# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8c84d915-3794-4c5b-9bd1-3691c0fe43cc/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 SrSn(PO4)2 / C2/c (15) / materials id 862718](https://mdr.nims.go.jp/datasets/e352d2bc-e619-4923-8ff9-1685a9fd334a) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.377681275000000, -2.621396080000000, -0.067231465000000 ] # a - [ 8.377681275000000, 2.621396080000000, -0.067231465000000 ] # b - [ -3.533261540000000, 0.000000000000000, 7.327227570000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.173271370000000, 0.826728630000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.826728630000000, 0.173271370000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sn # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: P # 5 coordinates: [ 0.878475970000000, 0.403889370000000, 0.256944500000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.596110630000000, 0.121524030000000, 0.243055500000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.121524030000000, 0.596110630000000, 0.743055500000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.403889370000000, 0.878475970000000, 0.756944500000000 ] mass: 30.973762 - symbol: O # 9 coordinates: [ 0.949185720000000, 0.494237940000000, 0.214505560000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.505762060000000, 0.050814280000000, 0.285494440000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.050814280000000, 0.505762060000000, 0.785494440000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.494237940000000, 0.949185720000000, 0.714505560000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.832890390000000, 0.268272810000000, 0.098539960000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.731727190000000, 0.167109610000000, 0.401460040000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.167109610000000, 0.731727190000000, 0.901460040000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.268272810000000, 0.832890390000000, 0.598539960000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.617081080000000, 0.662801640000000, 0.351790790000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.337198360000000, 0.382918920000000, 0.148209210000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.382918920000000, 0.337198360000000, 0.648209210000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.662801640000000, 0.617081080000000, 0.851790790000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.115347220000000, 0.200775880000000, 0.399433330000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.799224120000000, 0.884652780000000, 0.100566670000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.884652780000000, 0.799224120000000, 0.600566670000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.200775880000000, 0.115347220000000, 0.899433330000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.059914239250098, -0.190738058935375, 0.028891238223235 ] # a* - [ 0.059914239250098, 0.190738058935375, 0.028891238223235 ] # b* - [ 0.001099494192220, 0.000000000000000, 0.137007454859604 ] # c*unit_cell: lattice: - [ 16.755362550000001, 0.000000000000000, -0.134462930000000 ] # a - [ 0.000000000000000, 5.242792160000000, 0.000000000000000 ] # b - [ -3.533261540000000, 0.000000000000000, 7.327227570000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.826728630000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.173271370000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.326728630000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.673271370000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sn # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 6 - symbol: P # 9 coordinates: [ 0.641182670000000, 0.762706700000000, 0.256944500000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.858817330000000, 0.262706700000000, 0.243055500000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.858817330000000, 0.737293300000000, 0.743055500000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.641182670000000, 0.237293300000000, 0.756944500000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.141182670000000, 0.262706700000000, 0.256944500000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 14 coordinates: [ 0.358817330000000, 0.762706700000000, 0.243055500000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 15 coordinates: [ 0.358817330000000, 0.237293300000000, 0.743055500000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 16 coordinates: [ 0.141182670000000, 0.737293300000000, 0.756944500000000 ] mass: 30.973762 reduced_to: 12 - symbol: O # 17 coordinates: [ 0.721711830000000, 0.772526110000000, 0.214505560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.778288170000000, 0.272526110000000, 0.285494440000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.778288170000000, 0.727473890000000, 0.785494440000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.721711830000000, 0.227473890000000, 0.714505560000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.550581600000000, 0.717691210000000, 0.098539960000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.949418400000000, 0.217691210000000, 0.401460040000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.949418400000000, 0.782308790000000, 0.901460040000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.550581600000000, 0.282308790000000, 0.598539960000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.639941360000000, 0.022860280000000, 0.351790790000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.860058640000000, 0.522860280000000, 0.148209210000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.860058640000000, 0.477139720000000, 0.648209210000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.639941360000000, 0.977139720000000, 0.851790790000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.658061550000000, 0.542714330000000, 0.399433330000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.841938450000000, 0.042714330000000, 0.100566670000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.841938450000000, 0.957285670000000, 0.600566670000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.658061550000000, 0.457285670000000, 0.899433330000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.221711830000000, 0.272526110000000, 0.214505560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 34 coordinates: [ 0.278288170000000, 0.772526110000000, 0.285494440000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 35 coordinates: [ 0.278288170000000, 0.227473890000000, 0.785494440000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.221711830000000, 0.727473890000000, 0.714505560000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 37 coordinates: [ 0.050581600000000, 0.217691210000000, 0.098539960000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 38 coordinates: [ 0.449418400000000, 0.717691210000000, 0.401460040000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 39 coordinates: [ 0.449418400000000, 0.282308790000000, 0.901460040000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 40 coordinates: [ 0.050581600000000, 0.782308790000000, 0.598539960000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 41 coordinates: [ 0.139941360000000, 0.522860280000000, 0.351790790000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.360058640000000, 0.022860280000000, 0.148209210000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.360058640000000, 0.977139720000000, 0.648209210000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.139941360000000, 0.477139720000000, 0.851790790000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.158061550000000, 0.042714330000000, 0.399433330000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.341938450000000, 0.542714330000000, 0.100566670000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.341938450000000, 0.457285670000000, 0.600566670000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.158061550000000, 0.957285670000000, 0.899433330000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 16.755362550000001, 0.000000000000000, -0.134462930000000 ] # a - [ 0.000000000000000, 10.485584319999999, 0.000000000000000 ] # b - [ -3.533261540000000, 0.000000000000000, 7.327227570000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.413364315000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.913364315000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.086635685000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.586635685000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.163364315000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.663364315000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.500000000000000, 0.336635685000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.836635685000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sn # 9 coordinates: [ 0.750000000000000, 0.125000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.750000000000000, 0.625000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 11 coordinates: [ 0.750000000000000, 0.375000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.750000000000000, 0.875000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 13 coordinates: [ 0.250000000000000, 0.375000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 14 coordinates: [ 0.250000000000000, 0.875000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 15 coordinates: [ 0.250000000000000, 0.125000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 16 coordinates: [ 0.250000000000000, 0.625000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 11 - symbol: P # 17 coordinates: [ 0.641182670000000, 0.381353350000000, 0.256944500000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.641182670000000, 0.881353350000000, 0.256944500000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.858817330000000, 0.131353350000000, 0.243055500000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.858817330000000, 0.631353350000000, 0.243055500000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 21 coordinates: [ 0.858817330000000, 0.368646650000000, 0.743055500000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.858817330000000, 0.868646650000000, 0.743055500000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.641182670000000, 0.118646650000000, 0.756944500000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.641182670000000, 0.618646650000000, 0.756944500000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 25 coordinates: [ 0.141182670000000, 0.131353350000000, 0.256944500000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 26 coordinates: [ 0.141182670000000, 0.631353350000000, 0.256944500000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 27 coordinates: [ 0.358817330000000, 0.381353350000000, 0.243055500000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 28 coordinates: [ 0.358817330000000, 0.881353350000000, 0.243055500000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 29 coordinates: [ 0.358817330000000, 0.118646650000000, 0.743055500000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 30 coordinates: [ 0.358817330000000, 0.618646650000000, 0.743055500000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 31 coordinates: [ 0.141182670000000, 0.368646650000000, 0.756944500000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 32 coordinates: [ 0.141182670000000, 0.868646650000000, 0.756944500000000 ] mass: 30.973762 reduced_to: 23 - symbol: O # 33 coordinates: [ 0.721711830000000, 0.386263055000000, 0.214505560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.721711830000000, 0.886263055000000, 0.214505560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.778288170000000, 0.136263055000000, 0.285494440000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.778288170000000, 0.636263055000000, 0.285494440000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.778288170000000, 0.363736945000000, 0.785494440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.778288170000000, 0.863736945000000, 0.785494440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.721711830000000, 0.113736945000000, 0.714505560000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.721711830000000, 0.613736945000000, 0.714505560000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.550581600000000, 0.358845605000000, 0.098539960000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.550581600000000, 0.858845605000000, 0.098539960000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.949418400000000, 0.108845605000000, 0.401460040000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.949418400000000, 0.608845605000000, 0.401460040000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.949418400000000, 0.391154395000000, 0.901460040000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.949418400000000, 0.891154395000000, 0.901460040000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.550581600000000, 0.141154395000000, 0.598539960000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.550581600000000, 0.641154395000000, 0.598539960000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.639941360000000, 0.011430140000000, 0.351790790000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.639941360000000, 0.511430140000000, 0.351790790000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.860058640000000, 0.261430140000000, 0.148209210000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.860058640000000, 0.761430140000000, 0.148209210000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.860058640000000, 0.238569860000000, 0.648209210000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.860058640000000, 0.738569860000000, 0.648209210000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.639941360000000, 0.488569860000000, 0.851790790000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.639941360000000, 0.988569860000000, 0.851790790000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.658061550000000, 0.271357165000000, 0.399433330000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.658061550000000, 0.771357165000000, 0.399433330000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.841938450000000, 0.021357165000000, 0.100566670000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.841938450000000, 0.521357165000000, 0.100566670000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.841938450000000, 0.478642835000000, 0.600566670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.841938450000000, 0.978642835000000, 0.600566670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.658061550000000, 0.228642835000000, 0.899433330000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.658061550000000, 0.728642835000000, 0.899433330000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.221711830000000, 0.136263055000000, 0.214505560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.221711830000000, 0.636263055000000, 0.214505560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 67 coordinates: [ 0.278288170000000, 0.386263055000000, 0.285494440000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 68 coordinates: [ 0.278288170000000, 0.886263055000000, 0.285494440000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 69 coordinates: [ 0.278288170000000, 0.113736945000000, 0.785494440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.278288170000000, 0.613736945000000, 0.785494440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 71 coordinates: [ 0.221711830000000, 0.363736945000000, 0.714505560000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 72 coordinates: [ 0.221711830000000, 0.863736945000000, 0.714505560000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 73 coordinates: [ 0.050581600000000, 0.108845605000000, 0.098539960000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.050581600000000, 0.608845605000000, 0.098539960000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 75 coordinates: [ 0.449418400000000, 0.358845605000000, 0.401460040000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 76 coordinates: [ 0.449418400000000, 0.858845605000000, 0.401460040000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 77 coordinates: [ 0.449418400000000, 0.141154395000000, 0.901460040000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.449418400000000, 0.641154395000000, 0.901460040000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 79 coordinates: [ 0.050581600000000, 0.391154395000000, 0.598539960000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 80 coordinates: [ 0.050581600000000, 0.891154395000000, 0.598539960000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 81 coordinates: [ 0.139941360000000, 0.261430140000000, 0.351790790000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.139941360000000, 0.761430140000000, 0.351790790000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.360058640000000, 0.011430140000000, 0.148209210000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 84 coordinates: [ 0.360058640000000, 0.511430140000000, 0.148209210000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 85 coordinates: [ 0.360058640000000, 0.488569860000000, 0.648209210000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.360058640000000, 0.988569860000000, 0.648209210000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.139941360000000, 0.238569860000000, 0.851790790000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 88 coordinates: [ 0.139941360000000, 0.738569860000000, 0.851790790000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 89 coordinates: [ 0.158061550000000, 0.021357165000000, 0.399433330000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.158061550000000, 0.521357165000000, 0.399433330000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.341938450000000, 0.271357165000000, 0.100566670000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 92 coordinates: [ 0.341938450000000, 0.771357165000000, 0.100566670000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 93 coordinates: [ 0.341938450000000, 0.228642835000000, 0.600566670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.341938450000000, 0.728642835000000, 0.600566670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.158061550000000, 0.478642835000000, 0.899433330000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 96 coordinates: [ 0.158061550000000, 0.978642835000000, 0.899433330000000 ] mass: 15.999400 reduced_to: 63displacements:- atom: 1 displacement: [ 0.0099996780069410, 0.0000000000000000, -0.0000802480996670 ] forces: - [ -0.0677466100000000, 0.0001878200000000, -0.0166040000000000 ] - [ -0.0066384800000000, 0.0003760700000000, -0.0010118000000000 ] - [ -0.0027662700000000, -0.0003709500000000, -0.0044361100000000 ] - [ -0.0027147100000000, -0.0003828200000000, -0.0092941900000000 ] - [ 0.0030833600000000, 0.0003751300000000, 0.0015798500000000 ] - [ 0.0030862400000000, 0.0003773900000000, 0.0017925100000000 ] - [ 0.0037940400000000, -0.0003768600000000, 0.0022848100000000 ] - [ 0.0030504800000000, -0.0003757500000000, 0.0015779500000000 ] - [ 0.0017437200000000, 0.0011794100000000, -0.0013638900000000 ] - [ 0.0026295900000000, -0.0010654700000000, -0.0018577500000000 ] - [ 0.0156784400000000, 0.0032944900000000, 0.0122420200000000 ] - [ 0.0025704200000000, -0.0008922400000000, 0.0025346800000000 ] - [ 0.0157771700000000, -0.0033244200000000, 0.0123513100000000 ] - [ 0.0025666500000000, 0.0008931300000000, 0.0025362200000000 ] - [ 0.0017349100000000, -0.0011806900000000, -0.0013749700000000 ] - [ 0.0026215500000000, 0.0010662400000000, -0.0018690900000000 ] - [ 0.0068963800000000, 0.0006432500000000, 0.0007021600000000 ] - [ 0.0037229300000000, 0.0000479900000000, 0.0015331700000000 ] - [ 0.0027503700000000, 0.0155003500000000, -0.0054958900000000 ] - [ 0.0110239900000000, -0.0215097100000000, -0.0028323900000000 ] - [ -0.0082146200000000, 0.0000609700000000, -0.0024437100000000 ] - [ -0.0036189900000000, -0.0010528100000000, -0.0023017800000000 ] - [ 0.0027575000000000, 0.0012957400000000, 0.0030197900000000 ] - [ 0.0034587200000000, -0.0019613800000000, 0.0031048600000000 ] - [ 0.0041862700000000, -0.0154162000000000, -0.0055622700000000 ] - [ 0.0125044700000000, 0.0218400400000000, -0.0029328700000000 ] - [ 0.0054882300000000, -0.0005016600000000, 0.0007523800000000 ] - [ 0.0022927300000000, 0.0000947400000000, 0.0015932900000000 ] - [ 0.0013228600000000, -0.0014426000000000, 0.0030832000000000 ] - [ 0.0020248600000000, 0.0018261000000000, 0.0031669300000000 ] - [ -0.0068687600000000, -0.0001915000000000, -0.0025917000000000 ] - [ -0.0021970500000000, 0.0009092000000000, -0.0023632400000000 ] - [ -0.0054632200000000, -0.0001206800000000, 0.0006494800000000 ] - [ -0.0020445400000000, 0.0003212400000000, -0.0001336400000000 ] - [ -0.0036767100000000, -0.0017783600000000, 0.0027268100000000 ] - [ -0.0054867500000000, 0.0021111300000000, 0.0028707600000000 ] - [ 0.0035215200000000, -0.0004146000000000, -0.0022520300000000 ] - [ 0.0012821200000000, 0.0000685300000000, -0.0003866300000000 ] - [ -0.0006511600000000, -0.0005404000000000, -0.0009025200000000 ] - [ -0.0008339500000000, 0.0003468600000000, -0.0012969200000000 ] - [ -0.0029178300000000, -0.0007995100000000, -0.0019884800000000 ] - [ -0.0020131900000000, -0.0005985100000000, -0.0018182200000000 ] - [ 0.0023727700000000, -0.0045472300000000, 0.0037488400000000 ] - [ 0.0032950700000000, 0.0033107400000000, 0.0043822200000000 ] - [ 0.0066554200000000, 0.0006009900000000, 0.0010078400000000 ] - [ 0.0025402600000000, 0.0006534600000000, 0.0023507900000000 ] - [ -0.0020200900000000, 0.0004136900000000, -0.0022777400000000 ] - [ -0.0022076200000000, 0.0009694400000000, -0.0022947900000000 ] - [ -0.0014782500000000, 0.0000974100000000, -0.0008579500000000 ] - [ -0.0020843800000000, 0.0005539700000000, -0.0006140800000000 ] - [ 0.0041189600000000, -0.0018879000000000, 0.0027393300000000 ] - [ 0.0005107300000000, 0.0059871200000000, -0.0012505900000000 ] - [ 0.0015450200000000, -0.0002785600000000, 0.0020765800000000 ] - [ 0.0009855900000000, 0.0006257200000000, 0.0019027700000000 ] - [ -0.0023702000000000, 0.0006162000000000, -0.0024962700000000 ] - [ -0.0012540100000000, -0.0005564900000000, -0.0011692700000000 ] - [ -0.0016335400000000, -0.0003074800000000, -0.0000298300000000 ] - [ -0.0012865100000000, 0.0008064300000000, -0.0005580100000000 ] - [ 0.0002669800000000, -0.0039079400000000, -0.0010735100000000 ] - [ 0.0034769500000000, 0.0005540600000000, 0.0016009100000000 ] - [ 0.0008493500000000, -0.0006768000000000, 0.0024659000000000 ] - [ 0.0007258400000000, -0.0005804100000000, 0.0010166400000000 ] - [ -0.0019527100000000, -0.0017104700000000, -0.0021560500000000 ] - [ -0.0012721300000000, 0.0001741500000000, -0.0009537400000000 ] - [ -0.0036927100000000, 0.0021829600000000, 0.0022719200000000 ] - [ -0.0055008400000000, -0.0017228900000000, 0.0024256500000000 ] - [ -0.0054695300000000, 0.0005204600000000, 0.0011072700000000 ] - [ -0.0020251000000000, 0.0000773900000000, 0.0003230800000000 ] - [ -0.0006278500000000, 0.0001419000000000, -0.0004477300000000 ] - [ -0.0008103400000000, -0.0007471200000000, -0.0008433600000000 ] - [ 0.0035367300000000, 0.0000163400000000, -0.0027158400000000 ] - [ 0.0012695800000000, -0.0004673300000000, -0.0008437000000000 ] - [ 0.0016744600000000, 0.0039231400000000, 0.0027509000000000 ] - [ 0.0026983000000000, -0.0038506600000000, 0.0033672300000000 ] - [ -0.0022035700000000, 0.0001692900000000, -0.0009770200000000 ] - [ -0.0012945600000000, -0.0000331500000000, -0.0008079500000000 ] - [ -0.0012998100000000, 0.0002186800000000, -0.0012674200000000 ] - [ -0.0014878000000000, -0.0003402800000000, -0.0012843900000000 ] - [ 0.0059567100000000, 0.0000382500000000, 0.0000068500000000 ] - [ 0.0018234100000000, -0.0000223700000000, 0.0013415300000000 ] - [ 0.0040538400000000, 0.0024068700000000, 0.0022355000000000 ] - [ 0.0001164000000000, -0.0052236100000000, -0.0018778000000000 ] - [ -0.0010808700000000, 0.0006796700000000, -0.0002234900000000 ] - [ -0.0016892900000000, 0.0002184300000000, 0.0000239900000000 ] - [ -0.0019727900000000, -0.0013970300000000, -0.0018654800000000 ] - [ -0.0008563100000000, -0.0002195600000000, -0.0005359600000000 ] - [ 0.0011623400000000, -0.0005141500000000, 0.0014668100000000 ] - [ 0.0005936100000000, -0.0014008300000000, 0.0012711300000000 ] - [ 0.0003473900000000, 0.0041830600000000, -0.0007678300000000 ] - [ 0.0039908000000000, -0.0000444500000000, 0.0021062900000000 ] - [ -0.0017158000000000, 0.0005811600000000, -0.0003301400000000 ] - [ -0.0013663700000000, -0.0005392700000000, -0.0008632800000000 ] - [ -0.0020309400000000, 0.0014467000000000, -0.0024654900000000 ] - [ -0.0013514400000000, -0.0004439500000000, -0.0012595100000000 ] - [ 0.0009426300000000, 0.0004225300000000, 0.0028066900000000 ] - [ 0.0008095800000000, 0.0003110600000000, 0.0013234800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0428081800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0083328700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0017520500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0024997100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003685700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003656900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0012912000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003715100000000, 0.0000000000000000 ] - [ 0.0023178600000000, 0.0008220100000000, -0.0009263400000000 ] - [ -0.0026983100000000, -0.0009704900000000, 0.0014148600000000 ] - [ 0.0026946100000000, -0.0118993000000000, 0.0017423100000000 ] - [ -0.0006609800000000, 0.0055093600000000, -0.0006638900000000 ] - [ -0.0026946100000000, -0.0118993000000000, -0.0017423100000000 ] - [ 0.0006609800000000, 0.0055093600000000, 0.0006638900000000 ] - [ -0.0023178600000000, 0.0008220100000000, 0.0009263400000000 ] - [ 0.0026983100000000, -0.0009704900000000, -0.0014148600000000 ] - [ 0.0010047700000000, -0.0015340300000000, 0.0000346100000000 ] - [ 0.0004574100000000, 0.0018640800000000, -0.0001206000000000 ] - [ 0.0088880800000000, 0.0111690400000000, 0.0024273000000000 ] - [ -0.0199328000000000, 0.0117753800000000, -0.0084603600000000 ] - [ 0.0003032900000000, -0.0042012300000000, 0.0032925200000000 ] - [ -0.0006640700000000, 0.0038103500000000, -0.0003026200000000 ] - [ 0.0012393700000000, 0.0010534900000000, 0.0007197900000000 ] - [ 0.0000455600000000, -0.0002000000000000, -0.0007275000000000 ] - [ -0.0088880800000000, 0.0111690400000000, -0.0024273000000000 ] - [ 0.0199328000000000, 0.0117753800000000, 0.0084603600000000 ] - [ -0.0010047700000000, -0.0015340300000000, -0.0000346100000000 ] - [ -0.0004574100000000, 0.0018640800000000, 0.0001206000000000 ] - [ -0.0012393700000000, 0.0010534900000000, -0.0007197900000000 ] - [ -0.0000455600000000, -0.0002000000000000, 0.0007275000000000 ] - [ -0.0003032900000000, -0.0042012300000000, -0.0032925200000000 ] - [ 0.0006640700000000, 0.0038103500000000, 0.0003026200000000 ] - [ -0.0003556000000000, 0.0016460700000000, -0.0002379400000000 ] - [ 0.0002461400000000, -0.0008516700000000, -0.0002650700000000 ] - [ -0.0047464700000000, -0.0009703900000000, 0.0015215900000000 ] - [ 0.0062890100000000, -0.0006294900000000, -0.0000621100000000 ] - [ -0.0004349800000000, 0.0014527300000000, -0.0004623300000000 ] - [ -0.0000172300000000, -0.0012841500000000, 0.0004804600000000 ] - [ -0.0002334500000000, -0.0004574600000000, -0.0006010600000000 ] - [ 0.0001878500000000, -0.0000897700000000, 0.0002993100000000 ] - [ -0.0004076500000000, 0.0000888100000000, -0.0005178600000000 ] - [ -0.0003240500000000, -0.0007355700000000, -0.0004909500000000 ] - [ -0.0033478200000000, -0.0053682200000000, 0.0008535400000000 ] - [ 0.0042826400000000, 0.0012010500000000, 0.0012417900000000 ] - [ 0.0002903900000000, 0.0051458600000000, 0.0004316600000000 ] - [ 0.0001301900000000, -0.0018172300000000, 0.0005570600000000 ] - [ -0.0005913500000000, 0.0001817700000000, -0.0008689800000000 ] - [ -0.0001205200000000, 0.0002718700000000, -0.0002153800000000 ] - [ -0.0004459300000000, -0.0006827500000000, -0.0007122500000000 ] - [ -0.0000638500000000, 0.0014876900000000, 0.0000563400000000 ] - [ -0.0001601300000000, 0.0055924300000000, -0.0001251300000000 ] - [ 0.0022838100000000, -0.0050962100000000, 0.0036049200000000 ] - [ -0.0005094700000000, 0.0009703400000000, 0.0006650500000000 ] - [ 0.0009549800000000, -0.0022249400000000, -0.0003443100000000 ] - [ 0.0005801700000000, 0.0001755600000000, 0.0002505500000000 ] - [ -0.0005113200000000, -0.0011648800000000, -0.0003714700000000 ] - [ -0.0002648800000000, 0.0009711500000000, -0.0003356800000000 ] - [ 0.0004627500000000, -0.0007743100000000, 0.0005915400000000 ] - [ -0.0012341400000000, -0.0051029300000000, -0.0029230600000000 ] - [ 0.0007680700000000, 0.0087732400000000, 0.0026591300000000 ] - [ 0.0002870800000000, 0.0027177600000000, -0.0022759200000000 ] - [ -0.0004677800000000, -0.0021272300000000, 0.0008711400000000 ] - [ -0.0010067700000000, -0.0004780300000000, -0.0009064800000000 ] - [ 0.0005506400000000, -0.0003155200000000, 0.0006666000000000 ] - [ 0.0047464700000000, -0.0009703900000000, -0.0015215900000000 ] - [ -0.0062890100000000, -0.0006294900000000, 0.0000621100000000 ] - [ 0.0003556000000000, 0.0016460700000000, 0.0002379400000000 ] - [ -0.0002461400000000, -0.0008516700000000, 0.0002650700000000 ] - [ 0.0002334500000000, -0.0004574600000000, 0.0006010600000000 ] - [ -0.0001878500000000, -0.0000897700000000, -0.0002993100000000 ] - [ 0.0004349800000000, 0.0014527300000000, 0.0004623300000000 ] - [ 0.0000172300000000, -0.0012841500000000, -0.0004804600000000 ] - [ 0.0033478200000000, -0.0053682200000000, -0.0008535400000000 ] - [ -0.0042826400000000, 0.0012010500000000, -0.0012417900000000 ] - [ 0.0004076500000000, 0.0000888100000000, 0.0005178600000000 ] - [ 0.0003240500000000, -0.0007355700000000, 0.0004909500000000 ] - [ 0.0005913500000000, 0.0001817700000000, 0.0008689800000000 ] - [ 0.0001205200000000, 0.0002718700000000, 0.0002153800000000 ] - [ -0.0002903900000000, 0.0051458600000000, -0.0004316600000000 ] - [ -0.0001301900000000, -0.0018172300000000, -0.0005570600000000 ] - [ 0.0001601300000000, 0.0055924300000000, 0.0001251300000000 ] - [ -0.0022838100000000, -0.0050962100000000, -0.0036049200000000 ] - [ 0.0004459300000000, -0.0006827500000000, 0.0007122500000000 ] - [ 0.0000638500000000, 0.0014876900000000, -0.0000563400000000 ] - [ -0.0005801700000000, 0.0001755600000000, -0.0002505500000000 ] - [ 0.0005113200000000, -0.0011648800000000, 0.0003714700000000 ] - [ 0.0005094700000000, 0.0009703400000000, -0.0006650500000000 ] - [ -0.0009549800000000, -0.0022249400000000, 0.0003443100000000 ] - [ 0.0012341400000000, -0.0051029300000000, 0.0029230600000000 ] - [ -0.0007680700000000, 0.0087732400000000, -0.0026591300000000 ] - [ 0.0002648800000000, 0.0009711500000000, 0.0003356800000000 ] - [ -0.0004627500000000, -0.0007743100000000, -0.0005915400000000 ] - [ 0.0010067700000000, -0.0004780300000000, 0.0009064800000000 ] - [ -0.0005506400000000, -0.0003155200000000, -0.0006666000000000 ] - [ -0.0002870800000000, 0.0027177600000000, 0.0022759200000000 ] - [ 0.0004677800000000, -0.0021272300000000, -0.0008711400000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0429889100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0075879300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0024923300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0017073200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003884900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003853200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005395500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0011264400000000, 0.0000000000000000 ] - [ -0.0023254900000000, -0.0008060800000000, 0.0009357600000000 ] - [ 0.0027009900000000, 0.0009511600000000, -0.0014112200000000 ] - [ -0.0026547200000000, 0.0119264500000000, -0.0017347600000000 ] - [ 0.0006413200000000, -0.0055157800000000, 0.0006509800000000 ] - [ 0.0026547200000000, 0.0119264500000000, 0.0017347600000000 ] - [ -0.0006413200000000, -0.0055157800000000, -0.0006509800000000 ] - [ 0.0023254900000000, -0.0008060800000000, -0.0009357600000000 ] - [ -0.0027009900000000, 0.0009511600000000, 0.0014112200000000 ] - [ 0.0004282800000000, 0.0016786800000000, -0.0000973000000000 ] - [ 0.0009651600000000, -0.0017254700000000, 0.0000591600000000 ] - [ -0.0104298100000000, -0.0110214900000000, -0.0024336400000000 ] - [ 0.0183191700000000, -0.0116280800000000, 0.0084953000000000 ] - [ -0.0016906100000000, 0.0040929700000000, -0.0031611900000000 ] - [ -0.0007720200000000, -0.0039612200000000, 0.0003487900000000 ] - [ 0.0001894000000000, -0.0011869100000000, -0.0007835900000000 ] - [ 0.0013878300000000, 0.0000481000000000, 0.0006657300000000 ] - [ 0.0104298100000000, -0.0110214900000000, 0.0024336400000000 ] - [ -0.0183191700000000, -0.0116280800000000, -0.0084953000000000 ] - [ -0.0004282800000000, 0.0016786800000000, 0.0000973000000000 ] - [ -0.0009651600000000, -0.0017254700000000, -0.0000591600000000 ] - [ -0.0001894000000000, -0.0011869100000000, 0.0007835900000000 ] - [ -0.0013878300000000, 0.0000481000000000, -0.0006657300000000 ] - [ 0.0016906100000000, 0.0040929700000000, 0.0031611900000000 ] - [ 0.0007720200000000, -0.0039612200000000, -0.0003487900000000 ] - [ 0.0003381200000000, -0.0012507800000000, -0.0002181300000000 ] - [ -0.0002559500000000, 0.0012513200000000, -0.0001926200000000 ] - [ 0.0047845500000000, 0.0013601400000000, -0.0010589600000000 ] - [ -0.0062714500000000, 0.0010333900000000, 0.0005250800000000 ] - [ 0.0004291100000000, -0.0018576800000000, 0.0009121600000000 ] - [ 0.0000362600000000, 0.0008873400000000, -0.0000204600000000 ] - [ 0.0002171300000000, 0.0000548700000000, 0.0001459500000000 ] - [ -0.0002068200000000, -0.0003045400000000, -0.0007566000000000 ] - [ -0.0003104800000000, -0.0007198800000000, -0.0004901700000000 ] - [ -0.0003901500000000, 0.0001059400000000, -0.0005152400000000 ] - [ 0.0041211200000000, 0.0047680900000000, 0.0001506400000000 ] - [ -0.0037429800000000, -0.0015486700000000, -0.0001349200000000 ] - [ 0.0004124900000000, -0.0045040800000000, 0.0005895100000000 ] - [ 0.0005904700000000, 0.0024507300000000, 0.0004618800000000 ] - [ -0.0001247600000000, 0.0004460900000000, -0.0001378200000000 ] - [ -0.0005971200000000, 0.0003605600000000, -0.0007923400000000 ] - [ 0.0000554700000000, 0.0014575100000000, 0.0000811800000000 ] - [ -0.0003310700000000, -0.0007121900000000, -0.0006892100000000 ] - [ 0.0003404500000000, -0.0050039500000000, 0.0006931900000000 ] - [ -0.0018639500000000, 0.0058811900000000, -0.0029687700000000 ] - [ 0.0008964300000000, -0.0017750100000000, -0.0000529600000000 ] - [ -0.0005601200000000, 0.0014604300000000, 0.0009826800000000 ] - [ -0.0009760400000000, -0.0009468300000000, -0.0008848600000000 ] - [ 0.0001208200000000, 0.0003855400000000, -0.0002560500000000 ] - [ 0.0003486400000000, -0.0007048800000000, 0.0006423600000000 ] - [ -0.0003777800000000, 0.0010467900000000, -0.0002851600000000 ] - [ 0.0011652600000000, 0.0053729800000000, 0.0026308900000000 ] - [ -0.0009729200000000, -0.0083920800000000, -0.0029833500000000 ] - [ -0.0003831600000000, -0.0029678900000000, 0.0019445700000000 ] - [ 0.0003893800000000, 0.0018544000000000, -0.0011751800000000 ] - [ 0.0010894100000000, 0.0002042100000000, 0.0012137100000000 ] - [ -0.0004656700000000, 0.0000531400000000, -0.0003549300000000 ] - [ -0.0047845500000000, 0.0013601400000000, 0.0010589600000000 ] - [ 0.0062714500000000, 0.0010333900000000, -0.0005250800000000 ] - [ -0.0003381200000000, -0.0012507800000000, 0.0002181300000000 ] - [ 0.0002559500000000, 0.0012513200000000, 0.0001926200000000 ] - [ -0.0002171300000000, 0.0000548700000000, -0.0001459500000000 ] - [ 0.0002068200000000, -0.0003045400000000, 0.0007566000000000 ] - [ -0.0004291100000000, -0.0018576800000000, -0.0009121600000000 ] - [ -0.0000362600000000, 0.0008873400000000, 0.0000204600000000 ] - [ -0.0041211200000000, 0.0047680900000000, -0.0001506400000000 ] - [ 0.0037429800000000, -0.0015486700000000, 0.0001349200000000 ] - [ 0.0003104800000000, -0.0007198800000000, 0.0004901700000000 ] - [ 0.0003901500000000, 0.0001059400000000, 0.0005152400000000 ] - [ 0.0001247600000000, 0.0004460900000000, 0.0001378200000000 ] - [ 0.0005971200000000, 0.0003605600000000, 0.0007923400000000 ] - [ -0.0004124900000000, -0.0045040800000000, -0.0005895100000000 ] - [ -0.0005904700000000, 0.0024507300000000, -0.0004618800000000 ] - [ -0.0003404500000000, -0.0050039500000000, -0.0006931900000000 ] - [ 0.0018639500000000, 0.0058811900000000, 0.0029687700000000 ] - [ -0.0000554700000000, 0.0014575100000000, -0.0000811800000000 ] - [ 0.0003310700000000, -0.0007121900000000, 0.0006892100000000 ] - [ 0.0009760400000000, -0.0009468300000000, 0.0008848600000000 ] - [ -0.0001208200000000, 0.0003855400000000, 0.0002560500000000 ] - [ -0.0008964300000000, -0.0017750100000000, 0.0000529600000000 ] - [ 0.0005601200000000, 0.0014604300000000, -0.0009826800000000 ] - [ -0.0011652600000000, 0.0053729800000000, -0.0026308900000000 ] - [ 0.0009729200000000, -0.0083920800000000, 0.0029833500000000 ] - [ -0.0003486400000000, -0.0007048800000000, -0.0006423600000000 ] - [ 0.0003777800000000, 0.0010467900000000, 0.0002851600000000 ] - [ -0.0010894100000000, 0.0002042100000000, -0.0012137100000000 ] - [ 0.0004656700000000, 0.0000531400000000, 0.0003549300000000 ] - [ 0.0003831600000000, -0.0029678900000000, -0.0019445700000000 ] - [ -0.0003893800000000, 0.0018544000000000, 0.0011751800000000 ]- atom: 1 displacement: [ -0.0043434816996541, 0.0000000000000000, 0.0090074506229437 ] forces: - [ 0.0141528000000000, 0.0002841800000000, -0.0402247800000000 ] - [ 0.0019591600000000, 0.0003767000000000, -0.0014472100000000 ] - [ -0.0027706800000000, -0.0003943500000000, 0.0029814200000000 ] - [ -0.0071084700000000, -0.0003365400000000, 0.0107268600000000 ] - [ 0.0002749300000000, 0.0003760300000000, 0.0002700700000000 ] - [ 0.0000880000000000, 0.0003769600000000, 0.0001783500000000 ] - [ 0.0004095500000000, -0.0003764200000000, 0.0000812800000000 ] - [ 0.0000948300000000, -0.0003762400000000, -0.0000686200000000 ] - [ 0.0006036500000000, 0.0016275900000000, 0.0020687700000000 ] - [ -0.0003940400000000, -0.0018932900000000, 0.0025549300000000 ] - [ 0.0028876300000000, -0.0001288900000000, -0.0048874000000000 ] - [ -0.0007619700000000, 0.0004577600000000, -0.0011876700000000 ] - [ 0.0028412800000000, 0.0001331800000000, -0.0049640400000000 ] - [ -0.0007685500000000, -0.0004573400000000, -0.0011981900000000 ] - [ 0.0006181300000000, -0.0016484400000000, 0.0020932000000000 ] - [ -0.0003781000000000, 0.0019185100000000, 0.0025792800000000 ] - [ -0.0000552200000000, -0.0002164200000000, 0.0010135500000000 ] - [ 0.0001958500000000, 0.0002805800000000, 0.0002361700000000 ] - [ -0.0046842400000000, -0.0015261700000000, -0.0038827800000000 ] - [ -0.0099837700000000, 0.0044516600000000, -0.0134845000000000 ] - [ 0.0098695600000000, 0.0030236600000000, 0.0214453400000000 ] - [ 0.0002279600000000, 0.0000781400000000, 0.0004563600000000 ] - [ 0.0016910000000000, 0.0003828200000000, -0.0002111300000000 ] - [ 0.0016250300000000, -0.0007314400000000, -0.0004496300000000 ] - [ -0.0032841500000000, 0.0017380200000000, -0.0038865700000000 ] - [ -0.0086055800000000, -0.0043598600000000, -0.0134802600000000 ] - [ -0.0014943400000000, 0.0003591600000000, 0.0010858600000000 ] - [ -0.0012374000000000, -0.0001384000000000, 0.0003013000000000 ] - [ 0.0002708000000000, -0.0005221800000000, -0.0001557600000000 ] - [ 0.0002034100000000, 0.0005883500000000, -0.0003953500000000 ] - [ 0.0114014000000000, -0.0032019300000000, 0.0215751500000000 ] - [ 0.0016646500000000, -0.0002149100000000, 0.0003850900000000 ] - [ 0.0008258800000000, 0.0002658000000000, -0.0003842800000000 ] - [ 0.0005273900000000, 0.0000596900000000, -0.0003599100000000 ] - [ 0.0014642400000000, -0.0001578200000000, -0.0002405600000000 ] - [ 0.0033084300000000, 0.0004263600000000, 0.0009139500000000 ] - [ -0.0055539200000000, -0.0007133200000000, -0.0008759900000000 ] - [ -0.0005379000000000, -0.0002872900000000, 0.0007146900000000 ] - [ -0.0008843100000000, -0.0006219600000000, -0.0000412600000000 ] - [ -0.0008206600000000, 0.0002132700000000, -0.0000772800000000 ] - [ -0.0003312100000000, -0.0002815200000000, -0.0007782600000000 ] - [ -0.0002953100000000, -0.0003473200000000, -0.0005613400000000 ] - [ 0.0022541200000000, 0.0022309500000000, 0.0019506100000000 ] - [ 0.0024510400000000, -0.0023627600000000, 0.0059943700000000 ] - [ -0.0036769900000000, 0.0008225600000000, 0.0036907900000000 ] - [ 0.0000198900000000, 0.0004709700000000, 0.0001291200000000 ] - [ -0.0006250400000000, 0.0002868400000000, -0.0005649100000000 ] - [ -0.0005926200000000, 0.0004407300000000, -0.0005202000000000 ] - [ -0.0001294900000000, 0.0001522300000000, -0.0005477700000000 ] - [ -0.0002749100000000, 0.0004182000000000, -0.0008377800000000 ] - [ -0.0006498300000000, -0.0005253700000000, 0.0039574300000000 ] - [ 0.0010382700000000, -0.0017537300000000, 0.0034611400000000 ] - [ -0.0010924800000000, -0.0049527200000000, -0.0052149100000000 ] - [ 0.0004228400000000, -0.0002087200000000, -0.0002909300000000 ] - [ -0.0005193000000000, -0.0000732000000000, -0.0001190600000000 ] - [ -0.0003087700000000, -0.0007124700000000, -0.0000621500000000 ] - [ -0.0001986800000000, 0.0004291500000000, -0.0006280200000000 ] - [ 0.0001820300000000, 0.0001842900000000, -0.0000313500000000 ] - [ 0.0002305300000000, 0.0006054200000000, 0.0009806200000000 ] - [ 0.0000870200000000, 0.0020294700000000, 0.0064088800000000 ] - [ -0.0009655200000000, 0.0037093000000000, -0.0070885800000000 ] - [ 0.0000764400000000, -0.0006489100000000, -0.0003301600000000 ] - [ -0.0002468700000000, -0.0003174300000000, 0.0003833100000000 ] - [ 0.0000810100000000, 0.0002512600000000, 0.0006301100000000 ] - [ 0.0014740000000000, 0.0005496000000000, -0.0007193700000000 ] - [ 0.0033179300000000, -0.0000258700000000, 0.0004396300000000 ] - [ 0.0008595300000000, 0.0001324800000000, 0.0000607500000000 ] - [ 0.0005493100000000, 0.0003387600000000, 0.0000950600000000 ] - [ -0.0008779800000000, 0.0002259400000000, 0.0004187300000000 ] - [ -0.0008141200000000, -0.0006150200000000, 0.0003845500000000 ] - [ -0.0056463800000000, 0.0003215600000000, -0.0013270000000000 ] - [ -0.0005596800000000, -0.0001123000000000, 0.0002637800000000 ] - [ 0.0015406900000000, -0.0028603100000000, 0.0009122400000000 ] - [ 0.0018594900000000, 0.0018920500000000, 0.0048574300000000 ] - [ 0.0003863900000000, -0.0003483800000000, 0.0002257800000000 ] - [ 0.0004208200000000, -0.0002829600000000, 0.0004437600000000 ] - [ 0.0000897100000000, 0.0003423400000000, 0.0004434000000000 ] - [ 0.0001220700000000, 0.0001892700000000, 0.0004876400000000 ] - [ -0.0045284700000000, -0.0002652800000000, 0.0035405100000000 ] - [ -0.0006977800000000, 0.0001587400000000, -0.0008712000000000 ] - [ -0.0010311400000000, 0.0012875300000000, 0.0033314900000000 ] - [ 0.0006422500000000, 0.0025367300000000, 0.0028244600000000 ] - [ 0.0002648100000000, 0.0006229600000000, 0.0000824800000000 ] - [ 0.0001179100000000, 0.0003572200000000, -0.0002115400000000 ] - [ -0.0001263600000000, -0.0007008300000000, 0.0005190500000000 ] - [ 0.0000830300000000, -0.0000618200000000, 0.0005713900000000 ] - [ -0.0015061000000000, 0.0042097400000000, -0.0058835600000000 ] - [ 0.0000244400000000, -0.0005761000000000, -0.0009251900000000 ] - [ 0.0003167600000000, -0.0003554300000000, 0.0012886800000000 ] - [ 0.0001615800000000, -0.0017602300000000, 0.0066903400000000 ] - [ -0.0002837400000000, -0.0001614600000000, -0.0009426300000000 ] - [ 0.0000991500000000, 0.0000836000000000, -0.0003408900000000 ] - [ -0.0003280800000000, 0.0000460600000000, 0.0000829200000000 ] - [ -0.0000028400000000, -0.0005207600000000, 0.0003251600000000 ] - [ -0.0009035000000000, -0.0039923000000000, -0.0068127800000000 ] - [ 0.0001579000000000, 0.0003820000000000, -0.0000244800000000 ]- atom: 9 displacement: [ 0.0099996780069410, 0.0000000000000000, -0.0000802480996670 ] forces: - [ 0.0017607700000000, 0.0027117000000000, 0.0015031300000000 ] - [ 0.0026474000000000, -0.0023415600000000, 0.0008161800000000 ] - [ 0.0157604900000000, -0.0030515800000000, 0.0108584500000000 ] - [ 0.0025441800000000, 0.0002677300000000, 0.0003894700000000 ] - [ 0.0156706200000000, -0.0022706300000000, 0.0107457800000000 ] - [ 0.0025585300000000, 0.0010233500000000, 0.0003917700000000 ] - [ 0.0026458100000000, -0.0030801300000000, 0.0008341100000000 ] - [ 0.0017642700000000, 0.0019483100000000, 0.0015165300000000 ] - [ -0.2963133900000000, -0.0001142800000000, 0.0279502300000000 ] - [ -0.0149175300000000, 0.0006668300000000, -0.0091539600000000 ] - [ -0.0134796300000000, 0.0003217100000000, -0.0076237300000000 ] - [ -0.0134793100000000, 0.0003311200000000, -0.0076246600000000 ] - [ 0.0057110900000000, -0.0001489400000000, 0.0015954800000000 ] - [ 0.0057122000000000, -0.0001552400000000, 0.0015949200000000 ] - [ 0.0072955500000000, 0.0004037200000000, 0.0028774800000000 ] - [ 0.0052170300000000, 0.0000178500000000, 0.0022105600000000 ] - [ -0.0138969600000000, -0.0235734700000000, 0.0173905000000000 ] - [ -0.0187758400000000, 0.0319244300000000, 0.0130129300000000 ] - [ 0.0392273100000000, -0.0000396700000000, -0.0304084800000000 ] - [ -0.0042343600000000, -0.0002882000000000, -0.0012469800000000 ] - [ -0.0201917700000000, 0.0317420800000000, 0.0130634500000000 ] - [ -0.0153028200000000, -0.0236887100000000, 0.0174115300000000 ] - [ 0.0406740400000000, -0.0002132600000000, -0.0301209200000000 ] - [ -0.0027941500000000, -0.0004290100000000, -0.0013048000000000 ] - [ 0.0060985600000000, 0.0008419400000000, 0.0036700700000000 ] - [ 0.0039804700000000, -0.0000622400000000, 0.0019602200000000 ] - [ 0.0042170500000000, -0.0014446600000000, 0.0032221100000000 ] - [ 0.0039564300000000, 0.0009581200000000, 0.0026610800000000 ] - [ 0.0046661600000000, 0.0006980900000000, 0.0037311900000000 ] - [ 0.0025562800000000, -0.0002017600000000, 0.0020294000000000 ] - [ 0.0053873100000000, 0.0008260500000000, 0.0025982900000000 ] - [ 0.0056514700000000, -0.0015972500000000, 0.0031624100000000 ] - [ 0.0140660700000000, 0.0012967400000000, -0.0039838000000000 ] - [ 0.0151986600000000, -0.0012459000000000, -0.0023694900000000 ] - [ 0.0429552300000000, 0.0044151000000000, -0.0507026700000000 ] - [ 0.0036451000000000, 0.0001499900000000, 0.0009669100000000 ] - [ 0.0152081900000000, -0.0016592600000000, -0.0019238200000000 ] - [ 0.0140769900000000, 0.0009046600000000, -0.0035378500000000 ] - [ 0.0416079700000000, 0.0038410200000000, -0.0487555700000000 ] - [ 0.0036187700000000, -0.0002490600000000, 0.0005161800000000 ] - [ -0.0007625200000000, 0.0047216200000000, -0.0071516700000000 ] - [ -0.0006828200000000, -0.0076818900000000, -0.0063327400000000 ] - [ -0.0095683500000000, 0.0009519700000000, 0.0049507200000000 ] - [ 0.0011723200000000, -0.0005436100000000, 0.0015833700000000 ] - [ 0.0000442400000000, -0.0070255500000000, -0.0052861100000000 ] - [ -0.0000303000000000, 0.0053532700000000, -0.0061092000000000 ] - [ -0.0102571800000000, 0.0015815800000000, 0.0038588400000000 ] - [ 0.0004504500000000, 0.0000877500000000, 0.0005721000000000 ] - [ 0.0437243000000000, 0.0164032800000000, 0.0183967400000000 ] - [ 0.0024397600000000, 0.0097772200000000, 0.0003194400000000 ] - [ -0.0031508600000000, -0.0079454200000000, 0.0084507300000000 ] - [ 0.0023494900000000, 0.0013261900000000, 0.0006831800000000 ] - [ 0.0450783800000000, 0.0169206200000000, 0.0201797400000000 ] - [ 0.0028337800000000, 0.0089750200000000, 0.0009521400000000 ] - [ 0.0019499500000000, 0.0005502000000000, 0.0000480900000000 ] - [ -0.0035946900000000, -0.0087370600000000, 0.0077984200000000 ] - [ 0.0374303400000000, -0.0239071900000000, 0.0091492700000000 ] - [ 0.0044753400000000, -0.0099952600000000, 0.0037373500000000 ] - [ -0.0025805400000000, 0.0081797900000000, 0.0106399600000000 ] - [ 0.0021020400000000, -0.0002954100000000, 0.0003860400000000 ] - [ 0.0043962200000000, -0.0102704400000000, 0.0034238100000000 ] - [ 0.0379192600000000, -0.0254656300000000, 0.0094810300000000 ] - [ -0.0025450400000000, 0.0079308500000000, 0.0109340900000000 ] - [ 0.0021814400000000, -0.0005675100000000, 0.0006900300000000 ] - [ -0.0032177600000000, 0.0000193000000000, -0.0006064300000000 ] - [ -0.0022513200000000, 0.0002057200000000, -0.0004388100000000 ] - [ -0.0031055300000000, 0.0003998600000000, 0.0000521400000000 ] - [ -0.0029450200000000, 0.0001806000000000, 0.0001016900000000 ] - [ -0.0032024700000000, -0.0003792300000000, -0.0001492000000000 ] - [ -0.0022368400000000, -0.0001932500000000, 0.0000174700000000 ] - [ -0.0029640700000000, -0.0002198900000000, -0.0003537600000000 ] - [ -0.0031252500000000, 0.0000030700000000, -0.0004029400000000 ] - [ -0.0030854900000000, -0.0007932300000000, -0.0037752200000000 ] - [ -0.0019635400000000, -0.0007174100000000, -0.0021463000000000 ] - [ -0.0028386700000000, 0.0014593900000000, -0.0014784500000000 ] - [ -0.0022499500000000, -0.0009436300000000, -0.0012163700000000 ] - [ -0.0023679900000000, -0.0001631800000000, -0.0027622000000000 ] - [ -0.0012508400000000, -0.0000895600000000, -0.0011430400000000 ] - [ -0.0029680800000000, -0.0003198600000000, -0.0022249000000000 ] - [ -0.0035620600000000, 0.0020994300000000, -0.0024895300000000 ] - [ -0.0023776100000000, -0.0005933800000000, -0.0017439600000000 ] - [ -0.0019078800000000, 0.0004650100000000, -0.0011962900000000 ] - [ -0.0027382800000000, -0.0001349800000000, -0.0010867800000000 ] - [ -0.0016185200000000, 0.0014017600000000, -0.0010806300000000 ] - [ -0.0015140000000000, -0.0003151700000000, -0.0005674100000000 ] - [ -0.0019822900000000, -0.0013672200000000, -0.0011126100000000 ] - [ -0.0031363700000000, -0.0009192700000000, -0.0017178200000000 ] - [ -0.0020117000000000, 0.0006305200000000, -0.0017138500000000 ] - [ -0.0022733900000000, 0.0010258300000000, -0.0015281400000000 ] - [ -0.0015479700000000, 0.0004854800000000, -0.0008744900000000 ] - [ -0.0030572400000000, 0.0001030600000000, -0.0019260600000000 ] - [ -0.0018425500000000, -0.0008162000000000, -0.0016903800000000 ] - [ -0.0023545200000000, 0.0007557800000000, -0.0018369300000000 ] - [ -0.0016334300000000, 0.0002184800000000, -0.0011850000000000 ] - [ -0.0017582500000000, -0.0010880900000000, -0.0013835500000000 ] - [ -0.0029803600000000, -0.0001598900000000, -0.0016192600000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0012032200000000, 0.0011833800000000, 0.0023985300000000 ] - [ -0.0010901700000000, -0.0005757900000000, -0.0026365500000000 ] - [ -0.0033370300000000, -0.0122818200000000, -0.0014691600000000 ] - [ 0.0008993100000000, 0.0051380500000000, -0.0000720600000000 ] - [ -0.0033055600000000, -0.0115469200000000, -0.0014423700000000 ] - [ 0.0008860900000000, 0.0058926600000000, -0.0000841400000000 ] - [ -0.0010876400000000, -0.0013467400000000, -0.0026429100000000 ] - [ 0.0011968700000000, 0.0004459900000000, 0.0023966200000000 ] - [ -0.0000448200000000, -0.2144221400000000, 0.0057798400000000 ] - [ 0.0006779100000000, 0.0236162200000000, 0.0013815600000000 ] - [ -0.0003293200000000, -0.0003349400000000, -0.0001028400000000 ] - [ -0.0003254400000000, -0.0002566500000000, -0.0001093800000000 ] - [ -0.0001517300000000, -0.0000110500000000, -0.0000174400000000 ] - [ -0.0001524300000000, -0.0000049100000000, -0.0000172500000000 ] - [ -0.0004044200000000, -0.0018695200000000, -0.0000758900000000 ] - [ -0.0000190000000000, 0.0018731500000000, -0.0001529600000000 ] - [ -0.0012999000000000, 0.0409271500000000, -0.0289676800000000 ] - [ 0.0063936000000000, 0.0378939600000000, 0.0210674700000000 ] - [ 0.0026788600000000, -0.0103599300000000, -0.0010811800000000 ] - [ -0.0007811500000000, 0.0102366100000000, 0.0007740400000000 ] - [ 0.0052195300000000, 0.0377829400000000, 0.0213358800000000 ] - [ -0.0024958600000000, 0.0406680500000000, -0.0287701100000000 ] - [ 0.0042872900000000, -0.0104929300000000, -0.0012307700000000 ] - [ 0.0006240700000000, 0.0100952000000000, 0.0007119200000000 ] - [ 0.0004613400000000, -0.0014748000000000, -0.0002925700000000 ] - [ 0.0008090600000000, 0.0016607000000000, 0.0001292600000000 ] - [ -0.0024165700000000, 0.0006989800000000, -0.0016472300000000 ] - [ 0.0008012200000000, -0.0005748800000000, 0.0016411300000000 ] - [ -0.0009659100000000, -0.0016136100000000, -0.0002276200000000 ] - [ -0.0006264100000000, 0.0015171000000000, 0.0001860800000000 ] - [ 0.0022341200000000, -0.0007237700000000, 0.0015799500000000 ] - [ -0.0009849100000000, 0.0005647900000000, -0.0017105000000000 ] - [ -0.0089182000000000, -0.0053531700000000, 0.0096554800000000 ] - [ 0.0073301000000000, -0.0048284600000000, -0.0092904900000000 ] - [ 0.0027956400000000, 0.0058823700000000, -0.0049341800000000 ] - [ 0.0000588900000000, -0.0041604600000000, -0.0000314900000000 ] - [ 0.0073485600000000, -0.0052406100000000, -0.0089223400000000 ] - [ -0.0088869400000000, -0.0057303700000000, 0.0100319400000000 ] - [ 0.0031635200000000, 0.0055841800000000, -0.0058827500000000 ] - [ 0.0000540800000000, -0.0045593200000000, -0.0004885500000000 ] - [ 0.0046737200000000, -0.0052214500000000, 0.0117225700000000 ] - [ -0.0044488600000000, -0.0070843700000000, -0.0074392300000000 ] - [ -0.0005510700000000, 0.0036965300000000, -0.0001761700000000 ] - [ 0.0005078900000000, -0.0029830400000000, 0.0004904300000000 ] - [ -0.0037521300000000, -0.0064097700000000, -0.0064051300000000 ] - [ 0.0053662800000000, -0.0046002100000000, 0.0127475100000000 ] - [ -0.0013245200000000, 0.0043362500000000, -0.0011878000000000 ] - [ -0.0001954200000000, -0.0023539900000000, -0.0005114200000000 ] - [ 0.0225987700000000, 0.0284787900000000, 0.0144679900000000 ] - [ 0.0006749800000000, -0.0144966200000000, -0.0012525200000000 ] - [ 0.0005628500000000, 0.0061187800000000, -0.0024464600000000 ] - [ 0.0009410300000000, -0.0050621200000000, 0.0030361100000000 ] - [ 0.0241039100000000, 0.0284494400000000, 0.0160479200000000 ] - [ 0.0010479200000000, -0.0152993600000000, -0.0006382200000000 ] - [ 0.0005561700000000, -0.0058323500000000, 0.0024103500000000 ] - [ 0.0001359200000000, 0.0052796500000000, -0.0030414500000000 ] - [ -0.0297512200000000, 0.0422906500000000, -0.0109625400000000 ] - [ -0.0008874300000000, -0.0124632600000000, 0.0017160600000000 ] - [ -0.0015752100000000, 0.0068399400000000, 0.0042479300000000 ] - [ -0.0009188000000000, -0.0055372400000000, -0.0033556300000000 ] - [ -0.0009976300000000, -0.0127397600000000, 0.0013712600000000 ] - [ -0.0279995100000000, 0.0399854100000000, -0.0100332300000000 ] - [ -0.0015216400000000, 0.0066287900000000, 0.0045886300000000 ] - [ -0.0008271500000000, -0.0058088000000000, -0.0030428100000000 ] - [ 0.0001543900000000, 0.0006117200000000, -0.0001988500000000 ] - [ -0.0000631000000000, -0.0002168000000000, -0.0002422300000000 ] - [ 0.0007791600000000, 0.0000921900000000, 0.0003201200000000 ] - [ -0.0005261200000000, 0.0003187700000000, 0.0001326400000000 ] - [ 0.0001672600000000, 0.0002132500000000, 0.0002594900000000 ] - [ -0.0000462200000000, -0.0006145000000000, 0.0002164600000000 ] - [ -0.0005431200000000, -0.0000775400000000, -0.0003255900000000 ] - [ 0.0007642100000000, -0.0003075700000000, -0.0001373800000000 ] - [ -0.0001619900000000, 0.0011966800000000, -0.0002032900000000 ] - [ -0.0006084000000000, -0.0018256800000000, -0.0007376500000000 ] - [ 0.0020166000000000, -0.0004297900000000, 0.0013745000000000 ] - [ -0.0010733400000000, -0.0004958900000000, -0.0002318700000000 ] - [ 0.0005517200000000, 0.0018274600000000, 0.0008024000000000 ] - [ 0.0001106600000000, -0.0011961300000000, 0.0002737800000000 ] - [ -0.0017919200000000, 0.0001414100000000, -0.0012396700000000 ] - [ 0.0012992000000000, 0.0001953600000000, 0.0003672600000000 ] - [ -0.0004009700000000, 0.0012932600000000, -0.0000767400000000 ] - [ 0.0000943700000000, -0.0005255100000000, -0.0004984000000000 ] - [ 0.0001867100000000, 0.0016029700000000, -0.0000312600000000 ] - [ 0.0004729900000000, -0.0006406400000000, 0.0007460500000000 ] - [ 0.0004875100000000, -0.0012984600000000, 0.0001336300000000 ] - [ -0.0000091000000000, 0.0005140900000000, 0.0005531100000000 ] - [ -0.0002039900000000, 0.0008300300000000, -0.0006612900000000 ] - [ 0.0000785200000000, -0.0014207900000000, 0.0001165200000000 ] - [ 0.0003667200000000, 0.0007913300000000, -0.0000044000000000 ] - [ -0.0002020900000000, -0.0005244600000000, 0.0003419600000000 ] - [ 0.0004290300000000, 0.0007517300000000, 0.0003725100000000 ] - [ -0.0004200200000000, -0.0004292800000000, -0.0006277800000000 ] - [ 0.0002802800000000, 0.0005244200000000, -0.0003130800000000 ] - [ -0.0002860300000000, -0.0007960600000000, 0.0000371200000000 ] - [ -0.0003375800000000, -0.0006951700000000, -0.0003205700000000 ] - [ 0.0005159200000000, 0.0004790400000000, 0.0006790400000000 ]- atom: 9 displacement: [ -0.0043434816996541, 0.0000000000000000, 0.0090074506229437 ] forces: - [ -0.0019735400000000, -0.0014645800000000, 0.0008313300000000 ] - [ -0.0027977500000000, 0.0028113500000000, 0.0013971700000000 ] - [ 0.0041790100000000, -0.0007790700000000, -0.0042822000000000 ] - [ 0.0011599300000000, -0.0000664500000000, -0.0002621300000000 ] - [ 0.0042427000000000, -0.0000286000000000, -0.0042710400000000 ] - [ 0.0011726900000000, 0.0006860500000000, -0.0002619700000000 ] - [ -0.0028208600000000, 0.0020805200000000, 0.0014016600000000 ] - [ -0.0019896900000000, -0.0022300500000000, 0.0008319900000000 ] - [ 0.1518431100000000, 0.0052365100000000, -0.2634675000000000 ] - [ -0.0018090000000000, 0.0009504800000000, -0.0053404500000000 ] - [ -0.0008624300000000, -0.0000016800000000, 0.0192855000000000 ] - [ -0.0008541800000000, -0.0000915400000000, 0.0192769500000000 ] - [ -0.0010475700000000, 0.0000522400000000, -0.0004337200000000 ] - [ -0.0010474200000000, 0.0000484800000000, -0.0004337400000000 ] - [ -0.0005781500000000, -0.0001074800000000, -0.0001370500000000 ] - [ -0.0002756800000000, 0.0001294600000000, -0.0000994600000000 ] - [ 0.0097398600000000, -0.0105205300000000, 0.0049568000000000 ] - [ 0.0094772100000000, 0.0158806000000000, 0.0050762900000000 ] - [ -0.0615781500000000, 0.0013916500000000, 0.0298132300000000 ] - [ -0.0012181200000000, 0.0005991400000000, -0.0004465900000000 ] - [ 0.0082221200000000, 0.0156512200000000, 0.0049932500000000 ] - [ 0.0084472500000000, -0.0105748900000000, 0.0048488100000000 ] - [ -0.0604498300000000, 0.0012061300000000, 0.0300606000000000 ] - [ 0.0002245400000000, 0.0004603700000000, -0.0005296500000000 ] - [ -0.0004266800000000, -0.0001046000000000, 0.0002791000000000 ] - [ 0.0005209200000000, 0.0002977900000000, 0.0003444800000000 ] - [ -0.0013396800000000, 0.0003355700000000, -0.0010998100000000 ] - [ -0.0010685100000000, -0.0000777900000000, -0.0007477400000000 ] - [ -0.0018645600000000, -0.0002471600000000, 0.0003442300000000 ] - [ -0.0009101000000000, 0.0001571300000000, 0.0004115600000000 ] - [ 0.0003595900000000, -0.0002204500000000, -0.0008066200000000 ] - [ 0.0000887700000000, 0.0001952700000000, -0.0011581500000000 ] - [ -0.0025618300000000, 0.0042714300000000, -0.0032647700000000 ] - [ -0.0010937200000000, -0.0052982700000000, -0.0048861300000000 ] - [ -0.0543596200000000, -0.0067444300000000, 0.0859052200000000 ] - [ 0.0004521300000000, -0.0000869200000000, 0.0009686100000000 ] - [ -0.0011760800000000, -0.0057553000000000, -0.0044123400000000 ] - [ -0.0026388500000000, 0.0039104100000000, -0.0027772800000000 ] - [ -0.0591846500000000, -0.0076039100000000, 0.0908740200000000 ] - [ 0.0004221400000000, -0.0004863800000000, 0.0005260200000000 ] - [ -0.0015955600000000, -0.0005645400000000, -0.0012514500000000 ] - [ -0.0019791600000000, -0.0011890800000000, -0.0028774800000000 ] - [ 0.0152841400000000, -0.0026326600000000, 0.0023704700000000 ] - [ 0.0003681700000000, -0.0003793400000000, 0.0008901400000000 ] - [ -0.0012781500000000, -0.0005267900000000, -0.0018233800000000 ] - [ -0.0008874200000000, 0.0000468900000000, -0.0001830500000000 ] - [ 0.0146576300000000, -0.0020135400000000, 0.0013842000000000 ] - [ -0.0003449100000000, 0.0002506500000000, -0.0001043300000000 ] - [ 0.0015707600000000, 0.0057021800000000, 0.0138523500000000 ] - [ -0.0008589900000000, 0.0026858800000000, 0.0007882300000000 ] - [ 0.0103851500000000, 0.0116434500000000, -0.0116175500000000 ] - [ 0.0006588300000000, -0.0007528700000000, -0.0005259100000000 ] - [ 0.0019275100000000, 0.0048609200000000, 0.0143078900000000 ] - [ -0.0004792200000000, 0.0018633200000000, 0.0014297400000000 ] - [ 0.0002690900000000, -0.0015406000000000, -0.0011501300000000 ] - [ 0.0099855400000000, 0.0108703400000000, -0.0122605100000000 ] - [ -0.0044434600000000, -0.0020149900000000, 0.0079966600000000 ] - [ -0.0002682200000000, -0.0039601100000000, 0.0029981200000000 ] - [ 0.0088927800000000, -0.0098047500000000, -0.0150835700000000 ] - [ 0.0003062800000000, 0.0004214800000000, -0.0014103100000000 ] - [ -0.0003713700000000, -0.0041942200000000, 0.0026941600000000 ] - [ -0.0047116100000000, -0.0020240100000000, 0.0075500800000000 ] - [ 0.0089737100000000, -0.0100726900000000, -0.0147664900000000 ] - [ 0.0003917300000000, 0.0001618500000000, -0.0010967500000000 ] - [ 0.0005027600000000, 0.0002419500000000, -0.0002940100000000 ] - [ 0.0001835500000000, 0.0001490600000000, -0.0002845800000000 ] - [ 0.0003976100000000, 0.0001622600000000, 0.0003517600000000 ] - [ 0.0002850500000000, 0.0002015300000000, 0.0003194300000000 ] - [ 0.0005208200000000, -0.0001559400000000, 0.0001623500000000 ] - [ 0.0001985100000000, -0.0002490500000000, 0.0001724700000000 ] - [ 0.0002730400000000, -0.0001966100000000, -0.0001409800000000 ] - [ 0.0003867400000000, -0.0002354300000000, -0.0001081000000000 ] - [ 0.0001744900000000, -0.0001629400000000, -0.0011292900000000 ] - [ -0.0002953500000000, -0.0003501800000000, -0.0008767700000000 ] - [ 0.0006640200000000, -0.0009241200000000, 0.0016698700000000 ] - [ 0.0004222900000000, 0.0000661300000000, 0.0012936500000000 ] - [ 0.0008960700000000, 0.0004671300000000, -0.0001298400000000 ] - [ 0.0004190100000000, 0.0002795300000000, 0.0001248600000000 ] - [ -0.0002895400000000, 0.0006956800000000, 0.0002836900000000 ] - [ -0.0000481300000000, -0.0002912400000000, 0.0006559100000000 ] - [ 0.0004033900000000, 0.0005761100000000, -0.0002497600000000 ] - [ 0.0001647000000000, 0.0000523300000000, -0.0003317000000000 ] - [ 0.0002255200000000, 0.0003767300000000, 0.0005543500000000 ] - [ 0.0002597900000000, 0.0000197800000000, 0.0006507200000000 ] - [ 0.0005580900000000, -0.0007253900000000, 0.0002982300000000 ] - [ 0.0007979700000000, -0.0001980900000000, 0.0003806300000000 ] - [ -0.0001622700000000, -0.0003967100000000, -0.0000758100000000 ] - [ -0.0001302300000000, -0.0007540100000000, 0.0000193500000000 ] - [ 0.0007410200000000, 0.0000715700000000, 0.0002101100000000 ] - [ 0.0003231000000000, 0.0001928700000000, 0.0001858300000000 ] - [ 0.0000252500000000, 0.0003178400000000, 0.0001395100000000 ] - [ -0.0000370400000000, 0.0002840100000000, 0.0000973900000000 ] - [ 0.0006589600000000, -0.0001981000000000, -0.0000971400000000 ] - [ 0.0002378100000000, -0.0000758400000000, -0.0001212700000000 ] - [ 0.0000494700000000, 0.0000144300000000, 0.0004034700000000 ] - [ 0.0001149700000000, 0.0000461900000000, 0.0004460700000000 ]- atom: 17 displacement: [ 0.0099996780069410, 0.0000000000000000, -0.0000802480996670 ] forces: - [ 0.0061987800000000, 0.0006649900000000, 0.0021185700000000 ] - [ 0.0029992700000000, 0.0001230300000000, 0.0008668900000000 ] - [ 0.0020298300000000, -0.0008971300000000, 0.0020702800000000 ] - [ 0.0027344100000000, 0.0002913500000000, 0.0023372500000000 ] - [ 0.0117114900000000, 0.0193099100000000, -0.0045327500000000 ] - [ 0.0034944900000000, -0.0092169000000000, -0.0027051600000000 ] - [ -0.0074467700000000, 0.0005925700000000, 0.0080282200000000 ] - [ -0.0028884400000000, -0.0003187200000000, -0.0003436300000000 ] - [ -0.0147529600000000, -0.0016936100000000, 0.0029728000000000 ] - [ -0.0196286800000000, 0.0056704700000000, 0.0003609100000000 ] - [ 0.0399905000000000, -0.0034878200000000, -0.0489456400000000 ] - [ -0.0035243000000000, 0.0000838400000000, -0.0022491600000000 ] - [ 0.0053547700000000, -0.0002511800000000, 0.0013165800000000 ] - [ 0.0032615600000000, 0.0000904400000000, 0.0013538800000000 ] - [ 0.0049137400000000, 0.0016769600000000, 0.0016832500000000 ] - [ 0.0046569100000000, -0.0014952800000000, 0.0018561100000000 ] - [ -0.6739769100000000, -0.0298552000000000, -0.0580904600000000 ] - [ -0.0067004900000000, -0.0001321900000000, 0.0017566200000000 ] - [ 0.0033465000000000, -0.0128748200000000, 0.0020290500000000 ] - [ 0.0033614300000000, 0.0120811000000000, 0.0044889600000000 ] - [ 0.0025091500000000, -0.0033034800000000, 0.0029025000000000 ] - [ -0.0008313200000000, 0.0004279100000000, 0.0002351100000000 ] - [ 0.0018610300000000, -0.0071655100000000, -0.0111149400000000 ] - [ 0.0050432500000000, 0.0101185200000000, -0.0088091300000000 ] - [ 0.0043191500000000, 0.0003706400000000, 0.0017886300000000 ] - [ 0.0043207500000000, 0.0002170000000000, 0.0020551100000000 ] - [ 0.0069927700000000, -0.0011063900000000, 0.0037827300000000 ] - [ 0.0004457700000000, 0.0010336200000000, -0.0008479400000000 ] - [ 0.0026227000000000, 0.0020674700000000, 0.0039414900000000 ] - [ 0.0019849400000000, -0.0019246200000000, 0.0029464400000000 ] - [ 0.0046620400000000, -0.0005701900000000, 0.0030018900000000 ] - [ 0.0035462600000000, -0.0000715200000000, 0.0020435000000000 ] - [ 0.3231986800000000, 0.0101962300000000, -0.0569495400000000 ] - [ 0.0048534100000000, 0.0002833100000000, -0.0012852400000000 ] - [ 0.0030745100000000, 0.0072796400000000, -0.0046495200000000 ] - [ 0.0045668500000000, -0.0065082000000000, -0.0052149400000000 ] - [ -0.0010037400000000, 0.0002148500000000, 0.0023973400000000 ] - [ 0.0001551400000000, -0.0002165900000000, 0.0010106000000000 ] - [ -0.0029827300000000, -0.0001481400000000, 0.0050591600000000 ] - [ -0.0038602000000000, -0.0005990200000000, 0.0064148600000000 ] - [ 0.1929703000000000, 0.0306883200000000, 0.1563120900000000 ] - [ 0.0018188600000000, -0.0000270500000000, -0.0004467000000000 ] - [ -0.0019329300000000, 0.0021584000000000, -0.0021790500000000 ] - [ -0.0017267100000000, -0.0017057700000000, -0.0022823300000000 ] - [ -0.0015939100000000, 0.0008749200000000, 0.0002372000000000 ] - [ -0.0002770000000000, 0.0001430800000000, 0.0001824300000000 ] - [ 0.0028296600000000, 0.0002240000000000, 0.0064616400000000 ] - [ 0.0015219500000000, -0.0021653300000000, 0.0050902500000000 ] - [ 0.0024153300000000, -0.0020121800000000, -0.0002438900000000 ] - [ 0.0694372000000000, -0.0354223400000000, -0.0132522400000000 ] - [ -0.0070948800000000, 0.0090096900000000, -0.0018121900000000 ] - [ 0.0001196100000000, -0.0030106000000000, 0.0011988400000000 ] - [ 0.0025979100000000, 0.0025678200000000, 0.0008507900000000 ] - [ 0.0005186500000000, -0.0015356300000000, -0.0004347700000000 ] - [ 0.0039189700000000, -0.0119239400000000, 0.0154112800000000 ] - [ 0.0008363500000000, 0.0011061500000000, 0.0014948400000000 ] - [ 0.0605469600000000, 0.0132710300000000, -0.0119118400000000 ] - [ 0.0017632100000000, 0.0042331400000000, -0.0000972200000000 ] - [ -0.0000356400000000, 0.0036121100000000, 0.0016622700000000 ] - [ -0.0071588500000000, -0.0086299200000000, -0.0026210400000000 ] - [ 0.0020458600000000, -0.0042156100000000, -0.0030149600000000 ] - [ 0.0004039500000000, 0.0005653400000000, -0.0007183000000000 ] - [ 0.0047288600000000, 0.0134881500000000, 0.0148396000000000 ] - [ 0.0006481500000000, -0.0016060100000000, 0.0017037900000000 ] - [ -0.0023945600000000, -0.0000948100000000, -0.0002505600000000 ] - [ -0.0023835300000000, 0.0003710400000000, -0.0002797500000000 ] - [ -0.0038332400000000, 0.0004647900000000, 0.0001472500000000 ] - [ -0.0011820700000000, 0.0000557600000000, 0.0003400200000000 ] - [ -0.0021603900000000, -0.0006381600000000, -0.0002701600000000 ] - [ -0.0016546200000000, 0.0001315600000000, -0.0001740300000000 ] - [ -0.0023795300000000, -0.0000576500000000, -0.0006635500000000 ] - [ -0.0017529000000000, -0.0002018300000000, -0.0004292300000000 ] - [ -0.0023249600000000, -0.0004923400000000, -0.0018074800000000 ] - [ -0.0024680300000000, -0.0008777300000000, -0.0019226000000000 ] - [ -0.0048855400000000, 0.0000662300000000, -0.0003699500000000 ] - [ 0.0001673600000000, -0.0003662000000000, 0.0012101500000000 ] - [ -0.0017969100000000, -0.0026172600000000, -0.0031847600000000 ] - [ -0.0005604200000000, 0.0026102300000000, -0.0018986400000000 ] - [ -0.0026520900000000, 0.0007559500000000, -0.0028557000000000 ] - [ -0.0019483100000000, 0.0006285600000000, -0.0020950800000000 ] - [ -0.0021684400000000, 0.0001856900000000, -0.0013001700000000 ] - [ -0.0016731500000000, 0.0001746100000000, -0.0011196300000000 ] - [ -0.0012794300000000, -0.0009754900000000, 0.0002285000000000 ] - [ -0.0026548600000000, 0.0023545800000000, -0.0010901800000000 ] - [ -0.0013003100000000, 0.0003244900000000, -0.0006550600000000 ] - [ -0.0005322700000000, -0.0022120900000000, -0.0012402100000000 ] - [ -0.0019424000000000, 0.0000925700000000, -0.0015667200000000 ] - [ -0.0015736100000000, -0.0001764100000000, -0.0011781500000000 ] - [ -0.0014313800000000, 0.0003999000000000, -0.0007671400000000 ] - [ -0.0019022200000000, 0.0006501000000000, -0.0010612300000000 ] - [ -0.0030450100000000, -0.0012756800000000, -0.0019299300000000 ] - [ -0.0008290000000000, 0.0004256200000000, -0.0002385400000000 ] - [ -0.0016591800000000, -0.0001540600000000, -0.0013637600000000 ] - [ -0.0006482000000000, 0.0010853200000000, -0.0015441700000000 ] - [ -0.0017613800000000, -0.0006148300000000, -0.0013101000000000 ] - [ -0.0013048300000000, -0.0006675500000000, -0.0008706900000000 ]- atom: 17 displacement: [ -0.0099996780069410, 0.0000000000000000, 0.0000802480996670 ] forces: - [ -0.0062137900000000, 0.0000883900000000, -0.0021285700000000 ] - [ -0.0030090300000000, 0.0006291700000000, -0.0008705000000000 ] - [ -0.0020387600000000, 0.0001417700000000, -0.0020742400000000 ] - [ -0.0027389800000000, -0.0010386700000000, -0.0023407300000000 ] - [ -0.0117864500000000, -0.0188052600000000, 0.0045340000000000 ] - [ -0.0034839800000000, 0.0100611200000000, 0.0027078800000000 ] - [ 0.0074720200000000, -0.0013505500000000, -0.0080069500000000 ] - [ 0.0028994100000000, -0.0004318000000000, 0.0003549200000000 ] - [ 0.0146784500000000, 0.0016374300000000, -0.0029379100000000 ] - [ 0.0195432700000000, -0.0056008700000000, -0.0003083700000000 ] - [ -0.0396112900000000, 0.0034963500000000, 0.0486710600000000 ] - [ 0.0035196000000000, -0.0000851900000000, 0.0022416800000000 ] - [ -0.0053704000000000, 0.0002489700000000, -0.0013066900000000 ] - [ -0.0032653900000000, -0.0000898300000000, -0.0013541600000000 ] - [ -0.0049300100000000, -0.0016969400000000, -0.0016955900000000 ] - [ -0.0046742400000000, 0.0015138400000000, -0.0018703500000000 ] - [ 0.6560533400000000, 0.0304939900000000, 0.0733468100000000 ] - [ 0.0081153600000000, 0.0002768600000000, -0.0017844300000000 ] - [ -0.0046986800000000, 0.0130421300000000, -0.0020158400000000 ] - [ -0.0047232500000000, -0.0119654500000000, -0.0044932800000000 ] - [ -0.0039937300000000, 0.0031227100000000, -0.0028025000000000 ] - [ -0.0006099000000000, -0.0005703300000000, -0.0001819500000000 ] - [ -0.0003872000000000, 0.0070068900000000, 0.0110710200000000 ] - [ -0.0035651100000000, -0.0102608300000000, 0.0087701300000000 ] - [ -0.0029015700000000, -0.0002329800000000, -0.0018527600000000 ] - [ -0.0029040900000000, -0.0000719600000000, -0.0021204000000000 ] - [ -0.0084950700000000, 0.0012599700000000, -0.0037757700000000 ] - [ -0.0018758400000000, -0.0008948800000000, 0.0009188600000000 ] - [ -0.0040517500000000, -0.0022167600000000, -0.0038870900000000 ] - [ -0.0034114000000000, 0.0017883300000000, -0.0028926100000000 ] - [ -0.0032386100000000, 0.0004267600000000, -0.0030700100000000 ] - [ -0.0021217800000000, -0.0000692100000000, -0.0021101900000000 ] - [ -0.3009528900000000, -0.0089440300000000, 0.0509357600000000 ] - [ -0.0048619300000000, 0.0001158700000000, 0.0008244400000000 ] - [ -0.0030712700000000, -0.0068333700000000, 0.0050803400000000 ] - [ -0.0045532100000000, 0.0068734100000000, 0.0056443500000000 ] - [ 0.0010527900000000, -0.0006085500000000, -0.0019311800000000 ] - [ -0.0001298700000000, -0.0001815400000000, -0.0005525000000000 ] - [ 0.0029316200000000, -0.0002695000000000, -0.0054717200000000 ] - [ 0.0038093600000000, 0.0002111700000000, -0.0068208200000000 ] - [ -0.1979507500000000, -0.0329695000000000, -0.1655342700000000 ] - [ -0.0025470000000000, -0.0006084900000000, -0.0005783900000000 ] - [ 0.0026477800000000, -0.0027975200000000, 0.0032052500000000 ] - [ 0.0024434700000000, 0.0010752900000000, 0.0033127700000000 ] - [ 0.0023196500000000, -0.0002361000000000, 0.0007664300000000 ] - [ 0.0009988300000000, 0.0004883700000000, 0.0008291300000000 ] - [ -0.0035624400000000, 0.0004150900000000, -0.0075093200000000 ] - [ -0.0022575700000000, 0.0027994200000000, -0.0061308500000000 ] - [ -0.0028263000000000, 0.0027533400000000, -0.0004113100000000 ] - [ -0.0692604100000000, 0.0356615600000000, 0.0122374600000000 ] - [ 0.0075619800000000, -0.0083103300000000, 0.0025016400000000 ] - [ 0.0002730500000000, 0.0037982300000000, -0.0005584500000000 ] - [ -0.0021658200000000, -0.0033253300000000, -0.0002130800000000 ] - [ -0.0001156400000000, 0.0007525700000000, 0.0010679000000000 ] - [ -0.0043920100000000, 0.0111821100000000, -0.0160864200000000 ] - [ -0.0012425500000000, -0.0018972400000000, -0.0021295700000000 ] - [ -0.0600091000000000, -0.0120087900000000, 0.0112885000000000 ] - [ -0.0016945400000000, -0.0039118000000000, 0.0003863600000000 ] - [ -0.0000497600000000, -0.0033480000000000, -0.0019620300000000 ] - [ 0.0071551000000000, 0.0089924000000000, 0.0023628100000000 ] - [ -0.0020944300000000, 0.0039155800000000, 0.0026641800000000 ] - [ -0.0004806800000000, -0.0008308800000000, 0.0004130600000000 ] - [ -0.0047110500000000, -0.0137993800000000, -0.0145475100000000 ] - [ -0.0005759800000000, 0.0013467500000000, -0.0013977500000000 ] - [ 0.0023865000000000, 0.0004964800000000, -0.0002074000000000 ] - [ 0.0023765100000000, 0.0000246600000000, -0.0001778200000000 ] - [ 0.0038861300000000, -0.0000685500000000, 0.0003086200000000 ] - [ 0.0012042000000000, 0.0003434300000000, 0.0001148000000000 ] - [ 0.0021741800000000, 0.0002420400000000, 0.0007300800000000 ] - [ 0.0016701600000000, -0.0005335600000000, 0.0006358100000000 ] - [ 0.0023640300000000, -0.0003406300000000, 0.0002101700000000 ] - [ 0.0017383600000000, -0.0001973600000000, -0.0000263500000000 ] - [ 0.0016135900000000, -0.0001366300000000, 0.0008023300000000 ] - [ 0.0017576800000000, 0.0002476500000000, 0.0009178600000000 ] - [ 0.0056842000000000, -0.0006928300000000, 0.0013667300000000 ] - [ 0.0005465000000000, -0.0002661100000000, -0.0002073700000000 ] - [ 0.0025064000000000, 0.0032512000000000, 0.0042079800000000 ] - [ 0.0012714900000000, -0.0019882500000000, 0.0029152400000000 ] - [ 0.0019372100000000, -0.0001246600000000, 0.0018510700000000 ] - [ 0.0012341600000000, 0.0000018400000000, 0.0010900500000000 ] - [ 0.0017770100000000, 0.0005971600000000, 0.0006702400000000 ] - [ 0.0012795900000000, 0.0006038900000000, 0.0004881800000000 ] - [ 0.0016794300000000, 0.0017634600000000, 0.0004024500000000 ] - [ 0.0030732000000000, -0.0015953000000000, 0.0017358500000000 ] - [ 0.0016937500000000, -0.0011056400000000, 0.0012841500000000 ] - [ 0.0009275200000000, 0.0014358100000000, 0.0018730300000000 ] - [ 0.0015510200000000, -0.0008709400000000, 0.0009383600000000 ] - [ 0.0011800200000000, -0.0006059500000000, 0.0005491500000000 ] - [ 0.0015164300000000, -0.0001323400000000, 0.0010750500000000 ] - [ 0.0019887100000000, -0.0003864800000000, 0.0013707200000000 ] - [ 0.0029853800000000, 0.0015599100000000, 0.0016392800000000 ] - [ 0.0007484300000000, -0.0001651800000000, -0.0000706300000000 ] - [ 0.0015764400000000, -0.0001090600000000, 0.0010503600000000 ] - [ 0.0005660800000000, -0.0013549900000000, 0.0012381300000000 ] - [ 0.0018476800000000, 0.0003498700000000, 0.0016225700000000 ] - [ 0.0013885000000000, 0.0004030500000000, 0.0011807000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005673100000000, -0.0012348400000000, -0.0000453100000000 ] - [ -0.0000228500000000, 0.0021707400000000, 0.0002221000000000 ] - [ -0.0013805500000000, 0.0007481400000000, -0.0011670500000000 ] - [ 0.0019057900000000, -0.0005005000000000, 0.0016518600000000 ] - [ 0.0216195400000000, 0.0120404700000000, 0.0055914700000000 ] - [ -0.0155436800000000, 0.0114962100000000, -0.0056572800000000 ] - [ 0.0001684300000000, -0.0045137100000000, 0.0035303500000000 ] - [ -0.0009813100000000, 0.0035135300000000, -0.0003154500000000 ] - [ -0.0237737300000000, 0.0407141500000000, -0.0230451100000000 ] - [ 0.0321624800000000, 0.0379672700000000, 0.0331585900000000 ] - [ 0.0000944700000000, -0.0104220100000000, -0.0013887200000000 ] - [ 0.0003613200000000, 0.0101677900000000, -0.0004265600000000 ] - [ 0.0007707000000000, -0.0015434000000000, 0.0001755900000000 ] - [ -0.0001338200000000, 0.0015876900000000, 0.0001886300000000 ] - [ 0.0015206800000000, 0.0006340800000000, 0.0004398700000000 ] - [ -0.0008969500000000, -0.0006522900000000, -0.0002661900000000 ] - [ -0.0264679100000000, -0.5334677000000000, -0.0307348800000000 ] - [ 0.0005047700000000, 0.0239344600000000, -0.0018850800000000 ] - [ -0.0126728200000000, -0.0013292600000000, 0.0035002800000000 ] - [ 0.0122565600000000, -0.0013768500000000, -0.0034332000000000 ] - [ -0.0039307000000000, -0.0207495700000000, 0.0017613800000000 ] - [ -0.0002207900000000, 0.0087763500000000, -0.0004174200000000 ] - [ 0.0077750800000000, 0.0052918900000000, -0.0062694900000000 ] - [ -0.0094070900000000, -0.0000398300000000, 0.0071755100000000 ] - [ 0.0008559000000000, 0.0000782300000000, -0.0003185900000000 ] - [ 0.0010200000000000, 0.0000754700000000, 0.0005215300000000 ] - [ 0.0004784000000000, -0.0039665500000000, 0.0007547800000000 ] - [ -0.0016924300000000, 0.0042361900000000, -0.0011595300000000 ] - [ 0.0014435400000000, 0.0015878800000000, 0.0028908800000000 ] - [ -0.0025982100000000, -0.0020704100000000, -0.0026909500000000 ] - [ 0.0012144200000000, -0.0013385300000000, 0.0002446100000000 ] - [ 0.0007150800000000, 0.0011662200000000, 0.0000030400000000 ] - [ 0.0088494400000000, 0.0431310000000000, -0.0009012200000000 ] - [ -0.0002288100000000, -0.0042525200000000, 0.0000289100000000 ] - [ 0.0130152000000000, -0.0017234200000000, -0.0038848700000000 ] - [ -0.0149076600000000, -0.0016177200000000, 0.0043114400000000 ] - [ 0.0007684500000000, 0.0045281800000000, 0.0020781000000000 ] - [ -0.0002556800000000, -0.0030531500000000, 0.0001402900000000 ] - [ -0.0042902700000000, -0.0043737900000000, 0.0063085200000000 ] - [ 0.0063815500000000, -0.0033914300000000, -0.0111083600000000 ] - [ 0.0331260000000000, 0.0642781100000000, 0.0372579100000000 ] - [ -0.0008222100000000, -0.0061403700000000, -0.0002510700000000 ] - [ 0.0034320800000000, -0.0006391300000000, 0.0007355100000000 ] - [ -0.0030169000000000, 0.0003103600000000, 0.0000592900000000 ] - [ 0.0007149900000000, 0.0042384300000000, -0.0005534300000000 ] - [ 0.0000472400000000, -0.0016282100000000, 0.0004614300000000 ] - [ -0.0033774200000000, -0.0016906700000000, 0.0027991600000000 ] - [ 0.0035232700000000, -0.0012094200000000, -0.0038091600000000 ] - [ -0.0001853500000000, -0.0175877800000000, -0.0038775100000000 ] - [ -0.0472369200000000, 0.2058374600000000, 0.0848065700000000 ] - [ 0.0006230600000000, 0.0043481300000000, -0.0010502000000000 ] - [ -0.0027065000000000, -0.0029448400000000, 0.0019902100000000 ] - [ 0.0065323800000000, 0.0067287600000000, 0.0078893800000000 ] - [ -0.0008669900000000, -0.0049063900000000, -0.0020988400000000 ] - [ 0.0004314900000000, 0.0049888800000000, -0.0020684800000000 ] - [ -0.0013226900000000, -0.0056968000000000, 0.0020013100000000 ] - [ 0.0205186500000000, 0.1504625000000000, -0.0999436700000000 ] - [ 0.0006961100000000, -0.0174418300000000, 0.0048194500000000 ] - [ 0.0022256100000000, -0.0029465300000000, -0.0018387000000000 ] - [ -0.0009860300000000, 0.0041239300000000, 0.0013689800000000 ] - [ -0.0065393000000000, 0.0109616100000000, -0.0098094800000000 ] - [ 0.0007842800000000, -0.0050164500000000, 0.0024286500000000 ] - [ 0.0012161700000000, 0.0034201500000000, 0.0017926100000000 ] - [ 0.0011505000000000, -0.0045904000000000, -0.0018964500000000 ] - [ -0.0003267100000000, 0.0001143300000000, -0.0001585000000000 ] - [ 0.0000260600000000, 0.0002767800000000, -0.0003091600000000 ] - [ -0.0005955900000000, 0.0008278500000000, 0.0001307800000000 ] - [ 0.0003574000000000, -0.0004791300000000, 0.0003276900000000 ] - [ -0.0009689900000000, -0.0004957300000000, -0.0000894200000000 ] - [ 0.0007596500000000, 0.0001384400000000, 0.0005709800000000 ] - [ -0.0003356500000000, 0.0001826000000000, -0.0003046200000000 ] - [ -0.0000282800000000, -0.0005776000000000, -0.0001911600000000 ] - [ -0.0002908800000000, -0.0004051500000000, -0.0002964600000000 ] - [ -0.0006678400000000, -0.0002534900000000, -0.0008642200000000 ] - [ -0.0008177300000000, 0.0028458700000000, 0.0001723400000000 ] - [ 0.0015811600000000, -0.0028412300000000, 0.0007530400000000 ] - [ -0.0009296300000000, -0.0002166300000000, -0.0020302600000000 ] - [ 0.0020012300000000, 0.0011032200000000, 0.0033997800000000 ] - [ -0.0006906600000000, 0.0010828100000000, -0.0007447400000000 ] - [ -0.0003117800000000, -0.0003585000000000, -0.0005513700000000 ] - [ -0.0004051100000000, 0.0006848700000000, -0.0003407500000000 ] - [ -0.0002141400000000, 0.0000682500000000, -0.0004187800000000 ] - [ -0.0013294900000000, -0.0024525300000000, 0.0006198800000000 ] - [ 0.0012404400000000, 0.0029472300000000, 0.0000865800000000 ] - [ 0.0002000900000000, 0.0014281100000000, 0.0009403200000000 ] - [ -0.0000455200000000, -0.0020117800000000, -0.0005529000000000 ] - [ -0.0002999500000000, 0.0002277400000000, -0.0006143100000000 ] - [ -0.0003174100000000, -0.0009934300000000, -0.0001427600000000 ] - [ 0.0000046100000000, -0.0002289900000000, 0.0002493900000000 ] - [ -0.0001592800000000, 0.0005499100000000, -0.0001002800000000 ] - [ -0.0018604400000000, 0.0014730600000000, -0.0002846500000000 ] - [ 0.0017864600000000, -0.0014709700000000, 0.0001886000000000 ] - [ -0.0008986200000000, 0.0004509000000000, -0.0011552700000000 ] - [ 0.0006441500000000, -0.0007723300000000, 0.0007671100000000 ] - [ -0.0001698700000000, 0.0004724200000000, 0.0002632500000000 ] - [ 0.0000568900000000, -0.0008048500000000, -0.0000960300000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005779400000000, 0.0019822500000000, 0.0000419100000000 ] - [ 0.0000199600000000, -0.0014191200000000, -0.0002224900000000 ] - [ 0.0013764900000000, -0.0014945900000000, 0.0011663700000000 ] - [ -0.0019090100000000, -0.0002522700000000, -0.0016530700000000 ] - [ -0.0218195700000000, -0.0113601900000000, -0.0055731100000000 ] - [ 0.0154658200000000, -0.0106934400000000, 0.0056718500000000 ] - [ -0.0001406900000000, 0.0037817400000000, -0.0035304400000000 ] - [ 0.0009865200000000, -0.0042634400000000, 0.0003084100000000 ] - [ 0.0238627700000000, -0.0408794700000000, 0.0233459400000000 ] - [ -0.0320357200000000, -0.0377077600000000, -0.0328064200000000 ] - [ -0.0001362900000000, 0.0104311500000000, 0.0013846400000000 ] - [ -0.0003493100000000, -0.0101622100000000, 0.0004072200000000 ] - [ -0.0007723700000000, 0.0015456800000000, -0.0001770000000000 ] - [ 0.0001272100000000, -0.0015888000000000, -0.0001908800000000 ] - [ -0.0015282900000000, -0.0006291500000000, -0.0004410700000000 ] - [ 0.0008914500000000, 0.0006467300000000, 0.0002653700000000 ] - [ 0.0341365400000000, 0.5273926900000000, 0.0134916100000000 ] - [ 0.0009438200000000, -0.0238075700000000, 0.0018068000000000 ] - [ 0.0113174500000000, 0.0015188400000000, -0.0034811500000000 ] - [ -0.0136060800000000, 0.0014709500000000, 0.0034435700000000 ] - [ 0.0024667400000000, 0.0205839500000000, -0.0017144100000000 ] - [ -0.0012125900000000, -0.0089189100000000, 0.0004786200000000 ] - [ -0.0062965600000000, -0.0054143500000000, 0.0062122200000000 ] - [ 0.0108572800000000, -0.0001583400000000, -0.0072367900000000 ] - [ 0.0005724400000000, 0.0000668500000000, 0.0002569600000000 ] - [ 0.0004077500000000, 0.0000638800000000, -0.0005830600000000 ] - [ -0.0019005600000000, 0.0041102000000000, -0.0006896300000000 ] - [ 0.0002545800000000, -0.0040949300000000, 0.0012184800000000 ] - [ -0.0028883100000000, -0.0017263000000000, -0.0028520000000000 ] - [ 0.0011580000000000, 0.0019149100000000, 0.0027365900000000 ] - [ 0.0002137300000000, 0.0011967600000000, -0.0003069100000000 ] - [ 0.0007127600000000, -0.0013091200000000, -0.0000633300000000 ] - [ -0.0108141700000000, -0.0428484400000000, 0.0010664800000000 ] - [ 0.0001931000000000, 0.0046530200000000, -0.0004760900000000 ] - [ -0.0130418200000000, 0.0021139300000000, 0.0043140400000000 ] - [ 0.0148741900000000, 0.0020267900000000, -0.0038839900000000 ] - [ -0.0007404000000000, -0.0049259300000000, -0.0016227400000000 ] - [ 0.0002797200000000, 0.0026534800000000, 0.0003134400000000 ] - [ 0.0042265900000000, 0.0039305400000000, -0.0066945800000000 ] - [ -0.0064264100000000, 0.0030109200000000, 0.0107216200000000 ] - [ -0.0329320500000000, -0.0640600000000000, -0.0370017700000000 ] - [ 0.0001018600000000, 0.0055070000000000, -0.0007594900000000 ] - [ -0.0027257500000000, 0.0000007300000000, 0.0002799500000000 ] - [ 0.0037237500000000, -0.0009322500000000, 0.0009572300000000 ] - [ 0.0000101400000000, -0.0036045100000000, 0.0015649700000000 ] - [ 0.0006690500000000, 0.0022572000000000, 0.0005446900000000 ] - [ 0.0026489100000000, 0.0023135800000000, -0.0038289600000000 ] - [ -0.0042521600000000, 0.0018566400000000, 0.0027840600000000 ] - [ -0.0002414200000000, 0.0183990200000000, 0.0032182000000000 ] - [ 0.0432729000000000, -0.1929604000000000, -0.0782382800000000 ] - [ -0.0001948000000000, -0.0036262800000000, 0.0017093600000000 ] - [ 0.0030923700000000, 0.0037320900000000, -0.0013517800000000 ] - [ -0.0060945800000000, -0.0074925100000000, -0.0072335700000000 ] - [ 0.0012580000000000, 0.0041282100000000, 0.0027235300000000 ] - [ -0.0008462600000000, -0.0057104200000000, 0.0013916800000000 ] - [ 0.0009114300000000, 0.0048986500000000, -0.0026248900000000 ] - [ -0.0220048100000000, -0.1569212100000000, 0.1077470200000000 ] - [ -0.0006337700000000, 0.0177462100000000, -0.0045407900000000 ] - [ -0.0023138900000000, 0.0032042000000000, 0.0015356600000000 ] - [ 0.0009355500000000, -0.0037965400000000, -0.0016479300000000 ] - [ 0.0064825000000000, -0.0112276100000000, 0.0095030400000000 ] - [ -0.0008715400000000, 0.0047503300000000, -0.0027419500000000 ] - [ -0.0011604400000000, -0.0037420300000000, -0.0015114400000000 ] - [ -0.0010813400000000, 0.0043396600000000, 0.0022185600000000 ] - [ 0.0003078700000000, 0.0002828200000000, -0.0002974400000000 ] - [ -0.0000441200000000, 0.0001229700000000, -0.0001464600000000 ] - [ 0.0006148600000000, -0.0004291800000000, 0.0003233800000000 ] - [ -0.0003308500000000, 0.0008782600000000, 0.0001284300000000 ] - [ 0.0009953400000000, 0.0000957500000000, 0.0005471700000000 ] - [ -0.0007343500000000, -0.0005352400000000, -0.0001133300000000 ] - [ 0.0003167500000000, -0.0005814300000000, -0.0001508800000000 ] - [ 0.0000113200000000, 0.0001794800000000, -0.0002647700000000 ] - [ -0.0004239300000000, -0.0002254900000000, -0.0007099300000000 ] - [ -0.0000465100000000, -0.0003743500000000, -0.0001422200000000 ] - [ 0.0015327800000000, -0.0034799800000000, 0.0008343200000000 ] - [ -0.0008589400000000, 0.0022082400000000, 0.0002546100000000 ] - [ 0.0016601200000000, 0.0008488000000000, 0.0030635300000000 ] - [ -0.0012739000000000, -0.0004673600000000, -0.0023743300000000 ] - [ -0.0000242800000000, -0.0004519600000000, -0.0002616000000000 ] - [ -0.0004046100000000, 0.0009885100000000, -0.0004564900000000 ] - [ 0.0000109600000000, 0.0000927000000000, -0.0002910900000000 ] - [ -0.0001808100000000, 0.0007126100000000, -0.0002122700000000 ] - [ 0.0017326000000000, 0.0032330000000000, 0.0000145200000000 ] - [ -0.0008454700000000, -0.0021621600000000, 0.0005444600000000 ] - [ 0.0001936800000000, -0.0021997500000000, -0.0003054800000000 ] - [ 0.0004444700000000, 0.0012361100000000, 0.0011910400000000 ] - [ -0.0000938500000000, -0.0010068900000000, -0.0000172700000000 ] - [ -0.0000760900000000, 0.0002155200000000, -0.0004886700000000 ] - [ 0.0000790700000000, 0.0004945200000000, 0.0000596300000000 ] - [ 0.0002426000000000, -0.0002813800000000, 0.0004075500000000 ] - [ 0.0017816300000000, -0.0012127900000000, -0.0000240200000000 ] - [ -0.0018622000000000, 0.0017385900000000, -0.0004931200000000 ] - [ 0.0008177000000000, -0.0007249200000000, 0.0008532600000000 ] - [ -0.0007236000000000, 0.0005058800000000, -0.0010711800000000 ] - [ 0.0002528000000000, -0.0007389000000000, 0.0000446600000000 ] - [ 0.0000265000000000, 0.0005373000000000, 0.0004038600000000 ]- atom: 17 displacement: [ -0.0043434816996541, 0.0000000000000000, 0.0090074506229437 ] forces: - [ -0.0020352100000000, 0.0003089600000000, 0.0004453200000000 ] - [ 0.0001031100000000, 0.0004058600000000, 0.0005713600000000 ] - [ 0.0018636900000000, -0.0008241900000000, 0.0002403600000000 ] - [ 0.0016329600000000, -0.0000395100000000, -0.0000790600000000 ] - [ -0.0078082100000000, -0.0003127000000000, -0.0127980300000000 ] - [ -0.0065187800000000, 0.0023864600000000, -0.0051271700000000 ] - [ 0.0011025700000000, 0.0020859400000000, 0.0168896600000000 ] - [ -0.0008479100000000, -0.0006903200000000, -0.0004377400000000 ] - [ 0.0221362600000000, -0.0252450300000000, 0.0111805100000000 ] - [ 0.0203354100000000, 0.0166239700000000, 0.0105157600000000 ] - [ -0.0441259400000000, 0.0025508200000000, 0.0380254900000000 ] - [ 0.0003852500000000, -0.0006996100000000, -0.0000523200000000 ] - [ 0.0009991900000000, -0.0001246000000000, 0.0013490500000000 ] - [ 0.0003798200000000, 0.0001026800000000, 0.0006548300000000 ] - [ 0.0007276700000000, 0.0007722500000000, -0.0004757000000000 ] - [ 0.0003349700000000, -0.0007904900000000, -0.0004441800000000 ] - [ 0.2237125900000000, -0.0051565100000000, -0.5038439200000000 ] - [ 0.0054514500000000, -0.0014965100000000, -0.0078044800000000 ] - [ 0.0015614500000000, 0.0087988400000000, -0.0020588200000000 ] - [ -0.0006704900000000, -0.0082940600000000, -0.0031292400000000 ] - [ 0.0005502500000000, 0.0028751900000000, 0.0073525800000000 ] - [ -0.0004542100000000, -0.0006874500000000, 0.0022893400000000 ] - [ -0.0096411200000000, 0.0085542300000000, 0.0124002600000000 ] - [ -0.0089807100000000, -0.0108976000000000, 0.0101571800000000 ] - [ 0.0010289600000000, 0.0004342800000000, 0.0006789000000000 ] - [ 0.0007882200000000, -0.0002492400000000, 0.0005631500000000 ] - [ -0.0007030900000000, -0.0000585500000000, -0.0030076000000000 ] - [ -0.0020172700000000, 0.0007196100000000, -0.0004960400000000 ] - [ 0.0013781200000000, 0.0015709500000000, 0.0024526400000000 ] - [ 0.0007504500000000, -0.0016968500000000, 0.0012305500000000 ] - [ 0.0017284800000000, -0.0001020700000000, -0.0002460400000000 ] - [ 0.0013515100000000, -0.0000997400000000, -0.0000148400000000 ] - [ -0.1824852500000000, -0.0047785000000000, 0.0796916500000000 ] - [ -0.0038002000000000, 0.0005235600000000, 0.0020909800000000 ] - [ -0.0092692500000000, -0.0034415300000000, 0.0071555900000000 ] - [ -0.0068501600000000, 0.0044534400000000, 0.0057483400000000 ] - [ 0.0033881400000000, -0.0007586700000000, -0.0063483200000000 ] - [ 0.0006546000000000, -0.0000578100000000, -0.0010048100000000 ] - [ 0.0089291400000000, 0.0004823200000000, -0.0086634900000000 ] - [ 0.0073897500000000, -0.0001420400000000, -0.0068937100000000 ] - [ 0.0575002800000000, 0.0160861100000000, 0.1579607900000000 ] - [ 0.0001601000000000, 0.0002612200000000, 0.0030018000000000 ] - [ -0.0000332400000000, -0.0015075700000000, 0.0016258900000000 ] - [ 0.0003460700000000, 0.0006987400000000, 0.0018676400000000 ] - [ -0.0004476400000000, -0.0007221400000000, -0.0024898900000000 ] - [ -0.0001039500000000, 0.0003280600000000, -0.0005334700000000 ] - [ 0.0022821100000000, -0.0007021200000000, -0.0054125000000000 ] - [ 0.0010566800000000, 0.0020081000000000, -0.0048244000000000 ] - [ 0.0004232800000000, 0.0096695200000000, 0.0035325900000000 ] - [ -0.0442807500000000, 0.0940525000000000, 0.0904179300000000 ] - [ 0.0042748300000000, -0.0055753500000000, 0.0012791000000000 ] - [ -0.0005786800000000, 0.0021370700000000, -0.0000297600000000 ] - [ -0.0047356700000000, -0.0022508600000000, -0.0039233500000000 ] - [ -0.0004016000000000, -0.0004726200000000, -0.0000404100000000 ] - [ 0.0038593700000000, 0.0095084900000000, -0.0123495900000000 ] - [ 0.0012791000000000, -0.0020628000000000, -0.0013968500000000 ] - [ -0.0397266400000000, -0.0992287200000000, 0.1389545100000000 ] - [ -0.0004507400000000, -0.0048393500000000, 0.0010433300000000 ] - [ -0.0012543300000000, -0.0011677400000000, -0.0006175100000000 ] - [ 0.0041553200000000, 0.0054124100000000, 0.0008407900000000 ] - [ -0.0044709300000000, 0.0009619000000000, -0.0015105000000000 ] - [ -0.0007954500000000, 0.0006243900000000, -0.0008923200000000 ] - [ 0.0037960000000000, -0.0112652000000000, -0.0114052600000000 ] - [ 0.0013973200000000, 0.0021166900000000, -0.0004603900000000 ] - [ -0.0001237700000000, 0.0000600700000000, -0.0003775300000000 ] - [ 0.0000416200000000, 0.0003070300000000, -0.0003846800000000 ] - [ 0.0007492700000000, 0.0001761800000000, 0.0002638700000000 ] - [ 0.0007689500000000, 0.0001159400000000, -0.0001093000000000 ] - [ -0.0013398600000000, -0.0004779900000000, 0.0002780500000000 ] - [ -0.0008958200000000, 0.0000334900000000, 0.0004728200000000 ] - [ -0.0007855000000000, -0.0001768900000000, -0.0001325800000000 ] - [ -0.0005062900000000, -0.0002246800000000, -0.0000947400000000 ] - [ -0.0005665100000000, -0.0004519600000000, -0.0010795800000000 ] - [ -0.0004021100000000, -0.0002688800000000, -0.0010247000000000 ] - [ 0.0029585400000000, -0.0002312100000000, 0.0013228800000000 ] - [ 0.0014146400000000, -0.0007837200000000, 0.0006119500000000 ] - [ -0.0016543800000000, -0.0024368300000000, -0.0009731700000000 ] - [ -0.0005866700000000, 0.0024397900000000, 0.0003471500000000 ] - [ -0.0007890500000000, 0.0003665700000000, -0.0002647900000000 ] - [ -0.0007170700000000, 0.0004164700000000, -0.0005105400000000 ] - [ -0.0002802800000000, 0.0000936700000000, -0.0006525000000000 ] - [ -0.0003045400000000, 0.0004602600000000, -0.0004842000000000 ] - [ 0.0007588600000000, 0.0001994700000000, 0.0007644300000000 ] - [ 0.0000019600000000, 0.0010602000000000, 0.0011033500000000 ] - [ -0.0007145400000000, 0.0004870900000000, -0.0004420100000000 ] - [ -0.0000342500000000, -0.0016373500000000, -0.0006938300000000 ] - [ -0.0006824800000000, -0.0005120900000000, -0.0003358600000000 ] - [ -0.0004654900000000, -0.0003797100000000, -0.0003231000000000 ] - [ -0.0001488800000000, 0.0000965000000000, -0.0000987900000000 ] - [ -0.0000269000000000, 0.0004482800000000, -0.0001984100000000 ] - [ -0.0006101500000000, -0.0002933600000000, 0.0007895600000000 ] - [ 0.0009104000000000, 0.0000902700000000, 0.0004578000000000 ] - [ -0.0009725400000000, -0.0003752800000000, -0.0011047100000000 ] - [ -0.0000891500000000, 0.0005343300000000, -0.0008203500000000 ] - [ -0.0003245500000000, -0.0000126600000000, 0.0002037300000000 ] - [ -0.0002905200000000, -0.0001995100000000, 0.0000936400000000 ]- atom: 17 displacement: [ 0.0043434816996541, 0.0000000000000000, -0.0090074506229437 ] forces: - [ 0.0020251300000000, 0.0004423600000000, -0.0004420500000000 ] - [ -0.0001093300000000, 0.0003478500000000, -0.0005714900000000 ] - [ -0.0018661700000000, 0.0000713900000000, -0.0002440200000000 ] - [ -0.0016334700000000, -0.0007114600000000, 0.0000732300000000 ] - [ 0.0078113900000000, 0.0010284900000000, 0.0127332000000000 ] - [ 0.0065351700000000, -0.0016236700000000, 0.0050960900000000 ] - [ -0.0011828300000000, -0.0028639200000000, -0.0169774800000000 ] - [ 0.0008358800000000, -0.0000570600000000, 0.0004446700000000 ] - [ -0.0220751800000000, 0.0251127300000000, -0.0111735200000000 ] - [ -0.0202491300000000, -0.0165255700000000, -0.0105891700000000 ] - [ 0.0444931700000000, -0.0025574900000000, -0.0379574000000000 ] - [ -0.0003681800000000, 0.0007072600000000, 0.0000813600000000 ] - [ -0.0010137100000000, 0.0001245400000000, -0.0013491500000000 ] - [ -0.0003847300000000, -0.0001023600000000, -0.0006580900000000 ] - [ -0.0007292600000000, -0.0007747600000000, 0.0004766300000000 ] - [ -0.0003367900000000, 0.0007925600000000, 0.0004441200000000 ] - [ -0.2273930200000000, 0.0082560100000000, 0.5000130900000000 ] - [ -0.0040461200000000, 0.0016383100000000, 0.0077765000000000 ] - [ -0.0029872300000000, -0.0086285300000000, 0.0021182800000000 ] - [ -0.0007717700000000, 0.0084147200000000, 0.0031926000000000 ] - [ -0.0018850500000000, -0.0030344900000000, -0.0073091500000000 ] - [ -0.0009652200000000, 0.0005504200000000, -0.0022360100000000 ] - [ 0.0111229800000000, -0.0088010900000000, -0.0124884600000000 ] - [ 0.0104324000000000, 0.0108869900000000, -0.0102277100000000 ] - [ 0.0003973900000000, -0.0002945400000000, -0.0007425000000000 ] - [ 0.0006379700000000, 0.0003925700000000, -0.0006264200000000 ] - [ -0.0007386900000000, 0.0002092400000000, 0.0030095500000000 ] - [ 0.0005883200000000, -0.0005765500000000, 0.0005531700000000 ] - [ -0.0028164100000000, -0.0017202000000000, -0.0023870000000000 ] - [ -0.0021874200000000, 0.0015602800000000, -0.0011635900000000 ] - [ -0.0003025800000000, -0.0000399900000000, 0.0001807800000000 ] - [ 0.0000748400000000, -0.0000410100000000, -0.0000485200000000 ] - [ 0.1908161600000000, 0.0054764700000000, -0.0804632600000000 ] - [ 0.0037957800000000, -0.0001259300000000, -0.0025617800000000 ] - [ 0.0093050300000000, 0.0038364500000000, -0.0067400100000000 ] - [ 0.0068995600000000, -0.0040403600000000, -0.0053225900000000 ] - [ -0.0034226500000000, 0.0003619700000000, 0.0067724500000000 ] - [ -0.0006466300000000, -0.0003436400000000, 0.0014633200000000 ] - [ -0.0090246100000000, -0.0008739000000000, 0.0082918700000000 ] - [ -0.0074632300000000, -0.0002914900000000, 0.0064742500000000 ] - [ -0.0610222800000000, -0.0172455900000000, -0.1600612500000000 ] - [ -0.0008797500000000, -0.0008974000000000, -0.0040322300000000 ] - [ 0.0007546000000000, 0.0008731400000000, -0.0006134400000000 ] - [ 0.0003768000000000, -0.0013284900000000, -0.0008567800000000 ] - [ 0.0011495200000000, 0.0013531400000000, 0.0035016500000000 ] - [ 0.0008193600000000, 0.0003009800000000, 0.0015422800000000 ] - [ -0.0030014300000000, 0.0013656800000000, 0.0044043800000000 ] - [ -0.0017680300000000, -0.0014064800000000, 0.0038198000000000 ] - [ -0.0008410300000000, -0.0089406600000000, -0.0041937400000000 ] - [ 0.0434747000000000, -0.0896973200000000, -0.0901258300000000 ] - [ -0.0038343600000000, 0.0063188400000000, -0.0006570200000000 ] - [ 0.0009771900000000, -0.0013499700000000, 0.0006534000000000 ] - [ 0.0051459700000000, 0.0015075800000000, 0.0045970000000000 ] - [ 0.0007910800000000, -0.0003090900000000, 0.0006762100000000 ] - [ -0.0043212900000000, -0.0103489400000000, 0.0117467400000000 ] - [ -0.0016855400000000, 0.0013013700000000, 0.0007580000000000 ] - [ 0.0393839500000000, 0.0932914200000000, -0.1342693800000000 ] - [ 0.0005226700000000, 0.0051679500000000, -0.0007434100000000 ] - [ 0.0011719100000000, 0.0014257200000000, 0.0003014500000000 ] - [ -0.0042032500000000, -0.0051156900000000, -0.0011687800000000 ] - [ 0.0043817200000000, -0.0012565600000000, 0.0012291300000000 ] - [ 0.0007070500000000, -0.0008928300000000, 0.0005922100000000 ] - [ -0.0037718200000000, 0.0110490300000000, 0.0117482100000000 ] - [ -0.0013214800000000, -0.0024170400000000, 0.0007497800000000 ] - [ 0.0001063000000000, 0.0003392400000000, -0.0000775300000000 ] - [ -0.0000584600000000, 0.0000909100000000, -0.0000701700000000 ] - [ -0.0007197700000000, 0.0002208800000000, 0.0001991000000000 ] - [ -0.0007493100000000, 0.0002824300000000, 0.0005671500000000 ] - [ 0.0013626000000000, 0.0000799500000000, 0.0001762300000000 ] - [ 0.0009195300000000, -0.0004331800000000, -0.0000181100000000 ] - [ 0.0007704800000000, -0.0002217600000000, -0.0003240100000000 ] - [ 0.0004910600000000, -0.0001741200000000, -0.0003611700000000 ] - [ -0.0001485200000000, -0.0001777300000000, 0.0000724500000000 ] - [ -0.0003128600000000, -0.0003613800000000, 0.0000174300000000 ] - [ -0.0022089200000000, -0.0004005500000000, -0.0002632000000000 ] - [ -0.0006989700000000, 0.0001516400000000, 0.0004028400000000 ] - [ 0.0023838500000000, 0.0030672900000000, 0.0019741100000000 ] - [ 0.0013120400000000, -0.0018099900000000, 0.0006557900000000 ] - [ 0.0000740600000000, 0.0002648400000000, -0.0007405000000000 ] - [ 0.0000012600000000, 0.0002138600000000, -0.0004959900000000 ] - [ -0.0001125900000000, 0.0006859300000000, 0.0000224800000000 ] - [ -0.0000903400000000, 0.0003178800000000, -0.0001466200000000 ] - [ -0.0003661500000000, 0.0005769200000000, -0.0001338100000000 ] - [ 0.0003885300000000, -0.0002897800000000, -0.0004603900000000 ] - [ 0.0011193000000000, -0.0012712000000000, 0.0010723400000000 ] - [ 0.0004314100000000, 0.0008604500000000, 0.0013252700000000 ] - [ 0.0002891500000000, -0.0002659700000000, -0.0002942500000000 ] - [ 0.0000714400000000, -0.0003994900000000, -0.0003070800000000 ] - [ 0.0002332600000000, 0.0001717200000000, 0.0004071300000000 ] - [ 0.0001121400000000, -0.0001812900000000, 0.0005067800000000 ] - [ 0.0005235700000000, 0.0005671900000000, -0.0010834200000000 ] - [ -0.0009944800000000, 0.0001768300000000, -0.0007655700000000 ] - [ 0.0009014100000000, 0.0001139900000000, 0.0007955600000000 ] - [ 0.0000091500000000, -0.0008044400000000, 0.0005130800000000 ] - [ 0.0004078900000000, -0.0002544800000000, 0.0001053000000000 ] - [ 0.0003739300000000, -0.0000679700000000, 0.0002146000000000 ]- atom: 33 displacement: [ 0.0099996780069410, 0.0000000000000000, -0.0000802480996670 ] forces: - [ -0.0054910900000000, 0.0000296600000000, -0.0017083100000000 ] - [ -0.0020365900000000, 0.0006280900000000, -0.0003823800000000 ] - [ -0.0006406000000000, -0.0001546400000000, -0.0012884300000000 ] - [ -0.0008183300000000, -0.0005684100000000, -0.0013047200000000 ] - [ -0.0054962500000000, -0.0058913600000000, 0.0010091600000000 ] - [ -0.0036976200000000, 0.0051438200000000, -0.0001547200000000 ] - [ 0.0034908200000000, -0.0008055300000000, -0.0045097200000000 ] - [ 0.0012732600000000, -0.0004039000000000, 0.0000031600000000 ] - [ 0.0141026900000000, -0.0089860600000000, 0.0039632700000000 ] - [ 0.0152299100000000, 0.0074302900000000, 0.0061527900000000 ] - [ 0.0430953200000000, -0.0031219200000000, -0.0447115100000000 ] - [ 0.0036507900000000, -0.0000573400000000, 0.0022398400000000 ] - [ -0.0032125100000000, 0.0001601100000000, -0.0009810200000000 ] - [ -0.0022483800000000, -0.0000546100000000, -0.0008728900000000 ] - [ -0.0031185900000000, -0.0007692300000000, -0.0010704300000000 ] - [ -0.0029593900000000, 0.0005335600000000, -0.0011186200000000 ] - [ 0.3019828700000000, 0.0095124000000000, -0.0548064100000000 ] - [ 0.0055550600000000, -0.0001433600000000, -0.0019251300000000 ] - [ 0.0038903300000000, 0.0150194200000000, -0.0054710500000000 ] - [ 0.0023670600000000, -0.0130141500000000, -0.0088979600000000 ] - [ -0.0017346200000000, 0.0006568600000000, 0.0033976900000000 ] - [ -0.0005689200000000, -0.0003356600000000, 0.0008364800000000 ] - [ -0.0022046500000000, 0.0042125300000000, 0.0085718900000000 ] - [ -0.0030977700000000, -0.0065162500000000, 0.0064074600000000 ] - [ -0.0016703500000000, 0.0001068900000000, -0.0011243600000000 ] - [ -0.0016826900000000, -0.0002475600000000, -0.0013134500000000 ] - [ -0.0045782700000000, 0.0006739600000000, -0.0010229300000000 ] - [ -0.0019076000000000, -0.0002717900000000, 0.0002989900000000 ] - [ -0.0028977500000000, -0.0010482400000000, -0.0025191500000000 ] - [ -0.0023890900000000, 0.0006716400000000, -0.0017846900000000 ] - [ -0.0016656300000000, 0.0002545000000000, -0.0020437800000000 ] - [ -0.0010370300000000, -0.0000501500000000, -0.0014305100000000 ] - [ -0.4347615200000000, -0.0042345800000000, 0.1495660700000000 ] - [ -0.0038396500000000, 0.0002216200000000, 0.0008001500000000 ] - [ -0.0056356100000000, -0.0060809300000000, 0.0043856100000000 ] - [ -0.0056327000000000, 0.0064570400000000, 0.0046847200000000 ] - [ 0.0009286200000000, -0.0004472000000000, -0.0030056100000000 ] - [ -0.0000540800000000, -0.0001773700000000, -0.0007027300000000 ] - [ 0.0015674100000000, 0.0004021900000000, -0.0040380400000000 ] - [ 0.0019692100000000, -0.0003861900000000, -0.0047080800000000 ] - [ 0.0283426500000000, 0.0044096300000000, 0.0026564000000000 ] - [ -0.0015462900000000, -0.0005062400000000, -0.0001678700000000 ] - [ 0.0007734700000000, -0.0030482000000000, 0.0034662400000000 ] - [ 0.0009985400000000, 0.0012820800000000, 0.0037207600000000 ] - [ 0.0011104300000000, 0.0001109700000000, -0.0009218400000000 ] - [ 0.0005413700000000, 0.0003481100000000, 0.0001867500000000 ] - [ -0.0010018700000000, 0.0004690000000000, -0.0055476800000000 ] - [ -0.0006259100000000, 0.0018325100000000, -0.0046984600000000 ] - [ -0.0020158600000000, 0.0028750400000000, -0.0000632700000000 ] - [ 0.0216588000000000, -0.0232035400000000, -0.0194208800000000 ] - [ 0.0106976700000000, -0.0139414000000000, 0.0026606800000000 ] - [ -0.0006135500000000, 0.0041022000000000, -0.0000427000000000 ] - [ -0.0015091700000000, -0.0014779300000000, -0.0007728700000000 ] - [ -0.0003195800000000, -0.0001949400000000, 0.0004038200000000 ] - [ -0.0043119200000000, 0.0076047800000000, -0.0094195100000000 ] - [ -0.0006990100000000, -0.0011387600000000, -0.0015695500000000 ] - [ 0.0172455500000000, 0.0214323300000000, -0.0197860600000000 ] - [ -0.0016130100000000, -0.0019721000000000, 0.0001658600000000 ] - [ -0.0010894400000000, -0.0034465000000000, -0.0016160300000000 ] - [ 0.0099049000000000, 0.0136188700000000, 0.0027050500000000 ] - [ -0.0024375900000000, 0.0014845400000000, -0.0002855900000000 ] - [ -0.0006801300000000, -0.0001333600000000, -0.0001762000000000 ] - [ -0.0035908800000000, -0.0098536200000000, -0.0094326900000000 ] - [ -0.0005050800000000, 0.0004959200000000, -0.0008938900000000 ] - [ 0.0015833100000000, 0.0003132500000000, -0.0002597900000000 ] - [ 0.0015837300000000, 0.0001750800000000, -0.0002287700000000 ] - [ 0.0021099800000000, 0.0000716500000000, 0.0001195400000000 ] - [ 0.0010337100000000, 0.0002591400000000, 0.0001147000000000 ] - [ 0.0012739800000000, 0.0000029000000000, 0.0005613200000000 ] - [ 0.0010357600000000, -0.0003184600000000, 0.0005119500000000 ] - [ 0.0014023000000000, -0.0002876300000000, 0.0000951800000000 ] - [ 0.0010667700000000, -0.0002032700000000, -0.0000518800000000 ] - [ 0.0009878900000000, -0.0002951400000000, 0.0001977200000000 ] - [ 0.0011515200000000, 0.0001407900000000, 0.0002430900000000 ] - [ 0.0026334300000000, -0.0006115100000000, 0.0006685800000000 ] - [ 0.0008037100000000, -0.0004233900000000, 0.0002322500000000 ] - [ 0.0014447100000000, 0.0019189100000000, 0.0028561700000000 ] - [ 0.0009548100000000, -0.0005831300000000, 0.0020546200000000 ] - [ 0.0009635000000000, 0.0000692600000000, 0.0011982800000000 ] - [ 0.0006059700000000, 0.0001054300000000, 0.0005950600000000 ] - [ 0.0011588400000000, 0.0003627300000000, 0.0002916900000000 ] - [ 0.0007697500000000, 0.0006150100000000, 0.0002209700000000 ] - [ 0.0012705300000000, 0.0010859400000000, 0.0004978200000000 ] - [ 0.0018527800000000, -0.0003884400000000, 0.0009588300000000 ] - [ 0.0010151500000000, -0.0005813900000000, 0.0009801300000000 ] - [ 0.0007833600000000, 0.0005411700000000, 0.0012374700000000 ] - [ 0.0008210400000000, -0.0007459200000000, 0.0004734000000000 ] - [ 0.0006216900000000, -0.0005507700000000, 0.0002397600000000 ] - [ 0.0010114500000000, -0.0001321500000000, 0.0007744600000000 ] - [ 0.0013684000000000, -0.0000570900000000, 0.0009149900000000 ] - [ 0.0018534200000000, 0.0007093400000000, 0.0006177600000000 ] - [ 0.0008646900000000, -0.0000292600000000, 0.0001350200000000 ] - [ 0.0008483500000000, -0.0003261100000000, 0.0006724900000000 ] - [ 0.0004511600000000, -0.0007395200000000, 0.0006474700000000 ] - [ 0.0010800000000000, 0.0002227500000000, 0.0010585700000000 ] - [ 0.0008541200000000, 0.0001823100000000, 0.0008000500000000 ]- atom: 33 displacement: [ -0.0099996780069410, 0.0000000000000000, 0.0000802480996670 ] forces: - [ 0.0054827600000000, 0.0007224200000000, 0.0017091200000000 ] - [ 0.0020404800000000, 0.0001248000000000, 0.0003865200000000 ] - [ 0.0006472900000000, -0.0005977000000000, 0.0012918400000000 ] - [ 0.0008282800000000, -0.0001828600000000, 0.0013069300000000 ] - [ 0.0055195100000000, 0.0066737500000000, -0.0010233300000000 ] - [ 0.0037151600000000, -0.0044110200000000, 0.0001498700000000 ] - [ -0.0035345400000000, 0.0000496900000000, 0.0045184900000000 ] - [ -0.0012869900000000, -0.0003454100000000, -0.0000031500000000 ] - [ -0.0141632300000000, 0.0089789600000000, -0.0039462100000000 ] - [ -0.0153104800000000, -0.0073964900000000, -0.0061376000000000 ] - [ -0.0415738000000000, 0.0029281400000000, 0.0420266600000000 ] - [ -0.0036382500000000, 0.0000602300000000, -0.0022324600000000 ] - [ 0.0032169900000000, -0.0001613000000000, 0.0009821800000000 ] - [ 0.0022508900000000, 0.0000554600000000, 0.0008734400000000 ] - [ 0.0031265400000000, 0.0007736900000000, 0.0010732500000000 ] - [ 0.0029659700000000, -0.0005367700000000, 0.0011218600000000 ] - [ -0.3220979400000000, -0.0101879200000000, 0.0603377800000000 ] - [ -0.0041457300000000, 0.0002844800000000, 0.0018740100000000 ] - [ -0.0052301400000000, -0.0148246400000000, 0.0054925000000000 ] - [ -0.0037153000000000, 0.0131077700000000, 0.0089119500000000 ] - [ 0.0003024100000000, -0.0008239400000000, -0.0032995700000000 ] - [ -0.0008548500000000, 0.0001965000000000, -0.0007702400000000 ] - [ 0.0036566200000000, -0.0044075600000000, -0.0086816500000000 ] - [ 0.0045749600000000, 0.0064626600000000, -0.0064984700000000 ] - [ 0.0031037600000000, 0.0000372100000000, 0.0010651800000000 ] - [ 0.0031151600000000, 0.0003879000000000, 0.0012542200000000 ] - [ 0.0031603400000000, -0.0005341500000000, 0.0010779700000000 ] - [ 0.0004779500000000, 0.0004160300000000, -0.0002435400000000 ] - [ 0.0014728000000000, 0.0009106900000000, 0.0025893900000000 ] - [ 0.0009605400000000, -0.0008190900000000, 0.0018498000000000 ] - [ 0.0031006300000000, -0.0003972200000000, 0.0019843000000000 ] - [ 0.0024706200000000, -0.0000915300000000, 0.0013719800000000 ] - [ 0.4558343800000000, 0.0056059100000000, -0.1535529900000000 ] - [ 0.0038342300000000, 0.0001770200000000, -0.0012605800000000 ] - [ 0.0055890200000000, 0.0065238600000000, -0.0039443600000000 ] - [ 0.0055875000000000, -0.0060926700000000, -0.0042440700000000 ] - [ -0.0009390600000000, 0.0000539500000000, 0.0034909300000000 ] - [ 0.0000689300000000, -0.0002217900000000, 0.0011586900000000 ] - [ -0.0016090300000000, -0.0007985000000000, 0.0036091500000000 ] - [ -0.0020190800000000, -0.0000188200000000, 0.0042810800000000 ] - [ -0.0296872400000000, -0.0051413300000000, -0.0038269500000000 ] - [ 0.0008364300000000, -0.0001238400000000, -0.0008431700000000 ] - [ -0.0000662400000000, 0.0024051700000000, -0.0024435300000000 ] - [ -0.0002916800000000, -0.0019050800000000, -0.0026993700000000 ] - [ -0.0003987500000000, 0.0005242900000000, 0.0019179900000000 ] - [ 0.0001718500000000, 0.0002808100000000, 0.0008168700000000 ] - [ 0.0002918300000000, 0.0001698400000000, 0.0045669500000000 ] - [ -0.0000874700000000, -0.0012238900000000, 0.0037147400000000 ] - [ 0.0016257200000000, -0.0021086300000000, -0.0005726500000000 ] - [ -0.0224037800000000, 0.0243755100000000, 0.0190939200000000 ] - [ -0.0101082200000000, 0.0145416200000000, -0.0020035400000000 ] - [ 0.0009976200000000, -0.0033147900000000, 0.0006799200000000 ] - [ 0.0019119800000000, 0.0007129600000000, 0.0014057600000000 ] - [ 0.0007144100000000, -0.0005873400000000, 0.0002263700000000 ] - [ 0.0038342700000000, -0.0084480100000000, 0.0088753900000000 ] - [ 0.0003040000000000, 0.0003737400000000, 0.0009401300000000 ] - [ -0.0173619000000000, -0.0214550500000000, 0.0203876300000000 ] - [ 0.0016983400000000, 0.0022537700000000, 0.0001390300000000 ] - [ 0.0009965500000000, 0.0037038900000000, 0.0013104000000000 ] - [ -0.0098191100000000, -0.0131707800000000, -0.0030141300000000 ] - [ 0.0023525100000000, -0.0017739300000000, -0.0000650000000000 ] - [ 0.0005976300000000, -0.0001330200000000, -0.0001309000000000 ] - [ 0.0035981400000000, 0.0096461900000000, 0.0098175100000000 ] - [ 0.0005823300000000, -0.0007802400000000, 0.0011987100000000 ] - [ -0.0016014700000000, 0.0000843400000000, -0.0001966600000000 ] - [ -0.0016009900000000, 0.0002241400000000, -0.0002271100000000 ] - [ -0.0020970400000000, 0.0003275900000000, 0.0003380200000000 ] - [ -0.0010151900000000, 0.0001389800000000, 0.0003431300000000 ] - [ -0.0012593500000000, -0.0004029800000000, -0.0001059900000000 ] - [ -0.0010177600000000, -0.0000792100000000, -0.0000560700000000 ] - [ -0.0014205300000000, -0.0001103300000000, -0.0005520400000000 ] - [ -0.0010833900000000, -0.0001954500000000, -0.0004044100000000 ] - [ -0.0017061500000000, -0.0003367600000000, -0.0012088700000000 ] - [ -0.0018684700000000, -0.0007706300000000, -0.0012537400000000 ] - [ -0.0019159600000000, -0.0000192200000000, 0.0003491100000000 ] - [ -0.0000838800000000, -0.0002096300000000, 0.0007825800000000 ] - [ -0.0007249300000000, -0.0012965000000000, -0.0018542000000000 ] - [ -0.0002325100000000, 0.0012187600000000, -0.0010482300000000 ] - [ -0.0016834900000000, 0.0005636200000000, -0.0022080700000000 ] - [ -0.0013255000000000, 0.0005263800000000, -0.0016059400000000 ] - [ -0.0015555200000000, 0.0004137300000000, -0.0009257300000000 ] - [ -0.0011675000000000, 0.0001636700000000, -0.0008545200000000 ] - [ -0.0008749700000000, -0.0003126100000000, 0.0001370500000000 ] - [ -0.0014612500000000, 0.0011681900000000, -0.0003253700000000 ] - [ -0.0006182200000000, -0.0001935900000000, -0.0003477600000000 ] - [ -0.0003862600000000, -0.0013228000000000, -0.0006067900000000 ] - [ -0.0012185600000000, -0.0000312300000000, -0.0011078400000000 ] - [ -0.0010184600000000, -0.0002263600000000, -0.0008735900000000 ] - [ -0.0009306700000000, 0.0003989200000000, -0.0004686800000000 ] - [ -0.0012872000000000, 0.0003261600000000, -0.0006101600000000 ] - [ -0.0019404500000000, -0.0004436700000000, -0.0009242900000000 ] - [ -0.0009463300000000, 0.0002979800000000, -0.0004405100000000 ] - [ -0.0009275800000000, 0.0000602100000000, -0.0009821800000000 ] - [ -0.0005301600000000, 0.0004745700000000, -0.0009555700000000 ] - [ -0.0010007200000000, -0.0004893900000000, -0.0007534100000000 ] - [ -0.0007740700000000, -0.0004505000000000, -0.0004950600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003286900000000, 0.0018261800000000, -0.0000823000000000 ] - [ 0.0001154100000000, -0.0006753600000000, -0.0000974400000000 ] - [ 0.0003452300000000, -0.0006336400000000, 0.0006351500000000 ] - [ -0.0005538000000000, -0.0002675100000000, -0.0007287700000000 ] - [ -0.0019372400000000, -0.0004696100000000, -0.0011768800000000 ] - [ 0.0019864800000000, -0.0007790800000000, 0.0013525800000000 ] - [ -0.0002118400000000, 0.0012777800000000, -0.0006907900000000 ] - [ 0.0002708300000000, -0.0014630000000000, 0.0000335400000000 ] - [ 0.0011682800000000, -0.0055669700000000, 0.0050966100000000 ] - [ -0.0014819300000000, -0.0050111500000000, -0.0068524300000000 ] - [ -0.0042268100000000, 0.0057930800000000, 0.0062264300000000 ] - [ 0.0000586800000000, -0.0043605900000000, 0.0003498900000000 ] - [ -0.0001858800000000, 0.0004130600000000, -0.0000405600000000 ] - [ 0.0000017200000000, -0.0004171800000000, -0.0000543900000000 ] - [ -0.0002079100000000, -0.0001100800000000, -0.0000587600000000 ] - [ 0.0000145000000000, 0.0001222400000000, 0.0000044700000000 ] - [ 0.0110602000000000, 0.0431419200000000, -0.0012659300000000 ] - [ 0.0008129400000000, -0.0043821200000000, 0.0003670700000000 ] - [ 0.0059582600000000, -0.0017493000000000, -0.0014618300000000 ] - [ -0.0077717600000000, -0.0018429800000000, 0.0006699100000000 ] - [ -0.0003132000000000, 0.0046532400000000, -0.0003829000000000 ] - [ -0.0007310500000000, -0.0029242400000000, 0.0001832600000000 ] - [ 0.0006428500000000, -0.0042131400000000, -0.0008003400000000 ] - [ 0.0011159800000000, -0.0032791000000000, 0.0000949600000000 ] - [ 0.0008854800000000, 0.0001477100000000, 0.0001718400000000 ] - [ 0.0004127700000000, -0.0000128200000000, -0.0003319700000000 ] - [ -0.0009907700000000, 0.0007009800000000, -0.0000751600000000 ] - [ -0.0005719500000000, -0.0006086100000000, 0.0001944900000000 ] - [ -0.0011639000000000, -0.0003690900000000, -0.0004984100000000 ] - [ -0.0003818000000000, 0.0002679400000000, 0.0004492200000000 ] - [ 0.0005690600000000, 0.0003110700000000, -0.0001274000000000 ] - [ 0.0007137400000000, -0.0004491200000000, -0.0000046600000000 ] - [ -0.0056517600000000, -0.0615683400000000, -0.0073017700000000 ] - [ 0.0000045400000000, 0.0017551100000000, -0.0003176300000000 ] - [ -0.0062430800000000, 0.0105418900000000, -0.0022244200000000 ] - [ 0.0063827200000000, 0.0107891300000000, 0.0031645800000000 ] - [ -0.0002407700000000, -0.0012804300000000, 0.0001818600000000 ] - [ 0.0000305600000000, 0.0007176600000000, 0.0001821800000000 ] - [ -0.0006033500000000, 0.0007920700000000, -0.0003220400000000 ] - [ 0.0001840300000000, 0.0004894400000000, 0.0004254700000000 ] - [ 0.0044575300000000, -0.0094855700000000, 0.0003333400000000 ] - [ -0.0003043900000000, 0.0007142800000000, -0.0005536000000000 ] - [ -0.0013144900000000, 0.0001360700000000, -0.0001169400000000 ] - [ 0.0020316900000000, -0.0004379500000000, 0.0012957200000000 ] - [ 0.0003655600000000, -0.0007720300000000, 0.0007547000000000 ] - [ 0.0004262200000000, 0.0010234200000000, 0.0005014800000000 ] - [ 0.0006334100000000, 0.0012690200000000, 0.0003718300000000 ] - [ -0.0013050000000000, 0.0014147300000000, -0.0007059000000000 ] - [ 0.0000002600000000, 0.0032437200000000, 0.0004183600000000 ] - [ -0.0227637900000000, 0.0057960000000000, 0.0126507700000000 ] - [ -0.0027923900000000, 0.0003450100000000, 0.0010695400000000 ] - [ 0.0013669400000000, 0.0026045400000000, -0.0008255500000000 ] - [ -0.0003114800000000, -0.0021794100000000, -0.0012957500000000 ] - [ 0.0003210600000000, 0.0011950600000000, 0.0013525900000000 ] - [ 0.0003060600000000, 0.0001645300000000, -0.0058407900000000 ] - [ -0.0000324200000000, 0.0016412400000000, -0.0007149200000000 ] - [ 0.0175470200000000, 0.0021501400000000, -0.0120681100000000 ] - [ -0.0002321700000000, 0.0029357900000000, -0.0007807100000000 ] - [ -0.0009660500000000, 0.0020248700000000, 0.0010512800000000 ] - [ 0.0035134600000000, 0.0006080200000000, -0.0007706400000000 ] - [ 0.0005765300000000, -0.0022801300000000, 0.0028071000000000 ] - [ -0.0001779200000000, 0.0015304800000000, -0.0012106800000000 ] - [ -0.0012395200000000, 0.0035977500000000, 0.0066420200000000 ] - [ -0.0000896000000000, 0.0014859700000000, 0.0003410100000000 ] - [ -0.0000296300000000, 0.0001999600000000, -0.0002454700000000 ] - [ 0.0001094000000000, 0.0001995200000000, -0.0002051800000000 ] - [ 0.0001402900000000, 0.0000774800000000, 0.0002402900000000 ] - [ -0.0000493900000000, 0.0003298700000000, 0.0002213400000000 ] - [ 0.0002133600000000, -0.0001463400000000, 0.0002746100000000 ] - [ -0.0001096600000000, -0.0002600500000000, 0.0001856100000000 ] - [ 0.0000831700000000, -0.0002991000000000, -0.0002105000000000 ] - [ -0.0000016600000000, -0.0001006500000000, -0.0002376000000000 ] - [ -0.0005312600000000, -0.0002917200000000, -0.0006045200000000 ] - [ -0.0001027300000000, -0.0003037500000000, -0.0003238800000000 ] - [ 0.0005678500000000, -0.0008588700000000, 0.0005625000000000 ] - [ 0.0001708100000000, 0.0001689800000000, 0.0004361400000000 ] - [ 0.0006904100000000, 0.0004414400000000, 0.0008972900000000 ] - [ 0.0000278600000000, 0.0001793700000000, 0.0001348200000000 ] - [ -0.0002517900000000, -0.0000180800000000, -0.0004182500000000 ] - [ -0.0003922800000000, 0.0006267300000000, -0.0005321200000000 ] - [ -0.0001815800000000, 0.0002091000000000, -0.0003477000000000 ] - [ -0.0001436300000000, 0.0005674800000000, -0.0002401100000000 ] - [ 0.0003886900000000, 0.0008324300000000, 0.0002430900000000 ] - [ 0.0001165500000000, -0.0000588100000000, 0.0003720300000000 ] - [ 0.0002065200000000, -0.0007375400000000, 0.0002284800000000 ] - [ 0.0002540800000000, -0.0000672200000000, 0.0004707400000000 ] - [ -0.0002029500000000, -0.0005998800000000, -0.0002415900000000 ] - [ -0.0001204800000000, -0.0001788300000000, -0.0003572000000000 ] - [ -0.0000069900000000, 0.0002578100000000, 0.0000894600000000 ] - [ 0.0001531200000000, -0.0000087200000000, 0.0002657800000000 ] - [ 0.0002380700000000, -0.0000521100000000, -0.0001517100000000 ] - [ -0.0003049500000000, 0.0003912300000000, -0.0001836300000000 ] - [ 0.0001219400000000, -0.0002574600000000, 0.0000193000000000 ] - [ -0.0001567200000000, -0.0000222400000000, -0.0002808100000000 ] - [ 0.0001469300000000, -0.0002942900000000, 0.0001397300000000 ] - [ 0.0000033600000000, 0.0000416700000000, 0.0002062100000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003142700000000, -0.0010740600000000, 0.0000794800000000 ] - [ -0.0001277100000000, 0.0014292800000000, 0.0000957200000000 ] - [ -0.0003482500000000, -0.0001196600000000, -0.0006410800000000 ] - [ 0.0005508700000000, -0.0004817000000000, 0.0007234000000000 ] - [ 0.0019136700000000, 0.0011923400000000, 0.0011832000000000 ] - [ -0.0019952100000000, 0.0015513800000000, -0.0013540500000000 ] - [ 0.0002279400000000, -0.0020335700000000, 0.0006714400000000 ] - [ -0.0002655600000000, 0.0007114400000000, -0.0000314600000000 ] - [ -0.0011146800000000, 0.0055173900000000, -0.0050875600000000 ] - [ 0.0015334700000000, 0.0050583900000000, 0.0068723000000000 ] - [ 0.0039301100000000, -0.0056761000000000, -0.0057568000000000 ] - [ -0.0000459100000000, 0.0043619600000000, -0.0003372900000000 ] - [ 0.0001745200000000, -0.0004130000000000, 0.0000371200000000 ] - [ -0.0000100500000000, 0.0004168700000000, 0.0000511200000000 ] - [ 0.0001960800000000, 0.0001059000000000, 0.0000546300000000 ] - [ -0.0000250400000000, -0.0001190500000000, -0.0000088300000000 ] - [ -0.0080411900000000, -0.0428391600000000, 0.0009028100000000 ] - [ 0.0006384000000000, 0.0045231900000000, -0.0004380800000000 ] - [ -0.0073992600000000, 0.0018949800000000, 0.0015276400000000 ] - [ 0.0063322400000000, 0.0019941000000000, -0.0006096500000000 ] - [ -0.0011289500000000, -0.0048017700000000, 0.0004677300000000 ] - [ -0.0006976400000000, 0.0027831900000000, -0.0001179700000000 ] - [ 0.0007757500000000, 0.0040915600000000, 0.0007689300000000 ] - [ 0.0003033800000000, 0.0031232200000000, -0.0001304200000000 ] - [ 0.0005347400000000, -0.0000066600000000, -0.0002380200000000 ] - [ 0.0010079300000000, 0.0001550800000000, 0.0002655700000000 ] - [ -0.0004546200000000, -0.0005560200000000, 0.0001336500000000 ] - [ -0.0008614200000000, 0.0007486900000000, -0.0001301600000000 ] - [ -0.0002738300000000, 0.0002227000000000, 0.0005503300000000 ] - [ -0.0010529200000000, -0.0004060500000000, -0.0003930600000000 ] - [ 0.0008527500000000, -0.0004525600000000, 0.0000589400000000 ] - [ 0.0007082700000000, 0.0003082000000000, -0.0000637700000000 ] - [ 0.0042755600000000, 0.0616251800000000, 0.0064364600000000 ] - [ -0.0000387400000000, -0.0013560400000000, -0.0001347900000000 ] - [ 0.0063494100000000, -0.0103876900000000, 0.0027499700000000 ] - [ -0.0062718900000000, -0.0101402800000000, -0.0026329100000000 ] - [ 0.0002611700000000, 0.0008829100000000, 0.0002747400000000 ] - [ -0.0000134700000000, -0.0011169000000000, 0.0002701600000000 ] - [ 0.0005982800000000, -0.0011909400000000, -0.0001509300000000 ] - [ -0.0001931700000000, -0.0008888000000000, -0.0008958300000000 ] - [ -0.0051123100000000, 0.0089014700000000, -0.0013778000000000 ] - [ -0.0004169500000000, -0.0013446100000000, -0.0004514000000000 ] - [ 0.0020447200000000, -0.0007717800000000, 0.0011382800000000 ] - [ -0.0013065900000000, -0.0001957900000000, -0.0002765000000000 ] - [ 0.0003526000000000, 0.0014030100000000, 0.0002448100000000 ] - [ 0.0002907600000000, -0.0003939800000000, 0.0005032700000000 ] - [ -0.0013561200000000, -0.0006401100000000, -0.0014047000000000 ] - [ 0.0005863400000000, -0.0007805700000000, -0.0003156500000000 ] - [ -0.0004017600000000, -0.0024593600000000, -0.0010494200000000 ] - [ 0.0221703900000000, -0.0049974800000000, -0.0131418300000000 ] - [ 0.0032498500000000, 0.0003732000000000, -0.0004164500000000 ] - [ -0.0009687000000000, -0.0018145900000000, 0.0014459100000000 ] - [ 0.0006994900000000, 0.0014072600000000, 0.0019230800000000 ] - [ 0.0000707700000000, -0.0019711000000000, -0.0007178900000000 ] - [ -0.0007308500000000, -0.0009151800000000, 0.0051309900000000 ] - [ -0.0003625800000000, -0.0024217100000000, 0.0000782600000000 ] - [ -0.0175855900000000, -0.0018432800000000, 0.0125146100000000 ] - [ 0.0003086700000000, -0.0026742100000000, 0.0010881800000000 ] - [ 0.0008845200000000, -0.0017669600000000, -0.0013701700000000 ] - [ -0.0035358300000000, -0.0002757700000000, 0.0004768500000000 ] - [ -0.0006656900000000, 0.0020086300000000, -0.0031235800000000 ] - [ 0.0000916600000000, -0.0018019300000000, 0.0009074300000000 ] - [ 0.0013035200000000, -0.0039468200000000, -0.0064557700000000 ] - [ 0.0001716000000000, -0.0017545500000000, -0.0000400900000000 ] - [ 0.0000198700000000, 0.0001993100000000, -0.0002116100000000 ] - [ -0.0001193300000000, 0.0001989000000000, -0.0002509900000000 ] - [ -0.0001158200000000, 0.0003208900000000, 0.0002152200000000 ] - [ 0.0000711400000000, 0.0000692100000000, 0.0002352100000000 ] - [ -0.0001932700000000, -0.0002519000000000, 0.0001835600000000 ] - [ 0.0001303000000000, -0.0001395800000000, 0.0002722600000000 ] - [ -0.0000945000000000, -0.0000998000000000, -0.0002447000000000 ] - [ -0.0000093500000000, -0.0002983300000000, -0.0002177100000000 ] - [ -0.0001806600000000, -0.0003376900000000, -0.0004005000000000 ] - [ -0.0006085200000000, -0.0003252400000000, -0.0006804500000000 ] - [ 0.0001601100000000, 0.0002264400000000, 0.0004466100000000 ] - [ 0.0005472800000000, -0.0008005500000000, 0.0005700400000000 ] - [ 0.0000317200000000, 0.0001958900000000, 0.0001213900000000 ] - [ 0.0006912300000000, 0.0004464800000000, 0.0008786400000000 ] - [ -0.0004618500000000, 0.0006487000000000, -0.0005842700000000 ] - [ -0.0003209300000000, 0.0000031100000000, -0.0004705600000000 ] - [ -0.0002079600000000, 0.0005675000000000, -0.0002819900000000 ] - [ -0.0002473000000000, 0.0002086300000000, -0.0003901300000000 ] - [ 0.0000098700000000, -0.0000535900000000, 0.0003894100000000 ] - [ 0.0002831800000000, 0.0008298700000000, 0.0002626600000000 ] - [ 0.0001898100000000, -0.0000383200000000, 0.0004064400000000 ] - [ 0.0001418900000000, -0.0007039000000000, 0.0001656200000000 ] - [ -0.0001867600000000, -0.0001760200000000, -0.0003877100000000 ] - [ -0.0002701400000000, -0.0005979900000000, -0.0002719800000000 ] - [ 0.0000947400000000, 0.0000105600000000, 0.0002197500000000 ] - [ -0.0000651000000000, 0.0002771100000000, 0.0000431000000000 ] - [ -0.0003133700000000, 0.0003235900000000, -0.0001525500000000 ] - [ 0.0002253900000000, -0.0001235700000000, -0.0001226500000000 ] - [ -0.0002006800000000, -0.0000103500000000, -0.0003250500000000 ] - [ 0.0000752300000000, -0.0002487100000000, -0.0000240000000000 ] - [ -0.0000604400000000, 0.0000264800000000, 0.0001700300000000 ] - [ 0.0000830000000000, -0.0003088700000000, 0.0001038200000000 ]- atom: 33 displacement: [ -0.0043434816996541, 0.0000000000000000, 0.0090074506229437 ] forces: - [ 0.0031601500000000, 0.0005184800000000, 0.0009567400000000 ] - [ 0.0009638300000000, 0.0002351500000000, 0.0000738000000000 ] - [ -0.0003296700000000, -0.0001370000000000, 0.0004546000000000 ] - [ -0.0006084100000000, -0.0007664400000000, 0.0002543200000000 ] - [ 0.0047737200000000, 0.0033443100000000, 0.0014047300000000 ] - [ 0.0038569100000000, -0.0028435000000000, 0.0006794800000000 ] - [ -0.0037493400000000, -0.0008090200000000, -0.0002434400000000 ] - [ -0.0010991100000000, -0.0001386900000000, 0.0002219000000000 ] - [ -0.0095554300000000, 0.0127191800000000, -0.0063516400000000 ] - [ -0.0086005300000000, -0.0113718800000000, -0.0082230900000000 ] - [ -0.0601496100000000, 0.0059363100000000, 0.0829696900000000 ] - [ -0.0009068300000000, 0.0002591000000000, 0.0000952100000000 ] - [ 0.0010475800000000, -0.0000422500000000, 0.0001933600000000 ] - [ 0.0007823300000000, 0.0000119100000000, 0.0002292000000000 ] - [ 0.0011917200000000, 0.0002493800000000, 0.0005093400000000 ] - [ 0.0011671800000000, -0.0001425700000000, 0.0005190400000000 ] - [ -0.1867442500000000, -0.0052181800000000, 0.0818457700000000 ] - [ -0.0023182900000000, 0.0003906000000000, 0.0026634000000000 ] - [ -0.0075050800000000, -0.0100481400000000, 0.0055583200000000 ] - [ -0.0063264600000000, 0.0093833600000000, 0.0086908100000000 ] - [ 0.0016099800000000, 0.0012664900000000, -0.0070294500000000 ] - [ -0.0000855700000000, -0.0000332300000000, -0.0012116000000000 ] - [ 0.0066540900000000, -0.0077575100000000, -0.0099398700000000 ] - [ 0.0082727900000000, 0.0125027000000000, -0.0066215400000000 ] - [ 0.0016992400000000, -0.0000171600000000, 0.0002632500000000 ] - [ 0.0017304200000000, 0.0002709300000000, 0.0003645000000000 ] - [ 0.0008811400000000, -0.0001022500000000, 0.0004837600000000 ] - [ -0.0000982500000000, 0.0001287400000000, -0.0003736200000000 ] - [ -0.0002224500000000, 0.0000642000000000, 0.0009642500000000 ] - [ -0.0003542800000000, -0.0000837700000000, 0.0008837700000000 ] - [ 0.0013516100000000, -0.0001428300000000, 0.0007465200000000 ] - [ 0.0012921800000000, -0.0001129100000000, 0.0006217000000000 ] - [ 0.3301655400000000, -0.0034371500000000, -0.2094769900000000 ] - [ 0.0025705500000000, 0.0001078800000000, -0.0016013400000000 ] - [ 0.0064043500000000, 0.0003636800000000, -0.0037315500000000 ] - [ 0.0061335100000000, -0.0003216900000000, -0.0038589000000000 ] - [ -0.0032987900000000, -0.0001302700000000, 0.0044860300000000 ] - [ -0.0007925900000000, -0.0002484600000000, 0.0011063000000000 ] - [ -0.0040973700000000, -0.0003860700000000, 0.0044069600000000 ] - [ -0.0048741100000000, -0.0007089900000000, 0.0045915600000000 ] - [ 0.0003906300000000, -0.0004636200000000, -0.0095967000000000 ] - [ 0.0001204000000000, -0.0002848900000000, -0.0015158500000000 ] - [ 0.0008571000000000, 0.0015346500000000, -0.0016846500000000 ] - [ 0.0005907500000000, -0.0013796700000000, -0.0021762900000000 ] - [ 0.0001793700000000, 0.0001672600000000, 0.0028258800000000 ] - [ 0.0002714300000000, 0.0003324700000000, 0.0009861500000000 ] - [ -0.0004375600000000, 0.0010644600000000, 0.0049402200000000 ] - [ -0.0003770600000000, -0.0027671600000000, 0.0043104100000000 ] - [ 0.0005658800000000, -0.0023364100000000, -0.0009765100000000 ] - [ -0.0320708300000000, 0.0258499800000000, 0.0114433400000000 ] - [ -0.0060693400000000, 0.0101114400000000, -0.0030027100000000 ] - [ 0.0011945100000000, -0.0018184500000000, -0.0001156500000000 ] - [ 0.0013068900000000, -0.0002920200000000, 0.0026000300000000 ] - [ 0.0003099700000000, 0.0000550100000000, 0.0006513600000000 ] - [ -0.0007336500000000, -0.0147149400000000, 0.0157221200000000 ] - [ -0.0004761900000000, 0.0016553900000000, 0.0004030900000000 ] - [ -0.0325696200000000, -0.0266086900000000, 0.0180180600000000 ] - [ 0.0008426900000000, 0.0021650600000000, -0.0000233500000000 ] - [ 0.0009919900000000, 0.0021077000000000, 0.0000933500000000 ] - [ -0.0066937300000000, -0.0096120700000000, -0.0041291800000000 ] - [ 0.0019562800000000, 0.0003113700000000, 0.0056861200000000 ] - [ 0.0002091500000000, -0.0004970500000000, 0.0002241800000000 ] - [ -0.0003459600000000, 0.0150510000000000, 0.0147309500000000 ] - [ -0.0003406400000000, -0.0022924800000000, 0.0000989500000000 ] - [ -0.0006962500000000, 0.0001707000000000, -0.0001500400000000 ] - [ -0.0007234700000000, 0.0001945500000000, -0.0001628800000000 ] - [ -0.0009973600000000, 0.0002435500000000, 0.0003641600000000 ] - [ -0.0005362400000000, 0.0001800600000000, 0.0004020100000000 ] - [ -0.0002395700000000, -0.0002460800000000, 0.0000183700000000 ] - [ -0.0001805200000000, -0.0001872100000000, 0.0000037900000000 ] - [ -0.0003276000000000, -0.0001763400000000, -0.0004122600000000 ] - [ -0.0003142700000000, -0.0001887600000000, -0.0003580000000000 ] - [ -0.0009351800000000, -0.0003069900000000, -0.0006390800000000 ] - [ -0.0010563000000000, -0.0005150800000000, -0.0006276600000000 ] - [ -0.0009252200000000, -0.0001647900000000, 0.0007127900000000 ] - [ 0.0000846800000000, -0.0002303100000000, 0.0009472800000000 ] - [ 0.0002896800000000, 0.0000076000000000, -0.0006044600000000 ] - [ 0.0003482600000000, 0.0004913900000000, -0.0004398700000000 ] - [ -0.0006268600000000, 0.0003793600000000, -0.0012609300000000 ] - [ -0.0006896800000000, 0.0003997900000000, -0.0010203500000000 ] - [ -0.0007904300000000, 0.0004749600000000, -0.0005182500000000 ] - [ -0.0005872900000000, 0.0002984700000000, -0.0004996400000000 ] - [ -0.0004215800000000, -0.0000266600000000, 0.0002434500000000 ] - [ -0.0005629500000000, 0.0005303200000000, 0.0000170900000000 ] - [ 0.0001654100000000, -0.0005258600000000, 0.0001145700000000 ] - [ 0.0000751600000000, -0.0006583500000000, 0.0000390100000000 ] - [ -0.0004860600000000, -0.0002616700000000, -0.0006043900000000 ] - [ -0.0004302500000000, -0.0002537600000000, -0.0005467100000000 ] - [ -0.0003381200000000, 0.0002482200000000, -0.0000556800000000 ] - [ -0.0005268300000000, 0.0001332800000000, -0.0001093300000000 ] - [ -0.0008366000000000, 0.0000378400000000, -0.0005250500000000 ] - [ -0.0006787000000000, 0.0003098700000000, -0.0003166500000000 ] - [ -0.0001137100000000, 0.0000660100000000, -0.0003777100000000 ] - [ -0.0001395000000000, 0.0000443700000000, -0.0004393800000000 ] - [ -0.0002528200000000, -0.0002953700000000, -0.0001785900000000 ] - [ -0.0002146400000000, -0.0002638900000000, -0.0001042400000000 ]- atom: 33 displacement: [ 0.0043434816996541, 0.0000000000000000, -0.0090074506229437 ] forces: - [ -0.0031864800000000, 0.0002342500000000, -0.0009681600000000 ] - [ -0.0009745800000000, 0.0005178900000000, -0.0000763200000000 ] - [ 0.0003244000000000, -0.0006147600000000, -0.0004578400000000 ] - [ 0.0006018200000000, 0.0000142500000000, -0.0002585500000000 ] - [ -0.0047926600000000, -0.0026402100000000, -0.0013667000000000 ] - [ -0.0038588300000000, 0.0036222800000000, -0.0006653400000000 ] - [ 0.0037958100000000, 0.0000528900000000, 0.0001957000000000 ] - [ 0.0011129400000000, -0.0006134000000000, -0.0002199700000000 ] - [ 0.0095462400000000, -0.0127493200000000, 0.0063933000000000 ] - [ 0.0086073000000000, 0.0114093700000000, 0.0082793100000000 ] - [ 0.0648548900000000, -0.0064068900000000, -0.0882809300000000 ] - [ 0.0009108900000000, -0.0002583500000000, -0.0001023300000000 ] - [ -0.0010634500000000, 0.0000429000000000, -0.0001994600000000 ] - [ -0.0007911900000000, -0.0000129400000000, -0.0002341200000000 ] - [ -0.0012067600000000, -0.0002570500000000, -0.0005134500000000 ] - [ -0.0011805400000000, 0.0001492800000000, -0.0005235800000000 ] - [ 0.1800065000000000, 0.0050998300000000, -0.0814659500000000 ] - [ 0.0037583400000000, -0.0002486700000000, -0.0027246000000000 ] - [ 0.0061501300000000, 0.0102693600000000, -0.0055577000000000 ] - [ 0.0049693800000000, -0.0093202500000000, -0.0087147200000000 ] - [ -0.0030686000000000, -0.0014110200000000, 0.0071210400000000 ] - [ -0.0013495200000000, -0.0001089500000000, 0.0012766000000000 ] - [ -0.0052423400000000, 0.0076542200000000, 0.0099342900000000 ] - [ -0.0068757700000000, -0.0127232500000000, 0.0066019900000000 ] - [ -0.0002808100000000, 0.0001590600000000, -0.0003304700000000 ] - [ -0.0003125400000000, -0.0001299200000000, -0.0004332800000000 ] - [ -0.0023349500000000, 0.0002494400000000, -0.0004228900000000 ] - [ -0.0013319500000000, 0.0000087200000000, 0.0004403500000000 ] - [ -0.0012199600000000, -0.0002149800000000, -0.0009217600000000 ] - [ -0.0010827200000000, -0.0000503100000000, -0.0008334300000000 ] - [ 0.0000666900000000, 0.0000024300000000, -0.0008160300000000 ] - [ 0.0001294200000000, -0.0000291200000000, -0.0006885700000000 ] - [ -0.3261543500000000, 0.0046244600000000, 0.2140958000000000 ] - [ -0.0025960700000000, 0.0002904300000000, 0.0011507900000000 ] - [ -0.0064503100000000, 0.0000895900000000, 0.0041901800000000 ] - [ -0.0061821300000000, 0.0006657700000000, 0.0043229600000000 ] - [ 0.0032948000000000, -0.0002642700000000, -0.0040007400000000 ] - [ 0.0008155700000000, -0.0001499900000000, -0.0006539400000000 ] - [ 0.0040976500000000, -0.0000179200000000, -0.0048793100000000 ] - [ 0.0048794000000000, 0.0003173700000000, -0.0050704600000000 ] - [ -0.0007211900000000, -0.0001129600000000, 0.0085771900000000 ] - [ -0.0008413400000000, -0.0003461800000000, 0.0005063100000000 ] - [ -0.0001439800000000, -0.0021820900000000, 0.0027141000000000 ] - [ 0.0001226300000000, 0.0007589100000000, 0.0032098200000000 ] - [ 0.0005441000000000, 0.0004633400000000, -0.0018253400000000 ] - [ 0.0004462800000000, 0.0002975100000000, 0.0000193600000000 ] - [ -0.0002960400000000, -0.0004381000000000, -0.0059897800000000 ] - [ -0.0003534800000000, 0.0034242000000000, -0.0053585000000000 ] - [ -0.0009655800000000, 0.0031095600000000, 0.0003358600000000 ] - [ 0.0312238100000000, -0.0247463800000000, -0.0121360100000000 ] - [ 0.0066074800000000, -0.0094922800000000, 0.0037112700000000 ] - [ -0.0008110400000000, 0.0026110000000000, 0.0007563400000000 ] - [ -0.0009096400000000, -0.0004823500000000, -0.0019756500000000 ] - [ 0.0000852600000000, -0.0008307100000000, -0.0000207200000000 ] - [ 0.0002363200000000, 0.0141441700000000, -0.0166292200000000 ] - [ 0.0000808800000000, -0.0024572200000000, -0.0010383600000000 ] - [ 0.0320900600000000, 0.0264502500000000, -0.0175480600000000 ] - [ -0.0007627100000000, -0.0018977900000000, 0.0003257500000000 ] - [ -0.0010846300000000, -0.0018535600000000, -0.0003950900000000 ] - [ 0.0067658400000000, 0.0100662800000000, 0.0038791300000000 ] - [ -0.0020227500000000, -0.0005617200000000, -0.0059792400000000 ] - [ -0.0002912900000000, 0.0002280800000000, -0.0005312500000000 ] - [ 0.0003395400000000, -0.0155474200000000, -0.0146217000000000 ] - [ 0.0004233100000000, 0.0020417400000000, 0.0002105800000000 ] - [ 0.0006888300000000, 0.0002285300000000, -0.0003073300000000 ] - [ 0.0007164100000000, 0.0002033500000000, -0.0002935600000000 ] - [ 0.0010238800000000, 0.0001541200000000, 0.0000913400000000 ] - [ 0.0005557500000000, 0.0002189600000000, 0.0000552200000000 ] - [ 0.0002618100000000, -0.0001510300000000, 0.0004404900000000 ] - [ 0.0002020400000000, -0.0002126900000000, 0.0004545200000000 ] - [ 0.0003191900000000, -0.0002223100000000, -0.0000428200000000 ] - [ 0.0003050400000000, -0.0002095700000000, -0.0000979800000000 ] - [ 0.0002249900000000, -0.0003234600000000, -0.0003653300000000 ] - [ 0.0003478500000000, -0.0001126100000000, -0.0003757000000000 ] - [ 0.0016567200000000, -0.0004679300000000, 0.0002935100000000 ] - [ 0.0006307100000000, -0.0004000500000000, 0.0000573800000000 ] - [ 0.0004360100000000, 0.0006382100000000, 0.0016310000000000 ] - [ 0.0003721100000000, 0.0001290000000000, 0.0014569200000000 ] - [ -0.0000848300000000, 0.0002509800000000, 0.0002595600000000 ] - [ -0.0000233000000000, 0.0002307300000000, 0.0000163300000000 ] - [ 0.0004032600000000, 0.0003006600000000, -0.0001111000000000 ] - [ 0.0001972500000000, 0.0004784100000000, -0.0001304500000000 ] - [ 0.0008197200000000, 0.0008071200000000, 0.0003884000000000 ] - [ 0.0009657800000000, 0.0002366300000000, 0.0006175600000000 ] - [ 0.0002315800000000, -0.0002515300000000, 0.0005229100000000 ] - [ 0.0003206900000000, -0.0001086100000000, 0.0006012000000000 ] - [ 0.0000980000000000, -0.0005148000000000, -0.0000249800000000 ] - [ 0.0000408200000000, -0.0005221700000000, -0.0000834700000000 ] - [ 0.0004262100000000, 0.0000192800000000, 0.0003646900000000 ] - [ 0.0006168400000000, 0.0001341700000000, 0.0004189600000000 ] - [ 0.0007659900000000, 0.0002359400000000, 0.0002210100000000 ] - [ 0.0005965900000000, -0.0000428200000000, 0.0000091500000000 ] - [ 0.0000362300000000, -0.0003339100000000, 0.0000752500000000 ] - [ 0.0000577000000000, -0.0003165400000000, 0.0001375200000000 ] - [ 0.0003411300000000, 0.0000282200000000, 0.0004882900000000 ] - [ 0.0003014500000000, -0.0000027400000000, 0.0004129900000000 ]- atom: 41 displacement: [ 0.0099996780069410, 0.0000000000000000, -0.0000802480996670 ] forces: - [ -0.0025637500000000, 0.0003276000000000, -0.0012016900000000 ] - [ -0.0016519400000000, 0.0004092800000000, -0.0007249400000000 ] - [ -0.0016545400000000, -0.0001450500000000, -0.0010962300000000 ] - [ -0.0018432600000000, -0.0006119300000000, -0.0011526300000000 ] - [ 0.0029387400000000, -0.0036991300000000, 0.0038239900000000 ] - [ 0.0020105800000000, 0.0041102800000000, 0.0030669400000000 ] - [ 0.0062756300000000, -0.0004373800000000, -0.0015604900000000 ] - [ 0.0021724400000000, -0.0006057200000000, 0.0006743700000000 ] - [ -0.0003314400000000, 0.0048944900000000, -0.0015361400000000 ] - [ -0.0002577500000000, -0.0040282300000000, -0.0019144900000000 ] - [ -0.0098807700000000, 0.0009377000000000, 0.0119097700000000 ] - [ 0.0008087600000000, -0.0001561000000000, 0.0004006400000000 ] - [ -0.0027053000000000, 0.0001921900000000, -0.0007071600000000 ] - [ -0.0016006500000000, -0.0002471700000000, -0.0007011300000000 ] - [ -0.0031907500000000, -0.0016451100000000, -0.0012054100000000 ] - [ -0.0026020600000000, 0.0014216900000000, -0.0011855500000000 ] - [ 0.1982453500000000, 0.0336506600000000, 0.1626325800000000 ] - [ 0.0029129900000000, -0.0003918600000000, 0.0015666500000000 ] - [ -0.0027807400000000, 0.0034507000000000, -0.0009988600000000 ] - [ -0.0029929600000000, -0.0030194500000000, -0.0015195000000000 ] - [ -0.0026831000000000, 0.0002936500000000, -0.0017723300000000 ] - [ -0.0013539500000000, -0.0003814100000000, -0.0007788200000000 ] - [ 0.0038789600000000, 0.0029732400000000, 0.0044788100000000 ] - [ 0.0025673100000000, -0.0039899400000000, 0.0024779600000000 ] - [ -0.0013941300000000, -0.0002349400000000, -0.0010935100000000 ] - [ -0.0012530400000000, 0.0001349300000000, -0.0012072300000000 ] - [ -0.0059712100000000, 0.0012413000000000, 0.0003476600000000 ] - [ -0.0009001400000000, -0.0011437100000000, 0.0011117700000000 ] - [ -0.0028676200000000, -0.0013435500000000, -0.0032366100000000 ] - [ -0.0016282200000000, 0.0015382900000000, -0.0014619300000000 ] - [ -0.0015736300000000, 0.0002602200000000, -0.0016153800000000 ] - [ -0.0008737600000000, -0.0001177100000000, -0.0011949200000000 ] - [ 0.0294858400000000, 0.0050443500000000, 0.0147132500000000 ] - [ -0.0012063100000000, 0.0002561900000000, -0.0002593100000000 ] - [ 0.0006228300000000, -0.0014674500000000, 0.0008171000000000 ] - [ 0.0004004300000000, 0.0018800500000000, 0.0010022100000000 ] - [ 0.0007761900000000, -0.0001957400000000, 0.0003693300000000 ] - [ 0.0001940500000000, -0.0001318900000000, 0.0002152400000000 ] - [ -0.0006106800000000, -0.0011852800000000, -0.0006555600000000 ] - [ -0.0002382800000000, 0.0007430700000000, -0.0004072600000000 ] - [ -0.2157487700000000, -0.0420089600000000, -0.1991634700000000 ] - [ -0.0018125700000000, -0.0003909200000000, -0.0015886900000000 ] - [ 0.0015095400000000, -0.0010577800000000, 0.0015263600000000 ] - [ 0.0015098900000000, -0.0000296300000000, 0.0015720300000000 ] - [ 0.0015788700000000, 0.0004148900000000, 0.0013689200000000 ] - [ 0.0010043400000000, 0.0004825400000000, 0.0010689200000000 ] - [ -0.0025811100000000, 0.0003576500000000, -0.0039394800000000 ] - [ -0.0020439100000000, 0.0012489300000000, -0.0023605100000000 ] - [ -0.0019470400000000, 0.0000515900000000, -0.0013350300000000 ] - [ -0.0073901900000000, 0.0025785300000000, 0.0040122700000000 ] - [ 0.0021502400000000, -0.0017881900000000, 0.0008671100000000 ] - [ 0.0006372900000000, 0.0013836700000000, 0.0002256400000000 ] - [ 0.0008081600000000, -0.0008513400000000, 0.0009875100000000 ] - [ 0.0005167000000000, 0.0001566200000000, 0.0008174700000000 ] - [ -0.0004750700000000, 0.0028235900000000, -0.0042199500000000 ] - [ -0.0012816100000000, -0.0010157600000000, -0.0010301100000000 ] - [ -0.0062119000000000, -0.0022618100000000, 0.0093577200000000 ] - [ -0.0008034100000000, 0.0010291600000000, -0.0007077800000000 ] - [ 0.0003228700000000, -0.0008582800000000, -0.0004384400000000 ] - [ 0.0019081200000000, 0.0022504900000000, 0.0005240800000000 ] - [ 0.0004271200000000, 0.0003906700000000, 0.0012160800000000 ] - [ 0.0001913800000000, -0.0005182100000000, 0.0002441800000000 ] - [ -0.0000474900000000, -0.0042014500000000, -0.0044956900000000 ] - [ -0.0007142200000000, 0.0007909900000000, -0.0001744100000000 ] - [ 0.0014940000000000, 0.0004499700000000, -0.0002805700000000 ] - [ 0.0013330000000000, 0.0000261500000000, -0.0002231900000000 ] - [ 0.0022699800000000, -0.0000031900000000, -0.0001107800000000 ] - [ 0.0004519300000000, 0.0003868100000000, 0.0001363900000000 ] - [ 0.0010778800000000, 0.0001257600000000, 0.0006715500000000 ] - [ 0.0005923600000000, -0.0005267600000000, 0.0005037100000000 ] - [ 0.0013057300000000, -0.0003037000000000, 0.0001100900000000 ] - [ 0.0009509500000000, -0.0001641100000000, -0.0001311200000000 ] - [ 0.0007613000000000, -0.0001378400000000, 0.0003392700000000 ] - [ 0.0007623200000000, -0.0000751100000000, 0.0003603300000000 ] - [ 0.0031659000000000, -0.0006868300000000, -0.0015481900000000 ] - [ 0.0000134800000000, 0.0000631800000000, -0.0001952400000000 ] - [ 0.0014213500000000, 0.0042143600000000, 0.0045588800000000 ] - [ 0.0001472200000000, -0.0016394100000000, 0.0015527400000000 ] - [ 0.0009373300000000, 0.0000450700000000, 0.0006636800000000 ] - [ 0.0005755900000000, 0.0001531900000000, 0.0003473900000000 ] - [ 0.0008404900000000, 0.0005870300000000, 0.0002468900000000 ] - [ 0.0005972000000000, 0.0004395900000000, 0.0000982500000000 ] - [ 0.0011165500000000, 0.0016708900000000, 0.0002517000000000 ] - [ 0.0022547200000000, -0.0013109200000000, 0.0006540300000000 ] - [ 0.0006040300000000, -0.0009720700000000, 0.0008361100000000 ] - [ 0.0006044900000000, 0.0010937300000000, 0.0015653500000000 ] - [ 0.0008985600000000, -0.0006115800000000, 0.0004276300000000 ] - [ 0.0005567100000000, -0.0005169500000000, 0.0001449900000000 ] - [ 0.0008835400000000, 0.0000695400000000, 0.0006476000000000 ] - [ 0.0010368700000000, -0.0002488400000000, 0.0008332500000000 ] - [ 0.0027101400000000, 0.0011152000000000, 0.0002863400000000 ] - [ 0.0000085900000000, 0.0000227200000000, -0.0003052200000000 ] - [ 0.0004388400000000, -0.0003445700000000, 0.0006266300000000 ] - [ 0.0000606000000000, -0.0007553500000000, 0.0004642500000000 ] - [ 0.0010964400000000, 0.0000409100000000, 0.0009432000000000 ] - [ 0.0008446100000000, 0.0002350100000000, 0.0007681700000000 ]- atom: 41 displacement: [ -0.0099996780069410, 0.0000000000000000, 0.0000802480996670 ] forces: - [ 0.0025606700000000, 0.0004251600000000, 0.0012055900000000 ] - [ 0.0016521100000000, 0.0003432500000000, 0.0007293700000000 ] - [ 0.0016603900000000, -0.0006069800000000, 0.0010980500000000 ] - [ 0.0018466600000000, -0.0001403100000000, 0.0011515500000000 ] - [ -0.0030589200000000, 0.0043161200000000, -0.0037584300000000 ] - [ -0.0020371400000000, -0.0033634000000000, -0.0030737200000000 ] - [ -0.0063097500000000, -0.0003163500000000, 0.0015398600000000 ] - [ -0.0021778100000000, -0.0001445900000000, -0.0006794700000000 ] - [ 0.0003799700000000, -0.0049501400000000, 0.0015501900000000 ] - [ 0.0003187000000000, 0.0040629000000000, 0.0019376800000000 ] - [ 0.0098273000000000, -0.0009268500000000, -0.0117945700000000 ] - [ -0.0008026900000000, 0.0001562700000000, -0.0003958000000000 ] - [ 0.0027066200000000, -0.0001919800000000, 0.0007033100000000 ] - [ 0.0015986900000000, 0.0002476500000000, 0.0006987100000000 ] - [ 0.0031969200000000, 0.0016538900000000, 0.0012134800000000 ] - [ 0.0026066300000000, -0.0014296400000000, 0.0011926100000000 ] - [ -0.1926362900000000, -0.0318404700000000, -0.1546677300000000 ] - [ -0.0014773100000000, 0.0005351500000000, -0.0016423000000000 ] - [ 0.0013614700000000, -0.0032851200000000, 0.0010572000000000 ] - [ 0.0015695000000000, 0.0031360600000000, 0.0015752300000000 ] - [ 0.0012550700000000, -0.0004281400000000, 0.0018468400000000 ] - [ -0.0000711400000000, 0.0002399600000000, 0.0008466300000000 ] - [ -0.0024722700000000, -0.0031084600000000, -0.0045370700000000 ] - [ -0.0011614700000000, 0.0038410300000000, -0.0025336600000000 ] - [ 0.0028291800000000, 0.0003790300000000, 0.0010333700000000 ] - [ 0.0026866500000000, 0.0000058400000000, 0.0011468500000000 ] - [ 0.0045753900000000, -0.0011033100000000, -0.0002906200000000 ] - [ -0.0005301300000000, 0.0012915300000000, -0.0010543300000000 ] - [ 0.0014255500000000, 0.0012027900000000, 0.0032890600000000 ] - [ 0.0001858800000000, -0.0016880300000000, 0.0015168700000000 ] - [ 0.0030064000000000, -0.0004022600000000, 0.0015569400000000 ] - [ 0.0023052400000000, -0.0000240300000000, 0.0011359500000000 ] - [ -0.0287315600000000, -0.0045139400000000, -0.0147585800000000 ] - [ 0.0011825500000000, 0.0001421400000000, -0.0001943900000000 ] - [ -0.0006254000000000, 0.0018578400000000, -0.0003506200000000 ] - [ -0.0004039100000000, -0.0014704600000000, -0.0005347800000000 ] - [ -0.0007574400000000, -0.0002040800000000, 0.0000771600000000 ] - [ -0.0001795900000000, -0.0002665600000000, 0.0002394200000000 ] - [ 0.0006084200000000, 0.0007917700000000, 0.0001857000000000 ] - [ 0.0002356500000000, -0.0011451400000000, -0.0000677400000000 ] - [ 0.2106365500000000, 0.0397765800000000, 0.1897872400000000 ] - [ 0.0011003100000000, -0.0002386200000000, 0.0005866700000000 ] - [ -0.0007961100000000, 0.0004237200000000, -0.0005169400000000 ] - [ -0.0007961400000000, -0.0005975900000000, -0.0005625400000000 ] - [ -0.0008662900000000, 0.0002126800000000, -0.0003693700000000 ] - [ -0.0002927900000000, 0.0001466900000000, -0.0000660800000000 ] - [ 0.0018687000000000, 0.0002739600000000, 0.0029368800000000 ] - [ 0.0013324700000000, -0.0006160400000000, 0.0013517800000000 ] - [ 0.0015570100000000, 0.0007335100000000, 0.0007065600000000 ] - [ 0.0068216500000000, -0.0019267700000000, -0.0047706000000000 ] - [ -0.0017461900000000, 0.0025458200000000, -0.0002346600000000 ] - [ -0.0002479100000000, -0.0006026600000000, 0.0004045800000000 ] - [ -0.0004281800000000, 0.0000715900000000, -0.0003640400000000 ] - [ -0.0001259700000000, -0.0009335300000000, -0.0001863300000000 ] - [ 0.0000778500000000, -0.0035800300000000, 0.0035649800000000 ] - [ 0.0008904600000000, 0.0002381200000000, 0.0003989000000000 ] - [ 0.0061003300000000, 0.0026149400000000, -0.0091591100000000 ] - [ 0.0008863200000000, -0.0007738800000000, 0.0010196600000000 ] - [ -0.0004110000000000, 0.0011233500000000, 0.0001303600000000 ] - [ -0.0019809700000000, -0.0019632400000000, -0.0008300000000000 ] - [ -0.0005234200000000, -0.0006525700000000, -0.0015243900000000 ] - [ -0.0002788000000000, 0.0002499100000000, -0.0005504600000000 ] - [ 0.0001318200000000, 0.0039073200000000, 0.0047788800000000 ] - [ 0.0007996100000000, -0.0010609200000000, 0.0004794100000000 ] - [ -0.0015157900000000, -0.0000531000000000, -0.0001755100000000 ] - [ -0.0013529400000000, 0.0003735900000000, -0.0002327000000000 ] - [ -0.0022655200000000, 0.0004026600000000, 0.0005707600000000 ] - [ -0.0004350300000000, 0.0000107900000000, 0.0003228200000000 ] - [ -0.0010558900000000, -0.0005250300000000, -0.0002157800000000 ] - [ -0.0005699400000000, 0.0001304600000000, -0.0000478900000000 ] - [ -0.0013226500000000, -0.0000942100000000, -0.0005686400000000 ] - [ -0.0009668000000000, -0.0002341900000000, -0.0003259000000000 ] - [ -0.0014810000000000, -0.0004931500000000, -0.0013494400000000 ] - [ -0.0014808000000000, -0.0005545300000000, -0.0013694100000000 ] - [ -0.0024723600000000, 0.0000553500000000, 0.0025890700000000 ] - [ 0.0007041600000000, -0.0006972100000000, 0.0012074200000000 ] - [ -0.0006847800000000, -0.0035972900000000, -0.0035506100000000 ] - [ 0.0005839500000000, 0.0022715300000000, -0.0005375800000000 ] - [ -0.0016572500000000, 0.0005869700000000, -0.0016733100000000 ] - [ -0.0012952500000000, 0.0004783700000000, -0.0013569500000000 ] - [ -0.0012381200000000, 0.0001893800000000, -0.0008795300000000 ] - [ -0.0009946900000000, 0.0003390600000000, -0.0007301700000000 ] - [ -0.0007240500000000, -0.0008978200000000, 0.0003797400000000 ] - [ -0.0018744700000000, 0.0020989900000000, -0.0000239900000000 ] - [ -0.0002063800000000, 0.0001984500000000, -0.0002007500000000 ] - [ -0.0002083400000000, -0.0018708100000000, -0.0009312000000000 ] - [ -0.0012962200000000, -0.0001652900000000, -0.0010618100000000 ] - [ -0.0009527200000000, -0.0002595200000000, -0.0007775500000000 ] - [ -0.0008021100000000, 0.0001984400000000, -0.0003415500000000 ] - [ -0.0009556100000000, 0.0005189200000000, -0.0005282900000000 ] - [ -0.0028093600000000, -0.0008558400000000, -0.0005967300000000 ] - [ -0.0000893200000000, 0.0002460400000000, 0.0000000300000000 ] - [ -0.0005172700000000, 0.0000752800000000, -0.0009293700000000 ] - [ -0.0001409100000000, 0.0004867200000000, -0.0007672400000000 ] - [ -0.0010167400000000, -0.0003092900000000, -0.0006394700000000 ] - [ -0.0007638900000000, -0.0005042300000000, -0.0004636800000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004800400000000, 0.0007824400000000, -0.0001944500000000 ] - [ -0.0002822000000000, -0.0000457500000000, -0.0001711500000000 ] - [ -0.0000942200000000, -0.0005096100000000, -0.0000136700000000 ] - [ -0.0006566800000000, -0.0004189500000000, -0.0004559900000000 ] - [ -0.0036620400000000, 0.0016294800000000, 0.0006977100000000 ] - [ 0.0042351600000000, -0.0047007300000000, -0.0007960500000000 ] - [ 0.0002759400000000, 0.0044543700000000, 0.0007508400000000 ] - [ 0.0003373200000000, -0.0025113400000000, 0.0003380700000000 ] - [ 0.0050657700000000, -0.0049460500000000, 0.0021572600000000 ] - [ -0.0073940900000000, -0.0067389300000000, -0.0045065600000000 ] - [ -0.0012275700000000, 0.0040134300000000, 0.0019383100000000 ] - [ 0.0002247400000000, -0.0026712000000000, 0.0001806100000000 ] - [ -0.0004744700000000, 0.0015118500000000, -0.0000597200000000 ] - [ -0.0004007800000000, -0.0015116400000000, -0.0002335500000000 ] - [ -0.0017728400000000, -0.0001182900000000, -0.0001814100000000 ] - [ 0.0006355000000000, -0.0001771800000000, -0.0001176100000000 ] - [ 0.0323847400000000, 0.0638414500000000, 0.0334584800000000 ] - [ 0.0010054300000000, -0.0057523500000000, 0.0007508000000000 ] - [ 0.0006783200000000, 0.0006831400000000, -0.0004239500000000 ] - [ -0.0031888300000000, -0.0002398500000000, 0.0001623300000000 ] - [ -0.0001624000000000, 0.0038573900000000, -0.0008528900000000 ] - [ -0.0008869400000000, -0.0020150100000000, -0.0000361900000000 ] - [ 0.0008047000000000, -0.0020773200000000, 0.0011622900000000 ] - [ 0.0031922000000000, -0.0015953900000000, -0.0007369500000000 ] - [ 0.0001547800000000, 0.0001313000000000, -0.0002491200000000 ] - [ 0.0005384500000000, -0.0000180000000000, -0.0002678900000000 ] - [ -0.0010958500000000, 0.0032318200000000, -0.0002526300000000 ] - [ -0.0006574600000000, -0.0024476800000000, 0.0005748900000000 ] - [ -0.0036841000000000, -0.0006043000000000, -0.0044528000000000 ] - [ 0.0016159900000000, 0.0007166800000000, 0.0035171500000000 ] - [ 0.0002767700000000, 0.0006955000000000, -0.0002977000000000 ] - [ 0.0004029500000000, -0.0007437300000000, -0.0002929100000000 ] - [ 0.0047380600000000, -0.0090239500000000, 0.0018645500000000 ] - [ -0.0001966100000000, 0.0012293000000000, -0.0002868000000000 ] - [ -0.0015862000000000, 0.0000843000000000, 0.0006491100000000 ] - [ 0.0027337700000000, 0.0006492400000000, -0.0005279200000000 ] - [ -0.0002001100000000, -0.0012880500000000, -0.0000379400000000 ] - [ 0.0000435500000000, 0.0005097500000000, 0.0002638600000000 ] - [ -0.0001580500000000, 0.0007584500000000, -0.0011417200000000 ] - [ -0.0015209600000000, 0.0008986300000000, 0.0024918400000000 ] - [ -0.0411116700000000, -0.0719196800000000, -0.0464430500000000 ] - [ -0.0004330400000000, 0.0015091900000000, -0.0007898400000000 ] - [ 0.0000728100000000, -0.0003505900000000, 0.0005725600000000 ] - [ 0.0010991700000000, -0.0003536300000000, 0.0007689700000000 ] - [ 0.0004603300000000, -0.0004046000000000, 0.0009394000000000 ] - [ 0.0005257000000000, 0.0007569300000000, 0.0006137700000000 ] - [ -0.0004082500000000, 0.0006805400000000, -0.0021671300000000 ] - [ -0.0012858100000000, 0.0008766200000000, -0.0001985800000000 ] - [ -0.0012341200000000, 0.0040389400000000, -0.0001709300000000 ] - [ 0.0157719500000000, 0.0163267800000000, 0.0306729400000000 ] - [ 0.0001882200000000, -0.0004973700000000, 0.0004046800000000 ] - [ 0.0007873700000000, 0.0011964400000000, 0.0000772900000000 ] - [ -0.0008476800000000, -0.0018203000000000, -0.0007737000000000 ] - [ 0.0005132400000000, 0.0006915300000000, 0.0008760100000000 ] - [ 0.0008686700000000, -0.0009721500000000, -0.0012645800000000 ] - [ -0.0003831900000000, 0.0012971900000000, -0.0010338000000000 ] - [ -0.0108992500000000, -0.0000413100000000, -0.0239720600000000 ] - [ -0.0000371400000000, 0.0043350500000000, -0.0013303200000000 ] - [ -0.0003592400000000, 0.0005019400000000, -0.0000701800000000 ] - [ 0.0005860100000000, -0.0001985500000000, -0.0001529100000000 ] - [ 0.0015511700000000, -0.0024681800000000, 0.0020086800000000 ] - [ -0.0002701600000000, 0.0008285600000000, -0.0006348600000000 ] - [ -0.0022175600000000, -0.0010158100000000, 0.0003687100000000 ] - [ -0.0002598700000000, 0.0015085600000000, 0.0007835700000000 ] - [ 0.0004441200000000, 0.0002105000000000, -0.0002321100000000 ] - [ 0.0000099500000000, 0.0002224600000000, -0.0002090500000000 ] - [ 0.0003031100000000, -0.0003424200000000, 0.0002035200000000 ] - [ 0.0001134600000000, 0.0006837600000000, 0.0001860500000000 ] - [ 0.0016151300000000, -0.0000769200000000, 0.0006536600000000 ] - [ -0.0008960100000000, -0.0003335400000000, -0.0000063300000000 ] - [ 0.0002365200000000, -0.0005324100000000, -0.0001805900000000 ] - [ 0.0002000300000000, 0.0001120400000000, -0.0002206800000000 ] - [ -0.0001206200000000, -0.0002772800000000, -0.0003425700000000 ] - [ -0.0001812600000000, -0.0002776900000000, -0.0003314900000000 ] - [ 0.0007361800000000, -0.0020091300000000, 0.0008212100000000 ] - [ -0.0000236100000000, 0.0008337900000000, 0.0003065600000000 ] - [ 0.0042969000000000, 0.0043372500000000, 0.0065590900000000 ] - [ -0.0016240300000000, 0.0020167900000000, -0.0022935600000000 ] - [ -0.0000888300000000, 0.0000406700000000, -0.0002938500000000 ] - [ -0.0001972600000000, 0.0004955100000000, -0.0003347000000000 ] - [ 0.0000998400000000, 0.0002316600000000, -0.0001889100000000 ] - [ -0.0001593200000000, 0.0005986100000000, -0.0002435600000000 ] - [ 0.0014193200000000, 0.0020303800000000, 0.0003152500000000 ] - [ -0.0008363400000000, -0.0007433300000000, 0.0006794400000000 ] - [ -0.0001047500000000, -0.0015662700000000, -0.0006048100000000 ] - [ 0.0008267700000000, 0.0015157800000000, 0.0019557000000000 ] - [ 0.0000887900000000, -0.0007962600000000, -0.0000364400000000 ] - [ -0.0000995500000000, -0.0000577500000000, -0.0003554100000000 ] - [ 0.0003175500000000, 0.0001864900000000, 0.0003383000000000 ] - [ 0.0001237500000000, -0.0000217900000000, 0.0002163100000000 ] - [ 0.0012840300000000, -0.0010460300000000, -0.0002629700000000 ] - [ -0.0005440800000000, 0.0011595400000000, 0.0000495200000000 ] - [ 0.0006531900000000, -0.0013009800000000, 0.0013037000000000 ] - [ -0.0005580100000000, 0.0008604200000000, -0.0014495200000000 ] - [ 0.0001166700000000, -0.0004572200000000, 0.0000963000000000 ] - [ 0.0003090100000000, 0.0002740700000000, 0.0004467900000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004925600000000, -0.0000287400000000, 0.0002014600000000 ] - [ 0.0002870900000000, 0.0007966900000000, 0.0001752000000000 ] - [ 0.0001016500000000, -0.0002448300000000, 0.0000189900000000 ] - [ 0.0006617000000000, -0.0003306200000000, 0.0004582100000000 ] - [ 0.0034869600000000, -0.0011219800000000, -0.0005762800000000 ] - [ -0.0042245500000000, 0.0054368800000000, 0.0007779500000000 ] - [ -0.0003011200000000, -0.0051984800000000, -0.0007334900000000 ] - [ -0.0003461600000000, 0.0017595800000000, -0.0003389900000000 ] - [ -0.0050439100000000, 0.0048759000000000, -0.0021432700000000 ] - [ 0.0073861400000000, 0.0067565700000000, 0.0045255500000000 ] - [ 0.0012750800000000, -0.0040199000000000, -0.0020128700000000 ] - [ -0.0002339900000000, 0.0026681400000000, -0.0001833700000000 ] - [ 0.0004824700000000, -0.0015144500000000, 0.0000636400000000 ] - [ 0.0004098200000000, 0.0015127000000000, 0.0002362600000000 ] - [ 0.0017887300000000, 0.0001161600000000, 0.0001872300000000 ] - [ -0.0006262800000000, 0.0001784300000000, 0.0001201000000000 ] - [ -0.0317868100000000, -0.0644975400000000, -0.0344775400000000 ] - [ 0.0004108100000000, 0.0058949200000000, -0.0008225200000000 ] - [ -0.0020949800000000, -0.0005597100000000, 0.0004902700000000 ] - [ 0.0017652500000000, 0.0004003900000000, -0.0000915400000000 ] - [ -0.0012589500000000, -0.0039863400000000, 0.0009228600000000 ] - [ -0.0005403100000000, 0.0018704000000000, 0.0001015300000000 ] - [ 0.0005938300000000, 0.0019265200000000, -0.0012356500000000 ] - [ -0.0017621400000000, 0.0014709500000000, 0.0006644100000000 ] - [ 0.0012842500000000, 0.0000100500000000, 0.0001919900000000 ] - [ 0.0008982500000000, 0.0001616500000000, 0.0002105500000000 ] - [ -0.0003328600000000, -0.0030947600000000, 0.0003038300000000 ] - [ -0.0007666900000000, 0.0026014100000000, -0.0005155700000000 ] - [ 0.0022561700000000, 0.0004612400000000, 0.0045232000000000 ] - [ -0.0030392600000000, -0.0008536100000000, -0.0034460900000000 ] - [ 0.0011619700000000, -0.0008391000000000, 0.0002419300000000 ] - [ 0.0010343900000000, 0.0006030300000000, 0.0002363400000000 ] - [ -0.0048459100000000, 0.0093619500000000, -0.0023678700000000 ] - [ 0.0001869600000000, -0.0008300600000000, -0.0001696400000000 ] - [ 0.0015946100000000, 0.0003257500000000, -0.0001916200000000 ] - [ -0.0027092300000000, -0.0002593600000000, 0.0009742100000000 ] - [ 0.0002172500000000, 0.0008871600000000, 0.0004920900000000 ] - [ -0.0000250800000000, -0.0009070800000000, 0.0001925400000000 ] - [ 0.0001548600000000, -0.0011500200000000, 0.0006778700000000 ] - [ 0.0014934200000000, -0.0012963600000000, -0.0029283900000000 ] - [ 0.0413904900000000, 0.0721863000000000, 0.0459010900000000 ] - [ -0.0002763200000000, -0.0021392100000000, -0.0002124600000000 ] - [ 0.0006385800000000, -0.0002762600000000, 0.0004308100000000 ] - [ -0.0003860700000000, -0.0002796000000000, 0.0002339900000000 ] - [ 0.0002510700000000, 0.0010316700000000, 0.0000651600000000 ] - [ 0.0001877900000000, -0.0001268600000000, 0.0003908300000000 ] - [ -0.0002963600000000, -0.0000458000000000, 0.0011792600000000 ] - [ 0.0005733100000000, -0.0002511400000000, -0.0008017200000000 ] - [ 0.0008530100000000, -0.0032538100000000, -0.0004486600000000 ] - [ -0.0160589000000000, -0.0153903600000000, -0.0308961600000000 ] - [ 0.0001965200000000, 0.0012851000000000, 0.0002256400000000 ] - [ -0.0003932700000000, -0.0004245700000000, 0.0005550800000000 ] - [ 0.0012353500000000, 0.0010421200000000, 0.0013975200000000 ] - [ -0.0001188600000000, -0.0014689000000000, -0.0002454000000000 ] - [ -0.0012536600000000, 0.0001779200000000, 0.0006454200000000 ] - [ -0.0000025700000000, -0.0020702000000000, 0.0004034800000000 ] - [ 0.0109480100000000, 0.0004263200000000, 0.0243613200000000 ] - [ 0.0001216500000000, -0.0040637000000000, 0.0016388500000000 ] - [ 0.0002741600000000, -0.0002254000000000, -0.0002333700000000 ] - [ -0.0006782100000000, 0.0004535500000000, -0.0001572800000000 ] - [ -0.0016251300000000, 0.0021834400000000, -0.0023148300000000 ] - [ 0.0001864900000000, -0.0010934500000000, 0.0003262300000000 ] - [ 0.0023208300000000, 0.0007645400000000, -0.0000521300000000 ] - [ 0.0003446400000000, -0.0017779500000000, -0.0004734900000000 ] - [ -0.0004679200000000, 0.0001883400000000, -0.0002246300000000 ] - [ -0.0000315200000000, 0.0001758200000000, -0.0002473300000000 ] - [ -0.0002887300000000, 0.0007418900000000, 0.0002544200000000 ] - [ -0.0000996500000000, -0.0002864100000000, 0.0002718200000000 ] - [ -0.0016063500000000, -0.0003220000000000, -0.0002000300000000 ] - [ 0.0009094500000000, -0.0000661100000000, 0.0004619700000000 ] - [ -0.0002587900000000, 0.0001345900000000, -0.0002767400000000 ] - [ -0.0002210300000000, -0.0005111200000000, -0.0002360500000000 ] - [ -0.0006021800000000, -0.0003533500000000, -0.0006700900000000 ] - [ -0.0005402600000000, -0.0003538400000000, -0.0006797500000000 ] - [ -0.0000111100000000, 0.0013832800000000, 0.0001924200000000 ] - [ 0.0007398400000000, -0.0014683300000000, 0.0007044700000000 ] - [ -0.0036135400000000, -0.0037554700000000, -0.0056061400000000 ] - [ 0.0023334400000000, -0.0013726300000000, 0.0032871200000000 ] - [ -0.0006345500000000, 0.0005919300000000, -0.0007200900000000 ] - [ -0.0005253000000000, 0.0001366100000000, -0.0006781200000000 ] - [ -0.0005004200000000, 0.0005464200000000, -0.0004453200000000 ] - [ -0.0002404400000000, 0.0001780100000000, -0.0003907300000000 ] - [ -0.0010352700000000, -0.0012616700000000, 0.0003116000000000 ] - [ 0.0012274500000000, 0.0015211100000000, -0.0000469400000000 ] - [ 0.0004992000000000, 0.0007876400000000, 0.0012354800000000 ] - [ -0.0004342700000000, -0.0022989000000000, -0.0013294100000000 ] - [ -0.0004880900000000, 0.0000208300000000, -0.0005984300000000 ] - [ -0.0002989400000000, -0.0007197800000000, -0.0002779200000000 ] - [ -0.0002387400000000, 0.0000831000000000, -0.0000337400000000 ] - [ -0.0000450500000000, 0.0002907800000000, 0.0000882700000000 ] - [ -0.0013743200000000, 0.0013202300000000, -0.0000445600000000 ] - [ 0.0004604300000000, -0.0008956000000000, -0.0003587700000000 ] - [ -0.0007359400000000, 0.0010390100000000, -0.0016185400000000 ] - [ 0.0004737900000000, -0.0011267400000000, 0.0011369700000000 ] - [ -0.0000383800000000, 0.0001885100000000, 0.0002084600000000 ] - [ -0.0002313000000000, -0.0005434100000000, -0.0001423900000000 ]- atom: 41 displacement: [ -0.0043434816996541, 0.0000000000000000, 0.0090074506229437 ] forces: - [ -0.0002188100000000, 0.0003849000000000, -0.0003958400000000 ] - [ -0.0004647600000000, 0.0003733600000000, -0.0003127000000000 ] - [ -0.0008762500000000, -0.0001487000000000, -0.0003536000000000 ] - [ -0.0008083600000000, -0.0005321400000000, -0.0002921300000000 ] - [ 0.0021703800000000, 0.0014222400000000, 0.0054958200000000 ] - [ 0.0020493200000000, -0.0015545700000000, 0.0015091400000000 ] - [ -0.0022088700000000, -0.0004593300000000, 0.0041129500000000 ] - [ 0.0007129900000000, -0.0002325500000000, 0.0001364400000000 ] - [ -0.0058190800000000, 0.0088253200000000, -0.0029121800000000 ] - [ -0.0051145500000000, -0.0044271000000000, -0.0040215900000000 ] - [ 0.0082782000000000, 0.0001988400000000, -0.0014245800000000 ] - [ 0.0006191000000000, 0.0000800700000000, 0.0006832300000000 ] - [ -0.0017597900000000, 0.0001825000000000, -0.0017365500000000 ] - [ -0.0007858900000000, -0.0001000000000000, -0.0007843000000000 ] - [ -0.0003845500000000, -0.0000606400000000, 0.0008259100000000 ] - [ -0.0004078100000000, 0.0000371200000000, 0.0005585000000000 ] - [ 0.0634367800000000, 0.0194667300000000, 0.1605072200000000 ] - [ -0.0001551800000000, 0.0005043300000000, 0.0028146900000000 ] - [ -0.0023198600000000, -0.0010001700000000, 0.0006242800000000 ] - [ -0.0021303300000000, 0.0012140800000000, 0.0006551300000000 ] - [ -0.0001187600000000, -0.0011879200000000, -0.0022891900000000 ] - [ -0.0007352600000000, 0.0000289300000000, -0.0007939300000000 ] - [ 0.0055758500000000, -0.0043574100000000, -0.0038678100000000 ] - [ 0.0049102400000000, 0.0045781800000000, -0.0030001400000000 ] - [ 0.0003532000000000, -0.0001166600000000, -0.0007027900000000 ] - [ 0.0003941300000000, 0.0002269100000000, -0.0006577600000000 ] - [ 0.0008080500000000, -0.0001461100000000, 0.0003215700000000 ] - [ 0.0000043100000000, 0.0003798800000000, -0.0000294300000000 ] - [ -0.0031171500000000, -0.0017905000000000, -0.0016331200000000 ] - [ -0.0024871900000000, 0.0018032100000000, -0.0005281400000000 ] - [ -0.0004015200000000, 0.0000000200000000, -0.0001220100000000 ] - [ -0.0000261800000000, -0.0000082700000000, -0.0002200500000000 ] - [ -0.0099064200000000, -0.0011254900000000, -0.0143175500000000 ] - [ 0.0008059200000000, 0.0001285000000000, -0.0010758200000000 ] - [ 0.0026108900000000, 0.0002219100000000, -0.0013313300000000 ] - [ 0.0024780100000000, 0.0000292700000000, -0.0010271200000000 ] - [ -0.0015820100000000, 0.0000282000000000, 0.0018695000000000 ] - [ -0.0003503600000000, -0.0002309400000000, 0.0005779400000000 ] - [ -0.0042513400000000, -0.0005693600000000, 0.0032244900000000 ] - [ -0.0036481100000000, -0.0004358300000000, 0.0028466900000000 ] - [ -0.0861068200000000, -0.0240922100000000, -0.2029248700000000 ] - [ -0.0007156500000000, -0.0005417800000000, -0.0019153800000000 ] - [ 0.0008169300000000, -0.0002318900000000, 0.0004548700000000 ] - [ 0.0007746400000000, -0.0005032100000000, 0.0004349400000000 ] - [ 0.0006167200000000, 0.0006648400000000, 0.0015244700000000 ] - [ 0.0005901400000000, 0.0003410200000000, 0.0008972800000000 ] - [ -0.0024619600000000, 0.0017898100000000, 0.0016315800000000 ] - [ -0.0012840500000000, -0.0003591900000000, 0.0005915400000000 ] - [ -0.0001031900000000, -0.0015318200000000, -0.0012232300000000 ] - [ 0.0173318500000000, 0.0201352400000000, 0.0139795800000000 ] - [ -0.0000831700000000, 0.0011727300000000, -0.0000071700000000 ] - [ 0.0005857300000000, 0.0003846300000000, 0.0001913900000000 ] - [ 0.0018375900000000, 0.0003239700000000, 0.0020634400000000 ] - [ 0.0003283600000000, -0.0002448900000000, 0.0006046500000000 ] - [ -0.0045317000000000, -0.0042967000000000, 0.0020498300000000 ] - [ -0.0010939200000000, 0.0003974200000000, -0.0002338600000000 ] - [ 0.0231435600000000, -0.0191625900000000, 0.0265057800000000 ] - [ -0.0001289300000000, 0.0019589900000000, -0.0006477800000000 ] - [ 0.0003240300000000, 0.0001131100000000, -0.0002970700000000 ] - [ -0.0003716800000000, -0.0006424300000000, -0.0005148300000000 ] - [ 0.0010644900000000, -0.0008049300000000, 0.0008305100000000 ] - [ 0.0001537400000000, -0.0004906900000000, 0.0002267800000000 ] - [ -0.0045086300000000, 0.0036174400000000, 0.0028783100000000 ] - [ -0.0007840500000000, -0.0010981100000000, -0.0000161800000000 ] - [ 0.0000073600000000, 0.0002491900000000, -0.0000061300000000 ] - [ 0.0000379800000000, 0.0001844700000000, -0.0000611800000000 ] - [ -0.0008358100000000, 0.0002372700000000, 0.0006509100000000 ] - [ -0.0004276100000000, 0.0001777400000000, 0.0005922000000000 ] - [ 0.0016511400000000, 0.0000043100000000, -0.0000593000000000 ] - [ 0.0011425400000000, -0.0003889200000000, -0.0001659200000000 ] - [ 0.0009429400000000, -0.0002284100000000, -0.0003949500000000 ] - [ 0.0005594700000000, -0.0001878400000000, -0.0003098000000000 ] - [ -0.0000680800000000, -0.0002373700000000, -0.0001076000000000 ] - [ -0.0000862800000000, -0.0002727600000000, -0.0001163300000000 ] - [ -0.0026970400000000, -0.0004337800000000, 0.0045712500000000 ] - [ -0.0001198700000000, -0.0003044300000000, 0.0005900800000000 ] - [ 0.0035565700000000, 0.0040618500000000, 0.0013032500000000 ] - [ 0.0013977000000000, -0.0013335300000000, 0.0005520800000000 ] - [ 0.0001263300000000, 0.0002432700000000, -0.0003130200000000 ] - [ 0.0000000800000000, 0.0002324000000000, -0.0003081600000000 ] - [ 0.0001009300000000, 0.0005429000000000, 0.0000588800000000 ] - [ 0.0000118500000000, 0.0004110100000000, -0.0000924300000000 ] - [ -0.0005206200000000, 0.0000268500000000, -0.0001274400000000 ] - [ -0.0001923100000000, 0.0003275100000000, 0.0000923600000000 ] - [ 0.0017791800000000, -0.0016164100000000, 0.0011683100000000 ] - [ 0.0005307700000000, 0.0007345300000000, 0.0012420300000000 ] - [ 0.0001779400000000, -0.0003758400000000, -0.0002927100000000 ] - [ 0.0001007400000000, -0.0004236500000000, -0.0002408300000000 ] - [ 0.0003047000000000, 0.0000744600000000, 0.0004702900000000 ] - [ 0.0003671800000000, -0.0001023300000000, 0.0005810500000000 ] - [ -0.0005170000000000, 0.0004239800000000, -0.0004575400000000 ] - [ -0.0002731300000000, 0.0000102600000000, -0.0004218600000000 ] - [ 0.0015880200000000, 0.0005134400000000, 0.0007583500000000 ] - [ 0.0001512500000000, -0.0008338200000000, 0.0004469000000000 ] - [ 0.0003603500000000, -0.0001574700000000, 0.0001677500000000 ] - [ 0.0003197500000000, -0.0000884300000000, 0.0002110700000000 ]- atom: 41 displacement: [ 0.0043434816996541, 0.0000000000000000, -0.0090074506229437 ] forces: - [ 0.0002369900000000, 0.0003678200000000, 0.0004035900000000 ] - [ 0.0004713000000000, 0.0003799400000000, 0.0003173500000000 ] - [ 0.0008831000000000, -0.0006044800000000, 0.0003588400000000 ] - [ 0.0008169700000000, -0.0002195800000000, 0.0002980200000000 ] - [ -0.0022962000000000, -0.0008258300000000, -0.0054303800000000 ] - [ -0.0020745400000000, 0.0023230700000000, -0.0015129400000000 ] - [ 0.0022813100000000, -0.0003706600000000, -0.0049068600000000 ] - [ -0.0007222100000000, -0.0005181400000000, -0.0001409600000000 ] - [ 0.0058289600000000, -0.0088569600000000, 0.0029423500000000 ] - [ 0.0051391900000000, 0.0044828800000000, 0.0040538500000000 ] - [ -0.0082454400000000, -0.0002148900000000, 0.0012903300000000 ] - [ -0.0006284800000000, -0.0000743300000000, -0.0006931900000000 ] - [ 0.0017876600000000, -0.0001871000000000, 0.0017500300000000 ] - [ 0.0007939900000000, 0.0001022300000000, 0.0007893300000000 ] - [ 0.0003962700000000, 0.0000661500000000, -0.0008253000000000 ] - [ 0.0004164000000000, -0.0000421700000000, -0.0005576600000000 ] - [ -0.0591665400000000, -0.0187410900000000, -0.1594816000000000 ] - [ 0.0015761600000000, -0.0003566800000000, -0.0028870900000000 ] - [ 0.0009003800000000, 0.0011166400000000, -0.0005592800000000 ] - [ 0.0007211400000000, -0.0010496100000000, -0.0005864500000000 ] - [ -0.0013024900000000, 0.0010277000000000, 0.0023640400000000 ] - [ -0.0006928600000000, -0.0001650000000000, 0.0008601000000000 ] - [ -0.0041711300000000, 0.0042300800000000, 0.0037936200000000 ] - [ -0.0035089200000000, -0.0047353200000000, 0.0029430000000000 ] - [ 0.0010871800000000, 0.0002619400000000, 0.0006482700000000 ] - [ 0.0010448800000000, -0.0000869700000000, 0.0006041600000000 ] - [ -0.0022249100000000, 0.0002783400000000, -0.0002323400000000 ] - [ -0.0014373700000000, -0.0002322500000000, 0.0000879800000000 ] - [ 0.0016983800000000, 0.0016732400000000, 0.0016915300000000 ] - [ 0.0010613800000000, -0.0019734500000000, 0.0005786900000000 ] - [ 0.0018469600000000, -0.0001447500000000, 0.0000672800000000 ] - [ 0.0014647000000000, -0.0001328400000000, 0.0001638400000000 ] - [ 0.0096861300000000, 0.0014887600000000, 0.0138369100000000 ] - [ -0.0008199600000000, 0.0002684900000000, 0.0006219800000000 ] - [ -0.0025916700000000, 0.0001874200000000, 0.0017767500000000 ] - [ -0.0024651500000000, 0.0003560400000000, 0.0014754300000000 ] - [ 0.0016010800000000, -0.0004241200000000, -0.0014178000000000 ] - [ 0.0003676800000000, -0.0001692500000000, -0.0001219200000000 ] - [ 0.0042459400000000, 0.0001685500000000, -0.0036797400000000 ] - [ 0.0036510000000000, 0.0000351700000000, -0.0033177500000000 ] - [ 0.0822271000000000, 0.0232568100000000, 0.2014608000000000 ] - [ 0.0000048700000000, -0.0000902500000000, 0.0009144800000000 ] - [ -0.0001069700000000, -0.0003943800000000, 0.0005463300000000 ] - [ -0.0000669200000000, -0.0001300200000000, 0.0005658000000000 ] - [ 0.0000932600000000, -0.0000316900000000, -0.0005215500000000 ] - [ 0.0001214500000000, 0.0002869500000000, 0.0001054000000000 ] - [ 0.0017685000000000, -0.0011747500000000, -0.0026370200000000 ] - [ 0.0005792400000000, 0.0009913500000000, -0.0015984800000000 ] - [ -0.0002884400000000, 0.0023064600000000, 0.0005870100000000 ] - [ -0.0175773800000000, -0.0192038900000000, -0.0146083800000000 ] - [ 0.0004626600000000, -0.0003788900000000, 0.0006378300000000 ] - [ -0.0001963700000000, 0.0003820200000000, 0.0004423800000000 ] - [ -0.0014345500000000, -0.0010866300000000, -0.0014250600000000 ] - [ 0.0000630500000000, -0.0005371900000000, 0.0000221000000000 ] - [ 0.0041892200000000, 0.0035433900000000, -0.0026776500000000 ] - [ 0.0007047800000000, -0.0011816200000000, -0.0003902300000000 ] - [ -0.0227499600000000, 0.0191766500000000, -0.0259529500000000 ] - [ 0.0002125400000000, -0.0016929400000000, 0.0009561000000000 ] - [ -0.0004088800000000, 0.0001623400000000, -0.0000050700000000 ] - [ 0.0002735200000000, 0.0008975800000000, 0.0002083300000000 ] - [ -0.0011527200000000, 0.0005344000000000, -0.0011509400000000 ] - [ -0.0002395200000000, 0.0002215300000000, -0.0005350800000000 ] - [ 0.0046425900000000, -0.0038974100000000, -0.0025624300000000 ] - [ 0.0008734600000000, 0.0008311800000000, 0.0003267600000000 ] - [ -0.0000291900000000, 0.0001474800000000, -0.0004529200000000 ] - [ -0.0000584600000000, 0.0002148000000000, -0.0003970500000000 ] - [ 0.0008441800000000, 0.0001630400000000, -0.0001998700000000 ] - [ 0.0004448300000000, 0.0002194900000000, -0.0001360300000000 ] - [ -0.0016474800000000, -0.0004064100000000, 0.0005191500000000 ] - [ -0.0011331200000000, -0.0000057900000000, 0.0006262700000000 ] - [ -0.0009704300000000, -0.0001688900000000, -0.0000620400000000 ] - [ -0.0005802100000000, -0.0002110800000000, -0.0001474200000000 ] - [ -0.0006551800000000, -0.0003945200000000, -0.0009055800000000 ] - [ -0.0006366700000000, -0.0003586300000000, -0.0008967600000000 ] - [ 0.0034112100000000, -0.0001919800000000, -0.0036017300000000 ] - [ 0.0008398600000000, -0.0003307500000000, 0.0004190100000000 ] - [ -0.0028491100000000, -0.0034594900000000, -0.0002820200000000 ] - [ -0.0006782900000000, 0.0019735900000000, 0.0004679500000000 ] - [ -0.0008521600000000, 0.0003903800000000, -0.0007025200000000 ] - [ -0.0007227900000000, 0.0003993800000000, -0.0007049700000000 ] - [ -0.0005027900000000, 0.0002319400000000, -0.0006960100000000 ] - [ -0.0004110200000000, 0.0003655400000000, -0.0005425000000000 ] - [ 0.0009129900000000, 0.0007453900000000, 0.0007603700000000 ] - [ 0.0005839500000000, 0.0004591600000000, 0.0005329300000000 ] - [ -0.0014019200000000, 0.0008599600000000, -0.0005386100000000 ] - [ -0.0001382300000000, -0.0015196000000000, -0.0006134600000000 ] - [ -0.0005778600000000, -0.0003991800000000, -0.0003428000000000 ] - [ -0.0004989600000000, -0.0003525000000000, -0.0003932100000000 ] - [ -0.0002256800000000, 0.0001941100000000, -0.0001671900000000 ] - [ -0.0002906800000000, 0.0003752300000000, -0.0002813900000000 ] - [ 0.0004289800000000, -0.0001612800000000, 0.0001436800000000 ] - [ 0.0001921400000000, 0.0002576900000000, 0.0001165400000000 ] - [ -0.0016905600000000, -0.0007944000000000, -0.0010685500000000 ] - [ -0.0002347200000000, 0.0005712000000000, -0.0007550200000000 ] - [ -0.0002833400000000, -0.0001112600000000, 0.0001350600000000 ] - [ -0.0002411200000000, -0.0001825700000000, 0.0000922100000000 ]- atom: 49 displacement: [ 0.0099996780069410, 0.0000000000000000, -0.0000802480996670 ] forces: - [ -0.0012802100000000, 0.0001264100000000, -0.0005407400000000 ] - [ -0.0018959900000000, 0.0005090000000000, -0.0009946000000000 ] - [ -0.0021688000000000, -0.0011500700000000, -0.0014077400000000 ] - [ -0.0010541500000000, -0.0000614200000000, -0.0006364500000000 ] - [ 0.0039337900000000, 0.0007631900000000, 0.0009433200000000 ] - [ 0.0003172500000000, -0.0016800600000000, 0.0010699200000000 ] - [ 0.0007826200000000, 0.0003822300000000, 0.0006292900000000 ] - [ 0.0013368300000000, -0.0010795400000000, -0.0007683700000000 ] - [ 0.0447920900000000, 0.0238563700000000, 0.0238065700000000 ] - [ 0.0026700800000000, 0.0008352600000000, 0.0005419400000000 ] - [ 0.0021626900000000, -0.0007360800000000, 0.0015673300000000 ] - [ -0.0033465200000000, -0.0003689900000000, 0.0097873700000000 ] - [ -0.0017074400000000, 0.0002899000000000, -0.0004231900000000 ] - [ -0.0021733500000000, -0.0002039700000000, -0.0003828700000000 ] - [ -0.0029340300000000, 0.0000077000000000, -0.0013805700000000 ] - [ -0.0018131400000000, -0.0002734400000000, -0.0008034600000000 ] - [ 0.0033536400000000, 0.0001118400000000, 0.0018982400000000 ] - [ 0.0696366000000000, -0.0456656400000000, -0.0160105200000000 ] - [ -0.0080378800000000, -0.0003432500000000, 0.0010084500000000 ] - [ -0.0007930500000000, 0.0029849100000000, -0.0008757300000000 ] - [ -0.0003938000000000, -0.0011221000000000, -0.0004720400000000 ] - [ 0.0016405700000000, 0.0062072200000000, -0.0042905400000000 ] - [ 0.0047889400000000, -0.0007196400000000, 0.0065703700000000 ] - [ 0.0017473900000000, 0.0010621000000000, 0.0021325900000000 ] - [ -0.0012590400000000, -0.0001378300000000, -0.0010746300000000 ] - [ -0.0007633900000000, 0.0000544700000000, -0.0008616800000000 ] - [ -0.0021884700000000, 0.0015925900000000, -0.0000599500000000 ] - [ -0.0035775600000000, -0.0009655700000000, -0.0015687800000000 ] - [ -0.0022176700000000, -0.0000687200000000, -0.0017020300000000 ] - [ -0.0014431800000000, -0.0003113500000000, -0.0005749600000000 ] - [ -0.0006643900000000, 0.0000496900000000, -0.0009940700000000 ] - [ -0.0010361200000000, 0.0000331300000000, -0.0014141400000000 ] - [ -0.0018318800000000, 0.0003990200000000, -0.0002505200000000 ] - [ 0.0221566000000000, -0.0225582500000000, -0.0250350900000000 ] - [ 0.0104614300000000, 0.0032629800000000, -0.0018090200000000 ] - [ -0.0008029000000000, -0.0009747900000000, 0.0009640200000000 ] - [ -0.0005131800000000, -0.0000802200000000, 0.0000991600000000 ] - [ -0.0016957800000000, -0.0006957200000000, 0.0006170500000000 ] - [ -0.0040257000000000, -0.0007654200000000, -0.0028309800000000 ] - [ -0.0004990100000000, -0.0003646500000000, -0.0007904000000000 ] - [ -0.0021027600000000, -0.0013525200000000, -0.0012315100000000 ] - [ -0.0073363600000000, 0.0153809700000000, 0.0153465800000000 ] - [ 0.0023123000000000, -0.0003116500000000, 0.0011413500000000 ] - [ 0.0008024700000000, -0.0009072200000000, 0.0011519300000000 ] - [ 0.0006764400000000, 0.0006281600000000, 0.0007988500000000 ] - [ 0.0009856800000000, -0.0007236800000000, 0.0026085500000000 ] - [ -0.0006479100000000, -0.0007468600000000, -0.0054855000000000 ] - [ -0.0014479900000000, 0.0005009400000000, -0.0020310200000000 ] - [ -0.1296400100000000, 0.0298783700000000, -0.0031838500000000 ] - [ -0.0009324200000000, 0.0002451700000000, -0.0008499300000000 ] - [ 0.0017974800000000, 0.0026677100000000, -0.0011636200000000 ] - [ 0.0018096900000000, -0.0019448000000000, 0.0010427700000000 ] - [ 0.0004971100000000, 0.0010821700000000, 0.0014178700000000 ] - [ -0.0001759700000000, -0.0023054000000000, 0.0001590000000000 ] - [ -0.0008879300000000, -0.0007174400000000, -0.0008030200000000 ] - [ -0.0019332100000000, 0.0016392300000000, -0.0034768800000000 ] - [ -0.0030795800000000, -0.0006798100000000, -0.0010423100000000 ] - [ -0.0102326100000000, 0.0022385500000000, -0.0033848400000000 ] - [ 0.0013427100000000, 0.0003989600000000, -0.0007016900000000 ] - [ -0.0001785500000000, -0.0004279600000000, -0.0004321200000000 ] - [ -0.0002211300000000, -0.0000476000000000, -0.0001309600000000 ] - [ 0.0032521500000000, -0.0035392100000000, 0.0062761900000000 ] - [ -0.0014954700000000, -0.0005557200000000, -0.0015735400000000 ] - [ -0.0014066400000000, -0.0025527200000000, -0.0027221900000000 ] - [ 0.0013445900000000, 0.0002129600000000, -0.0002362900000000 ] - [ 0.0009585700000000, 0.0002510900000000, -0.0001964500000000 ] - [ 0.0010733200000000, 0.0000113400000000, 0.0000564800000000 ] - [ 0.0016564000000000, 0.0002820800000000, 0.0001791000000000 ] - [ 0.0008206800000000, -0.0001912800000000, 0.0005842300000000 ] - [ 0.0005887900000000, -0.0001441000000000, 0.0003734800000000 ] - [ 0.0008107700000000, -0.0002739000000000, -0.0000942600000000 ] - [ 0.0010102400000000, -0.0001918200000000, -0.0000603700000000 ] - [ 0.0006839400000000, -0.0000158500000000, 0.0003332900000000 ] - [ 0.0004399500000000, -0.0002745400000000, 0.0001163000000000 ] - [ 0.0012730100000000, -0.0015356400000000, 0.0001568000000000 ] - [ 0.0024202500000000, 0.0007113900000000, 0.0010705700000000 ] - [ 0.0007775200000000, 0.0000177600000000, 0.0024575800000000 ] - [ 0.0007651800000000, 0.0009375700000000, 0.0010666700000000 ] - [ 0.0003979500000000, 0.0002166800000000, 0.0001950300000000 ] - [ 0.0007414800000000, 0.0000280400000000, 0.0004481700000000 ] - [ 0.0005811300000000, 0.0005582800000000, 0.0001062000000000 ] - [ 0.0005813500000000, 0.0004473100000000, 0.0000731900000000 ] - [ 0.0019643400000000, 0.0007392900000000, 0.0010571800000000 ] - [ 0.0005247700000000, -0.0000836400000000, 0.0006275800000000 ] - [ 0.0004817700000000, -0.0002370500000000, 0.0005488300000000 ] - [ 0.0008149800000000, -0.0000780900000000, 0.0008098400000000 ] - [ 0.0006475100000000, -0.0004464800000000, 0.0002144800000000 ] - [ 0.0005304200000000, -0.0005984500000000, 0.0002001800000000 ] - [ 0.0009382600000000, -0.0000392200000000, 0.0006747900000000 ] - [ 0.0006835000000000, -0.0000612400000000, 0.0005748200000000 ] - [ 0.0019210900000000, -0.0008015600000000, 0.0004520200000000 ] - [ 0.0006382600000000, 0.0010746100000000, 0.0007236000000000 ] - [ 0.0004790800000000, -0.0007189900000000, 0.0005430600000000 ] - [ 0.0003874000000000, -0.0000371400000000, 0.0000088200000000 ] - [ 0.0006505600000000, -0.0000009500000000, 0.0006095700000000 ] - [ 0.0009915200000000, 0.0001926000000000, 0.0009129200000000 ]- atom: 49 displacement: [ -0.0099996780069410, 0.0000000000000000, 0.0000802480996670 ] forces: - [ 0.0012829500000000, 0.0006221900000000, 0.0005420300000000 ] - [ 0.0018920600000000, 0.0002484300000000, 0.0009972900000000 ] - [ 0.0021656900000000, 0.0003970900000000, 0.0014043800000000 ] - [ 0.0010550000000000, -0.0006926900000000, 0.0006367300000000 ] - [ -0.0042182500000000, 0.0002689900000000, -0.0010579400000000 ] - [ -0.0003549400000000, 0.0024138100000000, -0.0010654000000000 ] - [ -0.0007843600000000, -0.0011425400000000, -0.0006337500000000 ] - [ -0.0013315200000000, 0.0003328900000000, 0.0007284600000000 ] - [ -0.0440712900000000, -0.0226015300000000, -0.0226882100000000 ] - [ -0.0026009500000000, -0.0009029300000000, -0.0004941700000000 ] - [ -0.0021552600000000, 0.0007184000000000, -0.0015603000000000 ] - [ 0.0033719600000000, 0.0003734000000000, -0.0098001700000000 ] - [ 0.0017071300000000, -0.0002956100000000, 0.0004197600000000 ] - [ 0.0021700200000000, 0.0002094700000000, 0.0003783100000000 ] - [ 0.0029410100000000, -0.0000041900000000, 0.0013864800000000 ] - [ 0.0018080600000000, 0.0002708900000000, 0.0008047800000000 ] - [ -0.0019165300000000, 0.0000010900000000, -0.0019792500000000 ] - [ -0.0690039500000000, 0.0460636400000000, 0.0161673700000000 ] - [ 0.0065699600000000, 0.0004989900000000, -0.0009337300000000 ] - [ -0.0006109300000000, -0.0028399400000000, 0.0009330900000000 ] - [ -0.0010319000000000, 0.0009637800000000, 0.0005381900000000 ] - [ -0.0030453300000000, -0.0063010200000000, 0.0043438500000000 ] - [ -0.0033761000000000, 0.0005853000000000, -0.0066627600000000 ] - [ -0.0003366300000000, -0.0012116800000000, -0.0021832300000000 ] - [ 0.0026900600000000, 0.0002800500000000, 0.0010103900000000 ] - [ 0.0021924700000000, 0.0000871900000000, 0.0007994300000000 ] - [ 0.0007684100000000, -0.0014723300000000, 0.0001246600000000 ] - [ 0.0021516200000000, 0.0011256500000000, 0.0016365000000000 ] - [ 0.0007871700000000, -0.0000664800000000, 0.0017685100000000 ] - [ -0.0000005600000000, 0.0001628600000000, 0.0006196300000000 ] - [ 0.0020938700000000, -0.0001957700000000, 0.0009327100000000 ] - [ 0.0024627200000000, -0.0001701500000000, 0.0013519100000000 ] - [ 0.0018127200000000, 0.0000076100000000, -0.0002044900000000 ] - [ -0.0218232200000000, 0.0225828100000000, 0.0242353100000000 ] - [ -0.0102737800000000, -0.0027923900000000, 0.0022063800000000 ] - [ 0.0007927700000000, 0.0013782300000000, -0.0005005500000000 ] - [ 0.0005271500000000, -0.0003135800000000, 0.0003565200000000 ] - [ 0.0017038900000000, 0.0002906000000000, -0.0001639700000000 ] - [ 0.0040164000000000, 0.0003605400000000, 0.0024112700000000 ] - [ 0.0004919600000000, -0.0000271100000000, 0.0003181800000000 ] - [ 0.0013959600000000, 0.0007356500000000, 0.0002295400000000 ] - [ 0.0066912600000000, -0.0159537000000000, -0.0163924300000000 ] - [ -0.0015847800000000, -0.0003222200000000, -0.0001326200000000 ] - [ -0.0000932800000000, 0.0002766200000000, -0.0001457100000000 ] - [ 0.0000379900000000, 0.0000056600000000, 0.0002059600000000 ] - [ -0.0002720200000000, 0.0013431700000000, -0.0015947000000000 ] - [ -0.0000768500000000, 0.0013909200000000, 0.0045089900000000 ] - [ 0.0007366900000000, 0.0001325500000000, 0.0010162700000000 ] - [ 0.1289933200000000, -0.0308543600000000, 0.0017015700000000 ] - [ 0.0005358300000000, 0.0005743700000000, 0.0002285600000000 ] - [ -0.0013894200000000, -0.0018762300000000, 0.0017833000000000 ] - [ -0.0014119000000000, 0.0027068600000000, -0.0004034300000000 ] - [ -0.0001085600000000, -0.0018523400000000, -0.0007848800000000 ] - [ 0.0005579900000000, 0.0015164400000000, 0.0004616300000000 ] - [ 0.0004987500000000, -0.0000480800000000, 0.0001668100000000 ] - [ 0.0015330100000000, -0.0024193700000000, 0.0028512700000000 ] - [ 0.0031665200000000, 0.0009839700000000, 0.0013337400000000 ] - [ 0.0102548600000000, -0.0017439100000000, 0.0036744500000000 ] - [ -0.0014213200000000, -0.0001384600000000, 0.0003892600000000 ] - [ 0.0000896700000000, 0.0007026900000000, 0.0001278300000000 ] - [ 0.0001333100000000, -0.0002123900000000, -0.0001810300000000 ] - [ -0.0032769300000000, 0.0032188800000000, -0.0065027400000000 ] - [ 0.0015822100000000, 0.0002888300000000, 0.0018836900000000 ] - [ 0.0014794200000000, 0.0022686700000000, 0.0030161000000000 ] - [ -0.0013628100000000, 0.0001851000000000, -0.0002197900000000 ] - [ -0.0009731700000000, 0.0001478000000000, -0.0002600300000000 ] - [ -0.0010625200000000, 0.0003903500000000, 0.0004020800000000 ] - [ -0.0016422900000000, 0.0001140300000000, 0.0002793200000000 ] - [ -0.0008036800000000, -0.0002086500000000, -0.0001298100000000 ] - [ -0.0005650500000000, -0.0002531500000000, 0.0000843100000000 ] - [ -0.0008254000000000, -0.0001228900000000, -0.0003635500000000 ] - [ -0.0010223200000000, -0.0002080700000000, -0.0003964900000000 ] - [ -0.0014002600000000, -0.0006146000000000, -0.0013404100000000 ] - [ -0.0011563100000000, -0.0003551500000000, -0.0011238300000000 ] - [ -0.0005628600000000, 0.0009182600000000, 0.0008583000000000 ] - [ -0.0017121500000000, -0.0013585000000000, -0.0000606200000000 ] - [ -0.0000554300000000, 0.0006072900000000, -0.0014562800000000 ] - [ -0.0000360900000000, -0.0002961400000000, -0.0000418700000000 ] - [ -0.0011155500000000, 0.0004169700000000, -0.0012035500000000 ] - [ -0.0014575700000000, 0.0006010200000000, -0.0014557500000000 ] - [ -0.0009755400000000, 0.0002178700000000, -0.0007384400000000 ] - [ -0.0009750400000000, 0.0003270100000000, -0.0007054600000000 ] - [ -0.0015771500000000, 0.0000246000000000, -0.0004267800000000 ] - [ -0.0001275400000000, 0.0008683700000000, 0.0000031700000000 ] - [ -0.0000861400000000, -0.0005284800000000, 0.0000913600000000 ] - [ -0.0004195900000000, -0.0007020200000000, -0.0001759800000000 ] - [ -0.0010413500000000, -0.0003256400000000, -0.0008490100000000 ] - [ -0.0009231100000000, -0.0001782000000000, -0.0008317400000000 ] - [ -0.0008546500000000, 0.0003062100000000, -0.0003670500000000 ] - [ -0.0006002000000000, 0.0003315200000000, -0.0002688300000000 ] - [ -0.0020201400000000, 0.0010793800000000, -0.0007641200000000 ] - [ -0.0007139400000000, -0.0008130700000000, -0.0010338400000000 ] - [ -0.0005613800000000, 0.0004526900000000, -0.0008514600000000 ] - [ -0.0004655000000000, -0.0002336000000000, -0.0003094000000000 ] - [ -0.0005677500000000, -0.0002651500000000, -0.0003024900000000 ] - [ -0.0009088300000000, -0.0004633700000000, -0.0006076000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002922400000000, -0.0006933300000000, -0.0004014500000000 ] - [ 0.0001702900000000, 0.0014741500000000, 0.0001188700000000 ] - [ -0.0010039800000000, 0.0001925800000000, -0.0008324300000000 ] - [ 0.0001712300000000, -0.0011526800000000, 0.0004429700000000 ] - [ 0.0020535500000000, 0.0057617800000000, 0.0020152200000000 ] - [ -0.0055874700000000, -0.0051105700000000, -0.0003176800000000 ] - [ 0.0010161600000000, -0.0022134600000000, 0.0006968500000000 ] - [ 0.0000722500000000, 0.0009933700000000, -0.0050421900000000 ] - [ 0.0174129700000000, 0.0289024900000000, 0.0145139700000000 ] - [ 0.0093825400000000, -0.0148684200000000, 0.0070412800000000 ] - [ -0.0009388500000000, -0.0054319500000000, 0.0008246800000000 ] - [ 0.0082761000000000, 0.0056875000000000, -0.0085161800000000 ] - [ 0.0000747600000000, -0.0009116800000000, -0.0003385300000000 ] - [ -0.0009797000000000, 0.0009018100000000, -0.0002626000000000 ] - [ 0.0005325900000000, 0.0012194100000000, 0.0002673100000000 ] - [ -0.0010128800000000, -0.0010327200000000, -0.0000816600000000 ] - [ -0.0016119500000000, -0.0179166100000000, 0.0092033400000000 ] - [ -0.0324995900000000, 0.1936062600000000, 0.0816785800000000 ] - [ -0.0093250700000000, 0.0040555700000000, 0.0024585300000000 ] - [ 0.0026761700000000, -0.0032738500000000, -0.0002624600000000 ] - [ -0.0018655500000000, -0.0045746900000000, -0.0006164100000000 ] - [ 0.0022171300000000, 0.0069802500000000, -0.0006165700000000 ] - [ 0.0121975700000000, 0.0052870600000000, -0.0054949900000000 ] - [ -0.0007664200000000, -0.0053712900000000, 0.0011065500000000 ] - [ 0.0005082200000000, 0.0003699800000000, -0.0004568000000000 ] - [ 0.0005011100000000, -0.0002517800000000, -0.0000532300000000 ] - [ 0.0006646200000000, -0.0027698000000000, 0.0009019500000000 ] - [ -0.0027043300000000, 0.0026233000000000, -0.0016823900000000 ] - [ 0.0000113900000000, 0.0017418300000000, 0.0013548100000000 ] - [ -0.0025532500000000, -0.0016952900000000, -0.0022415700000000 ] - [ 0.0005005000000000, -0.0006739800000000, -0.0001444500000000 ] - [ 0.0002355200000000, 0.0005433200000000, -0.0001231200000000 ] - [ 0.0024823400000000, 0.0030475000000000, -0.0020646100000000 ] - [ -0.0236008700000000, 0.0056388800000000, 0.0164010300000000 ] - [ 0.0142156400000000, 0.0001781500000000, -0.0038071600000000 ] - [ -0.0036724200000000, 0.0024106800000000, 0.0008900800000000 ] - [ 0.0002115400000000, 0.0013794600000000, 0.0008184200000000 ] - [ -0.0010842600000000, -0.0019823300000000, -0.0002013400000000 ] - [ -0.0079305000000000, 0.0003220500000000, 0.0119967700000000 ] - [ 0.0007218800000000, 0.0018289000000000, -0.0021359500000000 ] - [ -0.0007186800000000, 0.0033271500000000, -0.0028197700000000 ] - [ 0.0020578400000000, 0.0154765000000000, 0.0222839500000000 ] - [ 0.0025226200000000, -0.0012079200000000, 0.0006895400000000 ] - [ -0.0006349300000000, 0.0004954200000000, 0.0000240200000000 ] - [ 0.0009067500000000, 0.0013927900000000, 0.0009317000000000 ] - [ -0.0001009600000000, -0.0011053800000000, 0.0010556500000000 ] - [ -0.0035347400000000, -0.0002659600000000, 0.0023156500000000 ] - [ 0.0002595700000000, 0.0020001400000000, -0.0010785000000000 ] - [ 0.0267863800000000, -0.3091011900000000, -0.1391281600000000 ] - [ -0.0003512800000000, 0.0134061600000000, 0.0015292200000000 ] - [ 0.0025100000000000, 0.0016587400000000, -0.0005134300000000 ] - [ -0.0020739000000000, 0.0016736200000000, -0.0000412500000000 ] - [ 0.0016712000000000, 0.0017008700000000, 0.0021111500000000 ] - [ -0.0017223800000000, -0.0025272400000000, -0.0019880100000000 ] - [ 0.0001256000000000, 0.0032976000000000, -0.0017585300000000 ] - [ -0.0021954700000000, -0.0067437100000000, 0.0033346500000000 ] - [ 0.0010320900000000, 0.0266475800000000, -0.0053259500000000 ] - [ -0.0087619000000000, 0.0455378600000000, -0.0059348000000000 ] - [ 0.0001674500000000, -0.0040279800000000, -0.0017087500000000 ] - [ -0.0004808400000000, 0.0026296000000000, 0.0009171800000000 ] - [ -0.0000525300000000, 0.0024370500000000, -0.0010798400000000 ] - [ 0.0012236300000000, -0.0068570300000000, 0.0027482600000000 ] - [ -0.0015266900000000, 0.0013681200000000, 0.0011070100000000 ] - [ -0.0006607100000000, 0.0019286100000000, 0.0022104600000000 ] - [ -0.0000358500000000, 0.0000192100000000, -0.0001443700000000 ] - [ 0.0002159400000000, 0.0003788800000000, -0.0002195300000000 ] - [ -0.0006907800000000, 0.0006417200000000, 0.0003549000000000 ] - [ 0.0007896000000000, -0.0002447000000000, 0.0004421300000000 ] - [ -0.0001875800000000, -0.0005486100000000, -0.0000176400000000 ] - [ 0.0009400500000000, 0.0001196000000000, 0.0003730900000000 ] - [ 0.0001511700000000, 0.0000103600000000, -0.0002996700000000 ] - [ 0.0003471500000000, -0.0004099900000000, -0.0001965400000000 ] - [ -0.0001596800000000, -0.0004744400000000, -0.0002383600000000 ] - [ -0.0003096400000000, -0.0001046400000000, -0.0004571600000000 ] - [ -0.0009262500000000, 0.0013275400000000, 0.0002846500000000 ] - [ 0.0020750300000000, -0.0014433700000000, 0.0014058800000000 ] - [ -0.0002377600000000, -0.0008623400000000, -0.0011549400000000 ] - [ 0.0018572200000000, 0.0022229400000000, 0.0024786700000000 ] - [ -0.0002302400000000, 0.0006467800000000, -0.0004045700000000 ] - [ -0.0001387600000000, -0.0000904000000000, -0.0004130700000000 ] - [ -0.0001375000000000, 0.0004205900000000, -0.0002574800000000 ] - [ -0.0000276000000000, 0.0004235100000000, -0.0001817900000000 ] - [ -0.0001554400000000, -0.0018262800000000, 0.0007180600000000 ] - [ 0.0006666600000000, 0.0021993300000000, -0.0001311500000000 ] - [ 0.0003485500000000, 0.0011041500000000, 0.0012040500000000 ] - [ 0.0005059900000000, -0.0018343600000000, 0.0000156100000000 ] - [ -0.0001389900000000, -0.0001847400000000, -0.0004175100000000 ] - [ 0.0000135000000000, -0.0006044300000000, -0.0001359000000000 ] - [ 0.0001914400000000, -0.0002820000000000, 0.0004117100000000 ] - [ 0.0001437000000000, 0.0004439100000000, 0.0001362100000000 ] - [ -0.0019946200000000, 0.0011443500000000, -0.0008186400000000 ] - [ 0.0011513600000000, -0.0000430900000000, 0.0002366300000000 ] - [ -0.0004763300000000, -0.0001053500000000, -0.0004391600000000 ] - [ 0.0007705100000000, -0.0001934700000000, 0.0005225600000000 ] - [ 0.0001203600000000, 0.0002968500000000, 0.0003187400000000 ] - [ 0.0002339100000000, -0.0005107200000000, 0.0001057400000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002952700000000, 0.0014499900000000, 0.0004030600000000 ] - [ -0.0001683800000000, -0.0007261800000000, -0.0001125200000000 ] - [ 0.0010208600000000, -0.0009328200000000, 0.0008403800000000 ] - [ -0.0001745100000000, 0.0003996900000000, -0.0004464800000000 ] - [ -0.0022738800000000, -0.0048352500000000, -0.0020831500000000 ] - [ 0.0056311900000000, 0.0058694100000000, 0.0003300300000000 ] - [ -0.0010197000000000, 0.0014718600000000, -0.0006920800000000 ] - [ -0.0000793700000000, -0.0017537900000000, 0.0050572900000000 ] - [ -0.0161344300000000, -0.0280281900000000, -0.0133944900000000 ] - [ -0.0094850900000000, 0.0149307200000000, -0.0071072800000000 ] - [ 0.0009244200000000, 0.0054628500000000, -0.0008228800000000 ] - [ -0.0082703400000000, -0.0057104700000000, 0.0084996500000000 ] - [ -0.0000690700000000, 0.0009146600000000, 0.0003402700000000 ] - [ 0.0009860100000000, -0.0009050800000000, 0.0002658200000000 ] - [ -0.0005263900000000, -0.0012143800000000, -0.0002655500000000 ] - [ 0.0010212900000000, 0.0010306600000000, 0.0000844200000000 ] - [ 0.0030096700000000, 0.0180689000000000, -0.0092290000000000 ] - [ 0.0373018700000000, -0.2051859300000000, -0.0888132400000000 ] - [ 0.0079516900000000, -0.0039207400000000, -0.0024134800000000 ] - [ -0.0041319400000000, 0.0034040900000000, 0.0003272300000000 ] - [ 0.0004294100000000, 0.0044596900000000, 0.0006721400000000 ] - [ -0.0036694600000000, -0.0072405500000000, 0.0007192400000000 ] - [ -0.0108179300000000, -0.0054139800000000, 0.0054504700000000 ] - [ 0.0022217500000000, 0.0052260400000000, -0.0011884800000000 ] - [ 0.0009272700000000, -0.0002246800000000, 0.0004012600000000 ] - [ 0.0009314200000000, 0.0003920500000000, -0.0000059700000000 ] - [ -0.0020886400000000, 0.0029144000000000, -0.0008438100000000 ] - [ 0.0012731500000000, -0.0024877400000000, 0.0017369200000000 ] - [ -0.0014405500000000, -0.0018860100000000, -0.0012958600000000 ] - [ 0.0011314300000000, 0.0015547500000000, 0.0023101800000000 ] - [ 0.0009325300000000, 0.0005355900000000, 0.0000850300000000 ] - [ 0.0012009300000000, -0.0006899300000000, 0.0000668500000000 ] - [ -0.0024728600000000, -0.0026538000000000, 0.0015938800000000 ] - [ 0.0237085500000000, -0.0051530500000000, -0.0169520800000000 ] - [ -0.0142016800000000, 0.0002075300000000, 0.0042501300000000 ] - [ 0.0037379600000000, -0.0020077500000000, -0.0004576500000000 ] - [ -0.0001898700000000, -0.0017866700000000, -0.0003596100000000 ] - [ 0.0011159900000000, 0.0016024600000000, 0.0006460800000000 ] - [ 0.0079271200000000, -0.0007583400000000, -0.0123918700000000 ] - [ -0.0007628000000000, -0.0022352800000000, 0.0017165000000000 ] - [ -0.0000030000000000, -0.0039638900000000, 0.0017872300000000 ] - [ -0.0028179100000000, -0.0162384700000000, -0.0237387800000000 ] - [ -0.0018113100000000, 0.0005757200000000, 0.0003213900000000 ] - [ 0.0013603300000000, -0.0011249200000000, 0.0009868600000000 ] - [ -0.0001878800000000, -0.0007679300000000, 0.0000781700000000 ] - [ 0.0008146900000000, 0.0017555200000000, -0.0000710700000000 ] - [ 0.0028198400000000, 0.0008841900000000, -0.0033221400000000 ] - [ -0.0009853500000000, -0.0013688700000000, 0.0000769200000000 ] - [ -0.0317493300000000, 0.3213079900000000, 0.1449262300000000 ] - [ -0.0000541600000000, -0.0126628500000000, -0.0021806200000000 ] - [ -0.0021249000000000, -0.0008993400000000, 0.0011563800000000 ] - [ 0.0024769900000000, -0.0008865400000000, 0.0006706000000000 ] - [ -0.0012882100000000, -0.0025085200000000, -0.0014937300000000 ] - [ 0.0021383100000000, 0.0017938300000000, 0.0026481900000000 ] - [ -0.0005228700000000, -0.0040810300000000, 0.0011292400000000 ] - [ 0.0018029000000000, 0.0059743900000000, -0.0039761800000000 ] - [ -0.0009653600000000, -0.0260076500000000, 0.0056714100000000 ] - [ 0.0089934100000000, -0.0463359300000000, 0.0063980800000000 ] - [ -0.0002461900000000, 0.0043036800000000, 0.0014040400000000 ] - [ 0.0004084900000000, -0.0023645000000000, -0.0012247100000000 ] - [ -0.0000240300000000, -0.0027156800000000, 0.0007830500000000 ] - [ -0.0013555800000000, 0.0066425700000000, -0.0031300700000000 ] - [ 0.0016194800000000, -0.0016523700000000, -0.0008115100000000 ] - [ 0.0007405900000000, -0.0021838900000000, -0.0018951600000000 ] - [ 0.0000132800000000, 0.0003787400000000, -0.0003117700000000 ] - [ -0.0002374100000000, 0.0000208300000000, -0.0002356500000000 ] - [ 0.0007055800000000, -0.0002430100000000, 0.0001011900000000 ] - [ -0.0007696800000000, 0.0006446700000000, 0.0000140000000000 ] - [ 0.0002044900000000, 0.0001490900000000, 0.0004733200000000 ] - [ -0.0009246900000000, -0.0005183000000000, 0.0000815700000000 ] - [ -0.0001726400000000, -0.0004095300000000, -0.0001560000000000 ] - [ -0.0003693300000000, 0.0000122900000000, -0.0002589400000000 ] - [ -0.0005622000000000, -0.0001577900000000, -0.0007759200000000 ] - [ -0.0004103400000000, -0.0005242500000000, -0.0005536500000000 ] - [ 0.0016461100000000, -0.0019626700000000, 0.0007265100000000 ] - [ -0.0013512100000000, 0.0008225600000000, -0.0003958300000000 ] - [ 0.0009596600000000, 0.0014905000000000, 0.0021684800000000 ] - [ -0.0011405300000000, -0.0015940400000000, -0.0014732800000000 ] - [ -0.0004901000000000, -0.0000162800000000, -0.0006068900000000 ] - [ -0.0005858000000000, 0.0007250700000000, -0.0005999600000000 ] - [ -0.0002603800000000, 0.0003531400000000, -0.0003784500000000 ] - [ -0.0003711400000000, 0.0003550100000000, -0.0004528700000000 ] - [ 0.0005535000000000, 0.0026023400000000, -0.0000832100000000 ] - [ -0.0002768200000000, -0.0014261500000000, 0.0007638800000000 ] - [ 0.0000442900000000, -0.0018818800000000, -0.0005728000000000 ] - [ -0.0001122000000000, 0.0010607500000000, 0.0006174000000000 ] - [ -0.0002598200000000, -0.0005933900000000, -0.0002172600000000 ] - [ -0.0004109300000000, -0.0001680200000000, -0.0004993200000000 ] - [ -0.0001125300000000, 0.0005512800000000, -0.0001073300000000 ] - [ -0.0000642100000000, -0.0001743500000000, 0.0001684000000000 ] - [ 0.0019056800000000, -0.0008745500000000, 0.0005074200000000 ] - [ -0.0012365100000000, 0.0003156200000000, -0.0005418700000000 ] - [ 0.0003959100000000, -0.0001633700000000, 0.0001320100000000 ] - [ -0.0008546800000000, -0.0000714500000000, -0.0008339800000000 ] - [ -0.0000406800000000, -0.0005663900000000, -0.0000137700000000 ] - [ -0.0001565200000000, 0.0002432800000000, 0.0001994400000000 ]- atom: 49 displacement: [ -0.0043434816996541, 0.0000000000000000, 0.0090074506229437 ] forces: - [ 0.0000679200000000, 0.0001261800000000, -0.0002323600000000 ] - [ 0.0005498600000000, 0.0006535300000000, -0.0002203900000000 ] - [ -0.0010215600000000, -0.0005475100000000, -0.0001372300000000 ] - [ -0.0003083900000000, -0.0004622500000000, 0.0001598300000000 ] - [ 0.0005085000000000, 0.0006335300000000, 0.0042977100000000 ] - [ -0.0015372800000000, -0.0016859600000000, 0.0019943800000000 ] - [ 0.0010870300000000, -0.0013054000000000, -0.0001935700000000 ] - [ 0.0009746900000000, 0.0002567700000000, -0.0044545200000000 ] - [ -0.0018392000000000, 0.0035938700000000, 0.0122713300000000 ] - [ -0.0005363500000000, -0.0012509900000000, 0.0011770900000000 ] - [ -0.0006154800000000, -0.0021332500000000, -0.0013617700000000 ] - [ 0.0086745000000000, 0.0026271900000000, -0.0126553200000000 ] - [ -0.0000532700000000, -0.0002913100000000, -0.0002170600000000 ] - [ -0.0003433100000000, 0.0003037100000000, -0.0003895300000000 ] - [ 0.0000138600000000, 0.0003080000000000, 0.0002305300000000 ] - [ -0.0004705800000000, -0.0002691000000000, 0.0000765500000000 ] - [ -0.0003200300000000, -0.0031443600000000, 0.0030214000000000 ] - [ -0.0399814800000000, 0.0912086500000000, 0.0912627100000000 ] - [ 0.0005320100000000, 0.0014867800000000, -0.0003636900000000 ] - [ 0.0001207000000000, -0.0026874500000000, 0.0004615200000000 ] - [ -0.0015334000000000, -0.0017860700000000, -0.0004321600000000 ] - [ -0.0012997000000000, 0.0039953900000000, -0.0021130300000000 ] - [ 0.0130465000000000, 0.0017556500000000, -0.0081192900000000 ] - [ 0.0018762500000000, -0.0026376000000000, -0.0012511700000000 ] - [ 0.0006814100000000, 0.0001391300000000, -0.0003437200000000 ] - [ 0.0006303500000000, -0.0000150200000000, -0.0001883700000000 ] - [ -0.0001478100000000, -0.0008671500000000, 0.0004834900000000 ] - [ -0.0007386000000000, 0.0007301700000000, 0.0008944600000000 ] - [ -0.0009407000000000, 0.0004892300000000, -0.0003938800000000 ] - [ -0.0018125300000000, -0.0007505400000000, -0.0013969300000000 ] - [ 0.0005351500000000, -0.0002790300000000, 0.0000034100000000 ] - [ 0.0003459400000000, 0.0001532800000000, 0.0000045600000000 ] - [ 0.0010080000000000, 0.0007740900000000, -0.0007639100000000 ] - [ -0.0265816800000000, 0.0213695000000000, 0.0138609500000000 ] - [ -0.0024124600000000, -0.0017721700000000, -0.0012427500000000 ] - [ 0.0000131700000000, 0.0017274000000000, -0.0006774900000000 ] - [ 0.0003168100000000, 0.0006810400000000, 0.0006588200000000 ] - [ -0.0002105100000000, -0.0014322100000000, 0.0018745500000000 ] - [ -0.0063778200000000, 0.0050153700000000, 0.0132082900000000 ] - [ -0.0009098700000000, 0.0002316100000000, 0.0001797800000000 ] - [ -0.0005234900000000, 0.0002653800000000, -0.0015309800000000 ] - [ 0.0066661100000000, 0.0203564900000000, 0.0087374400000000 ] - [ 0.0000033300000000, -0.0003977200000000, 0.0001425600000000 ] - [ 0.0000787100000000, 0.0001554000000000, 0.0000556900000000 ] - [ 0.0006719500000000, 0.0006830900000000, 0.0008810000000000 ] - [ 0.0007063900000000, -0.0002098200000000, 0.0016210600000000 ] - [ -0.0037339300000000, 0.0016473300000000, 0.0023490500000000 ] - [ -0.0005229500000000, 0.0008795800000000, -0.0000750900000000 ] - [ 0.0524831100000000, -0.1381079300000000, -0.1254502200000000 ] - [ -0.0003628900000000, 0.0021388900000000, -0.0004725300000000 ] - [ 0.0001506800000000, -0.0002813000000000, 0.0011151600000000 ] - [ -0.0018204900000000, 0.0021372500000000, 0.0001629600000000 ] - [ 0.0010534600000000, 0.0005930700000000, 0.0006518600000000 ] - [ 0.0002099500000000, -0.0016383400000000, -0.0002960700000000 ] - [ -0.0003295500000000, 0.0010569400000000, -0.0005255700000000 ] - [ -0.0022592000000000, -0.0045498000000000, 0.0040973400000000 ] - [ 0.0009633200000000, 0.0063787400000000, -0.0036249800000000 ] - [ 0.0031931400000000, -0.0079447800000000, -0.0063690900000000 ] - [ -0.0010279600000000, -0.0013770900000000, 0.0003154600000000 ] - [ -0.0000412000000000, 0.0011688700000000, 0.0003856100000000 ] - [ 0.0001101500000000, 0.0006359400000000, -0.0005389000000000 ] - [ 0.0036273300000000, -0.0028803400000000, 0.0018378200000000 ] - [ -0.0020332300000000, 0.0017426200000000, 0.0027353800000000 ] - [ -0.0006170200000000, 0.0020043900000000, 0.0027873300000000 ] - [ -0.0000469900000000, 0.0001633900000000, -0.0001651100000000 ] - [ 0.0000581500000000, 0.0002439100000000, -0.0001939200000000 ] - [ -0.0002951600000000, 0.0003470500000000, 0.0003093200000000 ] - [ -0.0001326000000000, 0.0001134600000000, 0.0002293300000000 ] - [ 0.0002488700000000, -0.0002830000000000, 0.0001584300000000 ] - [ 0.0005845400000000, -0.0000858800000000, 0.0002860100000000 ] - [ 0.0001382200000000, -0.0001283000000000, -0.0002773600000000 ] - [ 0.0002627600000000, -0.0002682600000000, -0.0002479500000000 ] - [ -0.0002992400000000, -0.0003302400000000, -0.0002432400000000 ] - [ -0.0003286000000000, -0.0002661200000000, -0.0003661200000000 ] - [ -0.0001010500000000, 0.0002152500000000, 0.0001824800000000 ] - [ -0.0002347600000000, -0.0010916800000000, 0.0001831100000000 ] - [ 0.0006499900000000, -0.0003828500000000, 0.0007325500000000 ] - [ 0.0013169100000000, 0.0015206700000000, 0.0017341400000000 ] - [ -0.0002701200000000, 0.0003937200000000, -0.0005290700000000 ] - [ -0.0001642500000000, 0.0001876500000000, -0.0005665500000000 ] - [ -0.0001813600000000, 0.0004339700000000, -0.0002345600000000 ] - [ -0.0001516500000000, 0.0004146600000000, -0.0002201800000000 ] - [ 0.0000931000000000, -0.0001281600000000, 0.0000797100000000 ] - [ 0.0003326600000000, 0.0009949400000000, 0.0000982900000000 ] - [ 0.0002809100000000, 0.0003486600000000, 0.0008357900000000 ] - [ 0.0003717100000000, -0.0007915700000000, 0.0005373100000000 ] - [ -0.0000823600000000, -0.0002704400000000, -0.0003582100000000 ] - [ -0.0000448800000000, -0.0004582800000000, -0.0002711000000000 ] - [ 0.0000684300000000, -0.0000171800000000, 0.0003039400000000 ] - [ 0.0000886300000000, 0.0001938100000000, 0.0002122300000000 ] - [ -0.0006524500000000, 0.0004118700000000, -0.0004217600000000 ] - [ 0.0003930500000000, -0.0000686400000000, -0.0004654900000000 ] - [ -0.0001846400000000, -0.0003001900000000, 0.0000734900000000 ] - [ 0.0003162400000000, -0.0002328600000000, 0.0003242800000000 ] - [ 0.0001336600000000, -0.0000095100000000, 0.0001994700000000 ] - [ 0.0001958900000000, -0.0002694000000000, 0.0001152300000000 ]- atom: 49 displacement: [ 0.0043434816996541, 0.0000000000000000, -0.0090074506229437 ] forces: - [ -0.0000664200000000, 0.0006254600000000, 0.0002327100000000 ] - [ -0.0005556600000000, 0.0000995000000000, 0.0002203800000000 ] - [ 0.0010230600000000, -0.0002024900000000, 0.0001372900000000 ] - [ 0.0003076600000000, -0.0002921400000000, -0.0001613200000000 ] - [ -0.0004899700000000, 0.0001150000000000, -0.0042837500000000 ] - [ 0.0015218900000000, 0.0024348800000000, -0.0020055700000000 ] - [ -0.0010832100000000, 0.0005464900000000, 0.0001929700000000 ] - [ -0.0009689600000000, -0.0010021600000000, 0.0044542500000000 ] - [ 0.0017955700000000, -0.0036053600000000, -0.0124513900000000 ] - [ 0.0005903500000000, 0.0012009200000000, -0.0011430000000000 ] - [ 0.0006146400000000, 0.0021209000000000, 0.0013553600000000 ] - [ -0.0086887400000000, -0.0026183600000000, 0.0126731100000000 ] - [ 0.0000531600000000, 0.0002897000000000, 0.0002171900000000 ] - [ 0.0003427800000000, -0.0003029000000000, 0.0003899200000000 ] - [ -0.0000148500000000, -0.0003078000000000, -0.0002317900000000 ] - [ 0.0004691000000000, 0.0002686800000000, -0.0000775100000000 ] - [ 0.0017581700000000, 0.0032712200000000, -0.0030925200000000 ] - [ 0.0417527600000000, -0.0948223100000000, -0.0921868000000000 ] - [ -0.0019448700000000, -0.0013545800000000, 0.0004173800000000 ] - [ -0.0015378300000000, 0.0028429300000000, -0.0004056600000000 ] - [ 0.0001009400000000, 0.0016338900000000, 0.0004972700000000 ] - [ -0.0001563300000000, -0.0041418500000000, 0.0021939000000000 ] - [ -0.0115855500000000, -0.0019169500000000, 0.0080426600000000 ] - [ -0.0004642300000000, 0.0025004600000000, 0.0012039800000000 ] - [ 0.0007477000000000, 0.0000025200000000, 0.0002813600000000 ] - [ 0.0007986100000000, 0.0001567100000000, 0.0001261400000000 ] - [ -0.0012836000000000, 0.0010079300000000, -0.0004201500000000 ] - [ -0.0006945300000000, -0.0005878600000000, -0.0008338600000000 ] - [ -0.0004875800000000, -0.0006308900000000, 0.0004554800000000 ] - [ 0.0003808800000000, 0.0006080500000000, 0.0014556200000000 ] - [ 0.0008949200000000, 0.0001367100000000, -0.0000665600000000 ] - [ 0.0010841900000000, -0.0002946500000000, -0.0000677200000000 ] - [ -0.0010265300000000, -0.0003720900000000, 0.0003082900000000 ] - [ 0.0270228900000000, -0.0213822700000000, -0.0143890100000000 ] - [ 0.0024494400000000, 0.0021910500000000, 0.0016996700000000 ] - [ -0.0000175400000000, -0.0013327600000000, 0.0011435300000000 ] - [ -0.0002973100000000, -0.0010747300000000, -0.0002027200000000 ] - [ 0.0002421500000000, 0.0010270400000000, -0.0014164300000000 ] - [ 0.0063482400000000, -0.0053187500000000, -0.0134721200000000 ] - [ 0.0009051100000000, -0.0006270100000000, -0.0006519600000000 ] - [ -0.0001928700000000, -0.0008906000000000, 0.0005274200000000 ] - [ -0.0075720800000000, -0.0212756600000000, -0.0098817000000000 ] - [ 0.0007125500000000, -0.0002325200000000, 0.0008663200000000 ] - [ 0.0006340400000000, -0.0007877000000000, 0.0009517300000000 ] - [ 0.0000436400000000, -0.0000520600000000, 0.0001239400000000 ] - [ 0.0000108800000000, 0.0008404400000000, -0.0006245900000000 ] - [ 0.0029894100000000, -0.0009947000000000, -0.0033421700000000 ] - [ -0.0001882700000000, -0.0002501400000000, -0.0009377800000000 ] - [ -0.0534512700000000, 0.1430418400000000, 0.1258839400000000 ] - [ -0.0000298700000000, -0.0013305600000000, -0.0001503600000000 ] - [ 0.0002383800000000, 0.0010568400000000, -0.0004829600000000 ] - [ 0.0022239000000000, -0.0013799200000000, 0.0004735600000000 ] - [ -0.0006692000000000, -0.0013694800000000, -0.0000266800000000 ] - [ 0.0001765800000000, 0.0008594600000000, 0.0009183800000000 ] - [ -0.0000581200000000, -0.0018270700000000, -0.0001076400000000 ] - [ 0.0018612300000000, 0.0037707800000000, -0.0047246400000000 ] - [ -0.0008832600000000, -0.0060599300000000, 0.0039020200000000 ] - [ -0.0031506700000000, 0.0084168800000000, 0.0066665100000000 ] - [ 0.0009469100000000, 0.0016546600000000, -0.0006163500000000 ] - [ -0.0000472600000000, -0.0008996000000000, -0.0006924100000000 ] - [ -0.0001972400000000, -0.0009002900000000, 0.0002277100000000 ] - [ -0.0037010500000000, 0.0026042500000000, -0.0021576300000000 ] - [ 0.0021111200000000, -0.0019947600000000, -0.0024152200000000 ] - [ 0.0006969700000000, -0.0022880800000000, -0.0024905500000000 ] - [ 0.0000321300000000, 0.0002346900000000, -0.0002927300000000 ] - [ -0.0000723400000000, 0.0001543900000000, -0.0002632700000000 ] - [ 0.0003115400000000, 0.0000515700000000, 0.0001467900000000 ] - [ 0.0001514900000000, 0.0002845100000000, 0.0002276200000000 ] - [ -0.0002350900000000, -0.0001161500000000, 0.0002991000000000 ] - [ -0.0005677000000000, -0.0003124700000000, 0.0001718500000000 ] - [ -0.0001539000000000, -0.0002700900000000, -0.0001795500000000 ] - [ -0.0002776100000000, -0.0001306300000000, -0.0002084700000000 ] - [ -0.0004162200000000, -0.0002999100000000, -0.0007637600000000 ] - [ -0.0003867700000000, -0.0003634100000000, -0.0006404500000000 ] - [ 0.0008196700000000, -0.0008464500000000, 0.0008235800000000 ] - [ 0.0009536600000000, 0.0004590700000000, 0.0008221400000000 ] - [ 0.0000654100000000, 0.0010119000000000, 0.0002771500000000 ] - [ -0.0005981500000000, -0.0008915500000000, -0.0007229700000000 ] - [ -0.0004465200000000, 0.0002374600000000, -0.0004776800000000 ] - [ -0.0005525100000000, 0.0004426600000000, -0.0004394900000000 ] - [ -0.0002104600000000, 0.0003407100000000, -0.0003965800000000 ] - [ -0.0002402100000000, 0.0003597900000000, -0.0004109400000000 ] - [ 0.0003002700000000, 0.0009023200000000, 0.0005515300000000 ] - [ 0.0000594900000000, -0.0002197500000000, 0.0005324400000000 ] - [ 0.0001097200000000, -0.0011208100000000, -0.0002039100000000 ] - [ 0.0000186000000000, 0.0000173300000000, 0.0000938900000000 ] - [ -0.0003087400000000, -0.0005041400000000, -0.0002725800000000 ] - [ -0.0003463800000000, -0.0003168200000000, -0.0003591200000000 ] - [ 0.0000169600000000, 0.0002858700000000, 0.0000038800000000 ] - [ -0.0000035700000000, 0.0000757600000000, 0.0000946300000000 ] - [ 0.0005684200000000, -0.0001432400000000, 0.0001140700000000 ] - [ -0.0004757700000000, 0.0003359300000000, 0.0001575200000000 ] - [ 0.0001003800000000, 0.0000324700000000, -0.0003833100000000 ] - [ -0.0004008400000000, -0.0000366200000000, -0.0006322900000000 ] - [ -0.0000487300000000, -0.0002589800000000, 0.0001087100000000 ] - [ -0.0001112100000000, 0.0000004100000000, 0.0001927600000000 ]- atom: 57 displacement: [ 0.0099996780069410, 0.0000000000000000, -0.0000802480996670 ] forces: - [ -0.0016821000000000, 0.0000717500000000, -0.0010724600000000 ] - [ -0.0013274000000000, 0.0007952700000000, -0.0004808300000000 ] - [ -0.0019879600000000, 0.0006661900000000, -0.0012812600000000 ] - [ -0.0013081800000000, -0.0008808900000000, -0.0005917800000000 ] - [ 0.0035239000000000, -0.0006026100000000, 0.0017676300000000 ] - [ 0.0003033700000000, 0.0015662400000000, 0.0004461800000000 ] - [ 0.0008766400000000, -0.0000318200000000, -0.0005761800000000 ] - [ 0.0007623800000000, -0.0008089800000000, 0.0004984200000000 ] - [ 0.0378856600000000, -0.0294016600000000, 0.0133499700000000 ] - [ 0.0044544800000000, -0.0009319100000000, 0.0017796900000000 ] - [ -0.0025613500000000, 0.0015772900000000, 0.0087916400000000 ] - [ 0.0021535100000000, 0.0008574100000000, 0.0014359700000000 ] - [ -0.0023050100000000, 0.0003216900000000, -0.0003375900000000 ] - [ -0.0015875400000000, -0.0002433300000000, -0.0004554700000000 ] - [ -0.0030112500000000, -0.0004692700000000, -0.0013747700000000 ] - [ -0.0017980300000000, 0.0003754500000000, -0.0008608200000000 ] - [ 0.0606220900000000, 0.0217998000000000, -0.0157539500000000 ] - [ 0.0024547600000000, 0.0007057000000000, 0.0002461700000000 ] - [ -0.0078611600000000, 0.0010367000000000, 0.0012289700000000 ] - [ -0.0007218100000000, -0.0022122900000000, -0.0013228300000000 ] - [ 0.0013571400000000, -0.0065325600000000, -0.0038827400000000 ] - [ -0.0002707900000000, 0.0007456800000000, -0.0005838300000000 ] - [ 0.0053733200000000, -0.0012454300000000, 0.0065079900000000 ] - [ 0.0013226400000000, -0.0012017200000000, 0.0017849000000000 ] - [ -0.0012287500000000, -0.0001284500000000, -0.0010429500000000 ] - [ -0.0007598500000000, 0.0000326600000000, -0.0009511600000000 ] - [ -0.0037307000000000, 0.0018803800000000, -0.0020578400000000 ] - [ -0.0014974800000000, -0.0017387800000000, 0.0007003200000000 ] - [ -0.0023392000000000, -0.0009209600000000, -0.0017826000000000 ] - [ -0.0013197800000000, 0.0006063000000000, -0.0003144200000000 ] - [ -0.0010899800000000, 0.0001395500000000, -0.0013066300000000 ] - [ -0.0006329500000000, -0.0000849900000000, -0.0010476200000000 ] - [ 0.0173400900000000, 0.0180008900000000, -0.0281178100000000 ] - [ -0.0016694400000000, -0.0000666300000000, -0.0001306700000000 ] - [ 0.0098990000000000, -0.0033650700000000, -0.0025096600000000 ] - [ -0.0010275800000000, 0.0011324400000000, 0.0008844900000000 ] - [ -0.0023834400000000, 0.0004010700000000, 0.0012309500000000 ] - [ -0.0006314400000000, -0.0003286600000000, 0.0001935300000000 ] - [ -0.0035500200000000, 0.0011140400000000, -0.0024143300000000 ] - [ -0.0005475200000000, -0.0000695300000000, -0.0009184400000000 ] - [ -0.0063603700000000, -0.0110749500000000, 0.0217975300000000 ] - [ -0.0012018900000000, -0.0003865900000000, -0.0010894500000000 ] - [ 0.0023085000000000, -0.0009477000000000, 0.0010858300000000 ] - [ 0.0007299100000000, 0.0000023900000000, 0.0010905500000000 ] - [ 0.0008345900000000, 0.0018917100000000, 0.0019564800000000 ] - [ 0.0005922200000000, 0.0000881200000000, 0.0008300400000000 ] - [ -0.0004614200000000, 0.0025786200000000, -0.0056383700000000 ] - [ -0.0011214900000000, 0.0006223400000000, -0.0017928900000000 ] - [ -0.0033186500000000, 0.0014280600000000, -0.0007705500000000 ] - [ -0.0104081400000000, -0.0085226700000000, -0.0016446400000000 ] - [ 0.0015823000000000, 0.0001741500000000, -0.0001186700000000 ] - [ 0.0000625700000000, 0.0008377100000000, 0.0002532900000000 ] - [ 0.0034850800000000, 0.0008859700000000, 0.0059792000000000 ] - [ 0.0000197500000000, -0.0003983100000000, 0.0004041700000000 ] - [ -0.0017517200000000, 0.0011980700000000, -0.0033918800000000 ] - [ -0.0016307000000000, 0.0003243000000000, -0.0017573000000000 ] - [ -0.1106323200000000, 0.0101712600000000, 0.0030546300000000 ] - [ -0.0006379400000000, -0.0002452400000000, -0.0001050100000000 ] - [ 0.0013091100000000, -0.0020315000000000, -0.0019992200000000 ] - [ 0.0013236900000000, 0.0022650600000000, 0.0006055100000000 ] - [ -0.0003205500000000, 0.0022732400000000, -0.0000921000000000 ] - [ 0.0002270000000000, -0.0017725700000000, 0.0006865800000000 ] - [ -0.0018849300000000, -0.0021756400000000, -0.0030760900000000 ] - [ -0.0005082300000000, -0.0000447000000000, -0.0003364600000000 ] - [ 0.0013122700000000, 0.0003078400000000, -0.0002220800000000 ] - [ 0.0009588800000000, 0.0001493300000000, -0.0001836400000000 ] - [ 0.0018957900000000, -0.0000744700000000, 0.0002533600000000 ] - [ 0.0009082700000000, 0.0004625700000000, -0.0000418200000000 ] - [ 0.0008933500000000, -0.0000398100000000, 0.0005714600000000 ] - [ 0.0004969200000000, -0.0003144800000000, 0.0003549900000000 ] - [ 0.0010276100000000, -0.0003027600000000, -0.0000557800000000 ] - [ 0.0008027700000000, -0.0001601800000000, -0.0001213100000000 ] - [ 0.0006383600000000, -0.0002316100000000, 0.0003400500000000 ] - [ 0.0004855000000000, -0.0000383100000000, 0.0001961000000000 ] - [ 0.0031150400000000, -0.0016388200000000, 0.0013149600000000 ] - [ 0.0004096100000000, 0.0001838200000000, 0.0002730200000000 ] - [ 0.0008525200000000, 0.0010015200000000, 0.0025477000000000 ] - [ 0.0004618000000000, -0.0001930000000000, 0.0007662100000000 ] - [ 0.0006981900000000, 0.0002389100000000, 0.0003635700000000 ] - [ 0.0004457300000000, 0.0000468500000000, 0.0001957400000000 ] - [ 0.0006976700000000, 0.0005393800000000, 0.0001429100000000 ] - [ 0.0004430500000000, 0.0004923400000000, 0.0000430500000000 ] - [ 0.0021559500000000, 0.0023217200000000, 0.0005897300000000 ] - [ 0.0008765500000000, -0.0007983900000000, 0.0011262600000000 ] - [ 0.0007155600000000, -0.0008208600000000, 0.0004089600000000 ] - [ 0.0006287700000000, 0.0004178100000000, 0.0009190400000000 ] - [ 0.0007514300000000, -0.0005830300000000, 0.0003109200000000 ] - [ 0.0004110900000000, -0.0004689300000000, 0.0000778000000000 ] - [ 0.0007974100000000, -0.0000180700000000, 0.0006308000000000 ] - [ 0.0007972800000000, -0.0000996900000000, 0.0006295000000000 ] - [ 0.0018142100000000, -0.0001543300000000, 0.0008493800000000 ] - [ 0.0001972500000000, 0.0006004400000000, 0.0000820600000000 ] - [ 0.0007368400000000, -0.0003650400000000, 0.0004205300000000 ] - [ 0.0001551600000000, -0.0003440100000000, 0.0000702400000000 ] - [ 0.0008047500000000, 0.0000569500000000, 0.0007600500000000 ] - [ 0.0008797800000000, 0.0001242000000000, 0.0007768600000000 ]- atom: 57 displacement: [ -0.0099996780069410, 0.0000000000000000, 0.0000802480996670 ] forces: - [ 0.0016856500000000, 0.0006774900000000, 0.0010736700000000 ] - [ 0.0013252100000000, -0.0000379000000000, 0.0004836200000000 ] - [ 0.0019827600000000, -0.0014138800000000, 0.0012781800000000 ] - [ 0.0013084500000000, 0.0001270900000000, 0.0005925600000000 ] - [ -0.0039479000000000, 0.0010891100000000, -0.0019968100000000 ] - [ -0.0003336300000000, -0.0007893100000000, -0.0004498000000000 ] - [ -0.0008678400000000, -0.0007347200000000, 0.0005326200000000 ] - [ -0.0007647900000000, 0.0000648100000000, -0.0005031700000000 ] - [ -0.0375220600000000, 0.0281600600000000, -0.0127171300000000 ] - [ -0.0043882200000000, 0.0009777700000000, -0.0017239600000000 ] - [ 0.0025956800000000, -0.0015903800000000, -0.0088213800000000 ] - [ -0.0021444800000000, -0.0008373400000000, -0.0014344400000000 ] - [ 0.0023024800000000, -0.0003276800000000, 0.0003318600000000 ] - [ 0.0015850900000000, 0.0002484100000000, 0.0004524800000000 ] - [ 0.0030204100000000, 0.0004669700000000, 0.0013831300000000 ] - [ 0.0017926100000000, -0.0003747100000000, 0.0008617400000000 ] - [ -0.0598608500000000, -0.0223500700000000, 0.0164053900000000 ] - [ -0.0010113700000000, -0.0005491900000000, -0.0003321400000000 ] - [ 0.0063950200000000, -0.0009090300000000, -0.0011558000000000 ] - [ -0.0006842100000000, 0.0023555200000000, 0.0013828700000000 ] - [ -0.0027655600000000, 0.0063339300000000, 0.0039348000000000 ] - [ -0.0011543200000000, -0.0008698000000000, 0.0006473900000000 ] - [ -0.0039369300000000, 0.0011027400000000, -0.0065918500000000 ] - [ 0.0000935300000000, 0.0010632400000000, -0.0018395400000000 ] - [ 0.0026598500000000, 0.0002694600000000, 0.0009782200000000 ] - [ 0.0021892600000000, 0.0001098000000000, 0.0008888900000000 ] - [ 0.0023041000000000, -0.0017589100000000, 0.0021294900000000 ] - [ 0.0000668400000000, 0.0019044900000000, -0.0006473000000000 ] - [ 0.0009059600000000, 0.0007781600000000, 0.0018478500000000 ] - [ -0.0001232000000000, -0.0007472900000000, 0.0003619500000000 ] - [ 0.0025177300000000, -0.0002859600000000, 0.0012451500000000 ] - [ 0.0020609800000000, -0.0000518100000000, 0.0009860300000000 ] - [ -0.0171451300000000, -0.0173305700000000, 0.0273479100000000 ] - [ 0.0016427300000000, 0.0004582500000000, -0.0003213700000000 ] - [ -0.0097372000000000, 0.0036936300000000, 0.0028941000000000 ] - [ 0.0010232400000000, -0.0007386400000000, -0.0004253500000000 ] - [ 0.0023876100000000, -0.0007930300000000, -0.0007802000000000 ] - [ 0.0006458700000000, -0.0000755500000000, 0.0002619500000000 ] - [ 0.0035224600000000, -0.0015331700000000, 0.0020166200000000 ] - [ 0.0005358900000000, -0.0003335800000000, 0.0004484900000000 ] - [ 0.0057445800000000, 0.0103834200000000, -0.0228463400000000 ] - [ 0.0004852600000000, -0.0002516400000000, 0.0000863800000000 ] - [ -0.0015811000000000, 0.0003164300000000, -0.0000777300000000 ] - [ -0.0000197800000000, -0.0006327600000000, -0.0000849500000000 ] - [ -0.0001189900000000, -0.0012497700000000, -0.0009449600000000 ] - [ 0.0001214500000000, 0.0005369100000000, 0.0001750600000000 ] - [ -0.0002709300000000, -0.0019633100000000, 0.0046591800000000 ] - [ 0.0004099700000000, 0.0000069300000000, 0.0007806200000000 ] - [ 0.0029169300000000, -0.0006573300000000, 0.0001215200000000 ] - [ 0.0100466700000000, 0.0091305400000000, 0.0010624900000000 ] - [ -0.0011856300000000, 0.0006130800000000, 0.0007447900000000 ] - [ 0.0003253200000000, -0.0000691700000000, 0.0003806800000000 ] - [ -0.0030335600000000, -0.0016456300000000, -0.0052669800000000 ] - [ 0.0003709900000000, -0.0003851100000000, 0.0002231200000000 ] - [ 0.0013488500000000, -0.0019641400000000, 0.0027520500000000 ] - [ 0.0012342300000000, -0.0011091800000000, 0.0011316200000000 ] - [ 0.1109060200000000, -0.0076482400000000, -0.0035612700000000 ] - [ 0.0007168000000000, 0.0004888200000000, 0.0004173700000000 ] - [ -0.0013797300000000, 0.0022865400000000, 0.0016800200000000 ] - [ -0.0014064100000000, -0.0019876400000000, -0.0009080100000000 ] - [ 0.0002289000000000, -0.0025204600000000, -0.0002265200000000 ] - [ -0.0003145700000000, 0.0014997000000000, -0.0009918500000000 ] - [ 0.0019599400000000, 0.0019147200000000, 0.0033925800000000 ] - [ 0.0005915900000000, -0.0002321000000000, 0.0006406500000000 ] - [ -0.0013312800000000, 0.0000906800000000, -0.0002335200000000 ] - [ -0.0009743600000000, 0.0002490300000000, -0.0002723100000000 ] - [ -0.0018852800000000, 0.0004761400000000, 0.0002035000000000 ] - [ -0.0008935100000000, -0.0000680100000000, 0.0005032000000000 ] - [ -0.0008741000000000, -0.0003591800000000, -0.0001172400000000 ] - [ -0.0004731300000000, -0.0000843900000000, 0.0001021600000000 ] - [ -0.0010417600000000, -0.0000945100000000, -0.0004012300000000 ] - [ -0.0008165200000000, -0.0002401300000000, -0.0003353000000000 ] - [ -0.0013554100000000, -0.0003991700000000, -0.0013466400000000 ] - [ -0.0012023300000000, -0.0005917700000000, -0.0012032100000000 ] - [ -0.0024129900000000, 0.0010212800000000, -0.0003048200000000 ] - [ 0.0003110800000000, -0.0008240100000000, 0.0007385300000000 ] - [ -0.0001263100000000, -0.0003642900000000, -0.0015464900000000 ] - [ 0.0002639900000000, 0.0008174900000000, 0.0002546400000000 ] - [ -0.0014152900000000, 0.0003945100000000, -0.0013720600000000 ] - [ -0.0011625900000000, 0.0005818400000000, -0.0012037000000000 ] - [ -0.0010929500000000, 0.0002386200000000, -0.0007737600000000 ] - [ -0.0008380500000000, 0.0002826400000000, -0.0006747400000000 ] - [ -0.0017818200000000, -0.0015694000000000, 0.0000403100000000 ] - [ -0.0004763100000000, 0.0015814200000000, -0.0004973200000000 ] - [ -0.0003172900000000, 0.0000481500000000, 0.0002303900000000 ] - [ -0.0002334100000000, -0.0011951900000000, -0.0002854400000000 ] - [ -0.0011454000000000, -0.0001906500000000, -0.0009441000000000 ] - [ -0.0008051900000000, -0.0003096700000000, -0.0007089200000000 ] - [ -0.0007138700000000, 0.0002857000000000, -0.0003227500000000 ] - [ -0.0007139700000000, 0.0003694900000000, -0.0003226300000000 ] - [ -0.0019045400000000, 0.0004347200000000, -0.0011594600000000 ] - [ -0.0002749200000000, -0.0003411100000000, -0.0003895300000000 ] - [ -0.0008174500000000, 0.0001004300000000, -0.0007285800000000 ] - [ -0.0002348600000000, 0.0000701300000000, -0.0003710400000000 ] - [ -0.0007215500000000, -0.0003239900000000, -0.0004526500000000 ] - [ -0.0007971900000000, -0.0003958400000000, -0.0004715500000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004437200000000, 0.0012164500000000, 0.0001161200000000 ] - [ 0.0006726200000000, -0.0005354200000000, 0.0003800200000000 ] - [ 0.0015869700000000, -0.0007226600000000, 0.0009657200000000 ] - [ -0.0003158100000000, -0.0005591700000000, -0.0005824300000000 ] - [ -0.0003771700000000, 0.0089148000000000, -0.0022783900000000 ] - [ 0.0040757900000000, -0.0048602800000000, 0.0014318200000000 ] - [ -0.0005160000000000, 0.0024636700000000, 0.0040165200000000 ] - [ -0.0004482900000000, -0.0023692900000000, -0.0007847500000000 ] - [ -0.0238282200000000, 0.0400863700000000, -0.0135661000000000 ] - [ -0.0102482900000000, -0.0126079100000000, -0.0094825400000000 ] - [ -0.0079821800000000, 0.0067283800000000, 0.0071606300000000 ] - [ 0.0004231500000000, -0.0056750600000000, -0.0001129800000000 ] - [ 0.0008919900000000, 0.0006579100000000, 0.0003601100000000 ] - [ 0.0003542400000000, -0.0006622500000000, 0.0002347300000000 ] - [ 0.0000258800000000, 0.0006133500000000, -0.0001894700000000 ] - [ 0.0009549900000000, -0.0005600400000000, 0.0002947500000000 ] - [ 0.0132712500000000, 0.1570474000000000, -0.1048934700000000 ] - [ 0.0047388700000000, -0.0175010700000000, -0.0036101400000000 ] - [ 0.0080855600000000, 0.0040291800000000, -0.0015778000000000 ] - [ -0.0042057500000000, -0.0029936900000000, -0.0002074700000000 ] - [ -0.0047773900000000, 0.0110514200000000, -0.0006988100000000 ] - [ -0.0000132300000000, -0.0049559300000000, 0.0012083800000000 ] - [ -0.0128589100000000, 0.0034936100000000, 0.0058010300000000 ] - [ 0.0021873800000000, -0.0045223500000000, -0.0018482300000000 ] - [ 0.0012377100000000, 0.0004857600000000, 0.0005730000000000 ] - [ 0.0009809300000000, -0.0002898900000000, 0.0000570400000000 ] - [ 0.0007078300000000, 0.0014180000000000, 0.0011899700000000 ] - [ -0.0010064500000000, -0.0015388400000000, -0.0000608200000000 ] - [ -0.0007406500000000, 0.0005133700000000, -0.0002567400000000 ] - [ 0.0005166600000000, -0.0007067400000000, 0.0013662100000000 ] - [ 0.0011977900000000, 0.0005348600000000, 0.0000696000000000 ] - [ 0.0012519500000000, -0.0007430600000000, 0.0003027400000000 ] - [ 0.0213057300000000, 0.0021367600000000, -0.0194436500000000 ] - [ -0.0020956000000000, 0.0030011100000000, 0.0010039900000000 ] - [ -0.0133137900000000, 0.0006448900000000, 0.0046815700000000 ] - [ 0.0035979300000000, 0.0020907900000000, -0.0002577200000000 ] - [ 0.0016489000000000, -0.0023509000000000, 0.0014917600000000 ] - [ 0.0000078000000000, 0.0014666200000000, -0.0001750400000000 ] - [ 0.0096076200000000, 0.0035493600000000, -0.0124667000000000 ] - [ -0.0006396800000000, 0.0014180700000000, 0.0018900800000000 ] - [ -0.0029507600000000, -0.0006631500000000, -0.0230651600000000 ] - [ 0.0005566100000000, 0.0038748800000000, 0.0019477600000000 ] - [ -0.0017458100000000, -0.0006405500000000, 0.0003457000000000 ] - [ 0.0013569300000000, 0.0000458200000000, 0.0010115700000000 ] - [ 0.0008745800000000, -0.0020167600000000, 0.0000097100000000 ] - [ -0.0000270300000000, 0.0012766900000000, -0.0000760500000000 ] - [ 0.0036669700000000, -0.0005654800000000, -0.0027319700000000 ] - [ -0.0012829900000000, 0.0019555600000000, 0.0001262600000000 ] - [ -0.0010125700000000, 0.0265019700000000, 0.0061637000000000 ] - [ 0.0017010600000000, 0.0468573000000000, -0.0085874900000000 ] - [ -0.0000529900000000, -0.0037705700000000, 0.0018741300000000 ] - [ 0.0007612700000000, 0.0028839900000000, -0.0005616900000000 ] - [ -0.0032229900000000, -0.0071211900000000, -0.0043828200000000 ] - [ 0.0002916200000000, 0.0021868000000000, 0.0012150500000000 ] - [ 0.0002045200000000, 0.0011123400000000, -0.0021900700000000 ] - [ 0.0021963600000000, 0.0016676500000000, -0.0015434600000000 ] - [ 0.0086941900000000, -0.2741360000000000, 0.1753280400000000 ] - [ -0.0003473300000000, 0.0112564300000000, -0.0025685700000000 ] - [ -0.0021595300000000, 0.0013882200000000, 0.0003829100000000 ] - [ 0.0021233900000000, 0.0013787100000000, 0.0003646400000000 ] - [ 0.0023909100000000, -0.0031600700000000, 0.0034865800000000 ] - [ -0.0016960800000000, 0.0030645100000000, -0.0021644600000000 ] - [ 0.0020485900000000, -0.0059196400000000, -0.0035548600000000 ] - [ -0.0000431500000000, 0.0030372400000000, 0.0016465800000000 ] - [ -0.0002010500000000, 0.0000569600000000, -0.0003206300000000 ] - [ -0.0002747700000000, 0.0003226300000000, -0.0002282400000000 ] - [ -0.0005666800000000, 0.0000113400000000, 0.0000590600000000 ] - [ 0.0001707400000000, 0.0004579400000000, 0.0001099100000000 ] - [ -0.0001834300000000, -0.0003227500000000, 0.0003568100000000 ] - [ -0.0005982200000000, -0.0000873400000000, 0.0001343900000000 ] - [ -0.0003648800000000, -0.0003601200000000, -0.0002194600000000 ] - [ -0.0003245800000000, -0.0000241700000000, -0.0002349500000000 ] - [ -0.0007467400000000, -0.0004707200000000, -0.0009570200000000 ] - [ -0.0004238100000000, -0.0002641100000000, -0.0006017400000000 ] - [ -0.0006274200000000, -0.0015013600000000, -0.0002965700000000 ] - [ 0.0004683000000000, 0.0007136200000000, 0.0006951300000000 ] - [ 0.0001554200000000, -0.0008519000000000, 0.0011351700000000 ] - [ -0.0002711700000000, 0.0013035200000000, -0.0005807000000000 ] - [ -0.0005347700000000, -0.0000079500000000, -0.0005636600000000 ] - [ -0.0007306800000000, 0.0007245400000000, -0.0007359700000000 ] - [ -0.0003737200000000, -0.0000261300000000, -0.0005689700000000 ] - [ -0.0003958800000000, 0.0006987600000000, -0.0003460400000000 ] - [ 0.0011435900000000, 0.0014042800000000, 0.0004617600000000 ] - [ -0.0007474700000000, 0.0002056700000000, 0.0000862600000000 ] - [ -0.0003904800000000, -0.0003629700000000, -0.0001523500000000 ] - [ 0.0002963400000000, -0.0004491400000000, 0.0002556300000000 ] - [ -0.0005268400000000, -0.0007666100000000, -0.0003250900000000 ] - [ -0.0003324400000000, 0.0000416000000000, -0.0005196100000000 ] - [ -0.0001956700000000, 0.0002090700000000, -0.0000381900000000 ] - [ -0.0001128400000000, 0.0002074800000000, 0.0000092000000000 ] - [ 0.0002527500000000, -0.0013862900000000, -0.0004990000000000 ] - [ -0.0005122200000000, 0.0011290300000000, 0.0000257200000000 ] - [ -0.0002700300000000, -0.0007962500000000, 0.0000066300000000 ] - [ -0.0002533300000000, 0.0006317100000000, -0.0007905600000000 ] - [ -0.0001519400000000, -0.0003981200000000, -0.0000555500000000 ] - [ -0.0002202400000000, 0.0000555100000000, 0.0001200600000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004452000000000, -0.0004630800000000, -0.0001108500000000 ] - [ -0.0006783500000000, 0.0012847400000000, -0.0003822300000000 ] - [ -0.0015845200000000, -0.0000395500000000, -0.0009660500000000 ] - [ 0.0003128500000000, -0.0001865000000000, 0.0005777300000000 ] - [ 0.0002594800000000, -0.0082542500000000, 0.0022361700000000 ] - [ -0.0040391900000000, 0.0056160200000000, -0.0014158000000000 ] - [ 0.0005155200000000, -0.0032223900000000, -0.0040364500000000 ] - [ 0.0004536200000000, 0.0016170600000000, 0.0007936400000000 ] - [ 0.0257918600000000, -0.0421933600000000, 0.0148502700000000 ] - [ 0.0101690900000000, 0.0125972400000000, 0.0094159300000000 ] - [ 0.0080130600000000, -0.0067400000000000, -0.0071931300000000 ] - [ -0.0004384300000000, 0.0056728200000000, 0.0001191500000000 ] - [ -0.0008952200000000, -0.0006575000000000, -0.0003603400000000 ] - [ -0.0003529000000000, 0.0006606500000000, -0.0002353300000000 ] - [ -0.0000281700000000, -0.0006177500000000, 0.0001885800000000 ] - [ -0.0009537700000000, 0.0005660800000000, -0.0002939400000000 ] - [ -0.0104236500000000, -0.1503350700000000, 0.0974454800000000 ] - [ -0.0033510600000000, 0.0176854900000000, 0.0035953500000000 ] - [ -0.0095084300000000, -0.0038927100000000, 0.0016290000000000 ] - [ 0.0027601500000000, 0.0031574400000000, 0.0002753800000000 ] - [ 0.0033672600000000, -0.0111375800000000, 0.0007685600000000 ] - [ -0.0014265900000000, 0.0048105900000000, -0.0011535500000000 ] - [ 0.0143336600000000, -0.0036689900000000, -0.0058616700000000 ] - [ -0.0007384800000000, 0.0044095200000000, 0.0017715500000000 ] - [ 0.0001906700000000, -0.0003462500000000, -0.0006332900000000 ] - [ 0.0004477300000000, 0.0004342800000000, -0.0001185100000000 ] - [ -0.0021472000000000, -0.0012687600000000, -0.0011397400000000 ] - [ -0.0004142100000000, 0.0016697600000000, 0.0001322100000000 ] - [ -0.0006913400000000, -0.0006627700000000, 0.0003130200000000 ] - [ -0.0019456700000000, 0.0005722400000000, -0.0013048700000000 ] - [ 0.0002316100000000, -0.0006760700000000, -0.0001303200000000 ] - [ 0.0001760100000000, 0.0005995600000000, -0.0003654300000000 ] - [ -0.0212719300000000, -0.0018569000000000, 0.0189221600000000 ] - [ 0.0021120500000000, -0.0026091600000000, -0.0014799000000000 ] - [ 0.0134019300000000, -0.0002384600000000, -0.0042781400000000 ] - [ -0.0035483300000000, -0.0017013300000000, 0.0006970000000000 ] - [ -0.0016325000000000, 0.0019376800000000, -0.0010575000000000 ] - [ 0.0000128700000000, -0.0018647800000000, 0.0006349100000000 ] - [ -0.0096947500000000, -0.0039944700000000, 0.0121925400000000 ] - [ 0.0006055600000000, -0.0018220100000000, -0.0023239300000000 ] - [ 0.0022886800000000, -0.0001954000000000, 0.0220193500000000 ] - [ -0.0012838100000000, -0.0045240200000000, -0.0029936600000000 ] - [ 0.0024663600000000, 0.0000117000000000, 0.0006660100000000 ] - [ -0.0006347400000000, -0.0006820500000000, -0.0000026800000000 ] - [ -0.0001620900000000, 0.0026352000000000, 0.0009969100000000 ] - [ 0.0007473300000000, -0.0006442900000000, 0.0010870900000000 ] - [ -0.0044027800000000, 0.0012156700000000, 0.0017204900000000 ] - [ 0.0005596500000000, -0.0013304200000000, -0.0011273300000000 ] - [ 0.0005500300000000, -0.0261560200000000, -0.0068942500000000 ] - [ -0.0021476000000000, -0.0450185000000000, 0.0077225600000000 ] - [ 0.0004565100000000, 0.0045591000000000, -0.0012454800000000 ] - [ -0.0003578200000000, -0.0021115900000000, 0.0011954500000000 ] - [ 0.0036067000000000, 0.0063807400000000, 0.0050005500000000 ] - [ 0.0001099500000000, -0.0029636300000000, -0.0005775100000000 ] - [ -0.0006088400000000, -0.0019080700000000, 0.0015682000000000 ] - [ -0.0026020900000000, -0.0024415900000000, 0.0009064600000000 ] - [ -0.0118695400000000, 0.2697448000000000, -0.1684710500000000 ] - [ 0.0004327400000000, -0.0109966100000000, 0.0028860700000000 ] - [ 0.0020816400000000, -0.0011142000000000, -0.0006829500000000 ] - [ -0.0022047500000000, -0.0011244500000000, -0.0006776100000000 ] - [ -0.0024623000000000, 0.0028644000000000, -0.0037756700000000 ] - [ 0.0016058700000000, -0.0033061900000000, 0.0018506300000000 ] - [ -0.0019806100000000, 0.0056703000000000, 0.0038677800000000 ] - [ 0.0001216100000000, -0.0033113100000000, -0.0013425500000000 ] - [ 0.0001847200000000, 0.0003422600000000, -0.0001363600000000 ] - [ 0.0002580100000000, 0.0000749800000000, -0.0002279600000000 ] - [ 0.0005875700000000, 0.0003861400000000, 0.0003982400000000 ] - [ -0.0001556100000000, -0.0000574900000000, 0.0003461100000000 ] - [ 0.0002002300000000, -0.0000748500000000, 0.0001001500000000 ] - [ 0.0006153100000000, -0.0003130500000000, 0.0003218300000000 ] - [ 0.0003483500000000, -0.0000388400000000, -0.0002370200000000 ] - [ 0.0003088700000000, -0.0003741000000000, -0.0002214300000000 ] - [ 0.0000294100000000, -0.0001585100000000, -0.0000529100000000 ] - [ -0.0002936800000000, -0.0003682800000000, -0.0004068800000000 ] - [ 0.0013574700000000, 0.0008637900000000, 0.0013117000000000 ] - [ 0.0002409700000000, -0.0013417700000000, 0.0003106500000000 ] - [ 0.0005646100000000, 0.0014893200000000, -0.0001192600000000 ] - [ 0.0009890500000000, -0.0006826400000000, 0.0015880000000000 ] - [ -0.0001841200000000, 0.0006386400000000, -0.0004459400000000 ] - [ 0.0000130100000000, -0.0000919900000000, -0.0002721200000000 ] - [ -0.0000228600000000, 0.0008050900000000, -0.0000638500000000 ] - [ -0.0000012600000000, 0.0000786300000000, -0.0002872300000000 ] - [ -0.0007413500000000, -0.0006161000000000, 0.0001698000000000 ] - [ 0.0011428100000000, 0.0005628700000000, 0.0005487600000000 ] - [ 0.0007874700000000, -0.0004193900000000, 0.0007852300000000 ] - [ 0.0000985500000000, -0.0003236700000000, 0.0003795900000000 ] - [ 0.0001304300000000, -0.0000107200000000, -0.0003080800000000 ] - [ -0.0000639500000000, -0.0008196000000000, -0.0001132600000000 ] - [ 0.0002775500000000, 0.0000601900000000, 0.0003438900000000 ] - [ 0.0001942500000000, 0.0000584200000000, 0.0002974700000000 ] - [ -0.0003317200000000, 0.0016574700000000, 0.0001944000000000 ] - [ 0.0004250100000000, -0.0008604300000000, -0.0003359200000000 ] - [ 0.0001916000000000, 0.0005313200000000, -0.0003143700000000 ] - [ 0.0001701300000000, -0.0009005600000000, 0.0004837900000000 ] - [ 0.0002327100000000, 0.0001291500000000, 0.0003615100000000 ] - [ 0.0003008700000000, -0.0003213300000000, 0.0001870600000000 ]- atom: 57 displacement: [ -0.0043434816996541, 0.0000000000000000, 0.0090074506229437 ] forces: - [ 0.0005604400000000, 0.0000683400000000, -0.0003965800000000 ] - [ -0.0000659200000000, 0.0005863100000000, -0.0002851300000000 ] - [ -0.0012153400000000, 0.0001230500000000, -0.0002134900000000 ] - [ -0.0004240600000000, -0.0006138600000000, 0.0002532300000000 ] - [ 0.0000963500000000, -0.0017828600000000, 0.0065386900000000 ] - [ -0.0009640700000000, 0.0023545200000000, 0.0005361400000000 ] - [ 0.0019420700000000, -0.0024203400000000, -0.0055566700000000 ] - [ 0.0007207700000000, 0.0007328300000000, 0.0001121600000000 ] - [ -0.0080180900000000, 0.0031741800000000, 0.0061242300000000 ] - [ 0.0013428200000000, 0.0018058800000000, 0.0036498200000000 ] - [ 0.0106968600000000, -0.0046420900000000, -0.0140409300000000 ] - [ -0.0004580300000000, 0.0025010600000000, -0.0016473900000000 ] - [ -0.0005137200000000, -0.0002823200000000, -0.0005267200000000 ] - [ -0.0002382300000000, 0.0002762400000000, -0.0002170100000000 ] - [ -0.0002862000000000, -0.0002679200000000, 0.0001196400000000 ] - [ -0.0006027900000000, 0.0002615300000000, -0.0000437300000000 ] - [ -0.0346578000000000, -0.0995247000000000, 0.1364441200000000 ] - [ -0.0002403200000000, 0.0039823600000000, 0.0006163300000000 ] - [ 0.0001639500000000, -0.0016972000000000, -0.0005704600000000 ] - [ 0.0009244000000000, 0.0025650000000000, 0.0009397100000000 ] - [ -0.0041905300000000, -0.0059304900000000, -0.0008616300000000 ] - [ -0.0014220900000000, 0.0018963300000000, -0.0006874000000000 ] - [ 0.0118377300000000, -0.0010357600000000, -0.0080638600000000 ] - [ 0.0018334400000000, 0.0022565100000000, -0.0007431000000000 ] - [ 0.0004609000000000, -0.0000703900000000, -0.0004719100000000 ] - [ 0.0005229800000000, 0.0001723400000000, -0.0002839200000000 ] - [ -0.0010058400000000, -0.0005995300000000, 0.0010982500000000 ] - [ -0.0004482700000000, 0.0005530100000000, 0.0003147300000000 ] - [ -0.0011046200000000, -0.0006025600000000, -0.0006568700000000 ] - [ -0.0017125800000000, 0.0004577100000000, -0.0010934300000000 ] - [ 0.0001785400000000, -0.0002608400000000, -0.0000643900000000 ] - [ 0.0003760100000000, 0.0001598400000000, -0.0000954900000000 ] - [ -0.0251911400000000, -0.0182737600000000, 0.0207292400000000 ] - [ 0.0007150800000000, -0.0005228200000000, -0.0004346100000000 ] - [ -0.0017182000000000, 0.0022826200000000, -0.0013544700000000 ] - [ -0.0008679400000000, -0.0012880000000000, -0.0004438500000000 ] - [ 0.0010099400000000, 0.0022096800000000, 0.0055984100000000 ] - [ 0.0002712300000000, -0.0010950800000000, 0.0006088500000000 ] - [ -0.0070396800000000, -0.0067018200000000, 0.0113030500000000 ] - [ -0.0007125100000000, -0.0004270400000000, -0.0004464100000000 ] - [ 0.0106679300000000, -0.0171972300000000, 0.0198657400000000 ] - [ -0.0007766700000000, -0.0016165000000000, -0.0014220800000000 ] - [ 0.0001183500000000, -0.0000440900000000, 0.0001847400000000 ] - [ -0.0000612800000000, -0.0005256900000000, -0.0000181800000000 ] - [ 0.0013970800000000, 0.0015696200000000, 0.0014570100000000 ] - [ 0.0006164800000000, -0.0000179700000000, 0.0009129600000000 ] - [ -0.0044874000000000, -0.0008709200000000, 0.0024404900000000 ] - [ -0.0003216100000000, -0.0003798800000000, -0.0002629900000000 ] - [ 0.0000534200000000, -0.0049770700000000, -0.0044083700000000 ] - [ 0.0010060300000000, -0.0013651000000000, -0.0077340700000000 ] - [ -0.0008899200000000, 0.0018684600000000, 0.0007379800000000 ] - [ 0.0000050700000000, -0.0007668100000000, 0.0007611000000000 ] - [ 0.0045613500000000, 0.0017018700000000, 0.0026416600000000 ] - [ 0.0002922700000000, -0.0012199200000000, -0.0000954500000000 ] - [ -0.0010627400000000, -0.0019258400000000, 0.0028311400000000 ] - [ -0.0021407400000000, -0.0025479600000000, 0.0017057300000000 ] - [ 0.0495224600000000, 0.1469467800000000, -0.1824449500000000 ] - [ 0.0001031600000000, -0.0021506100000000, 0.0007007400000000 ] - [ 0.0000528800000000, 0.0006060700000000, 0.0010297700000000 ] - [ -0.0022716600000000, -0.0012549900000000, -0.0000962800000000 ] - [ 0.0001222500000000, 0.0020800400000000, -0.0019671700000000 ] - [ 0.0005951700000000, -0.0012196300000000, 0.0002490100000000 ] - [ -0.0020019600000000, 0.0040771700000000, 0.0047106700000000 ] - [ -0.0001614600000000, -0.0015140800000000, -0.0001282900000000 ] - [ 0.0001025800000000, 0.0002522300000000, -0.0001645400000000 ] - [ 0.0001304300000000, 0.0001630600000000, -0.0001879000000000 ] - [ -0.0001194700000000, 0.0003185500000000, 0.0001783400000000 ] - [ -0.0001219000000000, 0.0001123600000000, 0.0003075100000000 ] - [ 0.0003672200000000, -0.0001153500000000, 0.0002118000000000 ] - [ 0.0005171400000000, -0.0002651100000000, 0.0002330200000000 ] - [ 0.0003545900000000, -0.0001412900000000, -0.0002431000000000 ] - [ 0.0002207500000000, -0.0002630900000000, -0.0002518300000000 ] - [ -0.0001757500000000, -0.0002946900000000, -0.0001451200000000 ] - [ -0.0002777000000000, -0.0002688200000000, -0.0002755000000000 ] - [ -0.0004412800000000, 0.0003572000000000, 0.0000451900000000 ] - [ 0.0001995400000000, -0.0007178100000000, 0.0002697500000000 ] - [ 0.0008551300000000, 0.0013278200000000, 0.0008708300000000 ] - [ 0.0008766400000000, -0.0006232000000000, 0.0012634000000000 ] - [ -0.0001062500000000, 0.0003996500000000, -0.0005219200000000 ] - [ -0.0001541000000000, 0.0001681500000000, -0.0004819100000000 ] - [ -0.0001160100000000, 0.0005550300000000, -0.0001404600000000 ] - [ -0.0000957000000000, 0.0003286800000000, -0.0002309800000000 ] - [ -0.0001080000000000, 0.0001413100000000, 0.0001943800000000 ] - [ 0.0006919900000000, 0.0005549200000000, 0.0000351100000000 ] - [ 0.0006019600000000, -0.0004548500000000, 0.0008083700000000 ] - [ 0.0001570300000000, -0.0001295900000000, 0.0006027100000000 ] - [ 0.0000747900000000, -0.0002615600000000, -0.0002979400000000 ] - [ -0.0000505800000000, -0.0005026200000000, -0.0002444400000000 ] - [ 0.0001432300000000, 0.0000712000000000, 0.0003077900000000 ] - [ 0.0001438300000000, 0.0000649600000000, 0.0003078900000000 ] - [ 0.0000556300000000, 0.0005709500000000, -0.0003882000000000 ] - [ 0.0000680200000000, -0.0002313500000000, -0.0003361600000000 ] - [ 0.0001404400000000, 0.0001100400000000, 0.0000933500000000 ] - [ 0.0000764500000000, -0.0006152400000000, 0.0003235200000000 ] - [ 0.0002562200000000, -0.0000303400000000, 0.0002446200000000 ] - [ 0.0002390900000000, -0.0002168500000000, 0.0001743900000000 ]- atom: 57 displacement: [ 0.0043434816996541, 0.0000000000000000, -0.0090074506229437 ] forces: - [ -0.0005653400000000, 0.0006840500000000, 0.0003969900000000 ] - [ 0.0000637800000000, 0.0001631300000000, 0.0002853600000000 ] - [ 0.0012180700000000, -0.0008759400000000, 0.0002143900000000 ] - [ 0.0004236500000000, -0.0001369600000000, -0.0002554000000000 ] - [ -0.0001026000000000, 0.0025454200000000, -0.0065353900000000 ] - [ 0.0009550200000000, -0.0016061700000000, -0.0005433100000000 ] - [ -0.0019388100000000, 0.0016721800000000, 0.0055740300000000 ] - [ -0.0007203700000000, -0.0014846100000000, -0.0001133500000000 ] - [ 0.0078345500000000, -0.0029989300000000, -0.0061945000000000 ] - [ -0.0013116700000000, -0.0017944000000000, -0.0036303900000000 ] - [ -0.0107366800000000, 0.0046611200000000, 0.0140885800000000 ] - [ 0.0004593900000000, -0.0025025800000000, 0.0016395300000000 ] - [ 0.0005147000000000, 0.0002827600000000, 0.0005291300000000 ] - [ 0.0002374300000000, -0.0002775700000000, 0.0002176800000000 ] - [ 0.0002828500000000, 0.0002697700000000, -0.0001234300000000 ] - [ 0.0006022800000000, -0.0002639200000000, 0.0000420400000000 ] - [ 0.0363820400000000, 0.1059825800000000, -0.1406701900000000 ] - [ 0.0016876300000000, -0.0038690300000000, -0.0007076200000000 ] - [ -0.0015574400000000, 0.0018564600000000, 0.0006204900000000 ] - [ -0.0023507800000000, -0.0024472500000000, -0.0008919700000000 ] - [ 0.0027358500000000, 0.0058087500000000, 0.0009483300000000 ] - [ -0.0000090400000000, -0.0020412300000000, 0.0007530100000000 ] - [ -0.0104034300000000, 0.0009099700000000, 0.0080142100000000 ] - [ -0.0004158500000000, -0.0024215000000000, 0.0006949700000000 ] - [ 0.0009677400000000, 0.0002135500000000, 0.0004113000000000 ] - [ 0.0009048000000000, -0.0000317600000000, 0.0002220500000000 ] - [ -0.0004258300000000, 0.0007467700000000, -0.0010412900000000 ] - [ -0.0009854300000000, -0.0004162100000000, -0.0002506900000000 ] - [ -0.0003233300000000, 0.0004628600000000, 0.0007165100000000 ] - [ 0.0002854100000000, -0.0006047900000000, 0.0011559100000000 ] - [ 0.0012519600000000, 0.0001196400000000, 0.0000012300000000 ] - [ 0.0010537300000000, -0.0003033700000000, 0.0000327600000000 ] - [ 0.0256939000000000, 0.0191335200000000, -0.0214784800000000 ] - [ -0.0007441600000000, 0.0009247000000000, -0.0000142200000000 ] - [ 0.0017224100000000, -0.0019037700000000, 0.0018223000000000 ] - [ 0.0008735700000000, 0.0016965700000000, 0.0009082000000000 ] - [ -0.0009584300000000, -0.0025915800000000, -0.0050969100000000 ] - [ -0.0002501900000000, 0.0006957900000000, -0.0001559400000000 ] - [ 0.0069955200000000, 0.0062008600000000, -0.0116125800000000 ] - [ 0.0007025500000000, 0.0000308000000000, -0.0000194000000000 ] - [ -0.0116933400000000, 0.0168529400000000, -0.0212435100000000 ] - [ 0.0000587100000000, 0.0009883200000000, 0.0004207600000000 ] - [ 0.0005953000000000, -0.0005896900000000, 0.0008265600000000 ] - [ 0.0007791000000000, -0.0001029200000000, 0.0010314500000000 ] - [ -0.0006725900000000, -0.0009445700000000, -0.0004537600000000 ] - [ 0.0000996000000000, 0.0006488100000000, 0.0000915200000000 ] - [ 0.0037393800000000, 0.0014794000000000, -0.0034453600000000 ] - [ -0.0003953400000000, 0.0010160500000000, -0.0007538900000000 ] - [ -0.0004560900000000, 0.0057946200000000, 0.0037627400000000 ] - [ -0.0014164800000000, 0.0020274600000000, 0.0071928300000000 ] - [ 0.0012885000000000, -0.0011156400000000, -0.0000951200000000 ] - [ 0.0003869900000000, 0.0015482700000000, -0.0001293500000000 ] - [ -0.0041490400000000, -0.0024718400000000, -0.0020199500000000 ] - [ 0.0001013600000000, 0.0004462200000000, 0.0007276800000000 ] - [ 0.0006631200000000, 0.0011719400000000, -0.0034866200000000 ] - [ 0.0017400900000000, 0.0017575100000000, -0.0023331100000000 ] - [ -0.0496995600000000, -0.1537657900000000, 0.1873320900000000 ] - [ -0.0000246200000000, 0.0024240300000000, -0.0003984700000000 ] - [ -0.0001422400000000, -0.0003351700000000, -0.0013305500000000 ] - [ 0.0022102400000000, 0.0015499900000000, -0.0002002100000000 ] - [ -0.0002079400000000, -0.0023534500000000, 0.0016583300000000 ] - [ -0.0006871500000000, 0.0009608500000000, -0.0005626000000000 ] - [ 0.0020809200000000, -0.0043594900000000, -0.0044142800000000 ] - [ 0.0002444400000000, 0.0012496200000000, 0.0004347200000000 ] - [ -0.0001185100000000, 0.0001458100000000, -0.0002930300000000 ] - [ -0.0001461700000000, 0.0002359600000000, -0.0002687200000000 ] - [ 0.0001386900000000, 0.0000796200000000, 0.0002764000000000 ] - [ 0.0001435800000000, 0.0002870500000000, 0.0001471100000000 ] - [ -0.0003528800000000, -0.0002848200000000, 0.0002454900000000 ] - [ -0.0005011000000000, -0.0001334900000000, 0.0002237800000000 ] - [ -0.0003730900000000, -0.0002579300000000, -0.0002130100000000 ] - [ -0.0002377700000000, -0.0001358800000000, -0.0002039600000000 ] - [ -0.0005424700000000, -0.0003366700000000, -0.0008651300000000 ] - [ -0.0004391600000000, -0.0003614200000000, -0.0007332200000000 ] - [ 0.0011663200000000, -0.0009927400000000, 0.0009633300000000 ] - [ 0.0005196300000000, 0.0000864100000000, 0.0007372200000000 ] - [ -0.0001383600000000, -0.0007019300000000, 0.0001440500000000 ] - [ -0.0001590400000000, 0.0012580600000000, -0.0002539500000000 ] - [ -0.0006127000000000, 0.0002314300000000, -0.0004866900000000 ] - [ -0.0005648200000000, 0.0004636100000000, -0.0005268000000000 ] - [ -0.0002787600000000, 0.0002190800000000, -0.0004937600000000 ] - [ -0.0002998500000000, 0.0004475800000000, -0.0004023500000000 ] - [ 0.0005104400000000, 0.0006398100000000, 0.0004401400000000 ] - [ -0.0002994000000000, 0.0002192400000000, 0.0005991600000000 ] - [ -0.0002101700000000, -0.0003176500000000, -0.0001767800000000 ] - [ 0.0002367900000000, -0.0006462100000000, 0.0000301600000000 ] - [ -0.0004699300000000, -0.0005148200000000, -0.0003348700000000 ] - [ -0.0003443700000000, -0.0002724300000000, -0.0003887600000000 ] - [ -0.0000602200000000, 0.0001978500000000, -0.0000027600000000 ] - [ -0.0000609600000000, 0.0002050300000000, -0.0000037000000000 ] - [ -0.0001356000000000, -0.0003061700000000, 0.0000839000000000 ] - [ -0.0001486900000000, 0.0005019900000000, 0.0000313500000000 ] - [ -0.0002236600000000, -0.0003804600000000, -0.0004012200000000 ] - [ -0.0001594200000000, 0.0003479300000000, -0.0006316000000000 ] - [ -0.0001742200000000, -0.0002390800000000, 0.0000606800000000 ] - [ -0.0001569300000000, -0.0000519400000000, 0.0001317000000000 ]