# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e27c7b37-8fb7-4819-ac6e-4f4258055352/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 Rb5H5(OF3)2 / Pccn (56) / materials id 555178](https://mdr.nims.go.jp/datasets/41683d58-e728-457b-8ffe-24059f8833e9) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pccn" number: 56 Hall_symbol: "-P 2ab 2ac"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.063332539999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.483702700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.988406400000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.159000630000000, 0.517145200000000, 0.611974760000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.340999370000000, 0.517145200000000, 0.111974760000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.952815660000000, 0.159834900000000, 0.366888240000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.047184340000000, 0.659834900000000, 0.133111760000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.699408570000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.800591430000000 ] mass: 85.467800 - symbol: Rb # 7 coordinates: [ 0.840999370000000, 0.017145200000000, 0.888025240000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.199408570000000 ] mass: 85.467800 - symbol: Rb # 9 coordinates: [ 0.452815660000000, 0.659834900000000, 0.633111760000000 ] mass: 85.467800 - symbol: Rb # 10 coordinates: [ 0.659000630000000, 0.482854800000000, 0.888025240000000 ] mass: 85.467800 - symbol: Rb # 11 coordinates: [ 0.840999370000000, 0.482854800000000, 0.388025240000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.547184340000000, 0.340165100000000, 0.366888240000000 ] mass: 85.467800 - symbol: Rb # 13 coordinates: [ 0.047184340000000, 0.840165100000000, 0.633111760000000 ] mass: 85.467800 - symbol: Rb # 14 coordinates: [ 0.952815660000000, 0.340165100000000, 0.866888240000000 ] mass: 85.467800 - symbol: Rb # 15 coordinates: [ 0.452815660000000, 0.840165100000000, 0.133111760000000 ] mass: 85.467800 - symbol: Rb # 16 coordinates: [ 0.340999370000000, 0.982854800000000, 0.611974760000000 ] mass: 85.467800 - symbol: Rb # 17 coordinates: [ 0.750000000000000, 0.750000000000000, 0.300591430000000 ] mass: 85.467800 - symbol: Rb # 18 coordinates: [ 0.547184340000000, 0.159834900000000, 0.866888240000000 ] mass: 85.467800 - symbol: Rb # 19 coordinates: [ 0.659000630000000, 0.017145200000000, 0.388025240000000 ] mass: 85.467800 - symbol: Rb # 20 coordinates: [ 0.159000630000000, 0.982854800000000, 0.111974760000000 ] mass: 85.467800 - symbol: H # 21 coordinates: [ 0.061152770000000, 0.103169530000000, 0.832813590000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.438847230000000, 0.103169530000000, 0.332813590000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.107781480000000, 0.071055990000000, 0.618124830000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.438847230000000, 0.396830470000000, 0.832813590000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.892218520000000, 0.571055990000000, 0.881875170000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.892218520000000, 0.928944010000000, 0.381875170000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.561152770000000, 0.896830470000000, 0.667186410000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.392218520000000, 0.428944010000000, 0.618124830000000 ] mass: 1.007940 - symbol: H # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.629796890000000 ] mass: 1.007940 - symbol: H # 30 coordinates: [ 0.561152770000000, 0.603169530000000, 0.167186410000000 ] mass: 1.007940 - symbol: H # 31 coordinates: [ 0.392218520000000, 0.071055990000000, 0.118124830000000 ] mass: 1.007940 - symbol: H # 32 coordinates: [ 0.607781480000000, 0.928944010000000, 0.881875170000000 ] mass: 1.007940 - symbol: H # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.370203110000000 ] mass: 1.007940 - symbol: H # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.129796890000000 ] mass: 1.007940 - symbol: H # 35 coordinates: [ 0.938847230000000, 0.896830470000000, 0.167186410000000 ] mass: 1.007940 - symbol: H # 36 coordinates: [ 0.061152770000000, 0.396830470000000, 0.332813590000000 ] mass: 1.007940 - symbol: H # 37 coordinates: [ 0.607781480000000, 0.571055990000000, 0.381875170000000 ] mass: 1.007940 - symbol: H # 38 coordinates: [ 0.938847230000000, 0.603169530000000, 0.667186410000000 ] mass: 1.007940 - symbol: H # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.870203110000000 ] mass: 1.007940 - symbol: H # 40 coordinates: [ 0.107781480000000, 0.428944010000000, 0.118124830000000 ] mass: 1.007940 - symbol: O # 41 coordinates: [ 0.440263750000000, 0.049097340000000, 0.230411610000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.059736250000000, 0.049097340000000, 0.730411610000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.559736250000000, 0.549097340000000, 0.269588390000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.559736250000000, 0.950902660000000, 0.769588390000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.940263750000000, 0.950902660000000, 0.269588390000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.059736250000000, 0.450902660000000, 0.230411610000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.440263750000000, 0.450902660000000, 0.730411610000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.940263750000000, 0.549097340000000, 0.769588390000000 ] mass: 15.999400 - symbol: F # 49 coordinates: [ 0.674426900000000, 0.599962550000000, 0.555254850000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.325573100000000, 0.099962550000000, 0.944745150000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.947140200000000, 0.829503380000000, 0.994741350000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.825573100000000, 0.900037450000000, 0.555254850000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.261117540000000, 0.834360520000000, 0.869415490000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.738882460000000, 0.165639480000000, 0.130584510000000 ] mass: 18.998403 - symbol: F # 55 coordinates: [ 0.825573100000000, 0.599962550000000, 0.055254850000000 ] mass: 18.998403 - symbol: F # 56 coordinates: [ 0.238882460000000, 0.665639480000000, 0.869415490000000 ] mass: 18.998403 - symbol: F # 57 coordinates: [ 0.447140200000000, 0.329503380000000, 0.005258650000000 ] mass: 18.998403 - symbol: F # 58 coordinates: [ 0.052859800000000, 0.329503380000000, 0.505258650000000 ] mass: 18.998403 - symbol: F # 59 coordinates: [ 0.261117540000000, 0.665639480000000, 0.369415490000000 ] mass: 18.998403 - symbol: F # 60 coordinates: [ 0.325573100000000, 0.400037450000000, 0.444745150000000 ] mass: 18.998403 - symbol: F # 61 coordinates: [ 0.174426900000000, 0.400037450000000, 0.944745150000000 ] mass: 18.998403 - symbol: F # 62 coordinates: [ 0.674426900000000, 0.900037450000000, 0.055254850000000 ] mass: 18.998403 - symbol: F # 63 coordinates: [ 0.738882460000000, 0.334360520000000, 0.630584510000000 ] mass: 18.998403 - symbol: F # 64 coordinates: [ 0.238882460000000, 0.834360520000000, 0.369415490000000 ] mass: 18.998403 - symbol: F # 65 coordinates: [ 0.947140200000000, 0.670496620000000, 0.494741350000000 ] mass: 18.998403 - symbol: F # 66 coordinates: [ 0.174426900000000, 0.099962550000000, 0.444745150000000 ] mass: 18.998403 - symbol: F # 67 coordinates: [ 0.761117540000000, 0.165639480000000, 0.630584510000000 ] mass: 18.998403 - symbol: F # 68 coordinates: [ 0.552859800000000, 0.829503380000000, 0.494741350000000 ] mass: 18.998403 - symbol: F # 69 coordinates: [ 0.447140200000000, 0.170496620000000, 0.505258650000000 ] mass: 18.998403 - symbol: F # 70 coordinates: [ 0.052859800000000, 0.170496620000000, 0.005258650000000 ] mass: 18.998403 - symbol: F # 71 coordinates: [ 0.761117540000000, 0.334360520000000, 0.130584510000000 ] mass: 18.998403 - symbol: F # 72 coordinates: [ 0.552859800000000, 0.670496620000000, 0.994741350000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.082895833028242, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.074163604927302, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.143094139459319 ] # c*unit_cell: lattice: - [ 12.063332539999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.483702700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.988406400000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.159000630000000, 0.517145200000000, 0.611974760000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.340999370000000, 0.517145200000000, 0.111974760000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.952815660000000, 0.159834900000000, 0.366888240000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.047184340000000, 0.659834900000000, 0.133111760000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.699408570000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.800591430000000 ] mass: 85.467800 reduced_to: 6 - symbol: Rb # 7 coordinates: [ 0.840999370000000, 0.017145200000000, 0.888025240000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.199408570000000 ] mass: 85.467800 reduced_to: 8 - symbol: Rb # 9 coordinates: [ 0.452815660000000, 0.659834900000000, 0.633111760000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.659000630000000, 0.482854800000000, 0.888025240000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 11 coordinates: [ 0.840999370000000, 0.482854800000000, 0.388025240000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.547184340000000, 0.340165100000000, 0.366888240000000 ] mass: 85.467800 reduced_to: 12 - symbol: Rb # 13 coordinates: [ 0.047184340000000, 0.840165100000000, 0.633111760000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.952815660000000, 0.340165100000000, 0.866888240000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.452815660000000, 0.840165100000000, 0.133111760000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.340999370000000, 0.982854800000000, 0.611974760000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.750000000000000, 0.750000000000000, 0.300591430000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.547184340000000, 0.159834900000000, 0.866888240000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.659000630000000, 0.017145200000000, 0.388025240000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.159000630000000, 0.982854800000000, 0.111974760000000 ] mass: 85.467800 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.061152770000000, 0.103169530000000, 0.832813590000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.438847230000000, 0.103169530000000, 0.332813590000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.107781480000000, 0.071055990000000, 0.618124830000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.438847230000000, 0.396830470000000, 0.832813590000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.892218520000000, 0.571055990000000, 0.881875170000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.892218520000000, 0.928944010000000, 0.381875170000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.561152770000000, 0.896830470000000, 0.667186410000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.392218520000000, 0.428944010000000, 0.618124830000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.629796890000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.561152770000000, 0.603169530000000, 0.167186410000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.392218520000000, 0.071055990000000, 0.118124830000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.607781480000000, 0.928944010000000, 0.881875170000000 ] mass: 1.007940 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.370203110000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.129796890000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.938847230000000, 0.896830470000000, 0.167186410000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.061152770000000, 0.396830470000000, 0.332813590000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 37 coordinates: [ 0.607781480000000, 0.571055990000000, 0.381875170000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.938847230000000, 0.603169530000000, 0.667186410000000 ] mass: 1.007940 reduced_to: 38 - symbol: H # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.870203110000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.107781480000000, 0.428944010000000, 0.118124830000000 ] mass: 1.007940 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.440263750000000, 0.049097340000000, 0.230411610000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.059736250000000, 0.049097340000000, 0.730411610000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.559736250000000, 0.549097340000000, 0.269588390000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.559736250000000, 0.950902660000000, 0.769588390000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.940263750000000, 0.950902660000000, 0.269588390000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.059736250000000, 0.450902660000000, 0.230411610000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.440263750000000, 0.450902660000000, 0.730411610000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.940263750000000, 0.549097340000000, 0.769588390000000 ] mass: 15.999400 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.674426900000000, 0.599962550000000, 0.555254850000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.325573100000000, 0.099962550000000, 0.944745150000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.947140200000000, 0.829503380000000, 0.994741350000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.825573100000000, 0.900037450000000, 0.555254850000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.261117540000000, 0.834360520000000, 0.869415490000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.738882460000000, 0.165639480000000, 0.130584510000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.825573100000000, 0.599962550000000, 0.055254850000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.238882460000000, 0.665639480000000, 0.869415490000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.447140200000000, 0.329503380000000, 0.005258650000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.052859800000000, 0.329503380000000, 0.505258650000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.261117540000000, 0.665639480000000, 0.369415490000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.325573100000000, 0.400037450000000, 0.444745150000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 61 coordinates: [ 0.174426900000000, 0.400037450000000, 0.944745150000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.674426900000000, 0.900037450000000, 0.055254850000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 63 coordinates: [ 0.738882460000000, 0.334360520000000, 0.630584510000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.238882460000000, 0.834360520000000, 0.369415490000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.947140200000000, 0.670496620000000, 0.494741350000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.174426900000000, 0.099962550000000, 0.444745150000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.761117540000000, 0.165639480000000, 0.630584510000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.552859800000000, 0.829503380000000, 0.494741350000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.447140200000000, 0.170496620000000, 0.505258650000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.052859800000000, 0.170496620000000, 0.005258650000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.761117540000000, 0.334360520000000, 0.130584510000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 72 coordinates: [ 0.552859800000000, 0.670496620000000, 0.994741350000000 ] mass: 18.998403 reduced_to: 72supercell: lattice: - [ 12.063332539999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.483702700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.976812799999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.159000630000000, 0.517145200000000, 0.305987380000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.159000630000000, 0.517145200000000, 0.805987380000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.340999370000000, 0.517145200000000, 0.055987380000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.340999370000000, 0.517145200000000, 0.555987380000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 5 coordinates: [ 0.952815660000000, 0.159834900000000, 0.183444120000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.952815660000000, 0.159834900000000, 0.683444120000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 7 coordinates: [ 0.047184340000000, 0.659834900000000, 0.066555880000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.047184340000000, 0.659834900000000, 0.566555880000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.349704285000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.849704285000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.400295715000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.900295715000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 13 coordinates: [ 0.840999370000000, 0.017145200000000, 0.444012620000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.840999370000000, 0.017145200000000, 0.944012620000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.250000000000000, 0.250000000000000, 0.099704285000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.250000000000000, 0.250000000000000, 0.599704285000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 17 coordinates: [ 0.452815660000000, 0.659834900000000, 0.316555880000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.452815660000000, 0.659834900000000, 0.816555880000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 19 coordinates: [ 0.659000630000000, 0.482854800000000, 0.444012620000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.659000630000000, 0.482854800000000, 0.944012620000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 21 coordinates: [ 0.840999370000000, 0.482854800000000, 0.194012620000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.840999370000000, 0.482854800000000, 0.694012620000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 23 coordinates: [ 0.547184340000000, 0.340165100000000, 0.183444120000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 24 coordinates: [ 0.547184340000000, 0.340165100000000, 0.683444120000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 25 coordinates: [ 0.047184340000000, 0.840165100000000, 0.316555880000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.047184340000000, 0.840165100000000, 0.816555880000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 27 coordinates: [ 0.952815660000000, 0.340165100000000, 0.433444120000000 ] mass: 85.467800 reduced_to: 27 - symbol: Rb # 28 coordinates: [ 0.952815660000000, 0.340165100000000, 0.933444120000000 ] mass: 85.467800 reduced_to: 27 - symbol: Rb # 29 coordinates: [ 0.452815660000000, 0.840165100000000, 0.066555880000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 30 coordinates: [ 0.452815660000000, 0.840165100000000, 0.566555880000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 31 coordinates: [ 0.340999370000000, 0.982854800000000, 0.305987380000000 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 32 coordinates: [ 0.340999370000000, 0.982854800000000, 0.805987380000000 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 33 coordinates: [ 0.750000000000000, 0.750000000000000, 0.150295715000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.650295715000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 35 coordinates: [ 0.547184340000000, 0.159834900000000, 0.433444120000000 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 36 coordinates: [ 0.547184340000000, 0.159834900000000, 0.933444120000000 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 37 coordinates: [ 0.659000630000000, 0.017145200000000, 0.194012620000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 38 coordinates: [ 0.659000630000000, 0.017145200000000, 0.694012620000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 39 coordinates: [ 0.159000630000000, 0.982854800000000, 0.055987380000000 ] mass: 85.467800 reduced_to: 39 - symbol: Rb # 40 coordinates: [ 0.159000630000000, 0.982854800000000, 0.555987380000000 ] mass: 85.467800 reduced_to: 39 - symbol: H # 41 coordinates: [ 0.061152770000000, 0.103169530000000, 0.416406795000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.061152770000000, 0.103169530000000, 0.916406795000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.438847230000000, 0.103169530000000, 0.166406795000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.438847230000000, 0.103169530000000, 0.666406795000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.107781480000000, 0.071055990000000, 0.309062415000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.107781480000000, 0.071055990000000, 0.809062415000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.438847230000000, 0.396830470000000, 0.416406795000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 48 coordinates: [ 0.438847230000000, 0.396830470000000, 0.916406795000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 49 coordinates: [ 0.892218520000000, 0.571055990000000, 0.440937585000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.892218520000000, 0.571055990000000, 0.940937585000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.892218520000000, 0.928944010000000, 0.190937585000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 52 coordinates: [ 0.892218520000000, 0.928944010000000, 0.690937585000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 53 coordinates: [ 0.561152770000000, 0.896830470000000, 0.333593205000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.561152770000000, 0.896830470000000, 0.833593205000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.392218520000000, 0.428944010000000, 0.309062415000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.392218520000000, 0.428944010000000, 0.809062415000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.750000000000000, 0.250000000000000, 0.314898445000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.814898445000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.561152770000000, 0.603169530000000, 0.083593205000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 60 coordinates: [ 0.561152770000000, 0.603169530000000, 0.583593205000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 61 coordinates: [ 0.392218520000000, 0.071055990000000, 0.059062415000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.392218520000000, 0.071055990000000, 0.559062415000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.607781480000000, 0.928944010000000, 0.440937585000000 ] mass: 1.007940 reduced_to: 63 - symbol: H # 64 coordinates: [ 0.607781480000000, 0.928944010000000, 0.940937585000000 ] mass: 1.007940 reduced_to: 63 - symbol: H # 65 coordinates: [ 0.250000000000000, 0.750000000000000, 0.185101555000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.250000000000000, 0.750000000000000, 0.685101555000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.750000000000000, 0.250000000000000, 0.064898445000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 68 coordinates: [ 0.750000000000000, 0.250000000000000, 0.564898445000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 69 coordinates: [ 0.938847230000000, 0.896830470000000, 0.083593205000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.938847230000000, 0.896830470000000, 0.583593205000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.061152770000000, 0.396830470000000, 0.166406795000000 ] mass: 1.007940 reduced_to: 71 - symbol: H # 72 coordinates: [ 0.061152770000000, 0.396830470000000, 0.666406795000000 ] mass: 1.007940 reduced_to: 71 - symbol: H # 73 coordinates: [ 0.607781480000000, 0.571055990000000, 0.190937585000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.607781480000000, 0.571055990000000, 0.690937585000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.938847230000000, 0.603169530000000, 0.333593205000000 ] mass: 1.007940 reduced_to: 75 - symbol: H # 76 coordinates: [ 0.938847230000000, 0.603169530000000, 0.833593205000000 ] mass: 1.007940 reduced_to: 75 - symbol: H # 77 coordinates: [ 0.250000000000000, 0.750000000000000, 0.435101555000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.250000000000000, 0.750000000000000, 0.935101555000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.107781480000000, 0.428944010000000, 0.059062415000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 80 coordinates: [ 0.107781480000000, 0.428944010000000, 0.559062415000000 ] mass: 1.007940 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.440263750000000, 0.049097340000000, 0.115205805000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.440263750000000, 0.049097340000000, 0.615205805000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.059736250000000, 0.049097340000000, 0.365205805000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.059736250000000, 0.049097340000000, 0.865205805000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.559736250000000, 0.549097340000000, 0.134794195000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.559736250000000, 0.549097340000000, 0.634794195000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.559736250000000, 0.950902660000000, 0.384794195000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.559736250000000, 0.950902660000000, 0.884794195000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.940263750000000, 0.950902660000000, 0.134794195000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.940263750000000, 0.950902660000000, 0.634794195000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.059736250000000, 0.450902660000000, 0.115205805000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.059736250000000, 0.450902660000000, 0.615205805000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.440263750000000, 0.450902660000000, 0.365205805000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.440263750000000, 0.450902660000000, 0.865205805000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.940263750000000, 0.549097340000000, 0.384794195000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.940263750000000, 0.549097340000000, 0.884794195000000 ] mass: 15.999400 reduced_to: 95 - symbol: F # 97 coordinates: [ 0.674426900000000, 0.599962550000000, 0.277627425000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.674426900000000, 0.599962550000000, 0.777627425000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.325573100000000, 0.099962550000000, 0.472372575000000 ] mass: 18.998403 reduced_to: 99 - symbol: F # 100 coordinates: [ 0.325573100000000, 0.099962550000000, 0.972372575000000 ] mass: 18.998403 reduced_to: 99 - symbol: F # 101 coordinates: [ 0.947140200000000, 0.829503380000000, 0.497370675000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 102 coordinates: [ 0.947140200000000, 0.829503380000000, 0.997370675000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 103 coordinates: [ 0.825573100000000, 0.900037450000000, 0.277627425000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 104 coordinates: [ 0.825573100000000, 0.900037450000000, 0.777627425000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 105 coordinates: [ 0.261117540000000, 0.834360520000000, 0.434707745000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.261117540000000, 0.834360520000000, 0.934707745000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.738882460000000, 0.165639480000000, 0.065292255000000 ] mass: 18.998403 reduced_to: 107 - symbol: F # 108 coordinates: [ 0.738882460000000, 0.165639480000000, 0.565292255000000 ] mass: 18.998403 reduced_to: 107 - symbol: F # 109 coordinates: [ 0.825573100000000, 0.599962550000000, 0.027627425000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 110 coordinates: [ 0.825573100000000, 0.599962550000000, 0.527627425000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 111 coordinates: [ 0.238882460000000, 0.665639480000000, 0.434707745000000 ] mass: 18.998403 reduced_to: 111 - symbol: F # 112 coordinates: [ 0.238882460000000, 0.665639480000000, 0.934707745000000 ] mass: 18.998403 reduced_to: 111 - symbol: F # 113 coordinates: [ 0.447140200000000, 0.329503380000000, 0.002629325000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.447140200000000, 0.329503380000000, 0.502629325000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.052859800000000, 0.329503380000000, 0.252629325000000 ] mass: 18.998403 reduced_to: 115 - symbol: F # 116 coordinates: [ 0.052859800000000, 0.329503380000000, 0.752629325000000 ] mass: 18.998403 reduced_to: 115 - symbol: F # 117 coordinates: [ 0.261117540000000, 0.665639480000000, 0.184707745000000 ] mass: 18.998403 reduced_to: 117 - symbol: F # 118 coordinates: [ 0.261117540000000, 0.665639480000000, 0.684707745000000 ] mass: 18.998403 reduced_to: 117 - symbol: F # 119 coordinates: [ 0.325573100000000, 0.400037450000000, 0.222372575000000 ] mass: 18.998403 reduced_to: 119 - symbol: F # 120 coordinates: [ 0.325573100000000, 0.400037450000000, 0.722372575000000 ] mass: 18.998403 reduced_to: 119 - symbol: F # 121 coordinates: [ 0.174426900000000, 0.400037450000000, 0.472372575000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.174426900000000, 0.400037450000000, 0.972372575000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.674426900000000, 0.900037450000000, 0.027627425000000 ] mass: 18.998403 reduced_to: 123 - symbol: F # 124 coordinates: [ 0.674426900000000, 0.900037450000000, 0.527627425000000 ] mass: 18.998403 reduced_to: 123 - symbol: F # 125 coordinates: [ 0.738882460000000, 0.334360520000000, 0.315292255000000 ] mass: 18.998403 reduced_to: 125 - symbol: F # 126 coordinates: [ 0.738882460000000, 0.334360520000000, 0.815292255000000 ] mass: 18.998403 reduced_to: 125 - symbol: F # 127 coordinates: [ 0.238882460000000, 0.834360520000000, 0.184707745000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 128 coordinates: [ 0.238882460000000, 0.834360520000000, 0.684707745000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 129 coordinates: [ 0.947140200000000, 0.670496620000000, 0.247370675000000 ] mass: 18.998403 reduced_to: 129 - symbol: F # 130 coordinates: [ 0.947140200000000, 0.670496620000000, 0.747370675000000 ] mass: 18.998403 reduced_to: 129 - symbol: F # 131 coordinates: [ 0.174426900000000, 0.099962550000000, 0.222372575000000 ] mass: 18.998403 reduced_to: 131 - symbol: F # 132 coordinates: [ 0.174426900000000, 0.099962550000000, 0.722372575000000 ] mass: 18.998403 reduced_to: 131 - symbol: F # 133 coordinates: [ 0.761117540000000, 0.165639480000000, 0.315292255000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 134 coordinates: [ 0.761117540000000, 0.165639480000000, 0.815292255000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 135 coordinates: [ 0.552859800000000, 0.829503380000000, 0.247370675000000 ] mass: 18.998403 reduced_to: 135 - symbol: F # 136 coordinates: [ 0.552859800000000, 0.829503380000000, 0.747370675000000 ] mass: 18.998403 reduced_to: 135 - symbol: F # 137 coordinates: [ 0.447140200000000, 0.170496620000000, 0.252629325000000 ] mass: 18.998403 reduced_to: 137 - symbol: F # 138 coordinates: [ 0.447140200000000, 0.170496620000000, 0.752629325000000 ] mass: 18.998403 reduced_to: 137 - symbol: F # 139 coordinates: [ 0.052859800000000, 0.170496620000000, 0.002629325000000 ] mass: 18.998403 reduced_to: 139 - symbol: F # 140 coordinates: [ 0.052859800000000, 0.170496620000000, 0.502629325000000 ] mass: 18.998403 reduced_to: 139 - symbol: F # 141 coordinates: [ 0.761117540000000, 0.334360520000000, 0.065292255000000 ] mass: 18.998403 reduced_to: 141 - symbol: F # 142 coordinates: [ 0.761117540000000, 0.334360520000000, 0.565292255000000 ] mass: 18.998403 reduced_to: 141 - symbol: F # 143 coordinates: [ 0.552859800000000, 0.670496620000000, 0.497370675000000 ] mass: 18.998403 reduced_to: 143 - symbol: F # 144 coordinates: [ 0.552859800000000, 0.670496620000000, 0.997370675000000 ] mass: 18.998403 reduced_to: 143displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0250807500000000, -0.0010019700000000, 0.0035989800000000 ] - [ 0.0001845100000000, 0.0001593900000000, 0.0003173900000000 ] - [ -0.0003196000000000, 0.0001844100000000, -0.0019909700000000 ] - [ -0.0003211700000000, 0.0001580600000000, 0.0022671900000000 ] - [ 0.0002345800000000, 0.0009931100000000, 0.0006044900000000 ] - [ 0.0001616100000000, 0.0005561500000000, 0.0002536600000000 ] - [ -0.0009939400000000, -0.0002396100000000, 0.0008308200000000 ] - [ -0.0009080700000000, -0.0001005500000000, -0.0013631200000000 ] - [ -0.0011662000000000, -0.0018251200000000, 0.0010179800000000 ] - [ -0.0001836000000000, -0.0000088300000000, 0.0005468800000000 ] - [ 0.0009067200000000, -0.0004520400000000, -0.0007320700000000 ] - [ 0.0002028700000000, -0.0000422200000000, -0.0005362700000000 ] - [ -0.0003758700000000, 0.0001765800000000, -0.0003772700000000 ] - [ -0.0004444800000000, 0.0001576900000000, -0.0002664700000000 ] - [ -0.0007464700000000, -0.0005586600000000, 0.0001358600000000 ] - [ -0.0003568500000000, -0.0001387200000000, 0.0007607000000000 ] - [ 0.0030634400000000, 0.0024253000000000, -0.0002235100000000 ] - [ 0.0002922400000000, 0.0005620800000000, -0.0004141400000000 ] - [ 0.0020189600000000, -0.0000209600000000, -0.0001730900000000 ] - [ 0.0009150300000000, -0.0001649100000000, -0.0003042000000000 ] - [ 0.0021957500000000, 0.0003336000000000, 0.0012107700000000 ] - [ -0.0003011500000000, -0.0001018800000000, -0.0006254300000000 ] - [ 0.0010195400000000, -0.0008940800000000, -0.0000609600000000 ] - [ 0.0000729900000000, -0.0005393800000000, 0.0005154100000000 ] - [ -0.0009215500000000, -0.0014003800000000, -0.0004649800000000 ] - [ -0.0003415300000000, -0.0005426900000000, -0.0003669900000000 ] - [ 0.0012559900000000, 0.0020832500000000, -0.0015591000000000 ] - [ 0.0002027400000000, -0.0003134900000000, 0.0006212600000000 ] - [ 0.0004188800000000, -0.0002695500000000, -0.0005736600000000 ] - [ 0.0003586100000000, -0.0002981000000000, -0.0001631200000000 ] - [ -0.0005835100000000, -0.0000708800000000, 0.0003259400000000 ] - [ -0.0005513200000000, -0.0001765300000000, 0.0002978800000000 ] - [ 0.0007489900000000, -0.0003188900000000, -0.0003475000000000 ] - [ 0.0002806100000000, -0.0001364800000000, -0.0007258600000000 ] - [ 0.0001551300000000, 0.0002185600000000, 0.0004381400000000 ] - [ -0.0000503100000000, 0.0003950900000000, 0.0002948300000000 ] - [ 0.0008086000000000, 0.0001668900000000, -0.0003080700000000 ] - [ 0.0006501600000000, 0.0001664000000000, -0.0003163800000000 ] - [ 0.0002496600000000, -0.0001417800000000, 0.0002754300000000 ] - [ 0.0002498400000000, -0.0001388900000000, 0.0003489400000000 ] - [ -0.0000217700000000, 0.0003921400000000, -0.0001299800000000 ] - [ 0.0000516200000000, 0.0003070900000000, -0.0001374500000000 ] - [ -0.0000818200000000, 0.0000550500000000, -0.0003896100000000 ] - [ -0.0000811400000000, 0.0002438800000000, -0.0001450500000000 ] - [ -0.0003533900000000, 0.0000691900000000, 0.0005669500000000 ] - [ -0.0001705200000000, 0.0000954400000000, 0.0004605600000000 ] - [ 0.0001435400000000, -0.0016694200000000, 0.0015800400000000 ] - [ -0.0000497800000000, -0.0002232600000000, -0.0003784900000000 ] - [ 0.0025246000000000, -0.0002614700000000, -0.0026334400000000 ] - [ 0.0000716200000000, 0.0001409700000000, -0.0001816600000000 ] - [ 0.0001178300000000, -0.0001877100000000, -0.0003367000000000 ] - [ 0.0001455400000000, -0.0000999300000000, -0.0004618100000000 ] - [ 0.0001947200000000, -0.0000791800000000, 0.0003305800000000 ] - [ 0.0001070800000000, -0.0002368500000000, 0.0001793800000000 ] - [ 0.0037726000000000, -0.0019637300000000, 0.0009288400000000 ] - [ 0.0000307200000000, -0.0001157000000000, 0.0004043800000000 ] - [ 0.0001643700000000, 0.0003561600000000, -0.0000344800000000 ] - [ 0.0000447600000000, 0.0000212200000000, -0.0000706700000000 ] - [ 0.0001750800000000, 0.0004233200000000, -0.0000904600000000 ] - [ 0.0002461200000000, 0.0001311500000000, 0.0003860500000000 ] - [ 0.0000437500000000, 0.0001179400000000, 0.0003385900000000 ] - [ 0.0001403800000000, 0.0000686800000000, 0.0005339400000000 ] - [ 0.0000889400000000, -0.0001619600000000, -0.0002664700000000 ] - [ 0.0000035400000000, -0.0001239400000000, -0.0003586900000000 ] - [ -0.0004655600000000, 0.0028500600000000, -0.0001216500000000 ] - [ -0.0000919600000000, 0.0001652200000000, 0.0000960100000000 ] - [ 0.0001423400000000, 0.0003043400000000, -0.0000775800000000 ] - [ 0.0001551000000000, 0.0002991600000000, -0.0001256800000000 ] - [ -0.0000925600000000, -0.0003195200000000, 0.0002483000000000 ] - [ -0.0000759000000000, -0.0004387900000000, -0.0000350200000000 ] - [ -0.0001567000000000, 0.0011026500000000, 0.0025729300000000 ] - [ 0.0001047000000000, -0.0000915300000000, -0.0004067300000000 ] - [ 0.0006070900000000, 0.0002237100000000, -0.0000244700000000 ] - [ 0.0001018400000000, 0.0001578900000000, -0.0002256300000000 ] - [ 0.0031509500000000, -0.0022261100000000, 0.0005015600000000 ] - [ -0.0001019800000000, 0.0002185200000000, 0.0002081900000000 ] - [ 0.0000892500000000, 0.0019492400000000, 0.0003356000000000 ] - [ -0.0000595100000000, 0.0001007700000000, 0.0000232200000000 ] - [ -0.0012100800000000, 0.0000712300000000, 0.0015117600000000 ] - [ -0.0008195800000000, 0.0001852800000000, 0.0005464900000000 ] - [ 0.0002733000000000, 0.0004614700000000, 0.0008018900000000 ] - [ 0.0002515300000000, 0.0003944200000000, 0.0005010700000000 ] - [ -0.0000050700000000, 0.0003436300000000, 0.0005821200000000 ] - [ -0.0002004400000000, 0.0003378500000000, 0.0005963400000000 ] - [ -0.0013683300000000, 0.0002055000000000, -0.0003844000000000 ] - [ -0.0007493800000000, 0.0004042200000000, -0.0009131100000000 ] - [ -0.0005714400000000, -0.0004412300000000, -0.0007781100000000 ] - [ -0.0004256000000000, -0.0003644200000000, -0.0006242100000000 ] - [ 0.0003473200000000, -0.0002858400000000, -0.0007813600000000 ] - [ 0.0003124800000000, -0.0002431100000000, -0.0004669000000000 ] - [ 0.0018482400000000, 0.0000855900000000, -0.0001842700000000 ] - [ 0.0002989400000000, -0.0006336500000000, 0.0009144600000000 ] - [ -0.0028751700000000, 0.0012276500000000, -0.0011487600000000 ] - [ 0.0002148300000000, -0.0003610700000000, 0.0008776600000000 ] - [ 0.0043389100000000, -0.0003120800000000, -0.0023754300000000 ] - [ 0.0003555300000000, 0.0003335800000000, -0.0008490900000000 ] - [ -0.0015855400000000, -0.0001434000000000, -0.0004128800000000 ] - [ -0.0003368600000000, -0.0002712500000000, -0.0003546800000000 ] - [ 0.0000798500000000, -0.0000531800000000, 0.0000671100000000 ] - [ 0.0001005600000000, -0.0001564600000000, 0.0004049700000000 ] - [ 0.0000489500000000, -0.0000175200000000, -0.0001591200000000 ] - [ 0.0000232600000000, -0.0002235300000000, -0.0005839300000000 ] - [ -0.0001422200000000, 0.0004980800000000, -0.0003256600000000 ] - [ -0.0000083200000000, 0.0002598200000000, -0.0002408300000000 ] - [ -0.0000482300000000, -0.0015845500000000, -0.0000390100000000 ] - [ -0.0000793700000000, -0.0004411800000000, 0.0001612600000000 ] - [ -0.0000192800000000, 0.0001745900000000, -0.0001073900000000 ] - [ -0.0000183100000000, 0.0001772600000000, -0.0000508200000000 ] - [ -0.0002510700000000, -0.0000580200000000, -0.0008274400000000 ] - [ -0.0014779800000000, 0.0003162500000000, 0.0015887500000000 ] - [ 0.0020423100000000, 0.0009383300000000, 0.0009167500000000 ] - [ 0.0005010500000000, 0.0002227300000000, 0.0002435600000000 ] - [ -0.0000971000000000, -0.0002114000000000, 0.0008188600000000 ] - [ -0.0002374200000000, 0.0005969500000000, -0.0009080600000000 ] - [ 0.0021239300000000, -0.0005051200000000, 0.0001571300000000 ] - [ 0.0000950700000000, -0.0005583200000000, 0.0005563400000000 ] - [ 0.0018914300000000, 0.0003506300000000, -0.0006451100000000 ] - [ 0.0000795000000000, 0.0001895300000000, -0.0000576700000000 ] - [ 0.0042843100000000, -0.0017084700000000, -0.0015589800000000 ] - [ 0.0002234300000000, 0.0003661900000000, 0.0000750500000000 ] - [ 0.0022332000000000, -0.0002082900000000, 0.0006526300000000 ] - [ 0.0009806800000000, 0.0000408400000000, -0.0003603100000000 ] - [ -0.0002730100000000, 0.0002926900000000, -0.0003374200000000 ] - [ -0.0003310400000000, 0.0003174600000000, -0.0003087100000000 ] - [ -0.0006060600000000, -0.0007258900000000, -0.0001031300000000 ] - [ 0.0000236800000000, -0.0003914300000000, -0.0000831600000000 ] - [ 0.0006812700000000, -0.0020810000000000, 0.0001520700000000 ] - [ 0.0003124900000000, -0.0004645500000000, 0.0000487300000000 ] - [ -0.0011370600000000, 0.0029745700000000, -0.0019368800000000 ] - [ 0.0000299100000000, 0.0005068900000000, -0.0002785000000000 ] - [ 0.0004156800000000, -0.0001663200000000, 0.0002515900000000 ] - [ 0.0000891200000000, -0.0001963500000000, 0.0002466000000000 ] - [ -0.0004344800000000, 0.0000887100000000, -0.0001096000000000 ] - [ -0.0002612000000000, 0.0003387800000000, -0.0000813500000000 ] - [ -0.0005943100000000, -0.0008909800000000, -0.0002770400000000 ] - [ -0.0001845600000000, -0.0004420600000000, -0.0004343700000000 ] - [ -0.0001276500000000, 0.0008939900000000, 0.0005069600000000 ] - [ 0.0000345300000000, 0.0004627300000000, 0.0003746000000000 ] - [ 0.0001995400000000, 0.0003170000000000, 0.0003264400000000 ] - [ 0.0003997500000000, 0.0000238300000000, 0.0005779100000000 ] - [ -0.0005929000000000, -0.0006915700000000, -0.0002602700000000 ] - [ -0.0006155000000000, -0.0005216500000000, 0.0001079200000000 ] - [ -0.0007218200000000, 0.0002807800000000, -0.0008818100000000 ] - [ -0.0003447700000000, 0.0002401900000000, -0.0001701200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0263065800000000, 0.0014295900000000, -0.0029591200000000 ] - [ 0.0008308200000000, 0.0001972200000000, 0.0003106900000000 ] - [ -0.0007022600000000, 0.0001730400000000, 0.0026118900000000 ] - [ -0.0007038100000000, 0.0001990700000000, -0.0016360900000000 ] - [ 0.0001689200000000, -0.0000450500000000, 0.0001203100000000 ] - [ 0.0002408000000000, 0.0003914800000000, 0.0004719800000000 ] - [ 0.0006021100000000, 0.0011843100000000, -0.0015532700000000 ] - [ 0.0005150400000000, 0.0010471800000000, 0.0006364200000000 ] - [ 0.0011538100000000, 0.0018343900000000, 0.0001586500000000 ] - [ 0.0001829900000000, 0.0000091000000000, 0.0006295700000000 ] - [ -0.0009073800000000, 0.0004554600000000, -0.0004427200000000 ] - [ -0.0002024200000000, 0.0000427900000000, -0.0006406300000000 ] - [ -0.0006384000000000, 0.0001795300000000, -0.0002510100000000 ] - [ -0.0005704400000000, 0.0001991500000000, -0.0003618800000000 ] - [ 0.0007438500000000, 0.0005603400000000, 0.0010421500000000 ] - [ 0.0003549500000000, 0.0001410000000000, 0.0004135700000000 ] - [ -0.0026473300000000, -0.0014575500000000, -0.0004999500000000 ] - [ 0.0001079600000000, 0.0003857500000000, -0.0003113600000000 ] - [ -0.0010032900000000, -0.0003359400000000, -0.0004519600000000 ] - [ 0.0000998800000000, -0.0001917700000000, -0.0003259600000000 ] - [ -0.0032301400000000, -0.0006954700000000, -0.0018567000000000 ] - [ -0.0007128800000000, -0.0002549100000000, -0.0000017800000000 ] - [ -0.0014207800000000, -0.0000573400000000, 0.0007832600000000 ] - [ -0.0004751800000000, -0.0004084800000000, 0.0002107200000000 ] - [ 0.0005269200000000, 0.0004515800000000, -0.0002599300000000 ] - [ -0.0000594600000000, -0.0004049200000000, -0.0003579500000000 ] - [ -0.0008496200000000, -0.0030489500000000, 0.0022973500000000 ] - [ 0.0002006900000000, -0.0006340200000000, 0.0001043900000000 ] - [ -0.0000195400000000, -0.0006776600000000, -0.0001517000000000 ] - [ 0.0000405600000000, -0.0006492000000000, -0.0005622300000000 ] - [ -0.0004338100000000, -0.0002866000000000, 0.0003027800000000 ] - [ -0.0004643900000000, -0.0001798800000000, 0.0003305700000000 ] - [ -0.0007494800000000, 0.0003218000000000, -0.0008308600000000 ] - [ -0.0002803300000000, 0.0001372000000000, -0.0004494400000000 ] - [ -0.0005578000000000, 0.0007274300000000, 0.0002872300000000 ] - [ -0.0003518900000000, 0.0005519400000000, 0.0004306600000000 ] - [ 0.0002066300000000, 0.0001900800000000, -0.0003210300000000 ] - [ 0.0003648500000000, 0.0001900400000000, -0.0003101700000000 ] - [ 0.0007659300000000, -0.0002152300000000, 0.0003537000000000 ] - [ 0.0007662000000000, -0.0002183200000000, 0.0002783800000000 ] - [ 0.0001908400000000, 0.0001067000000000, -0.0002401800000000 ] - [ 0.0001170400000000, 0.0001921300000000, -0.0002318900000000 ] - [ -0.0000871000000000, 0.0004439800000000, 0.0000201600000000 ] - [ -0.0000877100000000, 0.0002555800000000, -0.0002239300000000 ] - [ 0.0001560600000000, 0.0001476600000000, 0.0002653400000000 ] - [ -0.0000265000000000, 0.0001214900000000, 0.0003711300000000 ] - [ -0.0003115400000000, 0.0011605100000000, -0.0019377300000000 ] - [ -0.0001192200000000, -0.0002763100000000, 0.0000090800000000 ] - [ -0.0023623100000000, 0.0004809000000000, 0.0017944300000000 ] - [ 0.0001274800000000, 0.0000753300000000, -0.0006523900000000 ] - [ 0.0000795700000000, -0.0000291700000000, -0.0004955200000000 ] - [ 0.0000516000000000, -0.0001170900000000, -0.0003700200000000 ] - [ -0.0000261600000000, -0.0004186400000000, 0.0000402000000000 ] - [ 0.0000617600000000, -0.0002631300000000, 0.0001899100000000 ] - [ -0.0035344300000000, 0.0017129000000000, -0.0001019500000000 ] - [ 0.0001655300000000, -0.0001014200000000, 0.0004267600000000 ] - [ -0.0001639400000000, -0.0003594700000000, -0.0001124400000000 ] - [ -0.0000443700000000, -0.0000232300000000, -0.0000759500000000 ] - [ -0.0000070200000000, 0.0000790300000000, 0.0004564800000000 ] - [ -0.0000777800000000, 0.0003676600000000, -0.0000149500000000 ] - [ 0.0001539100000000, 0.0000984300000000, 0.0004942800000000 ] - [ 0.0000562400000000, 0.0001480300000000, 0.0002977600000000 ] - [ -0.0002861800000000, -0.0000548600000000, -0.0005653900000000 ] - [ -0.0002001000000000, -0.0000934700000000, -0.0004727400000000 ] - [ 0.0004663900000000, -0.0028619500000000, 0.0002667000000000 ] - [ 0.0000924400000000, -0.0001699900000000, 0.0000501600000000 ] - [ -0.0001427800000000, -0.0003106300000000, -0.0000692500000000 ] - [ -0.0001550400000000, -0.0002982800000000, -0.0000206400000000 ] - [ -0.0000760500000000, -0.0001809900000000, 0.0001202100000000 ] - [ -0.0000926500000000, -0.0000602900000000, 0.0004050100000000 ] - [ 0.0003450100000000, -0.0016021700000000, -0.0029509600000000 ] - [ 0.0000636500000000, -0.0004060000000000, 0.0000354500000000 ] - [ -0.0008049500000000, -0.0000067800000000, -0.0008099100000000 ] - [ -0.0002987700000000, 0.0000590600000000, -0.0006060900000000 ] - [ -0.0033666000000000, 0.0027634600000000, -0.0001251700000000 ] - [ -0.0000666500000000, 0.0002815200000000, 0.0001607800000000 ] - [ -0.0000930400000000, -0.0019656300000000, -0.0001875400000000 ] - [ 0.0000591600000000, -0.0001026900000000, 0.0001238700000000 ] - [ 0.0010075800000000, -0.0002873100000000, -0.0006750300000000 ] - [ 0.0006338300000000, -0.0004050800000000, 0.0002712000000000 ] - [ 0.0003366900000000, 0.0002729500000000, 0.0004545300000000 ] - [ 0.0003593600000000, 0.0003388200000000, 0.0007560100000000 ] - [ -0.0006058800000000, 0.0003903000000000, 0.0006752300000000 ] - [ -0.0004104000000000, 0.0003955800000000, 0.0006610500000000 ] - [ 0.0007569000000000, 0.0005234100000000, -0.0008671700000000 ] - [ 0.0001398100000000, 0.0003279900000000, -0.0003459900000000 ] - [ -0.0000382300000000, -0.0002925200000000, -0.0004801900000000 ] - [ -0.0001869100000000, -0.0003648600000000, -0.0006338100000000 ] - [ 0.0002648000000000, -0.0004428900000000, -0.0004754500000000 ] - [ 0.0002981500000000, -0.0004893300000000, -0.0007910000000000 ] - [ -0.0024704800000000, -0.0008340700000000, 0.0014128600000000 ] - [ -0.0009171500000000, -0.0000982400000000, 0.0003505300000000 ] - [ 0.0034858900000000, -0.0019516400000000, 0.0023976300000000 ] - [ 0.0003969300000000, -0.0003706700000000, 0.0003805900000000 ] - [ -0.0040472900000000, 0.0011083300000000, 0.0012954900000000 ] - [ 0.0002540100000000, 0.0003978100000000, -0.0004071700000000 ] - [ 0.0014899400000000, -0.0003008400000000, -0.0001440500000000 ] - [ 0.0002397100000000, -0.0001714600000000, -0.0002036300000000 ] - [ 0.0000190600000000, -0.0003899200000000, 0.0004919500000000 ] - [ -0.0000026100000000, -0.0002863400000000, 0.0001534000000000 ] - [ 0.0000336000000000, -0.0008265400000000, -0.0006726000000000 ] - [ 0.0000601700000000, -0.0006200100000000, -0.0002476600000000 ] - [ 0.0002372600000000, -0.0000573600000000, -0.0002311500000000 ] - [ 0.0001048200000000, 0.0001823800000000, -0.0003171000000000 ] - [ -0.0003068900000000, 0.0008840100000000, 0.0002111300000000 ] - [ -0.0002782800000000, -0.0002747500000000, 0.0000105100000000 ] - [ 0.0003768400000000, 0.0005420100000000, -0.0000644400000000 ] - [ 0.0003765700000000, 0.0005416200000000, -0.0001218600000000 ] - [ 0.0003461800000000, -0.0003857300000000, 0.0002737200000000 ] - [ 0.0015764600000000, -0.0007600600000000, -0.0021484300000000 ] - [ -0.0016796900000000, -0.0001810200000000, -0.0007181700000000 ] - [ -0.0001435400000000, 0.0004927300000000, -0.0000720700000000 ] - [ 0.0001833300000000, -0.0006311800000000, 0.0000132400000000 ] - [ 0.0003243900000000, -0.0014337500000000, 0.0017310000000000 ] - [ -0.0022346800000000, -0.0003868900000000, 0.0006589800000000 ] - [ -0.0001803600000000, -0.0002855600000000, 0.0002751700000000 ] - [ -0.0022342900000000, 0.0004189700000000, 0.0007787500000000 ] - [ -0.0004370100000000, 0.0005255500000000, 0.0002305300000000 ] - [ -0.0040023000000000, 0.0019890900000000, 0.0020009700000000 ] - [ -0.0001251000000000, 0.0000765900000000, 0.0004837600000000 ] - [ -0.0023415400000000, 0.0006553100000000, -0.0000945800000000 ] - [ -0.0010751800000000, 0.0004011000000000, 0.0009153400000000 ] - [ 0.0001769800000000, 0.0001488600000000, -0.0002189800000000 ] - [ 0.0002345500000000, 0.0001242500000000, -0.0002499900000000 ] - [ 0.0009649600000000, 0.0000157300000000, -0.0000686900000000 ] - [ 0.0003341600000000, -0.0003259000000000, -0.0000887500000000 ] - [ -0.0003248500000000, 0.0013734100000000, 0.0000204300000000 ] - [ 0.0000450400000000, -0.0002532400000000, 0.0001245300000000 ] - [ 0.0011990500000000, -0.0021370300000000, 0.0011145300000000 ] - [ 0.0000542600000000, 0.0003365600000000, -0.0005524100000000 ] - [ -0.0005133100000000, -0.0002773900000000, 0.0003066000000000 ] - [ -0.0001865000000000, -0.0002466300000000, 0.0003120800000000 ] - [ 0.0000766800000000, 0.0006311500000000, -0.0000628200000000 ] - [ -0.0000961400000000, 0.0003782700000000, -0.0000913800000000 ] - [ 0.0005095600000000, 0.0000441100000000, -0.0005533200000000 ] - [ 0.0001001300000000, -0.0004018300000000, -0.0003977700000000 ] - [ 0.0002148300000000, -0.0000500800000000, 0.0003241600000000 ] - [ 0.0000511700000000, 0.0003805300000000, 0.0004567000000000 ] - [ -0.0002846800000000, 0.0005254300000000, 0.0005036300000000 ] - [ -0.0004873500000000, 0.0008198100000000, 0.0002524400000000 ] - [ 0.0002354100000000, -0.0000220200000000, 0.0000899500000000 ] - [ 0.0002586300000000, -0.0001931200000000, -0.0002818800000000 ] - [ 0.0006374600000000, 0.0005609300000000, 0.0000466200000000 ] - [ 0.0002608300000000, 0.0006013000000000, -0.0006593100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007976600000000, -0.0256243200000000, -0.0019211600000000 ] - [ 0.0004882900000000, -0.0002451600000000, 0.0003160200000000 ] - [ -0.0004893100000000, -0.0013857900000000, 0.0002958900000000 ] - [ -0.0005160500000000, -0.0013861300000000, 0.0004212500000000 ] - [ 0.0007024800000000, 0.0015915300000000, 0.0007837200000000 ] - [ 0.0002921300000000, 0.0007308300000000, 0.0002189400000000 ] - [ -0.0010402000000000, 0.0002100600000000, -0.0022745200000000 ] - [ -0.0009292400000000, 0.0001535100000000, 0.0011738100000000 ] - [ -0.0019522500000000, 0.0047283500000000, -0.0004392000000000 ] - [ -0.0000624100000000, 0.0000905900000000, 0.0006985800000000 ] - [ -0.0002927800000000, 0.0001210100000000, -0.0003755200000000 ] - [ -0.0000484400000000, -0.0000154300000000, -0.0006714500000000 ] - [ -0.0005065500000000, 0.0007407700000000, -0.0003059900000000 ] - [ -0.0004867000000000, 0.0004682700000000, -0.0003170500000000 ] - [ -0.0004016600000000, 0.0010019300000000, 0.0017868600000000 ] - [ -0.0001886200000000, 0.0003965900000000, -0.0000887800000000 ] - [ 0.0025565900000000, 0.0001929900000000, -0.0002455900000000 ] - [ 0.0002568500000000, 0.0003191700000000, -0.0003587500000000 ] - [ 0.0003505600000000, -0.0007727400000000, -0.0003566600000000 ] - [ 0.0004942500000000, -0.0004393900000000, -0.0003026400000000 ] - [ 0.0000116000000000, -0.0015848500000000, -0.0003594800000000 ] - [ -0.0004305700000000, -0.0005375800000000, -0.0003395900000000 ] - [ -0.0007867000000000, -0.0005574600000000, 0.0006353400000000 ] - [ -0.0002659100000000, -0.0005860100000000, 0.0002492200000000 ] - [ -0.0011102700000000, 0.0018241700000000, -0.0001611800000000 ] - [ -0.0002315500000000, -0.0003031100000000, -0.0003699900000000 ] - [ 0.0027685500000000, 0.0002410800000000, -0.0015106100000000 ] - [ 0.0003998500000000, -0.0005462700000000, 0.0006742400000000 ] - [ 0.0005289400000000, -0.0001197600000000, -0.0006777300000000 ] - [ 0.0005011800000000, -0.0001344600000000, -0.0000334300000000 ] - [ -0.0003984700000000, 0.0009652100000000, 0.0003063800000000 ] - [ -0.0005058800000000, 0.0000985900000000, 0.0003143100000000 ] - [ -0.0003172200000000, 0.0001042700000000, -0.0008666700000000 ] - [ -0.0000769700000000, 0.0000145300000000, -0.0004355900000000 ] - [ -0.0004183400000000, 0.0008467600000000, 0.0002616900000000 ] - [ -0.0002599600000000, 0.0006454100000000, 0.0004400300000000 ] - [ 0.0004957700000000, 0.0006288100000000, -0.0003319300000000 ] - [ 0.0004955800000000, 0.0004069300000000, -0.0003139100000000 ] - [ 0.0004677800000000, 0.0005569100000000, 0.0001733900000000 ] - [ 0.0004706200000000, 0.0005566500000000, 0.0004432400000000 ] - [ 0.0000894300000000, 0.0006983600000000, 0.0000853300000000 ] - [ 0.0000579700000000, 0.0005151800000000, 0.0000815500000000 ] - [ -0.0000873200000000, 0.0006489500000000, 0.0001913300000000 ] - [ -0.0000882300000000, 0.0003267900000000, -0.0001374200000000 ] - [ 0.0000778800000000, 0.0005172200000000, 0.0001450200000000 ] - [ -0.0000628800000000, 0.0001631400000000, 0.0003507800000000 ] - [ -0.0004669800000000, 0.0000086400000000, -0.0004599600000000 ] - [ -0.0000838900000000, -0.0004334400000000, 0.0000109800000000 ] - [ -0.0004290800000000, 0.0003263000000000, 0.0001346700000000 ] - [ 0.0001247900000000, -0.0000278700000000, -0.0005505300000000 ] - [ 0.0000740400000000, 0.0000992700000000, -0.0006159700000000 ] - [ 0.0000658000000000, -0.0000929900000000, -0.0003826200000000 ] - [ 0.0001485400000000, 0.0000173600000000, 0.0004143700000000 ] - [ 0.0000973200000000, -0.0001758200000000, 0.0002465900000000 ] - [ -0.0024799900000000, -0.0007448900000000, -0.0009068900000000 ] - [ 0.0000326900000000, -0.0001634000000000, 0.0003390700000000 ] - [ 0.0001217100000000, 0.0002383900000000, -0.0000685000000000 ] - [ 0.0000123100000000, 0.0000535900000000, -0.0000684800000000 ] - [ 0.0001658300000000, 0.0001359200000000, 0.0002141100000000 ] - [ 0.0001095800000000, -0.0000440000000000, 0.0004781000000000 ] - [ 0.0000327100000000, 0.0002198400000000, 0.0003673300000000 ] - [ -0.0001015400000000, 0.0002910100000000, 0.0001068600000000 ] - [ -0.0000847600000000, -0.0000411200000000, -0.0004124100000000 ] - [ -0.0001295400000000, -0.0000434300000000, -0.0005192300000000 ] - [ 0.0001784100000000, 0.0039316700000000, -0.0007730200000000 ] - [ 0.0000293300000000, 0.0000556100000000, 0.0002335400000000 ] - [ 0.0000521900000000, 0.0001437700000000, -0.0000047200000000 ] - [ 0.0000829300000000, 0.0002261600000000, -0.0001460800000000 ] - [ -0.0001579400000000, -0.0001049200000000, 0.0002286400000000 ] - [ -0.0001400600000000, 0.0001302400000000, 0.0005997500000000 ] - [ 0.0019530700000000, -0.0003810100000000, 0.0048648000000000 ] - [ 0.0000597500000000, -0.0000736900000000, -0.0003693700000000 ] - [ -0.0001272400000000, -0.0000885000000000, -0.0006335100000000 ] - [ -0.0000972400000000, 0.0000796700000000, -0.0004158000000000 ] - [ -0.0027237900000000, -0.0005204900000000, 0.0013092400000000 ] - [ -0.0001218200000000, 0.0000823400000000, 0.0003154100000000 ] - [ 0.0008495000000000, 0.0043261100000000, 0.0008897800000000 ] - [ 0.0000316400000000, 0.0000752800000000, -0.0000809000000000 ] - [ -0.0004949400000000, 0.0002074400000000, 0.0014691200000000 ] - [ 0.0011342100000000, -0.0008846600000000, -0.0017450900000000 ] - [ 0.0003285500000000, -0.0001569200000000, 0.0004756400000000 ] - [ 0.0004243800000000, 0.0000414700000000, 0.0007961700000000 ] - [ -0.0003736200000000, -0.0006949400000000, 0.0006204900000000 ] - [ -0.0003118600000000, 0.0000421600000000, 0.0005463500000000 ] - [ -0.0003861500000000, 0.0009191700000000, -0.0004801300000000 ] - [ -0.0002977100000000, 0.0006930100000000, -0.0007691600000000 ] - [ -0.0003852900000000, -0.0007963400000000, -0.0007496600000000 ] - [ -0.0002987100000000, -0.0005658100000000, -0.0005780300000000 ] - [ 0.0004425200000000, -0.0009940300000000, -0.0004753800000000 ] - [ 0.0003532000000000, -0.0007736400000000, -0.0008799500000000 ] - [ -0.0003508500000000, 0.0020787700000000, -0.0008749100000000 ] - [ -0.0010699800000000, 0.0004881700000000, 0.0019927400000000 ] - [ 0.0018250500000000, 0.0008177600000000, 0.0015708500000000 ] - [ 0.0003627600000000, -0.0001160200000000, 0.0005798000000000 ] - [ 0.0007231200000000, 0.0024608100000000, -0.0009692600000000 ] - [ 0.0003208700000000, 0.0007704700000000, -0.0005859800000000 ] - [ -0.0001140200000000, 0.0002962800000000, -0.0000946900000000 ] - [ -0.0000563800000000, -0.0000691600000000, -0.0002903200000000 ] - [ 0.0003380300000000, -0.0011176400000000, 0.0007461700000000 ] - [ 0.0001445400000000, -0.0006202300000000, 0.0001563200000000 ] - [ 0.0004124000000000, -0.0009522400000000, -0.0009752600000000 ] - [ 0.0001875100000000, -0.0007517500000000, -0.0002682700000000 ] - [ 0.0003383900000000, -0.0002737500000000, -0.0001576200000000 ] - [ 0.0000885800000000, 0.0000980800000000, -0.0003160700000000 ] - [ -0.0006742500000000, -0.0031473400000000, -0.0003164800000000 ] - [ -0.0001963000000000, -0.0005199600000000, 0.0002648500000000 ] - [ 0.0000895600000000, 0.0001658800000000, -0.0001785400000000 ] - [ 0.0001408900000000, 0.0001277000000000, -0.0000120200000000 ] - [ 0.0002032300000000, 0.0001784800000000, -0.0001054000000000 ] - [ 0.0004788900000000, 0.0000009500000000, -0.0007314000000000 ] - [ 0.0008153600000000, 0.0024361400000000, 0.0014664400000000 ] - [ 0.0000615100000000, 0.0005116200000000, 0.0004009800000000 ] - [ 0.0002286100000000, -0.0002354500000000, 0.0000546100000000 ] - [ 0.0004915400000000, -0.0003975300000000, 0.0008793100000000 ] - [ -0.0003179200000000, 0.0017434800000000, -0.0004233000000000 ] - [ -0.0000910100000000, -0.0004550000000000, 0.0005689900000000 ] - [ 0.0005812800000000, 0.0020385100000000, -0.0006923600000000 ] - [ -0.0002757900000000, 0.0005108600000000, -0.0002146300000000 ] - [ -0.0016654600000000, 0.0041835500000000, 0.0021007400000000 ] - [ 0.0001677800000000, 0.0004706300000000, 0.0003808600000000 ] - [ -0.0004831900000000, 0.0040250100000000, -0.0011334200000000 ] - [ 0.0002942300000000, 0.0003591800000000, -0.0005342300000000 ] - [ -0.0000637100000000, 0.0000003300000000, -0.0001516000000000 ] - [ -0.0000726800000000, -0.0000080700000000, -0.0003471200000000 ] - [ -0.0000710500000000, -0.0003198500000000, -0.0000990100000000 ] - [ 0.0001539700000000, -0.0003347700000000, -0.0000908000000000 ] - [ 0.0001201400000000, -0.0029154000000000, 0.0005491100000000 ] - [ 0.0001558000000000, -0.0005218600000000, -0.0000949200000000 ] - [ 0.0025862300000000, 0.0004380300000000, -0.0000496200000000 ] - [ 0.0001615200000000, 0.0005979600000000, -0.0007309400000000 ] - [ -0.0001252400000000, -0.0014005900000000, 0.0001581400000000 ] - [ -0.0000933000000000, -0.0005300800000000, 0.0003533500000000 ] - [ -0.0003441600000000, 0.0000360000000000, -0.0000584700000000 ] - [ -0.0002079000000000, 0.0002606600000000, -0.0000826900000000 ] - [ -0.0002830500000000, -0.0008975500000000, -0.0004353100000000 ] - [ -0.0000712900000000, -0.0005084300000000, -0.0005367400000000 ] - [ 0.0005109700000000, -0.0002932700000000, 0.0001007600000000 ] - [ 0.0001136900000000, 0.0002734800000000, 0.0004190700000000 ] - [ -0.0001187100000000, 0.0000029600000000, 0.0000036500000000 ] - [ -0.0001784500000000, -0.0004373200000000, 0.0006542000000000 ] - [ -0.0002801200000000, -0.0003322000000000, -0.0002069700000000 ] - [ -0.0004431600000000, -0.0003621100000000, 0.0001343600000000 ] - [ -0.0003060600000000, 0.0007195000000000, -0.0008629800000000 ] - [ -0.0001094200000000, 0.0006176400000000, -0.0003416300000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016392600000000, 0.0261141000000000, 0.0025444300000000 ] - [ 0.0005265800000000, 0.0006019100000000, 0.0003120500000000 ] - [ -0.0005305100000000, 0.0017414300000000, 0.0003398500000000 ] - [ -0.0005047900000000, 0.0017411400000000, 0.0001986200000000 ] - [ -0.0003046700000000, -0.0006446900000000, -0.0000614600000000 ] - [ 0.0001089100000000, 0.0002185400000000, 0.0005069600000000 ] - [ 0.0006360200000000, 0.0007290800000000, 0.0015461300000000 ] - [ 0.0005250000000000, 0.0007868800000000, -0.0018974800000000 ] - [ 0.0019776100000000, -0.0047774500000000, 0.0016299900000000 ] - [ 0.0000621000000000, -0.0000890900000000, 0.0004775400000000 ] - [ 0.0002931100000000, -0.0001250800000000, -0.0008004000000000 ] - [ 0.0000483400000000, 0.0000143100000000, -0.0005050000000000 ] - [ -0.0005099000000000, -0.0003832800000000, -0.0003214200000000 ] - [ -0.0005287500000000, -0.0001106700000000, -0.0003117600000000 ] - [ 0.0004044200000000, -0.0010026000000000, -0.0006183500000000 ] - [ 0.0001886400000000, -0.0003934300000000, 0.0012675000000000 ] - [ -0.0021472600000000, 0.0007466300000000, -0.0004784900000000 ] - [ 0.0001445600000000, 0.0006280500000000, -0.0003661600000000 ] - [ 0.0006657000000000, 0.0004161700000000, -0.0002726400000000 ] - [ 0.0005209100000000, 0.0000821900000000, -0.0003252000000000 ] - [ -0.0010174100000000, 0.0012311100000000, -0.0002637300000000 ] - [ -0.0005837500000000, 0.0001806800000000, -0.0002899200000000 ] - [ 0.0003855400000000, -0.0003881600000000, 0.0000896100000000 ] - [ -0.0001357100000000, -0.0003611000000000, 0.0004754600000000 ] - [ 0.0006988500000000, -0.0027587700000000, -0.0005622000000000 ] - [ -0.0001701100000000, -0.0006459600000000, -0.0003549400000000 ] - [ -0.0023814200000000, -0.0011810000000000, 0.0022468900000000 ] - [ 0.0000020200000000, -0.0004002900000000, 0.0000516100000000 ] - [ -0.0001260700000000, -0.0008294300000000, -0.0000485300000000 ] - [ -0.0000984000000000, -0.0008147900000000, -0.0006903200000000 ] - [ -0.0006142100000000, -0.0013224400000000, 0.0003218000000000 ] - [ -0.0005090300000000, -0.0004560000000000, 0.0003141000000000 ] - [ 0.0003170600000000, -0.0001064900000000, -0.0003097700000000 ] - [ 0.0000770900000000, -0.0000163000000000, -0.0007409700000000 ] - [ 0.0000186900000000, 0.0001027000000000, 0.0004641100000000 ] - [ -0.0001411000000000, 0.0003033900000000, 0.0002850000000000 ] - [ 0.0005194300000000, -0.0002712400000000, -0.0002969300000000 ] - [ 0.0005195500000000, -0.0000495400000000, -0.0003126400000000 ] - [ 0.0005471100000000, -0.0009137400000000, 0.0004525500000000 ] - [ 0.0005440400000000, -0.0009138200000000, 0.0001874400000000 ] - [ 0.0000782100000000, -0.0002001400000000, -0.0004522200000000 ] - [ 0.0001104200000000, -0.0000174300000000, -0.0004513800000000 ] - [ -0.0000808300000000, -0.0001515100000000, -0.0005614800000000 ] - [ -0.0000803800000000, 0.0001717600000000, -0.0002311500000000 ] - [ -0.0002772000000000, -0.0003018600000000, 0.0006889000000000 ] - [ -0.0001347900000000, 0.0000534300000000, 0.0004820200000000 ] - [ 0.0003000400000000, -0.0005009800000000, 0.0000861100000000 ] - [ -0.0000850600000000, -0.0000636000000000, -0.0003807700000000 ] - [ 0.0006325300000000, -0.0001108600000000, -0.0009806400000000 ] - [ 0.0000733300000000, 0.0002437400000000, -0.0002827700000000 ] - [ 0.0001219600000000, -0.0003163300000000, -0.0002168700000000 ] - [ 0.0001312400000000, -0.0001240100000000, -0.0004494500000000 ] - [ 0.0000204400000000, -0.0005151300000000, -0.0000446000000000 ] - [ 0.0000715800000000, -0.0003231900000000, 0.0001222700000000 ] - [ 0.0026793200000000, 0.0005411000000000, 0.0017432700000000 ] - [ 0.0001649400000000, -0.0000531300000000, 0.0004939100000000 ] - [ -0.0001229000000000, -0.0002317000000000, -0.0000783300000000 ] - [ -0.0000122000000000, -0.0000536600000000, -0.0000781200000000 ] - [ 0.0000030900000000, 0.0003610200000000, 0.0001562000000000 ] - [ 0.0000592000000000, 0.0005408600000000, -0.0001081400000000 ] - [ 0.0001660700000000, -0.0000038900000000, 0.0004661500000000 ] - [ 0.0003015100000000, -0.0000753000000000, 0.0007294300000000 ] - [ -0.0001126000000000, -0.0001757800000000, -0.0004198700000000 ] - [ -0.0000673200000000, -0.0001737700000000, -0.0003131600000000 ] - [ -0.0001679400000000, -0.0039239600000000, 0.0009043800000000 ] - [ -0.0000285400000000, -0.0000634100000000, -0.0000865200000000 ] - [ -0.0000525500000000, -0.0001449800000000, -0.0001421500000000 ] - [ -0.0000824400000000, -0.0002202900000000, -0.0000004500000000 ] - [ -0.0000112600000000, -0.0003948900000000, 0.0001389500000000 ] - [ -0.0000288800000000, -0.0006274200000000, -0.0002288400000000 ] - [ -0.0018009500000000, -0.0000919300000000, -0.0052829600000000 ] - [ 0.0001092100000000, -0.0004214300000000, -0.0000025800000000 ] - [ -0.0000702100000000, 0.0003045300000000, -0.0001998500000000 ] - [ -0.0001008600000000, 0.0001364900000000, -0.0004183500000000 ] - [ 0.0025495300000000, 0.0009935800000000, -0.0009271400000000 ] - [ -0.0000470100000000, 0.0004150800000000, 0.0000541700000000 ] - [ -0.0008404300000000, -0.0043149900000000, -0.0007261200000000 ] - [ -0.0000320500000000, -0.0000792500000000, 0.0002272200000000 ] - [ 0.0002911700000000, -0.0004229500000000, -0.0006298400000000 ] - [ -0.0013291700000000, 0.0006684100000000, 0.0025743300000000 ] - [ 0.0002753400000000, 0.0008971300000000, 0.0007825200000000 ] - [ 0.0001798000000000, 0.0006982900000000, 0.0004590900000000 ] - [ -0.0002307000000000, 0.0014330700000000, 0.0006342400000000 ] - [ -0.0002942600000000, 0.0006972400000000, 0.0007122200000000 ] - [ -0.0002211000000000, -0.0001813600000000, -0.0007782500000000 ] - [ -0.0003084800000000, 0.0000454100000000, -0.0004878600000000 ] - [ -0.0002220700000000, 0.0000571500000000, -0.0005092900000000 ] - [ -0.0003100300000000, -0.0001694300000000, -0.0006801600000000 ] - [ 0.0001680700000000, 0.0002591300000000, -0.0007806600000000 ] - [ 0.0002546000000000, 0.0000349500000000, -0.0003799000000000 ] - [ -0.0002648600000000, -0.0028416800000000, 0.0021187500000000 ] - [ 0.0004612500000000, -0.0012288200000000, -0.0007300800000000 ] - [ -0.0012116600000000, -0.0015674000000000, -0.0003111500000000 ] - [ 0.0002441300000000, -0.0006228200000000, 0.0006781600000000 ] - [ -0.0001204600000000, -0.0017186500000000, -0.0002886100000000 ] - [ 0.0002856000000000, -0.0000311700000000, -0.0006715100000000 ] - [ 0.0000134600000000, -0.0007390900000000, -0.0004648500000000 ] - [ -0.0000419500000000, -0.0003755300000000, -0.0002687600000000 ] - [ -0.0002419400000000, 0.0006747600000000, -0.0001918400000000 ] - [ -0.0000464300000000, 0.0001746000000000, 0.0004051400000000 ] - [ -0.0003243900000000, 0.0001120900000000, 0.0001398800000000 ] - [ -0.0001015000000000, -0.0000887200000000, -0.0005630500000000 ] - [ -0.0002378000000000, 0.0007194700000000, -0.0004006700000000 ] - [ 0.0000104500000000, 0.0003480400000000, -0.0002439600000000 ] - [ 0.0003122200000000, 0.0024331800000000, 0.0004833900000000 ] - [ -0.0001627400000000, -0.0001933800000000, -0.0000916500000000 ] - [ 0.0002700100000000, 0.0005471100000000, 0.0000065200000000 ] - [ 0.0002191500000000, 0.0005893900000000, -0.0001608400000000 ] - [ -0.0001048300000000, -0.0006219800000000, -0.0004552200000000 ] - [ -0.0003864200000000, -0.0004424300000000, 0.0001816400000000 ] - [ -0.0003826000000000, -0.0015761500000000, -0.0011622400000000 ] - [ 0.0002965600000000, 0.0002061600000000, -0.0002283400000000 ] - [ -0.0001431900000000, -0.0006074400000000, 0.0007775200000000 ] - [ -0.0004067500000000, -0.0004480900000000, -0.0000458300000000 ] - [ 0.0001314500000000, -0.0027953100000000, 0.0011965200000000 ] - [ 0.0000054000000000, -0.0003880200000000, 0.0002632600000000 ] - [ -0.0008659100000000, -0.0012046000000000, 0.0007622600000000 ] - [ -0.0000840300000000, 0.0002068500000000, 0.0003867500000000 ] - [ 0.0018904400000000, -0.0038152800000000, -0.0016179300000000 ] - [ -0.0000693600000000, -0.0000265800000000, 0.0001795900000000 ] - [ 0.0003949400000000, -0.0036604500000000, 0.0018404900000000 ] - [ -0.0003893800000000, 0.0000832900000000, 0.0010898100000000 ] - [ -0.0000342800000000, 0.0004453400000000, -0.0004067000000000 ] - [ -0.0000260300000000, 0.0004543700000000, -0.0002132600000000 ] - [ 0.0004314500000000, -0.0003992000000000, -0.0000725300000000 ] - [ 0.0002051600000000, -0.0003832500000000, -0.0000813900000000 ] - [ 0.0002341600000000, 0.0021965900000000, -0.0003703300000000 ] - [ 0.0002032500000000, -0.0001938400000000, 0.0002672100000000 ] - [ -0.0025022800000000, 0.0004293800000000, -0.0007893200000000 ] - [ -0.0000756800000000, 0.0002442800000000, -0.0001006900000000 ] - [ 0.0000278100000000, 0.0009576200000000, 0.0004046200000000 ] - [ -0.0000055000000000, 0.0000836500000000, 0.0002059800000000 ] - [ -0.0000138900000000, 0.0006778100000000, -0.0001145400000000 ] - [ -0.0001503700000000, 0.0004558200000000, -0.0000903300000000 ] - [ 0.0001960200000000, 0.0000573400000000, -0.0003968700000000 ] - [ -0.0000149600000000, -0.0003325800000000, -0.0002966700000000 ] - [ -0.0004291500000000, 0.0011332200000000, 0.0007332200000000 ] - [ -0.0000279400000000, 0.0005661700000000, 0.0004122400000000 ] - [ 0.0000337900000000, 0.0008365400000000, 0.0008292300000000 ] - [ 0.0000945200000000, 0.0012770600000000, 0.0001732600000000 ] - [ -0.0000794100000000, -0.0003873200000000, 0.0000339100000000 ] - [ 0.0000850900000000, -0.0003561000000000, -0.0003073600000000 ] - [ 0.0002191700000000, 0.0001236500000000, 0.0000297500000000 ] - [ 0.0000233600000000, 0.0002253600000000, -0.0004914200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0037723500000000, -0.0019908000000000, -0.0259377000000000 ] - [ 0.0005110500000000, 0.0001806300000000, 0.0015316700000000 ] - [ -0.0024497700000000, 0.0002895700000000, 0.0027389700000000 ] - [ 0.0018051000000000, 0.0001567300000000, 0.0027533300000000 ] - [ 0.0004208600000000, 0.0009216500000000, 0.0001316000000000 ] - [ 0.0000973300000000, 0.0003227200000000, 0.0006801200000000 ] - [ 0.0012535800000000, -0.0014247800000000, 0.0016518700000000 ] - [ -0.0013564700000000, 0.0017778700000000, 0.0014856600000000 ] - [ 0.0004075000000000, -0.0009880300000000, -0.0012749400000000 ] - [ -0.0000362100000000, 0.0001368000000000, 0.0012467200000000 ] - [ -0.0001657600000000, 0.0002265700000000, -0.0009735400000000 ] - [ 0.0000561300000000, -0.0000781500000000, -0.0002457800000000 ] - [ -0.0005706300000000, 0.0001703500000000, -0.0005043200000000 ] - [ -0.0004602100000000, 0.0001811400000000, -0.0001205600000000 ] - [ -0.0003203500000000, 0.0013069900000000, 0.0009412400000000 ] - [ 0.0002770400000000, -0.0008350500000000, 0.0012176300000000 ] - [ 0.0002747400000000, 0.0005179600000000, -0.0018806200000000 ] - [ 0.0001757700000000, 0.0004274800000000, 0.0002303200000000 ] - [ 0.0003685400000000, -0.0002201500000000, -0.0006187900000000 ] - [ 0.0004970100000000, -0.0001669300000000, 0.0000593000000000 ] - [ 0.0010265000000000, -0.0002253100000000, -0.0011877900000000 ] - [ -0.0008205600000000, -0.0002030800000000, 0.0003138700000000 ] - [ -0.0006663600000000, -0.0002250300000000, 0.0000343100000000 ] - [ -0.0000710100000000, -0.0006105900000000, 0.0007429900000000 ] - [ -0.0002691300000000, -0.0003683500000000, -0.0013224100000000 ] - [ -0.0001946000000000, -0.0004531900000000, 0.0001439300000000 ] - [ -0.0017610500000000, -0.0024078800000000, -0.0000137200000000 ] - [ 0.0005249800000000, -0.0001836700000000, 0.0012050800000000 ] - [ -0.0000922900000000, -0.0007518200000000, -0.0002809500000000 ] - [ 0.0004750100000000, -0.0002209600000000, -0.0002010600000000 ] - [ -0.0005196100000000, -0.0001711000000000, -0.0001850900000000 ] - [ -0.0004910500000000, -0.0001782200000000, 0.0006520500000000 ] - [ 0.0001667200000000, -0.0002037900000000, -0.0007883300000000 ] - [ -0.0001305900000000, 0.0001798300000000, -0.0003307100000000 ] - [ -0.0001438700000000, 0.0003454000000000, 0.0001278500000000 ] - [ -0.0002510700000000, 0.0005813200000000, 0.0005904900000000 ] - [ 0.0005013500000000, 0.0001958800000000, -0.0004992700000000 ] - [ 0.0005107300000000, 0.0001787900000000, -0.0001309500000000 ] - [ 0.0005429200000000, -0.0003061400000000, 0.0004022700000000 ] - [ 0.0004686300000000, -0.0000386600000000, 0.0004002000000000 ] - [ 0.0000993800000000, -0.0000585500000000, -0.0006178300000000 ] - [ 0.0000713800000000, 0.0004885200000000, 0.0001721900000000 ] - [ -0.0001169800000000, 0.0002353800000000, -0.0003383800000000 ] - [ -0.0000517600000000, 0.0002990100000000, -0.0000066800000000 ] - [ 0.0000708200000000, 0.0002195200000000, 0.0000105800000000 ] - [ -0.0002585100000000, 0.0000281500000000, 0.0007495000000000 ] - [ 0.0003861300000000, -0.0003024100000000, -0.0004884100000000 ] - [ -0.0001775700000000, -0.0003393800000000, 0.0002373100000000 ] - [ -0.0008975100000000, 0.0002213200000000, 0.0001272200000000 ] - [ 0.0001220100000000, 0.0001511300000000, 0.0000206100000000 ] - [ 0.0002210700000000, -0.0000595000000000, -0.0006699000000000 ] - [ -0.0000177400000000, -0.0001530900000000, -0.0001812200000000 ] - [ 0.0000788500000000, -0.0003789100000000, -0.0000734600000000 ] - [ 0.0000926500000000, -0.0001311000000000, 0.0004107400000000 ] - [ -0.0012989900000000, -0.0008024600000000, -0.0029460900000000 ] - [ 0.0004883700000000, 0.0000497300000000, 0.0011500700000000 ] - [ -0.0000250500000000, -0.0000520900000000, -0.0002193200000000 ] - [ 0.0000166400000000, 0.0000112200000000, 0.0000240200000000 ] - [ -0.0000372900000000, 0.0001321400000000, 0.0003059700000000 ] - [ 0.0002015200000000, 0.0003040300000000, 0.0002115100000000 ] - [ 0.0000370700000000, 0.0001463300000000, 0.0004127800000000 ] - [ 0.0001767200000000, 0.0000717900000000, 0.0004624700000000 ] - [ -0.0001511000000000, -0.0000615500000000, -0.0005510000000000 ] - [ -0.0000498100000000, -0.0001510100000000, -0.0002752300000000 ] - [ 0.0002285900000000, -0.0039787100000000, 0.0000068100000000 ] - [ 0.0000072200000000, 0.0005364000000000, 0.0002801100000000 ] - [ 0.0000625000000000, 0.0003468700000000, -0.0000650400000000 ] - [ -0.0000825600000000, -0.0003370300000000, -0.0000360900000000 ] - [ -0.0000216200000000, -0.0004392400000000, 0.0000507900000000 ] - [ -0.0001419200000000, -0.0000275900000000, 0.0004008400000000 ] - [ 0.0025929000000000, 0.0039776600000000, 0.0006730100000000 ] - [ 0.0000284500000000, -0.0011592500000000, 0.0010165400000000 ] - [ -0.0002955600000000, -0.0000304100000000, -0.0009584400000000 ] - [ 0.0000348000000000, 0.0001993900000000, 0.0000386100000000 ] - [ -0.0004082000000000, 0.0017060200000000, -0.0027636700000000 ] - [ -0.0001296900000000, -0.0001572100000000, 0.0008693200000000 ] - [ 0.0006584100000000, 0.0043390900000000, 0.0001259900000000 ] - [ -0.0001117400000000, -0.0006046600000000, 0.0002724800000000 ] - [ -0.0007801600000000, 0.0008178600000000, 0.0031943400000000 ] - [ -0.0016517200000000, -0.0001178400000000, 0.0035719400000000 ] - [ 0.0003889300000000, 0.0003937800000000, 0.0007708800000000 ] - [ 0.0002219800000000, 0.0003267600000000, 0.0004445300000000 ] - [ -0.0003684200000000, 0.0004418700000000, 0.0012397100000000 ] - [ -0.0002310100000000, 0.0002830200000000, 0.0001112700000000 ] - [ 0.0002457100000000, 0.0005385600000000, -0.0002974800000000 ] - [ -0.0007255900000000, 0.0002679100000000, -0.0011266800000000 ] - [ -0.0003047400000000, -0.0003323300000000, -0.0002992300000000 ] - [ -0.0003165100000000, -0.0004069500000000, -0.0009382100000000 ] - [ 0.0001675500000000, -0.0003096200000000, -0.0003722600000000 ] - [ 0.0004326200000000, -0.0004709300000000, -0.0009373700000000 ] - [ -0.0011201200000000, -0.0013417400000000, 0.0012060900000000 ] - [ 0.0008671400000000, 0.0000084900000000, -0.0021024300000000 ] - [ -0.0001628000000000, 0.0003734500000000, 0.0031801700000000 ] - [ 0.0002710800000000, -0.0004698400000000, -0.0003997000000000 ] - [ -0.0008405500000000, 0.0003080300000000, 0.0027298900000000 ] - [ 0.0001966200000000, 0.0005473100000000, -0.0016771800000000 ] - [ 0.0000151900000000, -0.0000802700000000, 0.0004657500000000 ] - [ -0.0000928900000000, -0.0003017400000000, -0.0008339800000000 ] - [ -0.0000778400000000, -0.0000886100000000, 0.0004450800000000 ] - [ 0.0001654500000000, -0.0003856500000000, 0.0000295300000000 ] - [ 0.0003361200000000, -0.0009747500000000, -0.0003039800000000 ] - [ -0.0002448900000000, 0.0001098200000000, -0.0006746100000000 ] - [ 0.0000011000000000, 0.0002118200000000, 0.0000947500000000 ] - [ 0.0000953900000000, 0.0002256600000000, -0.0006165200000000 ] - [ -0.0005460500000000, -0.0030328600000000, 0.0003310100000000 ] - [ -0.0001020100000000, 0.0000605700000000, -0.0001910000000000 ] - [ 0.0001126500000000, 0.0001163200000000, -0.0000960600000000 ] - [ 0.0002513700000000, 0.0005918000000000, -0.0001216500000000 ] - [ -0.0003742100000000, -0.0001328900000000, -0.0006650900000000 ] - [ 0.0008060800000000, -0.0004604700000000, -0.0007582500000000 ] - [ 0.0007516400000000, 0.0008596000000000, 0.0032265200000000 ] - [ 0.0003079400000000, 0.0007931100000000, -0.0006294900000000 ] - [ 0.0003733200000000, -0.0006649700000000, -0.0000320900000000 ] - [ -0.0004862300000000, -0.0001092900000000, 0.0006015200000000 ] - [ -0.0004080500000000, -0.0012978500000000, 0.0036492000000000 ] - [ 0.0000613900000000, 0.0001168700000000, -0.0008569700000000 ] - [ -0.0008844900000000, 0.0007074600000000, 0.0025269200000000 ] - [ -0.0002808800000000, -0.0000477300000000, -0.0006046100000000 ] - [ -0.0005270900000000, 0.0012234800000000, 0.0038958300000000 ] - [ -0.0002118500000000, 0.0003502300000000, -0.0008096800000000 ] - [ 0.0004849300000000, -0.0016821000000000, 0.0046282200000000 ] - [ 0.0006253800000000, -0.0004887800000000, -0.0018445900000000 ] - [ -0.0000543200000000, 0.0003022800000000, -0.0003780400000000 ] - [ -0.0000254400000000, 0.0001266500000000, -0.0002047800000000 ] - [ 0.0002817700000000, -0.0003409100000000, 0.0003962600000000 ] - [ 0.0001374300000000, -0.0003485200000000, -0.0003821300000000 ] - [ -0.0000146500000000, 0.0020902900000000, 0.0003722200000000 ] - [ 0.0001635200000000, -0.0007561400000000, -0.0002131900000000 ] - [ -0.0010251800000000, 0.0004858600000000, 0.0020733900000000 ] - [ 0.0002499100000000, 0.0005177200000000, -0.0014010400000000 ] - [ -0.0000598400000000, -0.0003976700000000, 0.0008447800000000 ] - [ 0.0000291400000000, -0.0000892300000000, -0.0002016300000000 ] - [ -0.0001866600000000, 0.0003964000000000, 0.0001575800000000 ] - [ -0.0001704500000000, 0.0003469400000000, -0.0002745800000000 ] - [ 0.0000150900000000, -0.0003497500000000, -0.0000491400000000 ] - [ -0.0000552700000000, -0.0004860500000000, -0.0007429900000000 ] - [ 0.0000555000000000, 0.0002607500000000, 0.0008297700000000 ] - [ 0.0000125300000000, 0.0004519000000000, 0.0000716300000000 ] - [ -0.0001351200000000, 0.0000359200000000, 0.0000733200000000 ] - [ 0.0000286500000000, 0.0010812400000000, 0.0005663100000000 ] - [ -0.0003555600000000, -0.0006094600000000, -0.0001567700000000 ] - [ 0.0000359400000000, -0.0001424200000000, -0.0002252400000000 ] - [ -0.0002898600000000, 0.0002623900000000, -0.0002261200000000 ] - [ 0.0001562500000000, 0.0005996600000000, -0.0007072900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0027801200000000, 0.0024727100000000, 0.0264814300000000 ] - [ 0.0005043000000000, 0.0001765900000000, -0.0009027300000000 ] - [ 0.0014536800000000, 0.0000667900000000, -0.0021239500000000 ] - [ -0.0027978900000000, 0.0002008000000000, -0.0021097300000000 ] - [ -0.0000189800000000, 0.0000276900000000, 0.0005954600000000 ] - [ 0.0003033600000000, 0.0006235800000000, 0.0000445000000000 ] - [ -0.0016673000000000, 0.0023886800000000, -0.0023849600000000 ] - [ 0.0009445000000000, -0.0008179500000000, -0.0022031600000000 ] - [ -0.0004115300000000, 0.0010003300000000, 0.0024406700000000 ] - [ 0.0000367500000000, -0.0001388300000000, -0.0000700100000000 ] - [ 0.0001670700000000, -0.0002284100000000, -0.0002051600000000 ] - [ -0.0000567200000000, 0.0000789400000000, -0.0009299000000000 ] - [ -0.0004444700000000, 0.0001857500000000, -0.0001255100000000 ] - [ -0.0005556800000000, 0.0001759400000000, -0.0005068100000000 ] - [ 0.0003214600000000, -0.0013121900000000, 0.0002379700000000 ] - [ -0.0002755600000000, 0.0008302500000000, -0.0000408900000000 ] - [ 0.0001162300000000, 0.0004234800000000, 0.0011541500000000 ] - [ 0.0002267900000000, 0.0005213200000000, -0.0009555000000000 ] - [ 0.0006473900000000, -0.0001363400000000, -0.0000126500000000 ] - [ 0.0005187400000000, -0.0001895700000000, -0.0006864500000000 ] - [ -0.0020411500000000, -0.0001297600000000, 0.0005697600000000 ] - [ -0.0001971400000000, -0.0001535000000000, -0.0009429000000000 ] - [ 0.0002641700000000, -0.0007222600000000, 0.0006938000000000 ] - [ -0.0003292800000000, -0.0003379000000000, -0.0000186500000000 ] - [ -0.0001307200000000, -0.0005864800000000, 0.0005952100000000 ] - [ -0.0002072800000000, -0.0004929500000000, -0.0008687100000000 ] - [ 0.0021548200000000, 0.0014564300000000, 0.0007253000000000 ] - [ -0.0001252300000000, -0.0007655000000000, -0.0004789900000000 ] - [ 0.0004936800000000, -0.0001954900000000, -0.0004423100000000 ] - [ -0.0000733300000000, -0.0007261600000000, -0.0005259000000000 ] - [ -0.0004964600000000, -0.0001865700000000, 0.0008134600000000 ] - [ -0.0005237700000000, -0.0001780700000000, -0.0000234000000000 ] - [ -0.0001657800000000, 0.0002032100000000, -0.0003852000000000 ] - [ 0.0001298700000000, -0.0001792600000000, -0.0008468800000000 ] - [ -0.0002578600000000, 0.0006023500000000, 0.0005960500000000 ] - [ -0.0001497300000000, 0.0003653600000000, 0.0001358500000000 ] - [ 0.0005142500000000, 0.0001607600000000, -0.0001287200000000 ] - [ 0.0005044000000000, 0.0001777100000000, -0.0004963300000000 ] - [ 0.0004723400000000, -0.0000505700000000, 0.0002279900000000 ] - [ 0.0005469100000000, -0.0003179300000000, 0.0002259800000000 ] - [ 0.0000695000000000, 0.0005564400000000, 0.0002456800000000 ] - [ 0.0000971400000000, 0.0000105300000000, -0.0005412900000000 ] - [ -0.0000514300000000, 0.0002642400000000, -0.0000299400000000 ] - [ -0.0001167800000000, 0.0001997000000000, -0.0003632600000000 ] - [ -0.0002685300000000, -0.0000026700000000, 0.0008220000000000 ] - [ 0.0000613100000000, 0.0001886800000000, 0.0000824200000000 ] - [ -0.0005521400000000, -0.0001927400000000, 0.0001099200000000 ] - [ 0.0000095600000000, -0.0001617300000000, -0.0006058700000000 ] - [ 0.0010915100000000, -0.0000051200000000, -0.0009734500000000 ] - [ 0.0000733800000000, 0.0000660300000000, -0.0008513300000000 ] - [ -0.0000248100000000, -0.0001584300000000, -0.0001604700000000 ] - [ 0.0002146900000000, -0.0000637200000000, -0.0006508600000000 ] - [ 0.0000896600000000, -0.0001203300000000, 0.0004429800000000 ] - [ 0.0000763100000000, -0.0003685300000000, -0.0000411700000000 ] - [ 0.0014792700000000, 0.0005953500000000, 0.0037798500000000 ] - [ -0.0002906900000000, -0.0002665000000000, -0.0003175300000000 ] - [ 0.0000248100000000, 0.0000550000000000, 0.0000722700000000 ] - [ -0.0000162900000000, -0.0000151400000000, -0.0001706600000000 ] - [ 0.0002069200000000, 0.0003667600000000, 0.0000654100000000 ] - [ -0.0000320400000000, 0.0001967500000000, 0.0001557500000000 ] - [ 0.0001619200000000, 0.0000694000000000, 0.0004218200000000 ] - [ 0.0000201800000000, 0.0001449900000000, 0.0003685200000000 ] - [ -0.0000464900000000, -0.0001551900000000, -0.0002819800000000 ] - [ -0.0001459400000000, -0.0000667700000000, -0.0005547400000000 ] - [ -0.0002243900000000, 0.0039778900000000, 0.0001385400000000 ] - [ -0.0000067100000000, -0.0005369800000000, -0.0001335800000000 ] - [ -0.0000629800000000, -0.0003508700000000, -0.0000812300000000 ] - [ 0.0000828600000000, 0.0003401400000000, -0.0001109200000000 ] - [ -0.0001475300000000, -0.0000592400000000, 0.0003210200000000 ] - [ -0.0000269500000000, -0.0004715700000000, -0.0000320700000000 ] - [ -0.0024551400000000, -0.0045191900000000, -0.0010465900000000 ] - [ 0.0001398800000000, 0.0006551300000000, -0.0013808000000000 ] - [ 0.0000991100000000, 0.0002478300000000, 0.0001291200000000 ] - [ -0.0002322800000000, 0.0000173900000000, -0.0008705000000000 ] - [ 0.0002609000000000, -0.0012127800000000, 0.0031229100000000 ] - [ -0.0000393000000000, 0.0006567900000000, -0.0004999100000000 ] - [ -0.0006544200000000, -0.0043344100000000, 0.0000252100000000 ] - [ 0.0001124500000000, 0.0006084700000000, -0.0001255000000000 ] - [ 0.0005654300000000, -0.0010481000000000, -0.0023832100000000 ] - [ 0.0014485200000000, -0.0001087500000000, -0.0027194500000000 ] - [ 0.0002189500000000, 0.0003416800000000, 0.0004834900000000 ] - [ 0.0003878700000000, 0.0004071500000000, 0.0008139900000000 ] - [ -0.0002415900000000, 0.0002934700000000, 0.0000192800000000 ] - [ -0.0003793200000000, 0.0004507600000000, 0.0011457400000000 ] - [ -0.0008590700000000, 0.0001927400000000, -0.0009649900000000 ] - [ 0.0001124500000000, 0.0004640500000000, -0.0001299600000000 ] - [ -0.0003047800000000, -0.0004017800000000, -0.0009577000000000 ] - [ -0.0002966700000000, -0.0003226500000000, -0.0003211500000000 ] - [ 0.0004454800000000, -0.0004205600000000, -0.0008882500000000 ] - [ 0.0001783800000000, -0.0002624600000000, -0.0003192300000000 ] - [ 0.0004546500000000, 0.0005484200000000, -0.0001123400000000 ] - [ -0.0014711800000000, -0.0007363500000000, 0.0033477400000000 ] - [ 0.0007819000000000, -0.0011148800000000, -0.0019113000000000 ] - [ 0.0003373900000000, -0.0002615600000000, 0.0016576200000000 ] - [ 0.0013896500000000, 0.0004325400000000, -0.0039602400000000 ] - [ 0.0004165400000000, 0.0001849700000000, 0.0004193800000000 ] - [ -0.0001131800000000, -0.0003624500000000, -0.0010258600000000 ] - [ -0.0000042600000000, -0.0001412400000000, 0.0002752800000000 ] - [ 0.0001756200000000, -0.0003541400000000, 0.0001157400000000 ] - [ -0.0000686100000000, -0.0000560000000000, 0.0005279000000000 ] - [ -0.0002505400000000, 0.0001301000000000, -0.0005233300000000 ] - [ 0.0003313000000000, -0.0009572500000000, -0.0001583800000000 ] - [ 0.0000947800000000, 0.0002317200000000, -0.0006527600000000 ] - [ 0.0000020400000000, 0.0002163300000000, 0.0000585100000000 ] - [ 0.0001882100000000, 0.0023214000000000, -0.0001580700000000 ] - [ -0.0002565200000000, -0.0007794500000000, 0.0003623200000000 ] - [ 0.0002448600000000, 0.0005979400000000, -0.0000769300000000 ] - [ 0.0001071600000000, 0.0001269700000000, -0.0000498900000000 ] - [ 0.0004741900000000, -0.0003096000000000, 0.0001040400000000 ] - [ -0.0007108400000000, 0.0000201000000000, 0.0002108500000000 ] - [ -0.0003369900000000, -0.0000112700000000, -0.0029657600000000 ] - [ 0.0000477600000000, -0.0000823200000000, 0.0008026100000000 ] - [ -0.0002901500000000, -0.0001756600000000, 0.0008615600000000 ] - [ 0.0005687000000000, -0.0007342800000000, 0.0002360900000000 ] - [ 0.0003162200000000, 0.0004429200000000, -0.0028378900000000 ] - [ -0.0001450200000000, -0.0009556900000000, 0.0016833500000000 ] - [ 0.0005811300000000, 0.0001039500000000, -0.0024208300000000 ] - [ -0.0000776400000000, 0.0007575000000000, 0.0007751700000000 ] - [ 0.0006822800000000, -0.0008277800000000, -0.0033591200000000 ] - [ 0.0003075900000000, 0.0000941900000000, 0.0013661800000000 ] - [ -0.0005596100000000, 0.0019179800000000, -0.0037913900000000 ] - [ -0.0007208800000000, 0.0009359400000000, 0.0024070400000000 ] - [ -0.0000421300000000, 0.0001400200000000, -0.0001808200000000 ] - [ -0.0000714700000000, 0.0003158200000000, -0.0003521400000000 ] - [ 0.0000758000000000, -0.0003752000000000, -0.0005673500000000 ] - [ 0.0002211300000000, -0.0003687000000000, 0.0002100200000000 ] - [ 0.0003705600000000, -0.0028024100000000, -0.0002008900000000 ] - [ 0.0001937800000000, 0.0000335700000000, 0.0003863700000000 ] - [ 0.0010940300000000, 0.0003678600000000, -0.0029157500000000 ] - [ -0.0001633500000000, 0.0003246500000000, 0.0005685700000000 ] - [ -0.0000369400000000, -0.0000456300000000, -0.0002876300000000 ] - [ -0.0001260600000000, -0.0003523700000000, 0.0007601200000000 ] - [ -0.0001705400000000, 0.0003190400000000, -0.0003299000000000 ] - [ -0.0001864100000000, 0.0003697700000000, 0.0001017700000000 ] - [ -0.0000992600000000, -0.0004914600000000, -0.0007828600000000 ] - [ -0.0000299700000000, -0.0003585700000000, -0.0000890100000000 ] - [ 0.0000298300000000, 0.0005807500000000, 0.0000001800000000 ] - [ 0.0000717800000000, 0.0003921200000000, 0.0007600600000000 ] - [ 0.0000509600000000, 0.0008081000000000, 0.0007556000000000 ] - [ -0.0001129000000000, -0.0002366400000000, 0.0002666900000000 ] - [ -0.0000017200000000, -0.0001080000000000, -0.0000171400000000 ] - [ -0.0003924500000000, -0.0005722400000000, 0.0000540900000000 ] - [ 0.0002041900000000, 0.0005794700000000, -0.0006013700000000 ] - [ -0.0002423300000000, 0.0002428700000000, -0.0001263600000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005387800000000, 0.0006811700000000, 0.0005336000000000 ] - [ 0.0004675600000000, 0.0002699300000000, 0.0002112400000000 ] - [ -0.0001519000000000, 0.0003977700000000, 0.0002566900000000 ] - [ -0.0003574000000000, 0.0002378800000000, 0.0003651600000000 ] - [ -0.0251521700000000, -0.0014306800000000, 0.0005757400000000 ] - [ -0.0001615600000000, 0.0004693500000000, 0.0003623100000000 ] - [ -0.0004896800000000, 0.0005962900000000, -0.0003968000000000 ] - [ -0.0003234300000000, 0.0004884100000000, -0.0003427700000000 ] - [ 0.0015846500000000, 0.0008618500000000, 0.0020574700000000 ] - [ 0.0002639900000000, 0.0001165500000000, 0.0001407100000000 ] - [ -0.0000425700000000, 0.0001618300000000, -0.0007373600000000 ] - [ -0.0000421400000000, 0.0001090500000000, -0.0004762900000000 ] - [ -0.0012156900000000, 0.0009047500000000, -0.0014651300000000 ] - [ -0.0013002300000000, 0.0010166500000000, 0.0011477400000000 ] - [ 0.0035281900000000, 0.0018413400000000, -0.0009813900000000 ] - [ 0.0001396300000000, 0.0000775900000000, 0.0007784200000000 ] - [ 0.0004837800000000, 0.0005081600000000, -0.0003713800000000 ] - [ 0.0003650000000000, 0.0004798700000000, -0.0003607000000000 ] - [ 0.0006671200000000, -0.0004775500000000, -0.0005876800000000 ] - [ 0.0007272500000000, -0.0005050300000000, -0.0000216700000000 ] - [ -0.0012286200000000, -0.0010839000000000, -0.0003834400000000 ] - [ -0.0006482800000000, -0.0002092300000000, -0.0003077500000000 ] - [ 0.0012406100000000, -0.0009068800000000, 0.0003879800000000 ] - [ -0.0000010900000000, -0.0005028100000000, 0.0003652100000000 ] - [ -0.0008281000000000, -0.0010338500000000, -0.0003112900000000 ] - [ -0.0004477200000000, -0.0005884000000000, -0.0004261700000000 ] - [ -0.0010314900000000, -0.0005052600000000, 0.0004294700000000 ] - [ -0.0010313400000000, -0.0003327200000000, 0.0004121700000000 ] - [ 0.0007415100000000, -0.0004717500000000, -0.0003223200000000 ] - [ 0.0004111300000000, -0.0004906700000000, -0.0003741500000000 ] - [ 0.0007130100000000, -0.0007667600000000, 0.0007812100000000 ] - [ -0.0002340100000000, -0.0002434200000000, 0.0001846300000000 ] - [ -0.0000583600000000, 0.0003027400000000, -0.0005204000000000 ] - [ -0.0000419400000000, 0.0000377600000000, -0.0006036000000000 ] - [ 0.0007853700000000, 0.0004871700000000, -0.0000511100000000 ] - [ 0.0007857800000000, 0.0005123000000000, 0.0008238700000000 ] - [ 0.0033529200000000, 0.0025173000000000, -0.0003930500000000 ] - [ 0.0006001400000000, 0.0002341400000000, -0.0002882300000000 ] - [ 0.0015569100000000, -0.0027607300000000, -0.0016505900000000 ] - [ 0.0005079400000000, -0.0003772300000000, 0.0006388900000000 ] - [ -0.0000806700000000, 0.0009639100000000, 0.0011105000000000 ] - [ 0.0000802700000000, -0.0007476300000000, -0.0017066300000000 ] - [ 0.0004407900000000, 0.0002851800000000, -0.0001773100000000 ] - [ -0.0000349100000000, 0.0002967300000000, -0.0001583400000000 ] - [ 0.0003524000000000, -0.0025519900000000, 0.0056781500000000 ] - [ 0.0000625000000000, 0.0002003800000000, 0.0002242500000000 ] - [ 0.0000520500000000, -0.0002635500000000, -0.0001535600000000 ] - [ 0.0000061000000000, -0.0002295400000000, -0.0002348000000000 ] - [ 0.0000122400000000, 0.0000986600000000, -0.0003584800000000 ] - [ -0.0000759800000000, 0.0001387500000000, -0.0002667700000000 ] - [ -0.0005612400000000, 0.0009945100000000, -0.0001979700000000 ] - [ -0.0000232900000000, -0.0001438000000000, -0.0002933100000000 ] - [ 0.0002787900000000, -0.0001251200000000, 0.0001081300000000 ] - [ 0.0001207600000000, -0.0001569300000000, 0.0003102700000000 ] - [ 0.0005218900000000, 0.0000353100000000, 0.0007779700000000 ] - [ 0.0001938000000000, -0.0000808600000000, 0.0004796400000000 ] - [ 0.0015404700000000, -0.0038953700000000, -0.0015594400000000 ] - [ -0.0000204500000000, -0.0001733500000000, 0.0000753400000000 ] - [ 0.0001450200000000, 0.0002008200000000, 0.0002716700000000 ] - [ 0.0001142100000000, 0.0002478500000000, 0.0001521400000000 ] - [ 0.0006411800000000, -0.0000119500000000, 0.0006964000000000 ] - [ 0.0003908700000000, 0.0000325300000000, 0.0006996800000000 ] - [ -0.0001325200000000, -0.0000354700000000, -0.0005322300000000 ] - [ 0.0001828600000000, -0.0001226100000000, -0.0000719600000000 ] - [ 0.0000700600000000, -0.0004697000000000, 0.0000720500000000 ] - [ 0.0000191800000000, -0.0000806900000000, 0.0000674900000000 ] - [ 0.0012355800000000, -0.0037039200000000, 0.0016071000000000 ] - [ -0.0000503800000000, -0.0001893000000000, -0.0002199900000000 ] - [ -0.0001113800000000, 0.0000254100000000, 0.0007037600000000 ] - [ -0.0001614600000000, -0.0002129700000000, 0.0001695700000000 ] - [ 0.0000192200000000, 0.0014326700000000, -0.0012459700000000 ] - [ 0.0000643700000000, -0.0002247900000000, -0.0002076500000000 ] - [ -0.0000151000000000, 0.0000711600000000, -0.0003700900000000 ] - [ -0.0000666000000000, 0.0001162500000000, -0.0003755300000000 ] - [ -0.0001708900000000, 0.0002440700000000, 0.0001543500000000 ] - [ -0.0001062100000000, 0.0002399400000000, 0.0001940200000000 ] - [ 0.0000007600000000, -0.0001567800000000, 0.0000859900000000 ] - [ -0.0000201700000000, -0.0002620800000000, 0.0000649600000000 ] - [ -0.0000017600000000, 0.0000662600000000, 0.0002104800000000 ] - [ -0.0002608000000000, -0.0000372000000000, 0.0006306100000000 ] - [ -0.0010551400000000, 0.0003864900000000, 0.0004566400000000 ] - [ -0.0000266600000000, 0.0003711300000000, 0.0004958700000000 ] - [ 0.0018418300000000, 0.0009608000000000, -0.0018624900000000 ] - [ -0.0000192700000000, 0.0010468300000000, 0.0016910600000000 ] - [ -0.0005847800000000, 0.0005381900000000, -0.0007156000000000 ] - [ -0.0004124900000000, 0.0003723300000000, -0.0006046700000000 ] - [ -0.0008555200000000, -0.0006363200000000, -0.0003621400000000 ] - [ -0.0006564000000000, -0.0004547500000000, -0.0009246500000000 ] - [ 0.0021742000000000, -0.0011583500000000, -0.0010216900000000 ] - [ 0.0005833200000000, -0.0003629400000000, -0.0006184100000000 ] - [ 0.0000342500000000, -0.0014780900000000, 0.0013267500000000 ] - [ -0.0001287600000000, -0.0004479700000000, 0.0005238000000000 ] - [ -0.0002212100000000, -0.0004094300000000, 0.0004486900000000 ] - [ 0.0000669800000000, -0.0003958300000000, 0.0006323800000000 ] - [ 0.0006194200000000, 0.0003748600000000, -0.0006365600000000 ] - [ 0.0005196800000000, 0.0003282100000000, -0.0006836700000000 ] - [ -0.0001657700000000, -0.0001271500000000, -0.0002566100000000 ] - [ -0.0000771400000000, -0.0002024900000000, -0.0003779800000000 ] - [ -0.0005021900000000, -0.0000974000000000, -0.0001874900000000 ] - [ -0.0008681600000000, 0.0000003400000000, 0.0005982400000000 ] - [ 0.0003272300000000, -0.0004588500000000, -0.0004217200000000 ] - [ 0.0004643600000000, -0.0006792300000000, -0.0007041400000000 ] - [ 0.0005509400000000, -0.0009015700000000, -0.0000553900000000 ] - [ 0.0001917100000000, 0.0001148200000000, -0.0005339100000000 ] - [ -0.0002458600000000, -0.0001563800000000, -0.0000176400000000 ] - [ -0.0003552600000000, -0.0000170200000000, 0.0002769500000000 ] - [ 0.0004072800000000, 0.0014158800000000, -0.0009884100000000 ] - [ 0.0002138200000000, 0.0004350100000000, 0.0002214700000000 ] - [ 0.0002803600000000, -0.0001490600000000, -0.0004524200000000 ] - [ 0.0001947200000000, -0.0002275900000000, -0.0002639100000000 ] - [ 0.0001394300000000, 0.0004235300000000, 0.0000252700000000 ] - [ 0.0001734500000000, 0.0004948800000000, 0.0001226700000000 ] - [ -0.0008358800000000, -0.0005151900000000, 0.0005296800000000 ] - [ -0.0003369100000000, -0.0003849900000000, 0.0003712700000000 ] - [ 0.0038316400000000, 0.0023775400000000, 0.0021033000000000 ] - [ 0.0001198300000000, -0.0004960200000000, 0.0004535700000000 ] - [ -0.0002927800000000, 0.0006013300000000, 0.0000948600000000 ] - [ -0.0002180100000000, 0.0003919400000000, 0.0000920300000000 ] - [ -0.0007668100000000, -0.0003394900000000, 0.0000084700000000 ] - [ -0.0001092700000000, 0.0001208800000000, 0.0002759400000000 ] - [ 0.0001042000000000, -0.0000729000000000, -0.0001209500000000 ] - [ -0.0000223500000000, -0.0002667600000000, 0.0007886200000000 ] - [ -0.0003346300000000, -0.0002785900000000, -0.0008016400000000 ] - [ -0.0001120700000000, 0.0001102900000000, -0.0001247500000000 ] - [ -0.0005134500000000, 0.0023553900000000, 0.0007622200000000 ] - [ 0.0002327700000000, -0.0001969400000000, -0.0002856300000000 ] - [ 0.0000089600000000, 0.0002079300000000, 0.0000196900000000 ] - [ 0.0001413900000000, -0.0002689700000000, 0.0000775500000000 ] - [ 0.0003806100000000, 0.0004585800000000, -0.0003497600000000 ] - [ 0.0001598200000000, 0.0004320700000000, -0.0004182600000000 ] - [ 0.0049503300000000, -0.0006808200000000, -0.0000982100000000 ] - [ -0.0001221100000000, -0.0002362200000000, 0.0004275900000000 ] - [ 0.0015036400000000, 0.0014955100000000, -0.0003702600000000 ] - [ -0.0000930800000000, 0.0004418200000000, -0.0004339000000000 ] - [ -0.0004859000000000, -0.0007836600000000, -0.0003164700000000 ] - [ -0.0001508400000000, -0.0004946700000000, -0.0005028500000000 ] - [ -0.0013211500000000, 0.0003966000000000, 0.0003867700000000 ] - [ -0.0002407500000000, 0.0004165100000000, 0.0003176500000000 ] - [ 0.0031754800000000, 0.0007710100000000, -0.0010981300000000 ] - [ 0.0004025400000000, -0.0000463400000000, -0.0005229700000000 ] - [ -0.0005352000000000, 0.0024390500000000, -0.0011127600000000 ] - [ -0.0000648200000000, -0.0001994800000000, 0.0000770300000000 ] - [ -0.0001708400000000, 0.0004394700000000, -0.0003692600000000 ] - [ -0.0002178600000000, 0.0004644500000000, -0.0004845100000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004731500000000, -0.0003256100000000, 0.0000939400000000 ] - [ 0.0005466900000000, 0.0000868200000000, 0.0004172500000000 ] - [ -0.0008649500000000, -0.0000391900000000, 0.0003708600000000 ] - [ -0.0006591400000000, 0.0001195000000000, 0.0002636500000000 ] - [ 0.0253408200000000, 0.0024080600000000, 0.0000237600000000 ] - [ 0.0005636700000000, 0.0004781700000000, 0.0003639100000000 ] - [ 0.0000873100000000, 0.0003517100000000, -0.0003281300000000 ] - [ -0.0000783400000000, 0.0004591000000000, -0.0003824500000000 ] - [ -0.0015797300000000, -0.0008546500000000, -0.0008689800000000 ] - [ -0.0002675200000000, -0.0001169400000000, 0.0010347300000000 ] - [ 0.0000441500000000, -0.0001619600000000, -0.0004392200000000 ] - [ 0.0000438400000000, -0.0001086200000000, -0.0006998400000000 ] - [ 0.0002073300000000, -0.0005491800000000, 0.0008355200000000 ] - [ 0.0002957300000000, -0.0006593300000000, -0.0017730900000000 ] - [ -0.0035030200000000, -0.0018214400000000, 0.0021386600000000 ] - [ -0.0001411900000000, -0.0000777600000000, 0.0003989900000000 ] - [ -0.0000825700000000, 0.0004393900000000, -0.0003536000000000 ] - [ 0.0000360800000000, 0.0004678500000000, -0.0003648200000000 ] - [ 0.0003492200000000, 0.0001221900000000, -0.0000394700000000 ] - [ 0.0002889900000000, 0.0001500800000000, -0.0006077600000000 ] - [ 0.0002197400000000, 0.0007253200000000, -0.0002452300000000 ] - [ -0.0003661800000000, -0.0001475700000000, -0.0003205800000000 ] - [ -0.0016452000000000, -0.0000357100000000, 0.0003369700000000 ] - [ -0.0004000300000000, -0.0004444300000000, 0.0003600600000000 ] - [ 0.0004237800000000, 0.0000891500000000, -0.0004161800000000 ] - [ 0.0000453400000000, -0.0003582700000000, -0.0002978400000000 ] - [ 0.0014349700000000, -0.0004464700000000, 0.0002878500000000 ] - [ 0.0014351300000000, -0.0006226700000000, 0.0003219300000000 ] - [ -0.0003407500000000, -0.0004778000000000, -0.0004040300000000 ] - [ -0.0000101100000000, -0.0004572800000000, -0.0003506700000000 ] - [ -0.0017275400000000, 0.0004055800000000, -0.0001492400000000 ] - [ -0.0007824800000000, -0.0001132900000000, 0.0004430200000000 ] - [ 0.0000618400000000, -0.0003023900000000, -0.0006563200000000 ] - [ 0.0000426300000000, -0.0000377500000000, -0.0005724500000000 ] - [ -0.0011881800000000, 0.0004603300000000, 0.0007800900000000 ] - [ -0.0011878600000000, 0.0004347600000000, -0.0001024800000000 ] - [ -0.0023577000000000, -0.0021863000000000, -0.0002345800000000 ] - [ 0.0004160700000000, 0.0001222000000000, -0.0003393600000000 ] - [ -0.0005486200000000, 0.0023890800000000, 0.0022654900000000 ] - [ 0.0005059800000000, 0.0000207500000000, -0.0000111600000000 ] - [ 0.0002473000000000, -0.0004655600000000, -0.0014842100000000 ] - [ 0.0000862300000000, 0.0012590600000000, 0.0013496400000000 ] - [ -0.0006098400000000, 0.0002132900000000, -0.0001924200000000 ] - [ -0.0001338900000000, 0.0002026300000000, -0.0002108600000000 ] - [ -0.0005627500000000, 0.0027375600000000, -0.0047864800000000 ] - [ -0.0002619800000000, 0.0000154200000000, 0.0006102300000000 ] - [ -0.0002208300000000, -0.0002349200000000, -0.0002159600000000 ] - [ -0.0001752600000000, -0.0002678000000000, -0.0001372100000000 ] - [ 0.0001850100000000, 0.0001185600000000, -0.0004734200000000 ] - [ 0.0002739800000000, 0.0000778800000000, -0.0005656900000000 ] - [ 0.0007721700000000, -0.0012059500000000, -0.0006439200000000 ] - [ 0.0002202400000000, -0.0000732900000000, -0.0005378400000000 ] - [ -0.0001104000000000, -0.0003745700000000, 0.0002627300000000 ] - [ 0.0000481600000000, -0.0003438400000000, 0.0000580100000000 ] - [ -0.0003248100000000, -0.0002514800000000, 0.0000548000000000 ] - [ 0.0000024000000000, -0.0001364100000000, 0.0003513500000000 ] - [ -0.0015498600000000, 0.0039207200000000, 0.0014306300000000 ] - [ 0.0000215800000000, 0.0001699700000000, -0.0002223500000000 ] - [ 0.0000237700000000, 0.0002991800000000, 0.0000969300000000 ] - [ 0.0000545000000000, 0.0002514000000000, 0.0002176400000000 ] - [ -0.0004438000000000, 0.0002281600000000, 0.0001335300000000 ] - [ -0.0001936800000000, 0.0001840100000000, 0.0001333100000000 ] - [ -0.0000630000000000, -0.0001820500000000, -0.0002975700000000 ] - [ -0.0003786100000000, -0.0000952400000000, -0.0007595000000000 ] - [ -0.0000706900000000, 0.0004700400000000, 0.0000747200000000 ] - [ -0.0000189200000000, 0.0000759700000000, 0.0000792200000000 ] - [ -0.0012428300000000, 0.0037303900000000, -0.0017737100000000 ] - [ 0.0000514100000000, 0.0001939500000000, 0.0000737800000000 ] - [ -0.0000615800000000, -0.0005187900000000, -0.0003243700000000 ] - [ -0.0000071800000000, -0.0002862800000000, 0.0002000700000000 ] - [ 0.0001428000000000, -0.0019367800000000, 0.0008817900000000 ] - [ 0.0001040300000000, -0.0002747700000000, -0.0001613200000000 ] - [ -0.0001814700000000, 0.0001461400000000, -0.0004616600000000 ] - [ -0.0001303500000000, 0.0001006400000000, -0.0004563700000000 ] - [ 0.0000022200000000, 0.0002559900000000, 0.0002144700000000 ] - [ -0.0000625400000000, 0.0002596500000000, 0.0001757500000000 ] - [ -0.0000004800000000, 0.0001619600000000, 0.0000607000000000 ] - [ 0.0000194900000000, 0.0002601400000000, 0.0000817400000000 ] - [ -0.0001995700000000, -0.0002816600000000, 0.0006239200000000 ] - [ 0.0000619700000000, -0.0001791500000000, 0.0002027000000000 ] - [ 0.0016661100000000, 0.0003499000000000, 0.0008029100000000 ] - [ 0.0006370300000000, 0.0003625800000000, 0.0007606900000000 ] - [ -0.0024199900000000, -0.0002350800000000, 0.0031261400000000 ] - [ -0.0005880300000000, -0.0003212100000000, -0.0004426700000000 ] - [ -0.0000267700000000, 0.0001914700000000, -0.0005412100000000 ] - [ -0.0001980200000000, 0.0003604100000000, -0.0006532600000000 ] - [ 0.0002456100000000, -0.0000960900000000, -0.0008994000000000 ] - [ 0.0000429300000000, -0.0002736300000000, -0.0003323400000000 ] - [ -0.0015650600000000, 0.0004366400000000, -0.0002320300000000 ] - [ 0.0000269500000000, -0.0003699600000000, -0.0006401600000000 ] - [ -0.0006379700000000, 0.0007490900000000, -0.0000731500000000 ] - [ -0.0004795500000000, -0.0002862000000000, 0.0007328700000000 ] - [ 0.0008317300000000, -0.0003260100000000, 0.0008084000000000 ] - [ 0.0005443200000000, -0.0003377900000000, 0.0006276400000000 ] - [ -0.0000084400000000, 0.0003566900000000, -0.0006204500000000 ] - [ 0.0000904600000000, 0.0004052500000000, -0.0005741000000000 ] - [ 0.0000671800000000, -0.0003158600000000, -0.0003015900000000 ] - [ -0.0000206500000000, -0.0002403900000000, -0.0001804700000000 ] - [ 0.0006002800000000, -0.0003439700000000, 0.0007436500000000 ] - [ 0.0009669100000000, -0.0004414000000000, -0.0000343600000000 ] - [ -0.0002432900000000, -0.0003844700000000, -0.0004086500000000 ] - [ -0.0003788300000000, -0.0001709400000000, -0.0001360900000000 ] - [ -0.0004662700000000, 0.0013442200000000, -0.0004954400000000 ] - [ -0.0000955100000000, 0.0003273400000000, -0.0000252800000000 ] - [ -0.0001107700000000, -0.0005578700000000, 0.0001894900000000 ] - [ -0.0000020600000000, -0.0006982600000000, -0.0001039800000000 ] - [ -0.0001606300000000, -0.0007029200000000, 0.0007539300000000 ] - [ 0.0001433300000000, 0.0002821900000000, -0.0003947000000000 ] - [ -0.0001845700000000, -0.0002937600000000, -0.0001061600000000 ] - [ -0.0000989700000000, -0.0002148500000000, -0.0002935900000000 ] - [ 0.0002191200000000, 0.0002965500000000, 0.0001473800000000 ] - [ 0.0001844400000000, 0.0002208100000000, 0.0000495900000000 ] - [ 0.0009193000000000, -0.0003307300000000, 0.0003058800000000 ] - [ 0.0004219300000000, -0.0004586700000000, 0.0004584800000000 ] - [ -0.0038890300000000, -0.0031151900000000, -0.0012286000000000 ] - [ -0.0002034300000000, -0.0003461600000000, 0.0003750300000000 ] - [ -0.0000642700000000, 0.0001157300000000, 0.0000767000000000 ] - [ -0.0001396200000000, 0.0003231200000000, 0.0000797100000000 ] - [ 0.0008649900000000, 0.0007776500000000, 0.0005479000000000 ] - [ 0.0002070500000000, 0.0003216600000000, 0.0002826500000000 ] - [ -0.0001992500000000, 0.0005144300000000, 0.0006794200000000 ] - [ -0.0000698200000000, 0.0007075500000000, -0.0002298100000000 ] - [ 0.0002354900000000, 0.0007237800000000, 0.0002475200000000 ] - [ 0.0000133400000000, 0.0003328500000000, -0.0004351700000000 ] - [ 0.0008702000000000, -0.0030856000000000, -0.0009394100000000 ] - [ 0.0001240200000000, -0.0005198300000000, 0.0001140500000000 ] - [ 0.0003492500000000, -0.0009212300000000, 0.0001529200000000 ] - [ 0.0002169700000000, -0.0004506400000000, 0.0000951100000000 ] - [ -0.0002965300000000, 0.0003842000000000, -0.0004810600000000 ] - [ -0.0000753800000000, 0.0004109900000000, -0.0004132800000000 ] - [ -0.0046587800000000, 0.0001191000000000, 0.0007369400000000 ] - [ 0.0000272500000000, -0.0002056300000000, 0.0001289500000000 ] - [ -0.0019955000000000, -0.0007790700000000, 0.0003093100000000 ] - [ -0.0002658000000000, 0.0002743900000000, 0.0002616600000000 ] - [ 0.0004010700000000, -0.0000558400000000, -0.0005156200000000 ] - [ 0.0000655400000000, -0.0003487400000000, -0.0003291300000000 ] - [ 0.0014069700000000, 0.0004466700000000, 0.0004426500000000 ] - [ 0.0003261900000000, 0.0004265000000000, 0.0005144100000000 ] - [ -0.0032250600000000, 0.0000740600000000, 0.0018248700000000 ] - [ -0.0004853100000000, 0.0008898700000000, 0.0013560800000000 ] - [ 0.0001686300000000, -0.0031728200000000, 0.0009447600000000 ] - [ -0.0002937100000000, -0.0005164200000000, -0.0002497000000000 ] - [ 0.0000856600000000, 0.0004033300000000, -0.0004624000000000 ] - [ 0.0001323200000000, 0.0003786200000000, -0.0003464700000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010281100000000, 0.0012975600000000, 0.0007627100000000 ] - [ 0.0005897200000000, 0.0004340800000000, 0.0001633000000000 ] - [ -0.0002519800000000, 0.0005500300000000, 0.0001852600000000 ] - [ -0.0004287000000000, 0.0003492100000000, 0.0004220200000000 ] - [ -0.0018444100000000, -0.0235801200000000, -0.0041300200000000 ] - [ 0.0001963800000000, 0.0000937300000000, 0.0003656900000000 ] - [ -0.0003229200000000, 0.0016919000000000, -0.0004924700000000 ] - [ -0.0002153500000000, 0.0008601600000000, -0.0003545400000000 ] - [ 0.0009817800000000, -0.0010215000000000, 0.0011658400000000 ] - [ 0.0001075900000000, -0.0003699200000000, 0.0004320400000000 ] - [ 0.0001822200000000, 0.0006731900000000, -0.0008395000000000 ] - [ 0.0001756000000000, 0.0005000900000000, -0.0004034000000000 ] - [ 0.0000663300000000, -0.0001336800000000, -0.0016120900000000 ] - [ 0.0002040400000000, -0.0000750000000000, 0.0015912400000000 ] - [ 0.0015271300000000, -0.0010531200000000, -0.0000081900000000 ] - [ 0.0000240800000000, -0.0002842400000000, 0.0006805300000000 ] - [ 0.0002352700000000, 0.0008694800000000, -0.0003834700000000 ] - [ 0.0002070300000000, 0.0007055500000000, -0.0003662100000000 ] - [ 0.0003312800000000, 0.0001610700000000, -0.0000613200000000 ] - [ 0.0003031100000000, 0.0001753200000000, -0.0005926800000000 ] - [ -0.0014381300000000, 0.0021188500000000, -0.0002048700000000 ] - [ -0.0005763300000000, -0.0000076200000000, -0.0002940200000000 ] - [ -0.0006358200000000, -0.0006055500000000, 0.0003533000000000 ] - [ -0.0002300800000000, -0.0005579200000000, 0.0003841700000000 ] - [ -0.0007598200000000, 0.0009808800000000, -0.0012364100000000 ] - [ -0.0003155700000000, -0.0002398100000000, -0.0000188500000000 ] - [ 0.0000551700000000, -0.0001760400000000, 0.0025888400000000 ] - [ 0.0002298700000000, -0.0001784500000000, -0.0014680200000000 ] - [ 0.0001979100000000, -0.0002265500000000, -0.0002756500000000 ] - [ 0.0002174600000000, -0.0003711700000000, -0.0004166900000000 ] - [ -0.0009260000000000, -0.0002614200000000, 0.0000653900000000 ] - [ -0.0005729800000000, -0.0002904100000000, 0.0004503500000000 ] - [ 0.0003691800000000, 0.0011613100000000, -0.0005272800000000 ] - [ 0.0000213400000000, 0.0002598200000000, -0.0005978600000000 ] - [ -0.0002384900000000, 0.0000602400000000, 0.0003787600000000 ] - [ -0.0002131500000000, 0.0000606000000000, 0.0003182500000000 ] - [ 0.0024470500000000, -0.0000912300000000, -0.0003614200000000 ] - [ 0.0005954200000000, 0.0000247500000000, -0.0002672100000000 ] - [ -0.0020511700000000, 0.0005364500000000, 0.0022401500000000 ] - [ 0.0003470100000000, -0.0002507800000000, 0.0000230000000000 ] - [ 0.0003552500000000, -0.0011802000000000, -0.0013524600000000 ] - [ 0.0000440400000000, -0.0004642600000000, -0.0005069400000000 ] - [ -0.0000871700000000, -0.0001210500000000, -0.0004255600000000 ] - [ -0.0000942100000000, 0.0001359300000000, -0.0002564700000000 ] - [ -0.0022958100000000, -0.0002178800000000, -0.0014881000000000 ] - [ -0.0002514600000000, 0.0000420000000000, 0.0006805800000000 ] - [ -0.0000814500000000, -0.0003543200000000, -0.0000501200000000 ] - [ -0.0000791900000000, -0.0002008300000000, -0.0003120500000000 ] - [ -0.0001089500000000, 0.0002478300000000, -0.0000753900000000 ] - [ 0.0000731100000000, 0.0002665900000000, -0.0004621000000000 ] - [ 0.0018947500000000, 0.0026208500000000, -0.0023243300000000 ] - [ 0.0000898000000000, -0.0001267300000000, -0.0003543400000000 ] - [ 0.0001734800000000, -0.0001700500000000, 0.0000921900000000 ] - [ 0.0000977300000000, -0.0001252100000000, 0.0003078300000000 ] - [ 0.0003033900000000, -0.0000159800000000, 0.0006859500000000 ] - [ 0.0000973000000000, -0.0001175900000000, 0.0003569200000000 ] - [ -0.0010055900000000, -0.0020325800000000, 0.0008075100000000 ] - [ 0.0000113600000000, -0.0006310000000000, -0.0001562200000000 ] - [ 0.0000804200000000, 0.0005180400000000, -0.0000356500000000 ] - [ 0.0000695700000000, 0.0003780900000000, 0.0001146600000000 ] - [ 0.0000485600000000, -0.0000509200000000, 0.0005812900000000 ] - [ 0.0000893000000000, 0.0000682900000000, 0.0004234400000000 ] - [ -0.0000695000000000, -0.0000835000000000, -0.0005554200000000 ] - [ 0.0001830800000000, -0.0001960000000000, -0.0000544200000000 ] - [ -0.0001658800000000, 0.0012127700000000, 0.0000823200000000 ] - [ -0.0000421300000000, 0.0003536500000000, 0.0000844000000000 ] - [ -0.0016062000000000, -0.0026965700000000, -0.0009908100000000 ] - [ -0.0001021400000000, -0.0006033100000000, 0.0000091200000000 ] - [ -0.0005315000000000, 0.0021687900000000, 0.0023557900000000 ] - [ -0.0000884100000000, -0.0002555200000000, 0.0000351500000000 ] - [ 0.0013192300000000, 0.0030086100000000, -0.0021457400000000 ] - [ 0.0000945800000000, -0.0002914900000000, -0.0001527800000000 ] - [ -0.0001534100000000, 0.0002594600000000, -0.0003707600000000 ] - [ -0.0000811200000000, 0.0001487200000000, -0.0003738200000000 ] - [ -0.0000313800000000, 0.0007988600000000, -0.0001825400000000 ] - [ -0.0000457600000000, 0.0005026000000000, -0.0000515700000000 ] - [ 0.0000106900000000, 0.0006700600000000, 0.0000229500000000 ] - [ 0.0000492800000000, 0.0007204900000000, 0.0000898800000000 ] - [ 0.0008375400000000, -0.0002474500000000, -0.0007483500000000 ] - [ -0.0001273400000000, -0.0000247500000000, 0.0006746200000000 ] - [ 0.0002832200000000, 0.0007863100000000, 0.0005454600000000 ] - [ 0.0003148200000000, 0.0005134000000000, 0.0006444500000000 ] - [ 0.0000649000000000, 0.0019663800000000, 0.0022877700000000 ] - [ -0.0001343400000000, 0.0010069900000000, 0.0004391000000000 ] - [ -0.0002053100000000, -0.0000325000000000, -0.0005488300000000 ] - [ -0.0002939200000000, 0.0002178400000000, -0.0006666300000000 ] - [ -0.0004605900000000, -0.0003528300000000, -0.0003424500000000 ] - [ -0.0005280200000000, -0.0003097300000000, -0.0009379200000000 ] - [ 0.0004274100000000, 0.0039800300000000, 0.0008135100000000 ] - [ 0.0003397800000000, -0.0002869400000000, -0.0005022100000000 ] - [ -0.0015334100000000, -0.0028994600000000, 0.0024344900000000 ] - [ -0.0003352700000000, -0.0005545900000000, 0.0003624100000000 ] - [ 0.0001904400000000, -0.0004825600000000, 0.0003640900000000 ] - [ 0.0002930700000000, -0.0004544500000000, 0.0007942900000000 ] - [ 0.0004049600000000, -0.0004459700000000, -0.0008758600000000 ] - [ 0.0002981500000000, -0.0000944100000000, -0.0003788300000000 ] - [ 0.0001401600000000, -0.0008687300000000, -0.0003960300000000 ] - [ -0.0000649700000000, -0.0004796600000000, -0.0002760800000000 ] - [ 0.0001362500000000, 0.0001631400000000, 0.0003007200000000 ] - [ 0.0002344400000000, 0.0004194900000000, 0.0001070700000000 ] - [ 0.0000072500000000, -0.0007096300000000, -0.0000026400000000 ] - [ 0.0002156800000000, -0.0022798300000000, -0.0023404000000000 ] - [ -0.0015458000000000, -0.0016006200000000, 0.0015462000000000 ] - [ -0.0000317000000000, 0.0000515000000000, -0.0005786800000000 ] - [ -0.0000461300000000, -0.0007995100000000, 0.0002391400000000 ] - [ -0.0000410800000000, -0.0009332300000000, -0.0001354500000000 ] - [ 0.0003186000000000, 0.0029899800000000, -0.0000039800000000 ] - [ 0.0001775000000000, 0.0008896500000000, -0.0000974600000000 ] - [ 0.0001604000000000, -0.0009794700000000, -0.0000731100000000 ] - [ 0.0002092300000000, -0.0006119300000000, -0.0004901300000000 ] - [ 0.0001390000000000, -0.0002198700000000, 0.0000282800000000 ] - [ 0.0001526900000000, -0.0002134900000000, 0.0001045800000000 ] - [ -0.0000178300000000, -0.0003350500000000, 0.0006619900000000 ] - [ 0.0000109200000000, -0.0002795800000000, 0.0002721600000000 ] - [ 0.0026239300000000, 0.0058930700000000, 0.0032872200000000 ] - [ -0.0001483300000000, -0.0002372900000000, 0.0006516000000000 ] - [ -0.0001641900000000, -0.0005900900000000, 0.0001205100000000 ] - [ -0.0001738300000000, 0.0000629700000000, 0.0000778000000000 ] - [ -0.0004722100000000, 0.0000980400000000, 0.0001405700000000 ] - [ 0.0000251600000000, 0.0002617200000000, 0.0003195200000000 ] - [ -0.0003501400000000, 0.0001556500000000, -0.0002224600000000 ] - [ -0.0007729000000000, 0.0003155900000000, 0.0012376700000000 ] - [ -0.0006340900000000, -0.0000264700000000, -0.0007167100000000 ] - [ -0.0001811900000000, 0.0001051500000000, -0.0000781800000000 ] - [ 0.0013215800000000, 0.0003750300000000, -0.0009200000000000 ] - [ 0.0002804500000000, 0.0000022100000000, 0.0000980600000000 ] - [ 0.0006056000000000, -0.0012564700000000, 0.0001504100000000 ] - [ 0.0002545000000000, -0.0006014500000000, 0.0000690300000000 ] - [ -0.0000091700000000, -0.0008265000000000, -0.0002748600000000 ] - [ 0.0000351400000000, 0.0000333900000000, -0.0003289000000000 ] - [ -0.0008226200000000, 0.0026042500000000, 0.0001092700000000 ] - [ 0.0000768000000000, 0.0000570700000000, 0.0001507000000000 ] - [ -0.0000157100000000, 0.0025704300000000, -0.0002052200000000 ] - [ -0.0002377600000000, 0.0009536300000000, -0.0001362100000000 ] - [ -0.0002667500000000, -0.0007367600000000, -0.0003067500000000 ] - [ -0.0000838100000000, -0.0005633900000000, -0.0004977300000000 ] - [ 0.0000231500000000, 0.0010569100000000, 0.0005640600000000 ] - [ 0.0000278000000000, 0.0006318600000000, 0.0004494400000000 ] - [ 0.0001300100000000, 0.0029209500000000, 0.0003642900000000 ] - [ -0.0002165800000000, 0.0017475500000000, 0.0009894300000000 ] - [ 0.0014968800000000, 0.0004301900000000, 0.0010022900000000 ] - [ 0.0000345400000000, -0.0000241800000000, -0.0003238700000000 ] - [ -0.0000821300000000, 0.0001380300000000, -0.0003767100000000 ] - [ -0.0000776700000000, -0.0000159600000000, -0.0003306300000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000098300000000, -0.0009375400000000, -0.0001311200000000 ] - [ 0.0004251700000000, -0.0000770600000000, 0.0004640800000000 ] - [ -0.0007608400000000, -0.0001930600000000, 0.0004422500000000 ] - [ -0.0005857400000000, 0.0000082800000000, 0.0002060900000000 ] - [ 0.0019991500000000, 0.0246217100000000, 0.0047717800000000 ] - [ 0.0002050100000000, 0.0008548200000000, 0.0003593500000000 ] - [ -0.0000780200000000, -0.0007419300000000, -0.0002339800000000 ] - [ -0.0001857200000000, 0.0000888200000000, -0.0003692000000000 ] - [ -0.0009816800000000, 0.0010153100000000, 0.0000094500000000 ] - [ -0.0001089300000000, 0.0003677600000000, 0.0007459200000000 ] - [ -0.0001838300000000, -0.0006738300000000, -0.0003345800000000 ] - [ -0.0001763400000000, -0.0004998900000000, -0.0007742000000000 ] - [ -0.0010815100000000, 0.0005005400000000, 0.0009836500000000 ] - [ -0.0012201200000000, 0.0004447700000000, -0.0022224100000000 ] - [ -0.0015326500000000, 0.0010403100000000, 0.0011844700000000 ] - [ -0.0000241800000000, 0.0002833300000000, 0.0004956600000000 ] - [ 0.0001662200000000, 0.0000795400000000, -0.0003406300000000 ] - [ 0.0001947900000000, 0.0002433800000000, -0.0003586300000000 ] - [ 0.0006824100000000, -0.0005201300000000, -0.0005663800000000 ] - [ 0.0007111900000000, -0.0005351800000000, -0.0000363300000000 ] - [ 0.0004137700000000, -0.0024649400000000, -0.0004230300000000 ] - [ -0.0004385700000000, -0.0003512900000000, -0.0003337800000000 ] - [ 0.0002356300000000, -0.0003472800000000, 0.0003706400000000 ] - [ -0.0001714000000000, -0.0003920100000000, 0.0003405900000000 ] - [ 0.0003634200000000, -0.0019360600000000, 0.0005204400000000 ] - [ -0.0000853300000000, -0.0007076000000000, -0.0007069000000000 ] - [ 0.0003448000000000, -0.0007777500000000, -0.0018546700000000 ] - [ 0.0001707700000000, -0.0007800800000000, 0.0021885900000000 ] - [ 0.0002039000000000, -0.0007211100000000, -0.0004488700000000 ] - [ 0.0001840000000000, -0.0005769100000000, -0.0003074000000000 ] - [ -0.0000893200000000, -0.0000930600000000, 0.0005625500000000 ] - [ -0.0004422000000000, -0.0000664300000000, 0.0001776500000000 ] - [ -0.0003723100000000, -0.0011632300000000, -0.0006501700000000 ] - [ -0.0000217300000000, -0.0002592400000000, -0.0005778800000000 ] - [ -0.0001605800000000, 0.0008886700000000, 0.0003441000000000 ] - [ -0.0001859200000000, 0.0008889200000000, 0.0004086000000000 ] - [ -0.0014357500000000, 0.0004632600000000, -0.0002670500000000 ] - [ 0.0004192500000000, 0.0003342900000000, -0.0003610800000000 ] - [ 0.0030810600000000, -0.0008865800000000, -0.0016242200000000 ] - [ 0.0006675900000000, -0.0001056500000000, 0.0006048400000000 ] - [ -0.0001894500000000, 0.0016754000000000, 0.0009777800000000 ] - [ 0.0001227500000000, 0.0009735300000000, 0.0001524300000000 ] - [ -0.0000814200000000, 0.0006178200000000, 0.0000570300000000 ] - [ -0.0000743900000000, 0.0003599700000000, -0.0001131700000000 ] - [ 0.0021017600000000, 0.0004522900000000, 0.0023261100000000 ] - [ 0.0000519600000000, 0.0001730300000000, 0.0001550300000000 ] - [ -0.0000870600000000, -0.0001422100000000, -0.0003192100000000 ] - [ -0.0000893300000000, -0.0002965000000000, -0.0000568100000000 ] - [ 0.0003060600000000, -0.0000316700000000, -0.0007571000000000 ] - [ 0.0001264300000000, -0.0000514400000000, -0.0003750600000000 ] - [ -0.0017175000000000, -0.0028739900000000, 0.0015030900000000 ] - [ 0.0001087200000000, -0.0000891200000000, -0.0004800300000000 ] - [ -0.0000052500000000, -0.0003243800000000, 0.0002791400000000 ] - [ 0.0000713800000000, -0.0003709300000000, 0.0000622900000000 ] - [ -0.0001044800000000, -0.0002002900000000, 0.0001484000000000 ] - [ 0.0001013300000000, -0.0000985900000000, 0.0004774500000000 ] - [ 0.0010095700000000, 0.0020009400000000, -0.0009564400000000 ] - [ -0.0000107700000000, 0.0006264800000000, 0.0000103100000000 ] - [ 0.0000883000000000, -0.0000214300000000, 0.0004050000000000 ] - [ 0.0000991300000000, 0.0001178100000000, 0.0002555600000000 ] - [ 0.0001515600000000, 0.0002664400000000, 0.0002546500000000 ] - [ 0.0001095200000000, 0.0001475500000000, 0.0004109800000000 ] - [ -0.0001294100000000, -0.0001321000000000, -0.0002791600000000 ] - [ -0.0003814600000000, -0.0000197300000000, -0.0007805500000000 ] - [ 0.0001660700000000, -0.0012109500000000, 0.0000643800000000 ] - [ 0.0000427400000000, -0.0003585400000000, 0.0000623500000000 ] - [ 0.0016067500000000, 0.0026546300000000, 0.0008465900000000 ] - [ 0.0001022900000000, 0.0006043200000000, -0.0001562800000000 ] - [ 0.0003617300000000, -0.0027016000000000, -0.0019751100000000 ] - [ -0.0000804500000000, -0.0002388200000000, 0.0003361400000000 ] - [ -0.0011340400000000, -0.0034790300000000, 0.0017724200000000 ] - [ 0.0000738000000000, -0.0002057700000000, -0.0002155700000000 ] - [ -0.0000472800000000, -0.0000441400000000, -0.0004657400000000 ] - [ -0.0001181000000000, 0.0000668700000000, -0.0004614600000000 ] - [ -0.0001374400000000, -0.0003030300000000, 0.0005537700000000 ] - [ -0.0001229500000000, -0.0000055400000000, 0.0004203400000000 ] - [ -0.0000092900000000, -0.0006618300000000, 0.0001241900000000 ] - [ -0.0000492300000000, -0.0007215100000000, 0.0000566000000000 ] - [ -0.0010289100000000, 0.0000289100000000, 0.0015719800000000 ] - [ -0.0000723800000000, -0.0001905100000000, 0.0001615900000000 ] - [ 0.0003170400000000, -0.0000425400000000, 0.0007109800000000 ] - [ 0.0002870500000000, 0.0002309700000000, 0.0006142900000000 ] - [ -0.0006512700000000, -0.0012450900000000, -0.0010061100000000 ] - [ -0.0004670900000000, -0.0002722400000000, 0.0008114700000000 ] - [ -0.0003963100000000, 0.0007754800000000, -0.0007081400000000 ] - [ -0.0003084000000000, 0.0005260300000000, -0.0005917200000000 ] - [ -0.0001414800000000, -0.0003935500000000, -0.0009170400000000 ] - [ -0.0000761200000000, -0.0004324600000000, -0.0003211400000000 ] - [ 0.0001621400000000, -0.0051118300000000, -0.0022117500000000 ] - [ 0.0002628400000000, -0.0004587300000000, -0.0007571700000000 ] - [ 0.0009192200000000, 0.0021403000000000, -0.0011669300000000 ] - [ -0.0002662300000000, -0.0001900300000000, 0.0008932600000000 ] - [ 0.0004113200000000, -0.0002612000000000, 0.0008947800000000 ] - [ 0.0003090300000000, -0.0002878700000000, 0.0004644500000000 ] - [ 0.0001982600000000, 0.0011888100000000, -0.0003861300000000 ] - [ 0.0003042800000000, 0.0008387400000000, -0.0008764200000000 ] - [ -0.0002371200000000, 0.0004196700000000, -0.0001652700000000 ] - [ -0.0000347800000000, 0.0000308900000000, -0.0002845000000000 ] - [ -0.0000357500000000, -0.0006125000000000, 0.0002614100000000 ] - [ -0.0001343000000000, -0.0008708400000000, 0.0004543500000000 ] - [ 0.0000792500000000, -0.0001300800000000, -0.0008336400000000 ] - [ -0.0001286900000000, 0.0014439600000000, 0.0015093800000000 ] - [ 0.0016585100000000, 0.0020591300000000, -0.0021191900000000 ] - [ 0.0001320600000000, 0.0003968000000000, 0.0000176300000000 ] - [ -0.0003162000000000, 0.0000828900000000, -0.0000670800000000 ] - [ -0.0003207900000000, 0.0002169300000000, 0.0003093300000000 ] - [ 0.0000321200000000, -0.0022639700000000, -0.0001759100000000 ] - [ 0.0001845000000000, -0.0001690400000000, -0.0000742100000000 ] - [ -0.0000593000000000, 0.0005302500000000, -0.0004842400000000 ] - [ -0.0001083800000000, 0.0001626800000000, -0.0000725300000000 ] - [ 0.0002231800000000, 0.0009485200000000, 0.0001443000000000 ] - [ 0.0002068300000000, 0.0009280900000000, 0.0000689500000000 ] - [ 0.0001041100000000, -0.0005006600000000, 0.0001711200000000 ] - [ 0.0000754700000000, -0.0005567400000000, 0.0005612800000000 ] - [ -0.0024961100000000, -0.0063802200000000, -0.0022818700000000 ] - [ 0.0000620200000000, -0.0005985600000000, 0.0001796300000000 ] - [ -0.0001985800000000, 0.0013071700000000, 0.0000517500000000 ] - [ -0.0001879100000000, 0.0006509800000000, 0.0000946100000000 ] - [ 0.0005704100000000, 0.0003536100000000, 0.0004207900000000 ] - [ 0.0000748400000000, 0.0001884600000000, 0.0002413100000000 ] - [ 0.0002484500000000, 0.0002946100000000, 0.0007829700000000 ] - [ 0.0006682300000000, 0.0001385800000000, -0.0006692500000000 ] - [ 0.0005373500000000, 0.0004734400000000, 0.0001586500000000 ] - [ 0.0000814300000000, 0.0003425900000000, -0.0004829300000000 ] - [ -0.0009551100000000, -0.0010701500000000, 0.0007448100000000 ] - [ 0.0000809500000000, -0.0007168200000000, -0.0002710500000000 ] - [ -0.0002481800000000, 0.0005405600000000, 0.0000228900000000 ] - [ 0.0001079100000000, -0.0001241200000000, 0.0001045200000000 ] - [ 0.0000953500000000, 0.0016647000000000, -0.0005597900000000 ] - [ 0.0000512700000000, 0.0008041900000000, -0.0005037100000000 ] - [ 0.0007467100000000, -0.0030544800000000, 0.0004606200000000 ] - [ -0.0001762500000000, -0.0005063300000000, 0.0004091700000000 ] - [ -0.0003442100000000, -0.0018442800000000, 0.0000321000000000 ] - [ -0.0001228100000000, -0.0002379400000000, -0.0000386700000000 ] - [ 0.0001811300000000, -0.0001038400000000, -0.0005281100000000 ] - [ -0.0000028100000000, -0.0002758700000000, -0.0003372400000000 ] - [ 0.0000628600000000, -0.0002194500000000, 0.0002688300000000 ] - [ 0.0000586700000000, 0.0002057400000000, 0.0003830600000000 ] - [ -0.0002172000000000, -0.0020910700000000, 0.0004745800000000 ] - [ 0.0001309200000000, -0.0009077000000000, -0.0001542300000000 ] - [ -0.0018543700000000, -0.0011279800000000, -0.0011729800000000 ] - [ -0.0003940800000000, -0.0006890700000000, 0.0001506800000000 ] - [ -0.0000041900000000, 0.0007000700000000, -0.0004581000000000 ] - [ -0.0000085700000000, 0.0008542100000000, -0.0005029900000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007489600000000, 0.0006006400000000, 0.0000811300000000 ] - [ 0.0003986700000000, 0.0000356100000000, 0.0006320700000000 ] - [ -0.0005828900000000, 0.0000778000000000, 0.0000807200000000 ] - [ -0.0004395300000000, 0.0002567700000000, 0.0005407500000000 ] - [ 0.0004073200000000, -0.0039787200000000, -0.0208836600000000 ] - [ 0.0001997300000000, 0.0004775800000000, 0.0015160700000000 ] - [ -0.0002352000000000, 0.0006036500000000, -0.0006471000000000 ] - [ -0.0001808100000000, 0.0004672300000000, -0.0000877000000000 ] - [ 0.0014087000000000, 0.0004754600000000, 0.0007225500000000 ] - [ -0.0005213200000000, -0.0002555700000000, 0.0012209700000000 ] - [ -0.0001212100000000, -0.0001669200000000, -0.0006322600000000 ] - [ 0.0001363700000000, 0.0002179700000000, -0.0004736000000000 ] - [ -0.0015108700000000, -0.0013620000000000, 0.0015332900000000 ] - [ 0.0006784600000000, 0.0020800500000000, 0.0016990400000000 ] - [ -0.0015442100000000, -0.0006753700000000, -0.0006389400000000 ] - [ 0.0001971700000000, 0.0000877600000000, 0.0012191400000000 ] - [ 0.0002097100000000, 0.0004959400000000, -0.0005086300000000 ] - [ 0.0001988100000000, 0.0004782700000000, -0.0002148400000000 ] - [ 0.0003076700000000, 0.0001493700000000, -0.0001527400000000 ] - [ 0.0007180500000000, -0.0004936200000000, -0.0002326200000000 ] - [ -0.0006087500000000, 0.0000179100000000, -0.0012730400000000 ] - [ -0.0005121900000000, -0.0001860000000000, 0.0001917400000000 ] - [ -0.0002253800000000, -0.0004665400000000, -0.0003573000000000 ] - [ -0.0002036700000000, -0.0004959800000000, 0.0007601600000000 ] - [ -0.0001485500000000, -0.0013524200000000, -0.0008794300000000 ] - [ -0.0002645100000000, -0.0001316300000000, 0.0000883400000000 ] - [ 0.0002459000000000, 0.0013611400000000, 0.0022084000000000 ] - [ 0.0002706800000000, -0.0026862400000000, 0.0022012200000000 ] - [ 0.0001599400000000, -0.0003878200000000, -0.0005932400000000 ] - [ 0.0002124500000000, -0.0005293000000000, -0.0001409900000000 ] - [ -0.0000861800000000, -0.0004512100000000, -0.0000168100000000 ] - [ -0.0006594100000000, -0.0000664600000000, 0.0006950400000000 ] - [ 0.0000709400000000, 0.0001296200000000, -0.0009860100000000 ] - [ -0.0000053400000000, -0.0000144700000000, -0.0002621400000000 ] - [ -0.0006640300000000, 0.0004292900000000, 0.0005981700000000 ] - [ 0.0002143700000000, 0.0004920900000000, 0.0006005000000000 ] - [ 0.0003744500000000, 0.0000656700000000, -0.0018310400000000 ] - [ 0.0005580100000000, 0.0001751900000000, 0.0002781600000000 ] - [ -0.0014178800000000, 0.0016956700000000, -0.0000481600000000 ] - [ 0.0007666400000000, -0.0004913000000000, 0.0011555200000000 ] - [ 0.0007834900000000, 0.0007360200000000, 0.0021552400000000 ] - [ -0.0005046400000000, 0.0023269800000000, 0.0029981000000000 ] - [ -0.0000586700000000, -0.0000099500000000, -0.0006951400000000 ] - [ -0.0000813200000000, 0.0004587200000000, 0.0001837800000000 ] - [ 0.0040765500000000, -0.0014310300000000, 0.0004401200000000 ] - [ -0.0007714100000000, -0.0002387700000000, 0.0015217600000000 ] - [ -0.0000830700000000, -0.0001684600000000, -0.0002034200000000 ] - [ -0.0000785300000000, -0.0003638300000000, -0.0000770100000000 ] - [ -0.0000049600000000, 0.0002056200000000, -0.0002272800000000 ] - [ 0.0001689100000000, 0.0000130300000000, -0.0005372900000000 ] - [ 0.0008123500000000, -0.0003343600000000, -0.0025860800000000 ] - [ -0.0002006600000000, -0.0002114500000000, 0.0002098000000000 ] - [ 0.0000754100000000, -0.0004215500000000, -0.0000902800000000 ] - [ 0.0000997900000000, -0.0000770500000000, 0.0004556300000000 ] - [ 0.0000660300000000, -0.0001058700000000, 0.0002149300000000 ] - [ 0.0001503700000000, -0.0000896200000000, 0.0006154100000000 ] - [ -0.0016949300000000, 0.0030116400000000, 0.0001984500000000 ] - [ 0.0001367300000000, -0.0003443400000000, 0.0001754700000000 ] - [ 0.0000848800000000, 0.0003186500000000, 0.0000300200000000 ] - [ 0.0000820700000000, 0.0001922800000000, 0.0003325000000000 ] - [ -0.0001942500000000, 0.0002300300000000, -0.0000513500000000 ] - [ 0.0003264100000000, -0.0000096500000000, 0.0008454100000000 ] - [ -0.0002041000000000, -0.0001946600000000, -0.0003569500000000 ] - [ 0.0000809800000000, -0.0000397000000000, -0.0003455800000000 ] - [ -0.0000063800000000, 0.0001265700000000, 0.0000018900000000 ] - [ -0.0000058000000000, -0.0000153700000000, 0.0001407300000000 ] - [ 0.0013915200000000, -0.0021698600000000, -0.0000061000000000 ] - [ -0.0000643700000000, 0.0001595000000000, 0.0001853200000000 ] - [ -0.0000959500000000, 0.0002514300000000, 0.0002489000000000 ] - [ -0.0000864800000000, -0.0001849200000000, 0.0005711500000000 ] - [ 0.0000788700000000, 0.0010141200000000, -0.0026956400000000 ] - [ 0.0000657800000000, -0.0006217400000000, 0.0004308300000000 ] - [ -0.0002262400000000, 0.0000701800000000, -0.0006757100000000 ] - [ 0.0000096100000000, 0.0001537400000000, -0.0001897400000000 ] - [ -0.0000727800000000, 0.0003971100000000, -0.0001240200000000 ] - [ -0.0001029600000000, 0.0001469100000000, 0.0004882500000000 ] - [ 0.0000019000000000, -0.0001870800000000, 0.0000793100000000 ] - [ 0.0000092400000000, 0.0002877700000000, 0.0000718800000000 ] - [ -0.0000560900000000, -0.0005636600000000, -0.0000211400000000 ] - [ -0.0001820600000000, 0.0000666700000000, 0.0008382900000000 ] - [ 0.0004079200000000, 0.0003998800000000, 0.0013961300000000 ] - [ 0.0001842500000000, 0.0003587100000000, 0.0000086700000000 ] - [ -0.0022603200000000, 0.0015283500000000, -0.0000681200000000 ] - [ 0.0003713100000000, -0.0010001500000000, -0.0019651600000000 ] - [ -0.0002571800000000, 0.0003849000000000, -0.0002711000000000 ] - [ -0.0003468600000000, 0.0003556200000000, -0.0009568600000000 ] - [ -0.0001547200000000, -0.0000912300000000, -0.0004703700000000 ] - [ -0.0004793700000000, -0.0005884900000000, -0.0008985300000000 ] - [ 0.0001415000000000, 0.0004817700000000, 0.0020930800000000 ] - [ 0.0004275300000000, -0.0002740900000000, -0.0015924200000000 ] - [ -0.0001147000000000, -0.0006067500000000, 0.0025877200000000 ] - [ -0.0003236600000000, -0.0003601800000000, -0.0002120500000000 ] - [ 0.0003505900000000, -0.0004581000000000, 0.0007957600000000 ] - [ 0.0002549300000000, -0.0002945500000000, 0.0004056900000000 ] - [ 0.0003458300000000, -0.0001039100000000, -0.0004993700000000 ] - [ 0.0002864200000000, 0.0008009700000000, -0.0008756000000000 ] - [ 0.0000446800000000, -0.0002937200000000, 0.0000208600000000 ] - [ -0.0001169500000000, -0.0002272500000000, -0.0005800000000000 ] - [ -0.0003148500000000, -0.0000964200000000, -0.0001496000000000 ] - [ 0.0006605200000000, -0.0003290600000000, 0.0004160100000000 ] - [ 0.0000440800000000, -0.0001163400000000, -0.0007973800000000 ] - [ 0.0000626800000000, -0.0010588700000000, -0.0004907600000000 ] - [ -0.0000731500000000, 0.0009678800000000, 0.0011866300000000 ] - [ 0.0000948800000000, -0.0000168500000000, -0.0011664300000000 ] - [ -0.0002984300000000, -0.0001398700000000, 0.0000474500000000 ] - [ -0.0000403400000000, -0.0006700400000000, -0.0000270600000000 ] - [ -0.0003834600000000, 0.0010079700000000, 0.0012604300000000 ] - [ 0.0003577800000000, 0.0002718900000000, -0.0006758200000000 ] - [ -0.0000046100000000, -0.0001585400000000, 0.0000033100000000 ] - [ 0.0001217600000000, -0.0003216600000000, -0.0005747000000000 ] - [ 0.0001415300000000, 0.0004592900000000, 0.0000489000000000 ] - [ 0.0002028600000000, 0.0001844600000000, 0.0000862100000000 ] - [ 0.0000698900000000, -0.0001927700000000, 0.0004911800000000 ] - [ 0.0000342100000000, -0.0005875800000000, 0.0002100300000000 ] - [ 0.0009487700000000, 0.0011431000000000, 0.0038158300000000 ] - [ 0.0001047500000000, -0.0001805500000000, -0.0005715600000000 ] - [ -0.0001876100000000, 0.0002622500000000, 0.0002814100000000 ] - [ -0.0001771000000000, 0.0003689500000000, -0.0000792100000000 ] - [ -0.0000740900000000, 0.0002226600000000, 0.0008432600000000 ] - [ 0.0000642900000000, 0.0002580700000000, -0.0001214800000000 ] - [ -0.0003154100000000, -0.0001495500000000, -0.0001732900000000 ] - [ 0.0002620400000000, 0.0008706200000000, 0.0005021400000000 ] - [ -0.0004887800000000, -0.0001351000000000, -0.0000005400000000 ] - [ 0.0002389800000000, 0.0004922500000000, -0.0006250300000000 ] - [ 0.0012120200000000, -0.0024080600000000, 0.0000741000000000 ] - [ -0.0000618100000000, -0.0000635200000000, -0.0004915400000000 ] - [ 0.0002278000000000, -0.0004990000000000, 0.0005142700000000 ] - [ 0.0001844600000000, -0.0003220400000000, -0.0001863000000000 ] - [ 0.0000934600000000, 0.0003758100000000, 0.0000489700000000 ] - [ 0.0000262000000000, 0.0004263200000000, -0.0008160600000000 ] - [ -0.0000914000000000, -0.0004416700000000, 0.0034961700000000 ] - [ 0.0003357400000000, -0.0000799000000000, -0.0009173800000000 ] - [ -0.0004696800000000, -0.0004557900000000, 0.0020139000000000 ] - [ -0.0004343000000000, 0.0005570300000000, -0.0007476500000000 ] - [ -0.0000342500000000, -0.0003147600000000, -0.0000632300000000 ] - [ -0.0000633600000000, -0.0005210700000000, -0.0007500400000000 ] - [ 0.0000207300000000, 0.0005249600000000, 0.0010616500000000 ] - [ 0.0000671100000000, 0.0003368100000000, -0.0000942000000000 ] - [ -0.0015469200000000, -0.0001432000000000, 0.0052105000000000 ] - [ -0.0004345300000000, -0.0000160500000000, -0.0016436400000000 ] - [ -0.0010526600000000, 0.0013591800000000, 0.0003115500000000 ] - [ 0.0000202700000000, -0.0005499600000000, -0.0005531400000000 ] - [ -0.0000034200000000, 0.0004323500000000, -0.0005413900000000 ] - [ -0.0000841500000000, 0.0003714600000000, -0.0002980300000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002650300000000, -0.0002455200000000, 0.0005448700000000 ] - [ 0.0006173300000000, 0.0003228700000000, -0.0000035800000000 ] - [ -0.0004322400000000, 0.0002793300000000, 0.0005489300000000 ] - [ -0.0005752900000000, 0.0001009900000000, 0.0000864400000000 ] - [ -0.0001479200000000, 0.0049162500000000, 0.0218865700000000 ] - [ 0.0002013500000000, 0.0004705000000000, -0.0007923400000000 ] - [ -0.0001665200000000, 0.0003445500000000, -0.0000759400000000 ] - [ -0.0002204900000000, 0.0004811800000000, -0.0006383100000000 ] - [ -0.0014061600000000, -0.0004753200000000, 0.0004479800000000 ] - [ 0.0005244700000000, 0.0002565200000000, -0.0000450000000000 ] - [ 0.0001211800000000, 0.0001667300000000, -0.0005460700000000 ] - [ -0.0001367500000000, -0.0002191300000000, -0.0007014400000000 ] - [ 0.0004885500000000, 0.0017084100000000, -0.0021554700000000 ] - [ -0.0017061000000000, -0.0017416100000000, -0.0023377900000000 ] - [ 0.0015416300000000, 0.0006738300000000, 0.0018291200000000 ] - [ -0.0001952600000000, -0.0000871200000000, -0.0000438100000000 ] - [ 0.0001919300000000, 0.0004524600000000, -0.0002168700000000 ] - [ 0.0002027300000000, 0.0004699100000000, -0.0005096700000000 ] - [ 0.0007070400000000, -0.0005066000000000, -0.0004774700000000 ] - [ 0.0002963100000000, 0.0001369400000000, -0.0003940400000000 ] - [ -0.0004039600000000, -0.0003818700000000, 0.0006446800000000 ] - [ -0.0005034300000000, -0.0001700700000000, -0.0008208400000000 ] - [ -0.0001744000000000, -0.0004830500000000, 0.0010828600000000 ] - [ -0.0001984900000000, -0.0004517800000000, -0.0000360300000000 ] - [ -0.0002532900000000, 0.0004052200000000, 0.0001504600000000 ] - [ -0.0001363600000000, -0.0008188400000000, -0.0008129300000000 ] - [ 0.0001555500000000, -0.0022946100000000, -0.0014788300000000 ] - [ 0.0001292300000000, 0.0017581700000000, -0.0014861800000000 ] - [ 0.0002417400000000, -0.0005601600000000, -0.0001300600000000 ] - [ 0.0001889000000000, -0.0004192400000000, -0.0005849800000000 ] - [ -0.0009307500000000, 0.0000953300000000, 0.0006428100000000 ] - [ -0.0003546300000000, -0.0002914800000000, -0.0000664100000000 ] - [ -0.0000698000000000, -0.0001283000000000, -0.0001891100000000 ] - [ 0.0000048700000000, 0.0000138200000000, -0.0009148200000000 ] - [ 0.0002623400000000, 0.0005189200000000, 0.0001243300000000 ] - [ -0.0006167100000000, 0.0004566100000000, 0.0001266100000000 ] - [ 0.0006511800000000, 0.0002976000000000, 0.0012034300000000 ] - [ 0.0004554900000000, 0.0001815100000000, -0.0009072700000000 ] - [ 0.0024386500000000, -0.0020608300000000, 0.0006909600000000 ] - [ 0.0002500700000000, 0.0001323200000000, -0.0005287400000000 ] - [ -0.0006028900000000, -0.0002496600000000, -0.0025146300000000 ] - [ 0.0006832600000000, -0.0018342600000000, -0.0033866700000000 ] - [ -0.0001101400000000, 0.0005077300000000, 0.0003265800000000 ] - [ -0.0000872900000000, 0.0000388000000000, -0.0005537300000000 ] - [ -0.0042431300000000, 0.0016310900000000, 0.0003822100000000 ] - [ 0.0005761300000000, 0.0004564400000000, -0.0006921000000000 ] - [ -0.0000856100000000, -0.0003279300000000, -0.0001681900000000 ] - [ -0.0000900400000000, -0.0001347800000000, -0.0002912100000000 ] - [ 0.0002031500000000, 0.0000110400000000, -0.0006071300000000 ] - [ 0.0000284100000000, 0.0002038200000000, -0.0002943800000000 ] - [ -0.0006105100000000, 0.0001308700000000, 0.0017477700000000 ] - [ 0.0003984900000000, -0.0000052100000000, -0.0010435100000000 ] - [ 0.0000933200000000, -0.0000757300000000, 0.0004594400000000 ] - [ 0.0000690200000000, -0.0004215300000000, -0.0000861700000000 ] - [ 0.0001310800000000, -0.0001110600000000, 0.0006169000000000 ] - [ 0.0000482500000000, -0.0001264200000000, 0.0002187100000000 ] - [ 0.0016872500000000, -0.0030087100000000, -0.0003498100000000 ] - [ -0.0001379300000000, 0.0003454600000000, -0.0003225700000000 ] - [ 0.0000839400000000, 0.0001787300000000, 0.0003406600000000 ] - [ 0.0000865800000000, 0.0003055800000000, 0.0000366400000000 ] - [ 0.0003943500000000, -0.0000148600000000, 0.0008890800000000 ] - [ -0.0001285300000000, 0.0002260100000000, -0.0000131600000000 ] - [ 0.0000044800000000, -0.0000214000000000, -0.0004788500000000 ] - [ -0.0002781400000000, -0.0001781200000000, -0.0004851900000000 ] - [ 0.0000059900000000, -0.0001242000000000, 0.0001448600000000 ] - [ 0.0000064600000000, 0.0000098000000000, 0.0000058200000000 ] - [ -0.0013989600000000, 0.0021700800000000, -0.0001319700000000 ] - [ 0.0000641400000000, -0.0001547800000000, -0.0003322400000000 ] - [ -0.0000748200000000, -0.0007474900000000, 0.0001323100000000 ] - [ -0.0000818400000000, -0.0003144300000000, -0.0002029500000000 ] - [ 0.0000859900000000, -0.0015237900000000, 0.0023353400000000 ] - [ 0.0001029700000000, 0.0001255500000000, -0.0008018800000000 ] - [ 0.0000280800000000, 0.0001458600000000, -0.0001583300000000 ] - [ -0.0002082600000000, 0.0000624300000000, -0.0006444200000000 ] - [ -0.0000958100000000, 0.0001013100000000, 0.0004916800000000 ] - [ -0.0000656300000000, 0.0003508800000000, -0.0001192500000000 ] - [ -0.0000011500000000, 0.0001935100000000, 0.0000671000000000 ] - [ -0.0000094900000000, -0.0002900100000000, 0.0000751300000000 ] - [ -0.0001439000000000, 0.0003496300000000, 0.0008598500000000 ] - [ -0.0000154400000000, -0.0002825300000000, -0.0000052200000000 ] - [ 0.0001961600000000, 0.0003401800000000, -0.0001428900000000 ] - [ 0.0004221200000000, 0.0003801000000000, 0.0012501900000000 ] - [ 0.0016831500000000, -0.0008182900000000, 0.0013962900000000 ] - [ -0.0009826200000000, 0.0017447000000000, 0.0032314600000000 ] - [ -0.0003500200000000, 0.0003525300000000, -0.0009872400000000 ] - [ -0.0002594300000000, 0.0003819700000000, -0.0003001000000000 ] - [ -0.0004504900000000, -0.0006486100000000, -0.0007848300000000 ] - [ -0.0001284000000000, -0.0001462800000000, -0.0003616700000000 ] - [ 0.0004671600000000, -0.0012294500000000, -0.0033536200000000 ] - [ 0.0001789900000000, -0.0004624600000000, 0.0003353700000000 ] - [ -0.0004892600000000, -0.0001283000000000, -0.0013394300000000 ] - [ -0.0002830800000000, -0.0003814600000000, 0.0014700200000000 ] - [ 0.0002561300000000, -0.0002814900000000, 0.0004651000000000 ] - [ 0.0003509400000000, -0.0004435100000000, 0.0008506100000000 ] - [ 0.0002608700000000, 0.0008399800000000, -0.0007550200000000 ] - [ 0.0003202100000000, -0.0000651500000000, -0.0003824200000000 ] - [ -0.0001437800000000, -0.0001512700000000, -0.0005792600000000 ] - [ 0.0000190400000000, -0.0002184500000000, 0.0000202100000000 ] - [ 0.0004125200000000, -0.0003489500000000, 0.0007115600000000 ] - [ -0.0005645100000000, -0.0001160700000000, 0.0001407100000000 ] - [ 0.0000408000000000, -0.0007228700000000, -0.0000325500000000 ] - [ 0.0000230400000000, 0.0002154100000000, -0.0003510300000000 ] - [ 0.0001691800000000, -0.0005259800000000, -0.0017371200000000 ] - [ 0.0000041300000000, 0.0004650000000000, 0.0006090800000000 ] - [ -0.0000607800000000, -0.0005749900000000, 0.0001261200000000 ] - [ -0.0003194200000000, -0.0000456600000000, 0.0001987900000000 ] - [ 0.0006972600000000, -0.0002919200000000, -0.0014670000000000 ] - [ 0.0000039500000000, 0.0004454600000000, 0.0005035400000000 ] - [ 0.0001037200000000, -0.0002871700000000, -0.0005659100000000 ] - [ -0.0000234800000000, -0.0001242200000000, 0.0000170000000000 ] - [ 0.0002185200000000, 0.0002659200000000, 0.0001248000000000 ] - [ 0.0001554400000000, 0.0005305800000000, 0.0000853600000000 ] - [ 0.0000160400000000, -0.0006478900000000, 0.0003390900000000 ] - [ 0.0000514500000000, -0.0002535000000000, 0.0006238600000000 ] - [ -0.0010076800000000, -0.0019302400000000, -0.0029879000000000 ] - [ -0.0001920200000000, -0.0006618200000000, 0.0014049500000000 ] - [ -0.0001714900000000, 0.0004540800000000, -0.0001097100000000 ] - [ -0.0001826300000000, 0.0003467000000000, 0.0002514000000000 ] - [ 0.0001741000000000, 0.0002235700000000, -0.0002832300000000 ] - [ 0.0000332400000000, 0.0001865800000000, 0.0006807500000000 ] - [ 0.0002145300000000, 0.0005942000000000, 0.0007356800000000 ] - [ -0.0003624000000000, -0.0004281400000000, 0.0000532200000000 ] - [ 0.0003921100000000, 0.0005816200000000, -0.0005625400000000 ] - [ -0.0003350700000000, -0.0000455800000000, 0.0000669400000000 ] - [ -0.0008518800000000, 0.0016940700000000, -0.0002408300000000 ] - [ 0.0004231500000000, -0.0006555400000000, 0.0003197300000000 ] - [ 0.0001307100000000, -0.0002177900000000, -0.0003421100000000 ] - [ 0.0001748200000000, -0.0004001200000000, 0.0003594600000000 ] - [ -0.0000076900000000, 0.0004648100000000, -0.0008796700000000 ] - [ 0.0000595000000000, 0.0004145900000000, -0.0000151500000000 ] - [ -0.0000018800000000, -0.0000104500000000, -0.0029310700000000 ] - [ -0.0004374900000000, -0.0003662300000000, 0.0014802000000000 ] - [ 0.0000107500000000, 0.0011774200000000, -0.0021120900000000 ] - [ 0.0000792100000000, 0.0001572800000000, 0.0005765500000000 ] - [ -0.0000521700000000, -0.0005273300000000, -0.0007684800000000 ] - [ -0.0000222500000000, -0.0003200500000000, -0.0000831700000000 ] - [ 0.0000652900000000, 0.0003161000000000, -0.0002293300000000 ] - [ 0.0000185100000000, 0.0005043900000000, 0.0009262300000000 ] - [ 0.0016598300000000, 0.0010034100000000, -0.0047624200000000 ] - [ 0.0003431000000000, 0.0008596000000000, 0.0024696800000000 ] - [ 0.0006930700000000, -0.0020773500000000, -0.0004937800000000 ] - [ -0.0003774000000000, -0.0001660200000000, 0.0003807600000000 ] - [ -0.0000825400000000, 0.0004084500000000, -0.0002899300000000 ] - [ -0.0000017500000000, 0.0004697600000000, -0.0005357800000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006461300000000, -0.0017892500000000, 0.0007250800000000 ] - [ 0.0003246400000000, 0.0001159800000000, 0.0002772500000000 ] - [ -0.0008641100000000, 0.0003663200000000, 0.0000385100000000 ] - [ -0.0012552500000000, 0.0005798700000000, 0.0006343300000000 ] - [ 0.0017796800000000, 0.0014510200000000, 0.0017638200000000 ] - [ 0.0004673300000000, 0.0005818700000000, -0.0001594000000000 ] - [ -0.0002432200000000, 0.0002979100000000, -0.0002261800000000 ] - [ -0.0002432500000000, 0.0002902800000000, -0.0004836200000000 ] - [ -0.0166588400000000, 0.0028498600000000, 0.0006655000000000 ] - [ -0.0002788400000000, 0.0000448000000000, 0.0005876700000000 ] - [ 0.0003329200000000, -0.0000122200000000, -0.0005881100000000 ] - [ 0.0001431500000000, -0.0000088700000000, -0.0005883000000000 ] - [ 0.0003996200000000, 0.0004695500000000, -0.0004799800000000 ] - [ -0.0003049100000000, 0.0002266000000000, -0.0002581400000000 ] - [ -0.0023648800000000, -0.0000765400000000, 0.0006020000000000 ] - [ -0.0023648900000000, 0.0001278000000000, 0.0005708000000000 ] - [ 0.0001399300000000, 0.0008446200000000, -0.0004330600000000 ] - [ 0.0001580300000000, 0.0004951900000000, -0.0003575800000000 ] - [ 0.0014145600000000, 0.0001161000000000, -0.0001470900000000 ] - [ 0.0007099400000000, -0.0001294300000000, -0.0003710200000000 ] - [ 0.0002415700000000, -0.0004941000000000, -0.0001486100000000 ] - [ -0.0002267400000000, -0.0002549700000000, -0.0004440500000000 ] - [ 0.0013845600000000, 0.0005125300000000, -0.0010510800000000 ] - [ 0.0000640200000000, -0.0003652800000000, 0.0008862800000000 ] - [ -0.0002599600000000, -0.0001031000000000, -0.0002922700000000 ] - [ -0.0002427400000000, -0.0004521100000000, -0.0003676800000000 ] - [ 0.0037027300000000, -0.0019946500000000, -0.0011704200000000 ] - [ 0.0003417300000000, -0.0004977900000000, 0.0005582200000000 ] - [ 0.0001573500000000, -0.0006498100000000, -0.0004991900000000 ] - [ 0.0001565100000000, -0.0006563200000000, -0.0002413900000000 ] - [ -0.0016742700000000, -0.0021406700000000, -0.0000936900000000 ] - [ -0.0006911800000000, -0.0002400500000000, 0.0003503500000000 ] - [ 0.0002773600000000, -0.0000399000000000, -0.0005883700000000 ] - [ 0.0001852600000000, -0.0000208200000000, -0.0005879400000000 ] - [ 0.0033282400000000, -0.0010653700000000, 0.0019156200000000 ] - [ -0.0000607800000000, 0.0004495400000000, 0.0001658400000000 ] - [ 0.0012569300000000, -0.0001399900000000, -0.0004813800000000 ] - [ 0.0007876400000000, 0.0001009100000000, -0.0001832600000000 ] - [ 0.0001521900000000, 0.0000109100000000, 0.0005913200000000 ] - [ -0.0002351800000000, 0.0002262900000000, -0.0000079100000000 ] - [ 0.0011011900000000, 0.0020030900000000, -0.0009837800000000 ] - [ 0.0000506200000000, 0.0003992600000000, -0.0000039400000000 ] - [ -0.0002008600000000, -0.0018397300000000, -0.0028033000000000 ] - [ -0.0001245600000000, 0.0004191900000000, 0.0001510700000000 ] - [ -0.0000385100000000, 0.0021423300000000, 0.0014541600000000 ] - [ -0.0001911700000000, 0.0001072200000000, 0.0004305200000000 ] - [ 0.0009350700000000, 0.0015245100000000, 0.0006219500000000 ] - [ -0.0001183400000000, -0.0000992300000000, -0.0003662900000000 ] - [ 0.0004052600000000, -0.0000138400000000, -0.0007535200000000 ] - [ 0.0001709000000000, 0.0000874200000000, -0.0004138100000000 ] - [ 0.0002986300000000, -0.0000177600000000, -0.0004804400000000 ] - [ 0.0002373400000000, -0.0000824100000000, -0.0005562600000000 ] - [ 0.0001042400000000, -0.0003945100000000, -0.0000284000000000 ] - [ 0.0000866800000000, -0.0002726600000000, 0.0001683100000000 ] - [ 0.0001440300000000, 0.0019383600000000, -0.0006337300000000 ] - [ 0.0000046900000000, -0.0001101500000000, 0.0003998000000000 ] - [ 0.0005211500000000, -0.0000257400000000, -0.0000736300000000 ] - [ 0.0000935000000000, -0.0000629700000000, -0.0000733000000000 ] - [ 0.0000667700000000, 0.0003371200000000, -0.0000036600000000 ] - [ 0.0001050700000000, 0.0002580900000000, 0.0002425400000000 ] - [ -0.0004178300000000, 0.0003282400000000, -0.0001561500000000 ] - [ 0.0005052000000000, -0.0003614700000000, 0.0014263800000000 ] - [ 0.0002085500000000, -0.0002315700000000, -0.0000772800000000 ] - [ -0.0000262300000000, -0.0001297100000000, -0.0004183700000000 ] - [ -0.0000570100000000, -0.0000871200000000, 0.0000733600000000 ] - [ -0.0000447700000000, 0.0000327300000000, 0.0000733300000000 ] - [ 0.0002167300000000, 0.0000493000000000, -0.0000737300000000 ] - [ 0.0003458200000000, 0.0003700900000000, -0.0000727700000000 ] - [ -0.0001018300000000, -0.0001634500000000, 0.0003717600000000 ] - [ -0.0000632300000000, -0.0002414100000000, 0.0001270600000000 ] - [ -0.0000341200000000, -0.0023291300000000, 0.0024224500000000 ] - [ 0.0000445600000000, -0.0000790800000000, -0.0005209500000000 ] - [ 0.0001013400000000, 0.0001997500000000, -0.0003519400000000 ] - [ 0.0000402100000000, 0.0001345200000000, -0.0002756600000000 ] - [ -0.0000638900000000, 0.0001055600000000, 0.0003965100000000 ] - [ -0.0000819600000000, 0.0002273800000000, 0.0002006300000000 ] - [ -0.0000952100000000, -0.0002434400000000, 0.0000733600000000 ] - [ -0.0000423100000000, -0.0000461400000000, 0.0000733300000000 ] - [ -0.0006132500000000, 0.0001110200000000, 0.0009867800000000 ] - [ 0.0003190200000000, -0.0005801400000000, -0.0006054800000000 ] - [ 0.0006574800000000, 0.0017251500000000, 0.0024828000000000 ] - [ 0.0001455100000000, 0.0007238600000000, -0.0003059100000000 ] - [ -0.0005524500000000, -0.0017499200000000, 0.0006718700000000 ] - [ -0.0002133500000000, 0.0002311400000000, 0.0005327900000000 ] - [ -0.0004768100000000, 0.0000391000000000, -0.0003909500000000 ] - [ -0.0004281700000000, 0.0002431600000000, -0.0008133100000000 ] - [ -0.0006547500000000, 0.0002082400000000, -0.0006821800000000 ] - [ -0.0003729600000000, -0.0003123700000000, -0.0005843800000000 ] - [ 0.0001340600000000, -0.0006886400000000, -0.0008650000000000 ] - [ 0.0001815000000000, -0.0004886800000000, -0.0004444800000000 ] - [ 0.0000460700000000, 0.0009854600000000, -0.0012199200000000 ] - [ -0.0004731700000000, -0.0000088800000000, 0.0015698100000000 ] - [ 0.0000751900000000, -0.0024911300000000, 0.0005878100000000 ] - [ 0.0003985700000000, -0.0005021600000000, 0.0007261100000000 ] - [ -0.0000455400000000, 0.0009368200000000, -0.0005751100000000 ] - [ 0.0002382500000000, 0.0004180400000000, -0.0006726400000000 ] - [ -0.0004692700000000, -0.0003169700000000, -0.0002440300000000 ] - [ -0.0002228800000000, -0.0002495300000000, -0.0003487700000000 ] - [ 0.0023939300000000, -0.0013778800000000, 0.0009214600000000 ] - [ 0.0005286900000000, -0.0003560800000000, 0.0006558700000000 ] - [ -0.0000853100000000, -0.0005232900000000, -0.0003208300000000 ] - [ -0.0000214800000000, -0.0004837400000000, -0.0005744000000000 ] - [ -0.0003732100000000, 0.0001262900000000, -0.0003131000000000 ] - [ -0.0001261700000000, 0.0001930400000000, -0.0002092600000000 ] - [ 0.0001382600000000, -0.0001498700000000, -0.0000006500000000 ] - [ -0.0000527700000000, -0.0003400100000000, 0.0000782800000000 ] - [ -0.0002776700000000, 0.0003230400000000, -0.0000962100000000 ] - [ -0.0005300900000000, 0.0001920600000000, -0.0002508500000000 ] - [ -0.0001421400000000, -0.0001456300000000, -0.0003534200000000 ] - [ -0.0003633900000000, -0.0001237500000000, -0.0000913200000000 ] - [ 0.0004956500000000, 0.0005666100000000, 0.0001729600000000 ] - [ 0.0003045800000000, 0.0003768300000000, 0.0000938800000000 ] - [ 0.0002524000000000, -0.0005122000000000, 0.0008705100000000 ] - [ -0.0006447100000000, -0.0016940500000000, -0.0015924400000000 ] - [ 0.0016673700000000, 0.0002962800000000, -0.0005029700000000 ] - [ 0.0000677900000000, -0.0004952500000000, 0.0006921600000000 ] - [ 0.0001041700000000, 0.0004617600000000, 0.0000193800000000 ] - [ -0.0000405900000000, 0.0003199200000000, 0.0000578600000000 ] - [ 0.0027920500000000, 0.0012293700000000, -0.0005900800000000 ] - [ 0.0003494100000000, 0.0002148100000000, 0.0001887400000000 ] - [ 0.0022864700000000, -0.0008926300000000, -0.0003262300000000 ] - [ 0.0004291900000000, 0.0000880600000000, -0.0000967300000000 ] - [ -0.0002385800000000, 0.0002971000000000, -0.0002033700000000 ] - [ -0.0004598600000000, 0.0003196500000000, -0.0004677600000000 ] - [ -0.0008386800000000, -0.0003834800000000, -0.0001731800000000 ] - [ -0.0000306700000000, -0.0003372900000000, -0.0001113400000000 ] - [ 0.0004616500000000, -0.0002556100000000, 0.0001527900000000 ] - [ 0.0003170400000000, -0.0003965000000000, 0.0001145600000000 ] - [ -0.0001207500000000, 0.0006045900000000, -0.0006116200000000 ] - [ -0.0000175700000000, 0.0004756900000000, -0.0003885200000000 ] - [ 0.0026882900000000, 0.0007538900000000, 0.0011234100000000 ] - [ 0.0002502000000000, -0.0002297100000000, 0.0003718700000000 ] - [ -0.0011962200000000, 0.0003335300000000, 0.0000020500000000 ] - [ -0.0003883100000000, 0.0003800200000000, -0.0000608800000000 ] - [ -0.0002043900000000, -0.0002379700000000, -0.0002189700000000 ] - [ -0.0001017700000000, -0.0003678000000000, -0.0004429600000000 ] - [ 0.0019097200000000, 0.0010693600000000, 0.0012430900000000 ] - [ 0.0001545000000000, 0.0003483100000000, 0.0001400900000000 ] - [ 0.0001651400000000, 0.0003311400000000, -0.0000377700000000 ] - [ -0.0007550100000000, -0.0008528500000000, 0.0024279800000000 ] - [ -0.0006357500000000, -0.0003928400000000, -0.0000743400000000 ] - [ -0.0008862000000000, -0.0005249800000000, 0.0000757000000000 ] - [ -0.0001690500000000, 0.0003194400000000, -0.0005109800000000 ] - [ -0.0001056600000000, 0.0003596700000000, -0.0002567400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0013350200000000, 0.0049567700000000, -0.0006876400000000 ] - [ 0.0004983900000000, 0.0002679500000000, 0.0004521200000000 ] - [ -0.0003671800000000, 0.0005729600000000, -0.0005198300000000 ] - [ 0.0000539900000000, 0.0011818600000000, 0.0016281500000000 ] - [ 0.0010608300000000, -0.0005405700000000, 0.0008385700000000 ] - [ 0.0003178600000000, 0.0001061700000000, 0.0001056400000000 ] - [ -0.0003101600000000, 0.0009742200000000, -0.0005819000000000 ] - [ -0.0003633100000000, 0.0011477500000000, -0.0001945000000000 ] - [ 0.0028488100000000, -0.0289585800000000, 0.0005838300000000 ] - [ 0.0000447900000000, -0.0004094300000000, 0.0005884100000000 ] - [ 0.0000121700000000, 0.0005838900000000, -0.0005880200000000 ] - [ 0.0000089500000000, 0.0002540100000000, -0.0005881500000000 ] - [ -0.0000542400000000, 0.0003031300000000, -0.0005411100000000 ] - [ -0.0004647200000000, 0.0001646600000000, -0.0002356100000000 ] - [ -0.0001278500000000, -0.0029425700000000, 0.0006054400000000 ] - [ 0.0000766200000000, -0.0029424200000000, 0.0005715200000000 ] - [ 0.0005048300000000, 0.0016372900000000, -0.0004918200000000 ] - [ 0.0002387500000000, 0.0007338400000000, -0.0003479000000000 ] - [ 0.0009618000000000, -0.0000568200000000, -0.0000862700000000 ] - [ 0.0005500000000000, -0.0001942600000000, -0.0003927600000000 ] - [ -0.0008278000000000, -0.0000749300000000, -0.0005181300000000 ] - [ -0.0006442300000000, -0.0001640000000000, -0.0001345300000000 ] - [ 0.0006556900000000, -0.0014962400000000, -0.0001122700000000 ] - [ -0.0000844700000000, -0.0008437600000000, 0.0006177500000000 ] - [ 0.0001003200000000, 0.0006874700000000, -0.0002335400000000 ] - [ -0.0001628900000000, -0.0002144700000000, -0.0003761800000000 ] - [ -0.0016282800000000, -0.0015271600000000, 0.0010353900000000 ] - [ 0.0001232800000000, -0.0007587500000000, 0.0002751100000000 ] - [ 0.0000922800000000, 0.0000257700000000, -0.0001446600000000 ] - [ 0.0000394300000000, 0.0001994000000000, -0.0005278800000000 ] - [ -0.0023246100000000, 0.0045492000000000, 0.0013009100000000 ] - [ -0.0005164300000000, -0.0000885300000000, 0.0001766500000000 ] - [ -0.0000399100000000, 0.0004408000000000, -0.0005885200000000 ] - [ -0.0000208600000000, 0.0003671900000000, -0.0005877200000000 ] - [ -0.0020341500000000, -0.0005664200000000, -0.0003139000000000 ] - [ -0.0002787700000000, 0.0001910400000000, 0.0004499900000000 ] - [ 0.0001869800000000, 0.0002858600000000, -0.0001108000000000 ] - [ 0.0003704700000000, 0.0001951100000000, -0.0004935000000000 ] - [ 0.0006470200000000, 0.0002171500000000, 0.0011453700000000 ] - [ 0.0010651200000000, 0.0008226100000000, -0.0009909600000000 ] - [ 0.0019465000000000, -0.0002506000000000, -0.0019869500000000 ] - [ 0.0001146500000000, 0.0001486600000000, -0.0001738200000000 ] - [ -0.0004658900000000, 0.0007536700000000, 0.0009296800000000 ] - [ -0.0001015100000000, -0.0003378300000000, -0.0007696300000000 ] - [ 0.0026837900000000, 0.0023336500000000, 0.0007337100000000 ] - [ -0.0000498000000000, 0.0001111700000000, 0.0003283000000000 ] - [ 0.0017920500000000, -0.0007601800000000, 0.0016314400000000 ] - [ -0.0000539700000000, -0.0003486200000000, -0.0001946600000000 ] - [ -0.0000926100000000, 0.0002498000000000, -0.0000246100000000 ] - [ 0.0000736300000000, 0.0001356600000000, -0.0004374400000000 ] - [ 0.0001839000000000, -0.0000174000000000, -0.0003914000000000 ] - [ 0.0001931000000000, -0.0000469100000000, -0.0006312000000000 ] - [ -0.0000271000000000, 0.0001493100000000, 0.0005018200000000 ] - [ 0.0000872000000000, -0.0001452200000000, 0.0002305900000000 ] - [ 0.0029179600000000, 0.0021377100000000, 0.0000873900000000 ] - [ 0.0001487200000000, -0.0001049900000000, 0.0005061800000000 ] - [ 0.0000153600000000, -0.0011819800000000, -0.0000734100000000 ] - [ 0.0000373800000000, -0.0004299400000000, -0.0000733700000000 ] - [ 0.0000635400000000, 0.0005141600000000, -0.0000806600000000 ] - [ 0.0001412000000000, 0.0004179200000000, 0.0001748800000000 ] - [ 0.0003454300000000, -0.0000893600000000, 0.0010279200000000 ] - [ -0.0015534000000000, 0.0009271800000000, -0.0021373100000000 ] - [ -0.0002910200000000, 0.0000340200000000, -0.0008087900000000 ] - [ -0.0001253500000000, -0.0000800200000000, -0.0003981300000000 ] - [ -0.0002023100000000, 0.0018536400000000, 0.0000731400000000 ] - [ -0.0000712500000000, 0.0008824200000000, 0.0000735800000000 ] - [ -0.0000315800000000, -0.0006603000000000, -0.0000732800000000 ] - [ -0.0001032900000000, -0.0009188800000000, -0.0000734600000000 ] - [ -0.0001055300000000, 0.0000176900000000, 0.0004503200000000 ] - [ -0.0000279300000000, -0.0000775400000000, 0.0001960300000000 ] - [ -0.0003010000000000, 0.0002474200000000, -0.0012919200000000 ] - [ 0.0000668200000000, -0.0008352300000000, 0.0004013700000000 ] - [ -0.0000151600000000, 0.0001980700000000, -0.0004453700000000 ] - [ -0.0000057500000000, 0.0001688500000000, -0.0002034800000000 ] - [ -0.0001973600000000, 0.0006454400000000, -0.0001317800000000 ] - [ -0.0000817700000000, 0.0003506900000000, 0.0001396600000000 ] - [ 0.0002172600000000, 0.0021884300000000, 0.0000734800000000 ] - [ 0.0000724300000000, 0.0006536500000000, 0.0000732500000000 ] - [ 0.0001469300000000, -0.0003053700000000, -0.0001938200000000 ] - [ -0.0017525500000000, 0.0007141500000000, 0.0029737400000000 ] - [ 0.0006482400000000, 0.0001073800000000, -0.0006152400000000 ] - [ 0.0014507400000000, 0.0000833300000000, 0.0025632900000000 ] - [ -0.0030523000000000, -0.0005059300000000, 0.0015473900000000 ] - [ -0.0004009400000000, 0.0004256700000000, 0.0006109300000000 ] - [ -0.0005193000000000, 0.0001036200000000, -0.0003249000000000 ] - [ -0.0005345000000000, 0.0002040800000000, -0.0009196600000000 ] - [ 0.0003359600000000, -0.0008659000000000, -0.0004589700000000 ] - [ -0.0002576500000000, -0.0004540300000000, -0.0006640900000000 ] - [ 0.0000839200000000, -0.0006404400000000, -0.0009317000000000 ] - [ 0.0000688100000000, -0.0005413500000000, -0.0003396300000000 ] - [ 0.0000491000000000, -0.0006294500000000, 0.0018715200000000 ] - [ 0.0008480600000000, -0.0006602100000000, -0.0013048300000000 ] - [ -0.0024671800000000, -0.0012398900000000, -0.0002931400000000 ] - [ 0.0002013500000000, -0.0003177600000000, 0.0006473100000000 ] - [ 0.0009423700000000, -0.0001196500000000, -0.0008013600000000 ] - [ 0.0003448800000000, 0.0002905800000000, -0.0005939600000000 ] - [ -0.0001949900000000, -0.0005935700000000, -0.0002206200000000 ] - [ -0.0001199300000000, -0.0004106000000000, -0.0004266100000000 ] - [ -0.0007257200000000, 0.0040939300000000, -0.0009910000000000 ] - [ -0.0001088300000000, 0.0001637200000000, -0.0001470900000000 ] - [ -0.0000753800000000, -0.0009775600000000, -0.0002993600000000 ] - [ 0.0000269300000000, -0.0007995900000000, -0.0005707600000000 ] - [ -0.0000947000000000, -0.0001461300000000, -0.0003388800000000 ] - [ -0.0000195500000000, 0.0000376100000000, -0.0001353400000000 ] - [ -0.0003449200000000, -0.0021522000000000, 0.0003066500000000 ] - [ -0.0001932400000000, -0.0008675000000000, 0.0000120100000000 ] - [ 0.0001908200000000, 0.0008138000000000, -0.0001807000000000 ] - [ 0.0003094700000000, 0.0009903800000000, 0.0000663800000000 ] - [ 0.0001168800000000, -0.0004200100000000, -0.0001886800000000 ] - [ 0.0002092100000000, -0.0005957300000000, -0.0005954800000000 ] - [ 0.0000161300000000, -0.0014323800000000, -0.0001354200000000 ] - [ 0.0001669900000000, -0.0001509600000000, 0.0001611700000000 ] - [ -0.0000131900000000, -0.0000048100000000, 0.0006377900000000 ] - [ -0.0010756500000000, 0.0013968900000000, -0.0009372900000000 ] - [ 0.0004879000000000, 0.0015954900000000, 0.0010213300000000 ] - [ -0.0000027300000000, 0.0001493200000000, 0.0000421700000000 ] - [ -0.0002032000000000, -0.0011510500000000, 0.0003706800000000 ] - [ -0.0001207400000000, -0.0003482000000000, -0.0000662800000000 ] - [ 0.0004827500000000, 0.0039978800000000, -0.0015139400000000 ] - [ 0.0000420100000000, 0.0005604200000000, -0.0000228100000000 ] - [ -0.0009217000000000, 0.0047249200000000, 0.0017332600000000 ] - [ -0.0002101600000000, 0.0006153100000000, 0.0007082000000000 ] - [ 0.0000168600000000, 0.0000277900000000, -0.0003717900000000 ] - [ 0.0001084900000000, -0.0001474700000000, 0.0000325000000000 ] - [ 0.0002047600000000, 0.0004523800000000, -0.0000422200000000 ] - [ 0.0001583600000000, -0.0000506200000000, -0.0001143300000000 ] - [ 0.0001591300000000, -0.0018676000000000, -0.0001947500000000 ] - [ 0.0002407000000000, -0.0010677100000000, 0.0002380300000000 ] - [ 0.0002127300000000, -0.0003427500000000, -0.0002178100000000 ] - [ 0.0000829300000000, 0.0001550600000000, -0.0004721900000000 ] - [ 0.0003032400000000, 0.0033891200000000, 0.0019232600000000 ] - [ -0.0000587800000000, 0.0001084900000000, 0.0005846200000000 ] - [ -0.0001549100000000, 0.0011661200000000, -0.0001302100000000 ] - [ -0.0002025900000000, 0.0006667400000000, -0.0000583800000000 ] - [ 0.0001244000000000, -0.0011807500000000, -0.0006144400000000 ] - [ -0.0000030600000000, -0.0006839000000000, -0.0003623700000000 ] - [ 0.0006089600000000, 0.0024090500000000, -0.0002102800000000 ] - [ 0.0000838600000000, 0.0009861300000000, 0.0007904200000000 ] - [ -0.0001005600000000, 0.0008313400000000, 0.0001939000000000 ] - [ -0.0011717200000000, 0.0022158400000000, 0.0017749500000000 ] - [ -0.0001706700000000, 0.0000989200000000, 0.0000074600000000 ] - [ -0.0000520500000000, 0.0002736000000000, -0.0002390900000000 ] - [ -0.0001623200000000, -0.0001389300000000, -0.0005356000000000 ] - [ -0.0000589900000000, 0.0000395100000000, -0.0002627900000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0009393800000000, -0.0008626900000000, -0.0015399600000000 ] - [ 0.0004658400000000, 0.0002903400000000, 0.0009727000000000 ] - [ -0.0006806400000000, -0.0004976500000000, 0.0009445400000000 ] - [ -0.0000537000000000, 0.0013842000000000, 0.0006646300000000 ] - [ 0.0016621400000000, 0.0010526100000000, 0.0005022200000000 ] - [ -0.0002475600000000, 0.0003172600000000, 0.0009952400000000 ] - [ -0.0000892500000000, 0.0002896300000000, -0.0002477200000000 ] - [ -0.0003501300000000, 0.0007273400000000, -0.0004061800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0295841000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020324400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008190800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003721600000000 ] - [ -0.0006518400000000, -0.0000335300000000, -0.0006994600000000 ] - [ -0.0004556700000000, 0.0002617200000000, 0.0000281500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0090022500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0091694700000000 ] - [ 0.0001326800000000, 0.0004126400000000, -0.0007608000000000 ] - [ 0.0002168300000000, 0.0004851200000000, -0.0000359400000000 ] - [ 0.0006518400000000, 0.0000335300000000, -0.0006994600000000 ] - [ 0.0004556700000000, -0.0002617200000000, 0.0000281500000000 ] - [ -0.0002655000000000, -0.0004576900000000, -0.0005151300000000 ] - [ -0.0006459100000000, -0.0000258600000000, -0.0000567500000000 ] - [ -0.0016621400000000, -0.0010526100000000, 0.0005022200000000 ] - [ 0.0002475600000000, -0.0003172600000000, 0.0009952400000000 ] - [ -0.0001326800000000, -0.0004126400000000, -0.0007608000000000 ] - [ -0.0002168300000000, -0.0004851200000000, -0.0000359400000000 ] - [ -0.0013565700000000, 0.0001207100000000, -0.0008773400000000 ] - [ 0.0003897000000000, -0.0005668400000000, 0.0009942200000000 ] - [ 0.0000892500000000, -0.0002896300000000, -0.0002477200000000 ] - [ 0.0003501300000000, -0.0007273400000000, -0.0004061800000000 ] - [ -0.0009393800000000, 0.0008626900000000, -0.0015399600000000 ] - [ -0.0004658400000000, -0.0002903400000000, 0.0009727000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006439100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005174300000000 ] - [ 0.0013565700000000, -0.0001207100000000, -0.0008773400000000 ] - [ -0.0003897000000000, 0.0005668400000000, 0.0009942200000000 ] - [ 0.0002655000000000, 0.0004576900000000, -0.0005151300000000 ] - [ 0.0006459100000000, 0.0000258600000000, -0.0000567500000000 ] - [ 0.0006806400000000, 0.0004976500000000, 0.0009445400000000 ] - [ 0.0000537000000000, -0.0013842000000000, 0.0006646300000000 ] - [ -0.0008197700000000, -0.0016392700000000, -0.0020958400000000 ] - [ 0.0000863000000000, 0.0007399300000000, 0.0005582100000000 ] - [ -0.0005258800000000, 0.0011849000000000, 0.0007773400000000 ] - [ 0.0000398000000000, 0.0004675300000000, 0.0003692500000000 ] - [ 0.0019260300000000, 0.0016282500000000, -0.0028544400000000 ] - [ -0.0005519300000000, -0.0001207100000000, 0.0012454900000000 ] - [ 0.0008197700000000, 0.0016392700000000, -0.0020958400000000 ] - [ -0.0000863000000000, -0.0007399300000000, 0.0005582100000000 ] - [ 0.0001469000000000, 0.0001351000000000, -0.0006281400000000 ] - [ 0.0000379000000000, 0.0001191700000000, -0.0002124700000000 ] - [ 0.0002265700000000, -0.0000110000000000, -0.0006866800000000 ] - [ -0.0000121300000000, -0.0001723000000000, -0.0001500600000000 ] - [ 0.0000078700000000, -0.0003624700000000, -0.0001372200000000 ] - [ 0.0001110400000000, -0.0001391800000000, 0.0004301700000000 ] - [ -0.0019260300000000, -0.0016282500000000, -0.0028544400000000 ] - [ 0.0005519300000000, 0.0001207100000000, 0.0012454900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002954100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000561500000000 ] - [ 0.0000725400000000, 0.0001415200000000, 0.0003665600000000 ] - [ 0.0001342200000000, 0.0003513600000000, 0.0000723100000000 ] - [ 0.0000964900000000, 0.0001636900000000, 0.0008660000000000 ] - [ 0.0012766400000000, -0.0007308300000000, 0.0020416700000000 ] - [ -0.0001469000000000, -0.0001351000000000, -0.0006281400000000 ] - [ -0.0000379000000000, -0.0001191700000000, -0.0002124700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000344600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001089500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000074800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000641100000000 ] - [ -0.0000725400000000, -0.0001415200000000, 0.0003665600000000 ] - [ -0.0001342200000000, -0.0003513600000000, 0.0000723100000000 ] - [ 0.0005258800000000, -0.0011849000000000, 0.0007773400000000 ] - [ -0.0000398000000000, -0.0004675300000000, 0.0003692500000000 ] - [ -0.0002265700000000, 0.0000110000000000, -0.0006866800000000 ] - [ 0.0000121300000000, 0.0001723000000000, -0.0001500600000000 ] - [ -0.0000078700000000, 0.0003624700000000, -0.0001372200000000 ] - [ -0.0001110400000000, 0.0001391800000000, 0.0004301700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000146600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001369800000000 ] - [ -0.0000964900000000, -0.0001636900000000, 0.0008660000000000 ] - [ -0.0012766400000000, 0.0007308300000000, 0.0020416700000000 ] - [ 0.0006870000000000, -0.0003829300000000, -0.0001226600000000 ] - [ -0.0005938600000000, 0.0008924400000000, -0.0006875900000000 ] - [ -0.0007849900000000, 0.0007088400000000, 0.0038870200000000 ] - [ -0.0000953800000000, 0.0002504100000000, -0.0004944700000000 ] - [ -0.0000857200000000, 0.0007022900000000, -0.0006196500000000 ] - [ -0.0005382900000000, 0.0001388700000000, -0.0008163400000000 ] - [ -0.0002259000000000, -0.0001732900000000, 0.0000162100000000 ] - [ -0.0003382100000000, -0.0004537000000000, -0.0010631800000000 ] - [ 0.0000857200000000, -0.0007022900000000, -0.0006196500000000 ] - [ 0.0005382900000000, -0.0001388700000000, -0.0008163400000000 ] - [ -0.0006870000000000, 0.0003829300000000, -0.0001226600000000 ] - [ 0.0005938600000000, -0.0008924400000000, -0.0006875900000000 ] - [ 0.0007849900000000, -0.0007088400000000, 0.0038870200000000 ] - [ 0.0000953800000000, -0.0002504100000000, -0.0004944700000000 ] - [ 0.0002259000000000, 0.0001732900000000, 0.0000162100000000 ] - [ 0.0003382100000000, 0.0004537000000000, -0.0010631800000000 ] - [ -0.0000011800000000, -0.0001410800000000, 0.0000989000000000 ] - [ -0.0001008100000000, -0.0002960800000000, -0.0006189400000000 ] - [ 0.0008173100000000, -0.0024636600000000, 0.0037919500000000 ] - [ 0.0002451800000000, -0.0007034100000000, -0.0007918400000000 ] - [ 0.0001285300000000, -0.0003358600000000, -0.0001758000000000 ] - [ -0.0000247400000000, -0.0005027100000000, -0.0006774900000000 ] - [ 0.0000011800000000, 0.0001410800000000, 0.0000989000000000 ] - [ 0.0001008100000000, 0.0002960800000000, -0.0006189400000000 ] - [ -0.0002286100000000, -0.0002881000000000, 0.0004140400000000 ] - [ -0.0001429200000000, -0.0004046800000000, -0.0001531400000000 ] - [ 0.0001375800000000, 0.0003003600000000, -0.0002561000000000 ] - [ 0.0001740000000000, 0.0004303300000000, -0.0001018200000000 ] - [ 0.0000434600000000, -0.0001616300000000, -0.0004815800000000 ] - [ 0.0000535800000000, -0.0003017000000000, -0.0001165800000000 ] - [ 0.0002286100000000, 0.0002881000000000, 0.0004140400000000 ] - [ 0.0001429200000000, 0.0004046800000000, -0.0001531400000000 ] - [ 0.0005919600000000, 0.0000019200000000, -0.0006358800000000 ] - [ -0.0022093300000000, -0.0020041600000000, 0.0007539500000000 ] - [ -0.0003487900000000, -0.0000013000000000, 0.0023884300000000 ] - [ 0.0002204000000000, -0.0004324100000000, -0.0005152000000000 ] - [ -0.0001859700000000, 0.0004819700000000, 0.0001910600000000 ] - [ -0.0001592900000000, 0.0002666300000000, -0.0001031900000000 ] - [ -0.0000756900000000, -0.0009128100000000, 0.0046056700000000 ] - [ -0.0003473400000000, -0.0004071400000000, -0.0009754000000000 ] - [ -0.0008173100000000, 0.0024636600000000, 0.0037919500000000 ] - [ -0.0002451800000000, 0.0007034100000000, -0.0007918400000000 ] - [ -0.0000434600000000, 0.0001616300000000, -0.0004815800000000 ] - [ -0.0000535800000000, 0.0003017000000000, -0.0001165800000000 ] - [ 0.0002774600000000, -0.0003366300000000, 0.0003909700000000 ] - [ 0.0001169400000000, -0.0003708200000000, -0.0003822100000000 ] - [ 0.0001859700000000, -0.0004819700000000, 0.0001910600000000 ] - [ 0.0001592900000000, -0.0002666300000000, -0.0001031900000000 ] - [ -0.0000281700000000, 0.0004239300000000, -0.0001157000000000 ] - [ 0.0000856700000000, 0.0004206800000000, -0.0006913100000000 ] - [ 0.0000756900000000, 0.0009128100000000, 0.0046056700000000 ] - [ 0.0003473400000000, 0.0004071400000000, -0.0009754000000000 ] - [ -0.0002774600000000, 0.0003366300000000, 0.0003909700000000 ] - [ -0.0001169400000000, 0.0003708200000000, -0.0003822100000000 ] - [ 0.0000281700000000, -0.0004239300000000, -0.0001157000000000 ] - [ -0.0000856700000000, -0.0004206800000000, -0.0006913100000000 ] - [ 0.0003487900000000, 0.0000013000000000, 0.0023884300000000 ] - [ -0.0002204000000000, 0.0004324100000000, -0.0005152000000000 ] - [ -0.0005919600000000, -0.0000019200000000, -0.0006358800000000 ] - [ 0.0022093300000000, 0.0020041600000000, 0.0007539500000000 ] - [ -0.0001375800000000, -0.0003003600000000, -0.0002561000000000 ] - [ -0.0001740000000000, -0.0004303300000000, -0.0001018200000000 ] - [ -0.0001285300000000, 0.0003358600000000, -0.0001758000000000 ] - [ 0.0000247400000000, 0.0005027100000000, -0.0006774900000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000800400000000, 0.0012063500000000, 0.0021755200000000 ] - [ 0.0005486500000000, 0.0000694600000000, -0.0003439000000000 ] - [ -0.0003335200000000, 0.0008586000000000, -0.0003137900000000 ] - [ -0.0009601000000000, -0.0010208000000000, -0.0000386500000000 ] - [ -0.0012642600000000, -0.0001037700000000, 0.0002275500000000 ] - [ 0.0006462700000000, 0.0006312200000000, -0.0002707300000000 ] - [ -0.0003127600000000, 0.0006602600000000, -0.0004754800000000 ] - [ -0.0000519200000000, 0.0002225100000000, -0.0003200800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0307771100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008553200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003579200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008037400000000 ] - [ -0.0003626000000000, 0.0003914100000000, 0.0000687800000000 ] - [ -0.0005602000000000, 0.0000952400000000, -0.0006559200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0079914600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0078243700000000 ] - [ 0.0002685400000000, 0.0005356100000000, 0.0000362700000000 ] - [ 0.0001855800000000, 0.0004652500000000, -0.0006886600000000 ] - [ 0.0003626000000000, -0.0003914100000000, 0.0000687800000000 ] - [ 0.0005602000000000, -0.0000952400000000, -0.0006559200000000 ] - [ -0.0007489600000000, 0.0000992600000000, -0.0001119900000000 ] - [ -0.0003696100000000, -0.0003312500000000, -0.0005728500000000 ] - [ 0.0012642600000000, 0.0001037700000000, 0.0002275500000000 ] - [ -0.0006462700000000, -0.0006312200000000, -0.0002707300000000 ] - [ -0.0002685400000000, -0.0005356100000000, 0.0000362700000000 ] - [ -0.0001855800000000, -0.0004652500000000, -0.0006886600000000 ] - [ 0.0017631100000000, -0.0010717000000000, 0.0015905800000000 ] - [ 0.0000102500000000, -0.0003820200000000, -0.0002687600000000 ] - [ 0.0003127600000000, -0.0006602600000000, -0.0004754800000000 ] - [ 0.0000519200000000, -0.0002225100000000, -0.0003200800000000 ] - [ -0.0000800400000000, -0.0012063500000000, 0.0021755200000000 ] - [ -0.0005486500000000, -0.0000694600000000, -0.0003439000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005314200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006596200000000 ] - [ -0.0017631100000000, 0.0010717000000000, 0.0015905800000000 ] - [ -0.0000102500000000, 0.0003820200000000, -0.0002687600000000 ] - [ 0.0007489600000000, -0.0000992600000000, -0.0001119900000000 ] - [ 0.0003696100000000, 0.0003312500000000, -0.0005728500000000 ] - [ 0.0003335200000000, -0.0008586000000000, -0.0003137900000000 ] - [ 0.0009601000000000, 0.0010208000000000, -0.0000386500000000 ] - [ 0.0009928000000000, 0.0021322100000000, 0.0017068500000000 ] - [ 0.0000820200000000, -0.0002443500000000, -0.0009289700000000 ] - [ 0.0003632900000000, -0.0006848000000000, -0.0011384300000000 ] - [ -0.0002066900000000, 0.0000264800000000, -0.0007399400000000 ] - [ -0.0021214000000000, -0.0014031200000000, 0.0037055700000000 ] - [ 0.0003512200000000, 0.0003356400000000, -0.0004087600000000 ] - [ -0.0009928000000000, -0.0021322100000000, 0.0017068500000000 ] - [ -0.0000820200000000, 0.0002443500000000, -0.0009289700000000 ] - [ 0.0000524000000000, 0.0000804500000000, -0.0002076000000000 ] - [ 0.0001600700000000, 0.0000972000000000, -0.0006205000000000 ] - [ -0.0000279400000000, -0.0002048900000000, -0.0001469000000000 ] - [ 0.0002111300000000, -0.0000434600000000, -0.0006846600000000 ] - [ 0.0001602100000000, -0.0001340800000000, 0.0005071700000000 ] - [ 0.0000576300000000, -0.0003583300000000, -0.0000608200000000 ] - [ 0.0021214000000000, 0.0014031200000000, 0.0037055700000000 ] - [ -0.0003512200000000, -0.0003356400000000, -0.0004087600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001487500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002027900000000 ] - [ 0.0000962400000000, 0.0003551800000000, 0.0000041400000000 ] - [ 0.0000341800000000, 0.0001460400000000, 0.0002960700000000 ] - [ 0.0001062800000000, 0.0000488200000000, -0.0000285000000000 ] - [ -0.0010791100000000, 0.0009420100000000, -0.0012125200000000 ] - [ -0.0000524000000000, -0.0000804500000000, -0.0002076000000000 ] - [ -0.0001600700000000, -0.0000972000000000, -0.0006205000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001124200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000375000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001536300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000831000000000 ] - [ -0.0000962400000000, -0.0003551800000000, 0.0000041400000000 ] - [ -0.0000341800000000, -0.0001460400000000, 0.0002960700000000 ] - [ -0.0003632900000000, 0.0006848000000000, -0.0011384300000000 ] - [ 0.0002066900000000, -0.0000264800000000, -0.0007399400000000 ] - [ 0.0000279400000000, 0.0002048900000000, -0.0001469000000000 ] - [ -0.0002111300000000, 0.0000434600000000, -0.0006846600000000 ] - [ -0.0001602100000000, 0.0001340800000000, 0.0005071700000000 ] - [ -0.0000576300000000, 0.0003583300000000, -0.0000608200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001317300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000099100000000 ] - [ -0.0001062800000000, -0.0000488200000000, -0.0000285000000000 ] - [ 0.0010791100000000, -0.0009420100000000, -0.0012125200000000 ] - [ -0.0000904900000000, 0.0011283600000000, 0.0013698900000000 ] - [ 0.0011956800000000, -0.0001431100000000, 0.0019493600000000 ] - [ 0.0001774900000000, 0.0000323400000000, -0.0026276600000000 ] - [ -0.0005053400000000, 0.0004962100000000, 0.0017496100000000 ] - [ -0.0005178900000000, 0.0000403400000000, -0.0006385300000000 ] - [ -0.0000646500000000, 0.0006046600000000, -0.0004382300000000 ] - [ -0.0003754300000000, -0.0005717000000000, -0.0012711000000000 ] - [ -0.0002663200000000, -0.0002876600000000, -0.0001937300000000 ] - [ 0.0005178900000000, -0.0000403400000000, -0.0006385300000000 ] - [ 0.0000646500000000, -0.0006046600000000, -0.0004382300000000 ] - [ 0.0000904900000000, -0.0011283600000000, 0.0013698900000000 ] - [ -0.0011956800000000, 0.0001431100000000, 0.0019493600000000 ] - [ -0.0001774900000000, -0.0000323400000000, -0.0026276600000000 ] - [ 0.0005053400000000, -0.0004962100000000, 0.0017496100000000 ] - [ 0.0003754300000000, 0.0005717000000000, -0.0012711000000000 ] - [ 0.0002663200000000, 0.0002876600000000, -0.0001937300000000 ] - [ -0.0000979900000000, -0.0003045200000000, -0.0006605800000000 ] - [ 0.0000010000000000, -0.0001503000000000, 0.0000576000000000 ] - [ -0.0006512500000000, 0.0018735000000000, -0.0031237400000000 ] - [ -0.0001486700000000, 0.0002631800000000, 0.0013542500000000 ] - [ -0.0000416400000000, -0.0005054500000000, -0.0006529200000000 ] - [ 0.0001119000000000, -0.0003388800000000, -0.0001543600000000 ] - [ 0.0000979900000000, 0.0003045200000000, -0.0006605800000000 ] - [ -0.0000010000000000, 0.0001503000000000, 0.0000576000000000 ] - [ -0.0001290000000000, -0.0004301400000000, -0.0002395900000000 ] - [ -0.0002147300000000, -0.0003138000000000, 0.0003247500000000 ] - [ 0.0002200800000000, 0.0004172900000000, 0.0000826200000000 ] - [ 0.0001842500000000, 0.0002887900000000, -0.0000690600000000 ] - [ 0.0000561500000000, -0.0002845400000000, -0.0000810000000000 ] - [ 0.0000456300000000, -0.0001440100000000, -0.0004430100000000 ] - [ 0.0001290000000000, 0.0004301400000000, -0.0002395900000000 ] - [ 0.0002147300000000, 0.0003138000000000, 0.0003247500000000 ] - [ -0.0005098000000000, -0.0008459500000000, 0.0014673100000000 ] - [ 0.0022964400000000, 0.0011612800000000, 0.0001007500000000 ] - [ 0.0002067100000000, -0.0008128100000000, -0.0015960800000000 ] - [ -0.0003043500000000, -0.0004112700000000, 0.0013447300000000 ] - [ -0.0001714000000000, 0.0002377000000000, -0.0000201200000000 ] - [ -0.0001983700000000, 0.0004512600000000, 0.0002759400000000 ] - [ 0.0002348600000000, 0.0014919700000000, -0.0041490200000000 ] - [ 0.0004440300000000, 0.0008473700000000, 0.0015328700000000 ] - [ 0.0006512500000000, -0.0018735000000000, -0.0031237400000000 ] - [ 0.0001486700000000, -0.0002631800000000, 0.0013542500000000 ] - [ -0.0000561500000000, 0.0002845400000000, -0.0000810000000000 ] - [ -0.0000456300000000, 0.0001440100000000, -0.0004430100000000 ] - [ 0.0000801100000000, -0.0003816800000000, -0.0005633800000000 ] - [ 0.0002405600000000, -0.0003495500000000, 0.0002099300000000 ] - [ 0.0001714000000000, -0.0002377000000000, -0.0000201200000000 ] - [ 0.0001983700000000, -0.0004512600000000, 0.0002759400000000 ] - [ 0.0001144400000000, 0.0004178300000000, -0.0007157600000000 ] - [ 0.0000016500000000, 0.0004206900000000, -0.0001388600000000 ] - [ -0.0002348600000000, -0.0014919700000000, -0.0041490200000000 ] - [ -0.0004440300000000, -0.0008473700000000, 0.0015328700000000 ] - [ -0.0000801100000000, 0.0003816800000000, -0.0005633800000000 ] - [ -0.0002405600000000, 0.0003495500000000, 0.0002099300000000 ] - [ -0.0001144400000000, -0.0004178300000000, -0.0007157600000000 ] - [ -0.0000016500000000, -0.0004206900000000, -0.0001388600000000 ] - [ -0.0002067100000000, 0.0008128100000000, -0.0015960800000000 ] - [ 0.0003043500000000, 0.0004112700000000, 0.0013447300000000 ] - [ 0.0005098000000000, 0.0008459500000000, 0.0014673100000000 ] - [ -0.0022964400000000, -0.0011612800000000, 0.0001007500000000 ] - [ -0.0002200800000000, -0.0004172900000000, 0.0000826200000000 ] - [ -0.0001842500000000, -0.0002887900000000, -0.0000690600000000 ] - [ 0.0000416400000000, 0.0005054500000000, -0.0006529200000000 ] - [ -0.0001119000000000, 0.0003388800000000, -0.0001543600000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004005900000000, 0.0001837500000000, 0.0003292500000000 ] - [ 0.0004747800000000, 0.0001520600000000, 0.0003010100000000 ] - [ -0.0005046000000000, 0.0001823200000000, 0.0002815400000000 ] - [ -0.0005056200000000, 0.0001815300000000, 0.0003472000000000 ] - [ 0.0000413200000000, 0.0007467200000000, 0.0010556500000000 ] - [ 0.0002003100000000, 0.0004350600000000, -0.0002325100000000 ] - [ -0.0002224700000000, 0.0004352100000000, -0.0003809000000000 ] - [ -0.0002871500000000, 0.0004204000000000, -0.0003512900000000 ] - [ 0.0010168400000000, 0.0018791800000000, -0.0003231200000000 ] - [ -0.0000342500000000, 0.0000304500000000, 0.0005901000000000 ] - [ 0.0000206900000000, 0.0001103700000000, -0.0005123200000000 ] - [ 0.0000025300000000, -0.0000027500000000, -0.0006148100000000 ] - [ 0.0027215700000000, 0.0027919400000000, -0.0006382300000000 ] - [ -0.0005250500000000, 0.0002157800000000, -0.0003594400000000 ] - [ -0.0000403700000000, 0.0000175600000000, 0.0004648700000000 ] - [ -0.0001210100000000, 0.0003843500000000, 0.0010337200000000 ] - [ 0.0002611100000000, 0.0004694700000000, -0.0003631800000000 ] - [ 0.0002303500000000, 0.0004588300000000, -0.0003603100000000 ] - [ 0.0006185600000000, -0.0002423300000000, -0.0003087500000000 ] - [ 0.0005303500000000, -0.0001910300000000, -0.0003224700000000 ] - [ -0.0005152900000000, -0.0002514000000000, -0.0002509500000000 ] - [ -0.0004987200000000, -0.0002341800000000, -0.0003718600000000 ] - [ -0.0000644500000000, -0.0004704100000000, 0.0003610100000000 ] - [ -0.0001101000000000, -0.0004682200000000, 0.0003571500000000 ] - [ -0.0002226300000000, -0.0009233800000000, -0.0003748200000000 ] - [ -0.0002777600000000, -0.0004775600000000, -0.0003648000000000 ] - [ 0.0001440000000000, -0.0017024500000000, 0.0003596000000000 ] - [ 0.0001811100000000, -0.0004840400000000, 0.0003437000000000 ] - [ 0.0002367100000000, -0.0004871900000000, -0.0003783400000000 ] - [ 0.0003944700000000, -0.0005638500000000, -0.0003533100000000 ] - [ -0.0002789100000000, -0.0005650300000000, -0.0001579500000000 ] - [ -0.0004735300000000, -0.0001777000000000, 0.0004079200000000 ] - [ -0.0000169200000000, -0.0000214000000000, -0.0005766900000000 ] - [ 0.0000213600000000, 0.0000560100000000, -0.0006376800000000 ] - [ 0.0003242700000000, 0.0004776500000000, 0.0003368900000000 ] - [ -0.0001511500000000, 0.0004837100000000, 0.0003596200000000 ] - [ 0.0005982800000000, 0.0002593000000000, -0.0001939200000000 ] - [ 0.0006697200000000, 0.0002034400000000, -0.0004293500000000 ] - [ 0.0005273800000000, -0.0001540100000000, 0.0002595000000000 ] - [ 0.0002456500000000, -0.0020573100000000, 0.0028421100000000 ] - [ -0.0445261100000000, -0.0132070400000000, 0.0039420200000000 ] - [ 0.0000774000000000, 0.0002749700000000, -0.0001760300000000 ] - [ -0.0000708400000000, 0.0002022000000000, -0.0002727600000000 ] - [ -0.0000709900000000, 0.0003996200000000, -0.0000363100000000 ] - [ -0.0006377300000000, -0.0153611500000000, -0.0105892000000000 ] - [ -0.0001718000000000, 0.0001010100000000, 0.0004731600000000 ] - [ -0.0000371900000000, -0.0002132400000000, -0.0001702100000000 ] - [ -0.0000815000000000, -0.0002434400000000, -0.0001941500000000 ] - [ 0.0000984200000000, 0.0000821000000000, -0.0004191100000000 ] - [ 0.0001006900000000, 0.0001026400000000, -0.0004249100000000 ] - [ -0.0001649200000000, -0.0002442900000000, -0.0004523200000000 ] - [ 0.0002167100000000, -0.0001089500000000, -0.0005318400000000 ] - [ 0.0001026000000000, -0.0002019100000000, 0.0002412200000000 ] - [ 0.0000995400000000, -0.0002494800000000, 0.0001779900000000 ] - [ 0.0001628100000000, -0.0000464800000000, 0.0004461400000000 ] - [ 0.0001032500000000, -0.0001072500000000, 0.0004201400000000 ] - [ 0.0001772200000000, -0.0005332900000000, -0.0000152800000000 ] - [ 0.0000164600000000, -0.0000295400000000, -0.0000928800000000 ] - [ 0.0000874900000000, 0.0002443000000000, 0.0001856100000000 ] - [ 0.0000991200000000, 0.0002403200000000, 0.0001897800000000 ] - [ 0.0000864300000000, 0.0001171400000000, 0.0003992800000000 ] - [ 0.0006139800000000, -0.0001016500000000, 0.0011899400000000 ] - [ 0.0001215300000000, -0.0000923400000000, -0.0002816400000000 ] - [ -0.0000902600000000, -0.0001081200000000, -0.0004139200000000 ] - [ 0.0000183000000000, -0.0000496100000000, 0.0000558200000000 ] - [ 0.0000167900000000, -0.0002195700000000, 0.0000704100000000 ] - [ 0.0000092900000000, -0.0000100300000000, -0.0000541700000000 ] - [ 0.0000507100000000, -0.0002814000000000, -0.0001350800000000 ] - [ -0.0000395400000000, -0.0003450800000000, 0.0000998100000000 ] - [ -0.0002159200000000, -0.0000761700000000, 0.0001588600000000 ] - [ 0.0000657100000000, -0.0003096200000000, -0.0001114400000000 ] - [ 0.0000656300000000, -0.0002735000000000, -0.0002204700000000 ] - [ -0.0000704800000000, 0.0001105900000000, -0.0003903900000000 ] - [ -0.0000838300000000, 0.0001071000000000, -0.0004130200000000 ] - [ -0.0001134400000000, 0.0001857500000000, 0.0002896900000000 ] - [ -0.0000891700000000, 0.0002470900000000, 0.0001737600000000 ] - [ -0.0000189400000000, -0.0002471500000000, 0.0000830000000000 ] - [ -0.0000035700000000, -0.0000325100000000, 0.0000736900000000 ] - [ -0.0001209000000000, -0.0001031200000000, 0.0004266000000000 ] - [ -0.0002291600000000, -0.0001312100000000, 0.0004919700000000 ] - [ 0.0002635600000000, 0.0003880500000000, 0.0007132200000000 ] - [ -0.0001485100000000, 0.0004420900000000, 0.0000677100000000 ] - [ 0.0278320100000000, 0.0255829700000000, 0.0063279200000000 ] - [ -0.0002290000000000, 0.0003401800000000, 0.0006173400000000 ] - [ -0.0003430900000000, 0.0003674200000000, -0.0006367100000000 ] - [ -0.0003479000000000, 0.0003797100000000, -0.0006283900000000 ] - [ -0.0006062600000000, -0.0003970500000000, -0.0007256900000000 ] - [ -0.0003478000000000, -0.0003697600000000, -0.0006169500000000 ] - [ 0.0004585100000000, -0.0002565600000000, -0.0003867200000000 ] - [ 0.0005323400000000, -0.0006185700000000, -0.0003328900000000 ] - [ -0.0002602500000000, -0.0003140800000000, 0.0005813300000000 ] - [ -0.0001746800000000, -0.0002913700000000, 0.0006460400000000 ] - [ 0.0002047100000000, -0.0004322300000000, 0.0005978400000000 ] - [ 0.0002913500000000, -0.0003668900000000, 0.0006367700000000 ] - [ 0.0003580300000000, 0.0005336800000000, -0.0007307200000000 ] - [ 0.0003171300000000, 0.0003814700000000, -0.0006059400000000 ] - [ -0.0000912400000000, -0.0002065200000000, -0.0003172700000000 ] - [ -0.0000779700000000, -0.0002171000000000, -0.0002620000000000 ] - [ -0.0016317200000000, -0.0001826500000000, -0.0005155000000000 ] - [ 0.0000493200000000, -0.0002419300000000, 0.0002921600000000 ] - [ 0.0003256600000000, -0.0006579500000000, -0.0004780300000000 ] - [ 0.0000515600000000, -0.0003610900000000, -0.0003237400000000 ] - [ 0.0004233800000000, 0.0002016400000000, -0.0005704300000000 ] - [ 0.0000053000000000, 0.0001864700000000, -0.0001628000000000 ] - [ -0.0002255900000000, -0.0001048100000000, 0.0001440600000000 ] - [ -0.0001755500000000, -0.0003316900000000, 0.0000823200000000 ] - [ 0.0001529600000000, 0.0003475900000000, -0.0001293400000000 ] - [ -0.0001153300000000, 0.0005745500000000, 0.0001345500000000 ] - [ 0.0000511300000000, -0.0001981100000000, -0.0002793900000000 ] - [ 0.0000469600000000, -0.0001951500000000, -0.0002676800000000 ] - [ 0.0001954200000000, 0.0005312200000000, 0.0000715300000000 ] - [ 0.0001853400000000, 0.0003831400000000, 0.0000922600000000 ] - [ 0.0000222200000000, -0.0004279500000000, 0.0004303300000000 ] - [ -0.0000889700000000, -0.0005118600000000, 0.0003277000000000 ] - [ 0.0003013600000000, -0.0003271800000000, 0.0002648300000000 ] - [ 0.0000193800000000, -0.0003721000000000, 0.0004881400000000 ] - [ -0.0001888200000000, 0.0003948400000000, 0.0001016900000000 ] - [ -0.0001823800000000, 0.0005012500000000, 0.0000775400000000 ] - [ -0.0000354600000000, 0.0000249600000000, 0.0004411100000000 ] - [ 0.0000423300000000, 0.0002094500000000, 0.0002636500000000 ] - [ 0.0002392300000000, 0.0001454900000000, 0.0001072900000000 ] - [ -0.0000154600000000, 0.0002137100000000, 0.0002838100000000 ] - [ -0.0000517100000000, 0.0002102300000000, -0.0002845400000000 ] - [ -0.0004862300000000, -0.0000524600000000, -0.0001302800000000 ] - [ 0.0000188100000000, -0.0000054600000000, -0.0001544900000000 ] - [ 0.0001549800000000, -0.0003351800000000, -0.0000599200000000 ] - [ 0.0001671600000000, -0.0003321400000000, 0.0001271400000000 ] - [ 0.0001170300000000, -0.0001154800000000, -0.0000437500000000 ] - [ 0.0001216600000000, 0.0005311100000000, -0.0004615800000000 ] - [ 0.0000728200000000, 0.0004333700000000, -0.0003961500000000 ] - [ 0.0012267100000000, 0.0014617200000000, -0.0008899100000000 ] - [ 0.0001048800000000, -0.0003994500000000, 0.0001370600000000 ] - [ -0.0007387100000000, 0.0006600700000000, -0.0004431000000000 ] - [ -0.0002136000000000, 0.0003635400000000, -0.0000289900000000 ] - [ -0.0001007200000000, -0.0004420600000000, -0.0004499500000000 ] - [ -0.0001067400000000, -0.0004203100000000, -0.0004116800000000 ] - [ -0.0001869500000000, 0.0004603800000000, 0.0005697700000000 ] - [ -0.0000038400000000, 0.0003167000000000, 0.0003035700000000 ] - [ 0.0000174000000000, 0.0003960900000000, 0.0003744400000000 ] - [ 0.0128730200000000, 0.0015604500000000, 0.0019962800000000 ] - [ -0.0001958400000000, -0.0003462200000000, -0.0001096000000000 ] - [ -0.0002686100000000, -0.0001475000000000, -0.0000042000000000 ] - [ -0.0001099500000000, 0.0004347000000000, -0.0004177000000000 ] - [ -0.0000605700000000, 0.0004320700000000, -0.0004110100000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006130800000000, 0.0001733200000000, 0.0002994100000000 ] - [ 0.0005397500000000, 0.0002047900000000, 0.0003267100000000 ] - [ -0.0005110100000000, 0.0001751700000000, 0.0003466400000000 ] - [ -0.0005105900000000, 0.0001755200000000, 0.0002811700000000 ] - [ 0.0003695500000000, 0.0002031300000000, -0.0003307300000000 ] - [ 0.0002061600000000, 0.0005146400000000, 0.0009548900000000 ] - [ -0.0001789600000000, 0.0005130800000000, -0.0003431700000000 ] - [ -0.0001138800000000, 0.0005271900000000, -0.0003741200000000 ] - [ -0.0010196900000000, -0.0018594000000000, 0.0014894800000000 ] - [ 0.0000332700000000, -0.0000304700000000, 0.0005856600000000 ] - [ -0.0000197500000000, -0.0001139600000000, -0.0006646700000000 ] - [ -0.0000020500000000, 0.0000024200000000, -0.0005613300000000 ] - [ -0.0037957800000000, -0.0024810400000000, 0.0000313000000000 ] - [ -0.0004892000000000, 0.0001415000000000, -0.0002691000000000 ] - [ 0.0000394600000000, -0.0000172900000000, 0.0007112100000000 ] - [ 0.0001140400000000, -0.0003822900000000, 0.0001444500000000 ] - [ 0.0001396800000000, 0.0004781900000000, -0.0003619300000000 ] - [ 0.0001707800000000, 0.0004891100000000, -0.0003644600000000 ] - [ 0.0003972100000000, -0.0001145600000000, -0.0003195600000000 ] - [ 0.0004849300000000, -0.0001661500000000, -0.0003060900000000 ] - [ -0.0004986500000000, -0.0001054000000000, -0.0003770700000000 ] - [ -0.0005151400000000, -0.0001237000000000, -0.0002567200000000 ] - [ -0.0003371600000000, -0.0004768000000000, 0.0003630500000000 ] - [ -0.0002915200000000, -0.0004791700000000, 0.0003682800000000 ] - [ -0.0001729800000000, -0.0000309800000000, -0.0003532500000000 ] - [ -0.0001232900000000, -0.0004703900000000, -0.0003598800000000 ] - [ 0.0002678400000000, 0.0007498900000000, 0.0003660600000000 ] - [ 0.0002205900000000, -0.0004642200000000, 0.0003804900000000 ] - [ 0.0001640300000000, -0.0004616300000000, -0.0003471300000000 ] - [ 0.0000052800000000, -0.0003858800000000, -0.0003706300000000 ] - [ -0.0007335700000000, 0.0002017900000000, 0.0007801700000000 ] - [ -0.0005429400000000, -0.0001797700000000, 0.0002206600000000 ] - [ 0.0000179700000000, 0.0000202600000000, -0.0006001300000000 ] - [ -0.0000206000000000, -0.0000573600000000, -0.0005376200000000 ] - [ -0.0007261700000000, 0.0004728200000000, 0.0003882000000000 ] - [ -0.0002502800000000, 0.0004647400000000, 0.0003652300000000 ] - [ 0.0004156900000000, 0.0000971700000000, -0.0004376900000000 ] - [ 0.0003455700000000, 0.0001539100000000, -0.0001960400000000 ] - [ 0.0004862900000000, -0.0002039800000000, 0.0003707600000000 ] - [ 0.0007470500000000, 0.0016958700000000, -0.0022055300000000 ] - [ 0.0446284000000000, 0.0116770600000000, -0.0063369100000000 ] - [ 0.0000911000000000, 0.0002219200000000, -0.0001942900000000 ] - [ -0.0000978800000000, 0.0002952800000000, -0.0000974700000000 ] - [ -0.0000980300000000, 0.0001004000000000, -0.0003306700000000 ] - [ 0.0002374500000000, 0.0156651800000000, 0.0111462500000000 ] - [ -0.0000257400000000, 0.0001158500000000, 0.0003585500000000 ] - [ -0.0001317300000000, -0.0002833700000000, -0.0002001000000000 ] - [ -0.0000873000000000, -0.0002545100000000, -0.0001752100000000 ] - [ 0.0000998300000000, 0.0001340500000000, -0.0004144800000000 ] - [ 0.0000977700000000, 0.0001135000000000, -0.0004089300000000 ] - [ 0.0003669500000000, 0.0000276200000000, -0.0003844700000000 ] - [ -0.0000190700000000, -0.0001077800000000, -0.0003009200000000 ] - [ 0.0000658500000000, -0.0002971900000000, 0.0001268000000000 ] - [ 0.0000693900000000, -0.0002489800000000, 0.0001916700000000 ] - [ 0.0000345000000000, -0.0001699200000000, 0.0003865200000000 ] - [ 0.0000941600000000, -0.0001092800000000, 0.0004126900000000 ] - [ -0.0001781800000000, 0.0005457900000000, -0.0001317500000000 ] - [ -0.0000156400000000, 0.0000259500000000, -0.0000539100000000 ] - [ 0.0000813000000000, 0.0002536600000000, 0.0001837400000000 ] - [ 0.0000695900000000, 0.0002568700000000, 0.0001804300000000 ] - [ 0.0001115100000000, 0.0000987800000000, 0.0004338900000000 ] - [ -0.0004115600000000, 0.0003146600000000, -0.0003468200000000 ] - [ -0.0003214500000000, -0.0001250000000000, -0.0005520300000000 ] - [ -0.0001063600000000, -0.0001091600000000, -0.0004182200000000 ] - [ -0.0000192200000000, 0.0000529600000000, 0.0000911200000000 ] - [ -0.0000164400000000, 0.0002147100000000, 0.0000764200000000 ] - [ -0.0000096000000000, 0.0000067100000000, -0.0000928800000000 ] - [ -0.0000487500000000, 0.0002927200000000, -0.0000109200000000 ] - [ -0.0001299300000000, -0.0001535000000000, 0.0002696200000000 ] - [ 0.0000490900000000, -0.0004227800000000, 0.0002115000000000 ] - [ 0.0001026500000000, -0.0001890700000000, -0.0002562400000000 ] - [ 0.0001025100000000, -0.0002252600000000, -0.0001498700000000 ] - [ -0.0001277900000000, 0.0001056100000000, -0.0004436900000000 ] - [ -0.0001141100000000, 0.0001091500000000, -0.0004204300000000 ] - [ -0.0000550300000000, 0.0003131400000000, 0.0000792900000000 ] - [ -0.0000795200000000, 0.0002510500000000, 0.0001954100000000 ] - [ 0.0000188400000000, 0.0002523900000000, 0.0000633400000000 ] - [ 0.0000032400000000, 0.0000310200000000, 0.0000730700000000 ] - [ -0.0000770700000000, -0.0001132800000000, 0.0004063900000000 ] - [ 0.0000295800000000, -0.0000859000000000, 0.0003419300000000 ] - [ 0.0003422600000000, 0.0003516900000000, 0.0005455100000000 ] - [ 0.0007523600000000, 0.0002981300000000, 0.0011820300000000 ] - [ -0.0280717200000000, -0.0228529000000000, -0.0027790600000000 ] - [ -0.0003775400000000, 0.0003987100000000, 0.0006424200000000 ] - [ -0.0002637000000000, 0.0003690800000000, -0.0006206100000000 ] - [ -0.0002585400000000, 0.0003584500000000, -0.0006299800000000 ] - [ 0.0000019700000000, -0.0003399700000000, -0.0005313000000000 ] - [ -0.0002609800000000, -0.0003647500000000, -0.0006425300000000 ] - [ 0.0001452700000000, -0.0004781500000000, -0.0008722000000000 ] - [ 0.0000708800000000, -0.0001190800000000, -0.0009275300000000 ] - [ -0.0003464300000000, -0.0004241100000000, 0.0006763600000000 ] - [ -0.0004303400000000, -0.0004456700000000, 0.0006121300000000 ] - [ 0.0004022600000000, -0.0003075800000000, 0.0006613000000000 ] - [ 0.0003157500000000, -0.0003705200000000, 0.0006215600000000 ] - [ 0.0002488800000000, 0.0002031400000000, -0.0005273000000000 ] - [ 0.0002893600000000, 0.0003559300000000, -0.0006511400000000 ] - [ -0.0000075300000000, -0.0002389100000000, -0.0002414900000000 ] - [ -0.0000208700000000, -0.0002286400000000, -0.0002976900000000 ] - [ 0.0017123900000000, -0.0002628400000000, 0.0010630700000000 ] - [ 0.0000503600000000, -0.0002042100000000, 0.0002683200000000 ] - [ -0.0002454000000000, -0.0001795800000000, -0.0003543000000000 ] - [ 0.0000336800000000, -0.0004801700000000, -0.0005101700000000 ] - [ -0.0003278500000000, 0.0002502300000000, 0.0000189900000000 ] - [ 0.0000926600000000, 0.0002596200000000, -0.0003971200000000 ] - [ -0.0001316900000000, -0.0006081600000000, 0.0000281900000000 ] - [ -0.0001841600000000, -0.0003833900000000, 0.0000901900000000 ] - [ 0.0002063400000000, 0.0003655300000000, -0.0000421900000000 ] - [ 0.0004767500000000, 0.0001395700000000, -0.0003114000000000 ] - [ 0.0000469800000000, -0.0002476100000000, -0.0002799500000000 ] - [ 0.0000501000000000, -0.0002499700000000, -0.0002908700000000 ] - [ 0.0001659800000000, 0.0001925500000000, 0.0001017800000000 ] - [ 0.0001739700000000, 0.0003318300000000, 0.0000802000000000 ] - [ 0.0000638900000000, -0.0004126900000000, 0.0004029800000000 ] - [ 0.0001757500000000, -0.0003303400000000, 0.0005046400000000 ] - [ -0.0003869100000000, -0.0005083500000000, 0.0005619900000000 ] - [ -0.0001046500000000, -0.0004667500000000, 0.0003454900000000 ] - [ -0.0001709300000000, 0.0003218400000000, 0.0000701200000000 ] - [ -0.0001772300000000, 0.0002117300000000, 0.0000946000000000 ] - [ 0.0001349300000000, 0.0004201800000000, 0.0001192600000000 ] - [ 0.0000569600000000, 0.0002363300000000, 0.0002958600000000 ] - [ -0.0003353500000000, 0.0003025400000000, 0.0004522700000000 ] - [ -0.0000831200000000, 0.0002324200000000, 0.0002761800000000 ] - [ -0.0000466800000000, 0.0002361300000000, -0.0002733900000000 ] - [ 0.0003927900000000, 0.0005041500000000, -0.0004331700000000 ] - [ 0.0003400700000000, -0.0007158500000000, -0.0000175400000000 ] - [ 0.0002051100000000, -0.0003839400000000, -0.0001122800000000 ] - [ 0.0001941400000000, -0.0003835900000000, 0.0000453500000000 ] - [ 0.0002440100000000, -0.0006057400000000, 0.0002176600000000 ] - [ -0.0000388100000000, 0.0003070400000000, -0.0003728100000000 ] - [ 0.0000123300000000, 0.0004073300000000, -0.0004361400000000 ] - [ -0.0013079900000000, -0.0019096900000000, 0.0014675900000000 ] - [ -0.0002018600000000, -0.0000472900000000, 0.0004254100000000 ] - [ 0.0003858600000000, 0.0000464600000000, 0.0002746800000000 ] - [ -0.0001469400000000, 0.0003518400000000, -0.0001436400000000 ] - [ 0.0000152700000000, -0.0003961800000000, -0.0003812400000000 ] - [ 0.0000210000000000, -0.0004201500000000, -0.0004231100000000 ] - [ 0.0002733000000000, 0.0003784500000000, 0.0002644500000000 ] - [ 0.0000904000000000, 0.0005221100000000, 0.0005274000000000 ] - [ -0.0001033200000000, 0.0004443100000000, 0.0004588100000000 ] - [ -0.0130039900000000, -0.0007336000000000, -0.0011730500000000 ] - [ -0.0001641400000000, -0.0003717600000000, -0.0000627300000000 ] - [ -0.0000926900000000, -0.0005713300000000, -0.0001687200000000 ] - [ 0.0000243300000000, 0.0004065200000000, -0.0004154900000000 ] - [ -0.0000253000000000, 0.0004084800000000, -0.0004220800000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006505600000000, 0.0006303700000000, 0.0000044100000000 ] - [ 0.0005652400000000, 0.0004468300000000, 0.0005548500000000 ] - [ -0.0005016200000000, 0.0002568900000000, 0.0003644100000000 ] - [ -0.0003116800000000, 0.0005809200000000, 0.0002994400000000 ] - [ 0.0009204800000000, -0.0009631000000000, 0.0008688100000000 ] - [ -0.0008101400000000, -0.0002474100000000, 0.0024562900000000 ] - [ -0.0001911500000000, 0.0007295300000000, -0.0002600100000000 ] - [ -0.0001952500000000, 0.0010262000000000, -0.0005126000000000 ] - [ 0.0017703300000000, -0.0005130500000000, -0.0013088000000000 ] - [ 0.0001513200000000, -0.0000999400000000, 0.0010840500000000 ] - [ 0.0001460100000000, 0.0003992400000000, -0.0007046500000000 ] - [ 0.0000227300000000, 0.0001030100000000, -0.0004775000000000 ] - [ 0.0019935100000000, -0.0005737100000000, -0.0017890000000000 ] - [ -0.0004762200000000, 0.0000118700000000, 0.0000967100000000 ] - [ -0.0001710700000000, -0.0005897000000000, 0.0008111600000000 ] - [ 0.0020977500000000, 0.0005053600000000, 0.0015278600000000 ] - [ 0.0001515300000000, 0.0007447000000000, -0.0004342400000000 ] - [ 0.0001990500000000, 0.0006043500000000, -0.0003059800000000 ] - [ 0.0003371700000000, 0.0000883800000000, -0.0004447500000000 ] - [ 0.0004944200000000, -0.0001050400000000, -0.0001944100000000 ] - [ -0.0005771300000000, -0.0000332700000000, -0.0005047900000000 ] - [ -0.0006981200000000, 0.0002019800000000, -0.0000910400000000 ] - [ -0.0002148300000000, -0.0005803700000000, 0.0002835600000000 ] - [ -0.0001813400000000, -0.0004254000000000, 0.0004782900000000 ] - [ 0.0000729500000000, 0.0019697600000000, 0.0001310100000000 ] - [ -0.0001644500000000, -0.0004828400000000, -0.0002962700000000 ] - [ -0.0014965500000000, 0.0027892500000000, -0.0009155000000000 ] - [ 0.0001753500000000, -0.0005167500000000, 0.0007397800000000 ] - [ 0.0001067200000000, -0.0003502700000000, -0.0001899800000000 ] - [ 0.0000767600000000, -0.0003970300000000, -0.0005374200000000 ] - [ -0.0019306600000000, 0.0000767300000000, 0.0003671800000000 ] - [ -0.0004798700000000, -0.0003649400000000, 0.0004053900000000 ] - [ 0.0000883300000000, 0.0002678200000000, -0.0004807700000000 ] - [ 0.0000080100000000, 0.0001703300000000, -0.0006915800000000 ] - [ -0.0002365100000000, 0.0001029100000000, 0.0001024000000000 ] - [ -0.0002476500000000, 0.0003611500000000, 0.0005751000000000 ] - [ 0.0006818800000000, 0.0000661800000000, -0.0001960500000000 ] - [ 0.0003883400000000, -0.0001150000000000, -0.0003678100000000 ] - [ 0.0003485700000000, -0.0000049300000000, 0.0012278500000000 ] - [ -0.0008315900000000, -0.0003325000000000, -0.0039277200000000 ] - [ -0.0121720000000000, -0.1685669600000000, -0.1091905900000000 ] - [ 0.0001100100000000, 0.0004268400000000, 0.0002307000000000 ] - [ -0.0002336700000000, 0.0000537900000000, -0.0002583900000000 ] - [ -0.0000366000000000, 0.0000543300000000, -0.0003090100000000 ] - [ -0.0053680000000000, -0.0115617300000000, -0.0033384000000000 ] - [ -0.0002385200000000, -0.0001078300000000, 0.0009023600000000 ] - [ -0.0000483600000000, -0.0001252500000000, -0.0003808600000000 ] - [ -0.0000778600000000, -0.0003478300000000, -0.0000396100000000 ] - [ 0.0000263900000000, 0.0002852500000000, -0.0003446100000000 ] - [ 0.0000338800000000, 0.0001565100000000, -0.0002828600000000 ] - [ 0.0004074000000000, 0.0001141800000000, -0.0001877800000000 ] - [ 0.0001571600000000, -0.0001434100000000, -0.0005138000000000 ] - [ 0.0000357700000000, -0.0001767500000000, 0.0001861100000000 ] - [ 0.0000837800000000, -0.0002382000000000, 0.0002245600000000 ] - [ 0.0000933800000000, -0.0001064500000000, 0.0002846100000000 ] - [ 0.0002786700000000, -0.0000183200000000, 0.0007046900000000 ] - [ -0.0000609100000000, -0.0007424200000000, -0.0002627500000000 ] - [ -0.0000953000000000, 0.0000853900000000, 0.0000393100000000 ] - [ 0.0000788300000000, 0.0003024700000000, 0.0001767500000000 ] - [ 0.0000753800000000, 0.0004004900000000, 0.0000446500000000 ] - [ 0.0001169300000000, 0.0000428200000000, 0.0006825400000000 ] - [ -0.0000072600000000, 0.0000327400000000, 0.0001871000000000 ] - [ -0.0000700600000000, -0.0000683200000000, -0.0005698300000000 ] - [ -0.0000367300000000, -0.0001424600000000, -0.0002674100000000 ] - [ -0.0001104400000000, 0.0007492300000000, 0.0001104500000000 ] - [ -0.0000410700000000, 0.0004508300000000, 0.0000638000000000 ] - [ 0.0000224200000000, -0.0003210900000000, -0.0000157700000000 ] - [ -0.0004073200000000, -0.0002993700000000, -0.0000321500000000 ] - [ -0.0001800500000000, 0.0001449300000000, 0.0007028700000000 ] - [ 0.0000887900000000, -0.0003945100000000, -0.0005332400000000 ] - [ 0.0001077200000000, -0.0000423300000000, -0.0005578800000000 ] - [ 0.0001440400000000, -0.0000415700000000, 0.0001002900000000 ] - [ -0.0001028200000000, 0.0001411200000000, -0.0004222200000000 ] - [ -0.0000896600000000, 0.0001576100000000, -0.0003473100000000 ] - [ -0.0000193500000000, 0.0005998100000000, -0.0002945900000000 ] - [ -0.0000817200000000, 0.0003193900000000, 0.0001993900000000 ] - [ 0.0000696200000000, 0.0009970700000000, 0.0000290900000000 ] - [ 0.0000210500000000, 0.0002459500000000, 0.0001018900000000 ] - [ -0.0000696200000000, -0.0001412000000000, 0.0004321100000000 ] - [ -0.0000187200000000, 0.0003014800000000, 0.0006383400000000 ] - [ 0.0005133700000000, 0.0005545800000000, 0.0003619700000000 ] - [ 0.0004088300000000, 0.0006146800000000, 0.0008797300000000 ] - [ 0.0102411100000000, 0.1721010300000000, 0.1369134100000000 ] - [ -0.0003523200000000, 0.0005937100000000, -0.0001570600000000 ] - [ -0.0002922000000000, 0.0002878300000000, -0.0006350800000000 ] - [ -0.0003139800000000, 0.0001612600000000, -0.0006180000000000 ] - [ -0.0002019100000000, -0.0003642000000000, -0.0004202600000000 ] - [ -0.0003297400000000, -0.0003075500000000, -0.0008003500000000 ] - [ -0.0000297500000000, -0.0008139900000000, -0.0015593900000000 ] - [ 0.0000968300000000, 0.0003063800000000, 0.0000824400000000 ] - [ -0.0003209200000000, -0.0005593300000000, 0.0008648400000000 ] - [ -0.0004323700000000, -0.0011199500000000, 0.0001893900000000 ] - [ 0.0002578000000000, -0.0005160300000000, 0.0008880800000000 ] - [ 0.0001907700000000, -0.0004174500000000, 0.0003290700000000 ] - [ 0.0002997300000000, -0.0004442700000000, -0.0002101500000000 ] - [ 0.0003461800000000, 0.0002277100000000, -0.0008049400000000 ] - [ -0.0000369600000000, -0.0004289900000000, -0.0002143500000000 ] - [ -0.0000179800000000, -0.0003787500000000, -0.0003789500000000 ] - [ 0.0002395800000000, 0.0009762200000000, 0.0010951400000000 ] - [ 0.0000951800000000, -0.0000410800000000, -0.0001075900000000 ] - [ -0.0003397700000000, -0.0009887500000000, 0.0003459800000000 ] - [ 0.0000250700000000, -0.0007423600000000, -0.0008877500000000 ] - [ -0.0005787600000000, -0.0002390100000000, -0.0004046000000000 ] - [ 0.0000079800000000, 0.0002942000000000, -0.0002830400000000 ] - [ 0.0000847400000000, -0.0012093900000000, 0.0003158400000000 ] - [ -0.0001459400000000, -0.0005378200000000, -0.0000542700000000 ] - [ 0.0000462800000000, 0.0005812400000000, -0.0002614300000000 ] - [ 0.0007859500000000, 0.0008812400000000, 0.0000658900000000 ] - [ 0.0000807500000000, -0.0003772200000000, -0.0003918900000000 ] - [ 0.0001393600000000, -0.0005902000000000, -0.0002748300000000 ] - [ 0.0001411700000000, -0.0003974300000000, 0.0001720700000000 ] - [ 0.0001639900000000, 0.0001481700000000, 0.0000034000000000 ] - [ 0.0000902200000000, -0.0003118900000000, 0.0002540500000000 ] - [ -0.0002569900000000, -0.0004952700000000, 0.0006844200000000 ] - [ -0.0001453200000000, -0.0003624800000000, 0.0016476600000000 ] - [ -0.0001381600000000, -0.0008545400000000, -0.0003168600000000 ] - [ -0.0001262900000000, -0.0001897600000000, 0.0000790300000000 ] - [ -0.0001702900000000, -0.0000174600000000, 0.0000865900000000 ] - [ -0.0000032900000000, 0.0001962400000000, 0.0005622400000000 ] - [ -0.0001945900000000, -0.0001078400000000, -0.0001362300000000 ] - [ -0.0006778100000000, -0.0008480700000000, 0.0004660600000000 ] - [ -0.0001257000000000, 0.0002868700000000, 0.0000871400000000 ] - [ -0.0001032800000000, 0.0002060500000000, -0.0004818400000000 ] - [ -0.0002181700000000, 0.0000628700000000, 0.0000429100000000 ] - [ 0.0004401600000000, 0.0000582400000000, 0.0002270200000000 ] - [ 0.0002697800000000, -0.0004446400000000, -0.0002574500000000 ] - [ 0.0003968000000000, -0.0009610400000000, -0.0001343600000000 ] - [ 0.0002759800000000, -0.0007513800000000, 0.0002732100000000 ] - [ -0.0000924200000000, -0.0002164900000000, -0.0002418600000000 ] - [ 0.0000438100000000, 0.0002280200000000, -0.0004371700000000 ] - [ 0.0048141800000000, 0.0032376700000000, -0.0057761700000000 ] - [ -0.0004573100000000, 0.0007124000000000, -0.0003837300000000 ] - [ -0.0002777200000000, 0.0011211400000000, 0.0002091200000000 ] - [ 0.0001713100000000, 0.0004248100000000, -0.0004358400000000 ] - [ 0.0000002200000000, -0.0005934700000000, -0.0004469600000000 ] - [ -0.0000194000000000, -0.0004385400000000, -0.0003971900000000 ] - [ 0.0001572100000000, 0.0008677400000000, 0.0006313800000000 ] - [ -0.0000858900000000, 0.0006743400000000, 0.0003138300000000 ] - [ -0.0000433300000000, 0.0005551700000000, -0.0002519500000000 ] - [ 0.0014590100000000, 0.0028299500000000, -0.0144237400000000 ] - [ -0.0001792500000000, -0.0001369400000000, -0.0001465500000000 ] - [ 0.0003799300000000, -0.0003641200000000, -0.0002182200000000 ] - [ -0.0000385100000000, 0.0001679200000000, -0.0002806900000000 ] - [ -0.0000332800000000, 0.0002952500000000, -0.0004814100000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003653800000000, -0.0002696000000000, 0.0006194300000000 ] - [ 0.0004506400000000, -0.0000872000000000, 0.0000768200000000 ] - [ -0.0005138000000000, 0.0001006100000000, 0.0002652400000000 ] - [ -0.0007012500000000, -0.0002205500000000, 0.0003282100000000 ] - [ -0.0005086700000000, 0.0018925700000000, -0.0001181600000000 ] - [ 0.0011967100000000, 0.0011906200000000, -0.0017063400000000 ] - [ -0.0002104500000000, 0.0002213700000000, -0.0004622000000000 ] - [ -0.0002066000000000, -0.0000754400000000, -0.0002152300000000 ] - [ -0.0017576500000000, 0.0004970900000000, 0.0024621800000000 ] - [ -0.0001493600000000, 0.0001000300000000, 0.0000993500000000 ] - [ -0.0001438300000000, -0.0003949600000000, -0.0004756800000000 ] - [ -0.0000224900000000, -0.0001022700000000, -0.0006962000000000 ] - [ -0.0029957500000000, 0.0009392000000000, 0.0011296800000000 ] - [ -0.0005391500000000, 0.0003432300000000, -0.0007175100000000 ] - [ 0.0001683500000000, 0.0005837600000000, 0.0003693900000000 ] - [ -0.0020716600000000, -0.0004960400000000, -0.0003427000000000 ] - [ 0.0002497400000000, 0.0002054300000000, -0.0002927900000000 ] - [ 0.0002026600000000, 0.0003440900000000, -0.0004178300000000 ] - [ 0.0006766600000000, -0.0004431100000000, -0.0001862300000000 ] - [ 0.0005208100000000, -0.0002506700000000, -0.0004317900000000 ] - [ -0.0004384200000000, -0.0003222000000000, -0.0001249000000000 ] - [ -0.0003194700000000, -0.0005548300000000, -0.0005353700000000 ] - [ -0.0001862200000000, -0.0003688400000000, 0.0004415100000000 ] - [ -0.0002195900000000, -0.0005213000000000, 0.0002477200000000 ] - [ -0.0004712800000000, -0.0029001500000000, -0.0008661100000000 ] - [ -0.0002376400000000, -0.0004664400000000, -0.0004245000000000 ] - [ 0.0018735500000000, -0.0036990100000000, 0.0016210800000000 ] - [ 0.0002256500000000, -0.0004314500000000, -0.0000087800000000 ] - [ 0.0002937100000000, -0.0005962600000000, -0.0005324900000000 ] - [ 0.0003262700000000, -0.0005513600000000, -0.0001906100000000 ] - [ 0.0008987200000000, -0.0004311300000000, 0.0002576400000000 ] - [ -0.0005328500000000, 0.0000063400000000, 0.0002276400000000 ] - [ -0.0000859600000000, -0.0002642000000000, -0.0006934600000000 ] - [ -0.0000089100000000, -0.0001698500000000, -0.0004858800000000 ] - [ -0.0001643200000000, 0.0008415400000000, 0.0006181200000000 ] - [ -0.0001535600000000, 0.0005855400000000, 0.0001538000000000 ] - [ 0.0003377700000000, 0.0002899400000000, -0.0004305200000000 ] - [ 0.0006251100000000, 0.0004687300000000, -0.0002606800000000 ] - [ 0.0006631500000000, -0.0003512200000000, -0.0005862000000000 ] - [ 0.0018734500000000, -0.0000417900000000, 0.0045683200000000 ] - [ 0.0127220000000000, 0.1752556700000000, 0.1189517600000000 ] - [ 0.0000585800000000, 0.0000755200000000, -0.0005933200000000 ] - [ 0.0000640000000000, 0.0004432800000000, -0.0001115800000000 ] - [ -0.0001311000000000, 0.0004437900000000, -0.0000605000000000 ] - [ 0.0051956200000000, 0.0118376600000000, 0.0044592600000000 ] - [ 0.0000371700000000, 0.0003212500000000, -0.0000603200000000 ] - [ -0.0001201700000000, -0.0003716600000000, 0.0000073600000000 ] - [ -0.0000907300000000, -0.0001524400000000, -0.0003280600000000 ] - [ 0.0001703500000000, -0.0000668400000000, -0.0004878400000000 ] - [ 0.0001625600000000, 0.0000608100000000, -0.0005472000000000 ] - [ -0.0002047100000000, -0.0003281400000000, -0.0006387100000000 ] - [ 0.0000370200000000, -0.0000748000000000, -0.0003132700000000 ] - [ 0.0001326100000000, -0.0003209000000000, 0.0001836200000000 ] - [ 0.0000852700000000, -0.0002613700000000, 0.0001460700000000 ] - [ 0.0001030800000000, -0.0001110800000000, 0.0005453300000000 ] - [ -0.0000790500000000, -0.0001974300000000, 0.0001311400000000 ] - [ 0.0000618100000000, 0.0007308200000000, 0.0001140600000000 ] - [ 0.0000942800000000, -0.0000860400000000, -0.0001845100000000 ] - [ 0.0000899400000000, 0.0001968000000000, 0.0001935500000000 ] - [ 0.0000932900000000, 0.0000997200000000, 0.0003234900000000 ] - [ 0.0000822800000000, 0.0001721500000000, 0.0001549200000000 ] - [ 0.0002050700000000, 0.0001844500000000, 0.0006410300000000 ] - [ -0.0001275100000000, -0.0001477000000000, -0.0002656500000000 ] - [ -0.0001579000000000, -0.0000760400000000, -0.0005602000000000 ] - [ 0.0001080900000000, -0.0007370400000000, 0.0000368900000000 ] - [ 0.0000420800000000, -0.0004587300000000, 0.0000826300000000 ] - [ -0.0000223900000000, 0.0003129400000000, -0.0001297600000000 ] - [ 0.0004035600000000, 0.0003005100000000, -0.0001149700000000 ] - [ 0.0000095000000000, -0.0006383800000000, -0.0003246200000000 ] - [ -0.0002592000000000, -0.0001104300000000, 0.0008954300000000 ] - [ 0.0000608600000000, -0.0004553600000000, 0.0001855300000000 ] - [ 0.0000251000000000, -0.0004543200000000, -0.0004680900000000 ] - [ -0.0000946900000000, 0.0000757900000000, -0.0004105400000000 ] - [ -0.0001077800000000, 0.0000594000000000, -0.0004844200000000 ] - [ -0.0001482900000000, -0.0000947200000000, 0.0006564800000000 ] - [ -0.0000871000000000, 0.0001796100000000, 0.0001714600000000 ] - [ -0.0000697500000000, -0.0009872700000000, 0.0001159600000000 ] - [ -0.0000210300000000, -0.0002452000000000, 0.0000456500000000 ] - [ -0.0001281400000000, -0.0000757400000000, 0.0004013700000000 ] - [ -0.0001783900000000, -0.0005139400000000, 0.0001962300000000 ] - [ 0.0000957600000000, 0.0001836300000000, 0.0008905300000000 ] - [ 0.0001989000000000, 0.0001201600000000, 0.0003809400000000 ] - [ -0.0113161000000000, -0.1777131700000000, -0.1457035100000000 ] - [ -0.0002560800000000, 0.0001441100000000, 0.0014009900000000 ] - [ -0.0003182100000000, 0.0004443000000000, -0.0006230500000000 ] - [ -0.0002961800000000, 0.0005706200000000, -0.0006393500000000 ] - [ -0.0004065000000000, -0.0003726300000000, -0.0008337100000000 ] - [ -0.0002842600000000, -0.0004216000000000, -0.0004623400000000 ] - [ 0.0006372400000000, 0.0000776600000000, 0.0002847100000000 ] - [ 0.0005207500000000, -0.0010302500000000, -0.0013395000000000 ] - [ -0.0002883600000000, -0.0001778700000000, 0.0003943100000000 ] - [ -0.0001777500000000, 0.0003764500000000, 0.0010642500000000 ] - [ 0.0003517500000000, -0.0002203800000000, 0.0003745500000000 ] - [ 0.0004175400000000, -0.0003169700000000, 0.0009247700000000 ] - [ 0.0003109500000000, 0.0011668200000000, -0.0010403500000000 ] - [ 0.0002648600000000, 0.0005044700000000, -0.0004559300000000 ] - [ -0.0000605900000000, -0.0000153800000000, -0.0003429000000000 ] - [ -0.0000787600000000, -0.0000650100000000, -0.0001811700000000 ] - [ -0.0001423800000000, -0.0014143200000000, -0.0005217500000000 ] - [ 0.0000025600000000, -0.0003995000000000, 0.0006605200000000 ] - [ 0.0004260500000000, 0.0001494600000000, -0.0011637300000000 ] - [ 0.0000597100000000, -0.0001066700000000, 0.0000465600000000 ] - [ 0.0006625200000000, 0.0006735000000000, -0.0001541500000000 ] - [ 0.0000915800000000, 0.0001501900000000, -0.0002801500000000 ] - [ -0.0004409700000000, 0.0004926400000000, -0.0001358100000000 ] - [ -0.0002116900000000, -0.0001800000000000, 0.0002233900000000 ] - [ 0.0003090700000000, 0.0001360100000000, 0.0000859300000000 ] - [ -0.0004211300000000, -0.0001594300000000, -0.0002345900000000 ] - [ 0.0000168200000000, -0.0000670200000000, -0.0001694500000000 ] - [ -0.0000414600000000, 0.0001448300000000, -0.0002815200000000 ] - [ 0.0002172000000000, 0.0011123500000000, 0.0000029900000000 ] - [ 0.0001929400000000, 0.0005653000000000, 0.0001668600000000 ] - [ -0.0000053000000000, -0.0005302100000000, 0.0005744300000000 ] - [ 0.0003384300000000, -0.0003490500000000, 0.0001514300000000 ] - [ 0.0000605500000000, -0.0004739900000000, -0.0008057500000000 ] - [ 0.0000524800000000, 0.0000048400000000, 0.0011385900000000 ] - [ -0.0002304900000000, 0.0008991800000000, 0.0000923100000000 ] - [ -0.0001882700000000, 0.0007326700000000, 0.0000850800000000 ] - [ 0.0001007900000000, 0.0002469400000000, -0.0000018500000000 ] - [ 0.0002884100000000, 0.0005459400000000, 0.0006897700000000 ] - [ 0.0005729100000000, 0.0012784300000000, 0.0000971700000000 ] - [ 0.0000282600000000, 0.0001557500000000, 0.0004677800000000 ] - [ 0.0000055700000000, 0.0002358900000000, -0.0000796800000000 ] - [ 0.0001188900000000, 0.0003774300000000, -0.0005962500000000 ] - [ -0.0000805900000000, -0.0007652500000000, -0.0003948300000000 ] - [ 0.0000897400000000, -0.0002745300000000, 0.0000832300000000 ] - [ -0.0000349000000000, 0.0002374200000000, 0.0003032900000000 ] - [ 0.0000798400000000, 0.0000376800000000, -0.0001025100000000 ] - [ 0.0001724200000000, 0.0010479700000000, -0.0005886900000000 ] - [ 0.0000412700000000, 0.0006144000000000, -0.0003949200000000 ] - [ -0.0049139800000000, -0.0036753500000000, 0.0063255900000000 ] - [ 0.0003549500000000, -0.0011497100000000, 0.0009258900000000 ] - [ -0.0000868300000000, -0.0003952900000000, -0.0003789800000000 ] - [ -0.0005236400000000, 0.0002912500000000, 0.0002581400000000 ] - [ -0.0000851600000000, -0.0002512500000000, -0.0003836600000000 ] - [ -0.0000657100000000, -0.0004055400000000, -0.0004360200000000 ] - [ -0.0000712400000000, -0.0000211600000000, 0.0002012500000000 ] - [ 0.0001683800000000, 0.0001702600000000, 0.0005151200000000 ] - [ -0.0000397800000000, 0.0002883800000000, 0.0010709000000000 ] - [ -0.0015005900000000, -0.0019015600000000, 0.0148872200000000 ] - [ -0.0001784700000000, -0.0005767300000000, -0.0000273400000000 ] - [ -0.0007309800000000, -0.0003517800000000, 0.0000453400000000 ] - [ -0.0000467800000000, 0.0006731500000000, -0.0005481500000000 ] - [ -0.0000516600000000, 0.0005467400000000, -0.0003518900000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0005635500000000, 0.0004506800000000, -0.0001206700000000 ] - [ 0.0005552900000000, 0.0004472900000000, 0.0006734300000000 ] - [ -0.0005470300000000, 0.0002258100000000, 0.0004934100000000 ] - [ -0.0003006400000000, 0.0005580000000000, 0.0001594500000000 ] - [ 0.0015016800000000, -0.0007043400000000, 0.0027004700000000 ] - [ -0.0013410300000000, 0.0001398300000000, 0.0035827000000000 ] - [ -0.0001916300000000, 0.0007122300000000, -0.0000569800000000 ] - [ -0.0002312200000000, 0.0008459200000000, -0.0006726900000000 ] - [ -0.0007986100000000, -0.0018198100000000, -0.0013220700000000 ] - [ 0.0001830200000000, 0.0000099000000000, 0.0013370800000000 ] - [ 0.0002147500000000, 0.0003201500000000, -0.0009127800000000 ] - [ 0.0000163900000000, 0.0000461000000000, -0.0003411700000000 ] - [ -0.0001752600000000, -0.0009453000000000, -0.0032793700000000 ] - [ -0.0004839800000000, 0.0000461400000000, 0.0003752300000000 ] - [ -0.0003368200000000, -0.0005899600000000, 0.0011457200000000 ] - [ 0.0026352000000000, 0.0011178900000000, 0.0015542400000000 ] - [ 0.0001129900000000, 0.0006962900000000, -0.0005189500000000 ] - [ 0.0002334300000000, 0.0005451500000000, -0.0002139100000000 ] - [ 0.0003611500000000, 0.0000533300000000, -0.0005739600000000 ] - [ 0.0005127700000000, -0.0001154600000000, -0.0000867900000000 ] - [ -0.0004440700000000, -0.0001318100000000, -0.0004504300000000 ] - [ -0.0007295500000000, 0.0002396100000000, -0.0000958800000000 ] - [ -0.0002321000000000, -0.0006091000000000, 0.0003448400000000 ] - [ -0.0001516100000000, -0.0003453500000000, 0.0004704700000000 ] - [ 0.0003169300000000, 0.0017170200000000, -0.0003023200000000 ] - [ -0.0002160800000000, -0.0006250200000000, 0.0000267900000000 ] - [ -0.0008739100000000, 0.0015030600000000, -0.0021694800000000 ] - [ 0.0001770300000000, -0.0005052100000000, 0.0009827900000000 ] - [ 0.0000736400000000, -0.0003499200000000, -0.0000897900000000 ] - [ 0.0002779700000000, -0.0005672900000000, -0.0006394200000000 ] - [ -0.0022810500000000, 0.0000962300000000, 0.0000151600000000 ] - [ -0.0003127200000000, -0.0003758900000000, 0.0007380900000000 ] - [ 0.0001893100000000, 0.0002681600000000, -0.0004058000000000 ] - [ -0.0000579300000000, 0.0000113100000000, -0.0007013500000000 ] - [ -0.0002087300000000, 0.0002295100000000, -0.0001511500000000 ] - [ -0.0002270600000000, 0.0004011100000000, 0.0007338000000000 ] - [ 0.0007832200000000, 0.0001482300000000, -0.0001927100000000 ] - [ 0.0003056400000000, -0.0001174300000000, -0.0002865200000000 ] - [ 0.0002842700000000, 0.0000051800000000, 0.0015222800000000 ] - [ 0.0032915200000000, -0.0052923400000000, 0.0011696000000000 ] - [ 0.0050855500000000, -0.1086922800000000, -0.1602391600000000 ] - [ 0.0000934900000000, 0.0006634200000000, 0.0005734700000000 ] - [ -0.0002324500000000, 0.0001237500000000, -0.0001642500000000 ] - [ 0.0000038700000000, 0.0001748000000000, -0.0001646800000000 ] - [ -0.0006025400000000, 0.0144108800000000, 0.0189033900000000 ] - [ -0.0004565900000000, -0.0002027300000000, 0.0013535700000000 ] - [ -0.0000990600000000, -0.0000540200000000, -0.0005631000000000 ] - [ -0.0000747400000000, -0.0003944400000000, 0.0000612400000000 ] - [ 0.0001272000000000, 0.0002199400000000, -0.0005381000000000 ] - [ -0.0000038200000000, 0.0001733600000000, -0.0001726000000000 ] - [ 0.0005324300000000, 0.0001273200000000, -0.0001190400000000 ] - [ -0.0001956700000000, -0.0001743000000000, 0.0000711500000000 ] - [ 0.0000266600000000, -0.0002472100000000, 0.0000591300000000 ] - [ 0.0000911000000000, -0.0002105300000000, 0.0003091000000000 ] - [ -0.0000334900000000, -0.0001996500000000, 0.0001746100000000 ] - [ 0.0003423400000000, 0.0000132000000000, 0.0008100100000000 ] - [ 0.0001003000000000, -0.0009625300000000, -0.0002836500000000 ] - [ -0.0001272900000000, 0.0002235000000000, 0.0000839500000000 ] - [ 0.0000832800000000, 0.0002581000000000, 0.0002500400000000 ] - [ 0.0000796300000000, 0.0003900600000000, 0.0000116000000000 ] - [ 0.0001573400000000, 0.0000170900000000, 0.0008061000000000 ] - [ 0.0002138700000000, 0.0000823000000000, 0.0002059900000000 ] - [ -0.0001673900000000, -0.0000599300000000, -0.0007381300000000 ] - [ 0.0000220600000000, -0.0001708400000000, -0.0001279400000000 ] - [ -0.0001843300000000, 0.0008994900000000, 0.0001413900000000 ] - [ 0.0000329700000000, -0.0002217900000000, 0.0000422700000000 ] - [ 0.0000614100000000, -0.0003436200000000, 0.0000442800000000 ] - [ -0.0004362400000000, 0.0000156500000000, -0.0000891000000000 ] - [ -0.0001702900000000, 0.0002683300000000, 0.0009446800000000 ] - [ -0.0001102400000000, -0.0009683400000000, -0.0008046300000000 ] - [ 0.0000491500000000, -0.0005318700000000, 0.0000859200000000 ] - [ 0.0001572300000000, 0.0001250400000000, 0.0000910000000000 ] - [ -0.0000853400000000, 0.0001335600000000, -0.0004165600000000 ] - [ -0.0000927500000000, 0.0001515900000000, -0.0003475000000000 ] - [ 0.0000216100000000, 0.0007294000000000, -0.0004579200000000 ] - [ -0.0000952400000000, 0.0002358900000000, 0.0003160500000000 ] - [ -0.0000204300000000, 0.0006831900000000, -0.0000611600000000 ] - [ 0.0000151900000000, 0.0001633000000000, 0.0001546900000000 ] - [ -0.0002117500000000, -0.0000632900000000, 0.0006605500000000 ] - [ 0.0001099700000000, 0.0003536600000000, 0.0003904800000000 ] - [ 0.0005027800000000, 0.0005237300000000, 0.0002036100000000 ] - [ 0.0001174200000000, 0.0004903900000000, 0.0007996800000000 ] - [ -0.0093586400000000, 0.1117870200000000, 0.1502594400000000 ] - [ -0.0002235500000000, 0.0005366600000000, -0.0007479300000000 ] - [ -0.0002978700000000, 0.0003389100000000, -0.0007002600000000 ] - [ -0.0003235800000000, 0.0001693500000000, -0.0005725500000000 ] - [ -0.0001194200000000, -0.0003431300000000, -0.0001453700000000 ] - [ -0.0003826700000000, -0.0003041400000000, -0.0009992400000000 ] - [ -0.0001388100000000, -0.0009233600000000, -0.0018448400000000 ] - [ 0.0008776300000000, 0.0008560100000000, -0.0006175700000000 ] - [ -0.0002322300000000, -0.0002359200000000, 0.0003051900000000 ] - [ -0.0004879400000000, -0.0012573900000000, 0.0003833500000000 ] - [ 0.0003685500000000, -0.0004777000000000, 0.0010926900000000 ] - [ 0.0001540600000000, -0.0004079700000000, 0.0001688300000000 ] - [ 0.0002065200000000, -0.0004390600000000, 0.0000472600000000 ] - [ 0.0003736100000000, 0.0002656400000000, -0.0009885200000000 ] - [ -0.0000902500000000, -0.0003889100000000, -0.0001626100000000 ] - [ -0.0000090400000000, -0.0003436400000000, -0.0004284400000000 ] - [ -0.0005732800000000, 0.0004245500000000, 0.0017427500000000 ] - [ 0.0000991400000000, -0.0000682500000000, -0.0003439700000000 ] - [ -0.0002177300000000, -0.0003647700000000, 0.0010577900000000 ] - [ 0.0000270500000000, -0.0007851700000000, -0.0011820300000000 ] - [ -0.0009808100000000, -0.0002276400000000, -0.0002818800000000 ] - [ 0.0002870200000000, 0.0004434600000000, -0.0007674700000000 ] - [ 0.0001431700000000, -0.0008478000000000, 0.0008635500000000 ] - [ -0.0001431300000000, -0.0004842200000000, -0.0002049200000000 ] - [ -0.0000747000000000, 0.0005675100000000, -0.0004096200000000 ] - [ 0.0009655700000000, 0.0006470100000000, 0.0001469700000000 ] - [ 0.0000616600000000, -0.0003599200000000, -0.0005476500000000 ] - [ 0.0001006200000000, -0.0004965400000000, -0.0000843600000000 ] - [ 0.0002230300000000, -0.0001962500000000, 0.0003330300000000 ] - [ 0.0001784500000000, 0.0002094500000000, -0.0001008100000000 ] - [ 0.0001082400000000, -0.0003028700000000, 0.0000999300000000 ] - [ -0.0002499200000000, -0.0005970500000000, 0.0009571500000000 ] - [ -0.0001546200000000, 0.0008385400000000, 0.0007947100000000 ] - [ -0.0001525200000000, -0.0011047900000000, -0.0004976300000000 ] - [ -0.0000388300000000, -0.0002743200000000, 0.0000369700000000 ] - [ -0.0002269100000000, 0.0004228500000000, 0.0000912600000000 ] - [ 0.0001864200000000, 0.0004082400000000, 0.0004421200000000 ] - [ -0.0002710700000000, -0.0002348900000000, -0.0002476800000000 ] - [ -0.0007451000000000, -0.0008495800000000, 0.0010434100000000 ] - [ -0.0000366900000000, 0.0002427600000000, -0.0001884100000000 ] - [ -0.0001485800000000, 0.0002202100000000, -0.0006443900000000 ] - [ -0.0000961300000000, 0.0001625800000000, 0.0001626300000000 ] - [ 0.0003077600000000, 0.0002140800000000, 0.0002912000000000 ] - [ 0.0002879000000000, -0.0005411200000000, -0.0003265400000000 ] - [ 0.0006021600000000, -0.0010488000000000, -0.0002843000000000 ] - [ 0.0000365200000000, -0.0000173300000000, -0.0000870600000000 ] - [ -0.0003868300000000, -0.0006045800000000, -0.0003544200000000 ] - [ 0.0000758300000000, 0.0003561900000000, -0.0005229100000000 ] - [ 0.0023947800000000, 0.0004580800000000, -0.0041792400000000 ] - [ -0.0005117100000000, 0.0004221700000000, -0.0011905100000000 ] - [ -0.0007830600000000, 0.0010793300000000, 0.0003231800000000 ] - [ 0.0002489000000000, 0.0003391900000000, -0.0005757700000000 ] - [ -0.0000024400000000, -0.0005595600000000, -0.0003581400000000 ] - [ -0.0000455900000000, -0.0003977000000000, -0.0004920100000000 ] - [ 0.0003334900000000, 0.0007268000000000, 0.0005731300000000 ] - [ -0.0001718100000000, 0.0005637400000000, 0.0001376200000000 ] - [ 0.0000564900000000, 0.0004329600000000, -0.0007469000000000 ] - [ 0.0018451000000000, -0.0134236700000000, -0.0051249400000000 ] - [ -0.0002274300000000, -0.0001072000000000, -0.0002537300000000 ] - [ 0.0003750800000000, -0.0005901500000000, -0.0000881100000000 ] - [ -0.0000630800000000, 0.0002520400000000, -0.0001727000000000 ] - [ -0.0000346900000000, 0.0003266000000000, -0.0005904600000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004532800000000, -0.0000859200000000, 0.0007430400000000 ] - [ 0.0004605600000000, -0.0000850300000000, -0.0000400100000000 ] - [ -0.0004679900000000, 0.0001330200000000, 0.0001369400000000 ] - [ -0.0007106000000000, -0.0001938300000000, 0.0004673400000000 ] - [ -0.0010926500000000, 0.0016266200000000, -0.0019695500000000 ] - [ 0.0017155700000000, 0.0007998100000000, -0.0028027200000000 ] - [ -0.0002099800000000, 0.0002409800000000, -0.0006637100000000 ] - [ -0.0001707200000000, 0.0001105500000000, -0.0000568200000000 ] - [ 0.0008067200000000, 0.0017978400000000, 0.0024802000000000 ] - [ -0.0001798500000000, -0.0000108800000000, -0.0001503400000000 ] - [ -0.0002109500000000, -0.0003129200000000, -0.0002678100000000 ] - [ -0.0000160300000000, -0.0000448000000000, -0.0008317100000000 ] - [ -0.0008016800000000, 0.0012921300000000, 0.0026072100000000 ] - [ -0.0005308600000000, 0.0003075400000000, -0.0009940000000000 ] - [ 0.0003345700000000, 0.0005813400000000, 0.0000357000000000 ] - [ -0.0025913000000000, -0.0011043900000000, -0.0003623800000000 ] - [ 0.0002875200000000, 0.0002565000000000, -0.0002078600000000 ] - [ 0.0001684900000000, 0.0004048500000000, -0.0005091600000000 ] - [ 0.0006510000000000, -0.0004060600000000, -0.0000577900000000 ] - [ 0.0005020700000000, -0.0002401800000000, -0.0005386100000000 ] - [ -0.0005717100000000, -0.0002222900000000, -0.0001804300000000 ] - [ -0.0002891800000000, -0.0005897900000000, -0.0005288100000000 ] - [ -0.0001698800000000, -0.0003410100000000, 0.0003794500000000 ] - [ -0.0002492300000000, -0.0006013600000000, 0.0002559800000000 ] - [ -0.0007115000000000, -0.0026142000000000, -0.0004182000000000 ] - [ -0.0001854100000000, -0.0003247900000000, -0.0007472800000000 ] - [ 0.0012546600000000, -0.0024165000000000, 0.0028615600000000 ] - [ 0.0002236300000000, -0.0004432700000000, -0.0002501000000000 ] - [ 0.0003260300000000, -0.0005963200000000, -0.0006307400000000 ] - [ 0.0001236000000000, -0.0003808700000000, -0.0000897200000000 ] - [ 0.0012365800000000, -0.0004500500000000, 0.0006135000000000 ] - [ -0.0007001000000000, 0.0000150900000000, -0.0001053300000000 ] - [ -0.0001863700000000, -0.0002629300000000, -0.0007672600000000 ] - [ 0.0000573200000000, -0.0000095400000000, -0.0004772100000000 ] - [ -0.0001934200000000, 0.0007124300000000, 0.0008697100000000 ] - [ -0.0001750300000000, 0.0005451800000000, -0.0000039600000000 ] - [ 0.0002358900000000, 0.0002065200000000, -0.0004327400000000 ] - [ 0.0007064400000000, 0.0004695100000000, -0.0003425900000000 ] - [ 0.0007263200000000, -0.0003619100000000, -0.0008746100000000 ] - [ -0.0022330600000000, 0.0048549400000000, -0.0005505500000000 ] - [ -0.0051916500000000, 0.1194407600000000, 0.1663940900000000 ] - [ 0.0000752500000000, -0.0001626800000000, -0.0009347400000000 ] - [ 0.0000618500000000, 0.0003708000000000, -0.0002054800000000 ] - [ -0.0001712400000000, 0.0003195700000000, -0.0002065600000000 ] - [ 0.0005055200000000, -0.0148179500000000, -0.0184247800000000 ] - [ 0.0002541000000000, 0.0004143500000000, -0.0005079700000000 ] - [ -0.0000692900000000, -0.0004404100000000, 0.0001880800000000 ] - [ -0.0000938000000000, -0.0001046800000000, -0.0004280500000000 ] - [ 0.0000701400000000, -0.0000010500000000, -0.0002955000000000 ] - [ 0.0002007500000000, 0.0000436900000000, -0.0006579200000000 ] - [ -0.0003264200000000, -0.0003397100000000, -0.0007072100000000 ] - [ 0.0003907000000000, -0.0000425400000000, -0.0008997800000000 ] - [ 0.0001410800000000, -0.0002484300000000, 0.0003108100000000 ] - [ 0.0000779000000000, -0.0002870800000000, 0.0000620800000000 ] - [ 0.0002304600000000, -0.0000174500000000, 0.0006555900000000 ] - [ -0.0001404500000000, -0.0002276400000000, 0.0000295000000000 ] - [ -0.0001006100000000, 0.0009503400000000, 0.0001340700000000 ] - [ 0.0001257300000000, -0.0002242900000000, -0.0002284300000000 ] - [ 0.0000854600000000, 0.0002398500000000, 0.0001205600000000 ] - [ 0.0000889100000000, 0.0001097900000000, 0.0003555100000000 ] - [ 0.0000430800000000, 0.0001967800000000, 0.0000344900000000 ] - [ -0.0000166100000000, 0.0001336500000000, 0.0006211600000000 ] - [ -0.0000308700000000, -0.0001553200000000, -0.0000997500000000 ] - [ -0.0002174200000000, -0.0000472800000000, -0.0007003900000000 ] - [ 0.0001811100000000, -0.0008815600000000, 0.0000064500000000 ] - [ -0.0000323200000000, 0.0002175500000000, 0.0001040000000000 ] - [ -0.0000617500000000, 0.0003339900000000, -0.0001897600000000 ] - [ 0.0004294600000000, -0.0000151100000000, -0.0000576000000000 ] - [ -0.0000011500000000, -0.0007574300000000, -0.0005629800000000 ] - [ -0.0000574900000000, 0.0004618300000000, 0.0011574200000000 ] - [ 0.0001197000000000, 0.0000375600000000, -0.0004608900000000 ] - [ 0.0000125100000000, -0.0006169200000000, -0.0004561600000000 ] - [ -0.0001131500000000, 0.0000830900000000, -0.0004176100000000 ] - [ -0.0001057400000000, 0.0000651800000000, -0.0004854500000000 ] - [ -0.0001887700000000, -0.0002236500000000, 0.0008172200000000 ] - [ -0.0000735100000000, 0.0002620900000000, 0.0000548800000000 ] - [ 0.0000213300000000, -0.0006621400000000, 0.0002060500000000 ] - [ -0.0000150300000000, -0.0001606800000000, -0.0000068800000000 ] - [ 0.0000134800000000, -0.0001531500000000, 0.0001744200000000 ] - [ -0.0003063100000000, -0.0005614000000000, 0.0004458100000000 ] - [ 0.0001041700000000, 0.0002201300000000, 0.0010467500000000 ] - [ 0.0004875900000000, 0.0002526700000000, 0.0004638200000000 ] - [ 0.0087819400000000, -0.1202823300000000, -0.1550366700000000 ] - [ -0.0003814100000000, 0.0002087900000000, 0.0019885700000000 ] - [ -0.0003081200000000, 0.0003978000000000, -0.0005582600000000 ] - [ -0.0002823700000000, 0.0005663400000000, -0.0006844200000000 ] - [ -0.0004839000000000, -0.0003983200000000, -0.0011075600000000 ] - [ -0.0002266400000000, -0.0004307000000000, -0.0002644800000000 ] - [ 0.0007390700000000, 0.0001803100000000, 0.0005632100000000 ] - [ -0.0002653600000000, -0.0015766700000000, -0.0006352500000000 ] - [ -0.0003736800000000, -0.0005079000000000, 0.0009556300000000 ] - [ -0.0001195300000000, 0.0005008200000000, 0.0008678200000000 ] - [ 0.0002370200000000, -0.0002651000000000, 0.0001719300000000 ] - [ 0.0004491000000000, -0.0003326600000000, 0.0010832800000000 ] - [ 0.0003994600000000, 0.0011620600000000, -0.0012958800000000 ] - [ 0.0002334200000000, 0.0004710000000000, -0.0002732800000000 ] - [ -0.0000087600000000, -0.0000605900000000, -0.0003957300000000 ] - [ -0.0000891100000000, -0.0001047700000000, -0.0001332400000000 ] - [ 0.0006745500000000, -0.0008553600000000, -0.0011592300000000 ] - [ -0.0000000400000000, -0.0003742600000000, 0.0008957000000000 ] - [ 0.0002978900000000, -0.0004802300000000, -0.0018678000000000 ] - [ 0.0000584800000000, -0.0000629600000000, 0.0003370600000000 ] - [ 0.0010615700000000, 0.0006641900000000, -0.0002794700000000 ] - [ -0.0001858000000000, 0.0000051100000000, 0.0002029300000000 ] - [ -0.0004973900000000, 0.0001215400000000, -0.0006813600000000 ] - [ -0.0002159500000000, -0.0002339600000000, 0.0003737400000000 ] - [ 0.0004323900000000, 0.0001500700000000, 0.0002338600000000 ] - [ -0.0005929800000000, 0.0000814200000000, -0.0003154700000000 ] - [ 0.0000377300000000, -0.0000889800000000, -0.0000156300000000 ] - [ -0.0000006900000000, 0.0000446800000000, -0.0004733400000000 ] - [ 0.0001374900000000, 0.0009089600000000, -0.0001571800000000 ] - [ 0.0001799300000000, 0.0005021000000000, 0.0002708900000000 ] - [ -0.0000219400000000, -0.0005360500000000, 0.0007288500000000 ] - [ 0.0003302900000000, -0.0002450700000000, -0.0001180700000000 ] - [ 0.0000664700000000, -0.0016759100000000, 0.0000525600000000 ] - [ 0.0000653000000000, 0.0002547700000000, 0.0013145300000000 ] - [ -0.0003191400000000, 0.0009801100000000, 0.0001343700000000 ] - [ -0.0001332600000000, 0.0002887300000000, 0.0000810500000000 ] - [ -0.0000872600000000, 0.0000390300000000, 0.0001208300000000 ] - [ 0.0003646600000000, 0.0006738300000000, 0.0007998200000000 ] - [ 0.0006337900000000, 0.0012760600000000, -0.0004743100000000 ] - [ -0.0000631500000000, 0.0002035900000000, 0.0007436900000000 ] - [ 0.0000489300000000, 0.0002256400000000, 0.0000803900000000 ] - [ -0.0000056800000000, 0.0002804700000000, -0.0007150700000000 ] - [ 0.0000559100000000, -0.0009202200000000, -0.0004578600000000 ] - [ 0.0000741700000000, -0.0001792900000000, 0.0001512400000000 ] - [ -0.0002372300000000, 0.0003209700000000, 0.0004512500000000 ] - [ 0.0003229600000000, -0.0007044100000000, 0.0002599000000000 ] - [ 0.0004667200000000, 0.0014288100000000, -0.0004767200000000 ] - [ 0.0000101400000000, 0.0004819100000000, -0.0003095800000000 ] - [ -0.0024335100000000, -0.0008268200000000, 0.0046640600000000 ] - [ 0.0004047700000000, -0.0008549100000000, 0.0017316900000000 ] - [ 0.0004200900000000, -0.0003507200000000, -0.0004927000000000 ] - [ -0.0006013600000000, 0.0003773600000000, 0.0003963000000000 ] - [ -0.0000828300000000, -0.0002837900000000, -0.0004745800000000 ] - [ -0.0000402900000000, -0.0004435700000000, -0.0003417100000000 ] - [ -0.0002447300000000, 0.0001197100000000, 0.0002609400000000 ] - [ 0.0002543100000000, 0.0002802300000000, 0.0006919300000000 ] - [ -0.0001420100000000, 0.0004091300000000, 0.0015661500000000 ] - [ -0.0018935800000000, 0.0138461800000000, 0.0058802000000000 ] - [ -0.0001319700000000, -0.0006072500000000, 0.0000795100000000 ] - [ -0.0007241200000000, -0.0001264600000000, -0.0000857000000000 ] - [ -0.0000231100000000, 0.0005844100000000, -0.0006564000000000 ] - [ -0.0000511400000000, 0.0005119100000000, -0.0002444500000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002523500000000, 0.0003584600000000, 0.0004852500000000 ] - [ 0.0004350800000000, 0.0002157600000000, 0.0001531800000000 ] - [ -0.0004646800000000, 0.0003820500000000, 0.0002357800000000 ] - [ -0.0005627300000000, 0.0002462300000000, 0.0003764000000000 ] - [ 0.0006450400000000, -0.0017090600000000, 0.0045060100000000 ] - [ 0.0003637700000000, 0.0003211700000000, -0.0003158300000000 ] - [ -0.0003762100000000, 0.0005009800000000, -0.0002916000000000 ] - [ -0.0002873100000000, 0.0006834000000000, -0.0004679100000000 ] - [ 0.0000477300000000, 0.0028090200000000, 0.0026238900000000 ] - [ -0.0000930600000000, 0.0000494300000000, 0.0001341000000000 ] - [ 0.0003088500000000, 0.0001929200000000, -0.0005400300000000 ] - [ 0.0000721000000000, 0.0000258800000000, -0.0006502000000000 ] - [ 0.0019401300000000, 0.0007093700000000, -0.0013027200000000 ] - [ -0.0005361100000000, 0.0001526500000000, -0.0002920900000000 ] - [ 0.0004169600000000, 0.0016617100000000, -0.0005947800000000 ] - [ -0.0005182900000000, -0.0002480300000000, 0.0005916800000000 ] - [ 0.0002837100000000, 0.0004212600000000, -0.0002347500000000 ] - [ 0.0002328600000000, 0.0004928500000000, -0.0004722100000000 ] - [ 0.0006952300000000, -0.0001928900000000, -0.0002613000000000 ] - [ 0.0006093000000000, -0.0001479200000000, -0.0003627900000000 ] - [ -0.0004884900000000, -0.0002018800000000, -0.0001905800000000 ] - [ -0.0004601900000000, -0.0002119700000000, -0.0004309500000000 ] - [ 0.0002232700000000, -0.0002689100000000, 0.0003954800000000 ] - [ -0.0001047000000000, -0.0004763300000000, 0.0003111100000000 ] - [ -0.0008620300000000, 0.0013453900000000, 0.0003562900000000 ] - [ -0.0003227300000000, -0.0004838500000000, -0.0006644800000000 ] - [ 0.0003010600000000, -0.0014105000000000, 0.0004093900000000 ] - [ 0.0000385300000000, -0.0004453700000000, 0.0002774300000000 ] - [ 0.0004821300000000, -0.0007579500000000, -0.0005427600000000 ] - [ 0.0001655200000000, -0.0005040500000000, -0.0002582200000000 ] - [ 0.0031671200000000, -0.0027784800000000, 0.0017122700000000 ] - [ -0.0005751400000000, -0.0002459400000000, -0.0000776300000000 ] - [ 0.0002007600000000, 0.0000838100000000, -0.0004602200000000 ] - [ 0.0001396800000000, 0.0000947000000000, -0.0007008000000000 ] - [ 0.0003429400000000, 0.0005254300000000, 0.0006590100000000 ] - [ 0.0000919800000000, 0.0004843500000000, 0.0001337900000000 ] - [ 0.0012135000000000, 0.0001495700000000, -0.0001154500000000 ] - [ 0.0007085200000000, 0.0001810200000000, -0.0004492600000000 ] - [ -0.0002199700000000, -0.0014183800000000, -0.0012417500000000 ] - [ -0.0006088600000000, 0.0002180000000000, -0.0003719400000000 ] - [ -0.0003645200000000, -0.0050508900000000, -0.0007877900000000 ] - [ 0.0000109100000000, 0.0001074700000000, -0.0005445300000000 ] - [ 0.0004306700000000, 0.0003549200000000, -0.0003001600000000 ] - [ -0.0000964500000000, 0.0002302500000000, -0.0002430400000000 ] - [ -0.1188931800000000, -0.0422713300000000, 0.1057245700000000 ] - [ 0.0000536700000000, 0.0001905900000000, 0.0000265800000000 ] - [ -0.0000198600000000, -0.0002530600000000, -0.0000526700000000 ] - [ -0.0000792900000000, -0.0000683900000000, -0.0004277700000000 ] - [ 0.0001335700000000, 0.0001030300000000, -0.0004171100000000 ] - [ 0.0000995400000000, 0.0001140200000000, -0.0004261700000000 ] - [ 0.0003742900000000, 0.0001606000000000, 0.0001602400000000 ] - [ 0.0003545200000000, -0.0000294700000000, -0.0008409100000000 ] - [ 0.0003059800000000, -0.0002764500000000, 0.0002544600000000 ] - [ 0.0000920900000000, -0.0003094300000000, 0.0000645200000000 ] - [ 0.0003012100000000, 0.0000473400000000, 0.0006832500000000 ] - [ 0.0000389700000000, -0.0001323900000000, 0.0002975300000000 ] - [ 0.0002223700000000, -0.0006203500000000, -0.0000348000000000 ] - [ 0.0000451200000000, -0.0000913000000000, -0.0001183300000000 ] - [ 0.0001125800000000, 0.0002442700000000, 0.0001710400000000 ] - [ 0.0000991000000000, 0.0002573300000000, 0.0001786400000000 ] - [ 0.0002515000000000, 0.0001519800000000, -0.0000417700000000 ] - [ 0.0002498800000000, -0.0000533600000000, 0.0008485500000000 ] - [ 0.0001777400000000, -0.0001642200000000, -0.0000202400000000 ] - [ -0.0000170800000000, -0.0001312900000000, -0.0004231000000000 ] - [ 0.0000065100000000, -0.0007168300000000, 0.0001371500000000 ] - [ -0.0000535500000000, 0.0002811100000000, 0.0000552400000000 ] - [ 0.0000929700000000, -0.0001015300000000, -0.0000178800000000 ] - [ 0.0000882700000000, -0.0001987600000000, -0.0001072500000000 ] - [ -0.0003496500000000, 0.0000561700000000, 0.0006127000000000 ] - [ 0.0000345600000000, -0.0001875400000000, -0.0001105000000000 ] - [ -0.0000455700000000, -0.0003262900000000, 0.0000226500000000 ] - [ 0.0000620200000000, -0.0002774500000000, -0.0002982900000000 ] - [ 0.0000126000000000, 0.0001458700000000, -0.0002921800000000 ] - [ -0.0000764500000000, 0.0001103600000000, -0.0004356200000000 ] - [ -0.0000845500000000, 0.0003208500000000, 0.0002139000000000 ] - [ -0.0000823500000000, 0.0003130400000000, 0.0000819500000000 ] - [ -0.0000843300000000, 0.0000168100000000, 0.0000804000000000 ] - [ -0.0000549400000000, -0.0002744100000000, 0.0000328100000000 ] - [ -0.0002791200000000, 0.0000145600000000, 0.0005178700000000 ] - [ -0.0002800800000000, -0.0001326100000000, 0.0005572200000000 ] - [ -0.0006367100000000, 0.0003958000000000, 0.0011698100000000 ] - [ 0.0002266200000000, 0.0005303400000000, 0.0003956400000000 ] - [ 0.1093746700000000, 0.0490999000000000, -0.1226855600000000 ] - [ -0.0001775800000000, 0.0003574900000000, 0.0012962100000000 ] - [ -0.0004490200000000, 0.0003030700000000, -0.0006830600000000 ] - [ -0.0003515400000000, 0.0003615800000000, -0.0006010400000000 ] - [ -0.0010698800000000, -0.0003081600000000, -0.0011252700000000 ] - [ -0.0004287200000000, -0.0002976500000000, -0.0004585200000000 ] - [ 0.0006270500000000, -0.0008438900000000, -0.0018984100000000 ] - [ -0.0000085000000000, -0.0005187800000000, 0.0000632900000000 ] - [ -0.0000545200000000, -0.0003933400000000, 0.0004288200000000 ] - [ -0.0001289000000000, -0.0003200700000000, 0.0006819600000000 ] - [ 0.0000993900000000, -0.0005102700000000, 0.0003421800000000 ] - [ 0.0002943000000000, -0.0004857600000000, 0.0008785900000000 ] - [ 0.0003290200000000, 0.0004005600000000, -0.0007275800000000 ] - [ 0.0003280900000000, 0.0003096100000000, -0.0005274100000000 ] - [ -0.0002168600000000, -0.0002812100000000, -0.0004063400000000 ] - [ -0.0001146800000000, -0.0002528400000000, -0.0002079500000000 ] - [ 0.0001581700000000, -0.0001226900000000, -0.0010399400000000 ] - [ -0.0001923400000000, -0.0001968400000000, 0.0010520200000000 ] - [ -0.0002823700000000, -0.0010530400000000, -0.0000758900000000 ] - [ 0.0002549200000000, -0.0005660200000000, -0.0006812600000000 ] - [ -0.0005728600000000, -0.0002334000000000, -0.0007174300000000 ] - [ -0.0001417100000000, 0.0001303700000000, 0.0000702800000000 ] - [ 0.0003345200000000, -0.0002971600000000, -0.0002816500000000 ] - [ -0.0002263300000000, -0.0000514200000000, 0.0003415500000000 ] - [ -0.0001048200000000, 0.0003982000000000, -0.0002152400000000 ] - [ -0.0001270900000000, 0.0005301600000000, 0.0000298000000000 ] - [ 0.0000427500000000, -0.0002531600000000, -0.0003098600000000 ] - [ -0.0000268700000000, -0.0002864200000000, -0.0002486900000000 ] - [ 0.0003058900000000, 0.0003114000000000, 0.0000336400000000 ] - [ 0.0002479400000000, 0.0005110500000000, 0.0001614500000000 ] - [ -0.0003006800000000, -0.0006726600000000, 0.0007354400000000 ] - [ -0.0000618900000000, -0.0004646700000000, 0.0001738900000000 ] - [ 0.0008880700000000, -0.0002458900000000, -0.0001001400000000 ] - [ 0.0000722900000000, -0.0003130100000000, 0.0006673900000000 ] - [ -0.0001449100000000, 0.0007920300000000, 0.0000162900000000 ] - [ -0.0001097400000000, 0.0001613800000000, 0.0001380200000000 ] - [ -0.0001537700000000, -0.0003337500000000, 0.0000619500000000 ] - [ 0.0001053600000000, 0.0002419200000000, 0.0004373400000000 ] - [ 0.0003883500000000, 0.0001368100000000, -0.0000933500000000 ] - [ 0.0002274000000000, -0.0001305400000000, 0.0005412700000000 ] - [ -0.0002536300000000, 0.0002561800000000, -0.0002938500000000 ] - [ -0.0004989100000000, 0.0001774000000000, -0.0004158600000000 ] - [ -0.0000813600000000, 0.0000385000000000, -0.0001799800000000 ] - [ 0.0001268900000000, -0.0003045900000000, -0.0000132800000000 ] - [ 0.0004005200000000, 0.0005592000000000, 0.0000199800000000 ] - [ 0.0003590400000000, -0.0006749700000000, 0.0003239000000000 ] - [ -0.0000390100000000, 0.0001172900000000, -0.0006335200000000 ] - [ 0.0000471700000000, 0.0003556000000000, -0.0002706100000000 ] - [ 0.0049600500000000, -0.0047462500000000, 0.0124146200000000 ] - [ 0.0000821400000000, -0.0000760300000000, 0.0009291300000000 ] - [ -0.0008961800000000, 0.0007837400000000, -0.0002479200000000 ] - [ -0.0003056900000000, 0.0004138200000000, 0.0000427000000000 ] - [ -0.0004366300000000, -0.0002465700000000, -0.0004646600000000 ] - [ -0.0001103100000000, -0.0003901600000000, -0.0002941300000000 ] - [ -0.0010403600000000, 0.0000472700000000, 0.0002495900000000 ] - [ 0.0000242500000000, 0.0004209000000000, 0.0005716500000000 ] - [ 0.0008454000000000, 0.0002985300000000, 0.0008396300000000 ] - [ -0.0001609800000000, 0.0046864200000000, 0.0049081900000000 ] - [ -0.0002992500000000, -0.0002767100000000, -0.0001466600000000 ] - [ -0.0003331400000000, -0.0001858600000000, -0.0000193000000000 ] - [ -0.0001415500000000, 0.0003885600000000, -0.0004558500000000 ] - [ -0.0001582100000000, 0.0004615400000000, -0.0003479900000000 ]- atom: 45 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007616700000000, 0.0000013300000000, 0.0001458900000000 ] - [ 0.0005796300000000, 0.0001421700000000, 0.0004725700000000 ] - [ -0.0005496300000000, -0.0000225100000000, 0.0003922400000000 ] - [ -0.0004529700000000, 0.0001114800000000, 0.0002519300000000 ] - [ -0.0002693500000000, 0.0026877200000000, -0.0038139300000000 ] - [ 0.0000395500000000, 0.0006244300000000, 0.0010312400000000 ] - [ -0.0000259300000000, 0.0004473900000000, -0.0004317900000000 ] - [ -0.0001147100000000, 0.0002679900000000, -0.0002589500000000 ] - [ -0.0000589000000000, -0.0027931300000000, -0.0014237800000000 ] - [ 0.0000932500000000, -0.0000489800000000, 0.0010366800000000 ] - [ -0.0003053400000000, -0.0001904600000000, -0.0006341900000000 ] - [ -0.0000720600000000, -0.0000261400000000, -0.0005277100000000 ] - [ -0.0029466700000000, -0.0003542600000000, 0.0006864500000000 ] - [ -0.0004805300000000, 0.0002027300000000, -0.0003406300000000 ] - [ -0.0004082400000000, -0.0016444600000000, 0.0017610100000000 ] - [ 0.0005130600000000, 0.0002440900000000, 0.0005813700000000 ] - [ 0.0001177400000000, 0.0005270100000000, -0.0004884500000000 ] - [ 0.0001688800000000, 0.0004557300000000, -0.0002541900000000 ] - [ 0.0003206600000000, -0.0001637900000000, -0.0003657900000000 ] - [ 0.0004059100000000, -0.0002080900000000, -0.0002667200000000 ] - [ -0.0005269000000000, -0.0001523800000000, -0.0004359300000000 ] - [ -0.0005542300000000, -0.0001453100000000, -0.0001991100000000 ] - [ -0.0006233300000000, -0.0006768200000000, 0.0003304300000000 ] - [ -0.0002964600000000, -0.0004719500000000, 0.0004124200000000 ] - [ 0.0004715500000000, -0.0022658800000000, -0.0010659100000000 ] - [ -0.0000794600000000, -0.0004646000000000, -0.0000648200000000 ] - [ 0.0001036300000000, 0.0004561000000000, 0.0003208800000000 ] - [ 0.0003617000000000, -0.0005000900000000, 0.0004433500000000 ] - [ -0.0000792000000000, -0.0001928200000000, -0.0001829400000000 ] - [ 0.0002351400000000, -0.0004437100000000, -0.0004666100000000 ] - [ -0.0041408000000000, 0.0023828400000000, -0.0010657500000000 ] - [ -0.0004403000000000, -0.0001119900000000, 0.0007014500000000 ] - [ -0.0001999200000000, -0.0000848500000000, -0.0007143900000000 ] - [ -0.0001382400000000, -0.0000929400000000, -0.0004774500000000 ] - [ -0.0007422000000000, 0.0004220700000000, 0.0000700400000000 ] - [ -0.0004923200000000, 0.0004636600000000, 0.0005880500000000 ] - [ -0.0001980900000000, 0.0002050100000000, -0.0005103700000000 ] - [ 0.0003082200000000, 0.0001759800000000, -0.0001820700000000 ] - [ 0.0012336000000000, 0.0010463200000000, 0.0018588400000000 ] - [ 0.0016090700000000, -0.0005665900000000, 0.0009733100000000 ] - [ 0.0005111600000000, 0.0055130500000000, 0.0003161000000000 ] - [ 0.0001575700000000, 0.0003843300000000, 0.0001664200000000 ] - [ -0.0005957500000000, 0.0001436200000000, -0.0000691600000000 ] - [ -0.0000722800000000, 0.0002662200000000, -0.0001282000000000 ] - [ 0.1198086900000000, 0.0449196900000000, -0.1112872200000000 ] - [ -0.0002487600000000, 0.0000271100000000, 0.0008003800000000 ] - [ -0.0001486900000000, -0.0002446900000000, -0.0003158500000000 ] - [ -0.0000894400000000, -0.0004270800000000, 0.0000554400000000 ] - [ 0.0000641000000000, 0.0001139000000000, -0.0004153100000000 ] - [ 0.0000991400000000, 0.0001020900000000, -0.0004083700000000 ] - [ -0.0001810600000000, -0.0003830700000000, -0.0009873000000000 ] - [ -0.0001528300000000, -0.0001858600000000, 0.0000013600000000 ] - [ -0.0001361000000000, -0.0002199100000000, 0.0001178200000000 ] - [ 0.0000769000000000, -0.0001898300000000, 0.0003029800000000 ] - [ -0.0001017600000000, -0.0002626400000000, 0.0001528700000000 ] - [ 0.0001583100000000, -0.0000842100000000, 0.0005342000000000 ] - [ -0.0002232400000000, 0.0006250200000000, -0.0001103900000000 ] - [ -0.0000444400000000, 0.0000870200000000, -0.0000293300000000 ] - [ 0.0000562600000000, 0.0002534700000000, 0.0001984900000000 ] - [ 0.0000695900000000, 0.0002406100000000, 0.0001907400000000 ] - [ -0.0000509200000000, 0.0000637400000000, 0.0008733400000000 ] - [ -0.0000530100000000, 0.0002692400000000, -0.0000155200000000 ] - [ -0.0003719900000000, -0.0000523400000000, -0.0008083700000000 ] - [ -0.0001800200000000, -0.0000859700000000, -0.0004102200000000 ] - [ -0.0000071800000000, 0.0007166000000000, 0.0000104800000000 ] - [ 0.0000537500000000, -0.0002839500000000, 0.0000909800000000 ] - [ -0.0000945900000000, 0.0001002700000000, -0.0001297700000000 ] - [ -0.0000873000000000, 0.0001987100000000, -0.0000394000000000 ] - [ 0.0001815400000000, -0.0005575300000000, -0.0002469800000000 ] - [ -0.0002018600000000, -0.0003093500000000, 0.0004746600000000 ] - [ 0.0002140200000000, -0.0001679100000000, -0.0003932400000000 ] - [ 0.0001063500000000, -0.0002200200000000, -0.0000729200000000 ] - [ -0.0002101800000000, 0.0000708200000000, -0.0005403200000000 ] - [ -0.0001218300000000, 0.0001058200000000, -0.0003987200000000 ] - [ -0.0000839800000000, 0.0001783000000000, 0.0001559300000000 ] - [ -0.0000862100000000, 0.0001859800000000, 0.0002854300000000 ] - [ 0.0000848500000000, -0.0000052300000000, 0.0000662900000000 ] - [ 0.0000544500000000, 0.0002710600000000, 0.0001136100000000 ] - [ 0.0000809600000000, -0.0002299100000000, 0.0003149300000000 ] - [ 0.0000804300000000, -0.0000836600000000, 0.0002775000000000 ] - [ 0.0012353900000000, 0.0003449100000000, 0.0000900600000000 ] - [ 0.0003802600000000, 0.0002104700000000, 0.0008639600000000 ] - [ -0.1112264500000000, -0.0507396700000000, 0.1301615200000000 ] - [ -0.0004289100000000, 0.0003849700000000, -0.0000263700000000 ] - [ -0.0001582300000000, 0.0004333400000000, -0.0005757400000000 ] - [ -0.0002548300000000, 0.0003766400000000, -0.0006562700000000 ] - [ 0.0004575200000000, -0.0004319100000000, -0.0001404300000000 ] - [ -0.0001804000000000, -0.0004362700000000, -0.0007978300000000 ] - [ -0.0000172300000000, 0.0001200800000000, 0.0006404700000000 ] - [ 0.0006113600000000, -0.0002219800000000, -0.0013105400000000 ] - [ -0.0005511500000000, -0.0003503000000000, 0.0008304900000000 ] - [ -0.0004754000000000, -0.0004201400000000, 0.0005767000000000 ] - [ 0.0005056300000000, -0.0002305300000000, 0.0009134700000000 ] - [ 0.0003117200000000, -0.0002545500000000, 0.0003830600000000 ] - [ 0.0002778300000000, 0.0003359500000000, -0.0005327700000000 ] - [ 0.0002780800000000, 0.0004276200000000, -0.0007276100000000 ] - [ 0.0001173300000000, -0.0001657400000000, -0.0001552400000000 ] - [ 0.0000156500000000, -0.0001936200000000, -0.0003499100000000 ] - [ -0.0000495200000000, -0.0003218400000000, 0.0015934900000000 ] - [ 0.0002881000000000, -0.0002483900000000, -0.0004855000000000 ] - [ 0.0003628700000000, 0.0002026000000000, -0.0007500300000000 ] - [ -0.0001685400000000, -0.0002713200000000, -0.0001482100000000 ] - [ 0.0006703500000000, 0.0006837300000000, 0.0001478400000000 ] - [ 0.0002379200000000, 0.0003147900000000, -0.0006231800000000 ] - [ -0.0006877100000000, -0.0004223500000000, 0.0004527700000000 ] - [ -0.0001339800000000, -0.0006605300000000, -0.0001664800000000 ] - [ 0.0004679000000000, 0.0003142900000000, 0.0000451300000000 ] - [ 0.0004843200000000, 0.0001917400000000, -0.0002007300000000 ] - [ 0.0000558400000000, -0.0001931100000000, -0.0002494400000000 ] - [ 0.0001243000000000, -0.0001609800000000, -0.0003103900000000 ] - [ 0.0000558100000000, 0.0004080500000000, 0.0001387400000000 ] - [ 0.0001113200000000, 0.0002051100000000, 0.0000118200000000 ] - [ 0.0003837600000000, -0.0001703900000000, 0.0001007500000000 ] - [ 0.0001481800000000, -0.0003747600000000, 0.0006570000000000 ] - [ -0.0009738900000000, -0.0006002000000000, 0.0009235900000000 ] - [ -0.0001571100000000, -0.0005258000000000, 0.0001680600000000 ] - [ -0.0002143400000000, -0.0000749900000000, 0.0001544100000000 ] - [ -0.0002494700000000, 0.0005507800000000, 0.0000353500000000 ] - [ 0.0002512400000000, 0.0007761300000000, 0.0004931500000000 ] - [ -0.0000059300000000, 0.0002045800000000, 0.0001252600000000 ] - [ -0.0004851700000000, 0.0003104800000000, 0.0006510200000000 ] - [ -0.0003255200000000, 0.0005733600000000, 0.0000224000000000 ] - [ 0.0001557600000000, 0.0001910600000000, -0.0002635400000000 ] - [ 0.0003936300000000, 0.0002658400000000, -0.0001440700000000 ] - [ 0.0004407700000000, -0.0007544200000000, 0.0000056200000000 ] - [ 0.0002334400000000, -0.0004125500000000, -0.0001572700000000 ] - [ -0.0000383300000000, -0.0012700900000000, 0.0001491200000000 ] - [ 0.0000028800000000, -0.0000484900000000, -0.0001477100000000 ] - [ 0.0001219700000000, 0.0007180000000000, -0.0002033200000000 ] - [ 0.0000384300000000, 0.0004837500000000, -0.0005586500000000 ] - [ -0.0049306100000000, 0.0042173600000000, -0.0115975800000000 ] - [ -0.0001806700000000, -0.0003695000000000, -0.0003601300000000 ] - [ 0.0005410400000000, -0.0000684700000000, 0.0000675300000000 ] - [ -0.0000544400000000, 0.0003019200000000, -0.0002127300000000 ] - [ 0.0003488000000000, -0.0005920800000000, -0.0003702100000000 ] - [ 0.0000237700000000, -0.0004505400000000, -0.0005373400000000 ] - [ 0.0011188500000000, 0.0007892700000000, 0.0005790300000000 ] - [ 0.0000616200000000, 0.0004199000000000, 0.0002641300000000 ] - [ -0.0009285800000000, 0.0005412200000000, 0.0000077900000000 ] - [ 0.0000805900000000, -0.0038089100000000, -0.0040342300000000 ] - [ -0.0000597200000000, -0.0004433100000000, -0.0000252200000000 ] - [ -0.0000271000000000, -0.0005258300000000, -0.0001532800000000 ] - [ 0.0000551000000000, 0.0004506800000000, -0.0003773800000000 ] - [ 0.0000717200000000, 0.0003791500000000, -0.0004844400000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004685000000000, 0.0005886500000000, 0.0004253100000000 ] - [ 0.0004942200000000, 0.0002341500000000, 0.0002338300000000 ] - [ -0.0004671300000000, 0.0003619800000000, 0.0002771000000000 ] - [ -0.0005166100000000, 0.0002910300000000, 0.0003527900000000 ] - [ -0.0024475400000000, 0.0001296500000000, -0.0011685600000000 ] - [ 0.0002926100000000, 0.0004076600000000, 0.0000146800000000 ] - [ -0.0002317000000000, 0.0006330900000000, -0.0002681900000000 ] - [ -0.0001911600000000, 0.0006144700000000, -0.0004591800000000 ] - [ 0.0020565700000000, 0.0022447200000000, 0.0021113200000000 ] - [ -0.0000013200000000, 0.0000026500000000, 0.0003602600000000 ] - [ 0.0001222400000000, 0.0001429000000000, -0.0006148100000000 ] - [ 0.0000209400000000, 0.0000281300000000, -0.0005994400000000 ] - [ -0.0001338700000000, 0.0004001700000000, -0.0004280100000000 ] - [ -0.0005401200000000, 0.0000437800000000, -0.0003568000000000 ] - [ 0.0004720700000000, 0.0008215500000000, -0.0002505700000000 ] - [ -0.0002190700000000, -0.0001981200000000, 0.0006459200000000 ] - [ 0.0001640300000000, 0.0006262000000000, -0.0003245100000000 ] - [ 0.0002089200000000, 0.0005154600000000, -0.0004081900000000 ] - [ 0.0005607800000000, -0.0001118800000000, -0.0002673500000000 ] - [ 0.0005227300000000, -0.0001142700000000, -0.0003563800000000 ] - [ -0.0005874500000000, 0.0000281300000000, -0.0002652400000000 ] - [ -0.0004990200000000, -0.0001635500000000, -0.0003585000000000 ] - [ -0.0000569100000000, -0.0003823900000000, 0.0003597500000000 ] - [ -0.0001726500000000, -0.0004839500000000, 0.0003442000000000 ] - [ 0.0008875800000000, 0.0022554300000000, -0.0005918800000000 ] - [ -0.0002360400000000, -0.0004925900000000, -0.0004662300000000 ] - [ 0.0000251500000000, -0.0006123600000000, 0.0008195300000000 ] - [ 0.0001293800000000, -0.0003918900000000, 0.0001882700000000 ] - [ 0.0002151200000000, -0.0005622100000000, -0.0002936700000000 ] - [ 0.0001279500000000, -0.0004492700000000, -0.0004487000000000 ] - [ -0.0023419500000000, -0.0008148500000000, 0.0010155000000000 ] - [ -0.0005146900000000, -0.0002341800000000, 0.0001555200000000 ] - [ 0.0000905900000000, 0.0000907100000000, -0.0004913500000000 ] - [ 0.0000261300000000, 0.0000618200000000, -0.0006526700000000 ] - [ -0.0000798800000000, 0.0003149500000000, 0.0004851700000000 ] - [ -0.0001250900000000, 0.0004348000000000, 0.0002448600000000 ] - [ 0.0006231600000000, -0.0000166400000000, -0.0001740800000000 ] - [ 0.0005569400000000, 0.0001508400000000, -0.0004058900000000 ] - [ 0.0002118200000000, -0.0009528900000000, 0.0003169500000000 ] - [ 0.0003255800000000, 0.0001391400000000, -0.0006204300000000 ] - [ -0.0153288700000000, -0.0114619300000000, 0.0144975300000000 ] - [ 0.0000765000000000, 0.0000340000000000, -0.0004930200000000 ] - [ 0.0001240500000000, 0.0001726900000000, -0.0002101900000000 ] - [ -0.0000930700000000, 0.0001831800000000, -0.0002751000000000 ] - [ -0.0436311500000000, -0.0740305800000000, 0.0453276500000000 ] - [ -0.0000171900000000, 0.0001518000000000, 0.0002296500000000 ] - [ -0.0000221300000000, -0.0002456500000000, -0.0000937000000000 ] - [ -0.0000829600000000, -0.0001588700000000, -0.0003050900000000 ] - [ 0.0001037000000000, 0.0001222600000000, -0.0003960100000000 ] - [ 0.0000932600000000, 0.0001300100000000, -0.0004139400000000 ] - [ 0.0003688500000000, -0.0000750400000000, -0.0001602400000000 ] - [ 0.0001777900000000, -0.0000825500000000, -0.0005692600000000 ] - [ 0.0000678200000000, -0.0002074800000000, 0.0002335000000000 ] - [ 0.0000838000000000, -0.0002815600000000, 0.0001230000000000 ] - [ 0.0002543400000000, 0.0000234100000000, 0.0005735000000000 ] - [ 0.0000750900000000, -0.0001165500000000, 0.0003609100000000 ] - [ -0.0000131200000000, -0.0001444400000000, -0.0000097200000000 ] - [ 0.0000141900000000, -0.0000625800000000, -0.0001070700000000 ] - [ 0.0000866500000000, 0.0002810800000000, 0.0001596100000000 ] - [ 0.0000831200000000, 0.0002973400000000, 0.0001418800000000 ] - [ 0.0002607000000000, 0.0000971900000000, 0.0002806300000000 ] - [ 0.0000542600000000, 0.0000975900000000, 0.0003911600000000 ] - [ -0.0000422400000000, -0.0001089300000000, -0.0004165400000000 ] - [ -0.0000757900000000, -0.0001302100000000, -0.0004028300000000 ] - [ -0.0000738400000000, 0.0004664800000000, 0.0001059900000000 ] - [ -0.0000155300000000, 0.0001267700000000, 0.0000458800000000 ] - [ -0.0000457900000000, 0.0000350500000000, -0.0001125700000000 ] - [ 0.0000250200000000, -0.0001598300000000, -0.0000742800000000 ] - [ -0.0002205600000000, -0.0000275000000000, 0.0004181800000000 ] - [ -0.0000846600000000, -0.0002803600000000, 0.0001191600000000 ] - [ 0.0001068100000000, 0.0001612500000000, -0.0006447900000000 ] - [ 0.0000789800000000, -0.0002811500000000, -0.0002291400000000 ] - [ -0.0000617200000000, 0.0001498500000000, -0.0003500900000000 ] - [ -0.0000968800000000, 0.0001115400000000, -0.0004289800000000 ] - [ -0.0000585400000000, 0.0004232500000000, 0.0000755800000000 ] - [ -0.0000786300000000, 0.0002963600000000, 0.0001199300000000 ] - [ 0.0000267700000000, 0.0005956100000000, 0.0000426800000000 ] - [ -0.0000137100000000, -0.0000504000000000, 0.0000808700000000 ] - [ -0.0000737100000000, -0.0000938800000000, 0.0003408500000000 ] - [ -0.0002221500000000, -0.0000927300000000, 0.0005852300000000 ] - [ -0.0001067000000000, 0.0005707900000000, 0.0006804200000000 ] - [ 0.0003393200000000, 0.0004460900000000, 0.0007095300000000 ] - [ 0.0623615400000000, 0.0665304700000000, -0.0669709800000000 ] - [ -0.0002851200000000, 0.0004828200000000, 0.0009971900000000 ] - [ -0.0003401900000000, 0.0002690100000000, -0.0006566400000000 ] - [ -0.0003120800000000, 0.0003240600000000, -0.0005997700000000 ] - [ -0.0002827200000000, -0.0003489300000000, -0.0006399600000000 ] - [ -0.0003364200000000, -0.0003058200000000, -0.0005686700000000 ] - [ 0.0000535300000000, -0.0002795600000000, -0.0014282900000000 ] - [ 0.0002173100000000, -0.0004115800000000, -0.0003908700000000 ] - [ -0.0002915500000000, -0.0007470000000000, 0.0009371500000000 ] - [ -0.0002115000000000, -0.0003839500000000, 0.0005648700000000 ] - [ 0.0001522000000000, -0.0005235100000000, 0.0004622100000000 ] - [ 0.0002994600000000, -0.0004406000000000, 0.0007515500000000 ] - [ 0.0003121200000000, 0.0002009000000000, -0.0006390200000000 ] - [ 0.0003101800000000, 0.0002899000000000, -0.0005712900000000 ] - [ -0.0000854600000000, -0.0003387200000000, -0.0003502200000000 ] - [ -0.0000656900000000, -0.0002625200000000, -0.0002423300000000 ] - [ 0.0003085200000000, 0.0002941600000000, 0.0001653900000000 ] - [ -0.0000971400000000, -0.0001228700000000, 0.0005666000000000 ] - [ -0.0000356400000000, -0.0003729700000000, -0.0001887800000000 ] - [ 0.0001167700000000, -0.0005011400000000, -0.0006026300000000 ] - [ -0.0003359200000000, 0.0001740100000000, -0.0004501000000000 ] - [ -0.0000028300000000, 0.0002059400000000, -0.0001432200000000 ] - [ 0.0000835700000000, -0.0008774300000000, 0.0002942400000000 ] - [ -0.0002154400000000, -0.0002573200000000, 0.0001363300000000 ] - [ 0.0003125200000000, 0.0003997700000000, 0.0000012200000000 ] - [ 0.0000647400000000, 0.0004866200000000, -0.0000521600000000 ] - [ 0.0000516500000000, -0.0003117900000000, -0.0002935100000000 ] - [ 0.0000329600000000, -0.0002981900000000, -0.0002749600000000 ] - [ 0.0001976200000000, -0.0000857400000000, 0.0000968400000000 ] - [ 0.0002014700000000, 0.0003594700000000, 0.0000935900000000 ] - [ -0.0000911900000000, -0.0005311300000000, 0.0005788000000000 ] - [ -0.0000614700000000, -0.0004187000000000, 0.0002367700000000 ] - [ 0.0003584100000000, -0.0015674200000000, 0.0006425100000000 ] - [ -0.0000093500000000, -0.0003551700000000, 0.0005580600000000 ] - [ -0.0001236200000000, 0.0000081600000000, 0.0000356800000000 ] - [ -0.0001607700000000, 0.0002517200000000, 0.0001270500000000 ] - [ -0.0001633000000000, -0.0001660000000000, 0.0002785000000000 ] - [ 0.0000684800000000, 0.0002322700000000, 0.0003576900000000 ] - [ 0.0001388600000000, 0.0000460400000000, -0.0000900800000000 ] - [ -0.0000297400000000, 0.0000731300000000, 0.0004913500000000 ] - [ -0.0001015700000000, 0.0002758300000000, -0.0003202700000000 ] - [ -0.0001718400000000, 0.0001525000000000, -0.0001925600000000 ] - [ 0.0001836800000000, -0.0002939400000000, -0.0001681700000000 ] - [ 0.0001749900000000, -0.0003313300000000, -0.0000332000000000 ] - [ 0.0004608600000000, -0.0006865100000000, -0.0003047000000000 ] - [ 0.0002261700000000, -0.0004672400000000, 0.0002053800000000 ] - [ -0.0001206500000000, -0.0000476200000000, -0.0005747600000000 ] - [ 0.0000428000000000, 0.0003666500000000, -0.0003368300000000 ] - [ -0.0035706200000000, 0.0110621800000000, 0.0055784600000000 ] - [ -0.0000061400000000, -0.0001786300000000, 0.0005717700000000 ] - [ -0.0001828200000000, 0.0005541100000000, -0.0003106400000000 ] - [ -0.0002225300000000, 0.0004099100000000, -0.0000003000000000 ] - [ -0.0000401900000000, -0.0004506800000000, -0.0005034700000000 ] - [ -0.0000520400000000, -0.0004126300000000, -0.0003288500000000 ] - [ -0.0004314700000000, 0.0006183600000000, 0.0003243000000000 ] - [ 0.0000384900000000, 0.0004731200000000, 0.0005400100000000 ] - [ 0.0001127100000000, 0.0004933100000000, 0.0009628500000000 ] - [ 0.0007332200000000, 0.0052509300000000, 0.0045766200000000 ] - [ -0.0001378300000000, -0.0004222300000000, -0.0000444900000000 ] - [ -0.0002041900000000, -0.0002463000000000, -0.0001005000000000 ] - [ -0.0000510300000000, 0.0003249600000000, -0.0003935900000000 ] - [ -0.0000676600000000, 0.0003724600000000, -0.0003983100000000 ]- atom: 45 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005471500000000, -0.0002322100000000, 0.0002031300000000 ] - [ 0.0005208000000000, 0.0001230100000000, 0.0003942000000000 ] - [ -0.0005472300000000, -0.0000056900000000, 0.0003503100000000 ] - [ -0.0004976000000000, 0.0000660400000000, 0.0002763300000000 ] - [ 0.0028420000000000, 0.0007988400000000, 0.0018933800000000 ] - [ 0.0001076400000000, 0.0005382400000000, 0.0007097200000000 ] - [ -0.0001703900000000, 0.0003143800000000, -0.0004588700000000 ] - [ -0.0002109500000000, 0.0003342000000000, -0.0002640400000000 ] - [ -0.0020248100000000, -0.0022272300000000, -0.0009201900000000 ] - [ 0.0000014400000000, -0.0000032600000000, 0.0008163700000000 ] - [ -0.0001233700000000, -0.0001409600000000, -0.0005601500000000 ] - [ -0.0000210000000000, -0.0000277700000000, -0.0005774600000000 ] - [ -0.0008766300000000, -0.0000385900000000, -0.0002016700000000 ] - [ -0.0004749500000000, 0.0003143200000000, -0.0002716300000000 ] - [ -0.0004700000000000, -0.0008200900000000, 0.0014224400000000 ] - [ 0.0002205600000000, 0.0001964200000000, 0.0005308400000000 ] - [ 0.0002392300000000, 0.0003219900000000, -0.0004000700000000 ] - [ 0.0001929400000000, 0.0004330500000000, -0.0003170000000000 ] - [ 0.0004542000000000, -0.0002459300000000, -0.0003608900000000 ] - [ 0.0004924200000000, -0.0002433300000000, -0.0002721300000000 ] - [ -0.0004290500000000, -0.0003865400000000, -0.0003636800000000 ] - [ -0.0005163000000000, -0.0001938800000000, -0.0002696200000000 ] - [ -0.0003436500000000, -0.0005666700000000, 0.0003650200000000 ] - [ -0.0002284100000000, -0.0004647500000000, 0.0003806000000000 ] - [ -0.0013129000000000, -0.0032389700000000, -0.0001265100000000 ] - [ -0.0001656000000000, -0.0004548200000000, -0.0002597500000000 ] - [ 0.0003731500000000, -0.0003358500000000, -0.0000940300000000 ] - [ 0.0002716900000000, -0.0005575000000000, 0.0005370500000000 ] - [ 0.0001878300000000, -0.0003855200000000, -0.0004318300000000 ] - [ 0.0002744900000000, -0.0004975800000000, -0.0002755100000000 ] - [ 0.0013336700000000, 0.0004721200000000, -0.0003821200000000 ] - [ -0.0005004200000000, -0.0001227600000000, 0.0004718300000000 ] - [ -0.0000917800000000, -0.0000900900000000, -0.0006853200000000 ] - [ -0.0000261600000000, -0.0000604300000000, -0.0005238200000000 ] - [ -0.0003200700000000, 0.0006318100000000, 0.0002400800000000 ] - [ -0.0002761200000000, 0.0005134200000000, 0.0004801100000000 ] - [ 0.0003932300000000, 0.0003752300000000, -0.0004526900000000 ] - [ 0.0004585700000000, 0.0002064700000000, -0.0002239000000000 ] - [ 0.0008024000000000, 0.0006007800000000, 0.0003082200000000 ] - [ 0.0006844800000000, -0.0004903200000000, 0.0012450400000000 ] - [ 0.0156990000000000, 0.0119391000000000, -0.0147235500000000 ] - [ 0.0000918600000000, 0.0004645300000000, 0.0001244600000000 ] - [ -0.0002928900000000, 0.0003256900000000, -0.0001584100000000 ] - [ -0.0000754100000000, 0.0003140500000000, -0.0000947300000000 ] - [ 0.0435184500000000, 0.0726995700000000, -0.0444753500000000 ] - [ -0.0001802400000000, 0.0000645800000000, 0.0006025900000000 ] - [ -0.0001459600000000, -0.0002520700000000, -0.0002753200000000 ] - [ -0.0000856700000000, -0.0003391600000000, -0.0000641800000000 ] - [ 0.0000925700000000, 0.0000949100000000, -0.0004352600000000 ] - [ 0.0001050300000000, 0.0000860000000000, -0.0004202400000000 ] - [ -0.0001748600000000, -0.0001399900000000, -0.0006712500000000 ] - [ 0.0000212100000000, -0.0001337800000000, -0.0002658400000000 ] - [ 0.0001010200000000, -0.0002880200000000, 0.0001381500000000 ] - [ 0.0000853300000000, -0.0002167100000000, 0.0002460900000000 ] - [ -0.0000561200000000, -0.0002397600000000, 0.0002592100000000 ] - [ 0.0001230500000000, -0.0000997800000000, 0.0004725700000000 ] - [ 0.0000136300000000, 0.0001401700000000, -0.0001372800000000 ] - [ -0.0000136900000000, 0.0000584200000000, -0.0000396400000000 ] - [ 0.0000822800000000, 0.0002169800000000, 0.0002097000000000 ] - [ 0.0000857000000000, 0.0002005000000000, 0.0002277500000000 ] - [ -0.0000619600000000, 0.0001190400000000, 0.0005535200000000 ] - [ 0.0001419800000000, 0.0001195300000000, 0.0004394000000000 ] - [ -0.0001539200000000, -0.0001067500000000, -0.0004155800000000 ] - [ -0.0001209000000000, -0.0000868400000000, -0.0004295600000000 ] - [ 0.0000749400000000, -0.0004713800000000, 0.0000403700000000 ] - [ 0.0000160700000000, -0.0001303800000000, 0.0001010700000000 ] - [ 0.0000457600000000, -0.0000412100000000, -0.0000336900000000 ] - [ -0.0000251400000000, 0.0001601700000000, -0.0000725400000000 ] - [ 0.0000510800000000, -0.0004715400000000, -0.0000493500000000 ] - [ -0.0000838600000000, -0.0002132800000000, 0.0002504600000000 ] - [ 0.0000620600000000, -0.0006557500000000, 0.0002704100000000 ] - [ 0.0000895200000000, -0.0002169500000000, -0.0001393200000000 ] - [ -0.0001364700000000, 0.0000664000000000, -0.0004838400000000 ] - [ -0.0001010600000000, 0.0001048700000000, -0.0004043500000000 ] - [ -0.0001110400000000, 0.0000725800000000, 0.0002959000000000 ] - [ -0.0000900800000000, 0.0002020800000000, 0.0002488800000000 ] - [ -0.0000254400000000, -0.0005918100000000, 0.0001049400000000 ] - [ 0.0000137100000000, 0.0000498600000000, 0.0000654300000000 ] - [ -0.0001228300000000, -0.0001235400000000, 0.0004903700000000 ] - [ 0.0000228600000000, -0.0001226500000000, 0.0002500900000000 ] - [ 0.0007110900000000, 0.0001676300000000, 0.0005764000000000 ] - [ 0.0002681300000000, 0.0002921400000000, 0.0005506700000000 ] - [ -0.0632339900000000, -0.0642968800000000, 0.0680450900000000 ] - [ -0.0003211800000000, 0.0002556600000000, 0.0002617700000000 ] - [ -0.0002668200000000, 0.0004679900000000, -0.0006010000000000 ] - [ -0.0002947300000000, 0.0004137100000000, -0.0006585600000000 ] - [ -0.0003254000000000, -0.0003927700000000, -0.0006208100000000 ] - [ -0.0002726300000000, -0.0004289700000000, -0.0006899900000000 ] - [ 0.0005600500000000, -0.0004603300000000, 0.0001715400000000 ] - [ 0.0003890000000000, -0.0003292900000000, -0.0008636900000000 ] - [ -0.0003151900000000, 0.0000063700000000, 0.0003262300000000 ] - [ -0.0003932900000000, -0.0003561000000000, 0.0006908000000000 ] - [ 0.0004531900000000, -0.0002153700000000, 0.0007964400000000 ] - [ 0.0003063400000000, -0.0002974900000000, 0.0005068100000000 ] - [ 0.0002967400000000, 0.0005373000000000, -0.0006217500000000 ] - [ 0.0002965100000000, 0.0004482600000000, -0.0006853800000000 ] - [ -0.0000126000000000, -0.0001071500000000, -0.0002092300000000 ] - [ -0.0000328300000000, -0.0001837100000000, -0.0003170300000000 ] - [ -0.0002033200000000, -0.0007379200000000, 0.0003985100000000 ] - [ 0.0001957000000000, -0.0003237000000000, -0.0000066800000000 ] - [ 0.0001237000000000, -0.0004748000000000, -0.0006480600000000 ] - [ -0.0000304800000000, -0.0003402500000000, -0.0002295300000000 ] - [ 0.0004377400000000, 0.0002660700000000, -0.0001116100000000 ] - [ 0.0001006900000000, 0.0002393700000000, -0.0004141700000000 ] - [ -0.0004474300000000, 0.0001642900000000, -0.0001262900000000 ] - [ -0.0001443700000000, -0.0004578400000000, 0.0000371700000000 ] - [ 0.0000461600000000, 0.0003146700000000, -0.0001747600000000 ] - [ 0.0002954000000000, 0.0002346400000000, -0.0001186300000000 ] - [ 0.0000475700000000, -0.0001339500000000, -0.0002652300000000 ] - [ 0.0000663000000000, -0.0001485600000000, -0.0002852800000000 ] - [ 0.0001620400000000, 0.0008101900000000, 0.0000747800000000 ] - [ 0.0001571300000000, 0.0003555100000000, 0.0000794900000000 ] - [ 0.0001771300000000, -0.0003084200000000, 0.0002538000000000 ] - [ 0.0001461800000000, -0.0004203300000000, 0.0005951000000000 ] - [ -0.0004391000000000, 0.0007201100000000, 0.0001950700000000 ] - [ -0.0000759500000000, -0.0004840900000000, 0.0002723500000000 ] - [ -0.0002374900000000, 0.0007127700000000, 0.0001370100000000 ] - [ -0.0001991700000000, 0.0004618700000000, 0.0000448500000000 ] - [ 0.0002609900000000, 0.0006124300000000, 0.0002824200000000 ] - [ 0.0000298900000000, 0.0002141000000000, 0.0002017400000000 ] - [ -0.0002379400000000, 0.0003993600000000, 0.0006485400000000 ] - [ -0.0000700700000000, 0.0003747700000000, 0.0000695700000000 ] - [ 0.0000038200000000, 0.0001694800000000, -0.0002380700000000 ] - [ 0.0000696500000000, 0.0002900000000000, -0.0003661000000000 ] - [ 0.0001760100000000, -0.0004159200000000, -0.0000036900000000 ] - [ 0.0001857900000000, -0.0003872000000000, -0.0001390600000000 ] - [ -0.0001074900000000, -0.0000238900000000, 0.0004817800000000 ] - [ 0.0001348000000000, -0.0002578100000000, -0.0000316500000000 ] - [ 0.0002109600000000, 0.0008945700000000, -0.0002557000000000 ] - [ 0.0000431700000000, 0.0004731300000000, -0.0004952100000000 ] - [ 0.0034328300000000, -0.0113906400000000, -0.0049581600000000 ] - [ -0.0000929200000000, -0.0002663000000000, -0.0000110500000000 ] - [ -0.0001792400000000, 0.0001661900000000, 0.0001366100000000 ] - [ -0.0001364500000000, 0.0003063000000000, -0.0001725100000000 ] - [ -0.0000461100000000, -0.0003908300000000, -0.0003304300000000 ] - [ -0.0000341000000000, -0.0004287500000000, -0.0005046600000000 ] - [ 0.0005169800000000, 0.0002221000000000, 0.0005077800000000 ] - [ 0.0000471700000000, 0.0003678600000000, 0.0002932000000000 ] - [ -0.0001970800000000, 0.0003464600000000, -0.0001338400000000 ] - [ -0.0008213500000000, -0.0044364500000000, -0.0038063800000000 ] - [ -0.0002224000000000, -0.0002939300000000, -0.0001284200000000 ] - [ -0.0001541000000000, -0.0004657500000000, -0.0000723600000000 ] - [ -0.0000352500000000, 0.0005147700000000, -0.0004398400000000 ] - [ -0.0000183900000000, 0.0004680200000000, -0.0004345700000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006557700000000, -0.0000910100000000, -0.0000887000000000 ] - [ 0.0005512300000000, 0.0001129000000000, 0.0006448300000000 ] - [ -0.0006247400000000, -0.0001301900000000, 0.0003605400000000 ] - [ -0.0004300100000000, 0.0001295300000000, 0.0003095600000000 ] - [ 0.0053945500000000, -0.0014231400000000, 0.0004039400000000 ] - [ 0.0000090700000000, 0.0007345500000000, 0.0014595600000000 ] - [ -0.0000528900000000, 0.0005180000000000, -0.0004815300000000 ] - [ -0.0001444600000000, 0.0001365000000000, -0.0001734600000000 ] - [ 0.0010371000000000, 0.0003311200000000, -0.0026734500000000 ] - [ 0.0000148400000000, -0.0000878900000000, 0.0014085400000000 ] - [ -0.0003348100000000, -0.0003886400000000, -0.0007969200000000 ] - [ 0.0000029900000000, 0.0000193600000000, -0.0003849900000000 ] - [ -0.0026947600000000, -0.0003742200000000, 0.0002281400000000 ] - [ -0.0002731600000000, 0.0003107000000000, 0.0001197800000000 ] - [ -0.0010090100000000, -0.0025334000000000, 0.0021993400000000 ] - [ 0.0005670100000000, 0.0006077000000000, 0.0010339900000000 ] - [ 0.0001558600000000, 0.0004272600000000, -0.0006183100000000 ] - [ 0.0001610200000000, 0.0004309700000000, -0.0001359300000000 ] - [ 0.0003594900000000, -0.0001738700000000, -0.0004477600000000 ] - [ 0.0004511700000000, -0.0002801000000000, -0.0001752200000000 ] - [ -0.0004283000000000, -0.0003760600000000, -0.0005667700000000 ] - [ -0.0005524700000000, -0.0001448100000000, -0.0000812000000000 ] - [ -0.0005582800000000, -0.0007407200000000, 0.0001617500000000 ] - [ -0.0002643300000000, -0.0004140000000000, 0.0005584400000000 ] - [ 0.0000207400000000, -0.0023599700000000, -0.0025148100000000 ] - [ -0.0000799200000000, -0.0004119200000000, 0.0002605400000000 ] - [ -0.0000047700000000, 0.0006765100000000, -0.0000769500000000 ] - [ 0.0004127500000000, -0.0007293100000000, 0.0007806700000000 ] - [ -0.0001399200000000, -0.0001143700000000, -0.0002920800000000 ] - [ 0.0003179600000000, -0.0006120900000000, -0.0003007100000000 ] - [ -0.0010197200000000, 0.0011330500000000, -0.0030294800000000 ] - [ -0.0004964100000000, -0.0001016400000000, 0.0010423000000000 ] - [ -0.0000632700000000, 0.0000272000000000, -0.0008552300000000 ] - [ -0.0001390200000000, -0.0002123000000000, -0.0003228300000000 ] - [ -0.0004773500000000, 0.0006363700000000, -0.0001051400000000 ] - [ -0.0004812300000000, 0.0004802600000000, 0.0007875100000000 ] - [ 0.0001196700000000, 0.0003928900000000, -0.0008534200000000 ] - [ 0.0003191700000000, 0.0001766300000000, 0.0001369500000000 ] - [ 0.0006417000000000, 0.0019620900000000, 0.0034338200000000 ] - [ 0.0015866900000000, -0.0012245900000000, 0.0030906800000000 ] - [ -0.0110456400000000, -0.0037462500000000, 0.0186537900000000 ] - [ 0.0001413600000000, 0.0007250100000000, 0.0007392400000000 ] - [ -0.0008466200000000, 0.0000215600000000, -0.0003914200000000 ] - [ -0.0000677800000000, 0.0005104100000000, 0.0001995200000000 ] - [ 0.1137315000000000, 0.0474646400000000, -0.1962427800000000 ] - [ -0.0004845500000000, -0.0000782800000000, 0.0012322900000000 ] - [ -0.0001141200000000, -0.0001172700000000, -0.0004236200000000 ] - [ -0.0000888000000000, -0.0005317400000000, 0.0002023600000000 ] - [ 0.0000994100000000, 0.0000876700000000, -0.0004891700000000 ] - [ 0.0000917400000000, 0.0001038400000000, -0.0003584300000000 ] - [ 0.0006724400000000, 0.0001479300000000, -0.0018555200000000 ] - [ -0.0003176600000000, -0.0002579700000000, 0.0003442800000000 ] - [ -0.0000489200000000, -0.0003983100000000, -0.0001322000000000 ] - [ 0.0000833000000000, -0.0001022500000000, 0.0004687400000000 ] - [ -0.0001627700000000, -0.0002625500000000, -0.0000511000000000 ] - [ 0.0002178300000000, -0.0000516100000000, 0.0006804200000000 ] - [ -0.0001025400000000, 0.0005985700000000, -0.0002644700000000 ] - [ -0.0000355300000000, 0.0000856000000000, 0.0000421100000000 ] - [ 0.0000588700000000, 0.0002532900000000, 0.0001852400000000 ] - [ 0.0000814300000000, 0.0001795700000000, 0.0002529000000000 ] - [ -0.0003280800000000, 0.0000826800000000, 0.0009384700000000 ] - [ 0.0005575900000000, -0.0000303700000000, 0.0009445900000000 ] - [ -0.0004904100000000, -0.0001080100000000, -0.0008324000000000 ] - [ -0.0000928600000000, -0.0000944600000000, -0.0002855900000000 ] - [ -0.0000155700000000, 0.0008260900000000, -0.0000503000000000 ] - [ 0.0000589500000000, -0.0004156700000000, 0.0001435800000000 ] - [ 0.0000565300000000, -0.0002316100000000, -0.0000261400000000 ] - [ -0.0000535200000000, 0.0005772300000000, -0.0000338500000000 ] - [ -0.0001198200000000, -0.0000221200000000, 0.0004788800000000 ] - [ -0.0001993000000000, -0.0003476800000000, 0.0006643400000000 ] - [ 0.0001589200000000, -0.0004668000000000, -0.0002120400000000 ] - [ 0.0000945500000000, -0.0002628500000000, 0.0000565600000000 ] - [ -0.0002232100000000, 0.0000408200000000, -0.0006319400000000 ] - [ -0.0000817900000000, 0.0001194000000000, -0.0003100300000000 ] - [ -0.0000874000000000, 0.0001771100000000, 0.0000634300000000 ] - [ -0.0000930400000000, 0.0001166200000000, 0.0004251700000000 ] - [ -0.0000223500000000, -0.0007543400000000, 0.0000364900000000 ] - [ 0.0000598000000000, 0.0004360400000000, 0.0001330200000000 ] - [ 0.0000381900000000, -0.0002733400000000, 0.0003735500000000 ] - [ -0.0000004700000000, -0.0000327100000000, 0.0003745600000000 ] - [ 0.0016892300000000, 0.0002714600000000, 0.0003638500000000 ] - [ -0.0000475500000000, 0.0003038400000000, 0.0000063200000000 ] - [ -0.1183119800000000, -0.0452790600000000, 0.1878032300000000 ] - [ -0.0003360400000000, 0.0002454800000000, -0.0008024200000000 ] - [ -0.0001600300000000, 0.0004917200000000, -0.0004810800000000 ] - [ -0.0002905600000000, 0.0004023100000000, -0.0007664100000000 ] - [ 0.0003194900000000, -0.0002943000000000, 0.0000496600000000 ] - [ -0.0002236400000000, -0.0005093600000000, -0.0010443100000000 ] - [ -0.0008951700000000, -0.0013339400000000, -0.0001596900000000 ] - [ 0.0007047000000000, -0.0001134600000000, -0.0018422800000000 ] - [ -0.0004789000000000, -0.0000674600000000, 0.0007417700000000 ] - [ -0.0004088100000000, -0.0004225100000000, 0.0004130100000000 ] - [ 0.0004931400000000, -0.0002959300000000, 0.0011344400000000 ] - [ 0.0002810600000000, -0.0002099900000000, 0.0001726100000000 ] - [ 0.0002688700000000, 0.0003761900000000, -0.0003576400000000 ] - [ 0.0002730800000000, 0.0005140300000000, -0.0009004100000000 ] - [ 0.0000739100000000, -0.0001015100000000, 0.0000040400000000 ] - [ -0.0000087600000000, -0.0001836200000000, -0.0004948700000000 ] - [ -0.0016898400000000, -0.0006208000000000, 0.0001272900000000 ] - [ 0.0006102500000000, -0.0002665400000000, -0.0007893600000000 ] - [ 0.0003912700000000, 0.0006180700000000, -0.0009251700000000 ] - [ -0.0001809900000000, -0.0007753000000000, -0.0007638000000000 ] - [ 0.0003688300000000, 0.0005186600000000, 0.0012935900000000 ] - [ 0.0002889200000000, 0.0003459500000000, -0.0010280100000000 ] - [ -0.0007856700000000, 0.0003684100000000, 0.0003380300000000 ] - [ -0.0000309300000000, -0.0008566400000000, -0.0003217700000000 ] - [ -0.0000173600000000, 0.0004306900000000, -0.0002012300000000 ] - [ 0.0005603700000000, -0.0001667700000000, -0.0003724900000000 ] - [ 0.0000253300000000, -0.0001825000000000, -0.0002886500000000 ] - [ 0.0001161000000000, -0.0000914200000000, -0.0002869900000000 ] - [ 0.0001208000000000, 0.0009080600000000, 0.0001905800000000 ] - [ 0.0001300800000000, 0.0001063100000000, -0.0000399900000000 ] - [ 0.0005230700000000, -0.0000210900000000, -0.0000415900000000 ] - [ 0.0000416900000000, -0.0005910100000000, 0.0006573000000000 ] - [ -0.0006392800000000, 0.0004223600000000, 0.0014571300000000 ] - [ -0.0001395000000000, -0.0005453700000000, -0.0001058400000000 ] - [ -0.0001787600000000, -0.0001259400000000, 0.0002546200000000 ] - [ -0.0002528700000000, 0.0006434700000000, -0.0000577800000000 ] - [ 0.0003225800000000, 0.0007857300000000, 0.0009769000000000 ] - [ -0.0000320400000000, 0.0001451800000000, -0.0001026800000000 ] - [ -0.0003680100000000, 0.0000885800000000, 0.0006138400000000 ] - [ -0.0003064400000000, 0.0007852400000000, -0.0002072800000000 ] - [ -0.0000172400000000, 0.0001134200000000, -0.0003413700000000 ] - [ 0.0006751500000000, 0.0006400900000000, -0.0003723900000000 ] - [ 0.0003366600000000, -0.0007122700000000, 0.0001958400000000 ] - [ 0.0001973700000000, -0.0004030200000000, -0.0002843300000000 ] - [ 0.0001757200000000, -0.0014443700000000, 0.0005464100000000 ] - [ -0.0000019600000000, 0.0000544500000000, -0.0003385800000000 ] - [ 0.0001849000000000, 0.0008249400000000, 0.0000185000000000 ] - [ 0.0000298700000000, 0.0005230900000000, -0.0007488800000000 ] - [ 0.0119195400000000, 0.0064316100000000, -0.0046040200000000 ] - [ -0.0000749400000000, -0.0003616300000000, -0.0009203500000000 ] - [ 0.0002015200000000, -0.0002421000000000, 0.0007211100000000 ] - [ -0.0000754100000000, 0.0003024300000000, -0.0004242400000000 ] - [ 0.0002001400000000, -0.0004457000000000, -0.0000579400000000 ] - [ 0.0000109000000000, -0.0004480000000000, -0.0007685100000000 ] - [ 0.0012611600000000, 0.0007372900000000, 0.0012564700000000 ] - [ 0.0000521800000000, 0.0002719300000000, -0.0001219500000000 ] - [ -0.0007669900000000, 0.0005883300000000, -0.0010577600000000 ] - [ 0.0004886000000000, -0.0024512200000000, -0.0042345900000000 ] - [ -0.0002319000000000, -0.0001409700000000, -0.0001133900000000 ] - [ -0.0000557400000000, -0.0007768600000000, -0.0001631300000000 ] - [ 0.0000214800000000, 0.0005651300000000, -0.0003853800000000 ] - [ 0.0000597600000000, 0.0003690000000000, -0.0005064600000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003547500000000, 0.0004548700000000, 0.0007225900000000 ] - [ 0.0004619100000000, 0.0002461700000000, -0.0000215700000000 ] - [ -0.0003881300000000, 0.0004938400000000, 0.0002666500000000 ] - [ -0.0005857100000000, 0.0002299500000000, 0.0003188600000000 ] - [ -0.0050708100000000, 0.0023919400000000, 0.0003468300000000 ] - [ 0.0003947500000000, 0.0002088600000000, -0.0007526600000000 ] - [ -0.0003519200000000, 0.0004308800000000, -0.0002401200000000 ] - [ -0.0002588800000000, 0.0008182900000000, -0.0005549400000000 ] - [ -0.0010495100000000, -0.0003141900000000, 0.0038868200000000 ] - [ -0.0000157000000000, 0.0000892300000000, -0.0002446600000000 ] - [ 0.0003419100000000, 0.0003953900000000, -0.0003769700000000 ] - [ -0.0000022800000000, -0.0000194800000000, -0.0007936400000000 ] - [ 0.0017329900000000, 0.0007432200000000, -0.0008727200000000 ] - [ -0.0007441900000000, 0.0000448100000000, -0.0007524000000000 ] - [ 0.0010239000000000, 0.0025782100000000, -0.0010545500000000 ] - [ -0.0005764900000000, -0.0006134200000000, 0.0001403200000000 ] - [ 0.0002468300000000, 0.0005223300000000, -0.0001026600000000 ] - [ 0.0002416800000000, 0.0005183600000000, -0.0005916400000000 ] - [ 0.0006583000000000, -0.0001831300000000, -0.0001789000000000 ] - [ 0.0005652100000000, -0.0000760500000000, -0.0004547700000000 ] - [ -0.0005872800000000, 0.0000211900000000, -0.0000579200000000 ] - [ -0.0004611700000000, -0.0002130900000000, -0.0005503700000000 ] - [ 0.0001648500000000, -0.0002026100000000, 0.0005647900000000 ] - [ -0.0001354100000000, -0.0005345500000000, 0.0001635700000000 ] - [ -0.0004248700000000, 0.0014666300000000, 0.0018172500000000 ] - [ -0.0003241400000000, -0.0005373700000000, -0.0009940800000000 ] - [ 0.0004079000000000, -0.0016433600000000, 0.0008057000000000 ] - [ -0.0000154400000000, -0.0002160500000000, -0.0000612600000000 ] - [ 0.0005471600000000, -0.0008405600000000, -0.0004336000000000 ] - [ 0.0000828400000000, -0.0003358800000000, -0.0004239400000000 ] - [ 0.0000114500000000, -0.0015191400000000, 0.0036963400000000 ] - [ -0.0005190500000000, -0.0002582800000000, -0.0004246800000000 ] - [ 0.0000660200000000, -0.0000267600000000, -0.0003162300000000 ] - [ 0.0001419200000000, 0.0002157900000000, -0.0008576000000000 ] - [ 0.0000856500000000, 0.0003099900000000, 0.0008364900000000 ] - [ 0.0000851900000000, 0.0004680900000000, -0.0000693500000000 ] - [ 0.0009051000000000, -0.0000387200000000, 0.0002338300000000 ] - [ 0.0006997500000000, 0.0001807700000000, -0.0007716400000000 ] - [ 0.0003667500000000, -0.0023588600000000, -0.0028578000000000 ] - [ -0.0005998800000000, 0.0008729700000000, -0.0024862700000000 ] - [ 0.0106945800000000, 0.0040478400000000, -0.0186754600000000 ] - [ 0.0000257600000000, -0.0002367800000000, -0.0011226500000000 ] - [ 0.0006916100000000, 0.0004760900000000, 0.0000224100000000 ] - [ -0.0001009700000000, -0.0000170800000000, -0.0005731800000000 ] - [ -0.1034389000000000, -0.0424697900000000, 0.1873021600000000 ] - [ 0.0002905100000000, 0.0002962400000000, -0.0004090100000000 ] - [ -0.0000535100000000, -0.0003782900000000, 0.0000561000000000 ] - [ -0.0000797600000000, 0.0000412300000000, -0.0005790100000000 ] - [ 0.0000997000000000, 0.0001285100000000, -0.0003450500000000 ] - [ 0.0001079800000000, 0.0001115900000000, -0.0004779400000000 ] - [ -0.0004767700000000, -0.0003643700000000, 0.0010438500000000 ] - [ 0.0005235400000000, 0.0000443300000000, -0.0011912000000000 ] - [ 0.0002199600000000, -0.0000945100000000, 0.0005070000000000 ] - [ 0.0000858500000000, -0.0003953400000000, -0.0001021900000000 ] - [ 0.0003665500000000, 0.0000503100000000, 0.0008934300000000 ] - [ -0.0000200800000000, -0.0001645000000000, 0.0001515000000000 ] - [ 0.0001053200000000, -0.0006089000000000, 0.0001200700000000 ] - [ 0.0000367200000000, -0.0000911200000000, -0.0001904400000000 ] - [ 0.0001103800000000, 0.0002421500000000, 0.0001850700000000 ] - [ 0.0000873800000000, 0.0003165600000000, 0.0001166500000000 ] - [ 0.0005341800000000, 0.0001327000000000, -0.0001120500000000 ] - [ -0.0003580500000000, 0.0002435700000000, -0.0001050600000000 ] - [ 0.0002985900000000, -0.0001079400000000, 0.0000047300000000 ] - [ -0.0001042700000000, -0.0001225100000000, -0.0005495600000000 ] - [ 0.0000148500000000, -0.0008347200000000, 0.0001989700000000 ] - [ -0.0000593000000000, 0.0004155200000000, 0.0000021900000000 ] - [ -0.0000569500000000, 0.0002281700000000, -0.0001207100000000 ] - [ 0.0000552300000000, -0.0005806400000000, -0.0001136300000000 ] - [ -0.0000503200000000, -0.0004735300000000, -0.0001084300000000 ] - [ 0.0000328900000000, -0.0001464900000000, -0.0003042200000000 ] - [ 0.0000076100000000, -0.0000249300000000, -0.0001576700000000 ] - [ 0.0000734400000000, -0.0002323000000000, -0.0004302300000000 ] - [ 0.0000260600000000, 0.0001758700000000, -0.0002003400000000 ] - [ -0.0001174800000000, 0.0000961200000000, -0.0005266600000000 ] - [ -0.0000811800000000, 0.0003207200000000, 0.0003074800000000 ] - [ -0.0000754900000000, 0.0003810300000000, -0.0000585900000000 ] - [ 0.0000221600000000, 0.0007696300000000, 0.0001102600000000 ] - [ -0.0000611100000000, -0.0004439900000000, 0.0000129400000000 ] - [ -0.0002399600000000, 0.0000604200000000, 0.0004622100000000 ] - [ -0.0002027000000000, -0.0001828400000000, 0.0004637300000000 ] - [ -0.0011140900000000, 0.0004794300000000, 0.0009009800000000 ] - [ 0.0006477700000000, 0.0004472600000000, 0.0012522400000000 ] - [ 0.1081522800000000, 0.0415031300000000, -0.1772874900000000 ] - [ -0.0002631800000000, 0.0005042900000000, 0.0020822300000000 ] - [ -0.0004441600000000, 0.0002508300000000, -0.0007795100000000 ] - [ -0.0003112300000000, 0.0003431300000000, -0.0004905000000000 ] - [ -0.0009326200000000, -0.0004533700000000, -0.0013190900000000 ] - [ -0.0003816500000000, -0.0002313500000000, -0.0002102500000000 ] - [ 0.0015139600000000, 0.0006000100000000, -0.0011172400000000 ] - [ -0.0001089500000000, -0.0006353000000000, 0.0006046600000000 ] - [ -0.0001182900000000, -0.0006845100000000, 0.0005161900000000 ] - [ -0.0001884100000000, -0.0003248600000000, 0.0008469200000000 ] - [ 0.0001032700000000, -0.0004549300000000, 0.0001174400000000 ] - [ 0.0003194300000000, -0.0005395300000000, 0.0010929500000000 ] - [ 0.0003331900000000, 0.0003679900000000, -0.0009044700000000 ] - [ 0.0003283300000000, 0.0002299800000000, -0.0003534900000000 ] - [ -0.0001770900000000, -0.0003500500000000, -0.0005692900000000 ] - [ -0.0000927900000000, -0.0002667700000000, -0.0000636700000000 ] - [ 0.0017943900000000, 0.0001768100000000, 0.0004185400000000 ] - [ -0.0005178300000000, -0.0001815600000000, 0.0013690600000000 ] - [ -0.0003132500000000, -0.0014733400000000, 0.0001029100000000 ] - [ 0.0002705100000000, -0.0000597500000000, -0.0000694800000000 ] - [ -0.0002791200000000, -0.0000761700000000, -0.0018762200000000 ] - [ -0.0001927600000000, 0.0001017400000000, 0.0004779000000000 ] - [ 0.0004349900000000, -0.0010901200000000, -0.0001688700000000 ] - [ -0.0003323400000000, 0.0001500600000000, 0.0005007900000000 ] - [ 0.0003790300000000, 0.0002820800000000, 0.0000285400000000 ] - [ -0.0002042600000000, 0.0008948700000000, 0.0002041100000000 ] - [ 0.0000753700000000, -0.0002677100000000, -0.0002732700000000 ] - [ -0.0000173200000000, -0.0003607500000000, -0.0002736800000000 ] - [ 0.0002444300000000, -0.0001870800000000, -0.0000182900000000 ] - [ 0.0002316100000000, 0.0006119400000000, 0.0002144600000000 ] - [ -0.0004457000000000, -0.0008226400000000, 0.0008829800000000 ] - [ 0.0000425700000000, -0.0002453200000000, 0.0001719700000000 ] - [ 0.0005682400000000, -0.0012664400000000, -0.0006389800000000 ] - [ 0.0000561500000000, -0.0002896300000000, 0.0009453100000000 ] - [ -0.0001822400000000, 0.0008481200000000, -0.0000848700000000 ] - [ -0.0001076900000000, 0.0000663100000000, 0.0002323700000000 ] - [ -0.0002269100000000, -0.0003486000000000, -0.0004236800000000 ] - [ 0.0001334500000000, 0.0003044100000000, 0.0006691700000000 ] - [ 0.0002741300000000, 0.0003599000000000, -0.0000586400000000 ] - [ 0.0002105200000000, -0.0003449600000000, 0.0007774800000000 ] - [ -0.0000846300000000, 0.0003379100000000, -0.0002191900000000 ] - [ -0.0007885200000000, -0.0001959700000000, -0.0001881900000000 ] - [ 0.0000211900000000, 0.0000065700000000, -0.0003717800000000 ] - [ 0.0001642500000000, -0.0003142000000000, 0.0001144100000000 ] - [ 0.0001879700000000, 0.0007448700000000, -0.0003809400000000 ] - [ 0.0003681400000000, -0.0007850500000000, 0.0005184600000000 ] - [ -0.0001025700000000, 0.0000025400000000, -0.0008593800000000 ] - [ 0.0000560600000000, 0.0003121700000000, -0.0000790100000000 ] - [ -0.0124083400000000, -0.0070974200000000, 0.0052717600000000 ] - [ -0.0000245600000000, -0.0000851400000000, 0.0014994900000000 ] - [ -0.0005725700000000, 0.0009672400000000, -0.0009052600000000 ] - [ -0.0002874100000000, 0.0004140300000000, 0.0002555700000000 ] - [ -0.0002911300000000, -0.0003901100000000, -0.0007807600000000 ] - [ -0.0000982900000000, -0.0003890000000000, -0.0000617900000000 ] - [ -0.0012003200000000, 0.0000939000000000, -0.0004345400000000 ] - [ 0.0000329600000000, 0.0005660100000000, 0.0009613500000000 ] - [ 0.0006968500000000, 0.0002455100000000, 0.0019103900000000 ] - [ -0.0005455200000000, 0.0033913400000000, 0.0051547900000000 ] - [ -0.0001306900000000, -0.0005785100000000, -0.0000600000000000 ] - [ -0.0003076000000000, 0.0000686600000000, -0.0000086200000000 ] - [ -0.0001092200000000, 0.0002697800000000, -0.0004489600000000 ] - [ -0.0001477800000000, 0.0004689400000000, -0.0003266400000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006715800000000, 0.0003018800000000, 0.0002892300000000 ] - [ 0.0005520300000000, 0.0001911100000000, 0.0003306800000000 ] - [ -0.0003524500000000, 0.0000963700000000, 0.0003963400000000 ] - [ -0.0003645200000000, 0.0001266200000000, 0.0002519200000000 ] - [ 0.0017464200000000, -0.0005405500000000, -0.0013374700000000 ] - [ 0.0001788000000000, 0.0004844600000000, 0.0005000100000000 ] - [ -0.0002210400000000, 0.0004247100000000, -0.0003532100000000 ] - [ -0.0002005800000000, 0.0004640800000000, -0.0003610800000000 ] - [ 0.0005211000000000, 0.0000154200000000, 0.0005886700000000 ] - [ 0.0000933100000000, 0.0000371900000000, 0.0005880600000000 ] - [ -0.0000955400000000, -0.0002169200000000, -0.0005884700000000 ] - [ -0.0000421800000000, -0.0000724400000000, -0.0005881000000000 ] - [ -0.0004189500000000, -0.0006658500000000, 0.0003406700000000 ] - [ -0.0005676100000000, 0.0001467000000000, -0.0004260000000000 ] - [ 0.0003456000000000, 0.0001036000000000, 0.0005872100000000 ] - [ 0.0002169200000000, 0.0000313300000000, 0.0005889200000000 ] - [ 0.0002720800000000, 0.0003080300000000, -0.0003563500000000 ] - [ 0.0002199400000000, 0.0004313200000000, -0.0003565300000000 ] - [ 0.0006012800000000, -0.0010239800000000, -0.0009719800000000 ] - [ 0.0004487200000000, -0.0002100900000000, -0.0002018500000000 ] - [ -0.0009779700000000, -0.0000062500000000, -0.0000863600000000 ] - [ -0.0006004700000000, -0.0001494200000000, -0.0003075600000000 ] - [ 0.0013440400000000, -0.0014745600000000, 0.0020447400000000 ] - [ -0.0002206900000000, -0.0004623100000000, 0.0002251500000000 ] - [ -0.0001312800000000, -0.0006397600000000, -0.0003687900000000 ] - [ -0.0001820200000000, -0.0005162800000000, -0.0003687700000000 ] - [ 0.0014437500000000, 0.0011401500000000, 0.0017693000000000 ] - [ 0.0001490000000000, -0.0003712000000000, 0.0002983500000000 ] - [ 0.0001814000000000, -0.0005230400000000, -0.0003719600000000 ] - [ 0.0002017100000000, -0.0004841000000000, -0.0003641600000000 ] - [ -0.0003436700000000, -0.0000574900000000, 0.0003391200000000 ] - [ -0.0004629600000000, -0.0001661200000000, 0.0002978300000000 ] - [ -0.0000568300000000, -0.0002020700000000, -0.0005877200000000 ] - [ -0.0000450000000000, -0.0000715500000000, -0.0005884300000000 ] - [ 0.0010344300000000, 0.0020730000000000, -0.0010213200000000 ] - [ -0.0002505700000000, 0.0005759000000000, 0.0004269000000000 ] - [ 0.0000460100000000, 0.0003528000000000, -0.0005394300000000 ] - [ 0.0004159400000000, 0.0002074100000000, -0.0003211800000000 ] - [ 0.0006625700000000, -0.0002616000000000, 0.0002313000000000 ] - [ 0.0006497200000000, -0.0002312400000000, 0.0003771000000000 ] - [ 0.0002624500000000, 0.0001873200000000, -0.0000840900000000 ] - [ 0.0001003900000000, 0.0001542500000000, -0.0003118900000000 ] - [ -0.0000343300000000, 0.0006527100000000, 0.0002453300000000 ] - [ -0.0000747400000000, 0.0002276700000000, -0.0002455600000000 ] - [ 0.0001241500000000, 0.0000945500000000, 0.0003127500000000 ] - [ -0.0000537500000000, 0.0001223900000000, 0.0003796400000000 ] - [ 0.0000931600000000, -0.0003099300000000, -0.0002850300000000 ] - [ -0.0000681400000000, -0.0003439800000000, -0.0000587300000000 ] - [ 0.0000125700000000, 0.0000827200000000, -0.0004372200000000 ] - [ 0.0000435500000000, 0.0001222500000000, -0.0003551800000000 ] - [ 0.0001034900000000, -0.0001833100000000, -0.0004289700000000 ] - [ 0.0000447400000000, -0.0001244300000000, -0.0003566700000000 ] - [ 0.0000656700000000, -0.0003190100000000, 0.0002054400000000 ] - [ 0.0000809800000000, -0.0002712000000000, 0.0001693600000000 ] - [ 0.0003211000000000, -0.0001214900000000, 0.0005199200000000 ] - [ 0.0001433700000000, -0.0000945700000000, 0.0004520900000000 ] - [ -0.0555888500000000, 0.0062439300000000, -0.0000742700000000 ] - [ -0.0000332400000000, 0.0000983700000000, -0.0000733600000000 ] - [ 0.0001030100000000, 0.0001403900000000, 0.0003674600000000 ] - [ 0.0001012300000000, 0.0002078300000000, 0.0001517600000000 ] - [ 0.0001866700000000, 0.0000831800000000, 0.0004707500000000 ] - [ 0.0001924600000000, 0.0001537100000000, 0.0003601400000000 ] - [ -0.0001822300000000, -0.0001347000000000, -0.0003931700000000 ] - [ -0.0001521100000000, -0.0000954500000000, -0.0004750800000000 ] - [ 0.0000234700000000, -0.0001066000000000, 0.0000733500000000 ] - [ 0.0000149200000000, -0.0000610100000000, 0.0000733400000000 ] - [ -0.0002061600000000, 0.0004054200000000, -0.0000710700000000 ] - [ -0.0002056900000000, 0.0002638500000000, -0.0000756200000000 ] - [ -0.0000658200000000, -0.0003594600000000, 0.0000015700000000 ] - [ -0.0000680400000000, -0.0002909900000000, 0.0002170700000000 ] - [ 0.0001340600000000, 0.0001587300000000, -0.0006209000000000 ] - [ 0.0000936100000000, -0.0002722100000000, -0.0001226600000000 ] - [ -0.0000905100000000, 0.0000340100000000, -0.0003994700000000 ] - [ -0.0001523700000000, 0.0000925800000000, -0.0004753100000000 ] - [ -0.0001035400000000, 0.0001804100000000, 0.0001631100000000 ] - [ -0.0000879500000000, 0.0002289600000000, 0.0001995200000000 ] - [ 0.0000123900000000, -0.0000637400000000, 0.0000733400000000 ] - [ 0.0000031200000000, -0.0000618600000000, 0.0000733400000000 ] - [ -0.0000104600000000, -0.0001337600000000, 0.0003610300000000 ] - [ -0.0000051600000000, -0.0000620800000000, 0.0004739300000000 ] - [ 0.0003004800000000, 0.0000729000000000, 0.0003873900000000 ] - [ 0.0002072500000000, 0.0002720800000000, 0.0007862000000000 ] - [ -0.0007217000000000, 0.0006345000000000, 0.0005536700000000 ] - [ -0.0003490000000000, 0.0004362800000000, 0.0007299100000000 ] - [ -0.0003468300000000, 0.0006700200000000, -0.0008228200000000 ] - [ -0.0003074000000000, 0.0004303100000000, -0.0005108800000000 ] - [ -0.0000504400000000, -0.0003873300000000, -0.0007686400000000 ] - [ -0.0002610500000000, -0.0003747300000000, -0.0005922100000000 ] - [ 0.0002677500000000, -0.0000586900000000, -0.0004364700000000 ] - [ 0.0003043100000000, -0.0003035000000000, -0.0007454900000000 ] - [ -0.0003068700000000, -0.0006665400000000, 0.0008736800000000 ] - [ -0.0004015800000000, -0.0004641100000000, 0.0004683300000000 ] - [ -0.0001123000000000, -0.0001048400000000, 0.0007025500000000 ] - [ 0.0002604500000000, -0.0002986400000000, 0.0005288200000000 ] - [ 0.0005638600000000, 0.0003434000000000, -0.0004890900000000 ] - [ 0.0003517500000000, 0.0003556600000000, -0.0006662300000000 ] - [ -0.0000413700000000, 0.0000863500000000, -0.0003278600000000 ] - [ 0.0000083200000000, -0.0001777500000000, -0.0002568900000000 ] - [ -0.0002979700000000, -0.0003164300000000, 0.0003354000000000 ] - [ -0.0000519700000000, -0.0002417700000000, 0.0002484200000000 ] - [ 0.0000248700000000, -0.0002720800000000, -0.0004643300000000 ] - [ 0.0000433700000000, -0.0002905500000000, -0.0002949400000000 ] - [ 0.0000573100000000, 0.0005243900000000, -0.0002321400000000 ] - [ 0.0001052500000000, 0.0002647500000000, -0.0003010000000000 ] - [ -0.0002317100000000, -0.0003102200000000, 0.0000879300000000 ] - [ -0.0002065600000000, -0.0003092200000000, 0.0000976300000000 ] - [ 0.0005307300000000, 0.0000453300000000, 0.0000354900000000 ] - [ 0.0005519100000000, 0.0001633200000000, -0.0001804400000000 ] - [ 0.0000980300000000, -0.0001228300000000, -0.0004051300000000 ] - [ 0.0001888400000000, -0.0001401400000000, -0.0002189300000000 ] - [ 0.0001259900000000, 0.0004055600000000, 0.0000842100000000 ] - [ 0.0001509500000000, 0.0004059400000000, 0.0000746100000000 ] - [ -0.0001382000000000, -0.0004487800000000, 0.0000544100000000 ] - [ -0.0003011000000000, -0.0003196700000000, 0.0007072600000000 ] - [ -0.0008650800000000, -0.0010536700000000, 0.0008008600000000 ] - [ -0.0000690400000000, -0.0004375800000000, 0.0003633100000000 ] - [ -0.0002383500000000, 0.0004322000000000, 0.0000903200000000 ] - [ -0.0002143900000000, 0.0004014600000000, 0.0000933300000000 ] - [ -0.0004093900000000, 0.0002517000000000, 0.0002404100000000 ] - [ -0.0000367300000000, 0.0001997900000000, 0.0002757600000000 ] - [ -0.0003966200000000, 0.0001246100000000, 0.0002216600000000 ] - [ -0.0001490100000000, 0.0002004600000000, 0.0003111400000000 ] - [ 0.0000010700000000, 0.0003192200000000, -0.0001536100000000 ] - [ 0.0000901900000000, 0.0003019600000000, -0.0003387000000000 ] - [ 0.0262179000000000, -0.0038729900000000, 0.0001147500000000 ] - [ 0.0002402900000000, -0.0004266300000000, -0.0000881300000000 ] - [ 0.0001194400000000, -0.0002840300000000, 0.0000820000000000 ] - [ 0.0001434800000000, -0.0003145100000000, 0.0000788200000000 ] - [ 0.0001110300000000, 0.0005541800000000, -0.0003805400000000 ] - [ 0.0000607200000000, 0.0004499800000000, -0.0004249500000000 ] - [ -0.0005067700000000, -0.0001891800000000, 0.0003182200000000 ] - [ -0.0001331900000000, -0.0002423500000000, 0.0002821900000000 ] - [ 0.0256963200000000, -0.0022415900000000, -0.0002924200000000 ] - [ -0.0001174600000000, 0.0002900500000000, -0.0000841600000000 ] - [ 0.0000248900000000, -0.0002892100000000, -0.0004505100000000 ] - [ -0.0000245700000000, -0.0003936100000000, -0.0004069700000000 ] - [ -0.0007715200000000, -0.0002047400000000, 0.0000362600000000 ] - [ 0.0000149400000000, 0.0004049800000000, 0.0004667400000000 ] - [ -0.0002228900000000, 0.0003944800000000, 0.0007797100000000 ] - [ -0.0003859300000000, 0.0005259900000000, 0.0001209200000000 ] - [ 0.0001731600000000, -0.0006686800000000, -0.0002131400000000 ] - [ 0.0001959400000000, -0.0005516300000000, 0.0000132700000000 ] - [ -0.0000613600000000, 0.0005724000000000, -0.0003663800000000 ] - [ -0.0000419400000000, 0.0005531900000000, -0.0005373000000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008661700000000, 0.0004132100000000, 0.0002601400000000 ] - [ 0.0005311200000000, 0.0002316100000000, 0.0003272100000000 ] - [ -0.0008064000000000, 0.0004013200000000, -0.0000238100000000 ] - [ -0.0008154300000000, 0.0003227200000000, 0.0006631500000000 ] - [ -0.0037094600000000, -0.0015413700000000, 0.0033735900000000 ] - [ 0.0000282100000000, -0.0001548700000000, 0.0000173700000000 ] - [ 0.0000606500000000, 0.0011941600000000, -0.0006518300000000 ] - [ -0.0000407400000000, 0.0011396700000000, -0.0001723300000000 ] - [ -0.0000264600000000, -0.0011823900000000, 0.0005883000000000 ] - [ -0.0000611900000000, -0.0004285800000000, 0.0005883200000000 ] - [ 0.0002460200000000, 0.0021852900000000, -0.0005884600000000 ] - [ 0.0000455400000000, 0.0006543000000000, -0.0005883000000000 ] - [ -0.0024652900000000, 0.0044965200000000, -0.0046505600000000 ] - [ -0.0006097400000000, 0.0002555000000000, 0.0002922400000000 ] - [ -0.0003682000000000, -0.0009213400000000, 0.0005883200000000 ] - [ -0.0000510400000000, -0.0006582400000000, 0.0005883800000000 ] - [ -0.0002696600000000, 0.0016845600000000, -0.0004886500000000 ] - [ 0.0001220700000000, 0.0008300100000000, -0.0003505000000000 ] - [ -0.0014506000000000, 0.0041440200000000, 0.0040231500000000 ] - [ 0.0004061900000000, -0.0001014800000000, -0.0009202900000000 ] - [ 0.0023487800000000, 0.0037536600000000, -0.0042936700000000 ] - [ -0.0003401200000000, -0.0001193500000000, 0.0002225900000000 ] - [ -0.0041090800000000, -0.0024920100000000, -0.0026468500000000 ] - [ -0.0003719200000000, -0.0011019300000000, 0.0007079800000000 ] - [ -0.0006704100000000, 0.0007376200000000, -0.0002370300000000 ] - [ -0.0002783300000000, -0.0001171300000000, -0.0003750900000000 ] - [ 0.0039190700000000, -0.0031519100000000, 0.0025342200000000 ] - [ 0.0003919400000000, -0.0010785500000000, 0.0002060500000000 ] - [ 0.0004611600000000, 0.0002470300000000, -0.0000737800000000 ] - [ 0.0003596400000000, 0.0001924900000000, -0.0005532900000000 ] - [ -0.0001497600000000, 0.0000559200000000, 0.0003679600000000 ] - [ -0.0004847800000000, -0.0001255500000000, 0.0003009800000000 ] - [ -0.0000883200000000, 0.0018522700000000, -0.0005881900000000 ] - [ 0.0000350400000000, 0.0008853200000000, -0.0005884000000000 ] - [ 0.0035162800000000, -0.0021999300000000, -0.0018066700000000 ] - [ -0.0000082400000000, -0.0001313600000000, 0.0005197200000000 ] - [ 0.0033638300000000, 0.0041037100000000, 0.0036631700000000 ] - [ 0.0006758800000000, 0.0002376500000000, -0.0008508300000000 ] - [ 0.0002093300000000, 0.0000441800000000, 0.0006520000000000 ] - [ 0.0002002300000000, -0.0000344600000000, -0.0000349400000000 ] - [ -0.0004562500000000, -0.0004843400000000, -0.0011387300000000 ] - [ 0.0000557600000000, 0.0003370800000000, 0.0000405100000000 ] - [ 0.0002018600000000, -0.0000478700000000, -0.0001667900000000 ] - [ -0.0000762000000000, -0.0000650700000000, -0.0005217000000000 ] - [ -0.0007203900000000, -0.0000332200000000, 0.0010180000000000 ] - [ -0.0001862100000000, 0.0000493100000000, 0.0005026600000000 ] - [ -0.0006246700000000, -0.0009881000000000, 0.0007731500000000 ] - [ -0.0001130400000000, -0.0001663800000000, -0.0004061100000000 ] - [ 0.0000862000000000, 0.0007025800000000, 0.0003476200000000 ] - [ 0.0003697800000000, 0.0000593800000000, -0.0008539900000000 ] - [ -0.0006195800000000, 0.0003607100000000, 0.0004158500000000 ] - [ 0.0003802300000000, 0.0000202200000000, -0.0008302600000000 ] - [ 0.0003343600000000, 0.0007405300000000, 0.0008557300000000 ] - [ 0.0001172100000000, -0.0000066300000000, 0.0003446200000000 ] - [ -0.0005253300000000, -0.0002512500000000, -0.0001891000000000 ] - [ 0.0000085700000000, -0.0001685800000000, 0.0003263700000000 ] - [ 0.0062843700000000, -0.1065536400000000, -0.0001158600000000 ] - [ 0.0001002000000000, -0.0009581300000000, -0.0000733500000000 ] - [ 0.0000341200000000, 0.0009951100000000, -0.0007079100000000 ] - [ -0.0001324800000000, 0.0007063700000000, 0.0004024900000000 ] - [ 0.0002966000000000, -0.0000511600000000, 0.0009936500000000 ] - [ 0.0001981000000000, 0.0001474800000000, 0.0001845000000000 ] - [ -0.0001077300000000, 0.0004848300000000, -0.0011763600000000 ] - [ 0.0001752000000000, -0.0001586200000000, 0.0000250400000000 ] - [ -0.0001078600000000, 0.0011033100000000, 0.0000733400000000 ] - [ -0.0000585000000000, 0.0006799900000000, 0.0000733500000000 ] - [ -0.0002615700000000, -0.0046980000000000, -0.0000721200000000 ] - [ -0.0004069300000000, -0.0046973500000000, -0.0000746700000000 ] - [ -0.0001349100000000, 0.0004909300000000, 0.0010731500000000 ] - [ -0.0003015800000000, 0.0002031700000000, -0.0000371100000000 ] - [ 0.0003705600000000, -0.0005510100000000, -0.0001992400000000 ] - [ 0.0000925600000000, -0.0005687800000000, 0.0001564800000000 ] - [ -0.0008138600000000, 0.0005782600000000, -0.0012444500000000 ] - [ 0.0001854200000000, 0.0002381000000000, 0.0000010600000000 ] - [ 0.0001651200000000, 0.0012442400000000, -0.0004906300000000 ] - [ -0.0000517300000000, 0.0004974400000000, 0.0000206600000000 ] - [ 0.0000665400000000, 0.0011318700000000, 0.0000733400000000 ] - [ 0.0000608800000000, 0.0006526900000000, 0.0000733500000000 ] - [ 0.0001014900000000, -0.0002689500000000, -0.0001642600000000 ] - [ 0.0000028300000000, -0.0000702300000000, 0.0006450400000000 ] - [ -0.0005476900000000, 0.0006368700000000, -0.0000749900000000 ] - [ 0.0000892500000000, 0.0003865300000000, 0.0011457700000000 ] - [ 0.0016254000000000, 0.0002740200000000, 0.0009769000000000 ] - [ -0.0001907100000000, 0.0003109300000000, 0.0003861800000000 ] - [ 0.0004875700000000, -0.0006770600000000, 0.0006183100000000 ] - [ -0.0000264500000000, -0.0000946900000000, -0.0015871900000000 ] - [ -0.0016175000000000, -0.0021431400000000, -0.0000833200000000 ] - [ -0.0005504200000000, -0.0004529300000000, -0.0009602000000000 ] - [ 0.0011036700000000, -0.0013942900000000, -0.0018724300000000 ] - [ 0.0005883800000000, -0.0008144700000000, 0.0003336400000000 ] - [ -0.0011606800000000, -0.0000851900000000, 0.0013289900000000 ] - [ -0.0005242700000000, -0.0003345000000000, 0.0001081100000000 ] - [ 0.0022397400000000, -0.0004471400000000, 0.0002769300000000 ] - [ 0.0004233500000000, -0.0004092800000000, 0.0008676700000000 ] - [ -0.0010020400000000, -0.0014251500000000, -0.0011706000000000 ] - [ 0.0000653600000000, 0.0002647400000000, -0.0002938900000000 ] - [ 0.0006493900000000, -0.0030274200000000, 0.0003918200000000 ] - [ -0.0002170600000000, -0.0006160100000000, -0.0005163800000000 ] - [ -0.0004022500000000, 0.0000003200000000, 0.0005361100000000 ] - [ -0.0001053900000000, 0.0001410800000000, -0.0001209800000000 ] - [ 0.0004357100000000, -0.0018588500000000, -0.0000973300000000 ] - [ 0.0001319000000000, -0.0012989000000000, -0.0009689300000000 ] - [ 0.0007444900000000, -0.0025871300000000, -0.0009509100000000 ] - [ -0.0001221000000000, -0.0001744200000000, -0.0000424500000000 ] - [ -0.0001828300000000, -0.0012057000000000, 0.0001535200000000 ] - [ -0.0002007700000000, -0.0008424300000000, 0.0000221800000000 ] - [ 0.0001026200000000, 0.0032759800000000, -0.0018717900000000 ] - [ 0.0001789100000000, 0.0032574600000000, 0.0016795800000000 ] - [ 0.0000086800000000, -0.0011528300000000, 0.0008160000000000 ] - [ -0.0003791800000000, -0.0014692100000000, -0.0012227500000000 ] - [ 0.0001751700000000, -0.0004912600000000, 0.0000186600000000 ] - [ 0.0001570300000000, -0.0001283000000000, 0.0001499600000000 ] - [ 0.0004594500000000, 0.0000072700000000, 0.0013335800000000 ] - [ 0.0005177200000000, 0.0011540000000000, -0.0002562700000000 ] - [ -0.0010424600000000, 0.0013008700000000, 0.0009508200000000 ] - [ -0.0000523100000000, 0.0000491500000000, 0.0002588700000000 ] - [ -0.0000949300000000, -0.0004608500000000, 0.0001574400000000 ] - [ -0.0001230000000000, -0.0001510900000000, 0.0000251900000000 ] - [ 0.0009378100000000, 0.0005952800000000, 0.0006432500000000 ] - [ 0.0001786900000000, 0.0004732600000000, 0.0002445200000000 ] - [ -0.0004975000000000, 0.0004418900000000, 0.0000228200000000 ] - [ -0.0002004100000000, 0.0005827300000000, 0.0006799000000000 ] - [ -0.0000862300000000, -0.0007113000000000, -0.0013746600000000 ] - [ -0.0004743000000000, -0.0010276300000000, 0.0006638200000000 ] - [ -0.0034109600000000, 0.0546346600000000, 0.0000956400000000 ] - [ 0.0001085700000000, 0.0003240000000000, -0.0000868800000000 ] - [ 0.0002630700000000, -0.0011761700000000, 0.0000147400000000 ] - [ 0.0002350600000000, -0.0008654400000000, 0.0001469700000000 ] - [ -0.0004047000000000, -0.0013588900000000, -0.0001252000000000 ] - [ -0.0000031900000000, -0.0000262800000000, -0.0004025900000000 ] - [ 0.0008427800000000, 0.0001535800000000, -0.0000841200000000 ] - [ 0.0000838200000000, 0.0000315200000000, 0.0003144500000000 ] - [ -0.0028427600000000, 0.0479583400000000, -0.0002263200000000 ] - [ -0.0002494500000000, 0.0010404000000000, -0.0000853100000000 ] - [ -0.0004876100000000, -0.0022032700000000, -0.0007058400000000 ] - [ -0.0000863700000000, -0.0008710500000000, -0.0004286000000000 ] - [ -0.0009582500000000, 0.0021445700000000, -0.0001196500000000 ] - [ 0.0000310200000000, 0.0008936800000000, 0.0005719800000000 ] - [ 0.0003763500000000, 0.0008519400000000, -0.0005024600000000 ] - [ 0.0004347500000000, 0.0019989000000000, 0.0010871900000000 ] - [ -0.0002553600000000, 0.0025632200000000, 0.0017009800000000 ] - [ -0.0001790700000000, 0.0025444000000000, -0.0018530300000000 ] - [ 0.0003525100000000, -0.0010139400000000, -0.0007337900000000 ] - [ 0.0000488500000000, -0.0004540000000000, 0.0001376800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0005462900000000, 0.0001836900000000, 0.0001684600000000 ] - [ 0.0005103100000000, 0.0001838900000000, 0.0004115700000000 ] - [ -0.0004551100000000, 0.0001062400000000, 0.0003520200000000 ] - [ -0.0005032600000000, 0.0002476900000000, 0.0003218900000000 ] - [ -0.0012892300000000, 0.0013545100000000, 0.0006417300000000 ] - [ 0.0003509500000000, 0.0003908800000000, 0.0006116200000000 ] - [ -0.0002094100000000, 0.0004581800000000, -0.0003636000000000 ] - [ -0.0001883600000000, 0.0005254700000000, -0.0003567200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003658800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007178600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006473000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005244200000000 ] - [ -0.0002454900000000, -0.0006307700000000, -0.0002688100000000 ] - [ -0.0005574500000000, 0.0003316400000000, -0.0001153600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005981600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006685000000000 ] - [ 0.0002027100000000, 0.0004656500000000, -0.0004338900000000 ] - [ 0.0002067300000000, 0.0004639000000000, -0.0002949500000000 ] - [ 0.0002454900000000, 0.0006307700000000, -0.0002688100000000 ] - [ 0.0005574500000000, -0.0003316400000000, -0.0001153600000000 ] - [ -0.0007021400000000, -0.0010158400000000, -0.0003750500000000 ] - [ -0.0004841500000000, -0.0000176100000000, -0.0001072100000000 ] - [ 0.0012892300000000, -0.0013545100000000, 0.0006417300000000 ] - [ -0.0003509500000000, -0.0003908800000000, 0.0006116200000000 ] - [ -0.0002027100000000, -0.0004656500000000, -0.0004338900000000 ] - [ -0.0002067300000000, -0.0004639000000000, -0.0002949500000000 ] - [ 0.0018955800000000, 0.0004460100000000, 0.0004190000000000 ] - [ 0.0000552400000000, -0.0005570800000000, 0.0006208900000000 ] - [ 0.0002094100000000, -0.0004581800000000, -0.0003636000000000 ] - [ 0.0001883600000000, -0.0005254700000000, -0.0003567200000000 ] - [ -0.0005462900000000, -0.0001836900000000, 0.0001684600000000 ] - [ -0.0005103100000000, -0.0001838900000000, 0.0004115700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006264900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005528800000000 ] - [ -0.0018955800000000, -0.0004460100000000, 0.0004190000000000 ] - [ -0.0000552400000000, 0.0005570800000000, 0.0006208900000000 ] - [ 0.0007021400000000, 0.0010158400000000, -0.0003750500000000 ] - [ 0.0004841500000000, 0.0000176100000000, -0.0001072100000000 ] - [ 0.0004551100000000, -0.0001062400000000, 0.0003520200000000 ] - [ 0.0005032600000000, -0.0002476900000000, 0.0003218900000000 ] - [ 0.0001421200000000, 0.0000589100000000, -0.0003952000000000 ] - [ 0.0000648300000000, 0.0003597000000000, -0.0000290000000000 ] - [ -0.0000220700000000, 0.0002894700000000, -0.0002001200000000 ] - [ -0.0001036400000000, 0.0003045700000000, -0.0000684200000000 ] - [ -0.0000623900000000, 0.0001713800000000, 0.0002260300000000 ] - [ -0.0001439900000000, 0.0000740600000000, 0.0005337700000000 ] - [ -0.0001421200000000, -0.0000589100000000, -0.0003952000000000 ] - [ -0.0000648300000000, -0.0003597000000000, -0.0000290000000000 ] - [ 0.0001067100000000, 0.0001387700000000, -0.0004552200000000 ] - [ 0.0000588800000000, 0.0001004700000000, -0.0003569000000000 ] - [ 0.0001621400000000, -0.0000749800000000, -0.0005409000000000 ] - [ 0.0000820100000000, -0.0001354600000000, -0.0003470500000000 ] - [ 0.0000746000000000, -0.0002910000000000, 0.0000519700000000 ] - [ 0.0000839600000000, -0.0002203100000000, 0.0002656900000000 ] - [ 0.0000623900000000, -0.0001713800000000, 0.0002260300000000 ] - [ 0.0001439900000000, -0.0000740600000000, 0.0005337700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0510204000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000504900000000 ] - [ 0.0001019200000000, 0.0002111100000000, 0.0002530900000000 ] - [ 0.0000872800000000, 0.0002574900000000, 0.0001537600000000 ] - [ 0.0001338900000000, 0.0001065800000000, 0.0004581700000000 ] - [ 0.0000439600000000, 0.0000681500000000, 0.0004648700000000 ] - [ -0.0001067100000000, -0.0001387700000000, -0.0004552200000000 ] - [ -0.0000588800000000, -0.0001004700000000, -0.0003569000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000652700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000821900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007153100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007259800000000 ] - [ -0.0001019200000000, -0.0002111100000000, 0.0002530900000000 ] - [ -0.0000872800000000, -0.0002574900000000, 0.0001537600000000 ] - [ 0.0000220700000000, -0.0002894700000000, -0.0002001200000000 ] - [ 0.0001036400000000, -0.0003045700000000, -0.0000684200000000 ] - [ -0.0001621400000000, 0.0000749800000000, -0.0005409000000000 ] - [ -0.0000820100000000, 0.0001354600000000, -0.0003470500000000 ] - [ -0.0000746000000000, 0.0002910000000000, 0.0000519700000000 ] - [ -0.0000839600000000, 0.0002203100000000, 0.0002656900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000641000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000819500000000 ] - [ -0.0001338900000000, -0.0001065800000000, 0.0004581700000000 ] - [ -0.0000439600000000, -0.0000681500000000, 0.0004648700000000 ] - [ 0.0002183200000000, 0.0002940300000000, 0.0006406100000000 ] - [ 0.0004019300000000, 0.0004363300000000, 0.0004646900000000 ] - [ -0.0003450200000000, 0.0004441500000000, 0.0009312200000000 ] - [ -0.0002606300000000, 0.0003274100000000, 0.0004237800000000 ] - [ -0.0003003900000000, 0.0005614200000000, -0.0006060100000000 ] - [ -0.0002965400000000, 0.0002965600000000, -0.0006534000000000 ] - [ -0.0003136100000000, -0.0002201600000000, -0.0004263700000000 ] - [ -0.0003269100000000, -0.0004126400000000, -0.0007613400000000 ] - [ 0.0003003900000000, -0.0005614200000000, -0.0006060100000000 ] - [ 0.0002965400000000, -0.0002965600000000, -0.0006534000000000 ] - [ -0.0002183200000000, -0.0002940300000000, 0.0006406100000000 ] - [ -0.0004019300000000, -0.0004363300000000, 0.0004646900000000 ] - [ 0.0003450200000000, -0.0004441500000000, 0.0009312200000000 ] - [ 0.0002606300000000, -0.0003274100000000, 0.0004237800000000 ] - [ 0.0003136100000000, 0.0002201600000000, -0.0004263700000000 ] - [ 0.0003269100000000, 0.0004126400000000, -0.0007613400000000 ] - [ -0.0000350700000000, -0.0002308600000000, -0.0001327900000000 ] - [ -0.0000383600000000, -0.0002359500000000, -0.0004031000000000 ] - [ 0.0002653100000000, -0.0001421900000000, 0.0002950400000000 ] - [ 0.0000203500000000, -0.0002472900000000, 0.0002047500000000 ] - [ 0.0000444800000000, -0.0004248800000000, -0.0003778800000000 ] - [ 0.0000589500000000, -0.0004747000000000, -0.0004780600000000 ] - [ 0.0000350700000000, 0.0002308600000000, -0.0001327900000000 ] - [ 0.0000383600000000, 0.0002359500000000, -0.0004031000000000 ] - [ -0.0001753400000000, -0.0003525600000000, 0.0001179500000000 ] - [ -0.0001745700000000, -0.0003637000000000, 0.0000549700000000 ] - [ 0.0001521500000000, -0.0000861700000000, -0.0009378100000000 ] - [ 0.0001924500000000, 0.0007949500000000, -0.0009235900000000 ] - [ 0.0000929800000000, -0.0001626800000000, -0.0003156200000000 ] - [ 0.0000570600000000, -0.0003075100000000, -0.0002580800000000 ] - [ 0.0001753400000000, 0.0003525600000000, 0.0001179500000000 ] - [ 0.0001745700000000, 0.0003637000000000, 0.0000549700000000 ] - [ -0.0000965200000000, -0.0003610000000000, 0.0001764400000000 ] - [ 0.0003065700000000, -0.0006641900000000, 0.0004425700000000 ] - [ 0.0002117100000000, -0.0002531300000000, 0.0007911000000000 ] - [ -0.0000621400000000, -0.0004158400000000, 0.0002178800000000 ] - [ -0.0001836400000000, 0.0003664300000000, 0.0001151900000000 ] - [ -0.0001826200000000, 0.0003520100000000, 0.0000566500000000 ] - [ -0.0000906400000000, 0.0003049400000000, 0.0004730100000000 ] - [ 0.0000494800000000, 0.0001837200000000, 0.0001467400000000 ] - [ -0.0002653100000000, 0.0001421900000000, 0.0002950400000000 ] - [ -0.0000203500000000, 0.0002472900000000, 0.0002047500000000 ] - [ -0.0000929800000000, 0.0001626800000000, -0.0003156200000000 ] - [ -0.0000570600000000, 0.0003075100000000, -0.0002580800000000 ] - [ 0.0003946600000000, -0.0003118000000000, 0.0252101600000000 ] - [ 0.0001710500000000, -0.0003596700000000, -0.0003131100000000 ] - [ 0.0001836400000000, -0.0003664300000000, 0.0001151900000000 ] - [ 0.0001826200000000, -0.0003520100000000, 0.0000566500000000 ] - [ 0.0000566300000000, 0.0004036000000000, -0.0003025500000000 ] - [ 0.0000355300000000, 0.0004087200000000, -0.0005012400000000 ] - [ 0.0000906400000000, -0.0003049400000000, 0.0004730100000000 ] - [ -0.0000494800000000, -0.0001837200000000, 0.0001467400000000 ] - [ -0.0003946600000000, 0.0003118000000000, 0.0252101600000000 ] - [ -0.0001710500000000, 0.0003596700000000, -0.0003131100000000 ] - [ -0.0000566300000000, -0.0004036000000000, -0.0003025500000000 ] - [ -0.0000355300000000, -0.0004087200000000, -0.0005012400000000 ] - [ -0.0002117100000000, 0.0002531300000000, 0.0007911000000000 ] - [ 0.0000621400000000, 0.0004158400000000, 0.0002178800000000 ] - [ 0.0000965200000000, 0.0003610000000000, 0.0001764400000000 ] - [ -0.0003065700000000, 0.0006641900000000, 0.0004425700000000 ] - [ -0.0001521500000000, 0.0000861700000000, -0.0009378100000000 ] - [ -0.0001924500000000, -0.0007949500000000, -0.0009235900000000 ] - [ -0.0000444800000000, 0.0004248800000000, -0.0003778800000000 ] - [ -0.0000589500000000, 0.0004747000000000, -0.0004780600000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004682700000000, 0.0001738800000000, 0.0004600100000000 ] - [ 0.0005050000000000, 0.0001742800000000, 0.0002168500000000 ] - [ -0.0005601100000000, 0.0002518700000000, 0.0002771000000000 ] - [ -0.0005116200000000, 0.0001103000000000, 0.0003056300000000 ] - [ 0.0017007600000000, -0.0004094800000000, 0.0000934700000000 ] - [ 0.0000533200000000, 0.0005574400000000, 0.0001135300000000 ] - [ -0.0001926700000000, 0.0004913400000000, -0.0003603600000000 ] - [ -0.0002135800000000, 0.0004242900000000, -0.0003689700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008100100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004588000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005302600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006516000000000 ] - [ -0.0007686700000000, 0.0009850100000000, -0.0003696500000000 ] - [ -0.0004567400000000, 0.0000235100000000, -0.0005134100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005792900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005072600000000 ] - [ 0.0002000100000000, 0.0004835200000000, -0.0002909200000000 ] - [ 0.0001950300000000, 0.0004859100000000, -0.0004298700000000 ] - [ 0.0007686700000000, -0.0009850100000000, -0.0003696500000000 ] - [ 0.0004567400000000, -0.0000235100000000, -0.0005134100000000 ] - [ -0.0003137500000000, 0.0006614800000000, -0.0002433600000000 ] - [ -0.0005300500000000, -0.0003376300000000, -0.0005209300000000 ] - [ -0.0017007600000000, 0.0004094800000000, 0.0000934700000000 ] - [ -0.0000533200000000, -0.0005574400000000, 0.0001135300000000 ] - [ -0.0002000100000000, -0.0004835200000000, -0.0002909200000000 ] - [ -0.0001950300000000, -0.0004859100000000, -0.0004298700000000 ] - [ -0.0014851400000000, -0.0013913500000000, 0.0002930400000000 ] - [ 0.0003489400000000, -0.0003915500000000, 0.0001031500000000 ] - [ 0.0001926700000000, -0.0004913400000000, -0.0003603600000000 ] - [ 0.0002135800000000, -0.0004242900000000, -0.0003689700000000 ] - [ -0.0004682700000000, -0.0001738800000000, 0.0004600100000000 ] - [ -0.0005050000000000, -0.0001742800000000, 0.0002168500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005485700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006243700000000 ] - [ 0.0014851400000000, 0.0013913500000000, 0.0002930400000000 ] - [ -0.0003489400000000, 0.0003915500000000, 0.0001031500000000 ] - [ 0.0003137500000000, -0.0006614800000000, -0.0002433600000000 ] - [ 0.0005300500000000, 0.0003376300000000, -0.0005209300000000 ] - [ 0.0005601100000000, -0.0002518700000000, 0.0002771000000000 ] - [ 0.0005116200000000, -0.0001103000000000, 0.0003056300000000 ] - [ 0.0000256100000000, 0.0004353600000000, 0.0000222300000000 ] - [ 0.0001037900000000, 0.0001357100000000, -0.0003415200000000 ] - [ -0.0001462800000000, 0.0002067600000000, -0.0001685600000000 ] - [ -0.0000650100000000, 0.0001905200000000, -0.0003026000000000 ] - [ -0.0001382000000000, 0.0000436800000000, 0.0006107000000000 ] - [ -0.0000551000000000, 0.0001413900000000, 0.0003011600000000 ] - [ -0.0000256100000000, -0.0004353600000000, 0.0000222300000000 ] - [ -0.0001037900000000, -0.0001357100000000, -0.0003415200000000 ] - [ 0.0000928000000000, 0.0000763600000000, -0.0003816800000000 ] - [ 0.0001397900000000, 0.0001158000000000, -0.0004771500000000 ] - [ 0.0000353200000000, -0.0001407000000000, -0.0002915100000000 ] - [ 0.0001178300000000, -0.0000802200000000, -0.0004886400000000 ] - [ 0.0000942400000000, -0.0002038200000000, 0.0003193500000000 ] - [ 0.0000845500000000, -0.0002762800000000, 0.0001042700000000 ] - [ 0.0001382000000000, -0.0000436800000000, 0.0006107000000000 ] - [ 0.0000551000000000, -0.0001413900000000, 0.0003011600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0509098600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001971600000000 ] - [ 0.0000666900000000, 0.0002847300000000, 0.0001180700000000 ] - [ 0.0000813100000000, 0.0002385300000000, 0.0002155500000000 ] - [ 0.0000659800000000, 0.0001083600000000, 0.0003781900000000 ] - [ 0.0001558200000000, 0.0001470500000000, 0.0003702200000000 ] - [ -0.0000928000000000, -0.0000763600000000, -0.0003816800000000 ] - [ -0.0001397900000000, -0.0001158000000000, -0.0004771500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000814900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000643700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008725900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008619600000000 ] - [ -0.0000666900000000, -0.0002847300000000, 0.0001180700000000 ] - [ -0.0000813100000000, -0.0002385300000000, 0.0002155500000000 ] - [ 0.0001462800000000, -0.0002067600000000, -0.0001685600000000 ] - [ 0.0000650100000000, -0.0001905200000000, -0.0003026000000000 ] - [ -0.0000353200000000, 0.0001407000000000, -0.0002915100000000 ] - [ -0.0001178300000000, 0.0000802200000000, -0.0004886400000000 ] - [ -0.0000942400000000, 0.0002038200000000, 0.0003193500000000 ] - [ -0.0000845500000000, 0.0002762800000000, 0.0001042700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000824300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000648100000000 ] - [ -0.0000659800000000, -0.0001083600000000, 0.0003781900000000 ] - [ -0.0001558200000000, -0.0001470500000000, 0.0003702200000000 ] - [ 0.0003834800000000, 0.0004521900000000, 0.0006141000000000 ] - [ 0.0002003300000000, 0.0003103700000000, 0.0007928200000000 ] - [ -0.0002545200000000, 0.0003013900000000, 0.0003268500000000 ] - [ -0.0003425800000000, 0.0004181300000000, 0.0008334700000000 ] - [ -0.0003048100000000, 0.0001794200000000, -0.0006537100000000 ] - [ -0.0003064100000000, 0.0004468200000000, -0.0006018000000000 ] - [ -0.0002917000000000, -0.0005257800000000, -0.0008293800000000 ] - [ -0.0002772400000000, -0.0003284900000000, -0.0004963900000000 ] - [ 0.0003048100000000, -0.0001794200000000, -0.0006537100000000 ] - [ 0.0003064100000000, -0.0004468200000000, -0.0006018000000000 ] - [ -0.0003834800000000, -0.0004521900000000, 0.0006141000000000 ] - [ -0.0002003300000000, -0.0003103700000000, 0.0007928200000000 ] - [ 0.0002545200000000, -0.0003013900000000, 0.0003268500000000 ] - [ 0.0003425800000000, -0.0004181300000000, 0.0008334700000000 ] - [ 0.0002917000000000, 0.0005257800000000, -0.0008293800000000 ] - [ 0.0002772400000000, 0.0003284900000000, -0.0004963900000000 ] - [ -0.0000657400000000, -0.0002114500000000, -0.0004289100000000 ] - [ -0.0000609500000000, -0.0002112500000000, -0.0001569200000000 ] - [ -0.0001649300000000, -0.0003039900000000, 0.0002665800000000 ] - [ 0.0000796000000000, -0.0001987100000000, 0.0003551300000000 ] - [ 0.0000434000000000, -0.0004164100000000, -0.0004524100000000 ] - [ 0.0000286400000000, -0.0003668000000000, -0.0003547000000000 ] - [ 0.0000657400000000, 0.0002114500000000, -0.0004289100000000 ] - [ 0.0000609500000000, 0.0002112500000000, -0.0001569200000000 ] - [ -0.0001824000000000, -0.0003663000000000, 0.0000547500000000 ] - [ -0.0001831500000000, -0.0003539400000000, 0.0001170600000000 ] - [ 0.0002062700000000, 0.0008102200000000, 0.0007768600000000 ] - [ 0.0001664500000000, -0.0000701400000000, 0.0007401500000000 ] - [ 0.0000062700000000, -0.0002841400000000, -0.0002464100000000 ] - [ 0.0000425200000000, -0.0001392200000000, -0.0003001600000000 ] - [ 0.0001824000000000, 0.0003663000000000, 0.0000547500000000 ] - [ 0.0001831500000000, 0.0003539400000000, 0.0001170600000000 ] - [ 0.0001851300000000, -0.0004808900000000, 0.0006540500000000 ] - [ -0.0002178100000000, -0.0001779200000000, 0.0003908300000000 ] - [ -0.0002958800000000, -0.0005870500000000, 0.0000372800000000 ] - [ -0.0000264500000000, -0.0004261200000000, 0.0006135800000000 ] - [ -0.0001741600000000, 0.0003524600000000, 0.0000567800000000 ] - [ -0.0001751600000000, 0.0003665400000000, 0.0001159400000000 ] - [ 0.0001909000000000, 0.0001410600000000, 0.0000862800000000 ] - [ 0.0000506800000000, 0.0002623900000000, 0.0004142200000000 ] - [ 0.0001649300000000, 0.0003039900000000, 0.0002665800000000 ] - [ -0.0000796000000000, 0.0001987100000000, 0.0003551300000000 ] - [ -0.0000062700000000, 0.0002841400000000, -0.0002464100000000 ] - [ -0.0000425200000000, 0.0001392200000000, -0.0003001600000000 ] - [ 0.0000861400000000, -0.0014468600000000, -0.0253961600000000 ] - [ 0.0001869700000000, -0.0003602400000000, 0.0001407400000000 ] - [ 0.0001741600000000, -0.0003524600000000, 0.0000567800000000 ] - [ 0.0001751600000000, -0.0003665400000000, 0.0001159400000000 ] - [ 0.0000313700000000, 0.0004379000000000, -0.0005297500000000 ] - [ 0.0000520300000000, 0.0004324200000000, -0.0003300300000000 ] - [ -0.0001909000000000, -0.0001410600000000, 0.0000862800000000 ] - [ -0.0000506800000000, -0.0002623900000000, 0.0004142200000000 ] - [ -0.0000861400000000, 0.0014468600000000, -0.0253961600000000 ] - [ -0.0001869700000000, 0.0003602400000000, 0.0001407400000000 ] - [ -0.0000313700000000, -0.0004379000000000, -0.0005297500000000 ] - [ -0.0000520300000000, -0.0004324200000000, -0.0003300300000000 ] - [ 0.0002958800000000, 0.0005870500000000, 0.0000372800000000 ] - [ 0.0000264500000000, 0.0004261200000000, 0.0006135800000000 ] - [ -0.0001851300000000, 0.0004808900000000, 0.0006540500000000 ] - [ 0.0002178100000000, 0.0001779200000000, 0.0003908300000000 ] - [ -0.0002062700000000, -0.0008102200000000, 0.0007768600000000 ] - [ -0.0001664500000000, 0.0000701400000000, 0.0007401500000000 ] - [ -0.0000434000000000, 0.0004164100000000, -0.0004524100000000 ] - [ -0.0000286400000000, 0.0003668000000000, -0.0003547000000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004745200000000, 0.0002082900000000, 0.0003987000000000 ] - [ 0.0004525900000000, 0.0003038600000000, 0.0002313600000000 ] - [ -0.0002077100000000, 0.0002540100000000, 0.0003774200000000 ] - [ -0.0004023900000000, 0.0001907000000000, 0.0002404000000000 ] - [ -0.0011593800000000, 0.0004550400000000, 0.0004695400000000 ] - [ -0.0001311400000000, 0.0004877700000000, 0.0002452600000000 ] - [ -0.0004795200000000, 0.0003796900000000, -0.0003175600000000 ] - [ -0.0003083400000000, 0.0004672800000000, -0.0004078400000000 ] - [ 0.0003442700000000, 0.0003495100000000, 0.0009769900000000 ] - [ -0.0001666100000000, 0.0011536200000000, -0.0003087800000000 ] - [ -0.0001231900000000, 0.0002340000000000, -0.0008259400000000 ] - [ -0.0001714600000000, 0.0002178800000000, -0.0003712800000000 ] - [ -0.0009513800000000, 0.0001744200000000, -0.0007353800000000 ] - [ -0.0015694400000000, 0.0002628500000000, 0.0002405000000000 ] - [ -0.0002432700000000, 0.0027515300000000, 0.0010727300000000 ] - [ 0.0000912300000000, 0.0000998200000000, 0.0003834300000000 ] - [ 0.0005151400000000, 0.0005788200000000, -0.0004077200000000 ] - [ 0.0004160800000000, 0.0004717500000000, -0.0003468000000000 ] - [ 0.0005157400000000, -0.0002285700000000, -0.0004410300000000 ] - [ 0.0005494400000000, -0.0003174000000000, -0.0001753400000000 ] - [ -0.0007733800000000, -0.0002618900000000, -0.0003146000000000 ] - [ -0.0006261500000000, -0.0001751200000000, -0.0003238300000000 ] - [ 0.0001402800000000, -0.0016944900000000, 0.0001726700000000 ] - [ -0.0000244700000000, -0.0005077400000000, 0.0003847300000000 ] - [ -0.0007520200000000, -0.0006329900000000, -0.0002174900000000 ] - [ -0.0005505000000000, -0.0007003900000000, -0.0005388900000000 ] - [ -0.0000380900000000, -0.0004664200000000, 0.0003157700000000 ] - [ -0.0003260800000000, -0.0003638800000000, 0.0004119600000000 ] - [ 0.0020636500000000, -0.0006036300000000, -0.0002015100000000 ] - [ 0.0004798700000000, -0.0005132700000000, -0.0004885400000000 ] - [ 0.0016474300000000, -0.0002291500000000, 0.0011006900000000 ] - [ 0.0001009900000000, -0.0009503300000000, -0.0008559500000000 ] - [ -0.0003507600000000, 0.0006408300000000, -0.0005126000000000 ] - [ -0.0000667000000000, 0.0000438200000000, -0.0006238200000000 ] - [ 0.0000888100000000, 0.0003054700000000, -0.0003064800000000 ] - [ 0.0019398400000000, 0.0001219100000000, 0.0023259000000000 ] - [ 0.0048566500000000, 0.0005758800000000, 0.0008802000000000 ] - [ 0.0005591300000000, 0.0001977000000000, -0.0002039900000000 ] - [ -0.0026670300000000, -0.0016971600000000, -0.0001491700000000 ] - [ 0.0004152000000000, -0.0002408400000000, 0.0002808500000000 ] - [ 0.0000427600000000, 0.0004555500000000, 0.0000112200000000 ] - [ -0.0003691700000000, 0.0003534600000000, -0.0003702000000000 ] - [ 0.0281611400000000, -0.0114666600000000, 0.0080095900000000 ] - [ -0.0000083100000000, 0.0002960800000000, -0.0002658400000000 ] - [ -0.0010306700000000, -0.0002969900000000, 0.0018126800000000 ] - [ -0.0001754100000000, 0.0001453900000000, 0.0000697300000000 ] - [ -0.0000399400000000, -0.0002632700000000, -0.0002568000000000 ] - [ 0.0000450300000000, -0.0003743500000000, -0.0000036300000000 ] - [ 0.0000491900000000, 0.0001186000000000, -0.0004072400000000 ] - [ -0.0000477500000000, 0.0001465600000000, -0.0002753700000000 ] - [ -0.0006675500000000, -0.0000875200000000, 0.0002084500000000 ] - [ -0.0000268500000000, -0.0001419200000000, -0.0003385500000000 ] - [ 0.0003142200000000, -0.0000352400000000, -0.0003867300000000 ] - [ 0.0002389200000000, 0.0000853500000000, 0.0006260500000000 ] - [ 0.0003449200000000, -0.0000968300000000, 0.0005974800000000 ] - [ 0.0002706900000000, -0.0000187500000000, 0.0005276300000000 ] - [ -0.0000010700000000, -0.0008577300000000, -0.0001559800000000 ] - [ -0.0000968200000000, -0.0002199600000000, 0.0000275200000000 ] - [ 0.0001366900000000, 0.0002432300000000, 0.0002828400000000 ] - [ 0.0000962200000000, 0.0002887400000000, 0.0001168600000000 ] - [ 0.1099363200000000, -0.0615088000000000, 0.1102668900000000 ] - [ 0.0002237100000000, 0.0000910700000000, 0.0004554400000000 ] - [ -0.0004073000000000, -0.0000239300000000, -0.0008244300000000 ] - [ 0.0002271000000000, 0.0001416300000000, 0.0007884900000000 ] - [ 0.0002554700000000, -0.0013053300000000, 0.0000625300000000 ] - [ 0.0000463000000000, -0.0002458900000000, 0.0000488100000000 ] - [ -0.0004174800000000, -0.0019405200000000, -0.0000284000000000 ] - [ -0.0000434300000000, -0.0001133400000000, -0.0001145100000000 ] - [ -0.0003860200000000, -0.0001448800000000, 0.0003698900000000 ] - [ -0.0001255600000000, -0.0002713300000000, 0.0001083800000000 ] - [ -0.0000160700000000, -0.0002008200000000, -0.0001220600000000 ] - [ 0.0000697500000000, -0.0001349700000000, -0.0003341300000000 ] - [ -0.0000717300000000, 0.0001179100000000, -0.0003857900000000 ] - [ -0.0000723700000000, 0.0001166400000000, -0.0003901500000000 ] - [ -0.0001271900000000, 0.0002577700000000, 0.0001653800000000 ] - [ -0.0001218700000000, 0.0002358300000000, 0.0001913800000000 ] - [ -0.0000015400000000, -0.0002785400000000, 0.0000779900000000 ] - [ -0.0000401200000000, -0.0007944100000000, 0.0000755000000000 ] - [ -0.0003005800000000, 0.0000401500000000, 0.0006126700000000 ] - [ -0.0001073100000000, -0.0001057600000000, 0.0003996000000000 ] - [ -0.1493230900000000, 0.0794313200000000, -0.1476859900000000 ] - [ 0.0000020500000000, 0.0003178000000000, 0.0008111300000000 ] - [ 0.0005619900000000, 0.0005688700000000, -0.0003264800000000 ] - [ 0.0005657100000000, 0.0003390800000000, 0.0011907800000000 ] - [ -0.0004477800000000, 0.0004849400000000, -0.0007626500000000 ] - [ -0.0003703700000000, 0.0003392100000000, -0.0005815000000000 ] - [ -0.0008454100000000, -0.0006746900000000, 0.0004301700000000 ] - [ -0.0011074100000000, -0.0008230000000000, -0.0018610500000000 ] - [ 0.0017551400000000, -0.0004487100000000, -0.0012602200000000 ] - [ 0.0005263400000000, -0.0003270700000000, -0.0005511800000000 ] - [ -0.0000196000000000, -0.0005082500000000, 0.0004505000000000 ] - [ -0.0002355800000000, -0.0004545300000000, 0.0007502700000000 ] - [ 0.0000347200000000, -0.0003399100000000, 0.0006389600000000 ] - [ 0.0000341100000000, -0.0003175800000000, 0.0004578100000000 ] - [ 0.0004293500000000, 0.0003624500000000, -0.0006052200000000 ] - [ 0.0004962300000000, 0.0003338300000000, -0.0006991300000000 ] - [ -0.0000667200000000, -0.0003376200000000, -0.0002305900000000 ] - [ -0.0000838600000000, -0.0002588000000000, -0.0003528300000000 ] - [ -0.0002184100000000, -0.0004515300000000, 0.0001097900000000 ] - [ 0.0093948900000000, -0.0082401300000000, 0.0266983000000000 ] - [ 0.0002493700000000, -0.0004128300000000, -0.0003402100000000 ] - [ 0.0006390700000000, -0.0003713800000000, -0.0005251500000000 ] - [ 0.0015625500000000, -0.0006567000000000, 0.0000513900000000 ] - [ 0.0002844200000000, 0.0002076700000000, -0.0004275700000000 ] - [ -0.0001617700000000, -0.0000396900000000, -0.0000612900000000 ] - [ -0.0003355900000000, 0.0005262700000000, 0.0002981300000000 ] - [ 0.0018007300000000, 0.0018821300000000, -0.0006536600000000 ] - [ 0.0002670800000000, 0.0004398200000000, 0.0000308800000000 ] - [ 0.0002757400000000, -0.0003089400000000, -0.0004276300000000 ] - [ 0.0001510700000000, -0.0002722900000000, -0.0002232300000000 ] - [ 0.0001547100000000, 0.0005446900000000, 0.0000795400000000 ] - [ 0.0001803500000000, 0.0008547100000000, 0.0000913700000000 ] - [ -0.0010196600000000, -0.0001642500000000, 0.0001274900000000 ] - [ -0.0001451800000000, -0.0003592900000000, 0.0005523100000000 ] - [ 0.0002681600000000, -0.0005594300000000, 0.0002438400000000 ] - [ 0.0002504100000000, -0.0005924300000000, 0.0006108000000000 ] - [ -0.0003762400000000, 0.0011718500000000, 0.0000509900000000 ] - [ -0.0002399700000000, 0.0005036900000000, 0.0001309300000000 ] - [ -0.0004676400000000, 0.0000143300000000, -0.0000552300000000 ] - [ -0.0002084800000000, -0.0000331700000000, 0.0004242300000000 ] - [ -0.0000237600000000, 0.0001647500000000, 0.0002906400000000 ] - [ 0.0001855600000000, -0.0003061100000000, 0.0002877600000000 ] - [ 0.0006112800000000, -0.0012639500000000, -0.0017239400000000 ] - [ 0.0000891400000000, 0.0001177300000000, 0.0000826000000000 ] - [ 0.0002725200000000, 0.0002368000000000, 0.0000484800000000 ] - [ 0.0003026100000000, -0.0001750400000000, -0.0002012000000000 ] - [ 0.0002366400000000, 0.0011287900000000, -0.0002937700000000 ] - [ 0.0002005300000000, -0.0001144100000000, 0.0002360600000000 ] - [ 0.0003177800000000, 0.0003871800000000, -0.0004137400000000 ] - [ 0.0001899200000000, 0.0004587100000000, -0.0003904000000000 ] - [ 0.0024020500000000, -0.0009014800000000, -0.0019768000000000 ] - [ 0.0001126400000000, -0.0002376800000000, 0.0008007100000000 ] - [ 0.0003355100000000, 0.0012465600000000, 0.0004888500000000 ] - [ 0.0001270500000000, 0.0004668200000000, -0.0003444900000000 ] - [ -0.0005478800000000, -0.0016406100000000, 0.0001581200000000 ] - [ -0.0002674200000000, -0.0006130500000000, -0.0007244000000000 ] - [ -0.0081807600000000, 0.0041768200000000, 0.0042571100000000 ] - [ -0.0007977400000000, 0.0002631300000000, 0.0003655700000000 ] - [ 0.0010820000000000, 0.0000371500000000, 0.0004695200000000 ] - [ 0.0001116000000000, 0.0002738600000000, 0.0003172000000000 ] - [ 0.0001954900000000, 0.0008819200000000, -0.0001711000000000 ] - [ -0.0001182000000000, -0.0002800600000000, -0.0000298300000000 ] - [ -0.0001352600000000, 0.0003723000000000, -0.0003074300000000 ] - [ -0.0002309000000000, 0.0004000400000000, -0.0005120500000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005386400000000, 0.0001513300000000, 0.0002286700000000 ] - [ 0.0005609600000000, 0.0000551700000000, 0.0003977100000000 ] - [ -0.0008083700000000, 0.0001063400000000, 0.0002504100000000 ] - [ -0.0006127000000000, 0.0001686300000000, 0.0003879200000000 ] - [ 0.0015618100000000, 0.0004886400000000, 0.0002542600000000 ] - [ 0.0005319400000000, 0.0004598900000000, 0.0004790000000000 ] - [ 0.0000779200000000, 0.0005711300000000, -0.0004066300000000 ] - [ -0.0000937800000000, 0.0004819600000000, -0.0003172200000000 ] - [ -0.0003599100000000, -0.0003483200000000, 0.0001991600000000 ] - [ 0.0001620800000000, -0.0011466000000000, 0.0014816000000000 ] - [ 0.0001239200000000, -0.0002320600000000, -0.0003526900000000 ] - [ 0.0001721600000000, -0.0002173500000000, -0.0008034400000000 ] - [ -0.0000627700000000, 0.0001819200000000, 0.0001021900000000 ] - [ 0.0005553200000000, 0.0000941000000000, -0.0008639800000000 ] - [ 0.0002348800000000, -0.0027687600000000, 0.0001104500000000 ] - [ -0.0000930800000000, -0.0000994000000000, 0.0007930800000000 ] - [ -0.0001132300000000, 0.0003722600000000, -0.0003183800000000 ] - [ -0.0000143300000000, 0.0004778100000000, -0.0003764300000000 ] - [ 0.0005003100000000, -0.0001268900000000, -0.0001872900000000 ] - [ 0.0004666200000000, -0.0000392100000000, -0.0004528700000000 ] - [ -0.0002404200000000, -0.0000950400000000, -0.0003146900000000 ] - [ -0.0003880900000000, -0.0001819200000000, -0.0003039800000000 ] - [ -0.0005324300000000, 0.0007570600000000, 0.0005427200000000 ] - [ -0.0003759800000000, -0.0004395300000000, 0.0003402900000000 ] - [ 0.0003488900000000, -0.0003137800000000, -0.0005101600000000 ] - [ 0.0001489600000000, -0.0002481400000000, -0.0001830300000000 ] - [ 0.0004395000000000, -0.0004827500000000, 0.0004074500000000 ] - [ 0.0007268200000000, -0.0005856600000000, 0.0003141600000000 ] - [ -0.0016757700000000, -0.0003382100000000, -0.0005225100000000 ] - [ -0.0000771500000000, -0.0004363700000000, -0.0002363000000000 ] - [ -0.0026716200000000, -0.0001396000000000, -0.0004753600000000 ] - [ -0.0011150200000000, 0.0005841300000000, 0.0014822800000000 ] - [ 0.0003507400000000, -0.0006364400000000, -0.0006627100000000 ] - [ 0.0000671000000000, -0.0000436600000000, -0.0005524000000000 ] - [ -0.0004799800000000, 0.0006382100000000, 0.0010429900000000 ] - [ -0.0023227900000000, 0.0008372900000000, -0.0016209300000000 ] - [ -0.0035291500000000, -0.0002711600000000, -0.0013524800000000 ] - [ 0.0004570300000000, 0.0001586500000000, -0.0004239000000000 ] - [ 0.0036939600000000, 0.0013438300000000, 0.0007956600000000 ] - [ 0.0005969200000000, -0.0001182800000000, 0.0003470300000000 ] - [ 0.0001251300000000, 0.0000367700000000, -0.0003848300000000 ] - [ 0.0005357500000000, 0.0001423600000000, 0.0000037100000000 ] - [ -0.0277423400000000, 0.0100736400000000, -0.0101314600000000 ] - [ -0.0001602800000000, 0.0001995000000000, -0.0001038600000000 ] - [ 0.0008381600000000, 0.0005170800000000, -0.0009924000000000 ] - [ -0.0000264900000000, 0.0000696600000000, 0.0007657500000000 ] - [ -0.0001291700000000, -0.0002298100000000, -0.0001127600000000 ] - [ -0.0002138600000000, -0.0001192200000000, -0.0003685900000000 ] - [ 0.0001494400000000, 0.0000974900000000, -0.0004276100000000 ] - [ 0.0002467100000000, 0.0000692900000000, -0.0005591300000000 ] - [ 0.0008631600000000, -0.0001270500000000, -0.0010435300000000 ] - [ 0.0002251800000000, -0.0000745400000000, -0.0004951600000000 ] - [ -0.0001438600000000, -0.0004599300000000, 0.0007514000000000 ] - [ -0.0000701100000000, -0.0005821100000000, -0.0002561500000000 ] - [ -0.0001478400000000, -0.0001169100000000, 0.0002364700000000 ] - [ -0.0000715000000000, -0.0001965500000000, 0.0003077900000000 ] - [ 0.0000038600000000, 0.0008538400000000, 0.0000087200000000 ] - [ 0.0000976600000000, 0.0002175700000000, -0.0001741200000000 ] - [ 0.0000318000000000, 0.0002546400000000, 0.0000850000000000 ] - [ 0.0000724800000000, 0.0002076500000000, 0.0002524300000000 ] - [ -0.1106542900000000, 0.0641140200000000, -0.1160418000000000 ] - [ -0.0000240000000000, 0.0001231200000000, 0.0003817000000000 ] - [ 0.0002084500000000, -0.0001920500000000, -0.0000113400000000 ] - [ -0.0004220000000000, -0.0003606300000000, -0.0016203900000000 ] - [ -0.0002570500000000, 0.0013156900000000, 0.0000839300000000 ] - [ -0.0000456400000000, 0.0002388900000000, 0.0000981400000000 ] - [ 0.0004164500000000, 0.0019241000000000, -0.0001183400000000 ] - [ 0.0000447800000000, 0.0001189900000000, -0.0000321400000000 ] - [ 0.0002182500000000, -0.0003485700000000, 0.0000025900000000 ] - [ -0.0000432800000000, -0.0002251000000000, 0.0002604000000000 ] - [ 0.0001846000000000, -0.0002948100000000, -0.0002488600000000 ] - [ 0.0000985300000000, -0.0003609100000000, -0.0000356100000000 ] - [ -0.0001269600000000, 0.0000985300000000, -0.0004494500000000 ] - [ -0.0001264200000000, 0.0000991600000000, -0.0004445500000000 ] - [ -0.0000416300000000, 0.0002395300000000, 0.0002027900000000 ] - [ -0.0000468600000000, 0.0002604400000000, 0.0001784700000000 ] - [ 0.0000021700000000, 0.0002857100000000, 0.0000680800000000 ] - [ 0.0000403400000000, 0.0007974100000000, 0.0000716300000000 ] - [ 0.0001016800000000, -0.0002565600000000, 0.0002222100000000 ] - [ -0.0000934900000000, -0.0001091600000000, 0.0004368900000000 ] - [ 0.1499335200000000, -0.0789761300000000, 0.1574372100000000 ] - [ 0.0005985500000000, 0.0004302900000000, 0.0004449100000000 ] - [ -0.0011676300000000, 0.0001742300000000, 0.0015970600000000 ] - [ -0.0011634300000000, 0.0004080700000000, 0.0000632100000000 ] - [ -0.0001547700000000, 0.0002534900000000, -0.0004939600000000 ] - [ -0.0002321500000000, 0.0004036100000000, -0.0006769300000000 ] - [ 0.0002385600000000, -0.0000671400000000, -0.0016830800000000 ] - [ 0.0005031700000000, 0.0000853800000000, 0.0005989500000000 ] - [ -0.0011522700000000, -0.0002971200000000, 0.0000005200000000 ] - [ 0.0000769700000000, -0.0004162900000000, -0.0007074200000000 ] - [ -0.0005823200000000, -0.0002373600000000, 0.0008094000000000 ] - [ -0.0003645400000000, -0.0002921700000000, 0.0005064200000000 ] - [ 0.0005680300000000, -0.0004112400000000, 0.0006196900000000 ] - [ 0.0005671700000000, -0.0004300200000000, 0.0008015100000000 ] - [ 0.0001732300000000, 0.0003796200000000, -0.0006525600000000 ] - [ 0.0001059800000000, 0.0004094400000000, -0.0005597800000000 ] - [ -0.0000343100000000, -0.0001138900000000, -0.0003298200000000 ] - [ -0.0000168300000000, -0.0001916000000000, -0.0002091200000000 ] - [ 0.0003220700000000, 0.0000037800000000, 0.0004466900000000 ] - [ -0.0092164300000000, 0.0078299700000000, -0.0261944500000000 ] - [ -0.0001629900000000, -0.0004249100000000, -0.0004912700000000 ] - [ -0.0005546100000000, -0.0004698600000000, -0.0003119400000000 ] - [ -0.0014553100000000, 0.0010970200000000, -0.0006053100000000 ] - [ -0.0001845300000000, 0.0002422400000000, -0.0001353400000000 ] - [ -0.0001988700000000, -0.0006760700000000, 0.0002337000000000 ] - [ -0.0000256100000000, -0.0012451600000000, -0.0001299000000000 ] - [ -0.0014349200000000, -0.0011571100000000, 0.0004759500000000 ] - [ 0.0000923300000000, 0.0002773100000000, -0.0002045700000000 ] - [ -0.0001757500000000, -0.0001420200000000, -0.0001343800000000 ] - [ -0.0000514300000000, -0.0001785200000000, -0.0003372600000000 ] - [ 0.0002083800000000, 0.0001804000000000, 0.0000944400000000 ] - [ 0.0001798800000000, -0.0001434300000000, 0.0000805100000000 ] - [ 0.0011069400000000, -0.0006786900000000, 0.0007080800000000 ] - [ 0.0002321200000000, -0.0004812800000000, 0.0002780300000000 ] - [ -0.0003528400000000, -0.0002752400000000, 0.0005916800000000 ] - [ -0.0003348300000000, -0.0002455900000000, 0.0002209700000000 ] - [ 0.0000156700000000, -0.0004621600000000, 0.0001217700000000 ] - [ -0.0001218400000000, 0.0002133100000000, 0.0000409800000000 ] - [ 0.0005730400000000, 0.0004309900000000, 0.0006199700000000 ] - [ 0.0003085900000000, 0.0004805000000000, 0.0001373200000000 ] - [ -0.0000753100000000, 0.0002828900000000, 0.0002703100000000 ] - [ -0.0002855100000000, 0.0007561900000000, 0.0002708500000000 ] - [ -0.0007154000000000, 0.0017130900000000, 0.0011573100000000 ] - [ -0.0001902400000000, 0.0003321800000000, -0.0006422600000000 ] - [ 0.0000851700000000, -0.0009494500000000, -0.0002206900000000 ] - [ 0.0000583000000000, -0.0005434900000000, 0.0000280300000000 ] - [ 0.0001249800000000, -0.0018544600000000, 0.0004719100000000 ] - [ 0.0001622000000000, -0.0006075000000000, -0.0000628200000000 ] - [ -0.0002315200000000, 0.0004476500000000, -0.0004186100000000 ] - [ -0.0001034600000000, 0.0003777400000000, -0.0004433200000000 ] - [ -0.0025303700000000, 0.0004626600000000, 0.0025694600000000 ] - [ -0.0002102300000000, -0.0002106600000000, -0.0002392000000000 ] - [ -0.0006995100000000, -0.0005229700000000, -0.0006578000000000 ] - [ -0.0004891700000000, 0.0002495700000000, 0.0001704100000000 ] - [ 0.0004578800000000, 0.0007983300000000, -0.0009872400000000 ] - [ 0.0001801700000000, -0.0002239700000000, -0.0001106600000000 ] - [ 0.0082177200000000, -0.0035248900000000, -0.0036642900000000 ] - [ 0.0008826500000000, 0.0005734600000000, 0.0004689200000000 ] - [ -0.0011666200000000, 0.0008028500000000, 0.0003575100000000 ] - [ -0.0001961900000000, 0.0005659600000000, 0.0005183900000000 ] - [ -0.0005586100000000, -0.0015931200000000, -0.0000017300000000 ] - [ -0.0002436700000000, -0.0004370300000000, -0.0001434500000000 ] - [ 0.0000479500000000, 0.0004640500000000, -0.0005256100000000 ] - [ 0.0001453800000000, 0.0004338900000000, -0.0003230100000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006021400000000, -0.0003498700000000, 0.0003392700000000 ] - [ 0.0005360300000000, -0.0001509100000000, 0.0002745800000000 ] - [ -0.0004829100000000, -0.0008862800000000, 0.0003882800000000 ] - [ -0.0004788700000000, -0.0001509000000000, 0.0002299800000000 ] - [ 0.0002162600000000, 0.0008881600000000, 0.0003898000000000 ] - [ 0.0002037300000000, 0.0006158000000000, 0.0003487300000000 ] - [ -0.0003738000000000, 0.0000709700000000, -0.0003762200000000 ] - [ -0.0002068200000000, 0.0003203700000000, -0.0003476200000000 ] - [ 0.0013514000000000, -0.0002584600000000, -0.0001660800000000 ] - [ 0.0003567800000000, -0.0002809200000000, 0.0011023300000000 ] - [ 0.0001226500000000, -0.0001678600000000, -0.0003565400000000 ] - [ 0.0003239400000000, -0.0002675800000000, -0.0009174100000000 ] - [ -0.0005464600000000, 0.0004994600000000, -0.0002172900000000 ] - [ -0.0003511400000000, 0.0007257300000000, -0.0004854200000000 ] - [ 0.0021270700000000, -0.0008671300000000, 0.0009293100000000 ] - [ 0.0001361800000000, 0.0000542100000000, 0.0004644100000000 ] - [ 0.0002098700000000, -0.0003410100000000, 0.0001099400000000 ] - [ 0.0001621000000000, 0.0000082600000000, -0.0007902000000000 ] - [ 0.0003844400000000, -0.0005797700000000, -0.0004195400000000 ] - [ 0.0004284300000000, -0.0008015000000000, -0.0002580000000000 ] - [ -0.0005827500000000, -0.0006021500000000, -0.0002798300000000 ] - [ -0.0005081400000000, -0.0003728200000000, -0.0003563900000000 ] - [ -0.0013144900000000, -0.0029973000000000, 0.0005913300000000 ] - [ -0.0002812400000000, -0.0006559200000000, 0.0003496600000000 ] - [ -0.0004707400000000, -0.0004537200000000, -0.0000825100000000 ] - [ -0.0002916700000000, -0.0004134600000000, -0.0005799800000000 ] - [ 0.0002290200000000, -0.0005570400000000, 0.0002848700000000 ] - [ 0.0002409000000000, -0.0005841600000000, 0.0004488500000000 ] - [ 0.0010059900000000, 0.0038922100000000, 0.0004454200000000 ] - [ 0.0001978600000000, -0.0003886700000000, -0.0002668600000000 ] - [ -0.0000472600000000, 0.0022787900000000, 0.0012675300000000 ] - [ -0.0007730400000000, 0.0006749300000000, -0.0000628400000000 ] - [ 0.0005710400000000, -0.0004897800000000, -0.0003899200000000 ] - [ 0.0000518900000000, -0.0000820500000000, -0.0006712900000000 ] - [ -0.0008814700000000, 0.0011117400000000, -0.0010091300000000 ] - [ -0.0007889400000000, 0.0020866200000000, 0.0015359900000000 ] - [ -0.0002068400000000, 0.0022705700000000, -0.0002556500000000 ] - [ 0.0004756200000000, 0.0005758900000000, -0.0004947800000000 ] - [ -0.0010872800000000, 0.0010074500000000, -0.0004264000000000 ] - [ 0.0005025000000000, 0.0000769400000000, 0.0004174700000000 ] - [ 0.0001047200000000, 0.0004344800000000, -0.0000311100000000 ] - [ 0.0001566400000000, 0.0004968600000000, -0.0000627700000000 ] - [ -0.0247058400000000, 0.1782736100000000, 0.1208732300000000 ] - [ -0.0000571700000000, 0.0004739600000000, -0.0000184800000000 ] - [ -0.0000773000000000, 0.0003062200000000, 0.0003139700000000 ] - [ 0.0000573600000000, 0.0001824300000000, 0.0003429400000000 ] - [ -0.0000314600000000, -0.0004380600000000, -0.0003194900000000 ] - [ -0.0000088700000000, -0.0009987700000000, 0.0006997000000000 ] - [ 0.0001080900000000, 0.0000616600000000, -0.0004451700000000 ] - [ 0.0001655600000000, 0.0000069500000000, -0.0005353900000000 ] - [ 0.0001607400000000, -0.0000848200000000, -0.0003348600000000 ] - [ 0.0001698300000000, -0.0000450500000000, -0.0005534100000000 ] - [ 0.0003361300000000, 0.0004173000000000, 0.0013938300000000 ] - [ -0.0000232100000000, -0.0006955900000000, -0.0003689500000000 ] - [ 0.0000795300000000, -0.0004817400000000, 0.0001067800000000 ] - [ 0.0001527800000000, -0.0001186800000000, 0.0004665100000000 ] - [ -0.0002964400000000, 0.0002762200000000, -0.0001530500000000 ] - [ -0.0000955100000000, 0.0000251700000000, -0.0000103100000000 ] - [ 0.0002516700000000, -0.0005524600000000, 0.0009792400000000 ] - [ 0.0000997500000000, 0.0001118700000000, 0.0002837100000000 ] - [ -0.0500451300000000, 0.0647815800000000, -0.0428787000000000 ] - [ 0.0001148400000000, 0.0002191700000000, 0.0002858700000000 ] - [ 0.0000462700000000, -0.0001473300000000, -0.0001568900000000 ] - [ 0.0003800700000000, -0.0000171900000000, -0.0013772900000000 ] - [ -0.0000200200000000, -0.0017815500000000, 0.0002247900000000 ] - [ -0.0000097600000000, -0.0000981200000000, 0.0000310200000000 ] - [ -0.0002662000000000, -0.0000915100000000, -0.0000014000000000 ] - [ -0.0000681700000000, -0.0000476600000000, -0.0001183400000000 ] - [ -0.0001160600000000, -0.0002454600000000, 0.0002099600000000 ] - [ -0.0000898200000000, -0.0001924800000000, 0.0002444900000000 ] - [ 0.0001490700000000, -0.0003963700000000, -0.0000760500000000 ] - [ 0.0000855900000000, -0.0002988700000000, -0.0001448300000000 ] - [ -0.0000694200000000, -0.0000619400000000, -0.0004206400000000 ] - [ -0.0001601600000000, 0.0000270400000000, -0.0005570400000000 ] - [ -0.0000973400000000, 0.0000458200000000, 0.0003795200000000 ] - [ -0.0000862500000000, 0.0001709600000000, 0.0002121700000000 ] - [ -0.0000628600000000, -0.0004514700000000, 0.0001480100000000 ] - [ -0.0003036900000000, -0.0010361100000000, -0.0001162900000000 ] - [ 0.0000387600000000, -0.0002594600000000, 0.0003361800000000 ] - [ 0.0000141300000000, -0.0001774100000000, 0.0002511500000000 ] - [ 0.0800275300000000, -0.2596279600000000, -0.0966482700000000 ] - [ 0.0002481500000000, -0.0000422800000000, 0.0007200900000000 ] - [ -0.0002695800000000, -0.0000111400000000, 0.0005745100000000 ] - [ -0.0004990000000000, -0.0000121100000000, 0.0007422400000000 ] - [ -0.0004202300000000, 0.0015367000000000, -0.0011473600000000 ] - [ -0.0002729000000000, 0.0006397500000000, -0.0005512400000000 ] - [ -0.0006086300000000, -0.0012645000000000, -0.0016049500000000 ] - [ -0.0007607400000000, -0.0007960000000000, 0.0010259200000000 ] - [ 0.0003855700000000, -0.0005608000000000, -0.0007636300000000 ] - [ 0.0002620900000000, -0.0005279100000000, -0.0005654300000000 ] - [ -0.0004408300000000, -0.0000121600000000, 0.0005943600000000 ] - [ -0.0003857900000000, -0.0002136500000000, 0.0007233800000000 ] - [ 0.0002487200000000, 0.0003750700000000, 0.0009872000000000 ] - [ 0.0002681500000000, 0.0003779900000000, 0.0001039400000000 ] - [ 0.0002980300000000, 0.0006236600000000, -0.0007035600000000 ] - [ 0.0002685500000000, 0.0005960300000000, -0.0005519100000000 ] - [ -0.0000977700000000, 0.0002443800000000, -0.0003782600000000 ] - [ -0.0000545000000000, 0.0000562900000000, -0.0001129100000000 ] - [ -0.0002472400000000, -0.0010877300000000, 0.0003888400000000 ] - [ -0.0061221000000000, -0.0066051000000000, -0.0097953200000000 ] - [ 0.0000525200000000, -0.0004652200000000, -0.0005537300000000 ] - [ 0.0000354000000000, -0.0004000800000000, -0.0003348800000000 ] - [ -0.0001070600000000, 0.0001705100000000, -0.0005131700000000 ] - [ -0.0000463900000000, 0.0000830300000000, -0.0000697300000000 ] - [ -0.0000411400000000, -0.0000151100000000, -0.0002224300000000 ] - [ 0.0005932800000000, 0.0001526100000000, 0.0009042400000000 ] - [ 0.0009289300000000, -0.0000111300000000, -0.0001336400000000 ] - [ 0.0004177700000000, 0.0002699800000000, 0.0000804200000000 ] - [ -0.0000408500000000, 0.0001593300000000, -0.0002148100000000 ] - [ 0.0000506500000000, -0.0000323400000000, -0.0002638300000000 ] - [ 0.0002375900000000, 0.0007607800000000, -0.0000131300000000 ] - [ 0.0004030300000000, 0.0011816300000000, 0.0002523200000000 ] - [ -0.0000482300000000, 0.0010753500000000, -0.0007855200000000 ] - [ -0.0000122600000000, -0.0000824500000000, 0.0008060100000000 ] - [ -0.0003353800000000, -0.0002565600000000, 0.0003601200000000 ] - [ -0.0001374000000000, -0.0003383700000000, 0.0003434200000000 ] - [ -0.0000505900000000, 0.0017481500000000, -0.0000842800000000 ] - [ -0.0001415900000000, 0.0005060800000000, 0.0001706200000000 ] - [ -0.0003055600000000, 0.0012796100000000, 0.0004330100000000 ] - [ -0.0000046100000000, 0.0004028500000000, 0.0002069900000000 ] - [ -0.0002173600000000, 0.0005250300000000, 0.0005116100000000 ] - [ -0.0002717600000000, 0.0007023900000000, 0.0001209600000000 ] - [ -0.0017153500000000, 0.0002648900000000, 0.0004320800000000 ] - [ -0.0001574700000000, 0.0001294600000000, -0.0004622100000000 ] - [ 0.0006029500000000, -0.0003491900000000, 0.0000763300000000 ] - [ 0.0002836600000000, -0.0002815700000000, -0.0001376100000000 ] - [ 0.0013036400000000, 0.0010976500000000, -0.0005369300000000 ] - [ 0.0001790400000000, -0.0003748600000000, 0.0001561000000000 ] - [ 0.0000348600000000, 0.0007494300000000, -0.0005993900000000 ] - [ 0.0000201600000000, 0.0005777500000000, -0.0003689700000000 ] - [ -0.0002804900000000, -0.0015704900000000, 0.0002461900000000 ] - [ -0.0001691000000000, -0.0004890600000000, 0.0002791600000000 ] - [ 0.0002110900000000, -0.0001399500000000, -0.0001392400000000 ] - [ 0.0000550300000000, 0.0001883700000000, -0.0001886900000000 ] - [ -0.0011472600000000, 0.0002020200000000, -0.0023170700000000 ] - [ -0.0000207300000000, -0.0002286400000000, 0.0001195700000000 ] - [ 0.0028004300000000, 0.0141532300000000, 0.0298345100000000 ] - [ -0.0000548100000000, 0.0001814100000000, -0.0000399300000000 ] - [ -0.0003466300000000, -0.0000858700000000, 0.0002974500000000 ] - [ -0.0001409100000000, 0.0001867300000000, 0.0003931700000000 ] - [ 0.0001510200000000, -0.0001820700000000, -0.0002289500000000 ] - [ -0.0001058800000000, -0.0002731600000000, -0.0000226000000000 ] - [ -0.0000687900000000, 0.0006534200000000, -0.0005773500000000 ] - [ -0.0009638100000000, 0.0024338800000000, -0.0000642900000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004128300000000, 0.0007091500000000, 0.0002877200000000 ] - [ 0.0004793400000000, 0.0005111000000000, 0.0003546900000000 ] - [ -0.0005297200000000, 0.0012474600000000, 0.0002399200000000 ] - [ -0.0005359900000000, 0.0005098300000000, 0.0003986500000000 ] - [ 0.0001798400000000, 0.0000591500000000, 0.0003353800000000 ] - [ 0.0001952500000000, 0.0003323000000000, 0.0003755800000000 ] - [ -0.0000269500000000, 0.0008778100000000, -0.0003486300000000 ] - [ -0.0001952000000000, 0.0006279400000000, -0.0003779600000000 ] - [ -0.0013597900000000, 0.0002636100000000, 0.0013459600000000 ] - [ -0.0003605100000000, 0.0002968100000000, 0.0000662500000000 ] - [ -0.0001238100000000, 0.0001687900000000, -0.0008223000000000 ] - [ -0.0003273300000000, 0.0002683100000000, -0.0002558200000000 ] - [ -0.0004701300000000, -0.0001445400000000, -0.0004132900000000 ] - [ -0.0006690600000000, -0.0003707500000000, -0.0001400400000000 ] - [ -0.0021154900000000, 0.0008796300000000, 0.0002525800000000 ] - [ -0.0001365600000000, -0.0000527800000000, 0.0007107100000000 ] - [ 0.0001927100000000, 0.0012929200000000, -0.0008398800000000 ] - [ 0.0002403000000000, 0.0009413700000000, 0.0000697200000000 ] - [ 0.0006315900000000, 0.0002250000000000, -0.0002099100000000 ] - [ 0.0005855000000000, 0.0004473500000000, -0.0003688000000000 ] - [ -0.0004339300000000, 0.0002472600000000, -0.0003490900000000 ] - [ -0.0005080300000000, 0.0000175400000000, -0.0002717200000000 ] - [ 0.0009134400000000, 0.0020445500000000, 0.0001184400000000 ] - [ -0.0001185700000000, -0.0002896200000000, 0.0003761600000000 ] - [ 0.0000690400000000, -0.0004954400000000, -0.0006440500000000 ] - [ -0.0001111600000000, -0.0005368600000000, -0.0001445800000000 ] - [ 0.0001708300000000, -0.0003894200000000, 0.0004396900000000 ] - [ 0.0001577400000000, -0.0003613000000000, 0.0002772000000000 ] - [ -0.0005880500000000, -0.0051999200000000, -0.0012736900000000 ] - [ 0.0002052700000000, -0.0005603100000000, -0.0004600700000000 ] - [ -0.0009660500000000, -0.0026471000000000, -0.0006235300000000 ] - [ -0.0002370900000000, -0.0010465700000000, 0.0006816200000000 ] - [ -0.0005764700000000, 0.0004931300000000, -0.0007879100000000 ] - [ -0.0000524500000000, 0.0000821600000000, -0.0005047400000000 ] - [ 0.0004872300000000, -0.0001684100000000, 0.0017413000000000 ] - [ 0.0004080000000000, -0.0011242600000000, -0.0008074300000000 ] - [ 0.0012123500000000, -0.0019038600000000, -0.0003796400000000 ] - [ 0.0005405700000000, -0.0002208600000000, -0.0001320700000000 ] - [ 0.0020909000000000, -0.0013842200000000, 0.0010613200000000 ] - [ 0.0005119800000000, -0.0004355600000000, 0.0002090500000000 ] - [ 0.0000635300000000, 0.0000645300000000, -0.0003389600000000 ] - [ 0.0000070500000000, 0.0000032800000000, -0.0003067300000000 ] - [ 0.0237440400000000, -0.1715267500000000, -0.1112199800000000 ] - [ -0.0001110000000000, 0.0000245100000000, -0.0003527300000000 ] - [ -0.0001245500000000, -0.0000922300000000, 0.0005247200000000 ] - [ -0.0002570600000000, 0.0000344000000000, 0.0004863200000000 ] - [ -0.0001374100000000, -0.0000578400000000, -0.0000515700000000 ] - [ -0.0001587800000000, 0.0004970900000000, -0.0010637100000000 ] - [ 0.0000885800000000, 0.0001558800000000, -0.0003867200000000 ] - [ 0.0000306500000000, 0.0002106100000000, -0.0002954100000000 ] - [ 0.0000331300000000, -0.0001321400000000, -0.0004951000000000 ] - [ 0.0000262900000000, -0.0001723100000000, -0.0002775200000000 ] - [ -0.0001680100000000, -0.0009189400000000, -0.0010328900000000 ] - [ 0.0001923500000000, 0.0001968700000000, 0.0007410200000000 ] - [ 0.0001177000000000, 0.0002669200000000, 0.0007247700000000 ] - [ 0.0000471200000000, -0.0000959400000000, 0.0003685500000000 ] - [ 0.0002972500000000, -0.0002755400000000, 0.0000057900000000 ] - [ 0.0000955200000000, -0.0000263300000000, -0.0001361200000000 ] - [ -0.0000843200000000, 0.0010577400000000, -0.0006146200000000 ] - [ 0.0000689700000000, 0.0003878800000000, 0.0000853300000000 ] - [ 0.0497512100000000, -0.0660292100000000, 0.0437722800000000 ] - [ 0.0000832400000000, -0.0000031400000000, 0.0005473900000000 ] - [ -0.0002455200000000, -0.0000691600000000, -0.0006780000000000 ] - [ -0.0005783500000000, -0.0002027000000000, 0.0005553900000000 ] - [ 0.0000219100000000, 0.0017866400000000, -0.0000798100000000 ] - [ 0.0000108000000000, 0.0000910300000000, 0.0001158700000000 ] - [ 0.0002634600000000, 0.0000833500000000, -0.0001451700000000 ] - [ 0.0000688100000000, 0.0000518800000000, -0.0000283800000000 ] - [ -0.0000539000000000, -0.0002543800000000, 0.0001595600000000 ] - [ -0.0000790400000000, -0.0003070500000000, 0.0001242400000000 ] - [ 0.0000195900000000, -0.0001005800000000, -0.0002958700000000 ] - [ 0.0000829300000000, -0.0001983300000000, -0.0002263900000000 ] - [ -0.0001296700000000, 0.0002789300000000, -0.0004140400000000 ] - [ -0.0000371100000000, 0.0001902300000000, -0.0002744300000000 ] - [ -0.0000715600000000, 0.0004550800000000, -0.0000116900000000 ] - [ -0.0000826600000000, 0.0003285300000000, 0.0001575400000000 ] - [ 0.0000637400000000, 0.0004568100000000, -0.0000020600000000 ] - [ 0.0003057700000000, 0.0010352700000000, 0.0002648000000000 ] - [ -0.0002368000000000, 0.0000434400000000, 0.0004974700000000 ] - [ -0.0002129100000000, -0.0000383300000000, 0.0005825500000000 ] - [ -0.0783644800000000, 0.2561295700000000, 0.0876156800000000 ] - [ 0.0003592700000000, 0.0007793700000000, 0.0005380300000000 ] - [ -0.0003364300000000, 0.0007486600000000, 0.0006792100000000 ] - [ -0.0001024400000000, 0.0007480000000000, 0.0005175300000000 ] - [ -0.0001888500000000, -0.0008099000000000, -0.0001057100000000 ] - [ -0.0003372400000000, 0.0000927300000000, -0.0007068400000000 ] - [ -0.0000017900000000, 0.0005348100000000, 0.0003565800000000 ] - [ 0.0001474300000000, 0.0000716200000000, -0.0022958400000000 ] - [ 0.0002320000000000, -0.0001690100000000, -0.0004959800000000 ] - [ 0.0003498000000000, -0.0002042400000000, -0.0006922100000000 ] - [ -0.0001682100000000, -0.0007251000000000, 0.0006637500000000 ] - [ -0.0002224000000000, -0.0005229900000000, 0.0005337200000000 ] - [ 0.0003607800000000, -0.0011137500000000, 0.0002723000000000 ] - [ 0.0003395300000000, -0.0011110200000000, 0.0011477100000000 ] - [ 0.0003140000000000, 0.0001067300000000, -0.0005529800000000 ] - [ 0.0003430600000000, 0.0001359900000000, -0.0007068400000000 ] - [ 0.0000019800000000, -0.0006882300000000, -0.0001775400000000 ] - [ -0.0000422700000000, -0.0004996500000000, -0.0004478000000000 ] - [ 0.0003451400000000, 0.0006486200000000, 0.0001677800000000 ] - [ 0.0064080300000000, 0.0060048400000000, 0.0106132800000000 ] - [ 0.0000328300000000, -0.0003768700000000, -0.0002758200000000 ] - [ 0.0000516600000000, -0.0004418900000000, -0.0004975200000000 ] - [ 0.0002088800000000, 0.0002705300000000, -0.0000423000000000 ] - [ 0.0001449500000000, 0.0003610200000000, -0.0004901200000000 ] - [ -0.0003166400000000, -0.0006971700000000, 0.0003955100000000 ] - [ -0.0009579400000000, -0.0008647700000000, -0.0007380600000000 ] - [ -0.0005658300000000, 0.0007290700000000, -0.0000415900000000 ] - [ -0.0000606100000000, 0.0004478800000000, -0.0002531100000000 ] - [ 0.0001400900000000, -0.0006032400000000, -0.0003447700000000 ] - [ 0.0000464800000000, -0.0004107000000000, -0.0002934300000000 ] - [ 0.0001197600000000, -0.0000402100000000, 0.0001865300000000 ] - [ -0.0000484300000000, -0.0004672100000000, -0.0000822800000000 ] - [ 0.0001280800000000, -0.0019096800000000, 0.0016054500000000 ] - [ 0.0000963200000000, -0.0007635100000000, 0.0000240600000000 ] - [ 0.0002525900000000, -0.0005880400000000, 0.0004718800000000 ] - [ 0.0000559000000000, -0.0005069100000000, 0.0004883200000000 ] - [ -0.0003103400000000, -0.0010343600000000, 0.0002579800000000 ] - [ -0.0002171600000000, 0.0002103800000000, 0.0000004500000000 ] - [ 0.0004021500000000, -0.0008421500000000, 0.0001279400000000 ] - [ 0.0000985700000000, 0.0000350400000000, 0.0003509500000000 ] - [ 0.0001211000000000, -0.0000849200000000, 0.0000463900000000 ] - [ 0.0001750000000000, -0.0002637200000000, 0.0004336900000000 ] - [ 0.0016303100000000, 0.0001780300000000, -0.0009981700000000 ] - [ 0.0000614800000000, 0.0003133600000000, -0.0000935700000000 ] - [ -0.0002460000000000, -0.0003651200000000, -0.0002470300000000 ] - [ 0.0000748800000000, -0.0004363600000000, -0.0000353100000000 ] - [ -0.0009555100000000, -0.0018149500000000, 0.0007136100000000 ] - [ 0.0001786000000000, -0.0003410000000000, 0.0000172300000000 ] - [ 0.0000508100000000, 0.0000930900000000, -0.0002304900000000 ] - [ 0.0000656700000000, 0.0002656400000000, -0.0004628600000000 ] - [ 0.0001957100000000, 0.0011274400000000, 0.0003046600000000 ] - [ 0.0000748900000000, 0.0000479100000000, 0.0002834700000000 ] - [ -0.0005684300000000, 0.0008603700000000, -0.0000307700000000 ] - [ -0.0004109400000000, 0.0005281300000000, 0.0000149400000000 ] - [ 0.0010664100000000, -0.0010477000000000, 0.0014981100000000 ] - [ -0.0000653400000000, -0.0006142600000000, -0.0009549500000000 ] - [ -0.0027195700000000, -0.0133731300000000, -0.0289290400000000 ] - [ 0.0001333200000000, 0.0006609900000000, 0.0008746600000000 ] - [ 0.0002700700000000, 0.0009266200000000, 0.0005301200000000 ] - [ 0.0000579100000000, 0.0006567400000000, 0.0004375500000000 ] - [ -0.0005066300000000, -0.0005322200000000, 0.0000565800000000 ] - [ -0.0002513000000000, -0.0004431100000000, -0.0001498100000000 ] - [ -0.0000162800000000, 0.0001889300000000, -0.0002523100000000 ] - [ 0.0008882600000000, -0.0016064500000000, -0.0007732000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006809900000000, 0.0000259600000000, 0.0004584600000000 ] - [ 0.0003799700000000, 0.0003478100000000, 0.0001295300000000 ] - [ -0.0004610700000000, 0.0001727100000000, 0.0009243200000000 ] - [ -0.0004753700000000, 0.0000964600000000, -0.0002020000000000 ] - [ 0.0000266100000000, 0.0003903000000000, 0.0011324600000000 ] - [ 0.0000675800000000, 0.0004886200000000, -0.0002579300000000 ] - [ -0.0002878600000000, 0.0003944500000000, -0.0000041600000000 ] - [ -0.0001764200000000, 0.0005114300000000, -0.0006906500000000 ] - [ 0.0018483600000000, -0.0012437100000000, -0.0001552300000000 ] - [ -0.0009383000000000, 0.0019373400000000, -0.0007334300000000 ] - [ -0.0001848400000000, 0.0002909400000000, -0.0007767800000000 ] - [ 0.0002363800000000, -0.0003025700000000, -0.0005785200000000 ] - [ -0.0007912300000000, 0.0003182700000000, -0.0008119100000000 ] - [ -0.0002683900000000, 0.0000295000000000, 0.0000194100000000 ] - [ -0.0000458200000000, 0.0009245300000000, 0.0038459300000000 ] - [ 0.0000968700000000, -0.0000188900000000, -0.0005335800000000 ] - [ 0.0002085600000000, 0.0007204800000000, -0.0002341700000000 ] - [ 0.0002558200000000, 0.0002257900000000, -0.0006094100000000 ] - [ 0.0003460800000000, -0.0004277500000000, -0.0006224700000000 ] - [ 0.0006605400000000, -0.0000258300000000, -0.0000568000000000 ] - [ -0.0006566200000000, -0.0002979000000000, 0.0000154700000000 ] - [ -0.0005030700000000, -0.0001271900000000, -0.0006224800000000 ] - [ -0.0008976000000000, -0.0022687300000000, 0.0023247300000000 ] - [ -0.0000958500000000, -0.0002088600000000, -0.0004771000000000 ] - [ 0.0000695200000000, -0.0001857400000000, -0.0002041100000000 ] - [ -0.0004971700000000, -0.0007824700000000, -0.0006310600000000 ] - [ 0.0002025600000000, -0.0006385900000000, 0.0001407900000000 ] - [ 0.0000199200000000, -0.0002081400000000, 0.0005275000000000 ] - [ 0.0005963300000000, 0.0010419000000000, 0.0023655400000000 ] - [ 0.0001894800000000, -0.0003455600000000, -0.0013272100000000 ] - [ 0.0002613000000000, 0.0012954400000000, 0.0010402600000000 ] - [ -0.0007857800000000, -0.0015418700000000, -0.0024096800000000 ] - [ -0.0000535400000000, 0.0001717600000000, 0.0000561500000000 ] - [ 0.0000440200000000, -0.0000339500000000, -0.0010225100000000 ] - [ -0.0012663800000000, 0.0002843500000000, -0.0022318000000000 ] - [ 0.0023036500000000, 0.0021260200000000, -0.0003890400000000 ] - [ 0.0023672700000000, 0.0005146800000000, 0.0030327500000000 ] - [ 0.0007280400000000, 0.0001353600000000, -0.0013607800000000 ] - [ -0.0012678600000000, -0.0011226400000000, 0.0028605000000000 ] - [ 0.0007574800000000, -0.0001299100000000, -0.0007161100000000 ] - [ 0.0001683000000000, -0.0000157300000000, -0.0006066300000000 ] - [ -0.0004734800000000, 0.0004984900000000, -0.0000173200000000 ] - [ -0.0046676600000000, 0.1463406600000000, 0.1552310600000000 ] - [ -0.0000721200000000, -0.0005295300000000, -0.0015522100000000 ] - [ 0.0004406600000000, 0.0001586400000000, 0.0001501800000000 ] - [ -0.0003326600000000, 0.0001878300000000, -0.0002078700000000 ] - [ -0.0000373900000000, -0.0004844600000000, -0.0005090100000000 ] - [ -0.0001011400000000, 0.0001882000000000, -0.0004275700000000 ] - [ 0.0001260300000000, 0.0000791600000000, -0.0005531600000000 ] - [ 0.0000450500000000, 0.0001360600000000, -0.0002664400000000 ] - [ -0.0003946000000000, -0.0001179600000000, 0.0002697200000000 ] - [ 0.0002679800000000, -0.0000477000000000, -0.0008323500000000 ] - [ -0.0002148400000000, 0.0004643100000000, 0.0001936900000000 ] - [ -0.0001557500000000, -0.0011693000000000, -0.0010162900000000 ] - [ 0.0003000900000000, -0.0004126400000000, 0.0005302400000000 ] - [ 0.0000460800000000, -0.0000454700000000, 0.0001989800000000 ] - [ -0.0002420400000000, -0.0007010600000000, -0.0000595500000000 ] - [ 0.0001581000000000, 0.0005165100000000, -0.0002366300000000 ] - [ 0.0001861400000000, -0.0001648800000000, 0.0008558800000000 ] - [ 0.0000616500000000, 0.0004244100000000, -0.0001728100000000 ] - [ 0.1216655700000000, -0.0650576200000000, 0.1785750000000000 ] - [ -0.0005633400000000, 0.0004758600000000, -0.0010271100000000 ] - [ -0.0007868400000000, 0.0001282300000000, -0.0016408200000000 ] - [ 0.0011649300000000, -0.0009044900000000, 0.0000622700000000 ] - [ -0.0001395300000000, 0.0005443900000000, 0.0002753300000000 ] - [ 0.0000378000000000, -0.0003354300000000, -0.0000590400000000 ] - [ 0.0000736700000000, 0.0003480500000000, 0.0002284800000000 ] - [ -0.0001002700000000, -0.0002394200000000, -0.0002776800000000 ] - [ -0.0001821900000000, -0.0000434900000000, 0.0006656700000000 ] - [ -0.0000718000000000, -0.0004188200000000, -0.0001827500000000 ] - [ 0.0000528000000000, -0.0005052600000000, 0.0002752600000000 ] - [ 0.0000919300000000, 0.0000482800000000, -0.0006413700000000 ] - [ -0.0000012300000000, 0.0001172700000000, -0.0001418900000000 ] - [ -0.0001988700000000, 0.0000512100000000, -0.0006892100000000 ] - [ -0.0000837200000000, 0.0002393900000000, 0.0002406800000000 ] - [ -0.0000925600000000, 0.0002563200000000, 0.0001130900000000 ] - [ 0.0001181700000000, 0.0009683600000000, 0.0000480600000000 ] - [ -0.0001934700000000, -0.0012451400000000, 0.0000971600000000 ] - [ -0.0003849100000000, 0.0000591700000000, 0.0009248500000000 ] - [ 0.0001480200000000, -0.0002299700000000, -0.0000426600000000 ] - [ -0.1472544500000000, -0.0990635800000000, -0.4024556800000000 ] - [ 0.0004887300000000, 0.0004574900000000, 0.0028613100000000 ] - [ -0.0008694700000000, 0.0004813300000000, 0.0010688500000000 ] - [ 0.0006576900000000, 0.0003147400000000, 0.0010717900000000 ] - [ -0.0004402800000000, 0.0008845000000000, -0.0014573500000000 ] - [ -0.0002574800000000, 0.0002881800000000, -0.0000728300000000 ] - [ 0.0007559700000000, -0.0013474700000000, 0.0007730100000000 ] - [ -0.0015329600000000, 0.0012901000000000, 0.0009255600000000 ] - [ 0.0009383900000000, -0.0004977700000000, -0.0017185000000000 ] - [ 0.0002280400000000, -0.0003022800000000, 0.0000791500000000 ] - [ -0.0001247500000000, -0.0003335100000000, -0.0000812800000000 ] - [ -0.0004260300000000, -0.0004628600000000, 0.0012933900000000 ] - [ 0.0001328300000000, 0.0001532600000000, 0.0008695800000000 ] - [ 0.0003144400000000, -0.0007237900000000, 0.0008718000000000 ] - [ 0.0002822300000000, 0.0004403700000000, -0.0005636700000000 ] - [ 0.0003756900000000, 0.0002876300000000, -0.0006695200000000 ] - [ 0.0000096400000000, -0.0002548900000000, -0.0005241600000000 ] - [ -0.0000702900000000, -0.0001416800000000, 0.0000052000000000 ] - [ -0.0001532600000000, -0.0000803500000000, 0.0025449900000000 ] - [ 0.0272693900000000, -0.0135174500000000, 0.0328629200000000 ] - [ 0.0000504200000000, -0.0004351700000000, -0.0000014300000000 ] - [ 0.0001592400000000, -0.0003608900000000, -0.0008452200000000 ] - [ 0.0008607100000000, -0.0003453200000000, -0.0004303700000000 ] - [ -0.0001237000000000, 0.0003048200000000, 0.0001533200000000 ] - [ -0.0005720600000000, -0.0014618400000000, 0.0007715400000000 ] - [ 0.0002961600000000, 0.0008476600000000, 0.0001188900000000 ] - [ -0.0002801500000000, 0.0002840700000000, -0.0012480600000000 ] - [ 0.0004974600000000, 0.0004451200000000, 0.0005464700000000 ] - [ 0.0000441200000000, -0.0002097600000000, -0.0006155800000000 ] - [ 0.0000912800000000, -0.0002109800000000, 0.0000272100000000 ] - [ 0.0000561800000000, -0.0002468700000000, 0.0002018500000000 ] - [ 0.0003475600000000, 0.0011655700000000, 0.0000153000000000 ] - [ -0.0001407100000000, -0.0020312100000000, -0.0005606700000000 ] - [ -0.0000668000000000, 0.0001411300000000, 0.0013844200000000 ] - [ -0.0002270300000000, -0.0001171700000000, -0.0001282700000000 ] - [ 0.0003015000000000, -0.0007603100000000, 0.0009718600000000 ] - [ -0.0001016800000000, 0.0000630700000000, -0.0002671600000000 ] - [ -0.0001851700000000, 0.0005749700000000, 0.0003597300000000 ] - [ -0.0005107700000000, 0.0009291000000000, -0.0005113900000000 ] - [ -0.0000415800000000, -0.0001518200000000, 0.0010016900000000 ] - [ -0.0003058800000000, 0.0005704600000000, 0.0008972500000000 ] - [ 0.0002574600000000, -0.0002556600000000, -0.0003149200000000 ] - [ -0.0013888000000000, 0.0008185300000000, -0.0017220600000000 ] - [ 0.0004214300000000, -0.0000686600000000, 0.0009204300000000 ] - [ 0.0005368000000000, 0.0002523600000000, -0.0000831800000000 ] - [ 0.0000227100000000, -0.0007969100000000, 0.0001106300000000 ] - [ -0.0001069000000000, -0.0010422900000000, -0.0009686500000000 ] - [ 0.0003142700000000, 0.0000071900000000, 0.0006504700000000 ] - [ 0.0000456100000000, 0.0003321600000000, -0.0006503300000000 ] - [ 0.0000886100000000, 0.0005075600000000, -0.0001786100000000 ] - [ -0.0020720000000000, 0.0001219600000000, -0.0006504400000000 ] - [ 0.0003767400000000, -0.0002736100000000, 0.0014879200000000 ] - [ 0.0005577600000000, 0.0008706600000000, 0.0000368600000000 ] - [ -0.0007084600000000, 0.0001140300000000, 0.0003422900000000 ] - [ 0.0004324700000000, -0.0022088800000000, -0.0010870400000000 ] - [ -0.0001369900000000, 0.0003322000000000, 0.0008306000000000 ] - [ 0.0026058200000000, 0.0306194300000000, 0.0303727100000000 ] - [ -0.0000825800000000, 0.0003969900000000, 0.0025964400000000 ] - [ 0.0008742000000000, 0.0000400500000000, -0.0003222400000000 ] - [ -0.0002025100000000, 0.0005549200000000, 0.0010961900000000 ] - [ -0.0000924300000000, -0.0005801100000000, -0.0005715700000000 ] - [ -0.0001163300000000, -0.0001909600000000, 0.0002489000000000 ] - [ -0.0000074000000000, 0.0002810900000000, -0.0000043200000000 ] - [ -0.0004494100000000, 0.0012051800000000, -0.0006561800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003334200000000, 0.0003323600000000, 0.0001714400000000 ] - [ 0.0006353000000000, 0.0000101900000000, 0.0004985200000000 ] - [ -0.0005540400000000, 0.0001858600000000, -0.0002963300000000 ] - [ -0.0005399300000000, 0.0002616400000000, 0.0008317800000000 ] - [ 0.0003732100000000, 0.0005559300000000, -0.0004059700000000 ] - [ 0.0003324500000000, 0.0004583300000000, 0.0009834600000000 ] - [ -0.0001139700000000, 0.0005538100000000, -0.0007204500000000 ] - [ -0.0002247400000000, 0.0004371500000000, -0.0000342000000000 ] - [ -0.0018552100000000, 0.0012427900000000, 0.0013373300000000 ] - [ 0.0009376200000000, -0.0019317500000000, 0.0019040600000000 ] - [ 0.0001841000000000, -0.0002897800000000, -0.0003988100000000 ] - [ -0.0002374000000000, 0.0003042900000000, -0.0005980800000000 ] - [ -0.0002240900000000, 0.0000366300000000, 0.0001846100000000 ] - [ -0.0007510000000000, 0.0003271500000000, -0.0006481400000000 ] - [ 0.0000390700000000, -0.0009165300000000, -0.0026686300000000 ] - [ -0.0000966100000000, 0.0000175700000000, 0.0017104500000000 ] - [ 0.0001928900000000, 0.0002305500000000, -0.0004899500000000 ] - [ 0.0001460400000000, 0.0007233400000000, -0.0001164700000000 ] - [ 0.0006698700000000, 0.0000722100000000, -0.0000043000000000 ] - [ 0.0003548800000000, -0.0003311200000000, -0.0005723700000000 ] - [ -0.0003586100000000, -0.0000574600000000, -0.0006429700000000 ] - [ -0.0005128200000000, -0.0002293900000000, -0.0000054300000000 ] - [ 0.0005017100000000, 0.0013318800000000, -0.0016030000000000 ] - [ -0.0003046800000000, -0.0007401500000000, 0.0012047500000000 ] - [ -0.0004683100000000, -0.0007607200000000, -0.0005190000000000 ] - [ 0.0000950800000000, -0.0001658000000000, -0.0000943200000000 ] - [ 0.0001983100000000, -0.0003091300000000, 0.0005858300000000 ] - [ 0.0003796000000000, -0.0007391500000000, 0.0001972100000000 ] - [ -0.0001932800000000, -0.0019809100000000, -0.0030812400000000 ] - [ 0.0002113000000000, -0.0006009300000000, 0.0006003800000000 ] - [ -0.0013350300000000, -0.0016974100000000, -0.0002784200000000 ] - [ -0.0002216600000000, 0.0011806000000000, 0.0030403100000000 ] - [ 0.0000533100000000, -0.0001709500000000, -0.0012314200000000 ] - [ -0.0000449300000000, 0.0000350800000000, -0.0001531700000000 ] - [ 0.0008673400000000, 0.0006570900000000, 0.0029646700000000 ] - [ -0.0026849400000000, -0.0011675300000000, 0.0010758700000000 ] - [ -0.0013015100000000, -0.0001667100000000, -0.0036570600000000 ] - [ 0.0002859800000000, 0.0002206100000000, 0.0007362500000000 ] - [ 0.0022782600000000, 0.0007597900000000, -0.0022314400000000 ] - [ 0.0002600800000000, -0.0002281500000000, 0.0013411400000000 ] - [ 0.0000005400000000, 0.0005132300000000, 0.0002364700000000 ] - [ 0.0006406900000000, -0.0000000100000000, -0.0003532700000000 ] - [ 0.0044472000000000, -0.1362577700000000, -0.1500591400000000 ] - [ -0.0000962400000000, 0.0010294200000000, 0.0011846300000000 ] - [ -0.0006384500000000, 0.0000551100000000, 0.0006868500000000 ] - [ 0.0001356600000000, 0.0000291500000000, 0.0010383600000000 ] - [ -0.0001314500000000, -0.0000142300000000, 0.0001408100000000 ] - [ -0.0000669000000000, -0.0006867400000000, 0.0000565900000000 ] - [ 0.0000705200000000, 0.0001381900000000, -0.0002773100000000 ] - [ 0.0001522800000000, 0.0000806700000000, -0.0005655000000000 ] - [ 0.0005901000000000, -0.0000992400000000, -0.0010996200000000 ] - [ -0.0000717200000000, -0.0001695000000000, 0.0000014700000000 ] - [ 0.0003795000000000, -0.0009581500000000, 0.0001756300000000 ] - [ 0.0003289600000000, 0.0006749600000000, 0.0013923800000000 ] - [ -0.0001021900000000, 0.0001972900000000, 0.0003045700000000 ] - [ 0.0001517300000000, -0.0001713000000000, 0.0006337700000000 ] - [ 0.0002428700000000, 0.0007021000000000, -0.0000862100000000 ] - [ -0.0001593600000000, -0.0005224800000000, 0.0000913200000000 ] - [ -0.0000174600000000, 0.0006650200000000, -0.0004866300000000 ] - [ 0.0001069700000000, 0.0000755500000000, 0.0005424800000000 ] - [ -0.1313332700000000, 0.0700941100000000, -0.1865072200000000 ] - [ 0.0007596500000000, -0.0002597600000000, 0.0018587300000000 ] - [ 0.0005874300000000, -0.0003450800000000, 0.0008059000000000 ] - [ -0.0013743400000000, 0.0006951000000000, -0.0008966700000000 ] - [ 0.0001397200000000, -0.0005428900000000, -0.0001277700000000 ] - [ -0.0000371200000000, 0.0003314600000000, 0.0002059900000000 ] - [ -0.0000743400000000, -0.0003524600000000, -0.0003759500000000 ] - [ 0.0001007200000000, 0.0002423100000000, 0.0001320300000000 ] - [ 0.0000125800000000, -0.0004568900000000, -0.0002960900000000 ] - [ -0.0000968700000000, -0.0000805300000000, 0.0005526800000000 ] - [ 0.0001153600000000, 0.0000071800000000, -0.0006448100000000 ] - [ 0.0000766000000000, -0.0005469400000000, 0.0002718100000000 ] - [ -0.0001956700000000, 0.0001003400000000, -0.0006889800000000 ] - [ 0.0000013600000000, 0.0001654800000000, -0.0001426200000000 ] - [ -0.0000851000000000, 0.0002606400000000, 0.0001290200000000 ] - [ -0.0000762400000000, 0.0002437400000000, 0.0002559400000000 ] - [ -0.0001164300000000, -0.0009533600000000, 0.0000997400000000 ] - [ 0.0001930400000000, 0.0012456600000000, 0.0000496500000000 ] - [ 0.0001866300000000, -0.0002753200000000, -0.0000917800000000 ] - [ -0.0003466700000000, 0.0000139000000000, 0.0008772100000000 ] - [ 0.1580126500000000, 0.0850543900000000, 0.4068080300000000 ] - [ 0.0001218300000000, 0.0002757500000000, -0.0016035600000000 ] - [ 0.0002574900000000, 0.0002559300000000, 0.0001865900000000 ] - [ -0.0012653900000000, 0.0004192600000000, 0.0001892700000000 ] - [ -0.0001714500000000, -0.0001566700000000, 0.0002011900000000 ] - [ -0.0003529700000000, 0.0004434700000000, -0.0011837500000000 ] - [ -0.0013579500000000, 0.0006141200000000, -0.0020244800000000 ] - [ 0.0009278400000000, -0.0020331500000000, -0.0022003600000000 ] - [ -0.0003224900000000, -0.0002306600000000, 0.0004602600000000 ] - [ 0.0003834400000000, -0.0004300100000000, -0.0013359000000000 ] - [ -0.0004840300000000, -0.0004024800000000, 0.0013395800000000 ] - [ -0.0001826200000000, -0.0002724800000000, -0.0000364700000000 ] - [ 0.0004771600000000, -0.0008896700000000, 0.0003863000000000 ] - [ 0.0002947900000000, -0.0000091900000000, 0.0003879000000000 ] - [ 0.0003298100000000, 0.0002894600000000, -0.0006937400000000 ] - [ 0.0002355300000000, 0.0004435500000000, -0.0005859600000000 ] - [ -0.0001067600000000, -0.0001892000000000, -0.0000340500000000 ] - [ -0.0000267400000000, -0.0003016200000000, -0.0005625700000000 ] - [ 0.0002520400000000, -0.0003529600000000, -0.0019827400000000 ] - [ -0.0274176700000000, 0.0132025600000000, -0.0324450400000000 ] - [ 0.0000339100000000, -0.0004082900000000, -0.0008285800000000 ] - [ -0.0000732400000000, -0.0004828600000000, 0.0000145100000000 ] - [ -0.0007641100000000, 0.0007879400000000, -0.0001265400000000 ] - [ 0.0002224800000000, 0.0001372600000000, -0.0007107100000000 ] - [ 0.0002108600000000, 0.0007360300000000, -0.0005942600000000 ] - [ -0.0006555200000000, -0.0015652900000000, 0.0000547200000000 ] - [ 0.0006362400000000, 0.0004311100000000, 0.0010803800000000 ] - [ -0.0001397700000000, 0.0002745000000000, -0.0007195500000000 ] - [ 0.0000533000000000, -0.0002335800000000, 0.0000582900000000 ] - [ 0.0000056600000000, -0.0002325000000000, -0.0005847800000000 ] - [ 0.0003007500000000, 0.0009612100000000, -0.0000291100000000 ] - [ 0.0000094500000000, -0.0004511300000000, 0.0001579800000000 ] - [ 0.0002204400000000, 0.0011880400000000, 0.0013993900000000 ] - [ 0.0001515800000000, -0.0009848600000000, -0.0005554100000000 ] - [ 0.0001439200000000, -0.0007262500000000, 0.0009585400000000 ] - [ -0.0003849100000000, -0.0000830000000000, -0.0001399200000000 ] - [ -0.0002569100000000, 0.0006537500000000, 0.0004388600000000 ] - [ -0.0001728600000000, 0.0001383400000000, -0.0001869400000000 ] - [ 0.0006086600000000, -0.0004915500000000, 0.0010681300000000 ] - [ 0.0001374200000000, 0.0005933700000000, -0.0004421200000000 ] - [ 0.0002090100000000, -0.0001290000000000, -0.0003393800000000 ] - [ -0.0003533600000000, 0.0006955300000000, 0.0008749700000000 ] - [ 0.0012936100000000, -0.0003782000000000, 0.0011748900000000 ] - [ -0.0005159600000000, 0.0005103500000000, -0.0014758200000000 ] - [ -0.0001807200000000, -0.0009680300000000, -0.0000888100000000 ] - [ 0.0003371300000000, 0.0000813200000000, -0.0002824400000000 ] - [ 0.0004647000000000, 0.0003276900000000, 0.0011362700000000 ] - [ 0.0000427400000000, -0.0007279500000000, -0.0004759500000000 ] - [ 0.0000391500000000, 0.0005099900000000, -0.0001805500000000 ] - [ -0.0000031500000000, 0.0003349900000000, -0.0006513100000000 ] - [ 0.0019734000000000, -0.0005576200000000, 0.0012006100000000 ] - [ -0.0004737600000000, -0.0001677600000000, -0.0009262700000000 ] - [ -0.0009167700000000, -0.0001531300000000, -0.0002098000000000 ] - [ 0.0003557800000000, 0.0006033600000000, -0.0005159500000000 ] - [ -0.0005133000000000, 0.0013597100000000, 0.0002519200000000 ] - [ 0.0000509900000000, -0.0011810600000000, -0.0016674300000000 ] - [ -0.0025126300000000, -0.0295293300000000, -0.0294521400000000 ] - [ 0.0001615500000000, 0.0004466000000000, -0.0017669600000000 ] - [ -0.0009545100000000, 0.0008032200000000, 0.0011545800000000 ] - [ 0.0001179200000000, 0.0002897200000000, -0.0002648700000000 ] - [ -0.0002653700000000, -0.0001376000000000, 0.0004013900000000 ] - [ -0.0002405800000000, -0.0005242600000000, -0.0004213600000000 ] - [ -0.0000771800000000, 0.0005600200000000, -0.0008263500000000 ] - [ 0.0003621500000000, -0.0003604500000000, -0.0001739500000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010309300000000, 0.0001172900000000, 0.0003784100000000 ] - [ 0.0002195700000000, 0.0001719400000000, 0.0002698800000000 ] - [ -0.0020361700000000, -0.0002534600000000, -0.0004436800000000 ] - [ -0.0008075300000000, 0.0000257600000000, 0.0007369600000000 ] - [ 0.0000848700000000, 0.0006635900000000, 0.0004574700000000 ] - [ 0.0001733900000000, 0.0004587400000000, 0.0002954600000000 ] - [ -0.0011177500000000, 0.0002884100000000, 0.0002517900000000 ] - [ -0.0007506900000000, 0.0003872000000000, -0.0007285000000000 ] - [ -0.0004212200000000, -0.0001442300000000, 0.0006364600000000 ] - [ -0.0001743100000000, -0.0000697100000000, 0.0005374700000000 ] - [ 0.0023447200000000, 0.0008388800000000, 0.0001594800000000 ] - [ 0.0004799500000000, 0.0001592900000000, -0.0003923400000000 ] - [ -0.0004755900000000, -0.0001105300000000, -0.0004408000000000 ] - [ -0.0004555300000000, 0.0000838600000000, -0.0001973000000000 ] - [ -0.0004117900000000, -0.0001589300000000, 0.0005843400000000 ] - [ -0.0001905400000000, -0.0000667900000000, 0.0005942400000000 ] - [ 0.0048217400000000, -0.0002523600000000, -0.0002808300000000 ] - [ 0.0001258200000000, 0.0006004800000000, -0.0007502200000000 ] - [ 0.0028001600000000, 0.0002634800000000, -0.0008400200000000 ] - [ 0.0015368400000000, -0.0005216800000000, -0.0009882000000000 ] - [ 0.0037192200000000, -0.0020316100000000, -0.0009724800000000 ] - [ -0.0003318500000000, -0.0000603400000000, -0.0005734000000000 ] - [ 0.0003055300000000, -0.0020792500000000, 0.0004833200000000 ] - [ -0.0000573100000000, -0.0005561900000000, 0.0003188100000000 ] - [ -0.0010150800000000, -0.0009975600000000, -0.0004881100000000 ] - [ -0.0003580200000000, -0.0004987700000000, -0.0003477300000000 ] - [ -0.0000824900000000, 0.0001135400000000, -0.0000784800000000 ] - [ 0.0001384900000000, -0.0003420400000000, 0.0006515800000000 ] - [ 0.0002230700000000, 0.0002473300000000, -0.0006752200000000 ] - [ 0.0003516700000000, -0.0001744700000000, -0.0000993500000000 ] - [ -0.0006980600000000, 0.0001076900000000, 0.0003612600000000 ] - [ -0.0005640200000000, -0.0001399400000000, 0.0002675200000000 ] - [ 0.0027451900000000, 0.0004050500000000, -0.0007544700000000 ] - [ 0.0003007900000000, -0.0000079900000000, -0.0009829700000000 ] - [ 0.0000315600000000, 0.0003634600000000, 0.0004175200000000 ] - [ -0.0000536200000000, 0.0003148000000000, 0.0002907700000000 ] - [ 0.0009725000000000, 0.0001033900000000, -0.0003030100000000 ] - [ 0.0006457700000000, 0.0001351100000000, -0.0003914100000000 ] - [ 0.0002254900000000, -0.0001560100000000, 0.0003376600000000 ] - [ 0.0002833900000000, -0.0001648100000000, 0.0003074600000000 ] - [ 0.0000421800000000, 0.0002611100000000, -0.0002266400000000 ] - [ 0.0000554100000000, 0.0002798700000000, -0.0001455000000000 ] - [ -0.0000847300000000, 0.0001587600000000, -0.0002363600000000 ] - [ -0.0000810800000000, 0.0002176000000000, -0.0001973500000000 ] - [ -0.0002650400000000, 0.0000723000000000, 0.0005421500000000 ] - [ -0.0001626000000000, 0.0000927100000000, 0.0004580700000000 ] - [ 0.0002908700000000, -0.0008697800000000, 0.0008340200000000 ] - [ -0.0001267500000000, -0.0002914000000000, -0.0004219800000000 ] - [ 0.0002048000000000, -0.0001479900000000, -0.0021658700000000 ] - [ -0.0001413800000000, 0.0002552700000000, 0.0001477600000000 ] - [ -0.0001035300000000, -0.0003214200000000, -0.0001416400000000 ] - [ 0.0001541700000000, -0.0000898200000000, -0.0004990600000000 ] - [ 0.0003706300000000, 0.0003770600000000, 0.0008766200000000 ] - [ 0.0001177700000000, -0.0001732300000000, 0.0001720200000000 ] - [ -0.0005237800000000, -0.0004951000000000, 0.0000918900000000 ] - [ -0.0000920100000000, -0.0001610900000000, 0.0001749700000000 ] - [ 0.0000088900000000, 0.0006949500000000, -0.0000582500000000 ] - [ 0.0000575100000000, -0.0001712400000000, -0.0000618800000000 ] - [ 0.0013520600000000, 0.0051148000000000, -0.0022433600000000 ] - [ 0.0002367500000000, -0.0001562400000000, 0.0006449400000000 ] - [ 0.0000232700000000, 0.0001253900000000, 0.0003502100000000 ] - [ 0.0000916600000000, 0.0001069500000000, 0.0004411500000000 ] - [ 0.0003394100000000, -0.0002977400000000, -0.0000946400000000 ] - [ 0.0001795700000000, -0.0001298200000000, -0.0001573200000000 ] - [ -0.0004571000000000, 0.0008887600000000, -0.0000662500000000 ] - [ -0.0000842900000000, 0.0001288200000000, 0.0000725700000000 ] - [ 0.0001402200000000, 0.0004273400000000, -0.0000807900000000 ] - [ 0.0000498500000000, 0.0000390700000000, -0.0001166600000000 ] - [ -0.0001677600000000, -0.0003021100000000, 0.0003224000000000 ] - [ -0.0000901400000000, -0.0004909900000000, -0.0001320100000000 ] - [ -0.0003567900000000, -0.0000796300000000, -0.0002316900000000 ] - [ 0.0000814500000000, -0.0001947500000000, -0.0002846800000000 ] - [ 0.0047276400000000, -0.0034229100000000, -0.0126785900000000 ] - [ 0.0000350000000000, 0.0001530300000000, -0.0003898500000000 ] - [ -0.0017623900000000, 0.0000580700000000, -0.0004417900000000 ] - [ -0.0000835800000000, 0.0002032900000000, 0.0002352300000000 ] - [ -0.0003454000000000, 0.0004490900000000, 0.0002870600000000 ] - [ -0.0001003500000000, 0.0001519700000000, 0.0000438700000000 ] - [ -0.0005446500000000, 0.0000120500000000, 0.0011497800000000 ] - [ -0.0003025000000000, -0.0000559900000000, 0.0004498500000000 ] - [ 0.0002886400000000, 0.0003180300000000, 0.0006862400000000 ] - [ 0.0002721600000000, 0.0003606600000000, 0.0006068600000000 ] - [ -0.0000786400000000, 0.0004589400000000, 0.0006330900000000 ] - [ -0.0002033700000000, 0.0003653500000000, 0.0005858600000000 ] - [ 0.0090117400000000, 0.0065867500000000, 0.0265913000000000 ] - [ -0.0005740200000000, 0.0006615500000000, -0.0008339500000000 ] - [ -0.0008241200000000, -0.0007213400000000, -0.0011896900000000 ] - [ -0.0005643200000000, -0.0004161600000000, -0.0007183100000000 ] - [ 0.0005410500000000, -0.0001412900000000, -0.0009340900000000 ] - [ 0.0003308100000000, -0.0001977200000000, -0.0003712900000000 ] - [ 0.0012077400000000, -0.0005263800000000, -0.0001852800000000 ] - [ -0.0000697300000000, -0.0004639100000000, 0.0008020800000000 ] - [ 0.0009713100000000, 0.0013012200000000, -0.0007089100000000 ] - [ 0.0004457000000000, -0.0002565900000000, 0.0010976900000000 ] - [ 0.0027807500000000, 0.0001254900000000, 0.0014042200000000 ] - [ 0.0004664600000000, 0.0002445600000000, -0.0010542300000000 ] - [ -0.0332416100000000, -0.0035599500000000, -0.0110296000000000 ] - [ -0.0003680800000000, -0.0003837300000000, -0.0000902700000000 ] - [ 0.0001210000000000, -0.0002169600000000, 0.0002097300000000 ] - [ 0.0001567500000000, -0.0001896700000000, 0.0003416600000000 ] - [ 0.0004436600000000, -0.0000641400000000, 0.0000228400000000 ] - [ 0.0002023500000000, -0.0002684000000000, -0.0007447700000000 ] - [ 0.0001298300000000, 0.0010538800000000, -0.0004627500000000 ] - [ -0.0000147500000000, 0.0002330200000000, -0.0002075100000000 ] - [ 0.0002346200000000, -0.0007619500000000, -0.0000906300000000 ] - [ 0.0000033500000000, -0.0004962000000000, 0.0001557000000000 ] - [ -0.0000182700000000, 0.0001206200000000, -0.0001085000000000 ] - [ 0.0000695800000000, 0.0003693000000000, -0.0000291800000000 ] - [ -0.0003531300000000, -0.0001844200000000, -0.0018064900000000 ] - [ -0.0003556700000000, -0.0003132200000000, 0.0011788400000000 ] - [ 0.0012841400000000, 0.0002415200000000, -0.0004363100000000 ] - [ 0.0005496100000000, 0.0001889900000000, 0.0001913600000000 ] - [ 0.0002192100000000, 0.0000885900000000, 0.0007817400000000 ] - [ -0.0001059000000000, 0.0001214300000000, -0.0002880800000000 ] - [ 0.0006599000000000, -0.0008409000000000, 0.0005444900000000 ] - [ 0.0000667600000000, -0.0004680100000000, 0.0004680700000000 ] - [ 0.0011058400000000, -0.0000680200000000, 0.0005147200000000 ] - [ 0.0000364800000000, 0.0002676300000000, 0.0000851700000000 ] - [ 0.0010018800000000, 0.0007892900000000, 0.0004079400000000 ] - [ 0.0002568700000000, 0.0003385600000000, 0.0003924100000000 ] - [ 0.0004572600000000, 0.0001978100000000, 0.0002849700000000 ] - [ 0.0006588200000000, 0.0002680900000000, -0.0000365100000000 ] - [ -0.0007051300000000, 0.0006012100000000, -0.0007879300000000 ] - [ -0.0007056800000000, 0.0007589500000000, 0.0000134200000000 ] - [ -0.0005414700000000, -0.0012558800000000, 0.0001357000000000 ] - [ -0.0000077400000000, -0.0001873600000000, -0.0000081300000000 ] - [ 0.0006888400000000, -0.0009391100000000, 0.0001425900000000 ] - [ 0.0003117100000000, -0.0004482500000000, 0.0000789000000000 ] - [ 0.0032986200000000, 0.0016134300000000, -0.0008802800000000 ] - [ 0.0000694400000000, 0.0004634600000000, -0.0003507900000000 ] - [ 0.0002449500000000, -0.0002065000000000, 0.0002104500000000 ] - [ 0.0000644900000000, -0.0001894600000000, 0.0002762100000000 ] - [ -0.0002970000000000, -0.0000747700000000, -0.0001049700000000 ] - [ -0.0002640800000000, 0.0004786900000000, -0.0000887100000000 ] - [ -0.0010200500000000, -0.0023720700000000, -0.0003266300000000 ] - [ -0.0002299800000000, -0.0005452900000000, -0.0003704700000000 ] - [ 0.0001208900000000, 0.0007213600000000, 0.0003133600000000 ] - [ 0.0000436700000000, 0.0004831300000000, 0.0004432200000000 ] - [ 0.0001220600000000, 0.0003838100000000, 0.0003415600000000 ] - [ 0.0001439400000000, 0.0003341100000000, 0.0005307500000000 ] - [ -0.0009403200000000, -0.0008687300000000, -0.0005897100000000 ] - [ -0.0003723100000000, -0.0003428300000000, -0.0000071400000000 ] - [ -0.0010162100000000, 0.0001274600000000, -0.0019479300000000 ] - [ -0.0003918500000000, -0.0021773400000000, 0.0024842000000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020450800000000, 0.0002435200000000, 0.0002498100000000 ] - [ 0.0007962600000000, 0.0001851000000000, 0.0003585300000000 ] - [ 0.0010183700000000, 0.0006105500000000, 0.0010731500000000 ] - [ -0.0002098100000000, 0.0003327400000000, -0.0001113700000000 ] - [ 0.0003181700000000, 0.0002863400000000, 0.0002674400000000 ] - [ 0.0002296300000000, 0.0004889200000000, 0.0004299400000000 ] - [ 0.0007171100000000, 0.0006569900000000, -0.0009718100000000 ] - [ 0.0003517000000000, 0.0005593400000000, 0.0000002200000000 ] - [ 0.0004206600000000, 0.0001454700000000, 0.0005394600000000 ] - [ 0.0001745600000000, 0.0000699500000000, 0.0006391600000000 ] - [ -0.0023362200000000, -0.0008070600000000, -0.0013086800000000 ] - [ -0.0004778600000000, -0.0001592300000000, -0.0007857400000000 ] - [ -0.0005369900000000, 0.0004674800000000, -0.0001877400000000 ] - [ -0.0005584500000000, 0.0002738100000000, -0.0004312000000000 ] - [ 0.0004111800000000, 0.0001596200000000, 0.0005924600000000 ] - [ 0.0001906700000000, 0.0000670800000000, 0.0005817200000000 ] - [ -0.0047870900000000, 0.0013189800000000, -0.0003679700000000 ] - [ 0.0002749200000000, 0.0003472800000000, 0.0000244700000000 ] - [ -0.0017745500000000, -0.0006132200000000, 0.0002039100000000 ] - [ -0.0005189500000000, 0.0001634600000000, 0.0003580700000000 ] - [ -0.0045678100000000, 0.0015267400000000, 0.0002378500000000 ] - [ -0.0006804100000000, -0.0002959400000000, -0.0000540500000000 ] - [ -0.0007110700000000, 0.0011249600000000, 0.0002393700000000 ] - [ -0.0003446400000000, -0.0003924900000000, 0.0004081000000000 ] - [ 0.0006167300000000, 0.0000450900000000, -0.0002384800000000 ] - [ -0.0000421400000000, -0.0004490600000000, -0.0003773000000000 ] - [ 0.0004871600000000, -0.0010577500000000, 0.0008008200000000 ] - [ 0.0002639200000000, -0.0006046500000000, 0.0000759600000000 ] - [ 0.0001757000000000, -0.0011939800000000, -0.0000493700000000 ] - [ 0.0000480300000000, -0.0007734200000000, -0.0006277300000000 ] - [ -0.0003183200000000, -0.0004672600000000, 0.0002676600000000 ] - [ -0.0004508400000000, -0.0002164900000000, 0.0003609200000000 ] - [ -0.0027355100000000, -0.0003803500000000, -0.0004438600000000 ] - [ -0.0002990000000000, 0.0000085400000000, -0.0001920500000000 ] - [ -0.0004334800000000, 0.0005831400000000, 0.0003076400000000 ] - [ -0.0003466900000000, 0.0006329200000000, 0.0004345400000000 ] - [ 0.0000436100000000, 0.0002551200000000, -0.0003261400000000 ] - [ 0.0003702300000000, 0.0002215100000000, -0.0002363500000000 ] - [ 0.0007907600000000, -0.0002012200000000, 0.0002915500000000 ] - [ 0.0007332100000000, -0.0001926200000000, 0.0003195300000000 ] - [ 0.0001274400000000, 0.0002375900000000, -0.0001438300000000 ] - [ 0.0001140300000000, 0.0002193800000000, -0.0002238600000000 ] - [ -0.0000832700000000, 0.0003398900000000, -0.0001333500000000 ] - [ -0.0000867800000000, 0.0002815600000000, -0.0001720000000000 ] - [ 0.0000679200000000, 0.0001440200000000, 0.0002907000000000 ] - [ -0.0000337500000000, 0.0001241600000000, 0.0003737500000000 ] - [ -0.0004619700000000, 0.0003715600000000, -0.0012072300000000 ] - [ -0.0000411600000000, -0.0002077800000000, 0.0000524600000000 ] - [ -0.0000015000000000, 0.0003624500000000, 0.0013184400000000 ] - [ 0.0003402900000000, -0.0000389000000000, -0.0009799500000000 ] - [ 0.0003030100000000, 0.0001046800000000, -0.0006907200000000 ] - [ 0.0000439700000000, -0.0001271100000000, -0.0003329000000000 ] - [ -0.0002022900000000, -0.0008736900000000, -0.0005040000000000 ] - [ 0.0000519600000000, -0.0003268100000000, 0.0001970200000000 ] - [ 0.0007208100000000, 0.0002799300000000, 0.0007396100000000 ] - [ 0.0002893500000000, -0.0000558800000000, 0.0006566100000000 ] - [ -0.0000073600000000, -0.0006991400000000, -0.0000891300000000 ] - [ -0.0000561100000000, 0.0001683800000000, -0.0000845600000000 ] - [ -0.0011811800000000, -0.0046134900000000, 0.0025833000000000 ] - [ -0.0000681700000000, 0.0006561100000000, -0.0002735100000000 ] - [ 0.0001754800000000, 0.0000909100000000, 0.0004827800000000 ] - [ 0.0001062500000000, 0.0001096000000000, 0.0003908500000000 ] - [ -0.0005359800000000, 0.0000809500000000, -0.0007372000000000 ] - [ -0.0003755000000000, -0.0000873200000000, -0.0006746900000000 ] - [ 0.0004590100000000, -0.0008923400000000, 0.0002151500000000 ] - [ 0.0000855200000000, -0.0001339900000000, 0.0000736400000000 ] - [ -0.0001390700000000, -0.0004270700000000, -0.0000662400000000 ] - [ -0.0000488800000000, -0.0000394400000000, -0.0000300400000000 ] - [ 0.0000008200000000, -0.0001982600000000, 0.0000463700000000 ] - [ -0.0000775000000000, -0.0000080900000000, 0.0005018000000000 ] - [ 0.0005239400000000, -0.0004166500000000, -0.0001396500000000 ] - [ 0.0000882000000000, -0.0003037100000000, -0.0000854400000000 ] - [ -0.0051627600000000, 0.0035763200000000, 0.0116464400000000 ] - [ -0.0002298900000000, 0.0000642000000000, -0.0004405600000000 ] - [ 0.0015798900000000, 0.0004402800000000, 0.0008042000000000 ] - [ -0.0000841300000000, 0.0002962600000000, 0.0001343000000000 ] - [ 0.0003489000000000, -0.0004500000000000, -0.0001432800000000 ] - [ 0.0001006800000000, -0.0001533200000000, 0.0001031400000000 ] - [ 0.0003463700000000, -0.0002279600000000, -0.0003142000000000 ] - [ 0.0001055400000000, -0.0001600500000000, 0.0003817200000000 ] - [ 0.0003216900000000, 0.0004172200000000, 0.0005701200000000 ] - [ 0.0003389300000000, 0.0003735000000000, 0.0006502300000000 ] - [ -0.0005305100000000, 0.0002767700000000, 0.0006243100000000 ] - [ -0.0004061200000000, 0.0003687300000000, 0.0006714600000000 ] - [ -0.0095991100000000, -0.0059437200000000, -0.0280964500000000 ] - [ -0.0000332700000000, 0.0000697300000000, -0.0004284700000000 ] - [ 0.0002165000000000, -0.0000134200000000, -0.0000700000000000 ] - [ -0.0000470400000000, -0.0003135800000000, -0.0005393800000000 ] - [ 0.0000703900000000, -0.0005877000000000, -0.0003231800000000 ] - [ 0.0002802600000000, -0.0005351300000000, -0.0008865600000000 ] - [ -0.0018100600000000, -0.0002101000000000, 0.0014398100000000 ] - [ -0.0005391000000000, -0.0002715500000000, 0.0004562400000000 ] - [ -0.0003549700000000, -0.0020443100000000, 0.0019736500000000 ] - [ 0.0001662800000000, -0.0004756700000000, 0.0001599300000000 ] - [ -0.0021506900000000, 0.0006010900000000, -0.0026415900000000 ] - [ 0.0001443800000000, 0.0004875000000000, -0.0002037600000000 ] - [ 0.0333824700000000, 0.0032369400000000, 0.0109940900000000 ] - [ 0.0002708700000000, -0.0000588300000000, -0.0004693000000000 ] - [ -0.0000221200000000, -0.0002253000000000, 0.0003492200000000 ] - [ -0.0000579500000000, -0.0002530500000000, 0.0002169600000000 ] - [ -0.0003636200000000, -0.0007791000000000, -0.0008542100000000 ] - [ -0.0001195900000000, -0.0005749800000000, -0.0000865200000000 ] - [ -0.0000370900000000, -0.0006144400000000, -0.0000942400000000 ] - [ 0.0001120100000000, 0.0002092100000000, -0.0003504800000000 ] - [ -0.0005925400000000, 0.0000527800000000, 0.0002651800000000 ] - [ -0.0003592400000000, -0.0002192400000000, 0.0000161900000000 ] - [ 0.0003760600000000, 0.0005914300000000, -0.0000633400000000 ] - [ 0.0002895900000000, 0.0003511300000000, -0.0001432700000000 ] - [ 0.0004450700000000, -0.0002530900000000, 0.0012473300000000 ] - [ 0.0004424900000000, -0.0001281500000000, -0.0017321600000000 ] - [ -0.0009316500000000, 0.0004808100000000, 0.0006157900000000 ] - [ -0.0001905600000000, 0.0005264200000000, -0.0000200100000000 ] - [ -0.0001326200000000, -0.0009314100000000, 0.0000506200000000 ] - [ 0.0001955800000000, -0.0009650200000000, 0.0011214100000000 ] - [ -0.0007417100000000, -0.0000055900000000, 0.0002872000000000 ] - [ -0.0001503200000000, -0.0003752800000000, 0.0003621200000000 ] - [ -0.0014659700000000, 0.0007866400000000, -0.0003497300000000 ] - [ -0.0003932200000000, 0.0004472200000000, 0.0000875600000000 ] - [ -0.0009008600000000, -0.0003485300000000, 0.0001486100000000 ] - [ -0.0001581100000000, 0.0001037600000000, 0.0001661100000000 ] - [ -0.0005532100000000, 0.0002431500000000, 0.0002759600000000 ] - [ -0.0007526900000000, 0.0001740900000000, 0.0005923900000000 ] - [ 0.0006107800000000, -0.0001606800000000, 0.0002324400000000 ] - [ 0.0006103300000000, -0.0003170000000000, -0.0005720500000000 ] - [ 0.0008932900000000, 0.0005488400000000, -0.0003046900000000 ] - [ 0.0003666000000000, -0.0005299600000000, -0.0001648800000000 ] - [ -0.0003314100000000, 0.0002275700000000, 0.0000282500000000 ] - [ 0.0000469700000000, -0.0002706800000000, 0.0000943400000000 ] - [ -0.0031831100000000, -0.0007547600000000, 0.0000422400000000 ] - [ 0.0000150500000000, 0.0003801400000000, -0.0004800900000000 ] - [ -0.0003412400000000, -0.0002362400000000, 0.0003479700000000 ] - [ -0.0001607000000000, -0.0002531200000000, 0.0002822800000000 ] - [ -0.0000604600000000, 0.0007948900000000, -0.0000674400000000 ] - [ -0.0000923600000000, 0.0002373800000000, -0.0000843100000000 ] - [ 0.0009500400000000, 0.0015249100000000, -0.0005069900000000 ] - [ 0.0001463700000000, -0.0002987600000000, -0.0004614500000000 ] - [ -0.0000334100000000, 0.0001225900000000, 0.0005171400000000 ] - [ 0.0000426600000000, 0.0003602400000000, 0.0003877300000000 ] - [ -0.0002057600000000, 0.0004584100000000, 0.0004883400000000 ] - [ -0.0002279700000000, 0.0005083700000000, 0.0003003200000000 ] - [ 0.0005790300000000, 0.0001469200000000, 0.0004152000000000 ] - [ 0.0000127200000000, -0.0003676000000000, -0.0001678300000000 ] - [ 0.0009446900000000, 0.0007111500000000, 0.0011133300000000 ] - [ 0.0003093400000000, 0.0030192500000000, -0.0033080500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005854000000000, 0.0006972700000000, 0.0004556500000000 ] - [ 0.0004574500000000, 0.0003338400000000, 0.0002331500000000 ] - [ -0.0010515800000000, 0.0004004800000000, 0.0000713300000000 ] - [ -0.0006713500000000, 0.0005801500000000, 0.0004030400000000 ] - [ 0.0002944500000000, -0.0001703300000000, 0.0002934600000000 ] - [ 0.0002195200000000, 0.0002188800000000, 0.0003592600000000 ] - [ -0.0004227800000000, 0.0011206700000000, -0.0002577800000000 ] - [ -0.0003248400000000, 0.0008632800000000, -0.0004903700000000 ] - [ -0.0000953200000000, -0.0003700000000000, 0.0006703000000000 ] - [ -0.0000282700000000, -0.0001867500000000, 0.0005150700000000 ] - [ 0.0011816200000000, 0.0044940200000000, 0.0016665600000000 ] - [ 0.0001356600000000, 0.0003920200000000, -0.0001039900000000 ] - [ -0.0006764200000000, -0.0007175200000000, -0.0004479000000000 ] - [ -0.0005728400000000, -0.0002175900000000, -0.0001487500000000 ] - [ -0.0000985300000000, -0.0003723500000000, 0.0005095100000000 ] - [ -0.0000757500000000, -0.0001960200000000, 0.0006493900000000 ] - [ -0.0002094700000000, 0.0033072900000000, -0.0001434700000000 ] - [ 0.0001853100000000, 0.0007572900000000, -0.0005094700000000 ] - [ 0.0009357600000000, 0.0036311800000000, -0.0020516100000000 ] - [ 0.0006907600000000, -0.0000428700000000, -0.0010313200000000 ] - [ -0.0022964100000000, 0.0037851300000000, 0.0006792300000000 ] - [ -0.0003627300000000, 0.0000697500000000, -0.0001873400000000 ] - [ -0.0013184200000000, -0.0023047800000000, -0.0003765500000000 ] - [ -0.0003063000000000, -0.0006460200000000, 0.0006041500000000 ] - [ -0.0007612100000000, -0.0006000600000000, -0.0003641400000000 ] - [ -0.0003014800000000, -0.0004361300000000, -0.0003284800000000 ] - [ 0.0007007000000000, -0.0007236000000000, 0.0007222300000000 ] - [ 0.0003123300000000, -0.0005923800000000, 0.0000953300000000 ] - [ 0.0006893600000000, -0.0003818100000000, 0.0002867500000000 ] - [ 0.0004956900000000, -0.0005416100000000, -0.0007363300000000 ] - [ -0.0002288800000000, -0.0006761100000000, 0.0003242800000000 ] - [ -0.0004688700000000, -0.0003038000000000, 0.0003093300000000 ] - [ 0.0010297500000000, 0.0037667400000000, -0.0018614300000000 ] - [ -0.0000068300000000, 0.0003363400000000, -0.0012178700000000 ] - [ -0.0002719300000000, -0.0002808500000000, 0.0004281200000000 ] - [ -0.0001937700000000, 0.0000860900000000, 0.0002655200000000 ] - [ 0.0005640600000000, -0.0010005100000000, -0.0001371600000000 ] - [ 0.0005332100000000, -0.0001268200000000, -0.0004465500000000 ] - [ 0.0004106400000000, -0.0004101700000000, 0.0004090900000000 ] - [ 0.0004354300000000, -0.0004015500000000, 0.0002326400000000 ] - [ 0.0000987000000000, 0.0000429100000000, -0.0003511200000000 ] - [ 0.0000883700000000, 0.0000929600000000, -0.0003062300000000 ] - [ -0.0001094400000000, -0.0001177900000000, -0.0004572400000000 ] - [ -0.0001070900000000, 0.0000947000000000, -0.0003224100000000 ] - [ -0.0001550200000000, -0.0000052700000000, 0.0005411100000000 ] - [ -0.0001262400000000, 0.0000714600000000, 0.0004574900000000 ] - [ -0.0001059900000000, -0.0007057200000000, 0.0002603400000000 ] - [ -0.0001191400000000, -0.0001775700000000, -0.0004064000000000 ] - [ -0.0000030000000000, 0.0006282100000000, -0.0000133800000000 ] - [ 0.0000720400000000, 0.0002110300000000, -0.0003744400000000 ] - [ -0.0004603100000000, -0.0005002100000000, 0.0001532500000000 ] - [ 0.0001156700000000, -0.0001005400000000, -0.0004960200000000 ] - [ 0.0001619400000000, -0.0013142200000000, -0.0008786600000000 ] - [ 0.0000922000000000, -0.0001833300000000, 0.0002059700000000 ] - [ -0.0003612900000000, -0.0001562600000000, 0.0001195700000000 ] - [ 0.0000037900000000, -0.0001267100000000, 0.0002924200000000 ] - [ 0.0003053200000000, -0.0028017600000000, -0.0000826100000000 ] - [ 0.0000440800000000, -0.0003980400000000, -0.0000857900000000 ] - [ 0.0017674800000000, 0.0037299900000000, -0.0004730400000000 ] - [ -0.0000930600000000, 0.0011803400000000, -0.0004513000000000 ] - [ 0.0001604300000000, 0.0000356300000000, 0.0005519600000000 ] - [ 0.0001272200000000, 0.0000217900000000, 0.0004587100000000 ] - [ -0.0000090900000000, -0.0002867200000000, -0.0005518200000000 ] - [ 0.0002573800000000, -0.0002613200000000, 0.0001515100000000 ] - [ 0.0000305100000000, 0.0003805000000000, 0.0001551000000000 ] - [ -0.0000210100000000, 0.0002516800000000, 0.0000339300000000 ] - [ -0.0000810700000000, -0.0012519500000000, -0.0001572800000000 ] - [ -0.0000978400000000, -0.0009300300000000, -0.0000129500000000 ] - [ -0.0002808000000000, -0.0002747700000000, 0.0003716200000000 ] - [ -0.0000959300000000, -0.0005766500000000, -0.0002691600000000 ] - [ 0.0003604100000000, -0.0004059900000000, -0.0001277000000000 ] - [ 0.0000954000000000, -0.0002637700000000, -0.0001840200000000 ] - [ -0.0046376400000000, 0.0112800600000000, -0.0072736300000000 ] - [ 0.0000500400000000, 0.0001547200000000, -0.0002785500000000 ] - [ -0.0001194600000000, 0.0014475900000000, -0.0004536100000000 ] - [ -0.0000635300000000, 0.0004304500000000, 0.0000324200000000 ] - [ 0.0000960600000000, 0.0002264600000000, -0.0000071500000000 ] - [ 0.0000207300000000, 0.0003635100000000, 0.0000975000000000 ] - [ -0.0000528600000000, -0.0001786400000000, -0.0000014100000000 ] - [ -0.0001297000000000, -0.0000563400000000, 0.0005289000000000 ] - [ 0.0001916300000000, 0.0008351000000000, 0.0005942800000000 ] - [ 0.0002710100000000, 0.0006458500000000, 0.0007089500000000 ] - [ -0.0002201200000000, 0.0007498600000000, 0.0006399300000000 ] - [ -0.0002576400000000, 0.0005572300000000, 0.0006394900000000 ] - [ 0.0077767600000000, -0.0058746700000000, 0.0128054500000000 ] - [ -0.0000781700000000, -0.0005001500000000, -0.0007637300000000 ] - [ -0.0005145400000000, 0.0006962000000000, 0.0000831300000000 ] - [ -0.0005641600000000, -0.0001802700000000, -0.0010027300000000 ] - [ 0.0008399100000000, 0.0001201400000000, -0.0011060100000000 ] - [ 0.0003648400000000, -0.0000604600000000, -0.0002777500000000 ] - [ -0.0011791800000000, -0.0004165300000000, 0.0011944000000000 ] - [ -0.0003211400000000, -0.0005058500000000, 0.0005445300000000 ] - [ 0.0017911600000000, -0.0003199500000000, 0.0000298400000000 ] - [ 0.0004134800000000, -0.0004569300000000, 0.0009206600000000 ] - [ -0.0003794000000000, -0.0009828800000000, -0.0009711900000000 ] - [ 0.0002915100000000, 0.0000976700000000, -0.0005744000000000 ] - [ -0.0035834900000000, -0.0261980200000000, -0.0066074500000000 ] - [ -0.0002113100000000, -0.0005982300000000, -0.0002416800000000 ] - [ 0.0000442400000000, 0.0001041800000000, 0.0002677700000000 ] - [ 0.0000170200000000, 0.0000332700000000, 0.0002120400000000 ] - [ 0.0009751900000000, -0.0000529900000000, 0.0003005900000000 ] - [ 0.0005028100000000, -0.0003990400000000, -0.0008787200000000 ] - [ 0.0008852200000000, 0.0016218100000000, -0.0005785700000000 ] - [ 0.0000605800000000, 0.0002793200000000, -0.0002174600000000 ] - [ -0.0002681300000000, -0.0004245800000000, 0.0001914200000000 ] - [ -0.0002255100000000, -0.0005661700000000, 0.0000083200000000 ] - [ 0.0002247400000000, 0.0013409900000000, -0.0000526800000000 ] - [ 0.0001956000000000, 0.0010962900000000, -0.0001195900000000 ] - [ 0.0001380500000000, -0.0016765300000000, -0.0002640000000000 ] - [ 0.0000149700000000, -0.0016765500000000, -0.0002199600000000 ] - [ -0.0000830300000000, 0.0000357300000000, 0.0002770000000000 ] - [ 0.0002549300000000, 0.0000254200000000, 0.0001078600000000 ] - [ 0.0002543100000000, -0.0001969500000000, 0.0008834600000000 ] - [ 0.0003231700000000, 0.0000808100000000, -0.0000258700000000 ] - [ -0.0003874900000000, -0.0000865900000000, 0.0003047500000000 ] - [ -0.0000558100000000, -0.0003609000000000, 0.0004755400000000 ] - [ -0.0002987800000000, -0.0001066900000000, -0.0002211800000000 ] - [ -0.0001377600000000, 0.0001199300000000, 0.0001431000000000 ] - [ 0.0006185300000000, 0.0003415800000000, 0.0004280900000000 ] - [ 0.0001665900000000, 0.0002405800000000, 0.0003467900000000 ] - [ -0.0000256800000000, 0.0001673600000000, 0.0001347300000000 ] - [ -0.0000937800000000, 0.0003552900000000, 0.0006399400000000 ] - [ -0.0005882400000000, 0.0010485700000000, -0.0013039700000000 ] - [ -0.0004314000000000, 0.0010494400000000, 0.0005827200000000 ] - [ -0.0004051700000000, 0.0023847900000000, -0.0004050700000000 ] - [ 0.0001148400000000, -0.0001021700000000, -0.0000177100000000 ] - [ 0.0001311400000000, -0.0005315000000000, -0.0000291100000000 ] - [ 0.0001841500000000, -0.0004935600000000, 0.0001540600000000 ] - [ 0.0014160700000000, -0.0010691600000000, -0.0003286700000000 ] - [ 0.0000926700000000, 0.0001527500000000, -0.0002819400000000 ] - [ -0.0000331900000000, 0.0001388200000000, 0.0001802200000000 ] - [ -0.0000162600000000, -0.0000437400000000, 0.0002811000000000 ] - [ -0.0003671500000000, 0.0023715400000000, -0.0001021500000000 ] - [ -0.0002069200000000, 0.0007058200000000, -0.0000732200000000 ] - [ -0.0019797700000000, 0.0024059600000000, -0.0005907000000000 ] - [ -0.0001341400000000, -0.0005334500000000, -0.0002983400000000 ] - [ 0.0002217700000000, 0.0012162300000000, 0.0004218700000000 ] - [ 0.0000604700000000, 0.0006816500000000, 0.0004952300000000 ] - [ -0.0000420400000000, 0.0007283400000000, 0.0005114200000000 ] - [ -0.0000663900000000, 0.0007933000000000, 0.0004553100000000 ] - [ -0.0001879900000000, 0.0006460500000000, 0.0004579000000000 ] - [ -0.0004246000000000, 0.0004574200000000, -0.0005227600000000 ] - [ -0.0005393000000000, -0.0009074200000000, 0.0009172500000000 ] - [ -0.0003610600000000, -0.0017145600000000, 0.0009986700000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004280300000000, -0.0003411300000000, 0.0001735300000000 ] - [ 0.0005568700000000, 0.0000237900000000, 0.0003937600000000 ] - [ 0.0000249700000000, -0.0000461300000000, 0.0005519100000000 ] - [ -0.0003432700000000, -0.0002234100000000, 0.0002259400000000 ] - [ 0.0001057900000000, 0.0011177500000000, 0.0004325200000000 ] - [ 0.0001816000000000, 0.0007285200000000, 0.0003647000000000 ] - [ 0.0000189900000000, -0.0001702300000000, -0.0004671400000000 ] - [ -0.0000779700000000, 0.0000873100000000, -0.0002347500000000 ] - [ 0.0000952700000000, 0.0003683400000000, 0.0005066400000000 ] - [ 0.0000281100000000, 0.0001852200000000, 0.0006605300000000 ] - [ -0.0010904000000000, -0.0043258300000000, -0.0026711600000000 ] - [ -0.0001323300000000, -0.0003876500000000, -0.0010703000000000 ] - [ -0.0003395200000000, 0.0010712600000000, -0.0001821300000000 ] - [ -0.0004421800000000, 0.0005736900000000, -0.0004783200000000 ] - [ 0.0000977700000000, 0.0003696600000000, 0.0006672900000000 ] - [ 0.0000759400000000, 0.0001951500000000, 0.0005264000000000 ] - [ 0.0005887500000000, -0.0023519700000000, -0.0005711900000000 ] - [ 0.0002159000000000, 0.0001931300000000, -0.0002193700000000 ] - [ 0.0000715000000000, -0.0040529400000000, 0.0015465000000000 ] - [ 0.0003303600000000, -0.0003181900000000, 0.0003933300000000 ] - [ 0.0014008200000000, -0.0042125700000000, -0.0013726700000000 ] - [ -0.0006518000000000, -0.0004267500000000, -0.0004428000000000 ] - [ 0.0009272900000000, 0.0013533300000000, 0.0011139200000000 ] - [ -0.0000939500000000, -0.0003026200000000, 0.0001187000000000 ] - [ 0.0003558100000000, -0.0003463300000000, -0.0003596200000000 ] - [ -0.0001005300000000, -0.0005111600000000, -0.0003964600000000 ] - [ -0.0003013000000000, -0.0002261100000000, 0.0000017800000000 ] - [ 0.0000894600000000, -0.0003568700000000, 0.0006297800000000 ] - [ -0.0002850300000000, -0.0005607500000000, -0.0010082100000000 ] - [ -0.0000917700000000, -0.0004046000000000, 0.0000107200000000 ] - [ -0.0007838200000000, 0.0003187900000000, 0.0003042400000000 ] - [ -0.0005458000000000, -0.0000530500000000, 0.0003185300000000 ] - [ -0.0009542400000000, -0.0036214100000000, 0.0005444700000000 ] - [ 0.0000080100000000, -0.0003338100000000, 0.0000365600000000 ] - [ -0.0001272100000000, 0.0012280100000000, 0.0002959500000000 ] - [ -0.0002065200000000, 0.0008602700000000, 0.0004593800000000 ] - [ 0.0004524700000000, 0.0013538300000000, -0.0004888300000000 ] - [ 0.0004826900000000, 0.0004836000000000, -0.0001832400000000 ] - [ 0.0006036200000000, 0.0000532100000000, 0.0002197000000000 ] - [ 0.0005790100000000, 0.0000442500000000, 0.0003950600000000 ] - [ 0.0000699900000000, 0.0004539500000000, -0.0000193000000000 ] - [ 0.0000804400000000, 0.0004041100000000, -0.0000637900000000 ] - [ -0.0000583800000000, 0.0006150100000000, 0.0000881300000000 ] - [ -0.0000611300000000, 0.0004025600000000, -0.0000478100000000 ] - [ -0.0000439500000000, 0.0002210400000000, 0.0002938400000000 ] - [ -0.0000713600000000, 0.0001450400000000, 0.0003753900000000 ] - [ -0.0000610800000000, 0.0002073800000000, -0.0006283300000000 ] - [ -0.0000497100000000, -0.0003211900000000, 0.0000352500000000 ] - [ 0.0002007500000000, -0.0004092200000000, -0.0008126200000000 ] - [ 0.0001281400000000, 0.0000050100000000, -0.0004608400000000 ] - [ 0.0006543700000000, 0.0002816100000000, -0.0009825200000000 ] - [ 0.0000826900000000, -0.0001155700000000, -0.0003379600000000 ] - [ 0.0000083900000000, 0.0008123700000000, 0.0012435000000000 ] - [ 0.0000773900000000, -0.0003139400000000, 0.0001635100000000 ] - [ 0.0005604300000000, -0.0000608600000000, 0.0007158900000000 ] - [ 0.0001929200000000, -0.0000900300000000, 0.0005381000000000 ] - [ -0.0003056900000000, 0.0028145900000000, -0.0000632200000000 ] - [ -0.0000429100000000, 0.0003917900000000, -0.0000610900000000 ] - [ -0.0016004800000000, -0.0031860700000000, 0.0008089600000000 ] - [ 0.0002629600000000, -0.0006843500000000, 0.0008221700000000 ] - [ 0.0000395200000000, 0.0001798700000000, 0.0002836300000000 ] - [ 0.0000716300000000, 0.0001943600000000, 0.0003746700000000 ] - [ -0.0001871400000000, 0.0000696500000000, -0.0002818700000000 ] - [ -0.0004515700000000, 0.0000439300000000, -0.0009806800000000 ] - [ -0.0000318500000000, -0.0003706000000000, -0.0000087600000000 ] - [ 0.0000216900000000, -0.0002552300000000, 0.0001125700000000 ] - [ 0.0000805800000000, 0.0012431500000000, 0.0000110300000000 ] - [ 0.0000986800000000, 0.0009334800000000, -0.0001343400000000 ] - [ 0.0001106300000000, -0.0002236100000000, -0.0000010400000000 ] - [ -0.0000726800000000, 0.0000773700000000, 0.0006359300000000 ] - [ -0.0001924700000000, -0.0000906900000000, -0.0002424800000000 ] - [ 0.0000733100000000, -0.0002337200000000, -0.0001857600000000 ] - [ 0.0043222300000000, -0.0111773600000000, 0.0062553700000000 ] - [ -0.0002482700000000, 0.0000617000000000, -0.0005566300000000 ] - [ -0.0000430300000000, -0.0009459400000000, 0.0008231800000000 ] - [ -0.0001048400000000, 0.0000692000000000, 0.0003353800000000 ] - [ -0.0000957000000000, -0.0002159200000000, 0.0001546500000000 ] - [ -0.0000205400000000, -0.0003601500000000, 0.0000489900000000 ] - [ -0.0001457600000000, -0.0000378900000000, 0.0008360400000000 ] - [ -0.0000691700000000, -0.0001593500000000, 0.0003056400000000 ] - [ 0.0004121600000000, -0.0000943500000000, 0.0006605400000000 ] - [ 0.0003346000000000, 0.0000938500000000, 0.0005494200000000 ] - [ -0.0003840300000000, -0.0000095600000000, 0.0006170100000000 ] - [ -0.0003481100000000, 0.0001824900000000, 0.0006189000000000 ] - [ -0.0082874000000000, 0.0067405300000000, -0.0139140500000000 ] - [ -0.0005296100000000, 0.0012404600000000, -0.0004916600000000 ] - [ -0.0000943700000000, -0.0014307700000000, -0.0013382500000000 ] - [ -0.0000463400000000, -0.0005541800000000, -0.0002580400000000 ] - [ -0.0002267000000000, -0.0008527300000000, -0.0001553400000000 ] - [ 0.0002432900000000, -0.0006762000000000, -0.0009778600000000 ] - [ 0.0005785300000000, -0.0003232800000000, 0.0000620900000000 ] - [ -0.0002831000000000, -0.0002337600000000, 0.0007126100000000 ] - [ -0.0011904400000000, -0.0004143000000000, 0.0012271900000000 ] - [ 0.0001948200000000, -0.0002796100000000, 0.0003420000000000 ] - [ 0.0009805500000000, 0.0017198000000000, -0.0002925600000000 ] - [ 0.0003146000000000, 0.0006392200000000, -0.0006809400000000 ] - [ 0.0032137600000000, 0.0254886000000000, 0.0060133700000000 ] - [ 0.0001119800000000, 0.0001503900000000, -0.0003142800000000 ] - [ 0.0000541100000000, -0.0005494300000000, 0.0002919400000000 ] - [ 0.0000818500000000, -0.0004780200000000, 0.0003468900000000 ] - [ -0.0008808800000000, -0.0007850600000000, -0.0011288000000000 ] - [ -0.0004131500000000, -0.0004424800000000, 0.0000423000000000 ] - [ -0.0007816900000000, -0.0011698400000000, 0.0000176400000000 ] - [ 0.0000384400000000, 0.0001667100000000, -0.0003409100000000 ] - [ -0.0000903600000000, -0.0002932700000000, -0.0000196600000000 ] - [ -0.0001324600000000, -0.0001516100000000, 0.0001643500000000 ] - [ 0.0001354600000000, -0.0006240100000000, -0.0001208800000000 ] - [ 0.0001653300000000, -0.0003767500000000, -0.0000518900000000 ] - [ -0.0000452200000000, 0.0012258400000000, -0.0002932200000000 ] - [ 0.0000855700000000, 0.0012255500000000, -0.0003415300000000 ] - [ 0.0004461500000000, 0.0006883300000000, -0.0001062200000000 ] - [ 0.0001053800000000, 0.0006867000000000, 0.0000658600000000 ] - [ -0.0001670600000000, -0.0006373400000000, -0.0000498800000000 ] - [ -0.0002378000000000, -0.0009193000000000, 0.0008577200000000 ] - [ 0.0003036700000000, -0.0007518300000000, 0.0005265900000000 ] - [ -0.0000287300000000, -0.0004783500000000, 0.0003562100000000 ] - [ -0.0000559400000000, 0.0008188200000000, 0.0003933900000000 ] - [ -0.0002210700000000, 0.0005939100000000, 0.0000294300000000 ] - [ -0.0005175400000000, 0.0001090500000000, 0.0001280400000000 ] - [ -0.0000666100000000, 0.0002066300000000, 0.0002147900000000 ] - [ -0.0000725900000000, 0.0002799700000000, 0.0004249300000000 ] - [ -0.0000016200000000, 0.0000933500000000, -0.0000797800000000 ] - [ 0.0004862800000000, -0.0005993600000000, 0.0007401400000000 ] - [ 0.0003290900000000, -0.0005985400000000, -0.0011368300000000 ] - [ 0.0007703400000000, -0.0031142000000000, 0.0002350500000000 ] - [ 0.0002448700000000, -0.0006121500000000, -0.0001534000000000 ] - [ 0.0002283700000000, -0.0001893000000000, 0.0002019200000000 ] - [ 0.0001768800000000, -0.0002304400000000, 0.0000192300000000 ] - [ -0.0013342800000000, 0.0019019900000000, -0.0005027900000000 ] - [ -0.0000059700000000, 0.0006866500000000, -0.0005489700000000 ] - [ -0.0000644600000000, -0.0005839300000000, 0.0003783600000000 ] - [ -0.0000818100000000, -0.0004017800000000, 0.0002788400000000 ] - [ 0.0000090200000000, -0.0016624500000000, -0.0000714600000000 ] - [ -0.0001517600000000, 0.0000123900000000, -0.0000995400000000 ] - [ 0.0018707600000000, -0.0032243100000000, -0.0002470900000000 ] - [ 0.0000473100000000, -0.0003088400000000, -0.0005343900000000 ] - [ -0.0001362600000000, -0.0003744400000000, 0.0004091700000000 ] - [ 0.0000256500000000, 0.0001600500000000, 0.0003383200000000 ] - [ -0.0000426900000000, 0.0001130700000000, 0.0003200500000000 ] - [ -0.0000181400000000, 0.0000477800000000, 0.0003769600000000 ] - [ -0.0001727800000000, -0.0013605300000000, -0.0006325200000000 ] - [ 0.0000661100000000, -0.0011714800000000, 0.0003509200000000 ] - [ 0.0004507900000000, 0.0017421400000000, -0.0017578800000000 ] - [ 0.0002748200000000, 0.0025324000000000, -0.0018099200000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003739600000000, 0.0003624200000000, 0.0010600500000000 ] - [ 0.0004325800000000, 0.0001680200000000, -0.0002400200000000 ] - [ -0.0023704400000000, -0.0002766000000000, -0.0001701400000000 ] - [ 0.0000445200000000, 0.0003533200000000, -0.0000684100000000 ] - [ 0.0002233800000000, 0.0003579300000000, 0.0006630800000000 ] - [ 0.0001014000000000, 0.0004782300000000, 0.0000632600000000 ] - [ 0.0001171100000000, 0.0006478700000000, -0.0002279400000000 ] - [ -0.0006672500000000, 0.0004541500000000, -0.0007923100000000 ] - [ 0.0000349800000000, 0.0000590100000000, 0.0009683200000000 ] - [ -0.0000691800000000, -0.0001451000000000, 0.0002499700000000 ] - [ 0.0006570400000000, 0.0014356500000000, 0.0029232900000000 ] - [ 0.0003747600000000, 0.0004262600000000, -0.0016619000000000 ] - [ -0.0007200500000000, -0.0002909400000000, -0.0001483400000000 ] - [ -0.0003820700000000, 0.0003035200000000, -0.0005640300000000 ] - [ -0.0001873500000000, -0.0003138100000000, 0.0007506700000000 ] - [ 0.0000750100000000, 0.0000917400000000, 0.0003884900000000 ] - [ 0.0006089900000000, 0.0006499100000000, 0.0028529600000000 ] - [ 0.0000520100000000, 0.0006021800000000, -0.0015608000000000 ] - [ 0.0001209900000000, -0.0017641600000000, 0.0040305100000000 ] - [ 0.0011410300000000, -0.0009889800000000, -0.0024368600000000 ] - [ -0.0022487500000000, 0.0016487300000000, 0.0033009500000000 ] - [ -0.0007135000000000, -0.0000786500000000, -0.0014029900000000 ] - [ -0.0004247700000000, -0.0023065500000000, 0.0018196100000000 ] - [ 0.0000545100000000, -0.0001742600000000, -0.0005254400000000 ] - [ -0.0004703200000000, -0.0006121200000000, 0.0002012700000000 ] - [ -0.0002041700000000, -0.0004350200000000, -0.0007641400000000 ] - [ -0.0003249700000000, -0.0000369300000000, 0.0006468100000000 ] - [ 0.0003559500000000, -0.0006765600000000, 0.0000161000000000 ] - [ -0.0003090300000000, 0.0004779400000000, -0.0001416600000000 ] - [ 0.0006014600000000, -0.0009771200000000, -0.0008162000000000 ] - [ -0.0004611800000000, -0.0002992700000000, 0.0006884500000000 ] - [ -0.0005456600000000, -0.0001427600000000, -0.0000233200000000 ] - [ -0.0008233600000000, -0.0016426400000000, 0.0037352800000000 ] - [ -0.0000919700000000, -0.0003045800000000, -0.0018424500000000 ] - [ -0.0000277100000000, 0.0006806800000000, 0.0006491900000000 ] - [ -0.0002158800000000, 0.0002658400000000, 0.0000670800000000 ] - [ 0.0005354200000000, 0.0003035900000000, 0.0002514100000000 ] - [ 0.0005401800000000, 0.0001054000000000, -0.0007947000000000 ] - [ 0.0004782600000000, -0.0001117500000000, 0.0003876300000000 ] - [ 0.0004480600000000, -0.0003064500000000, 0.0002163800000000 ] - [ 0.0000457600000000, 0.0003138400000000, -0.0000680800000000 ] - [ 0.0001016000000000, 0.0001503000000000, -0.0003331900000000 ] - [ -0.0000953100000000, 0.0002526400000000, 0.0000088000000000 ] - [ -0.0000840500000000, 0.0001385100000000, -0.0004507600000000 ] - [ -0.0002244500000000, 0.0000381000000000, 0.0007038100000000 ] - [ -0.0000271500000000, 0.0001463600000000, 0.0002006600000000 ] - [ 0.0002133800000000, -0.0001254300000000, -0.0001830100000000 ] - [ -0.0002007300000000, -0.0002471900000000, -0.0006699200000000 ] - [ -0.0012247100000000, 0.0002272800000000, -0.0005559300000000 ] - [ 0.0008673000000000, -0.0001779900000000, -0.0014968100000000 ] - [ -0.0001181800000000, -0.0001113500000000, 0.0002840600000000 ] - [ 0.0002539900000000, -0.0000310600000000, -0.0008018600000000 ] - [ 0.0002568900000000, -0.0000608800000000, 0.0009497300000000 ] - [ 0.0000797700000000, -0.0004410200000000, -0.0002809100000000 ] - [ 0.0005290400000000, 0.0000594000000000, 0.0019993300000000 ] - [ -0.0002478200000000, -0.0002442200000000, -0.0003353100000000 ] - [ -0.0000476800000000, 0.0006683000000000, 0.0000750100000000 ] - [ 0.0000219800000000, -0.0002374200000000, -0.0001963700000000 ] - [ 0.0012554300000000, 0.0062859400000000, -0.0042294900000000 ] - [ 0.0002284200000000, 0.0009039500000000, -0.0012763200000000 ] - [ 0.0000677900000000, 0.0001137400000000, 0.0004103200000000 ] - [ 0.0001289600000000, 0.0000944300000000, 0.0004098700000000 ] - [ 0.0002755400000000, -0.0004792600000000, -0.0000777600000000 ] - [ -0.0003574000000000, 0.0001012900000000, -0.0009085600000000 ] - [ -0.0000392100000000, 0.0003644100000000, 0.0002663100000000 ] - [ -0.0000028500000000, -0.0000380700000000, -0.0000599100000000 ] - [ -0.0000602500000000, -0.0009461800000000, -0.0000523300000000 ] - [ 0.0001260300000000, 0.0011020900000000, -0.0001074800000000 ] - [ 0.0000768800000000, 0.0000319400000000, 0.0003459300000000 ] - [ -0.0000999400000000, -0.0006624400000000, -0.0003376100000000 ] - [ 0.0002358500000000, -0.0005691200000000, 0.0002532500000000 ] - [ 0.0000777800000000, -0.0000481900000000, -0.0005474900000000 ] - [ -0.0121759200000000, -0.0051931400000000, -0.0055551700000000 ] - [ -0.0007434600000000, -0.0001825400000000, -0.0016267600000000 ] - [ -0.0008693000000000, -0.0005603400000000, 0.0016422800000000 ] - [ -0.0000721100000000, 0.0006342100000000, -0.0004351000000000 ] - [ 0.0000567700000000, -0.0002528300000000, 0.0000885900000000 ] - [ -0.0000314500000000, 0.0003985300000000, -0.0000019200000000 ] - [ -0.0002325400000000, -0.0001960200000000, 0.0003215400000000 ] - [ -0.0001144400000000, -0.0000672700000000, 0.0003573800000000 ] - [ 0.0003534300000000, 0.0002681100000000, 0.0003842600000000 ] - [ 0.0002321500000000, 0.0005352200000000, 0.0009119700000000 ] - [ -0.0001576400000000, 0.0004329000000000, 0.0002908900000000 ] - [ -0.0003622000000000, 0.0003823700000000, 0.0009356900000000 ] - [ 0.0258413900000000, 0.0104243800000000, 0.0317455200000000 ] - [ -0.0004748500000000, 0.0002572100000000, 0.0016376000000000 ] - [ -0.0006439000000000, -0.0002173500000000, -0.0014228800000000 ] - [ -0.0001628000000000, -0.0004367700000000, 0.0000936900000000 ] - [ 0.0002982500000000, -0.0005210300000000, -0.0012231100000000 ] - [ 0.0002949500000000, -0.0001348800000000, -0.0000107400000000 ] - [ -0.0006375300000000, -0.0001321400000000, 0.0004807700000000 ] - [ -0.0001570700000000, -0.0005791500000000, 0.0010593600000000 ] - [ -0.0011345500000000, -0.0010779200000000, -0.0008249200000000 ] - [ 0.0006665200000000, -0.0001833000000000, 0.0018258300000000 ] - [ 0.0025786600000000, 0.0003956800000000, -0.0015629700000000 ] - [ -0.0002145900000000, 0.0003685500000000, 0.0005802200000000 ] - [ -0.0107379400000000, -0.0063627300000000, -0.0447712400000000 ] - [ 0.0001416900000000, -0.0001846200000000, 0.0013250800000000 ] - [ -0.0000214600000000, -0.0002100500000000, 0.0001893000000000 ] - [ 0.0001108700000000, -0.0001547200000000, 0.0003880300000000 ] - [ 0.0009678400000000, 0.0002112900000000, 0.0001403900000000 ] - [ -0.0003261000000000, -0.0007954800000000, -0.0002361300000000 ] - [ 0.0002319300000000, 0.0005183100000000, -0.0019664600000000 ] - [ -0.0000227400000000, 0.0001604100000000, 0.0003706900000000 ] - [ -0.0002626100000000, -0.0001188800000000, -0.0000046800000000 ] - [ -0.0000761200000000, -0.0006644300000000, 0.0002431900000000 ] - [ 0.0001724100000000, 0.0009688400000000, -0.0001389300000000 ] - [ 0.0001106500000000, -0.0003178300000000, 0.0000212800000000 ] - [ -0.0014047000000000, -0.0001608900000000, 0.0011280700000000 ] - [ 0.0015810200000000, -0.0002061600000000, 0.0011241100000000 ] - [ 0.0000076300000000, 0.0004673300000000, 0.0000311100000000 ] - [ 0.0003879000000000, 0.0000130600000000, 0.0004027400000000 ] - [ 0.0003748900000000, 0.0002980800000000, 0.0009223500000000 ] - [ -0.0005534600000000, -0.0009411500000000, 0.0005857700000000 ] - [ -0.0001397200000000, -0.0001935600000000, -0.0002410800000000 ] - [ 0.0000049000000000, -0.0004964000000000, 0.0009008400000000 ] - [ -0.0000570900000000, -0.0000325800000000, -0.0006663100000000 ] - [ -0.0001430300000000, 0.0003806200000000, 0.0004703800000000 ] - [ 0.0001773500000000, 0.0003714600000000, -0.0012133000000000 ] - [ 0.0001603500000000, 0.0002874300000000, 0.0010654500000000 ] - [ -0.0000534300000000, 0.0000771400000000, 0.0001902600000000 ] - [ 0.0002632300000000, 0.0005811700000000, 0.0006510600000000 ] - [ 0.0002449000000000, -0.0006389200000000, 0.0002938200000000 ] - [ -0.0005600500000000, 0.0012446300000000, 0.0002906200000000 ] - [ 0.0004369700000000, -0.0011995200000000, -0.0012891400000000 ] - [ 0.0000770000000000, -0.0000865400000000, 0.0004659600000000 ] - [ 0.0002867400000000, -0.0005928300000000, -0.0002116200000000 ] - [ 0.0001413200000000, -0.0003146700000000, 0.0003330800000000 ] - [ -0.0000969900000000, 0.0005815600000000, -0.0023830500000000 ] - [ 0.0001120900000000, 0.0002652900000000, 0.0004201400000000 ] - [ 0.0000199800000000, -0.0001229600000000, -0.0000714300000000 ] - [ -0.0000456000000000, -0.0002232600000000, 0.0005869100000000 ] - [ -0.0001560000000000, -0.0000490600000000, -0.0003915600000000 ] - [ -0.0002058200000000, 0.0005125100000000, 0.0001690500000000 ] - [ 0.0000980400000000, -0.0006746100000000, -0.0022186400000000 ] - [ -0.0001252200000000, -0.0003736800000000, 0.0003677700000000 ] - [ 0.0001824900000000, 0.0007218600000000, -0.0001268300000000 ] - [ -0.0000099900000000, 0.0004299300000000, 0.0008421600000000 ] - [ -0.0000539800000000, 0.0005694200000000, 0.0004842300000000 ] - [ 0.0000764600000000, 0.0003173800000000, 0.0004040600000000 ] - [ -0.0004219800000000, 0.0005844700000000, 0.0000066100000000 ] - [ 0.0003362200000000, -0.0016237900000000, 0.0006282000000000 ] - [ -0.0018194800000000, 0.0012140100000000, 0.0021770300000000 ] - [ 0.0003242100000000, -0.0029602500000000, 0.0039315300000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0006429800000000, -0.0000088000000000, -0.0004317400000000 ] - [ 0.0005838700000000, 0.0001889100000000, 0.0008689000000000 ] - [ 0.0013664700000000, 0.0006349700000000, 0.0007989400000000 ] - [ -0.0010565300000000, 0.0000025800000000, 0.0007009000000000 ] - [ 0.0001782700000000, 0.0005886800000000, 0.0000616400000000 ] - [ 0.0002987600000000, 0.0004699300000000, 0.0006624100000000 ] - [ -0.0005152200000000, 0.0003002700000000, -0.0005024000000000 ] - [ 0.0002637700000000, 0.0004930500000000, 0.0000700700000000 ] - [ -0.0000346400000000, -0.0000592400000000, 0.0002089100000000 ] - [ 0.0000699500000000, 0.0001462100000000, 0.0009266800000000 ] - [ -0.0005925100000000, -0.0012888200000000, -0.0039931200000000 ] - [ -0.0003776000000000, -0.0004283300000000, 0.0004838700000000 ] - [ -0.0002955600000000, 0.0006460200000000, -0.0004781200000000 ] - [ -0.0006338600000000, 0.0000536300000000, -0.0000653500000000 ] - [ 0.0001888500000000, 0.0003151800000000, 0.0004244900000000 ] - [ -0.0000744500000000, -0.0000911700000000, 0.0007891500000000 ] - [ -0.0002266700000000, 0.0002975400000000, -0.0035739600000000 ] - [ 0.0003505200000000, 0.0003433600000000, 0.0008378000000000 ] - [ 0.0008687600000000, 0.0012129200000000, -0.0043897000000000 ] - [ -0.0001344200000000, 0.0006363100000000, 0.0018148100000000 ] - [ 0.0013099900000000, -0.0020679300000000, -0.0039545300000000 ] - [ -0.0003050300000000, -0.0002782900000000, 0.0007726700000000 ] - [ 0.0000152900000000, 0.0013597300000000, -0.0011060300000000 ] - [ -0.0004540700000000, -0.0007702900000000, 0.0012486300000000 ] - [ 0.0000690700000000, -0.0003319900000000, -0.0009240500000000 ] - [ -0.0001975400000000, -0.0005128500000000, 0.0000388000000000 ] - [ 0.0007244300000000, -0.0009116500000000, 0.0000829000000000 ] - [ 0.0000452800000000, -0.0002711400000000, 0.0007067000000000 ] - [ 0.0007092700000000, -0.0014285800000000, -0.0005891400000000 ] - [ -0.0001986500000000, 0.0000280500000000, 0.0000934800000000 ] - [ -0.0005556900000000, -0.0000551300000000, -0.0000592200000000 ] - [ -0.0004693400000000, -0.0002138000000000, 0.0006519500000000 ] - [ 0.0008902400000000, 0.0017937500000000, -0.0050195400000000 ] - [ 0.0000904900000000, 0.0003020900000000, 0.0006653000000000 ] - [ -0.0003737800000000, 0.0002690900000000, 0.0000784600000000 ] - [ -0.0001860400000000, 0.0006833200000000, 0.0006576400000000 ] - [ 0.0004803300000000, 0.0000558600000000, -0.0008810700000000 ] - [ 0.0004747400000000, 0.0002514400000000, 0.0001670400000000 ] - [ 0.0005371700000000, -0.0002445300000000, 0.0002397900000000 ] - [ 0.0005667600000000, -0.0000498500000000, 0.0004131500000000 ] - [ 0.0001224600000000, 0.0001851700000000, -0.0003005300000000 ] - [ 0.0000667700000000, 0.0003480200000000, -0.0000371800000000 ] - [ -0.0000735000000000, 0.0002466100000000, -0.0003783300000000 ] - [ -0.0000845600000000, 0.0003614200000000, 0.0000825300000000 ] - [ 0.0000261800000000, 0.0001783800000000, 0.0001296100000000 ] - [ -0.0001700900000000, 0.0000705800000000, 0.0006311400000000 ] - [ -0.0003772400000000, -0.0003764100000000, -0.0001793800000000 ] - [ 0.0000322800000000, -0.0002502000000000, 0.0003016300000000 ] - [ 0.0014097100000000, -0.0000071700000000, -0.0002646700000000 ] - [ -0.0006698000000000, 0.0003942400000000, 0.0006624100000000 ] - [ 0.0003142900000000, -0.0001057400000000, -0.0011159800000000 ] - [ -0.0000576400000000, -0.0001861100000000, -0.0000293000000000 ] - [ -0.0000871900000000, -0.0004297200000000, -0.0005692700000000 ] - [ 0.0000887500000000, -0.0000600100000000, 0.0006496900000000 ] - [ -0.0003357900000000, -0.0002784000000000, -0.0011715500000000 ] - [ 0.0004467300000000, 0.0000278600000000, 0.0011697200000000 ] - [ 0.0000475100000000, -0.0006748600000000, -0.0002214700000000 ] - [ -0.0000224200000000, 0.0002373100000000, 0.0000495000000000 ] - [ -0.0011013700000000, -0.0058162700000000, 0.0046128300000000 ] - [ -0.0000587300000000, -0.0004056000000000, 0.0016438600000000 ] - [ 0.0001297500000000, 0.0001027100000000, 0.0004220000000000 ] - [ 0.0000690000000000, 0.0001219700000000, 0.0004240000000000 ] - [ -0.0004702000000000, 0.0002607100000000, -0.0007503900000000 ] - [ 0.0001597300000000, -0.0003187000000000, 0.0000760000000000 ] - [ 0.0000384600000000, -0.0003633000000000, -0.0001206200000000 ] - [ 0.0000035700000000, 0.0000316600000000, 0.0002072700000000 ] - [ 0.0000590600000000, 0.0009401000000000, -0.0000944300000000 ] - [ -0.0001251100000000, -0.0010901500000000, -0.0000384000000000 ] - [ -0.0002462500000000, -0.0005323000000000, 0.0000224700000000 ] - [ -0.0000692600000000, 0.0001634200000000, 0.0007080600000000 ] - [ -0.0000657700000000, 0.0000703100000000, -0.0006236100000000 ] - [ 0.0000902400000000, -0.0004506800000000, 0.0001785600000000 ] - [ 0.0118319100000000, 0.0053380600000000, 0.0043235600000000 ] - [ 0.0005443800000000, 0.0003987200000000, 0.0007930100000000 ] - [ 0.0007077400000000, 0.0010566900000000, -0.0012613200000000 ] - [ -0.0000970500000000, -0.0001343900000000, 0.0008036500000000 ] - [ -0.0000572800000000, 0.0002614000000000, 0.0000600900000000 ] - [ 0.0000313400000000, -0.0004022100000000, 0.0001485000000000 ] - [ 0.0000382900000000, -0.0000213600000000, 0.0005052100000000 ] - [ -0.0000845700000000, -0.0001487400000000, 0.0004778400000000 ] - [ 0.0002551200000000, 0.0004666900000000, 0.0008743100000000 ] - [ 0.0003762900000000, 0.0001986700000000, 0.0003440400000000 ] - [ -0.0004514900000000, 0.0003016300000000, 0.0009650200000000 ] - [ -0.0002481700000000, 0.0003524900000000, 0.0003234200000000 ] - [ -0.0270567300000000, -0.0099881700000000, -0.0335684500000000 ] - [ -0.0001378600000000, 0.0004777900000000, -0.0028901900000000 ] - [ 0.0000317300000000, -0.0005220800000000, 0.0001567700000000 ] - [ -0.0004493000000000, -0.0002928200000000, -0.0013499700000000 ] - [ 0.0003148000000000, -0.0002083200000000, -0.0000327400000000 ] - [ 0.0003161400000000, -0.0005984200000000, -0.0012474200000000 ] - [ 0.0000190100000000, -0.0006026300000000, 0.0007843900000000 ] - [ -0.0004506000000000, -0.0001566600000000, 0.0001956900000000 ] - [ 0.0017471800000000, 0.0003540200000000, 0.0020719400000000 ] - [ -0.0000584700000000, -0.0005514000000000, -0.0005709200000000 ] - [ -0.0019668600000000, 0.0003362500000000, 0.0002882700000000 ] - [ 0.0008254500000000, 0.0003642400000000, -0.0018342200000000 ] - [ 0.0112867300000000, 0.0062645700000000, 0.0448834900000000 ] - [ -0.0002371000000000, -0.0002560500000000, -0.0018819400000000 ] - [ 0.0001178400000000, -0.0002330900000000, 0.0003680200000000 ] - [ -0.0000138200000000, -0.0002886800000000, 0.0001724600000000 ] - [ -0.0008806100000000, -0.0010546100000000, -0.0009717700000000 ] - [ 0.0004104200000000, -0.0000491700000000, -0.0005931000000000 ] - [ -0.0001365500000000, -0.0000787100000000, 0.0014063600000000 ] - [ 0.0001201800000000, 0.0002826400000000, -0.0009281400000000 ] - [ -0.0000947100000000, -0.0005979100000000, 0.0001749800000000 ] - [ -0.0002819100000000, -0.0000498700000000, -0.0000698400000000 ] - [ 0.0001856800000000, -0.0002532900000000, -0.0000317500000000 ] - [ 0.0002471000000000, 0.0010302300000000, -0.0001939100000000 ] - [ 0.0015065000000000, -0.0002812300000000, -0.0016785100000000 ] - [ -0.0014728000000000, -0.0002341800000000, -0.0016823900000000 ] - [ 0.0003535800000000, 0.0002525300000000, 0.0001369700000000 ] - [ -0.0000335700000000, 0.0007050500000000, -0.0002303800000000 ] - [ -0.0002915300000000, -0.0011475000000000, -0.0000908600000000 ] - [ 0.0006327200000000, 0.0000973500000000, 0.0002412200000000 ] - [ 0.0000526400000000, -0.0006470900000000, 0.0010707300000000 ] - [ -0.0000893300000000, -0.0003466700000000, -0.0000702700000000 ] - [ -0.0003018900000000, 0.0007521200000000, 0.0008437000000000 ] - [ -0.0002161700000000, 0.0003346300000000, -0.0002992400000000 ] - [ -0.0000821200000000, 0.0000697800000000, 0.0017777000000000 ] - [ -0.0000659200000000, 0.0001542000000000, -0.0005087700000000 ] - [ -0.0000445900000000, 0.0003660100000000, 0.0003666300000000 ] - [ -0.0003660700000000, -0.0001401700000000, -0.0000896500000000 ] - [ -0.0003406200000000, 0.0010796900000000, -0.0008472500000000 ] - [ 0.0004604800000000, -0.0008004000000000, -0.0008504000000000 ] - [ -0.0000786800000000, 0.0004960500000000, 0.0011101300000000 ] - [ 0.0002825300000000, -0.0006335300000000, -0.0006373600000000 ] - [ 0.0000700800000000, -0.0001231300000000, 0.0003862000000000 ] - [ 0.0002156000000000, -0.0004040400000000, -0.0001606100000000 ] - [ 0.0001591200000000, 0.0002562100000000, 0.0015514700000000 ] - [ -0.0000266500000000, 0.0005783600000000, -0.0012501500000000 ] - [ -0.0001178700000000, -0.0003202400000000, 0.0006310400000000 ] - [ -0.0000521100000000, -0.0002197800000000, -0.0000281900000000 ] - [ -0.0002017000000000, 0.0007707300000000, 0.0002182300000000 ] - [ -0.0001508400000000, 0.0002015300000000, -0.0003407300000000 ] - [ -0.0001749500000000, -0.0001919700000000, 0.0013892400000000 ] - [ 0.0000400500000000, -0.0004683400000000, -0.0011995000000000 ] - [ -0.0000981200000000, 0.0001198100000000, 0.0009581100000000 ] - [ 0.0000939300000000, 0.0004116100000000, -0.0000108400000000 ] - [ -0.0000314400000000, 0.0002735400000000, 0.0003477700000000 ] - [ -0.0001611400000000, 0.0005251800000000, 0.0004251200000000 ] - [ 0.0000679900000000, -0.0012995900000000, -0.0001738800000000 ] - [ -0.0006877800000000, 0.0008988300000000, -0.0007966200000000 ] - [ 0.0017191500000000, -0.0003604000000000, -0.0029986100000000 ] - [ -0.0004059800000000, 0.0038241800000000, -0.0047786800000000 ]- atom: 101 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005162000000000, 0.0005470900000000, 0.0006079000000000 ] - [ 0.0004900900000000, 0.0003230600000000, 0.0000258800000000 ] - [ -0.0006493200000000, 0.0002064400000000, 0.0003271400000000 ] - [ -0.0010590000000000, 0.0004188100000000, 0.0002565600000000 ] - [ 0.0004862300000000, 0.0004383600000000, 0.0003638400000000 ] - [ 0.0006243500000000, 0.0006532800000000, 0.0003827500000000 ] - [ -0.0000386500000000, 0.0005790700000000, -0.0002131200000000 ] - [ 0.0036702300000000, -0.0021273300000000, 0.0006327600000000 ] - [ -0.0001265000000000, -0.0001186300000000, 0.0006729800000000 ] - [ -0.0000624400000000, -0.0000151900000000, 0.0005199800000000 ] - [ 0.0017171800000000, -0.0005786500000000, -0.0009061600000000 ] - [ 0.0001102300000000, -0.0000420300000000, -0.0003250800000000 ] - [ 0.0016596000000000, 0.0004258300000000, -0.0006867800000000 ] - [ -0.0003708500000000, 0.0002269300000000, -0.0002083900000000 ] - [ -0.0000589400000000, -0.0000395800000000, 0.0006303400000000 ] - [ -0.0001614800000000, -0.0001685300000000, 0.0005160600000000 ] - [ -0.0006756100000000, 0.0004143100000000, -0.0003879200000000 ] - [ -0.0001781500000000, 0.0004419200000000, -0.0003539700000000 ] - [ 0.0003365200000000, -0.0006457700000000, -0.0003277900000000 ] - [ 0.0004991900000000, -0.0002478700000000, -0.0002844000000000 ] - [ -0.0002660900000000, -0.0002531300000000, -0.0004066600000000 ] - [ -0.0000644600000000, -0.0003136100000000, -0.0002442200000000 ] - [ -0.0003286600000000, -0.0005123100000000, 0.0003227800000000 ] - [ -0.0003758200000000, -0.0005076500000000, 0.0004027800000000 ] - [ 0.0030115200000000, -0.0002990100000000, -0.0020007900000000 ] - [ 0.0002475200000000, -0.0006505000000000, -0.0007471000000000 ] - [ 0.0005389900000000, -0.0004207300000000, 0.0004119600000000 ] - [ 0.0003187100000000, -0.0004650800000000, 0.0003459200000000 ] - [ -0.0000825200000000, -0.0004586500000000, -0.0003854200000000 ] - [ -0.0011632100000000, -0.0004543800000000, -0.0003417700000000 ] - [ -0.0011869200000000, -0.0004419000000000, 0.0005629000000000 ] - [ -0.0008097400000000, -0.0002444500000000, 0.0001142200000000 ] - [ 0.0002086400000000, -0.0000573200000000, -0.0011364800000000 ] - [ -0.0007109500000000, -0.0011264800000000, 0.0016634000000000 ] - [ -0.0006447600000000, 0.0006975300000000, 0.0003527100000000 ] - [ -0.0003087500000000, 0.0005147400000000, 0.0003829200000000 ] - [ 0.0003671300000000, 0.0003633800000000, -0.0006453300000000 ] - [ 0.0002222600000000, 0.0006265700000000, 0.0002114900000000 ] - [ 0.0004962500000000, -0.0002966700000000, 0.0005220100000000 ] - [ -0.0006468200000000, -0.0027246300000000, -0.0007489200000000 ] - [ 0.0003712900000000, -0.0001336400000000, -0.0004431200000000 ] - [ 0.0000937400000000, 0.0002336300000000, -0.0001985500000000 ] - [ -0.0001483500000000, 0.0002267200000000, -0.0001812500000000 ] - [ -0.0001427200000000, 0.0002068000000000, -0.0002253000000000 ] - [ -0.0004213500000000, 0.0000279600000000, 0.0007682600000000 ] - [ 0.0001147700000000, 0.0001825800000000, 0.0001904200000000 ] - [ -0.0001517000000000, -0.0002445100000000, -0.0001652600000000 ] - [ -0.0001021800000000, -0.0002402100000000, -0.0001925700000000 ] - [ 0.0010286800000000, -0.0002911300000000, -0.0010196900000000 ] - [ 0.0002136100000000, 0.0000750800000000, -0.0005135400000000 ] - [ 0.0009859900000000, 0.0000465300000000, -0.0011476100000000 ] - [ -0.0000441700000000, 0.0006473100000000, 0.0001150600000000 ] - [ -0.0001446900000000, -0.0003637700000000, -0.0001040500000000 ] - [ 0.0000377100000000, -0.0001238800000000, 0.0003961600000000 ] - [ 0.0000015400000000, -0.0001153700000000, 0.0003513500000000 ] - [ -0.0000153000000000, -0.0001322700000000, 0.0003126200000000 ] - [ -0.0000181100000000, 0.0003958200000000, -0.0000729000000000 ] - [ 0.0000008700000000, 0.0000907600000000, -0.0000581100000000 ] - [ 0.0000644600000000, 0.0002974100000000, 0.0001198200000000 ] - [ -0.0000472500000000, -0.0000459700000000, 0.0004721600000000 ] - [ 0.0000334100000000, 0.0001166100000000, 0.0003630000000000 ] - [ -0.0002935900000000, 0.0001048400000000, 0.0001701900000000 ] - [ -0.0011762800000000, 0.0003645400000000, -0.0016437400000000 ] - [ -0.0001169800000000, -0.0001040600000000, -0.0004246200000000 ] - [ -0.0001802500000000, 0.0004191300000000, 0.0002144800000000 ] - [ -0.0003433100000000, 0.0004758100000000, -0.0001900800000000 ] - [ 0.0000182500000000, 0.0000440000000000, -0.0000815700000000 ] - [ 0.0000685000000000, 0.0004509800000000, -0.0000611000000000 ] - [ -0.0000243100000000, -0.0002516100000000, 0.0002840000000000 ] - [ 0.0128366200000000, 0.0012986100000000, 0.0021429100000000 ] - [ 0.0001154300000000, -0.0002501200000000, -0.0001520000000000 ] - [ 0.0001656700000000, -0.0001160400000000, -0.0006123000000000 ] - [ -0.0004397200000000, -0.0000252500000000, -0.0008986900000000 ] - [ -0.0002042500000000, 0.0000043500000000, -0.0004166800000000 ] - [ 0.0002589000000000, 0.0003527500000000, 0.0000725800000000 ] - [ -0.0000227900000000, 0.0003445700000000, 0.0000760500000000 ] - [ -0.0008205500000000, 0.0010092100000000, 0.0003286600000000 ] - [ -0.0000266800000000, 0.0000091100000000, 0.0000555600000000 ] - [ -0.0000944600000000, -0.0001075100000000, 0.0004033800000000 ] - [ -0.0001795000000000, 0.0000583300000000, 0.0005602900000000 ] - [ 0.0005104100000000, 0.0003777500000000, 0.0006353600000000 ] - [ 0.0009027700000000, 0.0003597000000000, 0.0007462800000000 ] - [ -0.0008100200000000, 0.0014750700000000, 0.0001562400000000 ] - [ -0.0005303600000000, 0.0003434500000000, 0.0007200400000000 ] - [ -0.0000141700000000, 0.0004611200000000, -0.0002877700000000 ] - [ 0.0000057000000000, 0.0006589200000000, -0.0008123600000000 ] - [ 0.0008182100000000, -0.0006730000000000, 0.0002827700000000 ] - [ -0.0001519900000000, -0.0004625000000000, -0.0007896900000000 ] - [ -0.0005334400000000, -0.0002697000000000, -0.0005080300000000 ] - [ -0.0078643800000000, -0.0032128700000000, -0.0033104600000000 ] - [ -0.0003963500000000, -0.0003938900000000, 0.0005938600000000 ] - [ -0.0004925100000000, -0.0012948100000000, 0.0010350600000000 ] - [ 0.0005793400000000, -0.0003601700000000, 0.0006323600000000 ] - [ 0.0004516400000000, -0.0003438700000000, 0.0006747200000000 ] - [ -0.0007555300000000, 0.0002780400000000, -0.0004476800000000 ] - [ 0.0001178900000000, 0.0003120000000000, -0.0005203900000000 ] - [ 0.0003547500000000, 0.0007032500000000, 0.0006411600000000 ] - [ 0.0001132200000000, 0.0002366000000000, -0.0006459800000000 ] - [ 0.0007501000000000, 0.0001262900000000, 0.0001825700000000 ] - [ 0.0001571800000000, -0.0002070100000000, 0.0003255700000000 ] - [ -0.0160069500000000, 0.0055108700000000, -0.0001953500000000 ] - [ -0.0001675800000000, -0.0004279000000000, -0.0004562900000000 ] - [ -0.0009286100000000, -0.0002719900000000, 0.0014910200000000 ] - [ -0.0002891200000000, -0.0000891000000000, -0.0006591200000000 ] - [ 0.0017462600000000, -0.0006166300000000, -0.0004012400000000 ] - [ -0.0001060100000000, -0.0003580400000000, 0.0001236400000000 ] - [ 0.0001372300000000, 0.0003026600000000, -0.0000480800000000 ] - [ 0.0002525400000000, -0.0001406300000000, -0.0003026000000000 ] - [ -0.0001390200000000, -0.0001298000000000, -0.0001972500000000 ] - [ -0.0009328300000000, 0.0017038800000000, -0.0004142900000000 ] - [ 0.0010633900000000, -0.0006228100000000, -0.0002356500000000 ] - [ 0.0002393800000000, 0.0003395200000000, 0.0001279100000000 ] - [ 0.0001327700000000, -0.0004210900000000, 0.0004286300000000 ] - [ 0.0002829100000000, -0.0004483300000000, 0.0003700100000000 ] - [ -0.0001578400000000, -0.0004271200000000, 0.0003637000000000 ] - [ -0.0001846600000000, -0.0006343700000000, 0.0006790000000000 ] - [ 0.0000284200000000, 0.0000599000000000, -0.0000627200000000 ] - [ 0.0003429600000000, -0.0000186900000000, 0.0004422600000000 ] - [ 0.0002125000000000, 0.0002208300000000, 0.0002672600000000 ] - [ 0.0002343700000000, 0.0001962900000000, 0.0003980500000000 ] - [ 0.0000282200000000, 0.0000414500000000, 0.0001393000000000 ] - [ -0.0000480200000000, 0.0002031900000000, 0.0003306600000000 ] - [ -0.0000199300000000, 0.0001719600000000, -0.0002102200000000 ] - [ 0.0031782700000000, -0.0011448900000000, -0.0004041000000000 ] - [ 0.0001464900000000, -0.0005710100000000, -0.0000439800000000 ] - [ 0.0001613000000000, -0.0004023400000000, -0.0001111100000000 ] - [ 0.0006910300000000, -0.0005117200000000, -0.0003297900000000 ] - [ 0.0008845900000000, -0.0005136300000000, 0.0008134600000000 ] - [ -0.0009007900000000, 0.0000132900000000, -0.0004153800000000 ] - [ -0.0009010000000000, 0.0005809100000000, -0.0000154400000000 ] - [ 0.0001267300000000, -0.0000097300000000, -0.0000539500000000 ] - [ -0.0002023000000000, 0.0000599100000000, 0.0008738900000000 ] - [ -0.0000906500000000, -0.0001338800000000, 0.0002470200000000 ] - [ -0.0002333600000000, 0.0002474400000000, -0.0001644800000000 ] - [ 0.0005199100000000, -0.0004544800000000, 0.0000773800000000 ] - [ 0.0005212200000000, -0.0005706400000000, -0.0007564200000000 ] - [ 0.0002659700000000, 0.0004498600000000, 0.0004228200000000 ] - [ 0.0002258700000000, 0.0004343100000000, 0.0004329900000000 ] - [ -0.0001087800000000, 0.0004496200000000, 0.0004110700000000 ] - [ -0.0005678600000000, 0.0008674800000000, 0.0005660100000000 ] - [ -0.0002198300000000, -0.0003725800000000, -0.0000678000000000 ] - [ -0.0002875400000000, -0.0005915500000000, -0.0001254700000000 ] - [ 0.0009778400000000, 0.0008996300000000, -0.0007517500000000 ] - [ 0.0000778500000000, 0.0004102700000000, -0.0003604500000000 ]- atom: 101 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005003300000000, -0.0001885900000000, 0.0000210700000000 ] - [ 0.0005266300000000, 0.0000346600000000, 0.0006018400000000 ] - [ -0.0003652500000000, 0.0001511300000000, 0.0003018800000000 ] - [ 0.0000445700000000, -0.0000594500000000, 0.0003706800000000 ] - [ -0.0000847800000000, 0.0005100100000000, 0.0003614900000000 ] - [ -0.0002193300000000, 0.0003084800000000, 0.0003442200000000 ] - [ -0.0003622900000000, 0.0003685800000000, -0.0005107100000000 ] - [ -0.0040510900000000, 0.0029899000000000, -0.0013250700000000 ] - [ 0.0001276500000000, 0.0001191000000000, 0.0005032300000000 ] - [ 0.0000639700000000, 0.0000164800000000, 0.0006566700000000 ] - [ -0.0018602500000000, 0.0005166800000000, -0.0003524600000000 ] - [ -0.0001126800000000, 0.0000393200000000, -0.0008501300000000 ] - [ -0.0026993900000000, -0.0000238000000000, 0.0000373500000000 ] - [ -0.0006461900000000, 0.0001313500000000, -0.0004144300000000 ] - [ 0.0000598300000000, 0.0000404000000000, 0.0005466600000000 ] - [ 0.0001634100000000, 0.0001688000000000, 0.0006589100000000 ] - [ 0.0010796700000000, 0.0005358700000000, -0.0003352700000000 ] - [ 0.0005798400000000, 0.0005062600000000, -0.0003725700000000 ] - [ 0.0006783800000000, 0.0002934700000000, -0.0003021800000000 ] - [ 0.0005154800000000, -0.0001073400000000, -0.0003436500000000 ] - [ -0.0007505300000000, -0.0001015800000000, -0.0002205600000000 ] - [ -0.0009515700000000, -0.0000412000000000, -0.0003855200000000 ] - [ -0.0000726800000000, -0.0004339700000000, 0.0004029800000000 ] - [ -0.0000263200000000, -0.0004381400000000, 0.0003213800000000 ] - [ -0.0033899100000000, -0.0006462200000000, 0.0012020700000000 ] - [ -0.0006411000000000, -0.0003025700000000, 0.0000292600000000 ] - [ -0.0001376200000000, -0.0005247500000000, 0.0003118500000000 ] - [ 0.0000829600000000, -0.0004808800000000, 0.0003802900000000 ] - [ 0.0004844800000000, -0.0004890700000000, -0.0003380900000000 ] - [ 0.0015651000000000, -0.0004938200000000, -0.0003875300000000 ] - [ 0.0001720100000000, 0.0000822400000000, 0.0000684600000000 ] - [ -0.0002041500000000, -0.0001125400000000, 0.0005128900000000 ] - [ -0.0002098100000000, 0.0000566000000000, -0.0000348900000000 ] - [ 0.0006883400000000, 0.0011212500000000, -0.0028422900000000 ] - [ 0.0002415700000000, 0.0002493800000000, 0.0003716800000000 ] - [ -0.0000932100000000, 0.0004335700000000, 0.0003430000000000 ] - [ 0.0006471400000000, -0.0000077500000000, 0.0000179400000000 ] - [ 0.0007832300000000, -0.0002709900000000, -0.0008433300000000 ] - [ 0.0005198600000000, -0.0000600400000000, 0.0001084200000000 ] - [ 0.0016885100000000, 0.0023629900000000, 0.0013699200000000 ] - [ -0.0002012300000000, 0.0006321600000000, 0.0000717800000000 ] - [ 0.0000744300000000, 0.0002682700000000, -0.0001679200000000 ] - [ -0.0000200400000000, 0.0002729800000000, -0.0001875400000000 ] - [ -0.0000262700000000, 0.0002922000000000, -0.0001457000000000 ] - [ 0.0002247100000000, 0.0001883300000000, 0.0000628200000000 ] - [ -0.0003079200000000, 0.0000364300000000, 0.0006410400000000 ] - [ -0.0000168500000000, -0.0002529100000000, -0.0002059300000000 ] - [ -0.0000664000000000, -0.0002585500000000, -0.0001769600000000 ] - [ -0.0008348400000000, 0.0005074200000000, 0.0001886200000000 ] - [ -0.0000170400000000, 0.0001425200000000, -0.0003176100000000 ] - [ -0.0007898000000000, -0.0002643900000000, 0.0003172100000000 ] - [ 0.0001960200000000, -0.0009080900000000, -0.0009182700000000 ] - [ 0.0003140100000000, -0.0001349200000000, 0.0004752800000000 ] - [ 0.0001303300000000, -0.0003777500000000, -0.0000288700000000 ] - [ 0.0001963300000000, -0.0001006600000000, 0.0004811700000000 ] - [ 0.0002128300000000, -0.0000840000000000, 0.0005192200000000 ] - [ 0.0000176200000000, -0.0003914100000000, -0.0000739900000000 ] - [ -0.0000013600000000, -0.0000886200000000, -0.0000884100000000 ] - [ 0.0001044700000000, 0.0002017400000000, 0.0002509000000000 ] - [ 0.0002158400000000, 0.0005488900000000, -0.0001065700000000 ] - [ 0.0001657200000000, 0.0000998000000000, 0.0004713000000000 ] - [ 0.0004903500000000, 0.0001116900000000, 0.0006608600000000 ] - [ 0.0009837200000000, -0.0005848400000000, 0.0008189700000000 ] - [ -0.0000792700000000, -0.0001134700000000, -0.0004051800000000 ] - [ 0.0001805900000000, -0.0004177300000000, -0.0000671700000000 ] - [ 0.0003435300000000, -0.0004776300000000, 0.0003342600000000 ] - [ -0.0000185900000000, -0.0000462700000000, -0.0000650600000000 ] - [ -0.0000680300000000, -0.0004424100000000, -0.0000863200000000 ] - [ -0.0001443700000000, -0.0002477700000000, 0.0000865700000000 ] - [ -0.0130392400000000, -0.0016613000000000, -0.0015955500000000 ] - [ 0.0000534500000000, -0.0002474200000000, -0.0002185600000000 ] - [ 0.0000037500000000, -0.0003809500000000, 0.0002407400000000 ] - [ 0.0002451200000000, 0.0002438600000000, 0.0000705900000000 ] - [ 0.0000063400000000, 0.0002129400000000, -0.0004170200000000 ] - [ -0.0004286700000000, 0.0001467900000000, 0.0002945200000000 ] - [ -0.0001461300000000, 0.0001535700000000, 0.0002949800000000 ] - [ 0.0008158000000000, -0.0009917500000000, -0.0001790300000000 ] - [ 0.0000272900000000, -0.0000103000000000, 0.0000912100000000 ] - [ -0.0001025200000000, -0.0001088300000000, 0.0004288400000000 ] - [ -0.0000177700000000, -0.0002741800000000, 0.0002718900000000 ] - [ 0.0000979000000000, 0.0003583500000000, 0.0006189100000000 ] - [ -0.0002911500000000, 0.0003763600000000, 0.0005136200000000 ] - [ 0.0001952400000000, -0.0007385700000000, 0.0011023800000000 ] - [ -0.0000833600000000, 0.0003879500000000, 0.0005322400000000 ] - [ -0.0005984600000000, 0.0002693400000000, -0.0009739400000000 ] - [ -0.0006150400000000, 0.0000717800000000, -0.0004419200000000 ] - [ -0.0014303900000000, -0.0000566800000000, -0.0015464800000000 ] - [ -0.0004591000000000, -0.0002646100000000, -0.0004691900000000 ] - [ 0.0011464900000000, -0.0004575100000000, -0.0007528200000000 ] - [ 0.0085322300000000, 0.0023065700000000, 0.0018081100000000 ] - [ -0.0002135800000000, -0.0003413300000000, 0.0006637300000000 ] - [ -0.0001166800000000, 0.0005573700000000, 0.0002233500000000 ] - [ 0.0000302900000000, -0.0003756400000000, 0.0006258700000000 ] - [ 0.0001584000000000, -0.0003892600000000, 0.0005828500000000 ] - [ 0.0013699800000000, 0.0004547800000000, -0.0008090200000000 ] - [ 0.0004938900000000, 0.0004213900000000, -0.0007388400000000 ] - [ -0.0004532100000000, -0.0011539500000000, -0.0012077100000000 ] - [ -0.0002093000000000, -0.0006802800000000, 0.0000902700000000 ] - [ -0.0006519600000000, -0.0005658900000000, 0.0003753800000000 ] - [ -0.0000602900000000, -0.0002347500000000, 0.0002319900000000 ] - [ 0.0162045900000000, -0.0062590200000000, -0.0004147800000000 ] - [ 0.0002527400000000, -0.0004147900000000, -0.0003798100000000 ] - [ 0.0010319000000000, 0.0007191700000000, -0.0020474300000000 ] - [ 0.0004119300000000, 0.0005479300000000, 0.0000703900000000 ] - [ -0.0020903200000000, -0.0001000000000000, 0.0005670600000000 ] - [ -0.0002534300000000, -0.0003564700000000, 0.0000476600000000 ] - [ 0.0002214200000000, 0.0004118600000000, -0.0001251700000000 ] - [ 0.0001091200000000, 0.0008542500000000, 0.0001317800000000 ] - [ 0.0002370300000000, -0.0003121900000000, -0.0003630100000000 ] - [ 0.0010370100000000, -0.0021474600000000, -0.0001415600000000 ] - [ -0.0007044300000000, 0.0013326400000000, 0.0004070900000000 ] - [ 0.0001170000000000, 0.0003768900000000, 0.0000437700000000 ] - [ -0.0000480600000000, -0.0004221400000000, 0.0004021200000000 ] - [ -0.0001981200000000, -0.0003949700000000, 0.0004620500000000 ] - [ 0.0000731000000000, -0.0004158700000000, 0.0004665600000000 ] - [ 0.0000979500000000, -0.0002123300000000, 0.0001508300000000 ] - [ -0.0003873100000000, 0.0006574800000000, 0.0002328600000000 ] - [ -0.0007019300000000, 0.0007318000000000, -0.0002690600000000 ] - [ -0.0001158200000000, 0.0002212700000000, 0.0002899500000000 ] - [ -0.0001379700000000, 0.0002456500000000, 0.0001607500000000 ] - [ -0.0001265700000000, 0.0004005200000000, 0.0004200900000000 ] - [ -0.0000494200000000, 0.0002392400000000, 0.0002268500000000 ] - [ -0.0000750000000000, 0.0002717100000000, -0.0003493900000000 ] - [ -0.0033038000000000, 0.0016070000000000, -0.0001480800000000 ] - [ 0.0002123000000000, -0.0001458300000000, -0.0001278100000000 ] - [ 0.0001982600000000, -0.0003180300000000, -0.0000611900000000 ] - [ -0.0003355000000000, -0.0002033000000000, 0.0005015500000000 ] - [ -0.0005271500000000, -0.0002033900000000, -0.0006344600000000 ] - [ 0.0009868700000000, 0.0008308600000000, -0.0004145800000000 ] - [ 0.0009866900000000, 0.0002689700000000, -0.0008176200000000 ] - [ -0.0002255900000000, -0.0004322300000000, 0.0006126900000000 ] - [ 0.0000987300000000, -0.0005020000000000, -0.0003122700000000 ] - [ -0.0002654000000000, 0.0008484000000000, -0.0004190700000000 ] - [ -0.0001209500000000, 0.0004663100000000, -0.0000099300000000 ] - [ -0.0006060500000000, -0.0003861400000000, -0.0009130800000000 ] - [ -0.0006047300000000, -0.0002704100000000, -0.0000726000000000 ] - [ -0.0001810400000000, 0.0003939000000000, 0.0004073800000000 ] - [ -0.0001406300000000, 0.0004096300000000, 0.0003995100000000 ] - [ 0.0000240500000000, 0.0003920700000000, 0.0004164900000000 ] - [ 0.0004790400000000, -0.0000255100000000, 0.0002680600000000 ] - [ -0.0001370300000000, -0.0003444500000000, -0.0001052400000000 ] - [ -0.0000685600000000, -0.0001272500000000, -0.0000461100000000 ] - [ -0.0010656000000000, -0.0000605300000000, -0.0000756200000000 ] - [ -0.0001619300000000, 0.0004340800000000, -0.0004729200000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009104700000000, -0.0003546400000000, -0.0002363400000000 ] - [ 0.0007052300000000, -0.0001528400000000, 0.0008451900000000 ] - [ -0.0004876300000000, 0.0000897000000000, 0.0002501500000000 ] - [ -0.0000423200000000, -0.0002987800000000, 0.0003855700000000 ] - [ 0.0001632400000000, 0.0001860100000000, 0.0006654600000000 ] - [ -0.0000536900000000, -0.0013869800000000, -0.0002763700000000 ] - [ -0.0001261100000000, 0.0006537800000000, -0.0006030800000000 ] - [ -0.0028483600000000, 0.0064471200000000, -0.0018215400000000 ] - [ -0.0001022900000000, -0.0005565900000000, 0.0006735200000000 ] - [ -0.0000619700000000, -0.0003782700000000, 0.0005059700000000 ] - [ -0.0006985200000000, 0.0019913000000000, -0.0010025200000000 ] - [ 0.0000737800000000, 0.0005684500000000, -0.0005777100000000 ] - [ -0.0005012600000000, 0.0025483800000000, 0.0005283500000000 ] - [ -0.0003712900000000, 0.0001450000000000, -0.0008509800000000 ] - [ -0.0000541100000000, -0.0002629800000000, 0.0005882500000000 ] - [ -0.0001837000000000, -0.0007597200000000, 0.0005853200000000 ] - [ 0.0001085900000000, 0.0005559200000000, -0.0005888600000000 ] - [ 0.0002369300000000, 0.0006126700000000, -0.0001948600000000 ] - [ 0.0000372400000000, -0.0008900600000000, -0.0004732200000000 ] - [ 0.0004667100000000, -0.0003228200000000, -0.0002845700000000 ] - [ -0.0006114700000000, -0.0005934600000000, -0.0006989600000000 ] - [ -0.0009038600000000, -0.0010326900000000, 0.0003425300000000 ] - [ -0.0001824500000000, -0.0007537300000000, 0.0003500200000000 ] - [ -0.0001576600000000, -0.0009075000000000, 0.0004103200000000 ] - [ 0.0001451600000000, 0.0020292100000000, -0.0009292700000000 ] - [ -0.0006688500000000, 0.0008544500000000, -0.0007980100000000 ] - [ 0.0001632200000000, -0.0017171900000000, 0.0004066200000000 ] - [ 0.0001902500000000, -0.0008573400000000, 0.0003551100000000 ] - [ 0.0002059400000000, -0.0002601300000000, -0.0004456600000000 ] - [ 0.0002250800000000, 0.0001651900000000, -0.0002562100000000 ] - [ -0.0006469500000000, 0.0001225500000000, 0.0004727100000000 ] - [ -0.0006883000000000, 0.0000199700000000, 0.0001359900000000 ] - [ -0.0000907900000000, 0.0004132100000000, -0.0010132500000000 ] - [ -0.0012778000000000, 0.0017984600000000, 0.0010002400000000 ] - [ 0.0001643200000000, 0.0001588600000000, 0.0004681000000000 ] - [ -0.0001277800000000, 0.0003309500000000, 0.0002609700000000 ] - [ 0.0007173800000000, 0.0003654600000000, -0.0000695900000000 ] - [ 0.0015230300000000, 0.0002049200000000, -0.0006258500000000 ] - [ 0.0004228700000000, 0.0000013600000000, 0.0002166100000000 ] - [ -0.0020419700000000, -0.0001605700000000, 0.0002574800000000 ] - [ -0.0001547500000000, -0.0003186200000000, -0.0001239100000000 ] - [ 0.0001453300000000, -0.0000671100000000, -0.0005445600000000 ] - [ -0.0000856700000000, 0.0002342700000000, -0.0001600700000000 ] - [ -0.0000627100000000, 0.0000798000000000, -0.0003208000000000 ] - [ -0.0007288000000000, 0.0001595900000000, 0.0014631100000000 ] - [ -0.0002476300000000, 0.0000272900000000, 0.0000579800000000 ] - [ -0.0000716300000000, -0.0005012500000000, -0.0000169800000000 ] - [ -0.0000740300000000, -0.0003744100000000, -0.0000909000000000 ] - [ -0.0000754500000000, -0.0010316900000000, -0.0012571000000000 ] - [ -0.0000060000000000, 0.0001719900000000, -0.0002886800000000 ] - [ -0.0000210800000000, -0.0000317800000000, -0.0002461100000000 ] - [ 0.0043526200000000, 0.0047512900000000, -0.0033180200000000 ] - [ 0.0000448700000000, 0.0001956200000000, 0.0004870300000000 ] - [ 0.0001888000000000, 0.0000030400000000, 0.0003251500000000 ] - [ 0.0000688800000000, -0.0002010100000000, 0.0002683800000000 ] - [ 0.0001407200000000, -0.0001540100000000, 0.0004651900000000 ] - [ 0.0001503200000000, -0.0014358700000000, -0.0000775200000000 ] - [ 0.0001315500000000, -0.0008755800000000, -0.0001273800000000 ] - [ 0.0000782900000000, 0.0003598900000000, 0.0000666200000000 ] - [ -0.0000048700000000, 0.0001765100000000, 0.0003598200000000 ] - [ 0.0000702400000000, 0.0001156400000000, 0.0003866600000000 ] - [ -0.0000724000000000, 0.0000779000000000, 0.0003885400000000 ] - [ 0.0002694500000000, 0.0000935700000000, -0.0000966300000000 ] - [ -0.0001001500000000, -0.0000537100000000, -0.0005624200000000 ] - [ -0.0000264800000000, 0.0004283000000000, 0.0000130100000000 ] - [ 0.0001034600000000, 0.0015697900000000, 0.0003164300000000 ] - [ -0.0000284600000000, -0.0004488000000000, -0.0000613600000000 ] - [ -0.0001320600000000, -0.0017794200000000, -0.0000562400000000 ] - [ -0.0001102200000000, -0.0001168200000000, 0.0001935000000000 ] - [ 0.0010498700000000, 0.0022543300000000, -0.0133453800000000 ] - [ 0.0000727300000000, -0.0004417000000000, -0.0001203900000000 ] - [ -0.0000260500000000, -0.0008802200000000, 0.0008311000000000 ] - [ -0.0003514900000000, -0.0000038100000000, -0.0008169200000000 ] - [ -0.0001451300000000, 0.0001080100000000, -0.0002433700000000 ] - [ -0.0001761200000000, 0.0003045100000000, -0.0010676000000000 ] - [ -0.0001329600000000, -0.0001786100000000, 0.0008622800000000 ] - [ 0.0006299500000000, 0.0017184200000000, -0.0000932600000000 ] - [ 0.0000162300000000, 0.0004707200000000, 0.0000680700000000 ] - [ -0.0000359500000000, -0.0001594600000000, 0.0003100700000000 ] - [ 0.0001987600000000, -0.0005753700000000, 0.0000064800000000 ] - [ 0.0003103500000000, 0.0003234500000000, 0.0006150100000000 ] - [ 0.0003538300000000, 0.0003879300000000, 0.0006890400000000 ] - [ 0.0009181400000000, 0.0009901600000000, -0.0011607200000000 ] - [ -0.0001104500000000, 0.0005598900000000, 0.0013859600000000 ] - [ -0.0001323000000000, 0.0004506100000000, -0.0002893700000000 ] - [ -0.0001634800000000, 0.0005332600000000, -0.0009328700000000 ] - [ -0.0006878000000000, -0.0008730900000000, -0.0010088300000000 ] - [ -0.0004526700000000, -0.0005987900000000, -0.0004965300000000 ] - [ 0.0004622900000000, -0.0006047900000000, -0.0006502700000000 ] - [ -0.0035614900000000, 0.0134385700000000, 0.0296389800000000 ] - [ -0.0003511700000000, -0.0001334700000000, 0.0007684100000000 ] - [ -0.0003224300000000, 0.0016484900000000, -0.0001524600000000 ] - [ 0.0003357200000000, -0.0000370200000000, 0.0007174100000000 ] - [ 0.0002651600000000, -0.0002088000000000, 0.0005434200000000 ] - [ 0.0005619600000000, 0.0018553000000000, 0.0009744000000000 ] - [ 0.0003664400000000, 0.0007065700000000, -0.0011902900000000 ] - [ 0.0003091700000000, 0.0001489400000000, 0.0003547900000000 ] - [ 0.0001048000000000, -0.0001961300000000, -0.0006522900000000 ] - [ 0.0004658400000000, 0.0001118400000000, 0.0000526500000000 ] - [ 0.0000954900000000, -0.0001613600000000, 0.0003547400000000 ] - [ 0.0059219700000000, -0.0354838700000000, -0.0131359700000000 ] - [ 0.0000358100000000, -0.0007793000000000, -0.0002102200000000 ] - [ -0.0002398800000000, -0.0011092000000000, -0.0010604600000000 ] - [ -0.0025533800000000, -0.0019063600000000, 0.0031147200000000 ] - [ -0.0003873400000000, -0.0018637200000000, 0.0000155900000000 ] - [ -0.0001048500000000, -0.0007160400000000, 0.0001516900000000 ] - [ 0.0001368500000000, 0.0006639800000000, -0.0000852500000000 ] - [ -0.0002686700000000, 0.0018684700000000, 0.0001935200000000 ] - [ 0.0001713600000000, -0.0003309700000000, -0.0002309800000000 ] - [ 0.0019861700000000, 0.0025854900000000, -0.0005184200000000 ] - [ -0.0009788800000000, -0.0003959200000000, 0.0006287300000000 ] - [ 0.0001331300000000, 0.0000414000000000, 0.0000372700000000 ] - [ 0.0000429400000000, -0.0002049500000000, 0.0003936800000000 ] - [ 0.0000157300000000, 0.0000839200000000, 0.0003286800000000 ] - [ -0.0000364300000000, 0.0000976800000000, 0.0004311200000000 ] - [ 0.0001685900000000, 0.0007028800000000, -0.0000306600000000 ] - [ -0.0002185900000000, 0.0000965700000000, 0.0002619800000000 ] - [ -0.0009193200000000, -0.0005397300000000, -0.0005200300000000 ] - [ 0.0000114800000000, 0.0005275000000000, 0.0004266100000000 ] - [ -0.0000378800000000, 0.0005923700000000, 0.0001759200000000 ] - [ -0.0003466700000000, 0.0010138500000000, 0.0005788900000000 ] - [ -0.0001098800000000, 0.0004808000000000, 0.0002893000000000 ] - [ -0.0000898700000000, -0.0000470500000000, -0.0001216100000000 ] - [ -0.0012252100000000, -0.0012706900000000, -0.0004406900000000 ] - [ 0.0001236200000000, 0.0007203400000000, -0.0000478700000000 ] - [ 0.0001544200000000, 0.0003310100000000, -0.0001151100000000 ] - [ 0.0001609400000000, -0.0007057800000000, 0.0001698400000000 ] - [ 0.0003198800000000, -0.0017336500000000, 0.0000063300000000 ] - [ -0.0001127300000000, 0.0001547100000000, 0.0009700200000000 ] - [ 0.0004484400000000, 0.0001523700000000, -0.0023349000000000 ] - [ 0.0004617600000000, -0.0000004700000000, -0.0004441000000000 ] - [ 0.0004947700000000, 0.0002798000000000, 0.0007980300000000 ] - [ -0.0005754800000000, 0.0016784400000000, -0.0007491800000000 ] - [ -0.0004233300000000, 0.0009887700000000, 0.0001701300000000 ] - [ 0.0001079300000000, -0.0009847400000000, -0.0003829400000000 ] - [ -0.0000077800000000, -0.0009852800000000, -0.0006088800000000 ] - [ 0.0000142600000000, 0.0005523300000000, 0.0003034000000000 ] - [ 0.0000301300000000, 0.0006829500000000, 0.0005338100000000 ] - [ -0.0000134600000000, 0.0007578800000000, 0.0006378700000000 ] - [ 0.0004055600000000, 0.0017133600000000, 0.0002604600000000 ] - [ -0.0001506200000000, 0.0000220700000000, -0.0000497200000000 ] - [ -0.0000693000000000, 0.0010111400000000, -0.0001234100000000 ] - [ 0.0004384600000000, 0.0003578800000000, -0.0006697900000000 ] - [ -0.0000543500000000, 0.0002703200000000, -0.0003500400000000 ]- atom: 101 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001021500000000, 0.0007116100000000, 0.0008683500000000 ] - [ 0.0003088400000000, 0.0005122800000000, -0.0002219200000000 ] - [ -0.0005279600000000, 0.0002674400000000, 0.0003774500000000 ] - [ -0.0009776800000000, 0.0006575500000000, 0.0002439900000000 ] - [ 0.0002373700000000, 0.0007651400000000, 0.0000610800000000 ] - [ 0.0004544600000000, 0.0023367100000000, 0.0010004900000000 ] - [ -0.0002755000000000, 0.0002926000000000, -0.0001239300000000 ] - [ 0.0026474100000000, -0.0058266800000000, 0.0012515900000000 ] - [ 0.0001014100000000, 0.0005596900000000, 0.0005036900000000 ] - [ 0.0000614100000000, 0.0003808600000000, 0.0006697800000000 ] - [ 0.0006680900000000, -0.0020129800000000, -0.0001913800000000 ] - [ -0.0000735100000000, -0.0005680800000000, -0.0005986000000000 ] - [ -0.0006178500000000, -0.0019889700000000, -0.0012118200000000 ] - [ -0.0006442200000000, 0.0002142000000000, 0.0002214300000000 ] - [ 0.0000540300000000, 0.0002652600000000, 0.0005881100000000 ] - [ 0.0001826700000000, 0.0007636900000000, 0.0005909200000000 ] - [ 0.0002926700000000, 0.0003907100000000, -0.0001360700000000 ] - [ 0.0001631300000000, 0.0003350100000000, -0.0005309200000000 ] - [ 0.0009814000000000, 0.0005336200000000, -0.0001535200000000 ] - [ 0.0005487300000000, -0.0000326000000000, -0.0003443300000000 ] - [ -0.0004032400000000, 0.0002373800000000, 0.0000727400000000 ] - [ -0.0001077400000000, 0.0006789100000000, -0.0009756400000000 ] - [ -0.0002184500000000, -0.0001923900000000, 0.0003758700000000 ] - [ -0.0002433000000000, -0.0000380000000000, 0.0003140300000000 ] - [ -0.0005516700000000, -0.0029832200000000, 0.0002140200000000 ] - [ 0.0002675200000000, -0.0018012100000000, 0.0000754200000000 ] - [ 0.0002374600000000, 0.0007734400000000, 0.0003198800000000 ] - [ 0.0002114100000000, -0.0000881400000000, 0.0003689900000000 ] - [ 0.0001960400000000, -0.0006861600000000, -0.0002805300000000 ] - [ 0.0001750900000000, -0.0011121900000000, -0.0004678000000000 ] - [ -0.0003669200000000, -0.0004751700000000, 0.0001554000000000 ] - [ -0.0003270100000000, -0.0003744100000000, 0.0004927100000000 ] - [ 0.0000898500000000, -0.0004139900000000, -0.0001654000000000 ] - [ 0.0012689600000000, -0.0018144500000000, -0.0021648600000000 ] - [ -0.0005633300000000, 0.0007916700000000, 0.0002572800000000 ] - [ -0.0002732900000000, 0.0006187000000000, 0.0004641300000000 ] - [ 0.0002976000000000, -0.0000047400000000, -0.0005586900000000 ] - [ -0.0005076300000000, 0.0001562300000000, -0.0000010400000000 ] - [ 0.0005931600000000, -0.0003547200000000, 0.0004095700000000 ] - [ 0.0030697800000000, -0.0001718900000000, 0.0003755300000000 ] - [ 0.0003208300000000, 0.0008189400000000, -0.0002424100000000 ] - [ 0.0000233100000000, 0.0005681100000000, 0.0001749400000000 ] - [ -0.0000827500000000, 0.0002670300000000, -0.0002087800000000 ] - [ -0.0001057800000000, 0.0004219200000000, -0.0000474100000000 ] - [ 0.0005299400000000, 0.0000605200000000, -0.0006284900000000 ] - [ 0.0000500600000000, 0.0001909500000000, 0.0007735900000000 ] - [ -0.0000970200000000, 0.0000039100000000, -0.0003525000000000 ] - [ -0.0000947000000000, -0.0001232400000000, -0.0002789400000000 ] - [ 0.0002755300000000, 0.0012589000000000, 0.0004313700000000 ] - [ 0.0002038300000000, 0.0000458600000000, -0.0005446100000000 ] - [ 0.0002185500000000, -0.0001819800000000, -0.0005899500000000 ] - [ -0.0041459500000000, -0.0049397200000000, 0.0025230000000000 ] - [ 0.0001236300000000, -0.0006936400000000, -0.0001173200000000 ] - [ -0.0000197800000000, -0.0005016400000000, 0.0000444300000000 ] - [ 0.0001281500000000, -0.0000144900000000, 0.0005638300000000 ] - [ 0.0000556100000000, -0.0000616300000000, 0.0003656500000000 ] - [ -0.0001501000000000, 0.0014369000000000, -0.0000691800000000 ] - [ -0.0001313700000000, 0.0008765700000000, -0.0000195500000000 ] - [ 0.0000905900000000, 0.0001409000000000, 0.0003027100000000 ] - [ 0.0001738900000000, 0.0003220900000000, 0.0000110200000000 ] - [ 0.0001277600000000, 0.0001022400000000, 0.0004460000000000 ] - [ 0.0002701600000000, 0.0001404900000000, 0.0004438700000000 ] - [ -0.0004696200000000, -0.0003061400000000, -0.0007411500000000 ] - [ -0.0000958000000000, -0.0001625900000000, -0.0002684500000000 ] - [ 0.0000280000000000, -0.0004319200000000, 0.0001327800000000 ] - [ -0.0001026600000000, -0.0015849800000000, -0.0001698500000000 ] - [ 0.0000281700000000, 0.0004476400000000, -0.0000852300000000 ] - [ 0.0001326700000000, 0.0017839500000000, -0.0000907400000000 ] - [ -0.0000590100000000, -0.0003840200000000, 0.0001723900000000 ] - [ -0.0012405600000000, -0.0024763900000000, 0.0139226700000000 ] - [ 0.0000958400000000, -0.0000553000000000, -0.0002493600000000 ] - [ 0.0001948400000000, 0.0003847600000000, -0.0012061400000000 ] - [ 0.0001537300000000, 0.0002216500000000, -0.0000161400000000 ] - [ -0.0000522700000000, 0.0001093100000000, -0.0005897300000000 ] - [ 0.0000079200000000, 0.0001925800000000, 0.0014495000000000 ] - [ -0.0000355000000000, 0.0006805300000000, -0.0004949700000000 ] - [ -0.0006284900000000, -0.0017280600000000, 0.0002404400000000 ] - [ -0.0000166100000000, -0.0004727400000000, 0.0000782000000000 ] - [ -0.0001612300000000, -0.0000561500000000, 0.0005214900000000 ] - [ -0.0003993300000000, 0.0003636900000000, 0.0008298000000000 ] - [ 0.0002982100000000, 0.0004116100000000, 0.0006415500000000 ] - [ 0.0002557900000000, 0.0003451400000000, 0.0005671000000000 ] - [ -0.0015208600000000, -0.0002590300000000, 0.0024081000000000 ] - [ -0.0004996500000000, 0.0001742600000000, -0.0001275700000000 ] - [ -0.0004790300000000, 0.0002819400000000, -0.0009673300000000 ] - [ -0.0004473600000000, 0.0002022200000000, -0.0003242200000000 ] - [ 0.0000783700000000, 0.0001386000000000, -0.0002457300000000 ] - [ -0.0001606900000000, -0.0001287800000000, -0.0007619700000000 ] - [ 0.0001516400000000, -0.0001258400000000, -0.0006004800000000 ] - [ 0.0041416500000000, -0.0140862400000000, -0.0305109200000000 ] - [ -0.0002588600000000, -0.0005993500000000, 0.0004894200000000 ] - [ -0.0002873400000000, -0.0023942800000000, 0.0014129800000000 ] - [ 0.0002746400000000, -0.0006945800000000, 0.0005394900000000 ] - [ 0.0003456500000000, -0.0005220600000000, 0.0007155100000000 ] - [ 0.0000477500000000, -0.0011295700000000, -0.0022452900000000 ] - [ 0.0002443600000000, 0.0000259000000000, -0.0000642200000000 ] - [ -0.0004055300000000, -0.0005850400000000, -0.0009109200000000 ] - [ -0.0002017200000000, -0.0002416300000000, 0.0000937100000000 ] - [ -0.0003697100000000, -0.0005554800000000, 0.0005058000000000 ] - [ 0.0000022300000000, -0.0002806500000000, 0.0002045400000000 ] - [ -0.0058503900000000, 0.0342333200000000, 0.0115513300000000 ] - [ 0.0000489700000000, -0.0000619000000000, -0.0006192200000000 ] - [ 0.0003438600000000, 0.0015436900000000, 0.0005136100000000 ] - [ 0.0026430400000000, 0.0023438900000000, -0.0036693000000000 ] - [ 0.0000209400000000, 0.0011590000000000, 0.0001569000000000 ] - [ -0.0002530800000000, 0.0000023700000000, 0.0000210800000000 ] - [ 0.0002207900000000, 0.0000507900000000, -0.0000869400000000 ] - [ 0.0006252700000000, -0.0011495700000000, -0.0003625500000000 ] - [ -0.0000749300000000, -0.0001084300000000, -0.0003259700000000 ] - [ -0.0019109500000000, -0.0030466100000000, -0.0000357400000000 ] - [ 0.0013409800000000, 0.0011292200000000, -0.0004607100000000 ] - [ 0.0002240400000000, 0.0006765200000000, 0.0001359700000000 ] - [ 0.0000419000000000, -0.0006372300000000, 0.0004379300000000 ] - [ 0.0000691900000000, -0.0009263200000000, 0.0005022300000000 ] - [ -0.0000476000000000, -0.0009399800000000, 0.0003975200000000 ] - [ -0.0002534000000000, -0.0015480900000000, 0.0008650900000000 ] - [ -0.0001403300000000, 0.0006269900000000, -0.0000900200000000 ] - [ 0.0005679000000000, 0.0012632700000000, 0.0006955600000000 ] - [ 0.0000858900000000, -0.0000840000000000, 0.0001307300000000 ] - [ 0.0001361000000000, -0.0001495400000000, 0.0003834400000000 ] - [ 0.0002521500000000, -0.0005728400000000, -0.0000232000000000 ] - [ 0.0000129700000000, -0.0000370700000000, 0.0002704800000000 ] - [ -0.0000060800000000, 0.0004902700000000, -0.0004347100000000 ] - [ 0.0011429200000000, 0.0017039300000000, -0.0001153400000000 ] - [ 0.0002332900000000, -0.0014317200000000, -0.0001246000000000 ] - [ 0.0002034100000000, -0.0010486000000000, -0.0000559800000000 ] - [ 0.0001898400000000, -0.0000061000000000, 0.0000071300000000 ] - [ 0.0000343800000000, 0.0010231300000000, 0.0001633500000000 ] - [ 0.0001993400000000, 0.0007010600000000, -0.0018068700000000 ] - [ -0.0003689700000000, 0.0006986900000000, 0.0015092900000000 ] - [ -0.0005582500000000, -0.0004428400000000, 0.0010012300000000 ] - [ -0.0005917500000000, -0.0007223200000000, -0.0002406600000000 ] - [ 0.0002165200000000, -0.0009569900000000, 0.0005712500000000 ] - [ 0.0000661600000000, -0.0002727100000000, -0.0003424700000000 ] - [ -0.0001921300000000, 0.0001432200000000, -0.0004478900000000 ] - [ -0.0000761100000000, 0.0001425900000000, -0.0002252300000000 ] - [ 0.0000702500000000, 0.0002904400000000, 0.0005269400000000 ] - [ 0.0000548400000000, 0.0001602200000000, 0.0002971900000000 ] - [ -0.0000710400000000, 0.0000856200000000, 0.0001932100000000 ] - [ -0.0004873600000000, -0.0008710400000000, 0.0005696900000000 ] - [ -0.0002071400000000, -0.0007394800000000, -0.0001227400000000 ] - [ -0.0002886000000000, -0.0017254100000000, -0.0000486200000000 ] - [ -0.0005217700000000, 0.0004906500000000, -0.0001634100000000 ] - [ -0.0000304200000000, 0.0005752400000000, -0.0004812300000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007641800000000, -0.0003782000000000, 0.0004222700000000 ] - [ 0.0003396900000000, 0.0003256400000000, 0.0000582100000000 ] - [ -0.0004897200000000, 0.0000591300000000, -0.0000124400000000 ] - [ -0.0006447200000000, 0.0001584700000000, 0.0006815100000000 ] - [ 0.0001945200000000, 0.0008877100000000, -0.0000201000000000 ] - [ -0.0000851400000000, -0.0014571000000000, 0.0002941600000000 ] - [ -0.0001617500000000, 0.0002398600000000, -0.0013494000000000 ] - [ 0.0014819700000000, -0.0023448400000000, 0.0030399600000000 ] - [ 0.0000948600000000, 0.0001176400000000, 0.0008265100000000 ] - [ -0.0001592100000000, -0.0001550000000000, 0.0003276400000000 ] - [ -0.0009000700000000, -0.0006278800000000, 0.0013848300000000 ] - [ 0.0002773800000000, 0.0003756500000000, -0.0015172900000000 ] - [ -0.0007635400000000, 0.0010028400000000, 0.0029254800000000 ] - [ -0.0003663400000000, 0.0000251900000000, -0.0015854800000000 ] - [ 0.0000265600000000, 0.0000544500000000, 0.0003120400000000 ] - [ -0.0001965900000000, -0.0001985500000000, 0.0008896000000000 ] - [ 0.0000886400000000, 0.0002284600000000, -0.0002881600000000 ] - [ 0.0002444400000000, 0.0006184700000000, -0.0005685800000000 ] - [ 0.0004154000000000, -0.0004960200000000, 0.0001000400000000 ] - [ 0.0005489200000000, -0.0001751400000000, -0.0006577400000000 ] - [ -0.0005957800000000, -0.0005905500000000, -0.0006556800000000 ] - [ -0.0003457300000000, 0.0000600700000000, -0.0001617500000000 ] - [ -0.0002472700000000, -0.0005146900000000, 0.0002374700000000 ] - [ -0.0001314600000000, -0.0005606300000000, 0.0004827100000000 ] - [ -0.0015699800000000, -0.0005186700000000, 0.0044378600000000 ] - [ -0.0011433900000000, 0.0001017900000000, -0.0024215700000000 ] - [ 0.0002663900000000, -0.0006171600000000, 0.0008272100000000 ] - [ 0.0001981500000000, -0.0005619100000000, -0.0000371100000000 ] - [ 0.0002983500000000, -0.0004402700000000, -0.0008728400000000 ] - [ 0.0002285900000000, -0.0003257900000000, 0.0002836800000000 ] - [ -0.0000453200000000, 0.0002664800000000, 0.0005001700000000 ] - [ -0.0007527100000000, -0.0002532700000000, 0.0000252000000000 ] - [ -0.0004519900000000, -0.0002204500000000, -0.0016397500000000 ] - [ 0.0020018600000000, 0.0013541200000000, -0.0002465700000000 ] - [ -0.0003008700000000, 0.0005846200000000, 0.0007159100000000 ] - [ -0.0001134100000000, 0.0003929600000000, 0.0000299600000000 ] - [ 0.0001058600000000, 0.0005391800000000, -0.0007620700000000 ] - [ 0.0018311100000000, -0.0002834100000000, -0.0001286100000000 ] - [ 0.0006435900000000, 0.0001347400000000, -0.0006690700000000 ] - [ -0.0010127800000000, -0.0005382900000000, 0.0028164900000000 ] - [ 0.0000223200000000, 0.0010060500000000, 0.0012768800000000 ] - [ 0.0001770800000000, -0.0002187300000000, -0.0009456900000000 ] - [ -0.0000893500000000, 0.0002683400000000, -0.0002608700000000 ] - [ -0.0000489600000000, 0.0002183200000000, -0.0001260200000000 ] - [ 0.0002400400000000, 0.0003371200000000, -0.0000994300000000 ] - [ -0.0003665500000000, -0.0000783300000000, 0.0000697600000000 ] - [ -0.0000824300000000, -0.0003832500000000, 0.0000562900000000 ] - [ -0.0000891400000000, -0.0001850200000000, -0.0003579100000000 ] - [ -0.0004129400000000, -0.0001174300000000, 0.0006275800000000 ] - [ 0.0003477600000000, -0.0000338100000000, -0.0009408700000000 ] - [ 0.0005144400000000, 0.0004377800000000, -0.0018978900000000 ] - [ 0.0045773200000000, 0.0040966800000000, -0.0051172200000000 ] - [ -0.0000688500000000, -0.0000352900000000, 0.0003403500000000 ] - [ 0.0001961500000000, -0.0003497300000000, -0.0000906600000000 ] - [ 0.0001364900000000, -0.0001325200000000, 0.0004472200000000 ] - [ 0.0000298100000000, -0.0001273300000000, 0.0003271200000000 ] - [ -0.0000493000000000, 0.0003205400000000, -0.0000357400000000 ] - [ 0.0001219300000000, -0.0005575800000000, -0.0001347800000000 ] - [ 0.0000701800000000, 0.0004105100000000, -0.0001291700000000 ] - [ 0.0001717800000000, -0.0000171100000000, 0.0007235600000000 ] - [ -0.0000236300000000, 0.0001967000000000, 0.0000635100000000 ] - [ 0.0001456100000000, 0.0000227400000000, 0.0007783500000000 ] - [ 0.0000642700000000, -0.0001998200000000, 0.0004262200000000 ] - [ -0.0002507800000000, 0.0000140000000000, -0.0009564000000000 ] - [ 0.0003608200000000, -0.0009118700000000, -0.0001647500000000 ] - [ -0.0002922700000000, 0.0006707800000000, 0.0001005600000000 ] - [ -0.0000096800000000, -0.0000159700000000, -0.0001587500000000 ] - [ 0.0000353000000000, -0.0002897400000000, 0.0000409600000000 ] - [ -0.0001255000000000, -0.0009111000000000, -0.0009696900000000 ] - [ 0.0014831200000000, -0.0148487400000000, -0.0051338300000000 ] - [ 0.0001037200000000, -0.0002277300000000, -0.0002927300000000 ] - [ 0.0000387900000000, -0.0004248600000000, -0.0001207800000000 ] - [ -0.0004155200000000, -0.0000534000000000, -0.0008786400000000 ] - [ 0.0001438500000000, 0.0002882700000000, -0.0001721100000000 ] - [ -0.0002315300000000, -0.0009721500000000, 0.0005518100000000 ] - [ -0.0000124000000000, 0.0009770000000000, -0.0007194300000000 ] - [ 0.0003842500000000, -0.0005325800000000, 0.0004481800000000 ] - [ -0.0000515400000000, 0.0001580700000000, -0.0001238000000000 ] - [ 0.0000460000000000, -0.0001882800000000, 0.0000813600000000 ] - [ -0.0003127000000000, 0.0000498000000000, 0.0008546900000000 ] - [ 0.0003802700000000, 0.0002289800000000, 0.0010426300000000 ] - [ 0.0001974900000000, 0.0004477000000000, 0.0001974600000000 ] - [ -0.0008798900000000, -0.0015394700000000, -0.0000341600000000 ] - [ 0.0000034000000000, 0.0009054400000000, 0.0018796300000000 ] - [ -0.0001107100000000, 0.0004374200000000, -0.0000714100000000 ] - [ -0.0004790400000000, 0.0004225000000000, -0.0011727900000000 ] - [ -0.0002474100000000, -0.0004831400000000, -0.0013633300000000 ] - [ -0.0004078800000000, -0.0003874400000000, 0.0000509100000000 ] - [ 0.0003564400000000, -0.0008191700000000, 0.0015502700000000 ] - [ -0.0036702300000000, 0.0293554900000000, 0.0295267000000000 ] - [ -0.0004140100000000, -0.0002058700000000, 0.0010410900000000 ] - [ -0.0002101500000000, -0.0007166900000000, 0.0003852700000000 ] - [ 0.0003081500000000, -0.0001822400000000, 0.0003955500000000 ] - [ 0.0003311600000000, -0.0004133300000000, 0.0008648500000000 ] - [ 0.0005952100000000, 0.0015611400000000, -0.0016016200000000 ] - [ 0.0001679600000000, -0.0000247300000000, 0.0003403900000000 ] - [ 0.0003904700000000, 0.0004936100000000, 0.0002794400000000 ] - [ -0.0003775700000000, -0.0006824500000000, -0.0001018400000000 ] - [ 0.0001762700000000, -0.0001117300000000, -0.0003755200000000 ] - [ 0.0001025500000000, -0.0002808900000000, 0.0007651100000000 ] - [ 0.0001045900000000, -0.0131501000000000, -0.0382384800000000 ] - [ 0.0000035400000000, -0.0002187300000000, 0.0011148500000000 ] - [ 0.0015703800000000, -0.0011116200000000, 0.0023049600000000 ] - [ -0.0028550000000000, -0.0011889200000000, 0.0040840500000000 ] - [ -0.0010826900000000, -0.0003122600000000, -0.0008307000000000 ] - [ 0.0000098500000000, -0.0004388000000000, 0.0005622900000000 ] - [ 0.0001759200000000, 0.0003518200000000, 0.0002310100000000 ] - [ 0.0000133700000000, 0.0005514100000000, -0.0007851100000000 ] - [ 0.0000028800000000, -0.0001047600000000, 0.0005042100000000 ] - [ -0.0000369200000000, -0.0003837800000000, -0.0020821400000000 ] - [ -0.0000674900000000, 0.0009280700000000, -0.0005739600000000 ] - [ 0.0001993000000000, 0.0002447000000000, 0.0004371800000000 ] - [ 0.0000291200000000, -0.0003990900000000, 0.0006821500000000 ] - [ 0.0000883800000000, -0.0003345800000000, 0.0001007900000000 ] - [ -0.0000936900000000, -0.0004380000000000, 0.0004254900000000 ] - [ 0.0002230300000000, 0.0000298900000000, 0.0006454300000000 ] - [ -0.0004621100000000, 0.0010216300000000, 0.0003525500000000 ] - [ 0.0001558300000000, -0.0001029200000000, 0.0000447700000000 ] - [ -0.0000245800000000, 0.0003175600000000, 0.0003483600000000 ] - [ 0.0001635200000000, 0.0002614700000000, 0.0002680700000000 ] - [ 0.0000525400000000, 0.0002290400000000, -0.0002615400000000 ] - [ -0.0000761100000000, 0.0003003400000000, 0.0007057800000000 ] - [ 0.0000155100000000, 0.0000879300000000, 0.0005567300000000 ] - [ -0.0004994800000000, 0.0001309600000000, -0.0022475200000000 ] - [ 0.0002409800000000, -0.0004951700000000, -0.0001613500000000 ] - [ 0.0000551500000000, -0.0000042000000000, 0.0000262500000000 ] - [ -0.0010562600000000, -0.0000409000000000, 0.0010349900000000 ] - [ 0.0009903900000000, -0.0007079400000000, 0.0000668500000000 ] - [ 0.0004407300000000, 0.0023367200000000, 0.0006627200000000 ] - [ 0.0000430100000000, -0.0009695100000000, 0.0006584300000000 ] - [ -0.0004142300000000, -0.0006871400000000, 0.0007879300000000 ] - [ 0.0006593300000000, 0.0002205100000000, 0.0004495900000000 ] - [ -0.0000272700000000, -0.0000198900000000, -0.0000290300000000 ] - [ -0.0004644400000000, 0.0008178000000000, 0.0002344100000000 ] - [ 0.0002996900000000, -0.0006135800000000, -0.0002415700000000 ] - [ -0.0005379500000000, -0.0003906500000000, -0.0002457000000000 ] - [ 0.0000349000000000, 0.0003101600000000, 0.0004199200000000 ] - [ 0.0000255400000000, 0.0005399300000000, 0.0004435200000000 ] - [ -0.0000449300000000, 0.0006453600000000, 0.0012338800000000 ] - [ 0.0001073500000000, 0.0002663800000000, -0.0011859200000000 ] - [ -0.0001686600000000, -0.0003126200000000, 0.0001381000000000 ] - [ -0.0002533500000000, -0.0001325500000000, -0.0003512600000000 ] - [ 0.0002961600000000, 0.0006752600000000, -0.0013847700000000 ] - [ -0.0000989700000000, 0.0003556600000000, 0.0000831900000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002508500000000, 0.0007356500000000, 0.0002024500000000 ] - [ 0.0006758600000000, 0.0000300100000000, 0.0005745200000000 ] - [ -0.0005262800000000, 0.0002983400000000, 0.0006413800000000 ] - [ -0.0003685900000000, 0.0001958300000000, -0.0000521800000000 ] - [ 0.0002073700000000, 0.0000569100000000, 0.0007432500000000 ] - [ 0.0004829300000000, 0.0023931400000000, 0.0004333400000000 ] - [ -0.0002395900000000, 0.0007115100000000, 0.0006278300000000 ] - [ -0.0018498200000000, 0.0032220600000000, -0.0037632200000000 ] - [ -0.0000951600000000, -0.0001182700000000, 0.0003489200000000 ] - [ 0.0001581600000000, 0.0001533500000000, 0.0008500500000000 ] - [ 0.0008465300000000, 0.0006040400000000, -0.0025997100000000 ] - [ -0.0002756800000000, -0.0003726400000000, 0.0003425400000000 ] - [ -0.0002615100000000, -0.0006191000000000, -0.0035621700000000 ] - [ -0.0006472000000000, 0.0003300400000000, 0.0009550100000000 ] - [ -0.0000271900000000, -0.0000557200000000, 0.0008641700000000 ] - [ 0.0001959500000000, 0.0001978200000000, 0.0002888900000000 ] - [ 0.0003121000000000, 0.0007193300000000, -0.0004394700000000 ] - [ 0.0001571900000000, 0.0003292800000000, -0.0001539300000000 ] - [ 0.0005979200000000, 0.0001369100000000, -0.0007296300000000 ] - [ 0.0004665400000000, -0.0001813200000000, 0.0000306500000000 ] - [ -0.0004186800000000, 0.0002352600000000, 0.0000262900000000 ] - [ -0.0006711500000000, -0.0004204000000000, -0.0004616400000000 ] - [ -0.0001542800000000, -0.0004332300000000, 0.0004872300000000 ] - [ -0.0002696200000000, -0.0003880900000000, 0.0002441000000000 ] - [ 0.0013550100000000, -0.0004078900000000, -0.0055346500000000 ] - [ 0.0007355400000000, -0.0010423600000000, 0.0016929000000000 ] - [ 0.0001350400000000, -0.0003322500000000, -0.0001021500000000 ] - [ 0.0002032400000000, -0.0003873300000000, 0.0007628600000000 ] - [ 0.0001016400000000, -0.0005070200000000, 0.0001484100000000 ] - [ 0.0001726500000000, -0.0006214000000000, -0.0010069500000000 ] - [ -0.0009739100000000, -0.0006254300000000, 0.0001245400000000 ] - [ -0.0002633700000000, -0.0001026000000000, 0.0006063000000000 ] - [ 0.0004558400000000, 0.0002228500000000, 0.0004636100000000 ] - [ -0.0020190200000000, -0.0013586700000000, -0.0008994000000000 ] - [ -0.0001017500000000, 0.0003637700000000, 0.0000094700000000 ] - [ -0.0002870700000000, 0.0005536000000000, 0.0006960000000000 ] - [ 0.0009112700000000, -0.0001840500000000, 0.0001315900000000 ] - [ -0.0008080200000000, 0.0006409900000000, -0.0004941900000000 ] - [ 0.0003692700000000, -0.0004947300000000, 0.0013007100000000 ] - [ 0.0020385900000000, 0.0002018400000000, -0.0021729900000000 ] - [ 0.0001476000000000, -0.0005041000000000, -0.0016478700000000 ] - [ -0.0000080100000000, 0.0007154700000000, 0.0005746300000000 ] - [ -0.0000793300000000, 0.0002293700000000, -0.0001095700000000 ] - [ -0.0001192800000000, 0.0002816900000000, -0.0002407300000000 ] - [ -0.0004357900000000, -0.0001237700000000, 0.0009282900000000 ] - [ 0.0001649200000000, 0.0002931400000000, 0.0007636900000000 ] - [ -0.0000863600000000, -0.0001155200000000, -0.0004263300000000 ] - [ -0.0000795700000000, -0.0003147600000000, -0.0000103800000000 ] - [ 0.0006122500000000, 0.0003284500000000, -0.0014683300000000 ] - [ -0.0001511000000000, 0.0002511700000000, 0.0001108100000000 ] - [ -0.0003159500000000, -0.0006575400000000, 0.0010699100000000 ] - [ -0.0043642600000000, -0.0042854900000000, 0.0042719800000000 ] - [ 0.0002375500000000, -0.0004656300000000, 0.0000268700000000 ] - [ -0.0000265400000000, -0.0001487200000000, 0.0004623600000000 ] - [ 0.0000599500000000, -0.0000847200000000, 0.0003836900000000 ] - [ 0.0001679800000000, -0.0000895000000000, 0.0005066500000000 ] - [ 0.0000487900000000, -0.0003159800000000, -0.0001104400000000 ] - [ -0.0001207200000000, 0.0005503800000000, -0.0000114300000000 ] - [ 0.0000986100000000, 0.0000897500000000, 0.0004985100000000 ] - [ -0.0000035000000000, 0.0005158300000000, -0.0003525600000000 ] - [ 0.0002213200000000, 0.0000191700000000, 0.0007700300000000 ] - [ 0.0000528800000000, 0.0001940200000000, 0.0000554600000000 ] - [ -0.0002667600000000, -0.0000153300000000, -0.0012653500000000 ] - [ 0.0000558100000000, -0.0002320500000000, 0.0001270100000000 ] - [ -0.0003648400000000, 0.0009236500000000, 0.0003128500000000 ] - [ 0.0002936400000000, -0.0006729700000000, 0.0000488600000000 ] - [ 0.0000091100000000, 0.0000103400000000, 0.0000123000000000 ] - [ -0.0000347400000000, 0.0002904000000000, -0.0001864300000000 ] - [ -0.0000426300000000, 0.0004120800000000, 0.0013419900000000 ] - [ -0.0016861200000000, 0.0144571000000000, 0.0058697600000000 ] - [ 0.0000649100000000, -0.0002697800000000, -0.0000788000000000 ] - [ 0.0001288700000000, -0.0000774000000000, -0.0002423300000000 ] - [ 0.0002173600000000, 0.0002699600000000, 0.0000449500000000 ] - [ -0.0003408500000000, -0.0000712800000000, -0.0006578100000000 ] - [ 0.0000637000000000, 0.0014815600000000, -0.0001923800000000 ] - [ -0.0001563800000000, -0.0004783800000000, 0.0010913800000000 ] - [ -0.0003806100000000, 0.0005381200000000, -0.0003057800000000 ] - [ 0.0000510200000000, -0.0001568400000000, 0.0002717400000000 ] - [ -0.0002435800000000, -0.0000285600000000, 0.0007513900000000 ] - [ 0.0001155000000000, -0.0002674800000000, -0.0000227400000000 ] - [ 0.0002287400000000, 0.0005071700000000, 0.0002153200000000 ] - [ 0.0004104200000000, 0.0002845100000000, 0.0010569700000000 ] - [ 0.0002656600000000, 0.0022758400000000, 0.0013048200000000 ] - [ -0.0006102100000000, -0.0001692100000000, -0.0006188800000000 ] - [ -0.0005002200000000, 0.0002925000000000, -0.0011834800000000 ] - [ -0.0001312800000000, 0.0003099000000000, -0.0000860900000000 ] - [ -0.0003592800000000, -0.0002505300000000, 0.0001135900000000 ] - [ -0.0002070400000000, -0.0003423600000000, -0.0013103000000000 ] - [ 0.0002525300000000, 0.0000943500000000, -0.0028128600000000 ] - [ 0.0042531900000000, -0.0294116900000000, -0.0303030100000000 ] - [ -0.0001956400000000, -0.0005310000000000, 0.0002188500000000 ] - [ -0.0003984900000000, -0.0000087800000000, 0.0008672900000000 ] - [ 0.0003024600000000, -0.0005515000000000, 0.0008649800000000 ] - [ 0.0002781800000000, -0.0003194500000000, 0.0003919600000000 ] - [ 0.0000151200000000, -0.0008304500000000, 0.0003586700000000 ] - [ 0.0004431700000000, 0.0007561600000000, -0.0015999600000000 ] - [ -0.0004865200000000, -0.0009343400000000, -0.0008324400000000 ] - [ 0.0002808600000000, 0.0002397600000000, -0.0004587500000000 ] - [ -0.0000811400000000, -0.0003324300000000, 0.0009362700000000 ] - [ -0.0000037500000000, -0.0001608100000000, -0.0002062300000000 ] - [ -0.0001165700000000, 0.0115399400000000, 0.0368761100000000 ] - [ 0.0000802300000000, -0.0006273800000000, -0.0019501900000000 ] - [ -0.0014908300000000, 0.0015625100000000, -0.0028709500000000 ] - [ 0.0029371300000000, 0.0016184200000000, -0.0046256300000000 ] - [ 0.0007196600000000, -0.0004027000000000, 0.0010131700000000 ] - [ -0.0003665200000000, -0.0002788600000000, -0.0003908800000000 ] - [ 0.0001811900000000, 0.0003643200000000, -0.0004016700000000 ] - [ 0.0003431500000000, 0.0001672100000000, 0.0006091900000000 ] - [ 0.0000937800000000, -0.0003393700000000, -0.0010628900000000 ] - [ 0.0001433000000000, -0.0000387000000000, 0.0015258600000000 ] - [ 0.0004209900000000, -0.0002052200000000, 0.0007531000000000 ] - [ 0.0001583000000000, 0.0004687900000000, -0.0002659800000000 ] - [ 0.0000557000000000, -0.0004434800000000, 0.0001494700000000 ] - [ -0.0000035500000000, -0.0005081300000000, 0.0007309100000000 ] - [ 0.0000089800000000, -0.0004045600000000, 0.0004073200000000 ] - [ -0.0003052000000000, -0.0008661100000000, 0.0001825200000000 ] - [ 0.0001066000000000, -0.0003115800000000, -0.0001799000000000 ] - [ -0.0005176400000000, 0.0008158100000000, 0.0001234200000000 ] - [ 0.0001221900000000, 0.0001249300000000, 0.0002120500000000 ] - [ -0.0000670400000000, 0.0001818000000000, 0.0002890600000000 ] - [ -0.0001513600000000, 0.0002153100000000, 0.0008232600000000 ] - [ -0.0000209900000000, 0.0001426300000000, -0.0001474000000000 ] - [ -0.0001134400000000, 0.0003538500000000, -0.0011134600000000 ] - [ 0.0004229500000000, 0.0003040200000000, 0.0016871800000000 ] - [ 0.0001168400000000, -0.0002207200000000, -0.0000087400000000 ] - [ 0.0003024200000000, -0.0007100800000000, -0.0001982400000000 ] - [ 0.0014267200000000, -0.0006793200000000, -0.0008685100000000 ] - [ -0.0006334200000000, -0.0000139400000000, 0.0001007600000000 ] - [ -0.0003613200000000, -0.0015076600000000, -0.0014921200000000 ] - [ 0.0000437200000000, 0.0018071400000000, -0.0014963400000000 ] - [ 0.0003165800000000, 0.0002470800000000, -0.0002251700000000 ] - [ -0.0007502500000000, -0.0006622200000000, 0.0001047800000000 ] - [ -0.0003285800000000, 0.0007324300000000, -0.0001389500000000 ] - [ 0.0001049100000000, -0.0000979000000000, -0.0004057300000000 ] - [ -0.0003840600000000, -0.0002295200000000, -0.0005853100000000 ] - [ 0.0004523500000000, -0.0004554500000000, -0.0005895700000000 ] - [ 0.0000503100000000, 0.0005335000000000, 0.0004133600000000 ] - [ 0.0000589800000000, 0.0003030600000000, 0.0003863200000000 ] - [ -0.0000396200000000, 0.0002005700000000, -0.0004007600000000 ] - [ -0.0001907100000000, 0.0005753800000000, 0.0020142400000000 ] - [ -0.0001890600000000, -0.0004044500000000, -0.0003094200000000 ] - [ -0.0001037300000000, -0.0005800500000000, 0.0001785400000000 ] - [ -0.0003800000000000, 0.0001687600000000, 0.0005546500000000 ] - [ 0.0000136900000000, 0.0004864200000000, -0.0009147800000000 ]- atom: 105 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006324100000000, -0.0003224700000000, -0.0000625900000000 ] - [ 0.0006068800000000, 0.0001627400000000, 0.0003926000000000 ] - [ -0.0003725000000000, 0.0002036800000000, 0.0003281300000000 ] - [ 0.0000034000000000, 0.0002290400000000, 0.0005147300000000 ] - [ 0.0001335600000000, 0.0006084000000000, 0.0002440500000000 ] - [ 0.0000242800000000, 0.0006132000000000, 0.0005021500000000 ] - [ -0.0001469700000000, 0.0003767200000000, -0.0006059600000000 ] - [ -0.0009013300000000, -0.0006575600000000, 0.0006724600000000 ] - [ 0.0003174700000000, -0.0001682800000000, 0.0005378000000000 ] - [ 0.0001267700000000, -0.0000138500000000, 0.0006240400000000 ] - [ -0.0010176400000000, -0.0000216300000000, -0.0004895400000000 ] - [ -0.0002097500000000, 0.0000235900000000, -0.0006502800000000 ] - [ -0.0012924600000000, 0.0004292500000000, -0.0002117700000000 ] - [ -0.0006625200000000, 0.0002047100000000, -0.0003560100000000 ] - [ 0.0001390500000000, -0.0000611600000000, 0.0006071900000000 ] - [ 0.0002837700000000, 0.0000188600000000, 0.0005809700000000 ] - [ -0.0001416100000000, 0.0021576000000000, 0.0005085200000000 ] - [ 0.0003171300000000, 0.0006908300000000, -0.0005623000000000 ] - [ 0.0002529500000000, -0.0000140300000000, -0.0003063300000000 ] - [ 0.0004255200000000, -0.0001506400000000, -0.0003223700000000 ] - [ -0.0007060700000000, -0.0002695200000000, -0.0003810500000000 ] - [ -0.0007053200000000, -0.0002190700000000, -0.0002416500000000 ] - [ -0.0002395100000000, -0.0005175300000000, 0.0004013400000000 ] - [ -0.0002050600000000, -0.0005026000000000, 0.0003395400000000 ] - [ 0.0000343100000000, -0.0003264600000000, -0.0009348400000000 ] - [ -0.0001657000000000, -0.0004774500000000, -0.0001864100000000 ] - [ 0.0000852300000000, -0.0004940000000000, 0.0003547500000000 ] - [ 0.0001612300000000, -0.0004821400000000, 0.0003656200000000 ] - [ 0.0002883300000000, -0.0004163300000000, -0.0001059300000000 ] - [ 0.0020101400000000, -0.0006337300000000, -0.0000728500000000 ] - [ 0.0013534100000000, 0.0004273600000000, -0.0002348700000000 ] - [ -0.0001838700000000, -0.0002971400000000, 0.0001830100000000 ] - [ -0.0004561500000000, 0.0000116600000000, -0.0006288500000000 ] - [ -0.0007096400000000, 0.0001306400000000, -0.0005943000000000 ] - [ -0.0003703300000000, 0.0000453200000000, 0.0003142700000000 ] - [ -0.0002381100000000, 0.0004009200000000, 0.0003583600000000 ] - [ 0.0000936600000000, 0.0000787300000000, -0.0001360900000000 ] - [ 0.0000695800000000, -0.0000857500000000, -0.0005299900000000 ] - [ 0.0007654300000000, -0.0000832900000000, 0.0002130600000000 ] - [ 0.0025690900000000, -0.0008855200000000, -0.0004072700000000 ] - [ 0.0000368600000000, 0.0005099500000000, 0.0001331400000000 ] - [ 0.0000878500000000, 0.0002808500000000, -0.0001494500000000 ] - [ -0.0001462300000000, 0.0001495700000000, -0.0000428000000000 ] - [ -0.0000965000000000, 0.0000311200000000, -0.0006072400000000 ] - [ 0.0004122800000000, 0.0003739700000000, -0.0001920200000000 ] - [ -0.0001440700000000, 0.0000735400000000, 0.0005672600000000 ] - [ -0.0000673200000000, -0.0002874400000000, -0.0002282200000000 ] - [ -0.0000771600000000, -0.0002629100000000, -0.0001847700000000 ] - [ -0.0001640100000000, 0.0001060000000000, -0.0002582400000000 ] - [ 0.0000452400000000, 0.0001149300000000, -0.0004006900000000 ] - [ -0.0001872600000000, 0.0000233200000000, -0.0006142200000000 ] - [ -0.0002069100000000, -0.0002238500000000, -0.0000360400000000 ] - [ -0.0004803600000000, -0.0001511400000000, 0.0007912400000000 ] - [ 0.0000505500000000, -0.0005970000000000, -0.0002414000000000 ] - [ 0.0002235900000000, -0.0000922500000000, 0.0004773300000000 ] - [ 0.0001680500000000, -0.0000861500000000, 0.0004689800000000 ] - [ -0.0000522300000000, -0.0000047800000000, -0.0000700700000000 ] - [ -0.0000268400000000, -0.0000244100000000, -0.0000693100000000 ] - [ 0.0000681100000000, 0.0002484200000000, 0.0002330800000000 ] - [ -0.0000037300000000, 0.0008060900000000, -0.0003657700000000 ] - [ 0.0002773600000000, 0.0000633200000000, 0.0006031500000000 ] - [ 0.0003190500000000, -0.0001767800000000, 0.0004236900000000 ] - [ -0.0008187400000000, -0.0001071700000000, -0.0008057000000000 ] - [ -0.0002231200000000, -0.0000660600000000, -0.0005231700000000 ] - [ 0.0003513500000000, -0.0000698000000000, 0.0000442200000000 ] - [ 0.0003745600000000, 0.0000018200000000, 0.0000878600000000 ] - [ -0.0000351800000000, -0.0000596900000000, -0.0000773500000000 ] - [ -0.0000586700000000, -0.0000838600000000, -0.0000783500000000 ] - [ -0.0001098000000000, -0.0003786600000000, -0.0000667300000000 ] - [ -0.0003781900000000, 0.0003540000000000, 0.0009624400000000 ] - [ 0.0000804600000000, -0.0002574400000000, -0.0002336100000000 ] - [ 0.0000743200000000, -0.0003016900000000, -0.0000435600000000 ] - [ -0.0002175100000000, 0.0001518400000000, -0.0003671600000000 ] - [ -0.0002509500000000, 0.0000842700000000, -0.0005428600000000 ] - [ -0.0002449000000000, -0.0000095500000000, 0.0003089400000000 ] - [ -0.0001079500000000, 0.0001585900000000, 0.0002924600000000 ] - [ 0.0260384100000000, 0.0031627200000000, 0.0002237300000000 ] - [ 0.0000616500000000, 0.0000718400000000, 0.0000651600000000 ] - [ -0.0000274700000000, -0.0001282600000000, 0.0003435000000000 ] - [ -0.0000658400000000, -0.0001659000000000, 0.0004216600000000 ] - [ 0.0003190600000000, 0.0005118000000000, 0.0002355500000000 ] - [ 0.0001458200000000, 0.0011521700000000, 0.0011058300000000 ] - [ -0.0002452100000000, -0.0007551300000000, 0.0009142500000000 ] - [ -0.0002826400000000, 0.0003718500000000, 0.0004932800000000 ] - [ -0.0001798400000000, 0.0002668300000000, -0.0007858700000000 ] - [ -0.0002088500000000, -0.0000542600000000, -0.0002702200000000 ] - [ 0.0013224500000000, 0.0003784000000000, -0.0010905400000000 ] - [ -0.0002151200000000, -0.0001300100000000, -0.0003096400000000 ] - [ 0.0006105600000000, -0.0006019000000000, -0.0000999700000000 ] - [ 0.0008194200000000, -0.0007601700000000, -0.0013641900000000 ] - [ -0.0003272200000000, -0.0003122900000000, 0.0007538300000000 ] - [ -0.0002985300000000, -0.0001444500000000, 0.0004562300000000 ] - [ 0.0001023200000000, -0.0004995300000000, 0.0007081100000000 ] - [ 0.0002416200000000, -0.0004096400000000, 0.0006219100000000 ] - [ 0.0006842300000000, 0.0006986300000000, -0.0007151500000000 ] - [ 0.0003653100000000, 0.0004438600000000, -0.0006914100000000 ] - [ 0.0003637400000000, -0.0003148700000000, -0.0003643000000000 ] - [ 0.0001314300000000, -0.0002721700000000, -0.0001780700000000 ] - [ -0.0006679600000000, 0.0003659200000000, 0.0005379500000000 ] - [ -0.0001373200000000, -0.0001593900000000, 0.0001768800000000 ] - [ 0.0019558400000000, -0.0006255200000000, -0.0013136900000000 ] - [ 0.0001180600000000, -0.0003466200000000, -0.0002300100000000 ] - [ 0.0011555000000000, -0.0000380200000000, -0.0001082000000000 ] - [ 0.0004211900000000, 0.0002996500000000, -0.0004903400000000 ] - [ -0.0224411100000000, -0.0183851800000000, -0.0000414000000000 ] - [ -0.0003253400000000, -0.0004027300000000, 0.0000976200000000 ] - [ 0.0002897700000000, 0.0004047500000000, -0.0000977100000000 ] - [ 0.0003858000000000, 0.0004205900000000, -0.0001005100000000 ] - [ 0.0001833600000000, -0.0002297700000000, -0.0002432000000000 ] - [ 0.0005626400000000, -0.0001777100000000, -0.0003890600000000 ] - [ -0.0114379200000000, 0.0150712400000000, 0.0001024400000000 ] - [ 0.0000633500000000, 0.0003136500000000, 0.0001083300000000 ] - [ 0.0000018600000000, -0.0003901700000000, 0.0004062300000000 ] - [ -0.0000672700000000, -0.0003062900000000, 0.0004908400000000 ] - [ -0.0000750400000000, -0.0003614500000000, 0.0004791400000000 ] - [ -0.0000615500000000, -0.0003932100000000, 0.0002908200000000 ] - [ -0.0006309900000000, 0.0003676400000000, 0.0001333600000000 ] - [ -0.0006309000000000, 0.0002806800000000, 0.0000086600000000 ] - [ -0.0001482800000000, 0.0002725500000000, 0.0002752500000000 ] - [ -0.0000603500000000, 0.0002424500000000, 0.0002092200000000 ] - [ -0.0001665000000000, 0.0004195900000000, 0.0002555500000000 ] - [ -0.0001360800000000, 0.0002537900000000, 0.0003083200000000 ] - [ 0.0001660600000000, 0.0001834500000000, -0.0002437100000000 ] - [ 0.0012397100000000, 0.0003468000000000, -0.0001575000000000 ] - [ 0.0002991400000000, -0.0003478400000000, -0.0001000900000000 ] - [ 0.0002452700000000, -0.0003407100000000, -0.0000921500000000 ] - [ -0.0007562600000000, -0.0004492600000000, 0.0002794500000000 ] - [ -0.0007571700000000, -0.0003370900000000, -0.0000686100000000 ] - [ 0.0005671100000000, 0.0011581400000000, -0.0000796200000000 ] - [ 0.0002530800000000, 0.0004580300000000, -0.0007025100000000 ] - [ -0.0008095100000000, -0.0002310900000000, 0.0005236400000000 ] - [ -0.0002424800000000, -0.0004695400000000, -0.0002312900000000 ] - [ 0.0000264400000000, 0.0003625700000000, -0.0000734800000000 ] - [ -0.0000666200000000, 0.0003967700000000, -0.0000757500000000 ] - [ 0.0006633700000000, -0.0005645900000000, -0.0012326100000000 ] - [ 0.0004718000000000, -0.0004057100000000, 0.0008303000000000 ] - [ 0.0001307100000000, 0.0008168300000000, 0.0002649700000000 ] - [ -0.0000127400000000, 0.0006659900000000, 0.0007019800000000 ] - [ -0.0000852700000000, 0.0003784900000000, 0.0004136200000000 ] - [ 0.0000283200000000, -0.0000248400000000, 0.0002520800000000 ] - [ -0.0001060800000000, -0.0003190700000000, -0.0000728900000000 ] - [ -0.0000599000000000, -0.0003137800000000, -0.0000828700000000 ] - [ 0.0008404100000000, -0.0007469700000000, -0.0001723300000000 ] - [ 0.0000174600000000, 0.0003733500000000, -0.0004372500000000 ]- atom: 105 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003730800000000, 0.0006621500000000, 0.0006714100000000 ] - [ 0.0004072200000000, 0.0001944900000000, 0.0002378900000000 ] - [ -0.0006412300000000, 0.0001537100000000, 0.0002974000000000 ] - [ -0.0010038500000000, 0.0001134400000000, 0.0001298900000000 ] - [ 0.0002672700000000, 0.0003371100000000, 0.0004808300000000 ] - [ 0.0003763100000000, 0.0003328900000000, 0.0002217200000000 ] - [ -0.0002569600000000, 0.0005747000000000, -0.0001201500000000 ] - [ 0.0004814000000000, 0.0016186900000000, -0.0013903900000000 ] - [ -0.0003171000000000, 0.0001614100000000, 0.0006375600000000 ] - [ -0.0001264900000000, 0.0000119200000000, 0.0005522200000000 ] - [ 0.0010171000000000, 0.0000276700000000, -0.0006868500000000 ] - [ 0.0002090300000000, -0.0000211100000000, -0.0005267500000000 ] - [ 0.0002776100000000, -0.0000757500000000, -0.0004177700000000 ] - [ -0.0003531100000000, 0.0001522100000000, -0.0002723200000000 ] - [ -0.0001389800000000, 0.0000583900000000, 0.0005682000000000 ] - [ -0.0002836500000000, -0.0000245300000000, 0.0005956900000000 ] - [ 0.0005616600000000, -0.0011945000000000, -0.0012361800000000 ] - [ 0.0000868000000000, 0.0002610200000000, -0.0001632600000000 ] - [ 0.0007633400000000, -0.0003419100000000, -0.0003223400000000 ] - [ 0.0005897700000000, -0.0002059000000000, -0.0003064700000000 ] - [ -0.0003109200000000, -0.0000867600000000, -0.0002486700000000 ] - [ -0.0003113800000000, -0.0001379900000000, -0.0003862300000000 ] - [ -0.0001605000000000, -0.0004322200000000, 0.0003223600000000 ] - [ -0.0001947400000000, -0.0004476500000000, 0.0003859400000000 ] - [ -0.0005337700000000, -0.0006117600000000, 0.0001461800000000 ] - [ -0.0002371500000000, -0.0004685000000000, -0.0005385300000000 ] - [ 0.0003130500000000, -0.0004579800000000, 0.0003700600000000 ] - [ 0.0002393000000000, -0.0004670600000000, 0.0003588600000000 ] - [ 0.0001148900000000, -0.0005299000000000, -0.0006185500000000 ] - [ -0.0014899400000000, -0.0003044700000000, -0.0005535400000000 ] - [ -0.0023699900000000, -0.0007671900000000, 0.0008539800000000 ] - [ -0.0008294700000000, -0.0000600300000000, 0.0004432300000000 ] - [ 0.0004564100000000, -0.0000083900000000, -0.0005463300000000 ] - [ 0.0007063200000000, -0.0001258000000000, -0.0005841700000000 ] - [ -0.0000309500000000, 0.0008977000000000, 0.0004102900000000 ] - [ -0.0001629700000000, 0.0005461500000000, 0.0003660700000000 ] - [ 0.0009214000000000, 0.0002769000000000, -0.0004903100000000 ] - [ 0.0009432500000000, 0.0004402500000000, -0.0001012000000000 ] - [ 0.0002486400000000, -0.0002734200000000, 0.0004160100000000 ] - [ -0.0015573800000000, 0.0005622300000000, 0.0010580200000000 ] - [ 0.0001321200000000, -0.0000147600000000, -0.0005060400000000 ] - [ 0.0000805900000000, 0.0002163700000000, -0.0002208500000000 ] - [ -0.0000225000000000, 0.0003472700000000, -0.0003266300000000 ] - [ -0.0000724600000000, 0.0004647500000000, 0.0002341700000000 ] - [ -0.0006121800000000, -0.0001588600000000, 0.0010275500000000 ] - [ -0.0000536100000000, 0.0001431800000000, 0.0002648200000000 ] - [ -0.0001001800000000, -0.0002131000000000, -0.0001400300000000 ] - [ -0.0000913800000000, -0.0002355700000000, -0.0001845000000000 ] - [ 0.0003584300000000, 0.0001122300000000, -0.0005718300000000 ] - [ 0.0001521800000000, 0.0001020500000000, -0.0004326100000000 ] - [ 0.0003854300000000, -0.0002416900000000, -0.0002155900000000 ] - [ 0.0004049000000000, 0.0000082800000000, -0.0007988900000000 ] - [ 0.0006446500000000, -0.0003439100000000, -0.0004143600000000 ] - [ 0.0001183200000000, 0.0000960600000000, 0.0006065600000000 ] - [ -0.0000251300000000, -0.0001258600000000, 0.0003526600000000 ] - [ 0.0000313400000000, -0.0001295000000000, 0.0003660300000000 ] - [ 0.0000522300000000, 0.0000024900000000, -0.0000771100000000 ] - [ 0.0000274000000000, 0.0000190700000000, -0.0000778500000000 ] - [ 0.0001008600000000, 0.0002510700000000, 0.0001350500000000 ] - [ 0.0001733600000000, -0.0003031600000000, 0.0007311800000000 ] - [ -0.0000776900000000, 0.0001522600000000, 0.0002319500000000 ] - [ -0.0001201700000000, 0.0003908400000000, 0.0004095300000000 ] - [ 0.0006164800000000, -0.0001095100000000, -0.0000296600000000 ] - [ 0.0000261000000000, -0.0001506300000000, -0.0003096800000000 ] - [ -0.0003528600000000, 0.0000821400000000, 0.0000983900000000 ] - [ -0.0003736700000000, 0.0000026000000000, 0.0000619400000000 ] - [ 0.0000343900000000, 0.0000530000000000, -0.0000698400000000 ] - [ 0.0000586300000000, 0.0000838500000000, -0.0000688200000000 ] - [ -0.0000593300000000, -0.0001177900000000, 0.0004382100000000 ] - [ 0.0002102200000000, -0.0008548000000000, -0.0005988000000000 ] - [ 0.0000869600000000, -0.0002408900000000, -0.0001383100000000 ] - [ 0.0000938100000000, -0.0001988300000000, -0.0003224400000000 ] - [ 0.0000198800000000, 0.0000653200000000, -0.0004666900000000 ] - [ 0.0000531700000000, 0.0001329800000000, -0.0002894000000000 ] - [ 0.0000739000000000, 0.0005128000000000, 0.0000549500000000 ] - [ -0.0000610700000000, 0.0003399400000000, 0.0000767300000000 ] - [ -0.0258735400000000, -0.0030520900000000, -0.0000846900000000 ] - [ -0.0000614400000000, -0.0000692300000000, 0.0000811000000000 ] - [ -0.0001692800000000, -0.0000883800000000, 0.0004872500000000 ] - [ -0.0001369200000000, -0.0000511800000000, 0.0004165800000000 ] - [ 0.0002851800000000, 0.0002301600000000, 0.0010184400000000 ] - [ 0.0004590800000000, -0.0004059700000000, 0.0001541200000000 ] - [ -0.0003604700000000, 0.0015005800000000, 0.0003425000000000 ] - [ -0.0003242900000000, 0.0003679800000000, 0.0007646600000000 ] - [ -0.0004285300000000, 0.0004688700000000, -0.0004715600000000 ] - [ -0.0004015700000000, 0.0007885500000000, -0.0009880600000000 ] - [ -0.0019177300000000, -0.0011107600000000, -0.0001740100000000 ] - [ -0.0003941300000000, -0.0006022100000000, -0.0009468600000000 ] - [ -0.0000023900000000, -0.0001298900000000, -0.0011641700000000 ] - [ -0.0002118900000000, 0.0000248900000000, 0.0001105800000000 ] - [ -0.0002776200000000, -0.0004255800000000, 0.0005090500000000 ] - [ -0.0003027600000000, -0.0005914900000000, 0.0007943000000000 ] - [ 0.0004968900000000, -0.0002343500000000, 0.0005526100000000 ] - [ 0.0003629800000000, -0.0003283400000000, 0.0006341700000000 ] - [ -0.0000674800000000, 0.0000360300000000, -0.0005418200000000 ] - [ 0.0002425300000000, 0.0002937500000000, -0.0005669800000000 ] - [ -0.0004629700000000, -0.0001323300000000, -0.0001953000000000 ] - [ -0.0002306900000000, -0.0001753100000000, -0.0003824600000000 ] - [ 0.0007646400000000, -0.0008041000000000, 0.0000209700000000 ] - [ 0.0002350800000000, -0.0002845600000000, 0.0003816100000000 ] - [ -0.0018823000000000, -0.0002192500000000, 0.0004897900000000 ] - [ -0.0000312900000000, -0.0004971300000000, -0.0006052500000000 ] - [ -0.0010628700000000, 0.0004853400000000, -0.0004531300000000 ] - [ -0.0003218800000000, 0.0001453800000000, -0.0000676800000000 ] - [ 0.0217510300000000, 0.0167622100000000, 0.0002256300000000 ] - [ -0.0000345800000000, -0.0003144200000000, 0.0000746700000000 ] - [ 0.0000700700000000, 0.0003122700000000, -0.0000754100000000 ] - [ -0.0000248200000000, 0.0003027200000000, -0.0000720700000000 ] - [ -0.0000838500000000, -0.0002168200000000, -0.0003168200000000 ] - [ -0.0004601500000000, -0.0002704900000000, -0.0001714400000000 ] - [ 0.0119554200000000, -0.0136648800000000, 0.0000714000000000 ] - [ 0.0002943600000000, 0.0003990900000000, 0.0000636500000000 ] - [ 0.0000833200000000, -0.0004490100000000, 0.0004258000000000 ] - [ 0.0001503100000000, -0.0005277700000000, 0.0003401900000000 ] - [ -0.0000084300000000, -0.0004732700000000, 0.0003538600000000 ] - [ -0.0000235700000000, -0.0004441900000000, 0.0005374000000000 ] - [ 0.0002695200000000, 0.0003439200000000, 0.0000465800000000 ] - [ 0.0002694500000000, 0.0004282300000000, 0.0001543400000000 ] - [ 0.0002439200000000, 0.0001779500000000, 0.0002875200000000 ] - [ 0.0001577100000000, 0.0002067300000000, 0.0003447300000000 ] - [ 0.0000709200000000, 0.0000380400000000, 0.0003003400000000 ] - [ 0.0000366200000000, 0.0001936600000000, 0.0002520600000000 ] - [ -0.0002631500000000, 0.0002615900000000, -0.0003155900000000 ] - [ -0.0013316900000000, 0.0000995100000000, -0.0004010900000000 ] - [ 0.0000604600000000, -0.0003635800000000, -0.0000720900000000 ] - [ 0.0001146800000000, -0.0003753300000000, -0.0000806600000000 ] - [ 0.0011170800000000, -0.0002742200000000, -0.0001021800000000 ] - [ 0.0011154000000000, -0.0003914200000000, 0.0002359700000000 ] - [ -0.0004794500000000, -0.0003269800000000, -0.0007517700000000 ] - [ -0.0001645000000000, 0.0003818100000000, -0.0001326600000000 ] - [ 0.0007105700000000, -0.0002106500000000, 0.0000330800000000 ] - [ 0.0001434500000000, 0.0000262100000000, 0.0007917600000000 ] - [ -0.0003846500000000, 0.0003570400000000, -0.0001004200000000 ] - [ -0.0002915400000000, 0.0003222900000000, -0.0000972900000000 ] - [ -0.0007476600000000, -0.0002809600000000, 0.0003925700000000 ] - [ -0.0005541000000000, -0.0004370600000000, -0.0016517700000000 ] - [ -0.0000454000000000, 0.0000273200000000, 0.0005658900000000 ] - [ 0.0000982600000000, 0.0001788500000000, 0.0001320500000000 ] - [ -0.0000002900000000, 0.0004644200000000, 0.0004176000000000 ] - [ -0.0001139700000000, 0.0008707300000000, 0.0005807000000000 ] - [ -0.0002527900000000, -0.0003966400000000, -0.0000999900000000 ] - [ -0.0002979100000000, -0.0003980200000000, -0.0000903600000000 ] - [ -0.0009265900000000, 0.0015752700000000, -0.0006598500000000 ] - [ -0.0001042600000000, 0.0004665800000000, -0.0003956400000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007223900000000, -0.0026074000000000, -0.0023526000000000 ] - [ 0.0004244300000000, 0.0000157600000000, 0.0007330900000000 ] - [ -0.0004029500000000, 0.0000152300000000, -0.0000796900000000 ] - [ 0.0012126700000000, -0.0023741300000000, 0.0027517900000000 ] - [ 0.0004018900000000, 0.0000351800000000, 0.0005811700000000 ] - [ 0.0005423900000000, -0.0001009000000000, 0.0000493900000000 ] - [ -0.0003617400000000, 0.0008322200000000, -0.0006590100000000 ] - [ -0.0029186500000000, 0.0011876000000000, 0.0016866200000000 ] - [ 0.0002072200000000, -0.0017952000000000, 0.0006605200000000 ] - [ 0.0000186000000000, -0.0005079600000000, 0.0005418100000000 ] - [ 0.0000255300000000, 0.0008085800000000, -0.0006109800000000 ] - [ -0.0000214700000000, 0.0003095000000000, -0.0005774400000000 ] - [ -0.0001358900000000, 0.0002206200000000, -0.0003309300000000 ] - [ -0.0004754900000000, 0.0002048900000000, -0.0003243600000000 ] - [ 0.0000373400000000, -0.0007040300000000, 0.0006817200000000 ] - [ -0.0001029000000000, -0.0015091800000000, 0.0004646400000000 ] - [ 0.0030064100000000, 0.0012387300000000, -0.0020815000000000 ] - [ 0.0003589100000000, 0.0008053900000000, -0.0001700800000000 ] - [ 0.0007786400000000, -0.0005003600000000, -0.0002756600000000 ] - [ 0.0005269800000000, -0.0002754600000000, -0.0003254900000000 ] - [ -0.0006908000000000, -0.0003684300000000, -0.0005545700000000 ] - [ -0.0006897300000000, -0.0004105000000000, -0.0000811600000000 ] - [ -0.0001376700000000, -0.0010580800000000, 0.0002694300000000 ] - [ -0.0000641900000000, -0.0010430100000000, 0.0005348600000000 ] - [ 0.0008497600000000, 0.0021598200000000, 0.0002828000000000 ] - [ -0.0001249400000000, 0.0000548000000000, -0.0004499900000000 ] - [ -0.0000406600000000, -0.0014213300000000, 0.0004588500000000 ] - [ 0.0001661800000000, -0.0007673200000000, 0.0003520200000000 ] - [ 0.0001171000000000, 0.0001241400000000, -0.0001635600000000 ] - [ -0.0009308900000000, 0.0017407200000000, -0.0011746800000000 ] - [ 0.0000862400000000, 0.0018932800000000, -0.0001841700000000 ] - [ -0.0006427800000000, -0.0000225400000000, -0.0001235900000000 ] - [ -0.0000344700000000, 0.0004576300000000, -0.0006471200000000 ] - [ -0.0001657500000000, 0.0006300300000000, -0.0005160200000000 ] - [ -0.0007674900000000, -0.0004229500000000, 0.0002222200000000 ] - [ -0.0002911800000000, 0.0002377700000000, 0.0004043800000000 ] - [ 0.0001724500000000, 0.0002094300000000, -0.0000642800000000 ] - [ 0.0003438500000000, 0.0001778900000000, -0.0005283200000000 ] - [ 0.0006759200000000, -0.0000229400000000, 0.0007166300000000 ] - [ 0.0005073200000000, 0.0015018300000000, 0.0000585200000000 ] - [ 0.0003364900000000, -0.0005999000000000, -0.0006676700000000 ] - [ 0.0001101400000000, 0.0000732200000000, -0.0003081100000000 ] - [ -0.0003307300000000, -0.0001427800000000, 0.0001611700000000 ] - [ -0.0001104600000000, -0.0003475400000000, -0.0008681200000000 ] - [ -0.0000345100000000, -0.0004120200000000, 0.0011467900000000 ] - [ 0.0002070100000000, 0.0002103600000000, -0.0000893900000000 ] - [ 0.0000854300000000, -0.0010043900000000, 0.0003674300000000 ] - [ -0.0000591900000000, -0.0004591000000000, -0.0000363100000000 ] - [ -0.0002975400000000, 0.0001700400000000, -0.0000562100000000 ] - [ 0.0000443800000000, 0.0001382700000000, -0.0003716600000000 ] - [ 0.0001399300000000, -0.0000641300000000, -0.0003421500000000 ] - [ 0.0002673000000000, 0.0000185400000000, -0.0009483100000000 ] - [ -0.0002202400000000, 0.0005100900000000, 0.0008981100000000 ] - [ 0.0000789300000000, -0.0001820100000000, 0.0001660500000000 ] - [ 0.0000469900000000, -0.0005561900000000, -0.0001308400000000 ] - [ 0.0002508200000000, -0.0001058100000000, 0.0006673700000000 ] - [ 0.0000474800000000, -0.0008461800000000, -0.0000662300000000 ] - [ 0.0000483700000000, -0.0004848700000000, -0.0000781000000000 ] - [ 0.0000977800000000, 0.0004719500000000, -0.0000662500000000 ] - [ 0.0002964900000000, 0.0002431800000000, 0.0004174800000000 ] - [ 0.0004113900000000, 0.0000076900000000, 0.0008365600000000 ] - [ -0.0008205400000000, -0.0002213000000000, -0.0006844500000000 ] - [ -0.0005238100000000, 0.0000872100000000, -0.0010203400000000 ] - [ -0.0001540800000000, -0.0000559100000000, -0.0004711200000000 ] - [ -0.0003116200000000, 0.0029140900000000, -0.0003781700000000 ] - [ -0.0001939100000000, 0.0028937700000000, 0.0005096400000000 ] - [ -0.0000435700000000, -0.0005075700000000, -0.0000659500000000 ] - [ -0.0000740900000000, -0.0008156800000000, -0.0000804000000000 ] - [ -0.0000936700000000, -0.0000279000000000, 0.0003912600000000 ] - [ 0.0001345700000000, 0.0002738700000000, 0.0004715300000000 ] - [ -0.0000595900000000, -0.0006247900000000, -0.0002492000000000 ] - [ 0.0000478200000000, -0.0007938800000000, 0.0004429400000000 ] - [ -0.0000145600000000, 0.0000460200000000, -0.0006335100000000 ] - [ 0.0000718500000000, 0.0002188500000000, 0.0000067300000000 ] - [ -0.0004392400000000, 0.0006617700000000, -0.0003818700000000 ] - [ -0.0001077200000000, 0.0001670600000000, 0.0003643400000000 ] - [ 0.0025638200000000, 0.0475884900000000, -0.0004679900000000 ] - [ 0.0000683800000000, 0.0006818300000000, 0.0000731600000000 ] - [ 0.0000959600000000, -0.0002131900000000, 0.0001274600000000 ] - [ -0.0005299800000000, -0.0004594500000000, 0.0009000400000000 ] - [ 0.0006229200000000, 0.0007065700000000, -0.0004756100000000 ] - [ 0.0011941500000000, 0.0008702000000000, 0.0018378000000000 ] - [ -0.0018024300000000, 0.0018220600000000, -0.0000603000000000 ] - [ -0.0005558000000000, 0.0003475100000000, 0.0009970200000000 ] - [ -0.0004919200000000, 0.0004424700000000, -0.0001886900000000 ] - [ -0.0008978300000000, 0.0003751200000000, -0.0012381200000000 ] - [ 0.0012134400000000, -0.0007384600000000, -0.0006993500000000 ] - [ -0.0002273800000000, -0.0004532600000000, -0.0005441200000000 ] - [ 0.0001994400000000, -0.0005335100000000, -0.0008710600000000 ] - [ -0.0005806500000000, -0.0008671000000000, -0.0001165600000000 ] - [ -0.0001251000000000, 0.0000373200000000, 0.0012306500000000 ] - [ 0.0001919500000000, 0.0004612700000000, -0.0001773500000000 ] - [ -0.0005071100000000, 0.0010275600000000, 0.0009218200000000 ] - [ 0.0001604400000000, -0.0002138300000000, 0.0004103800000000 ] - [ 0.0015433800000000, 0.0005399500000000, -0.0004070700000000 ] - [ 0.0003844400000000, 0.0004502600000000, -0.0007946600000000 ] - [ -0.0004560000000000, -0.0002846200000000, -0.0000382000000000 ] - [ -0.0001873100000000, -0.0004265200000000, -0.0005855200000000 ] - [ 0.0009552400000000, 0.0025372600000000, 0.0011309100000000 ] - [ -0.0001233800000000, 0.0000332900000000, 0.0000042600000000 ] - [ -0.0002098000000000, -0.0019348000000000, -0.0003747900000000 ] - [ 0.0000425900000000, -0.0007808900000000, -0.0004962000000000 ] - [ -0.0000683800000000, -0.0001040500000000, -0.0003852000000000 ] - [ -0.0001204500000000, -0.0001099400000000, 0.0000675400000000 ] - [ -0.0170655800000000, -0.1631337500000000, 0.0014007200000000 ] - [ -0.0002226200000000, -0.0008849600000000, 0.0000843200000000 ] - [ 0.0002254100000000, 0.0007172300000000, -0.0001428700000000 ] - [ 0.0002366000000000, 0.0009315500000000, -0.0000139600000000 ] - [ 0.0001373400000000, -0.0003534400000000, -0.0002342300000000 ] - [ 0.0006306400000000, -0.0003899900000000, -0.0005125300000000 ] - [ 0.0143557200000000, 0.1081062100000000, 0.0002571000000000 ] - [ 0.0001356400000000, -0.0000993900000000, 0.0000893100000000 ] - [ 0.0000286800000000, -0.0000399800000000, 0.0003697300000000 ] - [ -0.0001882100000000, 0.0009462000000000, 0.0001927700000000 ] - [ 0.0001686800000000, 0.0006536900000000, 0.0005513600000000 ] - [ -0.0000010500000000, 0.0002686000000000, 0.0000641000000000 ] - [ -0.0001049800000000, -0.0013179600000000, 0.0014326700000000 ] - [ -0.0001901800000000, -0.0013180300000000, -0.0012536600000000 ] - [ -0.0001857900000000, 0.0012027300000000, 0.0008875900000000 ] - [ 0.0000572300000000, 0.0009578700000000, -0.0003926000000000 ] - [ 0.0003841800000000, 0.0022341200000000, -0.0001284700000000 ] - [ -0.0001688700000000, 0.0005686000000000, 0.0004339600000000 ] - [ 0.0000414600000000, -0.0000162000000000, -0.0003011200000000 ] - [ 0.0003759300000000, -0.0002433800000000, 0.0001143600000000 ] - [ 0.0001713300000000, 0.0003029000000000, -0.0000428900000000 ] - [ 0.0001609800000000, 0.0000180100000000, -0.0001230400000000 ] - [ 0.0001487100000000, -0.0026999800000000, -0.0004589900000000 ] - [ 0.0002680100000000, -0.0026998500000000, 0.0006534100000000 ] - [ 0.0004185400000000, -0.0004735500000000, 0.0000424600000000 ] - [ 0.0003411800000000, 0.0001582300000000, -0.0010816100000000 ] - [ -0.0005582200000000, 0.0007816100000000, -0.0006650100000000 ] - [ -0.0000354700000000, 0.0005945300000000, 0.0015440000000000 ] - [ -0.0001811100000000, 0.0009609200000000, -0.0001467400000000 ] - [ -0.0002158900000000, 0.0006962700000000, -0.0000279800000000 ] - [ 0.0001100800000000, -0.0018014900000000, -0.0007613400000000 ] - [ 0.0001097700000000, -0.0007718900000000, -0.0001017300000000 ] - [ 0.0005356800000000, 0.0017416000000000, 0.0000384200000000 ] - [ 0.0001521500000000, 0.0010528200000000, 0.0008745400000000 ] - [ -0.0000973300000000, 0.0007286700000000, 0.0004095900000000 ] - [ -0.0005422200000000, 0.0019325200000000, 0.0006076200000000 ] - [ -0.0001390700000000, 0.0000380100000000, -0.0000521300000000 ] - [ -0.0001370800000000, 0.0002742000000000, -0.0001274300000000 ] - [ -0.0010230400000000, -0.0003344000000000, -0.0009840500000000 ] - [ -0.0000617700000000, 0.0001061900000000, -0.0003042300000000 ]- atom: 105 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0017454100000000, 0.0029742500000000, 0.0030005500000000 ] - [ 0.0005912300000000, 0.0003403200000000, -0.0001062700000000 ] - [ -0.0006133400000000, 0.0003405700000000, 0.0007088100000000 ] - [ -0.0022416700000000, 0.0027375700000000, -0.0021406400000000 ] - [ 0.0000005500000000, 0.0009163300000000, 0.0001455800000000 ] - [ -0.0001386800000000, 0.0010501000000000, 0.0006742700000000 ] - [ -0.0000395900000000, 0.0001135000000000, -0.0000670400000000 ] - [ 0.0025218200000000, -0.0002584500000000, -0.0024160600000000 ] - [ -0.0002073700000000, 0.0017966400000000, 0.0005176600000000 ] - [ -0.0000188900000000, 0.0005102700000000, 0.0006337100000000 ] - [ -0.0000251600000000, -0.0008097000000000, -0.0005661300000000 ] - [ 0.0000218800000000, -0.0003078900000000, -0.0005986500000000 ] - [ -0.0008780900000000, 0.0001430800000000, -0.0002966800000000 ] - [ -0.0005399800000000, 0.0001553400000000, -0.0003042600000000 ] - [ -0.0000371100000000, 0.0007062600000000, 0.0004971000000000 ] - [ 0.0001025500000000, 0.0015108700000000, 0.0007085200000000 ] - [ -0.0026038800000000, -0.0003144200000000, 0.0013538900000000 ] - [ 0.0000421900000000, 0.0001403400000000, -0.0005538200000000 ] - [ 0.0002362600000000, 0.0001421000000000, -0.0003528200000000 ] - [ 0.0004884000000000, -0.0000804000000000, -0.0003027400000000 ] - [ -0.0003231700000000, 0.0000117800000000, -0.0000726100000000 ] - [ -0.0003247400000000, 0.0000540900000000, -0.0005479400000000 ] - [ -0.0002648100000000, 0.0001116700000000, 0.0004575700000000 ] - [ -0.0003386100000000, 0.0000979000000000, 0.0001888800000000 ] - [ -0.0012686400000000, -0.0030951600000000, -0.0010168300000000 ] - [ -0.0002775700000000, -0.0009989400000000, -0.0002744400000000 ] - [ 0.0004450900000000, 0.0004767100000000, 0.0002663300000000 ] - [ 0.0002355000000000, -0.0001782700000000, 0.0003734600000000 ] - [ 0.0002849400000000, -0.0010673300000000, -0.0005631400000000 ] - [ 0.0013421300000000, -0.0026726400000000, 0.0004571400000000 ] - [ -0.0010328700000000, -0.0021129300000000, 0.0006877700000000 ] - [ -0.0003737200000000, -0.0003275500000000, 0.0007528100000000 ] - [ 0.0000342900000000, -0.0004571000000000, -0.0005308600000000 ] - [ 0.0001682700000000, -0.0006303500000000, -0.0006588400000000 ] - [ 0.0003617100000000, 0.0013736900000000, 0.0005026500000000 ] - [ -0.0001102200000000, 0.0007124600000000, 0.0003217300000000 ] - [ 0.0008409400000000, 0.0001523500000000, -0.0005647500000000 ] - [ 0.0006728800000000, 0.0001845800000000, -0.0000986500000000 ] - [ 0.0003405400000000, -0.0003275600000000, -0.0000890600000000 ] - [ 0.0004390300000000, -0.0017413600000000, 0.0006609200000000 ] - [ -0.0001660700000000, 0.0011029200000000, 0.0003028300000000 ] - [ 0.0000586600000000, 0.0004314400000000, -0.0000581800000000 ] - [ 0.0001602900000000, 0.0006459000000000, -0.0005237700000000 ] - [ -0.0000581300000000, 0.0008519300000000, 0.0005025900000000 ] - [ -0.0001595600000000, 0.0006300000000000, -0.0003127500000000 ] - [ -0.0004014900000000, 0.0000102400000000, 0.0009170800000000 ] - [ -0.0002554200000000, 0.0005053100000000, -0.0007338500000000 ] - [ -0.0001097100000000, -0.0000419500000000, -0.0003294500000000 ] - [ 0.0004952900000000, 0.0000483700000000, -0.0007770600000000 ] - [ 0.0001520300000000, 0.0000807400000000, -0.0004596500000000 ] - [ 0.0000547200000000, -0.0001501900000000, -0.0004906800000000 ] - [ -0.0000712300000000, -0.0002343400000000, 0.0001163900000000 ] - [ 0.0003917000000000, -0.0010075300000000, -0.0005331500000000 ] - [ 0.0000904300000000, -0.0003161000000000, 0.0002037100000000 ] - [ 0.0001477200000000, 0.0003415800000000, 0.0009634300000000 ] - [ -0.0000562400000000, -0.0001107500000000, 0.0001609900000000 ] - [ -0.0000477200000000, 0.0008503900000000, -0.0000802900000000 ] - [ -0.0000482800000000, 0.0004865600000000, -0.0000687100000000 ] - [ 0.0000713400000000, 0.0000320900000000, 0.0004328400000000 ] - [ -0.0001278700000000, 0.0002557700000000, -0.0000464900000000 ] - [ -0.0002127700000000, 0.0002113500000000, -0.0000029600000000 ] - [ 0.0010083800000000, 0.0004412100000000, 0.0015044000000000 ] - [ 0.0003290100000000, -0.0003012800000000, 0.0001873800000000 ] - [ -0.0000409200000000, -0.0001602700000000, -0.0003584200000000 ] - [ 0.0003124000000000, -0.0029266400000000, 0.0005168400000000 ] - [ 0.0001943900000000, -0.0029079600000000, -0.0003551300000000 ] - [ 0.0000435200000000, 0.0005093200000000, -0.0000805900000000 ] - [ 0.0000744400000000, 0.0008201700000000, -0.0000664800000000 ] - [ -0.0000756800000000, -0.0004742700000000, -0.0000269100000000 ] - [ -0.0003036600000000, -0.0007679400000000, -0.0000981500000000 ] - [ 0.0002293900000000, 0.0001249800000000, -0.0001148900000000 ] - [ 0.0001210300000000, 0.0002946200000000, -0.0008110700000000 ] - [ -0.0001815700000000, 0.0001726400000000, -0.0001982400000000 ] - [ -0.0002678200000000, 0.0000000900000000, -0.0008387000000000 ] - [ 0.0002716600000000, -0.0001613200000000, 0.0007521800000000 ] - [ -0.0000612400000000, 0.0003369100000000, 0.0000021700000000 ] - [ -0.0035850600000000, -0.0549711300000000, 0.0006685800000000 ] - [ -0.0000686300000000, -0.0006818700000000, 0.0000735600000000 ] - [ -0.0002931600000000, -0.0000024300000000, 0.0007047000000000 ] - [ 0.0003378300000000, 0.0002449900000000, -0.0000745300000000 ] - [ -0.0000089000000000, 0.0000235100000000, 0.0017232500000000 ] - [ -0.0005756800000000, -0.0001483100000000, -0.0005763500000000 ] - [ 0.0011784600000000, -0.0010922300000000, 0.0013103800000000 ] - [ -0.0000588200000000, 0.0003799100000000, 0.0002612000000000 ] - [ -0.0001223000000000, 0.0002867000000000, -0.0010668900000000 ] - [ 0.0002871500000000, 0.0003584100000000, -0.0000188000000000 ] - [ -0.0018282200000000, 0.0000030800000000, -0.0005527600000000 ] - [ -0.0003883000000000, -0.0002715800000000, -0.0007152800000000 ] - [ 0.0004176800000000, -0.0001914300000000, -0.0003811100000000 ] - [ 0.0011897600000000, 0.0001356700000000, -0.0011413000000000 ] - [ -0.0004891300000000, -0.0007633400000000, 0.0000213700000000 ] - [ -0.0008080000000000, -0.0011870100000000, 0.0014382800000000 ] - [ 0.0011268600000000, -0.0017542800000000, 0.0003315400000000 ] - [ 0.0004538500000000, -0.0005088900000000, 0.0008471400000000 ] - [ -0.0009353700000000, 0.0001903400000000, -0.0008500300000000 ] - [ 0.0002290800000000, 0.0002788300000000, -0.0004611400000000 ] - [ 0.0003583100000000, -0.0001525900000000, -0.0005181700000000 ] - [ 0.0000899500000000, -0.0000120300000000, 0.0000283000000000 ] - [ -0.0008501300000000, -0.0029620900000000, -0.0005656200000000 ] - [ 0.0002195200000000, -0.0004752800000000, 0.0005513900000000 ] - [ 0.0003072800000000, 0.0010895200000000, -0.0004656500000000 ] - [ 0.0000430900000000, -0.0000613600000000, -0.0003348700000000 ] - [ 0.0001704300000000, 0.0005441700000000, -0.0001693500000000 ] - [ 0.0002162400000000, 0.0005529200000000, -0.0006244900000000 ] - [ 0.0181224700000000, 0.1719269200000000, -0.0012371100000000 ] - [ -0.0001352200000000, 0.0001724400000000, 0.0000880300000000 ] - [ 0.0001326800000000, -0.0000029200000000, -0.0000293800000000 ] - [ 0.0001215400000000, -0.0002163800000000, -0.0001578500000000 ] - [ -0.0000408600000000, -0.0000851500000000, -0.0003229600000000 ] - [ -0.0005361600000000, -0.0000468100000000, -0.0000428700000000 ] - [ -0.0143858600000000, -0.1100238900000000, -0.0000891100000000 ] - [ 0.0002217100000000, 0.0008178300000000, 0.0000828100000000 ] - [ 0.0000574100000000, -0.0008015000000000, 0.0004614400000000 ] - [ 0.0002769600000000, -0.0017895100000000, 0.0006395200000000 ] - [ -0.0002570200000000, -0.0014978900000000, 0.0002768100000000 ] - [ -0.0000851500000000, -0.0011106900000000, 0.0007691500000000 ] - [ -0.0002523000000000, 0.0020476800000000, -0.0012591700000000 ] - [ -0.0001674200000000, 0.0020460300000000, 0.0014236900000000 ] - [ 0.0002852900000000, -0.0007596000000000, -0.0003340000000000 ] - [ 0.0000399300000000, -0.0005142900000000, 0.0009552300000000 ] - [ -0.0004851100000000, -0.0017983700000000, 0.0006907000000000 ] - [ 0.0000725400000000, -0.0001238300000000, 0.0001226300000000 ] - [ -0.0001376700000000, 0.0004590900000000, -0.0002554700000000 ] - [ -0.0004781900000000, 0.0006835500000000, -0.0006698800000000 ] - [ 0.0001866500000000, -0.0010159500000000, -0.0001289900000000 ] - [ 0.0001975000000000, -0.0007322400000000, -0.0000484600000000 ] - [ 0.0002067800000000, 0.0019875100000000, 0.0006494800000000 ] - [ 0.0000924000000000, 0.0019871800000000, -0.0004981700000000 ] - [ -0.0003321400000000, 0.0013291300000000, -0.0008752500000000 ] - [ -0.0002559000000000, 0.0006893300000000, 0.0002502300000000 ] - [ 0.0004579600000000, -0.0012226100000000, 0.0012189400000000 ] - [ -0.0000603600000000, -0.0010338500000000, -0.0009792500000000 ] - [ -0.0001758600000000, -0.0002466400000000, -0.0000261200000000 ] - [ -0.0001416500000000, 0.0000193600000000, -0.0001445300000000 ] - [ -0.0001997100000000, 0.0009571600000000, -0.0000667000000000 ] - [ -0.0001994800000000, -0.0000714000000000, -0.0007408800000000 ] - [ -0.0004466900000000, -0.0008934400000000, 0.0007910900000000 ] - [ -0.0000656100000000, -0.0002085400000000, -0.0000417700000000 ] - [ 0.0000113700000000, 0.0001157900000000, 0.0004212800000000 ] - [ 0.0004537700000000, -0.0010862500000000, 0.0002230600000000 ] - [ -0.0002186100000000, -0.0007525800000000, -0.0001205300000000 ] - [ -0.0002206100000000, -0.0009868000000000, -0.0000444000000000 ] - [ 0.0009325200000000, 0.0011922600000000, 0.0001494900000000 ] - [ -0.0000242100000000, 0.0007409900000000, -0.0005284200000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003784700000000, -0.0002294100000000, 0.0005487700000000 ] - [ 0.0005828900000000, 0.0003576300000000, 0.0000392200000000 ] - [ -0.0004691700000000, -0.0000016900000000, 0.0000138800000000 ] - [ -0.0005670700000000, 0.0006311200000000, 0.0006108000000000 ] - [ 0.0000974200000000, 0.0006266200000000, 0.0003232000000000 ] - [ 0.0003918000000000, 0.0002504700000000, 0.0002492100000000 ] - [ -0.0004003600000000, 0.0002916300000000, -0.0007678400000000 ] - [ 0.0006435700000000, 0.0013108400000000, -0.0001959100000000 ] - [ -0.0000861900000000, 0.0002168900000000, 0.0009145400000000 ] - [ -0.0000076000000000, -0.0000762400000000, 0.0003498400000000 ] - [ -0.0000880900000000, -0.0000416700000000, -0.0001108500000000 ] - [ -0.0000255800000000, 0.0000294500000000, -0.0008834600000000 ] - [ -0.0005243700000000, 0.0001919700000000, 0.0001681700000000 ] - [ -0.0005044100000000, 0.0001831900000000, -0.0006095700000000 ] - [ -0.0000279200000000, 0.0001499200000000, 0.0003988200000000 ] - [ -0.0000666800000000, -0.0002867100000000, 0.0006945100000000 ] - [ 0.0012359500000000, -0.0006086700000000, 0.0000333500000000 ] - [ 0.0000371100000000, 0.0007133900000000, -0.0008283300000000 ] - [ 0.0005314300000000, -0.0001511000000000, -0.0000697900000000 ] - [ 0.0005024600000000, -0.0001750000000000, -0.0005019800000000 ] - [ -0.0005296100000000, -0.0002714700000000, -0.0003243600000000 ] - [ -0.0004724700000000, -0.0001047300000000, -0.0003484800000000 ] - [ -0.0001392700000000, -0.0004177100000000, 0.0003238600000000 ] - [ -0.0002367700000000, -0.0004936600000000, 0.0003638400000000 ] - [ -0.0010895300000000, -0.0003837000000000, 0.0009887000000000 ] - [ 0.0001089000000000, -0.0004850300000000, -0.0009518800000000 ] - [ 0.0002088100000000, -0.0005112200000000, 0.0005584400000000 ] - [ 0.0002066200000000, -0.0004668300000000, 0.0001969800000000 ] - [ 0.0005469200000000, -0.0005221300000000, -0.0010226400000000 ] - [ 0.0005792000000000, -0.0005882000000000, 0.0017289500000000 ] - [ -0.0013027400000000, -0.0014437500000000, 0.0033804500000000 ] - [ -0.0006658700000000, -0.0004947900000000, -0.0004028800000000 ] - [ -0.0000111800000000, -0.0000930000000000, -0.0007574300000000 ] - [ -0.0001644500000000, 0.0001547800000000, -0.0006035300000000 ] - [ -0.0001349700000000, 0.0005361200000000, 0.0007902500000000 ] - [ -0.0001923900000000, 0.0004559400000000, 0.0000899300000000 ] - [ 0.0006816700000000, 0.0002988400000000, -0.0003831500000000 ] - [ 0.0003116000000000, -0.0000425400000000, -0.0004538300000000 ] - [ 0.0003645200000000, 0.0001207100000000, -0.0003739300000000 ] - [ -0.0002243100000000, 0.0005834700000000, 0.0028087400000000 ] - [ 0.0001429000000000, 0.0004727200000000, 0.0005879500000000 ] - [ 0.0000807100000000, 0.0001085100000000, -0.0004739100000000 ] - [ 0.0000457000000000, 0.0004350600000000, -0.0003568800000000 ] - [ -0.0001255500000000, 0.0000280200000000, -0.0005533200000000 ] - [ -0.0004662400000000, 0.0003171000000000, 0.0006713600000000 ] - [ 0.0001550800000000, 0.0001573700000000, 0.0000056800000000 ] - [ -0.0000688700000000, -0.0003344300000000, 0.0000621200000000 ] - [ -0.0000905500000000, -0.0001668800000000, -0.0003696600000000 ] - [ 0.0000049800000000, 0.0001905500000000, -0.0001315000000000 ] - [ 0.0001715900000000, 0.0000549200000000, -0.0006162000000000 ] - [ -0.0000308400000000, -0.0000200800000000, -0.0005314500000000 ] - [ 0.0002148600000000, -0.0000744900000000, -0.0007056400000000 ] - [ 0.0004428500000000, 0.0000468800000000, 0.0005929800000000 ] - [ 0.0000271800000000, -0.0005954900000000, -0.0003012200000000 ] - [ 0.0001518800000000, -0.0001200200000000, 0.0005199100000000 ] - [ 0.0000254000000000, -0.0001145600000000, 0.0002918600000000 ] - [ 0.0000019400000000, 0.0000658600000000, -0.0000413800000000 ] - [ 0.0000119500000000, -0.0000680100000000, -0.0001039600000000 ] - [ 0.0001079600000000, 0.0003088500000000, 0.0000175400000000 ] - [ 0.0000028000000000, 0.0003801500000000, 0.0001846200000000 ] - [ -0.0001354100000000, 0.0002255400000000, -0.0000094600000000 ] - [ 0.0001634900000000, -0.0002864200000000, 0.0008811200000000 ] - [ 0.0000579400000000, -0.0003314800000000, 0.0003964600000000 ] - [ -0.0002270800000000, -0.0000219100000000, -0.0007563700000000 ] - [ 0.0001231600000000, -0.0017709300000000, -0.0007803300000000 ] - [ -0.0000973700000000, 0.0017778200000000, -0.0007611400000000 ] - [ 0.0000070300000000, 0.0000571000000000, -0.0001026300000000 ] - [ 0.0000045400000000, -0.0000708400000000, -0.0000437000000000 ] - [ -0.0001281600000000, -0.0004220900000000, -0.0001366200000000 ] - [ 0.0001388500000000, -0.0000962000000000, 0.0004179000000000 ] - [ 0.0000754800000000, -0.0002492600000000, -0.0001801500000000 ] - [ 0.0001000800000000, -0.0002431600000000, -0.0002306100000000 ] - [ -0.0000389900000000, 0.0000656700000000, -0.0004446100000000 ] - [ -0.0001662600000000, 0.0001222100000000, -0.0004928900000000 ] - [ -0.0001543100000000, -0.0000609900000000, 0.0005571900000000 ] - [ -0.0000584200000000, 0.0004185700000000, -0.0000533200000000 ] - [ 0.0002186600000000, -0.0000352600000000, 0.0253712600000000 ] - [ -0.0000021700000000, 0.0000015700000000, -0.0001531000000000 ] - [ -0.0000472200000000, -0.0001491900000000, 0.0002713700000000 ] - [ -0.0001709500000000, -0.0000576300000000, 0.0005902000000000 ] - [ 0.0001543100000000, 0.0000639400000000, 0.0013103000000000 ] - [ 0.0005158800000000, 0.0011962500000000, 0.0006625800000000 ] - [ 0.0000795500000000, -0.0002525800000000, -0.0004233600000000 ] - [ -0.0004514400000000, 0.0004421200000000, 0.0011936400000000 ] - [ -0.0004164800000000, 0.0004214600000000, -0.0004305800000000 ] - [ -0.0001684500000000, 0.0002093800000000, -0.0006280100000000 ] - [ -0.0008652100000000, -0.0004185200000000, -0.0017930200000000 ] - [ -0.0001840600000000, -0.0002030300000000, 0.0000042700000000 ] - [ 0.0005594200000000, -0.0004711200000000, -0.0001998600000000 ] - [ -0.0002734800000000, -0.0004269200000000, -0.0005055200000000 ] - [ -0.0002939200000000, -0.0002711900000000, 0.0007484500000000 ] - [ -0.0003044000000000, -0.0005377000000000, 0.0005542100000000 ] - [ 0.0002627700000000, -0.0001974500000000, 0.0002784200000000 ] - [ 0.0003455200000000, -0.0004568700000000, 0.0009021000000000 ] - [ 0.0003909600000000, 0.0005135200000000, -0.0011148000000000 ] - [ 0.0002447600000000, 0.0003076100000000, -0.0002936200000000 ] - [ -0.0002284900000000, -0.0001192600000000, -0.0003686100000000 ] - [ 0.0000194000000000, -0.0003035000000000, -0.0001244600000000 ] - [ 0.0002711300000000, 0.0000992500000000, -0.0009179800000000 ] - [ 0.0001281400000000, -0.0002912600000000, 0.0008318600000000 ] - [ -0.0004393300000000, -0.0004930500000000, -0.0013393600000000 ] - [ 0.0000809900000000, -0.0003548300000000, 0.0000600500000000 ] - [ 0.0005744100000000, 0.0000325500000000, -0.0003322700000000 ] - [ -0.0000557100000000, 0.0002033000000000, 0.0000369500000000 ] - [ -0.0003954300000000, 0.0003877400000000, -0.0232483500000000 ] - [ -0.0001699000000000, -0.0003605400000000, 0.0006205500000000 ] - [ 0.0001699100000000, 0.0003010300000000, 0.0000223400000000 ] - [ 0.0001676900000000, 0.0004346200000000, -0.0001980000000000 ] - [ 0.0000579400000000, -0.0001575200000000, -0.0000325200000000 ] - [ -0.0000055100000000, -0.0003408100000000, -0.0005797700000000 ] - [ 0.0002091100000000, 0.0005576800000000, -0.0130691800000000 ] - [ 0.0001579500000000, 0.0003511500000000, 0.0004429700000000 ] - [ 0.0000247200000000, -0.0004544400000000, 0.0006411400000000 ] - [ 0.0000822000000000, -0.0003777200000000, 0.0001514700000000 ] - [ -0.0000006100000000, -0.0004541200000000, 0.0003417800000000 ] - [ -0.0000682800000000, -0.0003874100000000, 0.0005272100000000 ] - [ -0.0002537500000000, 0.0016887800000000, 0.0006148300000000 ] - [ -0.0001377000000000, -0.0009981500000000, 0.0006101900000000 ] - [ 0.0000265900000000, 0.0002614000000000, 0.0002296900000000 ] - [ 0.0001070100000000, 0.0001924400000000, 0.0003855300000000 ] - [ -0.0000298800000000, 0.0002153400000000, -0.0000258500000000 ] - [ -0.0000485600000000, 0.0002386300000000, 0.0005366900000000 ] - [ -0.0000504000000000, 0.0001673700000000, 0.0001056700000000 ] - [ 0.0003846800000000, 0.0005318700000000, -0.0010358500000000 ] - [ 0.0001667900000000, -0.0003984500000000, -0.0001674600000000 ] - [ 0.0001758900000000, -0.0003233000000000, -0.0000125600000000 ] - [ 0.0003310300000000, 0.0002115400000000, 0.0024405500000000 ] - [ -0.0000105000000000, -0.0009210000000000, 0.0024695800000000 ] - [ 0.0004000300000000, 0.0010240900000000, -0.0004540100000000 ] - [ -0.0001038700000000, 0.0002419500000000, -0.0001520500000000 ] - [ 0.0004509300000000, -0.0007670600000000, 0.0003699000000000 ] - [ -0.0001307700000000, 0.0002140800000000, 0.0009947200000000 ] - [ -0.0001936300000000, 0.0002986200000000, -0.0001982600000000 ] - [ -0.0001913200000000, 0.0004169200000000, 0.0000302200000000 ] - [ -0.0007658800000000, -0.0005003300000000, -0.0004336500000000 ] - [ 0.0003731300000000, -0.0003385200000000, 0.0005364400000000 ] - [ -0.0002883800000000, -0.0002378300000000, 0.0004713800000000 ] - [ 0.0001210400000000, 0.0006768500000000, 0.0007376600000000 ] - [ -0.0000051200000000, 0.0004207600000000, 0.0007336100000000 ] - [ -0.0002616100000000, 0.0007004000000000, -0.0002808600000000 ] - [ -0.0001943500000000, -0.0003917900000000, -0.0000123300000000 ] - [ -0.0001841100000000, -0.0003141300000000, -0.0001517700000000 ] - [ 0.0002749800000000, -0.0001285300000000, -0.0010825000000000 ] - [ -0.0000853400000000, 0.0004673600000000, -0.0000645800000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0006285700000000, 0.0005695300000000, 0.0000589800000000 ] - [ 0.0004321500000000, 0.0000004200000000, 0.0005921000000000 ] - [ -0.0005455400000000, 0.0003599100000000, 0.0006130100000000 ] - [ -0.0004356100000000, -0.0002887000000000, 0.0000374100000000 ] - [ 0.0003047400000000, 0.0003189500000000, 0.0004021200000000 ] - [ 0.0000106700000000, 0.0006946000000000, 0.0004755100000000 ] - [ -0.0000002500000000, 0.0006597900000000, 0.0000423700000000 ] - [ -0.0010581400000000, -0.0003549900000000, -0.0005114100000000 ] - [ 0.0000871500000000, -0.0002259700000000, 0.0002609200000000 ] - [ 0.0000078800000000, 0.0000732100000000, 0.0008276100000000 ] - [ 0.0000877500000000, 0.0000455800000000, -0.0010655000000000 ] - [ 0.0000252100000000, -0.0000275400000000, -0.0002918200000000 ] - [ -0.0004900400000000, 0.0001646600000000, -0.0007958800000000 ] - [ -0.0005104400000000, 0.0001732500000000, -0.0000179000000000 ] - [ 0.0000283000000000, -0.0001541000000000, 0.0007777400000000 ] - [ 0.0000662400000000, 0.0002792000000000, 0.0004831500000000 ] - [ -0.0008214500000000, 0.0015656000000000, -0.0007730100000000 ] - [ 0.0003638300000000, 0.0002379600000000, 0.0001044500000000 ] - [ 0.0004850900000000, -0.0002073700000000, -0.0005580300000000 ] - [ 0.0005126000000000, -0.0001823500000000, -0.0001258600000000 ] - [ -0.0004869700000000, -0.0000862300000000, -0.0003051900000000 ] - [ -0.0005437000000000, -0.0002535200000000, -0.0002772100000000 ] - [ -0.0002615000000000, -0.0005333800000000, 0.0004004600000000 ] - [ -0.0001634800000000, -0.0004575400000000, 0.0003633500000000 ] - [ 0.0006531700000000, -0.0005551300000000, -0.0017392100000000 ] - [ -0.0005073400000000, -0.0004614000000000, 0.0002266200000000 ] - [ 0.0001904300000000, -0.0004419800000000, 0.0001674700000000 ] - [ 0.0001944400000000, -0.0004830000000000, 0.0005284900000000 ] - [ -0.0001485700000000, -0.0004241600000000, 0.0003007400000000 ] - [ -0.0000997100000000, -0.0003503500000000, -0.0023979000000000 ] - [ 0.0003322900000000, 0.0011840200000000, -0.0028119100000000 ] - [ -0.0003505800000000, 0.0001348700000000, 0.0010291600000000 ] - [ 0.0000108600000000, 0.0000953100000000, -0.0004189000000000 ] - [ 0.0001622200000000, -0.0001512100000000, -0.0005711600000000 ] - [ -0.0002682800000000, 0.0004077100000000, -0.0000655300000000 ] - [ -0.0002096700000000, 0.0004904600000000, 0.0006359500000000 ] - [ 0.0003316400000000, 0.0000576300000000, -0.0002442600000000 ] - [ 0.0007017700000000, 0.0003982300000000, -0.0001747300000000 ] - [ 0.0006524800000000, -0.0004805400000000, 0.0010056600000000 ] - [ 0.0012003300000000, -0.0008703600000000, -0.0021395800000000 ] - [ 0.0000266800000000, 0.0000222400000000, -0.0009573800000000 ] - [ 0.0000881200000000, 0.0003876300000000, 0.0001042500000000 ] - [ -0.0002152700000000, 0.0000603500000000, -0.0000108300000000 ] - [ -0.0000434000000000, 0.0004672700000000, 0.0001822000000000 ] - [ 0.0002693400000000, -0.0001028500000000, 0.0001630800000000 ] - [ -0.0003518300000000, 0.0000587700000000, 0.0008265800000000 ] - [ -0.0000986700000000, -0.0001670500000000, -0.0004287500000000 ] - [ -0.0000781000000000, -0.0003321900000000, 0.0000016300000000 ] - [ 0.0001895900000000, 0.0000265700000000, -0.0006977800000000 ] - [ 0.0000261900000000, 0.0001615400000000, -0.0002162800000000 ] - [ 0.0002283700000000, -0.0001971400000000, -0.0003004000000000 ] - [ -0.0000169800000000, -0.0001421500000000, -0.0001276500000000 ] - [ -0.0002752200000000, -0.0005429400000000, -0.0002224300000000 ] - [ 0.0001414700000000, 0.0000964400000000, 0.0006704200000000 ] - [ 0.0000456800000000, -0.0000991700000000, 0.0003097600000000 ] - [ 0.0001738300000000, -0.0001015200000000, 0.0005443700000000 ] - [ -0.0000020500000000, -0.0000678400000000, -0.0001047800000000 ] - [ -0.0000114500000000, 0.0000630100000000, -0.0000420200000000 ] - [ 0.0000606900000000, 0.0001909100000000, 0.0003507000000000 ] - [ 0.0001669400000000, 0.0001180200000000, 0.0001869900000000 ] - [ 0.0003350900000000, -0.0000106900000000, 0.0008458800000000 ] - [ 0.0000329600000000, 0.0005008200000000, -0.0000480500000000 ] - [ -0.0002562800000000, 0.0001146700000000, -0.0012286900000000 ] - [ 0.0000297500000000, -0.0001953100000000, -0.0000754400000000 ] - [ -0.0001252700000000, 0.0018015600000000, 0.0009341300000000 ] - [ 0.0000963400000000, -0.0017549700000000, 0.0009023300000000 ] - [ -0.0000078300000000, -0.0000642500000000, -0.0000435200000000 ] - [ -0.0000045200000000, 0.0000701500000000, -0.0001023100000000 ] - [ -0.0000405000000000, -0.0000763100000000, 0.0005068400000000 ] - [ -0.0003066200000000, -0.0003985300000000, -0.0000444100000000 ] - [ 0.0000922400000000, -0.0002492900000000, -0.0001912300000000 ] - [ 0.0000682400000000, -0.0002580400000000, -0.0001338200000000 ] - [ -0.0001590800000000, 0.0001502700000000, -0.0003899800000000 ] - [ -0.0000309300000000, 0.0000947800000000, -0.0003370900000000 ] - [ -0.0000169200000000, 0.0005622800000000, -0.0001919200000000 ] - [ -0.0001103300000000, 0.0000792700000000, 0.0004241200000000 ] - [ -0.0001880600000000, 0.0002845300000000, -0.0252331000000000 ] - [ 0.0000024300000000, 0.0000012900000000, 0.0003005600000000 ] - [ -0.0001489500000000, -0.0000679900000000, 0.0005600100000000 ] - [ -0.0000314200000000, -0.0001601800000000, 0.0002490000000000 ] - [ 0.0004526900000000, 0.0006775100000000, -0.0000562000000000 ] - [ 0.0000924100000000, -0.0004528400000000, 0.0005979100000000 ] - [ -0.0006893000000000, 0.0009930900000000, 0.0016812000000000 ] - [ -0.0001567800000000, 0.0002975900000000, 0.0000662100000000 ] - [ -0.0001912100000000, 0.0003138200000000, -0.0008234500000000 ] - [ -0.0004415400000000, 0.0005270700000000, -0.0006334500000000 ] - [ 0.0002604400000000, -0.0003216300000000, 0.0005359700000000 ] - [ -0.0004238800000000, -0.0005310600000000, -0.0012617500000000 ] - [ 0.0000484200000000, -0.0002629300000000, -0.0010579200000000 ] - [ 0.0008773800000000, -0.0003130900000000, -0.0007522800000000 ] - [ -0.0003118700000000, -0.0004670500000000, 0.0005165000000000 ] - [ -0.0002975200000000, -0.0001979700000000, 0.0006968900000000 ] - [ 0.0003374400000000, -0.0005345500000000, 0.0009839300000000 ] - [ 0.0002598700000000, -0.0002813300000000, 0.0003548200000000 ] - [ 0.0002254900000000, 0.0002228400000000, -0.0001410800000000 ] - [ 0.0003625300000000, 0.0004289600000000, -0.0009640600000000 ] - [ 0.0001288700000000, -0.0003273700000000, -0.0001880300000000 ] - [ -0.0001186900000000, -0.0001443500000000, -0.0004364500000000 ] - [ -0.0001708000000000, -0.0005378900000000, 0.0014802300000000 ] - [ -0.0000299500000000, -0.0001527400000000, -0.0002727200000000 ] - [ 0.0005279000000000, -0.0003546400000000, 0.0005059500000000 ] - [ 0.0000040200000000, -0.0004881200000000, -0.0008922200000000 ] - [ -0.0004790600000000, 0.0004124900000000, -0.0002255400000000 ] - [ 0.0001537700000000, 0.0002415700000000, -0.0005949400000000 ] - [ -0.0001269600000000, -0.0022449600000000, 0.0233295400000000 ] - [ -0.0001903800000000, -0.0003577300000000, -0.0004446800000000 ] - [ 0.0001901000000000, 0.0004149400000000, -0.0001940300000000 ] - [ 0.0001932700000000, 0.0002880300000000, 0.0000259600000000 ] - [ 0.0000408600000000, -0.0002896200000000, -0.0005254500000000 ] - [ 0.0001073000000000, -0.0001067300000000, 0.0000193200000000 ] - [ 0.0002374800000000, 0.0009006500000000, 0.0132434400000000 ] - [ 0.0002005700000000, 0.0003593400000000, -0.0002695600000000 ] - [ 0.0000611200000000, -0.0003845300000000, 0.0001922300000000 ] - [ 0.0000017800000000, -0.0004556700000000, 0.0006801500000000 ] - [ -0.0000834200000000, -0.0003804500000000, 0.0004928100000000 ] - [ -0.0000172400000000, -0.0004496100000000, 0.0003017600000000 ] - [ -0.0001059400000000, -0.0009905900000000, -0.0004375700000000 ] - [ -0.0002221400000000, 0.0016932600000000, -0.0004422400000000 ] - [ 0.0000702300000000, 0.0001895600000000, 0.0003354500000000 ] - [ -0.0000086400000000, 0.0002566700000000, 0.0001690800000000 ] - [ -0.0000658100000000, 0.0002428900000000, 0.0005829300000000 ] - [ -0.0000513300000000, 0.0002087500000000, 0.0000252600000000 ] - [ -0.0000463500000000, 0.0002774600000000, -0.0006630000000000 ] - [ -0.0004779600000000, -0.0000863900000000, 0.0004757200000000 ] - [ 0.0001928100000000, -0.0003128600000000, -0.0000033400000000 ] - [ 0.0001845400000000, -0.0003945600000000, -0.0001593600000000 ] - [ 0.0000245400000000, -0.0009392300000000, -0.0022964500000000 ] - [ 0.0003684700000000, 0.0001882400000000, -0.0022673300000000 ] - [ -0.0003123300000000, -0.0001892500000000, -0.0003739200000000 ] - [ 0.0001907300000000, 0.0005963800000000, -0.0006836600000000 ] - [ -0.0005526500000000, 0.0003260900000000, 0.0001885700000000 ] - [ 0.0000317300000000, -0.0006565500000000, -0.0004315800000000 ] - [ -0.0001649100000000, 0.0004201500000000, 0.0000258300000000 ] - [ -0.0001676900000000, 0.0003015100000000, -0.0002023600000000 ] - [ 0.0006830600000000, -0.0003459400000000, -0.0003982300000000 ] - [ -0.0004571300000000, -0.0005042900000000, -0.0013660000000000 ] - [ 0.0003767800000000, 0.0010852900000000, 0.0003603100000000 ] - [ -0.0000345700000000, 0.0001669300000000, 0.0000965400000000 ] - [ -0.0000811400000000, 0.0004217800000000, 0.0000994500000000 ] - [ 0.0001738800000000, 0.0001468500000000, 0.0011123900000000 ] - [ -0.0001649100000000, -0.0003243200000000, -0.0001592100000000 ] - [ -0.0001744000000000, -0.0003980200000000, -0.0000208100000000 ] - [ -0.0003666200000000, 0.0009633000000000, 0.0002460500000000 ] - [ -0.0000001300000000, 0.0003708000000000, -0.0007668000000000 ]