# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/17787383-65f0-4210-bfb0-ae05cba74c65/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 Si3Ru2 / Pbcn (60) / materials id 22192](https://mdr.nims.go.jp/datasets/96c422ca-86fa-4a96-969d-22b1a4af9e43) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.015546060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.929118160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.514051100000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.369745670000000, 0.107292680000000, 0.106140300000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.130254330000000, 0.392707320000000, 0.606140300000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.630254330000000, 0.107292680000000, 0.393859700000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.869745670000000, 0.392707320000000, 0.893859700000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.630254330000000, 0.892707320000000, 0.893859700000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.869745670000000, 0.607292680000000, 0.393859700000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.369745670000000, 0.892707320000000, 0.606140300000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.130254330000000, 0.607292680000000, 0.106140300000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.180257430000000, 0.063046630000000, 0.413541440000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.319742570000000, 0.436953370000000, 0.913541440000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.819742570000000, 0.063046630000000, 0.086458560000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.680257430000000, 0.436953370000000, 0.586458560000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.819742570000000, 0.936953370000000, 0.586458560000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.680257430000000, 0.563046630000000, 0.086458560000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.180257430000000, 0.936953370000000, 0.913541440000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.319742570000000, 0.563046630000000, 0.413541440000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.426566280000000, 0.707338510000000, 0.055886890000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.073433720000000, 0.792661490000000, 0.555886890000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.573433720000000, 0.707338510000000, 0.444113110000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.926566280000000, 0.792661490000000, 0.944113110000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.573433720000000, 0.292661490000000, 0.944113110000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.926566280000000, 0.207338510000000, 0.444113110000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.426566280000000, 0.292661490000000, 0.555886890000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.073433720000000, 0.207338510000000, 0.055886890000000 ] mass: 28.085500 - symbol: Ru # 25 coordinates: [ 0.500000000000000, 0.924967040000000, 0.250000000000000 ] mass: 101.070000 - symbol: Ru # 26 coordinates: [ 0.000000000000000, 0.575032960000000, 0.750000000000000 ] mass: 101.070000 - symbol: Ru # 27 coordinates: [ 0.500000000000000, 0.075032960000000, 0.750000000000000 ] mass: 101.070000 - symbol: Ru # 28 coordinates: [ 0.000000000000000, 0.424967040000000, 0.250000000000000 ] mass: 101.070000 - symbol: Ru # 29 coordinates: [ 0.500000000000000, 0.459124530000000, 0.250000000000000 ] mass: 101.070000 - symbol: Ru # 30 coordinates: [ 0.000000000000000, 0.040875470000000, 0.750000000000000 ] mass: 101.070000 - symbol: Ru # 31 coordinates: [ 0.500000000000000, 0.540875470000000, 0.750000000000000 ] mass: 101.070000 - symbol: Ru # 32 coordinates: [ 0.000000000000000, 0.959124530000000, 0.250000000000000 ] mass: 101.070000 - symbol: Ru # 33 coordinates: [ 0.253877980000000, 0.312713930000000, 0.264582670000000 ] mass: 101.070000 - symbol: Ru # 34 coordinates: [ 0.246122020000000, 0.187286070000000, 0.764582670000000 ] mass: 101.070000 - symbol: Ru # 35 coordinates: [ 0.746122020000000, 0.312713930000000, 0.235417330000000 ] mass: 101.070000 - symbol: Ru # 36 coordinates: [ 0.753877980000000, 0.187286070000000, 0.735417330000000 ] mass: 101.070000 - symbol: Ru # 37 coordinates: [ 0.746122020000000, 0.687286070000000, 0.735417330000000 ] mass: 101.070000 - symbol: Ru # 38 coordinates: [ 0.753877980000000, 0.812713930000000, 0.235417330000000 ] mass: 101.070000 - symbol: Ru # 39 coordinates: [ 0.253877980000000, 0.687286070000000, 0.764582670000000 ] mass: 101.070000 - symbol: Ru # 40 coordinates: [ 0.246122020000000, 0.812713930000000, 0.264582670000000 ] mass: 101.070000 reciprocal_lattice: # without 2pi - [ 0.090780792395870, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.111993142220889, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.181354866297848 ] # c*unit_cell: lattice: - [ 11.015546060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.929118160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.514051100000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.369745670000000, 0.107292680000000, 0.106140300000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.130254330000000, 0.392707320000000, 0.606140300000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.630254330000000, 0.107292680000000, 0.393859700000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.869745670000000, 0.392707320000000, 0.893859700000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.630254330000000, 0.892707320000000, 0.893859700000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.869745670000000, 0.607292680000000, 0.393859700000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.369745670000000, 0.892707320000000, 0.606140300000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.130254330000000, 0.607292680000000, 0.106140300000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.180257430000000, 0.063046630000000, 0.413541440000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.319742570000000, 0.436953370000000, 0.913541440000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.819742570000000, 0.063046630000000, 0.086458560000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.680257430000000, 0.436953370000000, 0.586458560000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.819742570000000, 0.936953370000000, 0.586458560000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.680257430000000, 0.563046630000000, 0.086458560000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.180257430000000, 0.936953370000000, 0.913541440000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.319742570000000, 0.563046630000000, 0.413541440000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.426566280000000, 0.707338510000000, 0.055886890000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.073433720000000, 0.792661490000000, 0.555886890000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.573433720000000, 0.707338510000000, 0.444113110000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.926566280000000, 0.792661490000000, 0.944113110000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.573433720000000, 0.292661490000000, 0.944113110000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.926566280000000, 0.207338510000000, 0.444113110000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.426566280000000, 0.292661490000000, 0.555886890000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.073433720000000, 0.207338510000000, 0.055886890000000 ] mass: 28.085500 reduced_to: 24 - symbol: Ru # 25 coordinates: [ 0.500000000000000, 0.924967040000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 25 - symbol: Ru # 26 coordinates: [ 0.000000000000000, 0.575032960000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 26 - symbol: Ru # 27 coordinates: [ 0.500000000000000, 0.075032960000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 27 - symbol: Ru # 28 coordinates: [ 0.000000000000000, 0.424967040000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 28 - symbol: Ru # 29 coordinates: [ 0.500000000000000, 0.459124530000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 29 - symbol: Ru # 30 coordinates: [ 0.000000000000000, 0.040875470000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 30 - symbol: Ru # 31 coordinates: [ 0.500000000000000, 0.540875470000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 31 - symbol: Ru # 32 coordinates: [ 0.000000000000000, 0.959124530000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 32 - symbol: Ru # 33 coordinates: [ 0.253877980000000, 0.312713930000000, 0.264582670000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 34 coordinates: [ 0.246122020000000, 0.187286070000000, 0.764582670000000 ] mass: 101.070000 reduced_to: 34 - symbol: Ru # 35 coordinates: [ 0.746122020000000, 0.312713930000000, 0.235417330000000 ] mass: 101.070000 reduced_to: 35 - symbol: Ru # 36 coordinates: [ 0.753877980000000, 0.187286070000000, 0.735417330000000 ] mass: 101.070000 reduced_to: 36 - symbol: Ru # 37 coordinates: [ 0.746122020000000, 0.687286070000000, 0.735417330000000 ] mass: 101.070000 reduced_to: 37 - symbol: Ru # 38 coordinates: [ 0.753877980000000, 0.812713930000000, 0.235417330000000 ] mass: 101.070000 reduced_to: 38 - symbol: Ru # 39 coordinates: [ 0.253877980000000, 0.687286070000000, 0.764582670000000 ] mass: 101.070000 reduced_to: 39 - symbol: Ru # 40 coordinates: [ 0.246122020000000, 0.812713930000000, 0.264582670000000 ] mass: 101.070000 reduced_to: 40supercell: lattice: - [ 11.015546060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.929118160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.028102199999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.369745670000000, 0.107292680000000, 0.053070150000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.369745670000000, 0.107292680000000, 0.553070150000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.130254330000000, 0.392707320000000, 0.303070150000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.130254330000000, 0.392707320000000, 0.803070150000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.630254330000000, 0.107292680000000, 0.196929850000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.630254330000000, 0.107292680000000, 0.696929850000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.869745670000000, 0.392707320000000, 0.446929850000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.869745670000000, 0.392707320000000, 0.946929850000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.630254330000000, 0.892707320000000, 0.446929850000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.630254330000000, 0.892707320000000, 0.946929850000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.869745670000000, 0.607292680000000, 0.196929850000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.869745670000000, 0.607292680000000, 0.696929850000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.369745670000000, 0.892707320000000, 0.303070150000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.369745670000000, 0.892707320000000, 0.803070150000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.130254330000000, 0.607292680000000, 0.053070150000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.130254330000000, 0.607292680000000, 0.553070150000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.180257430000000, 0.063046630000000, 0.206770720000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.180257430000000, 0.063046630000000, 0.706770720000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.319742570000000, 0.436953370000000, 0.456770720000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.319742570000000, 0.436953370000000, 0.956770720000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.819742570000000, 0.063046630000000, 0.043229280000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.819742570000000, 0.063046630000000, 0.543229280000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.680257430000000, 0.436953370000000, 0.293229280000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.680257430000000, 0.436953370000000, 0.793229280000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.819742570000000, 0.936953370000000, 0.293229280000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.819742570000000, 0.936953370000000, 0.793229280000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.680257430000000, 0.563046630000000, 0.043229280000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.680257430000000, 0.563046630000000, 0.543229280000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.180257430000000, 0.936953370000000, 0.456770720000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.180257430000000, 0.936953370000000, 0.956770720000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.319742570000000, 0.563046630000000, 0.206770720000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.319742570000000, 0.563046630000000, 0.706770720000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.426566280000000, 0.707338510000000, 0.027943445000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.426566280000000, 0.707338510000000, 0.527943445000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.073433720000000, 0.792661490000000, 0.277943445000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.073433720000000, 0.792661490000000, 0.777943445000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.573433720000000, 0.707338510000000, 0.222056555000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.573433720000000, 0.707338510000000, 0.722056555000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.926566280000000, 0.792661490000000, 0.472056555000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.926566280000000, 0.792661490000000, 0.972056555000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.573433720000000, 0.292661490000000, 0.472056555000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.573433720000000, 0.292661490000000, 0.972056555000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.926566280000000, 0.207338510000000, 0.222056555000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.926566280000000, 0.207338510000000, 0.722056555000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 45 coordinates: [ 0.426566280000000, 0.292661490000000, 0.277943445000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.426566280000000, 0.292661490000000, 0.777943445000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.073433720000000, 0.207338510000000, 0.027943445000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.073433720000000, 0.207338510000000, 0.527943445000000 ] mass: 28.085500 reduced_to: 47 - symbol: Ru # 49 coordinates: [ 0.500000000000000, 0.924967040000000, 0.125000000000000 ] mass: 101.070000 reduced_to: 49 - symbol: Ru # 50 coordinates: [ 0.500000000000000, 0.924967040000000, 0.625000000000000 ] mass: 101.070000 reduced_to: 49 - symbol: Ru # 51 coordinates: [ 0.000000000000000, 0.575032960000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 51 - symbol: Ru # 52 coordinates: [ 0.000000000000000, 0.575032960000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 51 - symbol: Ru # 53 coordinates: [ 0.500000000000000, 0.075032960000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 53 - symbol: Ru # 54 coordinates: [ 0.500000000000000, 0.075032960000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 53 - symbol: Ru # 55 coordinates: [ 0.000000000000000, 0.424967040000000, 0.125000000000000 ] mass: 101.070000 reduced_to: 55 - symbol: Ru # 56 coordinates: [ 0.000000000000000, 0.424967040000000, 0.625000000000000 ] mass: 101.070000 reduced_to: 55 - symbol: Ru # 57 coordinates: [ 0.500000000000000, 0.459124530000000, 0.125000000000000 ] mass: 101.070000 reduced_to: 57 - symbol: Ru # 58 coordinates: [ 0.500000000000000, 0.459124530000000, 0.625000000000000 ] mass: 101.070000 reduced_to: 57 - symbol: Ru # 59 coordinates: [ 0.000000000000000, 0.040875470000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 59 - symbol: Ru # 60 coordinates: [ 0.000000000000000, 0.040875470000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 59 - symbol: Ru # 61 coordinates: [ 0.500000000000000, 0.540875470000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 61 - symbol: Ru # 62 coordinates: [ 0.500000000000000, 0.540875470000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 61 - symbol: Ru # 63 coordinates: [ 0.000000000000000, 0.959124530000000, 0.125000000000000 ] mass: 101.070000 reduced_to: 63 - symbol: Ru # 64 coordinates: [ 0.000000000000000, 0.959124530000000, 0.625000000000000 ] mass: 101.070000 reduced_to: 63 - symbol: Ru # 65 coordinates: [ 0.253877980000000, 0.312713930000000, 0.132291335000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 66 coordinates: [ 0.253877980000000, 0.312713930000000, 0.632291335000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 67 coordinates: [ 0.246122020000000, 0.187286070000000, 0.382291335000000 ] mass: 101.070000 reduced_to: 67 - symbol: Ru # 68 coordinates: [ 0.246122020000000, 0.187286070000000, 0.882291335000000 ] mass: 101.070000 reduced_to: 67 - symbol: Ru # 69 coordinates: [ 0.746122020000000, 0.312713930000000, 0.117708665000000 ] mass: 101.070000 reduced_to: 69 - symbol: Ru # 70 coordinates: [ 0.746122020000000, 0.312713930000000, 0.617708665000000 ] mass: 101.070000 reduced_to: 69 - symbol: Ru # 71 coordinates: [ 0.753877980000000, 0.187286070000000, 0.367708665000000 ] mass: 101.070000 reduced_to: 71 - symbol: Ru # 72 coordinates: [ 0.753877980000000, 0.187286070000000, 0.867708665000000 ] mass: 101.070000 reduced_to: 71 - symbol: Ru # 73 coordinates: [ 0.746122020000000, 0.687286070000000, 0.367708665000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 74 coordinates: [ 0.746122020000000, 0.687286070000000, 0.867708665000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 75 coordinates: [ 0.753877980000000, 0.812713930000000, 0.117708665000000 ] mass: 101.070000 reduced_to: 75 - symbol: Ru # 76 coordinates: [ 0.753877980000000, 0.812713930000000, 0.617708665000000 ] mass: 101.070000 reduced_to: 75 - symbol: Ru # 77 coordinates: [ 0.253877980000000, 0.687286070000000, 0.382291335000000 ] mass: 101.070000 reduced_to: 77 - symbol: Ru # 78 coordinates: [ 0.253877980000000, 0.687286070000000, 0.882291335000000 ] mass: 101.070000 reduced_to: 77 - symbol: Ru # 79 coordinates: [ 0.246122020000000, 0.812713930000000, 0.132291335000000 ] mass: 101.070000 reduced_to: 79 - symbol: Ru # 80 coordinates: [ 0.246122020000000, 0.812713930000000, 0.632291335000000 ] mass: 101.070000 reduced_to: 79displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1234268100000000, 0.0873551300000000, -0.0042002200000000 ] - [ -0.0019577000000000, 0.0002669200000000, -0.0000517600000000 ] - [ 0.0032247200000000, -0.0007221500000000, -0.0030972800000000 ] - [ 0.0032312400000000, -0.0037459000000000, 0.0030761600000000 ] - [ 0.0051922700000000, 0.0018393900000000, 0.0045401800000000 ] - [ 0.0035738500000000, 0.0010433100000000, -0.0046780400000000 ] - [ 0.0011752300000000, 0.0001250600000000, -0.0000749300000000 ] - [ 0.0021560900000000, 0.0002150900000000, 0.0002390000000000 ] - [ 0.0007680300000000, -0.0000723900000000, 0.0004757100000000 ] - [ 0.0083526300000000, -0.0046785500000000, -0.0031580200000000 ] - [ 0.0019542800000000, -0.0001966100000000, -0.0000065700000000 ] - [ 0.0013821800000000, -0.0000884100000000, -0.0000688000000000 ] - [ -0.0067470100000000, 0.0003162200000000, -0.0004206100000000 ] - [ -0.0067657800000000, 0.0000204500000000, -0.0003436500000000 ] - [ 0.0018894800000000, -0.0001511800000000, 0.0007243200000000 ] - [ 0.0004314500000000, -0.0001067200000000, -0.0001035700000000 ] - [ 0.0120652200000000, 0.0019299000000000, -0.0127484100000000 ] - [ 0.0011396300000000, 0.0016230700000000, 0.0032461700000000 ] - [ -0.0019865300000000, -0.0001990200000000, -0.0005485800000000 ] - [ -0.0071323200000000, -0.0042733100000000, -0.0002290400000000 ] - [ 0.0020973500000000, -0.0001685900000000, 0.0000984800000000 ] - [ 0.0007947100000000, -0.0002489600000000, 0.0001261000000000 ] - [ 0.0006211900000000, 0.0001442900000000, 0.0008286900000000 ] - [ 0.0005679900000000, 0.0004360000000000, -0.0005806200000000 ] - [ 0.0012931600000000, 0.0003910000000000, 0.0005330100000000 ] - [ 0.0014899300000000, 0.0002092800000000, 0.0000820700000000 ] - [ 0.0011582000000000, 0.0000150800000000, -0.0002070800000000 ] - [ 0.0003004700000000, -0.0001726600000000, 0.0003835800000000 ] - [ 0.0006821700000000, 0.0002641700000000, -0.0007175300000000 ] - [ 0.0090570000000000, 0.0077627600000000, 0.0055074600000000 ] - [ -0.0046953500000000, -0.0015806200000000, -0.0012231700000000 ] - [ -0.0018249800000000, -0.0002656700000000, -0.0000024200000000 ] - [ -0.0058265700000000, -0.0032160200000000, -0.0002438100000000 ] - [ -0.0012566400000000, -0.0003625200000000, -0.0000687700000000 ] - [ 0.0012753400000000, -0.0001615800000000, -0.0011839100000000 ] - [ 0.0004306400000000, 0.0001997600000000, 0.0011716200000000 ] - [ 0.0023444200000000, -0.0072274200000000, 0.0040874300000000 ] - [ -0.0000290000000000, -0.0006932900000000, -0.0009435000000000 ] - [ 0.0011247300000000, 0.0000203000000000, -0.0003471200000000 ] - [ 0.0023382100000000, 0.0002260800000000, -0.0005014300000000 ] - [ -0.0001542300000000, 0.0002569700000000, 0.0000058400000000 ] - [ 0.0070659500000000, 0.0082331300000000, -0.0030921300000000 ] - [ 0.0020445700000000, -0.0001307200000000, -0.0008998600000000 ] - [ 0.0016374300000000, -0.0000606600000000, -0.0002380000000000 ] - [ -0.0041496300000000, 0.0015683100000000, 0.0025281200000000 ] - [ -0.0052842500000000, 0.0024518700000000, -0.0016750800000000 ] - [ 0.0088451100000000, -0.0008670800000000, 0.0001820400000000 ] - [ 0.0004214800000000, 0.0001423300000000, 0.0000660400000000 ] - [ 0.0392785400000000, -0.0309558200000000, 0.0141780500000000 ] - [ 0.0007347300000000, 0.0008076300000000, 0.0020097700000000 ] - [ -0.0012110600000000, -0.0000709700000000, 0.0003222100000000 ] - [ -0.0017066700000000, 0.0003381000000000, -0.0008118700000000 ] - [ 0.0025587800000000, -0.0016245400000000, -0.0018358100000000 ] - [ 0.0151232400000000, -0.0065202700000000, -0.0098812700000000 ] - [ -0.0031791900000000, 0.0001942800000000, -0.0002403500000000 ] - [ -0.0010166800000000, 0.0001113300000000, -0.0002546700000000 ] - [ 0.0020393800000000, -0.0039424800000000, -0.0004377600000000 ] - [ 0.0013496100000000, -0.0000053800000000, 0.0005116100000000 ] - [ -0.0011405200000000, -0.0008353200000000, 0.0003278200000000 ] - [ -0.0035947000000000, -0.0016092300000000, -0.0005286300000000 ] - [ 0.0007675800000000, 0.0001104700000000, -0.0008674700000000 ] - [ 0.0022394100000000, -0.0011131000000000, 0.0019200000000000 ] - [ -0.0040561500000000, -0.0001747200000000, 0.0009576900000000 ] - [ -0.0006673300000000, 0.0005451000000000, -0.0002863600000000 ] - [ 0.0264477300000000, -0.0218060300000000, -0.0078375000000000 ] - [ 0.0007653900000000, -0.0004421300000000, -0.0017189300000000 ] - [ 0.0015748800000000, -0.0004719200000000, 0.0016891000000000 ] - [ 0.0167942600000000, -0.0089745200000000, 0.0128704400000000 ] - [ -0.0031019400000000, -0.0012362700000000, -0.0004213900000000 ] - [ -0.0004360700000000, -0.0003275100000000, 0.0007118900000000 ] - [ -0.0017582000000000, -0.0000324500000000, 0.0000610300000000 ] - [ -0.0046010900000000, -0.0004720300000000, 0.0008710100000000 ] - [ -0.0008254200000000, 0.0005411100000000, -0.0002433600000000 ] - [ -0.0016532100000000, 0.0008239500000000, 0.0009517700000000 ] - [ -0.0045785800000000, -0.0000609600000000, 0.0005388900000000 ] - [ -0.0013708300000000, -0.0001446300000000, 0.0005624100000000 ] - [ 0.0015919100000000, 0.0000965400000000, 0.0015482900000000 ] - [ 0.0019558600000000, -0.0000729400000000, -0.0020413800000000 ] - [ -0.0002167300000000, -0.0097516200000000, 0.0016857400000000 ] - [ 0.0010035700000000, -0.0005895500000000, -0.0005591000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1236112300000000, -0.0867906000000000, 0.0047083800000000 ] - [ 0.0021239200000000, -0.0002444000000000, 0.0002594200000000 ] - [ -0.0034001000000000, 0.0006892100000000, 0.0032882200000000 ] - [ -0.0033959200000000, 0.0037076200000000, -0.0028828000000000 ] - [ -0.0053198500000000, -0.0018197400000000, -0.0047159400000000 ] - [ -0.0037415700000000, -0.0010245300000000, 0.0044809700000000 ] - [ -0.0010082900000000, -0.0001487200000000, -0.0001158600000000 ] - [ -0.0019934500000000, -0.0002371200000000, -0.0004312500000000 ] - [ -0.0009418300000000, 0.0000459700000000, -0.0006723400000000 ] - [ -0.0084946400000000, 0.0046294700000000, 0.0029436900000000 ] - [ -0.0017747300000000, 0.0002110400000000, -0.0001926700000000 ] - [ -0.0012078600000000, 0.0000965100000000, -0.0001320100000000 ] - [ 0.0069186700000000, -0.0003377700000000, 0.0005946700000000 ] - [ 0.0069043300000000, -0.0000192000000000, 0.0005518200000000 ] - [ -0.0020614300000000, 0.0001649200000000, -0.0005281000000000 ] - [ -0.0005982000000000, 0.0001186300000000, 0.0003052300000000 ] - [ -0.0119128200000000, -0.0022831400000000, 0.0125755400000000 ] - [ -0.0007688000000000, -0.0019182000000000, -0.0036761200000000 ] - [ 0.0016204700000000, 0.0004943300000000, 0.0001256400000000 ] - [ 0.0067915700000000, 0.0045541200000000, -0.0001945600000000 ] - [ -0.0024673300000000, -0.0001215700000000, 0.0003192100000000 ] - [ -0.0011583000000000, -0.0000460200000000, 0.0002993500000000 ] - [ -0.0002462100000000, 0.0001432300000000, -0.0004075800000000 ] - [ -0.0001999600000000, -0.0001371600000000, 0.0010049000000000 ] - [ -0.0016573000000000, -0.0000911300000000, -0.0000992100000000 ] - [ -0.0018525900000000, 0.0000941600000000, 0.0003540600000000 ] - [ -0.0007999900000000, -0.0003139000000000, 0.0006337100000000 ] - [ 0.0000643500000000, -0.0001221900000000, 0.0000491700000000 ] - [ -0.0003103800000000, 0.0000364900000000, 0.0002964800000000 ] - [ -0.0088530000000000, -0.0076062200000000, -0.0060570900000000 ] - [ 0.0043450000000000, 0.0012973000000000, 0.0007984300000000 ] - [ 0.0014614900000000, -0.0000333500000000, -0.0004247300000000 ] - [ 0.0062036600000000, 0.0034586900000000, 0.0006359800000000 ] - [ 0.0016457700000000, 0.0006029800000000, 0.0004851900000000 ] - [ -0.0016656100000000, -0.0000790800000000, 0.0015851200000000 ] - [ -0.0008218100000000, -0.0004347100000000, -0.0007764800000000 ] - [ -0.0027095700000000, 0.0074430300000000, -0.0044855600000000 ] - [ -0.0003634700000000, 0.0009265200000000, 0.0005350100000000 ] - [ -0.0007348000000000, -0.0002574500000000, -0.0000502800000000 ] - [ -0.0019480000000000, -0.0004642900000000, 0.0000949500000000 ] - [ -0.0002365100000000, -0.0005037900000000, -0.0004098300000000 ] - [ -0.0073510600000000, -0.0083775000000000, 0.0026376600000000 ] - [ -0.0016606500000000, 0.0003825200000000, 0.0004907900000000 ] - [ -0.0012453300000000, 0.0003039000000000, -0.0001698800000000 ] - [ 0.0045195800000000, -0.0018213000000000, -0.0021581900000000 ] - [ 0.0056536200000000, -0.0027302600000000, 0.0020922900000000 ] - [ -0.0092570100000000, 0.0011112100000000, 0.0002030000000000 ] - [ -0.0008074200000000, 0.0001009200000000, 0.0003465600000000 ] - [ -0.0386498400000000, 0.0298758200000000, -0.0135625800000000 ] - [ -0.0007530700000000, -0.0006738600000000, -0.0020168500000000 ] - [ 0.0012256200000000, -0.0000803600000000, -0.0003321500000000 ] - [ 0.0017056700000000, -0.0004824300000000, 0.0008104700000000 ] - [ -0.0025578800000000, 0.0014905700000000, 0.0018263000000000 ] - [ -0.0147402800000000, 0.0062803900000000, 0.0092186300000000 ] - [ 0.0031592100000000, -0.0000450000000000, 0.0002449000000000 ] - [ 0.0010096800000000, 0.0000359800000000, 0.0002573900000000 ] - [ -0.0020116900000000, 0.0051424900000000, 0.0004372600000000 ] - [ -0.0013466600000000, 0.0012588100000000, -0.0005143000000000 ] - [ 0.0011372700000000, -0.0004137300000000, -0.0003183200000000 ] - [ 0.0035820700000000, 0.0003659200000000, 0.0005242600000000 ] - [ -0.0007827100000000, -0.0013592400000000, 0.0008452000000000 ] - [ -0.0022396300000000, -0.0001488800000000, -0.0018901600000000 ] - [ 0.0040127100000000, 0.0014080000000000, -0.0009389800000000 ] - [ 0.0006731800000000, 0.0007043700000000, 0.0002807000000000 ] - [ -0.0272440000000000, 0.0220493900000000, 0.0075478100000000 ] - [ -0.0012581700000000, -0.0000225200000000, 0.0010301800000000 ] - [ -0.0010825000000000, 0.0009566500000000, -0.0023668000000000 ] - [ -0.0166908400000000, 0.0097467900000000, -0.0141552800000000 ] - [ 0.0036180400000000, 0.0007711100000000, 0.0010905600000000 ] - [ 0.0009425300000000, -0.0001573800000000, -0.0000533700000000 ] - [ 0.0012681600000000, 0.0005243500000000, 0.0005787000000000 ] - [ 0.0041110000000000, 0.0009656500000000, -0.0001932400000000 ] - [ 0.0013275700000000, -0.0000678700000000, 0.0008952200000000 ] - [ 0.0021496400000000, -0.0003551500000000, -0.0002920400000000 ] - [ 0.0040859200000000, -0.0004248200000000, 0.0001180100000000 ] - [ 0.0008929900000000, -0.0003285000000000, 0.0000916400000000 ] - [ -0.0020937400000000, 0.0003945000000000, -0.0022206900000000 ] - [ -0.0024359800000000, 0.0005644500000000, 0.0013868000000000 ] - [ 0.0006253800000000, 0.0092823900000000, -0.0023288700000000 ] - [ -0.0005375100000000, 0.0000926600000000, -0.0001153500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0870654600000000, -0.1066057900000000, 0.0112092300000000 ] - [ 0.0003411300000000, -0.0001487400000000, 0.0000031900000000 ] - [ -0.0038297400000000, 0.0016363000000000, 0.0062261800000000 ] - [ -0.0007823300000000, 0.0016146800000000, -0.0010415600000000 ] - [ -0.0019102500000000, -0.0040877200000000, -0.0011980500000000 ] - [ -0.0011290000000000, -0.0000739400000000, 0.0012525200000000 ] - [ -0.0000473200000000, -0.0001169900000000, -0.0001188600000000 ] - [ -0.0001434900000000, -0.0003715500000000, -0.0007331600000000 ] - [ -0.0001481600000000, 0.0001552700000000, -0.0006246100000000 ] - [ -0.0047380700000000, 0.0008309400000000, 0.0038050400000000 ] - [ -0.0001124400000000, 0.0008014500000000, 0.0000183300000000 ] - [ -0.0000065900000000, 0.0000786500000000, -0.0001621900000000 ] - [ 0.0000548500000000, 0.0011579700000000, -0.0074028000000000 ] - [ -0.0002399900000000, 0.0011510000000000, 0.0033375700000000 ] - [ 0.0000604000000000, 0.0046863200000000, 0.0006592000000000 ] - [ 0.0000253000000000, 0.0001389700000000, 0.0000316100000000 ] - [ 0.0045982400000000, -0.0080895700000000, -0.0020693000000000 ] - [ 0.0000035500000000, -0.0022781800000000, -0.0021602500000000 ] - [ -0.0004445200000000, 0.0005999300000000, 0.0001577200000000 ] - [ -0.0018675200000000, 0.0076602900000000, -0.0063566000000000 ] - [ -0.0005012300000000, -0.0005772500000000, 0.0002966100000000 ] - [ -0.0002850000000000, -0.0001624700000000, 0.0001749600000000 ] - [ 0.0009558700000000, 0.0000007600000000, 0.0012680900000000 ] - [ 0.0007255200000000, 0.0001084400000000, -0.0002105800000000 ] - [ -0.0004614600000000, 0.0000944200000000, -0.0000743600000000 ] - [ -0.0003396400000000, 0.0002280000000000, 0.0002699200000000 ] - [ 0.0014906400000000, 0.0008044200000000, -0.0001771300000000 ] - [ 0.0003588500000000, -0.0000501800000000, 0.0001535500000000 ] - [ 0.0004462600000000, -0.0002565100000000, -0.0005354500000000 ] - [ 0.0089546000000000, 0.0023904900000000, 0.0059208100000000 ] - [ 0.0002142000000000, 0.0076354000000000, 0.0008795100000000 ] - [ -0.0004290400000000, 0.0002851100000000, -0.0001875900000000 ] - [ -0.0009486100000000, 0.0091699000000000, 0.0027330500000000 ] - [ -0.0000690600000000, 0.0002560600000000, 0.0000070800000000 ] - [ 0.0013901400000000, 0.0000292200000000, -0.0016260800000000 ] - [ 0.0001340900000000, 0.0001383300000000, 0.0005559900000000 ] - [ -0.0026849200000000, 0.0086375500000000, -0.0028241400000000 ] - [ -0.0000891100000000, 0.0005199400000000, -0.0006707200000000 ] - [ 0.0001760100000000, -0.0000709500000000, -0.0002659300000000 ] - [ 0.0005194000000000, -0.0000592300000000, 0.0005165700000000 ] - [ 0.0001005200000000, -0.0005166300000000, -0.0001465400000000 ] - [ 0.0073084400000000, 0.0015315400000000, -0.0029710600000000 ] - [ -0.0001012600000000, -0.0004976200000000, -0.0000909600000000 ] - [ 0.0000908800000000, 0.0001130200000000, -0.0001511500000000 ] - [ 0.0029232900000000, 0.0003454500000000, 0.0086309500000000 ] - [ 0.0009504900000000, 0.0000299600000000, -0.0023039800000000 ] - [ -0.0055863600000000, -0.0020700100000000, -0.0007444700000000 ] - [ -0.0004314800000000, 0.0000975200000000, 0.0002625500000000 ] - [ -0.0369862300000000, 0.0432974800000000, -0.0188963500000000 ] - [ 0.0003824100000000, -0.0000605500000000, 0.0000743900000000 ] - [ -0.0003846100000000, -0.0003309600000000, -0.0001467800000000 ] - [ -0.0001807000000000, -0.0009459400000000, 0.0003673900000000 ] - [ -0.0010518400000000, 0.0016115300000000, 0.0014026900000000 ] - [ -0.0070229600000000, 0.0057485300000000, 0.0031804200000000 ] - [ 0.0028889700000000, -0.0002961600000000, 0.0008216400000000 ] - [ 0.0001309400000000, 0.0001894700000000, -0.0000362300000000 ] - [ -0.0031495300000000, -0.0058539700000000, -0.0014205100000000 ] - [ -0.0002880400000000, 0.0006315400000000, 0.0000965500000000 ] - [ 0.0002786300000000, -0.0001669100000000, 0.0003247500000000 ] - [ 0.0005021800000000, -0.0002316300000000, -0.0009966200000000 ] - [ 0.0001385600000000, -0.0020301400000000, -0.0011628700000000 ] - [ -0.0001809300000000, -0.0037293200000000, 0.0025136100000000 ] - [ -0.0018524300000000, 0.0023595300000000, 0.0001221900000000 ] - [ -0.0002350500000000, 0.0006392300000000, -0.0000104200000000 ] - [ -0.0215259500000000, 0.0343120100000000, 0.0069838800000000 ] - [ -0.0000599200000000, -0.0000807100000000, 0.0005629200000000 ] - [ -0.0005845300000000, 0.0023326200000000, -0.0017608200000000 ] - [ -0.0106422500000000, 0.0087756500000000, -0.0093402000000000 ] - [ -0.0012537600000000, 0.0011780300000000, -0.0000209700000000 ] - [ -0.0000260100000000, -0.0000612900000000, 0.0004319700000000 ] - [ -0.0000606700000000, 0.0005706700000000, 0.0000577300000000 ] - [ -0.0000645900000000, 0.0009031200000000, 0.0012597400000000 ] - [ 0.0001661500000000, -0.0002678800000000, 0.0005321200000000 ] - [ -0.0004928400000000, -0.0004688000000000, -0.0001290400000000 ] - [ 0.0009479600000000, -0.0012269400000000, -0.0001816600000000 ] - [ -0.0000327200000000, -0.0003529700000000, 0.0004483800000000 ] - [ -0.0003100200000000, -0.0016913900000000, 0.0017136600000000 ] - [ -0.0008220400000000, -0.0024163200000000, -0.0021448900000000 ] - [ -0.0098756800000000, -0.0091384500000000, 0.0022131200000000 ] - [ 0.0000859400000000, -0.0000930200000000, -0.0003824800000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0870927600000000, 0.1066397000000000, -0.0125186700000000 ] - [ -0.0001687800000000, 0.0001696700000000, 0.0001983000000000 ] - [ 0.0036267900000000, -0.0016472800000000, -0.0059790400000000 ] - [ 0.0006398700000000, -0.0016707800000000, 0.0012521900000000 ] - [ 0.0017410700000000, 0.0041400500000000, 0.0009999600000000 ] - [ 0.0009344600000000, 0.0000797700000000, -0.0014163800000000 ] - [ 0.0002190600000000, 0.0000984400000000, -0.0000718700000000 ] - [ 0.0003113500000000, 0.0003416200000000, 0.0005369900000000 ] - [ -0.0000368900000000, -0.0001685000000000, 0.0004257000000000 ] - [ 0.0045579900000000, -0.0008327900000000, -0.0040289200000000 ] - [ 0.0002939900000000, -0.0007761900000000, -0.0002112000000000 ] - [ 0.0001789700000000, -0.0000631700000000, -0.0000363900000000 ] - [ 0.0001013100000000, -0.0011437600000000, 0.0076182300000000 ] - [ 0.0004097700000000, -0.0011548100000000, -0.0031297000000000 ] - [ -0.0002454900000000, -0.0046664800000000, -0.0004908800000000 ] - [ -0.0001906300000000, -0.0001214900000000, 0.0001721400000000 ] - [ -0.0041182300000000, 0.0078095500000000, 0.0015667700000000 ] - [ 0.0003671000000000, 0.0019738200000000, 0.0017301400000000 ] - [ 0.0000786400000000, -0.0003057600000000, -0.0005812500000000 ] - [ 0.0014448000000000, -0.0073021500000000, 0.0058327500000000 ] - [ 0.0001374800000000, 0.0002792100000000, 0.0001205300000000 ] - [ -0.0000765500000000, -0.0001363000000000, 0.0002562200000000 ] - [ -0.0005779800000000, 0.0002823300000000, -0.0008330700000000 ] - [ -0.0003655200000000, 0.0001936100000000, 0.0006396800000000 ] - [ 0.0000975600000000, 0.0002041300000000, 0.0005030300000000 ] - [ -0.0000249500000000, 0.0000740200000000, 0.0001620400000000 ] - [ -0.0011165100000000, -0.0010918200000000, 0.0005859600000000 ] - [ 0.0000062300000000, -0.0002464400000000, 0.0002845800000000 ] - [ -0.0000737900000000, 0.0005560900000000, 0.0001161600000000 ] - [ -0.0086563300000000, -0.0021182800000000, -0.0063901400000000 ] - [ -0.0005864800000000, -0.0079082500000000, -0.0012738200000000 ] - [ 0.0000584700000000, -0.0005785000000000, -0.0002403500000000 ] - [ 0.0013452300000000, -0.0089411700000000, -0.0023672300000000 ] - [ 0.0004598300000000, -0.0000129300000000, 0.0004133200000000 ] - [ -0.0017889300000000, -0.0002652900000000, 0.0020429200000000 ] - [ -0.0005180500000000, -0.0003764000000000, -0.0001525500000000 ] - [ 0.0023130500000000, -0.0083933300000000, 0.0024226100000000 ] - [ -0.0003027500000000, -0.0002837600000000, 0.0002619300000000 ] - [ 0.0002165700000000, -0.0001650600000000, -0.0001321300000000 ] - [ -0.0001319700000000, -0.0001816700000000, -0.0009284000000000 ] - [ -0.0004940400000000, 0.0002631200000000, -0.0002582300000000 ] - [ -0.0076312400000000, -0.0017826400000000, 0.0025190800000000 ] - [ 0.0004880400000000, 0.0007453600000000, -0.0003139600000000 ] - [ 0.0003013900000000, 0.0001298500000000, -0.0002562800000000 ] - [ -0.0025228500000000, -0.0006175100000000, -0.0081395800000000 ] - [ -0.0005618800000000, -0.0002965400000000, 0.0027242600000000 ] - [ 0.0052275700000000, 0.0022927900000000, 0.0011444600000000 ] - [ 0.0000418200000000, 0.0001421000000000, 0.0001499300000000 ] - [ 0.0383668800000000, -0.0443218100000000, 0.0198026200000000 ] - [ -0.0003922900000000, 0.0002145200000000, -0.0000834200000000 ] - [ 0.0003948500000000, 0.0001790600000000, 0.0001362500000000 ] - [ 0.0001673300000000, 0.0007979300000000, -0.0003650900000000 ] - [ 0.0010644900000000, -0.0017490700000000, -0.0014182300000000 ] - [ 0.0070000500000000, -0.0058052300000000, -0.0031219700000000 ] - [ -0.0029186100000000, 0.0004568900000000, -0.0008034800000000 ] - [ -0.0001366100000000, -0.0000376500000000, 0.0000353000000000 ] - [ 0.0031099800000000, 0.0070227600000000, 0.0013960300000000 ] - [ 0.0002962600000000, 0.0006394400000000, -0.0001046900000000 ] - [ -0.0002883600000000, -0.0010917300000000, -0.0003184300000000 ] - [ -0.0005091100000000, -0.0010251200000000, 0.0010028600000000 ] - [ -0.0001513300000000, 0.0007768900000000, 0.0011287800000000 ] - [ 0.0001840300000000, 0.0024922400000000, -0.0024762200000000 ] - [ 0.0018518800000000, -0.0011163000000000, -0.0001228600000000 ] - [ 0.0002426800000000, 0.0006165400000000, 0.0000016700000000 ] - [ 0.0199377500000000, -0.0335405300000000, -0.0069201300000000 ] - [ -0.0004427300000000, -0.0003904300000000, -0.0012356100000000 ] - [ 0.0010659700000000, -0.0018431900000000, 0.0010991200000000 ] - [ 0.0110449000000000, -0.0083107300000000, 0.0086424900000000 ] - [ 0.0017474900000000, -0.0016286900000000, 0.0006753400000000 ] - [ 0.0005281700000000, -0.0004221400000000, 0.0002276100000000 ] - [ -0.0004354900000000, -0.0000841100000000, 0.0005772600000000 ] - [ -0.0004358500000000, -0.0004181800000000, -0.0005780000000000 ] - [ 0.0003281300000000, 0.0007380400000000, 0.0001078700000000 ] - [ 0.0009899700000000, 0.0009359200000000, 0.0008005400000000 ] - [ -0.0014276500000000, 0.0007253000000000, 0.0008272000000000 ] - [ -0.0004398500000000, -0.0001234700000000, 0.0002095600000000 ] - [ -0.0001863700000000, 0.0021710200000000, -0.0024057200000000 ] - [ 0.0003313100000000, 0.0028572500000000, 0.0014773500000000 ] - [ 0.0104152600000000, 0.0085228000000000, -0.0028393500000000 ] - [ 0.0003810500000000, -0.0004043800000000, -0.0002845100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0042810100000000, 0.0117226300000000, -0.1123924500000000 ] - [ -0.0000725400000000, -0.0000877600000000, 0.0031118400000000 ] - [ -0.0030537800000000, 0.0011323600000000, 0.0022358000000000 ] - [ 0.0031017100000000, -0.0060875300000000, 0.0022558200000000 ] - [ 0.0045664200000000, 0.0010980000000000, -0.0005477600000000 ] - [ -0.0046527700000000, -0.0013220900000000, 0.0069171800000000 ] - [ 0.0000642000000000, -0.0000342000000000, 0.0007418600000000 ] - [ -0.0002474200000000, -0.0006422200000000, -0.0015829700000000 ] - [ 0.0004946500000000, -0.0005442800000000, 0.0016171400000000 ] - [ -0.0031570300000000, 0.0039039600000000, -0.0049856000000000 ] - [ -0.0000056600000000, -0.0001122700000000, 0.0000825800000000 ] - [ 0.0000533200000000, 0.0000673400000000, 0.0002524700000000 ] - [ -0.0003537600000000, -0.0032832700000000, 0.0055049600000000 ] - [ -0.0004201000000000, 0.0074646700000000, 0.0054915900000000 ] - [ -0.0007067300000000, 0.0005796100000000, -0.0023065900000000 ] - [ 0.0001187400000000, -0.0000643500000000, 0.0013041800000000 ] - [ -0.0138871700000000, -0.0026443300000000, 0.0059925100000000 ] - [ 0.0023217800000000, 0.0023330100000000, 0.0051949200000000 ] - [ 0.0000170300000000, 0.0003324000000000, 0.0019128500000000 ] - [ -0.0005736500000000, -0.0033987600000000, -0.0064144000000000 ] - [ -0.0001288600000000, 0.0002122000000000, -0.0016991000000000 ] - [ -0.0002439700000000, -0.0002830900000000, 0.0011647400000000 ] - [ 0.0007761500000000, 0.0001736400000000, 0.0005365800000000 ] - [ -0.0001525100000000, -0.0003439900000000, 0.0008064600000000 ] - [ 0.0000532000000000, 0.0000958800000000, 0.0006248300000000 ] - [ -0.0002931000000000, 0.0005619200000000, 0.0007355500000000 ] - [ 0.0003286200000000, -0.0004311400000000, -0.0016110000000000 ] - [ 0.0002564500000000, -0.0002735300000000, 0.0011842400000000 ] - [ -0.0004356700000000, -0.0001379000000000, 0.0013805000000000 ] - [ 0.0060799200000000, 0.0063064600000000, -0.0042893400000000 ] - [ 0.0007972200000000, 0.0020498600000000, 0.0010425800000000 ] - [ -0.0001735300000000, -0.0004914800000000, 0.0002623600000000 ] - [ -0.0000888800000000, -0.0016069100000000, -0.0042890000000000 ] - [ 0.0003692000000000, 0.0004385400000000, 0.0019257400000000 ] - [ -0.0009383900000000, -0.0002539000000000, 0.0009951200000000 ] - [ 0.0000844100000000, 0.0003790000000000, 0.0008020800000000 ] - [ 0.0017727300000000, -0.0036692600000000, 0.0023574300000000 ] - [ -0.0005072900000000, 0.0005996100000000, 0.0001635900000000 ] - [ 0.0001419500000000, -0.0000181000000000, 0.0007798400000000 ] - [ 0.0003781600000000, 0.0004158700000000, -0.0019862600000000 ] - [ 0.0003923800000000, 0.0003292300000000, 0.0016328800000000 ] - [ -0.0038409600000000, -0.0041890800000000, -0.0044581100000000 ] - [ -0.0001937900000000, 0.0001513400000000, -0.0000605800000000 ] - [ 0.0004912700000000, 0.0001788400000000, 0.0007149500000000 ] - [ 0.0028236600000000, 0.0061620900000000, 0.0075886700000000 ] - [ -0.0014347400000000, -0.0066830700000000, 0.0071321800000000 ] - [ 0.0010296000000000, -0.0007594700000000, -0.0058234700000000 ] - [ -0.0002757100000000, 0.0002285000000000, 0.0017323600000000 ] - [ 0.0141078200000000, -0.0131759100000000, 0.0172997600000000 ] - [ 0.0004456900000000, -0.0009102200000000, -0.0042374000000000 ] - [ 0.0004604500000000, -0.0002757100000000, -0.0008713800000000 ] - [ -0.0003476900000000, 0.0005199000000000, 0.0007568700000000 ] - [ -0.0008929400000000, -0.0011181900000000, -0.0035713400000000 ] - [ -0.0130223900000000, 0.0035855000000000, 0.0245497100000000 ] - [ 0.0017072000000000, 0.0000621700000000, 0.0008657000000000 ] - [ -0.0000697400000000, 0.0003880700000000, -0.0009845000000000 ] - [ -0.0008623900000000, 0.0001237600000000, 0.0015754400000000 ] - [ -0.0001725000000000, 0.0012847100000000, -0.0015172500000000 ] - [ 0.0006388000000000, -0.0005426700000000, -0.0008316500000000 ] - [ -0.0028786800000000, -0.0018681800000000, 0.0009326400000000 ] - [ -0.0009577500000000, -0.0007227200000000, -0.0019110800000000 ] - [ 0.0012439600000000, 0.0020946100000000, 0.0019809500000000 ] - [ 0.0014090600000000, 0.0008216700000000, 0.0020587200000000 ] - [ 0.0000139700000000, 0.0006520900000000, -0.0015770400000000 ] - [ -0.0043668200000000, 0.0046723400000000, 0.0153380800000000 ] - [ -0.0004443400000000, 0.0009716000000000, -0.0047188100000000 ] - [ 0.0000750400000000, 0.0011455100000000, -0.0024802900000000 ] - [ 0.0152781800000000, -0.0070104300000000, 0.0310882700000000 ] - [ -0.0005249600000000, -0.0000193000000000, 0.0022379800000000 ] - [ 0.0003117300000000, -0.0002729000000000, -0.0010943500000000 ] - [ -0.0009392700000000, -0.0000080200000000, -0.0002800300000000 ] - [ 0.0025108500000000, 0.0010412500000000, 0.0011606200000000 ] - [ -0.0002464500000000, 0.0006594900000000, -0.0006898500000000 ] - [ 0.0009098300000000, -0.0006194100000000, 0.0011689600000000 ] - [ -0.0018993300000000, -0.0003553000000000, 0.0008271000000000 ] - [ -0.0000895000000000, -0.0003626700000000, -0.0004474600000000 ] - [ 0.0002471900000000, 0.0003101100000000, -0.0021805000000000 ] - [ -0.0009399200000000, -0.0019208600000000, 0.0016156200000000 ] - [ 0.0030371300000000, 0.0028130600000000, 0.0024297700000000 ] - [ -0.0001359400000000, -0.0015183700000000, -0.0022249900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0046295900000000, -0.0120055100000000, 0.1147251500000000 ] - [ 0.0002416600000000, 0.0001158700000000, -0.0029078300000000 ] - [ 0.0028996700000000, -0.0011475900000000, -0.0020745400000000 ] - [ -0.0032821000000000, 0.0061303000000000, -0.0020526600000000 ] - [ -0.0046920400000000, -0.0010883100000000, 0.0003247700000000 ] - [ 0.0045090500000000, 0.0013569500000000, -0.0071593000000000 ] - [ 0.0001064800000000, 0.0000208500000000, -0.0009391100000000 ] - [ 0.0004162800000000, 0.0006323600000000, 0.0013959100000000 ] - [ -0.0006609200000000, 0.0005145000000000, -0.0018239500000000 ] - [ 0.0029487500000000, -0.0039324100000000, 0.0048268400000000 ] - [ 0.0001804600000000, 0.0001271800000000, -0.0002788900000000 ] - [ 0.0001149400000000, -0.0000552900000000, -0.0004531300000000 ] - [ 0.0005442900000000, 0.0031916000000000, -0.0052918800000000 ] - [ 0.0005910600000000, -0.0075552100000000, -0.0053008500000000 ] - [ 0.0005517200000000, -0.0005679300000000, 0.0024982200000000 ] - [ -0.0002850700000000, 0.0000841800000000, -0.0011097800000000 ] - [ 0.0140157000000000, 0.0022892400000000, -0.0063749100000000 ] - [ -0.0019776700000000, -0.0026544200000000, -0.0056636900000000 ] - [ -0.0003820600000000, -0.0000258700000000, -0.0023453800000000 ] - [ 0.0001790700000000, 0.0036695900000000, 0.0060159800000000 ] - [ -0.0002331500000000, -0.0005151700000000, 0.0021252300000000 ] - [ -0.0001245400000000, -0.0000134000000000, -0.0007367600000000 ] - [ -0.0004110900000000, 0.0001200500000000, -0.0001151700000000 ] - [ 0.0005145000000000, 0.0006455500000000, -0.0003749400000000 ] - [ -0.0004229100000000, 0.0001971800000000, -0.0001970300000000 ] - [ -0.0000730900000000, -0.0002567700000000, -0.0003031800000000 ] - [ 0.0000205200000000, 0.0001326500000000, 0.0020406500000000 ] - [ 0.0001120500000000, -0.0000168200000000, -0.0007552600000000 ] - [ 0.0008087300000000, 0.0004311600000000, -0.0018062000000000 ] - [ -0.0057421900000000, -0.0060465000000000, 0.0038967100000000 ] - [ -0.0011704500000000, -0.0023587700000000, -0.0014727300000000 ] - [ -0.0001954500000000, 0.0002067400000000, -0.0006806000000000 ] - [ 0.0004897300000000, 0.0018756300000000, 0.0046920400000000 ] - [ 0.0000178900000000, -0.0002071200000000, -0.0015172000000000 ] - [ 0.0005592400000000, 0.0000060500000000, -0.0005954200000000 ] - [ -0.0004694200000000, -0.0006251000000000, -0.0003963700000000 ] - [ -0.0021850500000000, 0.0039709700000000, -0.0027909600000000 ] - [ 0.0001149800000000, -0.0003670300000000, -0.0005671100000000 ] - [ 0.0002443300000000, -0.0002282200000000, -0.0011826200000000 ] - [ 0.0000045900000000, -0.0006562400000000, 0.0015886100000000 ] - [ -0.0007815300000000, -0.0005706600000000, -0.0020383000000000 ] - [ 0.0034417600000000, 0.0039526800000000, 0.0040839500000000 ] - [ 0.0005753900000000, 0.0001063500000000, -0.0003448000000000 ] - [ -0.0001033800000000, 0.0000555000000000, -0.0011205300000000 ] - [ -0.0023964700000000, -0.0062625900000000, -0.0070916000000000 ] - [ 0.0018485900000000, 0.0065026300000000, -0.0067499100000000 ] - [ -0.0013731100000000, 0.0010170500000000, 0.0062334600000000 ] - [ -0.0001176100000000, 0.0000131600000000, -0.0013261600000000 ] - [ -0.0139194100000000, 0.0130440100000000, -0.0173022900000000 ] - [ -0.0004624900000000, 0.0010760700000000, 0.0042589000000000 ] - [ -0.0004516000000000, 0.0001245500000000, 0.0008614300000000 ] - [ 0.0003553400000000, -0.0006620800000000, -0.0007533600000000 ] - [ 0.0008679900000000, 0.0009794900000000, 0.0035575900000000 ] - [ 0.0139982200000000, -0.0039543000000000, -0.0257305000000000 ] - [ -0.0017454900000000, 0.0000895200000000, -0.0008682900000000 ] - [ 0.0000737500000000, -0.0002386100000000, 0.0009886600000000 ] - [ 0.0008948300000000, 0.0011275800000000, -0.0015724800000000 ] - [ 0.0001671300000000, -0.0000417300000000, 0.0015027400000000 ] - [ -0.0006365000000000, -0.0007196400000000, 0.0008233800000000 ] - [ 0.0028698800000000, 0.0006067400000000, -0.0009187400000000 ] - [ 0.0009509800000000, -0.0005408200000000, 0.0018911500000000 ] - [ -0.0012597600000000, -0.0033425400000000, -0.0019737600000000 ] - [ -0.0013963000000000, 0.0004201400000000, -0.0020646800000000 ] - [ 0.0000009500000000, 0.0006050600000000, 0.0015746300000000 ] - [ 0.0037327200000000, -0.0048849200000000, -0.0159015900000000 ] - [ -0.0000639700000000, -0.0014662500000000, 0.0040696600000000 ] - [ 0.0004017300000000, -0.0006535800000000, 0.0018481800000000 ] - [ -0.0157607000000000, 0.0079949800000000, -0.0329231600000000 ] - [ 0.0010277000000000, -0.0004649400000000, -0.0015718700000000 ] - [ 0.0001908500000000, -0.0002188300000000, 0.0017541400000000 ] - [ 0.0004636000000000, 0.0005016100000000, 0.0009204100000000 ] - [ -0.0030044600000000, -0.0005558300000000, -0.0004752200000000 ] - [ 0.0007351300000000, -0.0001718700000000, 0.0013388200000000 ] - [ -0.0004036800000000, 0.0011011900000000, -0.0005028000000000 ] - [ 0.0014481100000000, -0.0001295500000000, -0.0001738300000000 ] - [ -0.0003759300000000, -0.0001220100000000, 0.0011003600000000 ] - [ -0.0007295000000000, 0.0001932000000000, 0.0015267600000000 ] - [ 0.0004571500000000, 0.0024304600000000, -0.0022954400000000 ] - [ -0.0026249900000000, -0.0033647000000000, -0.0030668700000000 ] - [ 0.0005970100000000, 0.0010285600000000, 0.0015692800000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0121846700000000, 0.0044199400000000, -0.0140236100000000 ] - [ 0.0010325500000000, -0.0001593500000000, 0.0022453400000000 ] - [ -0.0070358300000000, -0.0016670800000000, 0.0004743400000000 ] - [ -0.0018882500000000, -0.0002666100000000, -0.0001047500000000 ] - [ 0.0022010900000000, 0.0003385100000000, -0.0000455700000000 ] - [ 0.0008919300000000, 0.0001186500000000, -0.0001600900000000 ] - [ 0.0005197400000000, -0.0007733600000000, -0.0006870300000000 ] - [ 0.0004718700000000, -0.0005585700000000, 0.0002376900000000 ] - [ 0.0013809400000000, -0.0002944800000000, 0.0001426800000000 ] - [ 0.0015864800000000, -0.0001750500000000, -0.0002163200000000 ] - [ 0.0010775800000000, 0.0013119800000000, -0.0002551800000000 ] - [ 0.0002093700000000, 0.0001774800000000, -0.0001700700000000 ] - [ 0.0091096800000000, -0.0089335600000000, 0.0060871400000000 ] - [ 0.0005786200000000, -0.0002792500000000, -0.0005248600000000 ] - [ -0.0045984600000000, -0.0003738500000000, -0.0008778400000000 ] - [ -0.0017239900000000, 0.0002475700000000, 0.0000866800000000 ] - [ -0.1116190500000000, -0.0327515400000000, -0.0383351300000000 ] - [ -0.0016798300000000, -0.0004304500000000, -0.0002783400000000 ] - [ 0.0011343400000000, 0.0023239800000000, 0.0010996200000000 ] - [ 0.0011379000000000, 0.0008050800000000, -0.0024392700000000 ] - [ 0.0051958300000000, -0.0020858700000000, 0.0026138200000000 ] - [ 0.0029127200000000, -0.0005614400000000, -0.0023656300000000 ] - [ 0.0013843800000000, -0.0002615200000000, 0.0003643300000000 ] - [ 0.0009708300000000, -0.0000149000000000, 0.0002414900000000 ] - [ 0.0059140100000000, 0.0016388100000000, -0.0012748800000000 ] - [ 0.0009601800000000, 0.0002879500000000, 0.0005866100000000 ] - [ 0.0013661600000000, 0.0002097900000000, 0.0003178600000000 ] - [ 0.0009766200000000, 0.0000597000000000, 0.0001583100000000 ] - [ -0.0070466100000000, 0.0002664200000000, -0.0000874600000000 ] - [ -0.0070497100000000, 0.0007937600000000, -0.0003444600000000 ] - [ 0.0019995500000000, 0.0000935300000000, 0.0013635600000000 ] - [ 0.0000281100000000, -0.0000384300000000, -0.0004997500000000 ] - [ 0.0018536300000000, -0.0010744700000000, -0.0011660600000000 ] - [ 0.0006379600000000, -0.0001391600000000, 0.0007517400000000 ] - [ -0.0051135100000000, 0.0107512400000000, -0.0021100200000000 ] - [ -0.0016107600000000, 0.0005467300000000, 0.0000819300000000 ] - [ 0.0016221300000000, -0.0001059900000000, 0.0001184100000000 ] - [ 0.0005460200000000, 0.0001944300000000, -0.0002270700000000 ] - [ 0.0011822800000000, 0.0024730800000000, -0.0017595500000000 ] - [ 0.0026480900000000, 0.0045221700000000, 0.0048478800000000 ] - [ 0.0011494400000000, 0.0000950700000000, 0.0000703700000000 ] - [ 0.0012759300000000, 0.0000487900000000, -0.0003072100000000 ] - [ 0.0092667800000000, -0.0077686200000000, -0.0017726400000000 ] - [ 0.0005079600000000, -0.0003331600000000, 0.0001093800000000 ] - [ 0.0054184400000000, 0.0031134700000000, 0.0018628700000000 ] - [ 0.0005969200000000, -0.0000802900000000, 0.0000996100000000 ] - [ -0.0017155100000000, -0.0095653200000000, 0.0120541600000000 ] - [ -0.0036910200000000, -0.0021068300000000, -0.0024344800000000 ] - [ -0.0018144700000000, -0.0012167500000000, 0.0000819300000000 ] - [ -0.0006799800000000, 0.0002843200000000, -0.0001160500000000 ] - [ 0.0016245000000000, -0.0014234500000000, 0.0011720800000000 ] - [ 0.0008865800000000, -0.0006238300000000, -0.0004996300000000 ] - [ -0.0025617100000000, 0.0008997600000000, -0.0002631800000000 ] - [ -0.0015974000000000, -0.0002175800000000, 0.0013893700000000 ] - [ 0.0021553500000000, 0.0015352700000000, -0.0004502100000000 ] - [ 0.0007612800000000, 0.0006596000000000, 0.0005440400000000 ] - [ -0.0024058600000000, 0.0003284700000000, -0.0003690400000000 ] - [ -0.0007847500000000, 0.0002835500000000, -0.0001366900000000 ] - [ 0.0001609200000000, -0.0009766700000000, 0.0056263000000000 ] - [ 0.0015777900000000, -0.0002984400000000, -0.0036978100000000 ] - [ -0.0013778000000000, -0.0007325300000000, -0.0004897900000000 ] - [ -0.0005582600000000, -0.0003877200000000, 0.0005735900000000 ] - [ 0.0490305400000000, 0.0214104100000000, 0.0162867500000000 ] - [ 0.0008971800000000, 0.0004713100000000, 0.0028019000000000 ] - [ 0.0094750400000000, 0.0060230400000000, -0.0002170100000000 ] - [ -0.0002530700000000, 0.0001188300000000, -0.0008116700000000 ] - [ 0.0151717600000000, 0.0102787200000000, 0.0133427800000000 ] - [ 0.0022266200000000, 0.0005593000000000, 0.0010155500000000 ] - [ -0.0020434500000000, 0.0011330600000000, -0.0002309800000000 ] - [ -0.0004835800000000, -0.0000566300000000, 0.0005520400000000 ] - [ -0.0039013500000000, 0.0011070500000000, 0.0008773400000000 ] - [ -0.0018906600000000, 0.0005971100000000, 0.0000672200000000 ] - [ -0.0012676400000000, -0.0005127400000000, 0.0004182700000000 ] - [ -0.0005531300000000, -0.0002021500000000, 0.0000013400000000 ] - [ -0.0047623000000000, -0.0013781700000000, 0.0004925000000000 ] - [ -0.0012575800000000, -0.0002668600000000, 0.0005312800000000 ] - [ 0.0011322200000000, 0.0002381400000000, -0.0018715400000000 ] - [ 0.0003865700000000, 0.0003038400000000, 0.0014591400000000 ] - [ 0.0135496600000000, -0.0017897700000000, -0.0009657000000000 ] - [ 0.0019988100000000, -0.0001874900000000, -0.0006626400000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0117896500000000, -0.0043040900000000, 0.0138780800000000 ] - [ -0.0008760400000000, 0.0002016600000000, -0.0020572100000000 ] - [ 0.0068846800000000, 0.0016404600000000, -0.0002774300000000 ] - [ 0.0017207900000000, 0.0002605300000000, 0.0003011100000000 ] - [ -0.0023681100000000, -0.0002985200000000, -0.0001477400000000 ] - [ -0.0010618300000000, -0.0000931600000000, -0.0000373800000000 ] - [ -0.0003463000000000, 0.0007576400000000, 0.0004961900000000 ] - [ -0.0002944600000000, 0.0005340800000000, -0.0004290000000000 ] - [ -0.0015646800000000, 0.0002649500000000, -0.0003390000000000 ] - [ -0.0017616400000000, 0.0001451500000000, 0.0000051300000000 ] - [ -0.0008807900000000, -0.0012896200000000, 0.0000523600000000 ] - [ -0.0000303700000000, -0.0001729000000000, -0.0000275100000000 ] - [ -0.0087951500000000, 0.0086842800000000, -0.0057373400000000 ] - [ -0.0004130600000000, 0.0002510000000000, 0.0007241600000000 ] - [ 0.0044377100000000, 0.0004186800000000, 0.0010874600000000 ] - [ 0.0015656100000000, -0.0002388400000000, 0.0001082800000000 ] - [ 0.1140963400000000, 0.0335333600000000, 0.0389011700000000 ] - [ 0.0020457500000000, 0.0001241600000000, -0.0001556300000000 ] - [ -0.0015048300000000, -0.0020472600000000, -0.0015446000000000 ] - [ -0.0015009800000000, -0.0005067000000000, 0.0020246500000000 ] - [ -0.0055939100000000, 0.0018078900000000, -0.0022184700000000 ] - [ -0.0032903300000000, 0.0002673100000000, 0.0028104700000000 ] - [ -0.0010218900000000, 0.0005491200000000, 0.0000525200000000 ] - [ -0.0006128800000000, 0.0003154500000000, 0.0001864500000000 ] - [ -0.0063315800000000, -0.0013535400000000, 0.0017255300000000 ] - [ -0.0013224400000000, 0.0000155700000000, -0.0001537500000000 ] - [ -0.0010192100000000, -0.0005170700000000, 0.0001125600000000 ] - [ -0.0006204100000000, -0.0003565600000000, 0.0002734500000000 ] - [ 0.0074213700000000, 0.0000458900000000, -0.0003756500000000 ] - [ 0.0074104700000000, -0.0004872800000000, -0.0000346900000000 ] - [ -0.0023703000000000, -0.0003797400000000, -0.0018053500000000 ] - [ -0.0003936400000000, -0.0002553900000000, 0.0000730100000000 ] - [ -0.0014885400000000, 0.0013100000000000, 0.0015774900000000 ] - [ -0.0002521900000000, 0.0003764500000000, -0.0003410100000000 ] - [ 0.0047955000000000, -0.0110267300000000, 0.0024952500000000 ] - [ 0.0012281900000000, -0.0007861900000000, 0.0003203500000000 ] - [ -0.0020245100000000, 0.0003355800000000, -0.0005239300000000 ] - [ -0.0009458800000000, 0.0000366800000000, -0.0001786900000000 ] - [ -0.0007925100000000, -0.0027259600000000, 0.0013689100000000 ] - [ -0.0022487500000000, -0.0048040700000000, -0.0052874600000000 ] - [ -0.0015475100000000, -0.0003363600000000, -0.0004713900000000 ] - [ -0.0016661200000000, -0.0002810300000000, -0.0000941800000000 ] - [ -0.0089827200000000, 0.0081121900000000, 0.0013841400000000 ] - [ -0.0001161000000000, 0.0005784800000000, -0.0005116800000000 ] - [ -0.0050527700000000, -0.0033043900000000, -0.0014331800000000 ] - [ -0.0002058500000000, -0.0001584900000000, 0.0003029200000000 ] - [ 0.0013585200000000, 0.0098871800000000, -0.0117667000000000 ] - [ 0.0033124200000000, 0.0023529500000000, 0.0028409700000000 ] - [ 0.0018183900000000, 0.0013833300000000, -0.0000588400000000 ] - [ 0.0006745200000000, -0.0001376600000000, 0.0001229100000000 ] - [ -0.0016191900000000, 0.0012836200000000, -0.0011724600000000 ] - [ -0.0008962500000000, 0.0004729600000000, 0.0004829600000000 ] - [ 0.0025907900000000, -0.0010442300000000, 0.0002433000000000 ] - [ 0.0016059400000000, 0.0000818500000000, -0.0013683400000000 ] - [ -0.0021995000000000, -0.0013808300000000, 0.0004521000000000 ] - [ -0.0007768100000000, -0.0005140700000000, -0.0005407900000000 ] - [ 0.0024437700000000, 0.0009087300000000, 0.0003649900000000 ] - [ 0.0007962000000000, 0.0009756900000000, 0.0001432500000000 ] - [ -0.0004540400000000, -0.0002709200000000, -0.0053776800000000 ] - [ -0.0015996600000000, -0.0009459700000000, 0.0036925800000000 ] - [ 0.0013773400000000, -0.0005295300000000, 0.0004771700000000 ] - [ 0.0005687100000000, -0.0008786000000000, -0.0005542900000000 ] - [ -0.0509640300000000, -0.0212771200000000, -0.0173397800000000 ] - [ -0.0008900700000000, 0.0007800200000000, -0.0028167200000000 ] - [ -0.0100265500000000, -0.0063678500000000, -0.0005028000000000 ] - [ -0.0002536500000000, -0.0006032700000000, 0.0001515300000000 ] - [ -0.0147913300000000, -0.0097333600000000, -0.0138207000000000 ] - [ -0.0017452900000000, -0.0000745700000000, -0.0016538100000000 ] - [ 0.0025527700000000, -0.0016294500000000, 0.0008931000000000 ] - [ 0.0009897600000000, -0.0004325400000000, 0.0001027300000000 ] - [ 0.0034330900000000, -0.0006274200000000, -0.0002442000000000 ] - [ 0.0014055700000000, -0.0001032600000000, 0.0006112800000000 ] - [ 0.0017718600000000, 0.0009977200000000, 0.0002272200000000 ] - [ 0.0010533100000000, 0.0006753300000000, 0.0006615000000000 ] - [ 0.0042642500000000, 0.0008902000000000, 0.0001596100000000 ] - [ 0.0007845000000000, -0.0002020500000000, 0.0001223600000000 ] - [ -0.0016308700000000, 0.0002523000000000, 0.0012142800000000 ] - [ -0.0008743300000000, 0.0001836200000000, -0.0021369500000000 ] - [ -0.0130541000000000, 0.0010849000000000, 0.0003145400000000 ] - [ -0.0015445100000000, -0.0003003800000000, -0.0000036900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0021445200000000, -0.0079657800000000, -0.0023338900000000 ] - [ 0.0018627100000000, -0.0021189900000000, 0.0025955700000000 ] - [ -0.0044973800000000, 0.0075055400000000, 0.0036588400000000 ] - [ -0.0004283100000000, 0.0004385800000000, -0.0000824300000000 ] - [ -0.0000614100000000, -0.0004223900000000, -0.0004574400000000 ] - [ 0.0000173100000000, 0.0000017700000000, 0.0000373000000000 ] - [ 0.0000822700000000, -0.0001516600000000, -0.0000737600000000 ] - [ -0.0002043000000000, -0.0000587800000000, -0.0005978700000000 ] - [ 0.0001515300000000, -0.0000652000000000, -0.0001536700000000 ] - [ -0.0000281900000000, 0.0000613600000000, 0.0003060900000000 ] - [ 0.0002474100000000, 0.0009555900000000, 0.0001843800000000 ] - [ 0.0000563700000000, 0.0001046100000000, 0.0000327200000000 ] - [ -0.0075427000000000, 0.0022531200000000, -0.0060513000000000 ] - [ -0.0000290100000000, -0.0004216900000000, 0.0003835000000000 ] - [ 0.0013414600000000, 0.0077791400000000, 0.0022876300000000 ] - [ 0.0000318700000000, 0.0004434500000000, -0.0002459500000000 ] - [ -0.0334284800000000, -0.1336972400000000, -0.0346798900000000 ] - [ -0.0000959800000000, -0.0003482500000000, -0.0003168800000000 ] - [ 0.0004760500000000, 0.0034119900000000, 0.0018285700000000 ] - [ 0.0020171300000000, 0.0034269500000000, -0.0065173100000000 ] - [ 0.0017634800000000, -0.0020457600000000, 0.0010929100000000 ] - [ 0.0002396000000000, -0.0001130100000000, -0.0001880200000000 ] - [ 0.0005863700000000, 0.0000325600000000, 0.0004530400000000 ] - [ 0.0003465400000000, 0.0001346400000000, 0.0003283600000000 ] - [ 0.0013133100000000, 0.0002341100000000, -0.0007729100000000 ] - [ -0.0000469400000000, 0.0001457800000000, 0.0003235400000000 ] - [ 0.0005447100000000, 0.0001629100000000, 0.0000323500000000 ] - [ 0.0003937400000000, -0.0000729500000000, 0.0002262100000000 ] - [ -0.0004533900000000, -0.0020673800000000, -0.0036460500000000 ] - [ 0.0000778500000000, -0.0020604000000000, 0.0074758200000000 ] - [ -0.0004004100000000, 0.0111750600000000, -0.0006855700000000 ] - [ -0.0002902100000000, 0.0002637600000000, 0.0000517100000000 ] - [ -0.0045134400000000, 0.0022975100000000, 0.0027879800000000 ] - [ -0.0003020800000000, 0.0002229900000000, -0.0000196900000000 ] - [ 0.0070190700000000, 0.0114853400000000, -0.0068904600000000 ] - [ 0.0000517000000000, 0.0001319900000000, 0.0005088300000000 ] - [ -0.0003284500000000, 0.0009511700000000, -0.0004415100000000 ] - [ -0.0001257800000000, 0.0001311800000000, -0.0001290900000000 ] - [ 0.0006946800000000, -0.0001640600000000, -0.0005422800000000 ] - [ 0.0023715700000000, 0.0012437800000000, 0.0018905800000000 ] - [ 0.0002458000000000, -0.0001397100000000, -0.0001189100000000 ] - [ 0.0004773800000000, -0.0002709100000000, -0.0005626600000000 ] - [ -0.0039074500000000, -0.0008882100000000, -0.0000029900000000 ] - [ 0.0001510800000000, -0.0000049300000000, 0.0000573300000000 ] - [ 0.0076845800000000, 0.0004644000000000, 0.0028841600000000 ] - [ 0.0004721000000000, -0.0002248100000000, 0.0001324000000000 ] - [ -0.0086559800000000, 0.0031871000000000, -0.0107904600000000 ] - [ -0.0023928300000000, -0.0002253700000000, 0.0026678700000000 ] - [ 0.0024913800000000, 0.0014614000000000, 0.0003018300000000 ] - [ 0.0001896500000000, 0.0000840200000000, -0.0001664400000000 ] - [ -0.0002770400000000, -0.0022968000000000, 0.0005881500000000 ] - [ -0.0003802800000000, -0.0008183100000000, -0.0002623400000000 ] - [ -0.0016320200000000, 0.0003900400000000, 0.0009164300000000 ] - [ -0.0003269000000000, 0.0005579400000000, -0.0004467000000000 ] - [ 0.0023542400000000, 0.0005857300000000, 0.0000184700000000 ] - [ 0.0004936500000000, 0.0000808500000000, 0.0000350800000000 ] - [ -0.0032723900000000, -0.0016934200000000, -0.0001490400000000 ] - [ -0.0004441900000000, 0.0004936000000000, -0.0001909600000000 ] - [ 0.0005119100000000, 0.0048202300000000, 0.0033438300000000 ] - [ 0.0011681900000000, 0.0002247200000000, -0.0014138200000000 ] - [ -0.0001049000000000, -0.0013920300000000, -0.0004586100000000 ] - [ 0.0004460600000000, -0.0009659900000000, 0.0004756700000000 ] - [ 0.0215858800000000, 0.0178956700000000, 0.0110729000000000 ] - [ -0.0003873100000000, 0.0007637000000000, -0.0002002400000000 ] - [ 0.0063424000000000, 0.0216114300000000, -0.0024085600000000 ] - [ 0.0000291000000000, 0.0002764200000000, -0.0003662200000000 ] - [ 0.0111110000000000, 0.0257169500000000, 0.0236557900000000 ] - [ 0.0001525800000000, 0.0022776800000000, 0.0011850200000000 ] - [ 0.0001126300000000, 0.0003196700000000, 0.0003267100000000 ] - [ 0.0001604600000000, -0.0001839200000000, 0.0002972900000000 ] - [ -0.0007331100000000, 0.0006040700000000, -0.0001023900000000 ] - [ -0.0004778100000000, 0.0004480100000000, 0.0004845000000000 ] - [ -0.0000597900000000, 0.0000339500000000, 0.0006412200000000 ] - [ 0.0000996400000000, 0.0001129600000000, 0.0001009500000000 ] - [ -0.0009322700000000, -0.0002990000000000, 0.0005932600000000 ] - [ -0.0003404600000000, -0.0002710800000000, 0.0003258900000000 ] - [ 0.0000012300000000, -0.0002305400000000, 0.0017978700000000 ] - [ -0.0005015000000000, -0.0017704900000000, -0.0028457700000000 ] - [ -0.0029769200000000, 0.0257903400000000, 0.0070660200000000 ] - [ 0.0004674400000000, 0.0002533300000000, -0.0001425000000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0020689000000000, 0.0079282800000000, 0.0026037000000000 ] - [ -0.0016843600000000, 0.0021328300000000, -0.0023874000000000 ] - [ 0.0043340000000000, -0.0074659600000000, -0.0034097900000000 ] - [ 0.0002631200000000, -0.0004625900000000, 0.0002795900000000 ] - [ -0.0001164500000000, 0.0004367500000000, 0.0002633800000000 ] - [ -0.0001916300000000, 0.0000273100000000, -0.0002344700000000 ] - [ 0.0000887200000000, 0.0001322500000000, -0.0001229700000000 ] - [ 0.0003802300000000, 0.0000330400000000, 0.0003993600000000 ] - [ -0.0003262000000000, 0.0000463500000000, -0.0000473100000000 ] - [ -0.0001464400000000, -0.0000866200000000, -0.0005054700000000 ] - [ -0.0000746100000000, -0.0009346300000000, -0.0003864300000000 ] - [ 0.0001071400000000, -0.0000815500000000, -0.0002254800000000 ] - [ 0.0078257800000000, -0.0022549500000000, 0.0063028700000000 ] - [ 0.0001964500000000, 0.0004011900000000, -0.0001844100000000 ] - [ -0.0015434900000000, -0.0077722700000000, -0.0021241000000000 ] - [ -0.0002005500000000, -0.0004197200000000, 0.0004575100000000 ] - [ 0.0328448400000000, 0.1336727500000000, 0.0349547300000000 ] - [ 0.0004615600000000, 0.0000501500000000, -0.0001154400000000 ] - [ -0.0008411400000000, -0.0031392900000000, -0.0022517700000000 ] - [ -0.0023554500000000, -0.0031223900000000, 0.0060171800000000 ] - [ -0.0021259300000000, 0.0017579800000000, -0.0006692100000000 ] - [ -0.0005872400000000, -0.0001921000000000, 0.0006099900000000 ] - [ -0.0002218200000000, 0.0002603000000000, -0.0000207000000000 ] - [ 0.0000124900000000, 0.0001676500000000, 0.0001014700000000 ] - [ -0.0016704800000000, 0.0000726700000000, 0.0012017000000000 ] - [ -0.0003175600000000, 0.0001492900000000, 0.0000997100000000 ] - [ -0.0001812000000000, -0.0004558200000000, 0.0003856100000000 ] - [ -0.0000253600000000, -0.0002173300000000, 0.0002033000000000 ] - [ 0.0008298000000000, 0.0024042400000000, 0.0032221900000000 ] - [ 0.0002901400000000, 0.0024143500000000, -0.0078693900000000 ] - [ 0.0000730700000000, -0.0115022100000000, 0.0003092400000000 ] - [ -0.0000782200000000, -0.0005574500000000, -0.0004856900000000 ] - [ 0.0049545000000000, -0.0020557100000000, -0.0024254600000000 ] - [ 0.0006928100000000, 0.0000183800000000, 0.0004307700000000 ] - [ -0.0075959200000000, -0.0119501600000000, 0.0073697100000000 ] - [ -0.0004398800000000, -0.0003677700000000, -0.0001114800000000 ] - [ -0.0000613300000000, -0.0006988100000000, 0.0000443100000000 ] - [ -0.0002607500000000, 0.0001050800000000, -0.0002763500000000 ] - [ -0.0003075000000000, -0.0000663700000000, 0.0001424200000000 ] - [ -0.0019814900000000, -0.0014682600000000, -0.0022749100000000 ] - [ -0.0006402800000000, -0.0001147300000000, -0.0002923000000000 ] - [ -0.0008689800000000, 0.0000253300000000, 0.0001570800000000 ] - [ 0.0042927900000000, 0.0010977500000000, -0.0004024500000000 ] - [ 0.0002404700000000, 0.0002448300000000, -0.0004615600000000 ] - [ -0.0072652100000000, -0.0007184300000000, -0.0024540900000000 ] - [ -0.0000857200000000, -0.0000252500000000, 0.0002730800000000 ] - [ 0.0081856300000000, -0.0029606500000000, 0.0110394800000000 ] - [ 0.0020016000000000, 0.0004531400000000, -0.0022638200000000 ] - [ -0.0024969500000000, -0.0013134300000000, -0.0002927700000000 ] - [ -0.0001865800000000, 0.0000634800000000, 0.0001676900000000 ] - [ 0.0002917000000000, 0.0021620000000000, -0.0006127300000000 ] - [ 0.0003663400000000, 0.0006696200000000, 0.0002617700000000 ] - [ 0.0016382100000000, -0.0005330100000000, -0.0009209800000000 ] - [ 0.0003385300000000, -0.0007000200000000, 0.0004453900000000 ] - [ -0.0023518900000000, -0.0003999100000000, -0.0000114500000000 ] - [ -0.0004861500000000, 0.0000717100000000, -0.0000387100000000 ] - [ 0.0032455100000000, 0.0029708600000000, 0.0001297700000000 ] - [ 0.0004410400000000, 0.0007807000000000, 0.0001863800000000 ] - [ -0.0005157400000000, -0.0060898000000000, -0.0033342300000000 ] - [ -0.0011813100000000, -0.0014838600000000, 0.0014183000000000 ] - [ 0.0001031400000000, 0.0001266500000000, 0.0004302700000000 ] - [ -0.0004279700000000, -0.0003012600000000, -0.0004411300000000 ] - [ -0.0218802000000000, -0.0166016000000000, -0.0112669000000000 ] - [ 0.0003886100000000, 0.0004909100000000, 0.0001975500000000 ] - [ -0.0062913900000000, -0.0206236100000000, 0.0012036900000000 ] - [ -0.0005389600000000, -0.0007525300000000, -0.0002885300000000 ] - [ -0.0103759600000000, -0.0251624000000000, -0.0237498600000000 ] - [ 0.0003253400000000, -0.0017849300000000, -0.0018449100000000 ] - [ 0.0003746100000000, -0.0007961800000000, 0.0003284800000000 ] - [ 0.0003409400000000, -0.0003003300000000, 0.0003671800000000 ] - [ 0.0002556800000000, -0.0001128700000000, 0.0007498300000000 ] - [ 0.0000018000000000, 0.0000469100000000, 0.0001836900000000 ] - [ 0.0005518800000000, 0.0004477000000000, 0.0000212000000000 ] - [ 0.0003921800000000, 0.0003649700000000, 0.0005534900000000 ] - [ 0.0004433900000000, -0.0001991100000000, 0.0000596700000000 ] - [ -0.0001263400000000, -0.0002153000000000, 0.0003381400000000 ] - [ -0.0004824100000000, 0.0006643800000000, -0.0024619000000000 ] - [ 0.0000105800000000, 0.0022182900000000, 0.0021852800000000 ] - [ 0.0040190600000000, -0.0279041000000000, -0.0083012800000000 ] - [ 0.0000022500000000, -0.0007447900000000, -0.0005282900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0124410200000000, -0.0017859000000000, 0.0062519300000000 ] - [ 0.0035577300000000, -0.0019372200000000, 0.0055422800000000 ] - [ -0.0000457900000000, 0.0060915600000000, -0.0061367200000000 ] - [ 0.0002512400000000, -0.0003677900000000, 0.0022357500000000 ] - [ -0.0001936300000000, -0.0000718700000000, -0.0020089600000000 ] - [ -0.0001665400000000, 0.0000598900000000, 0.0008531400000000 ] - [ -0.0005372300000000, 0.0010444300000000, 0.0002224600000000 ] - [ 0.0008762700000000, -0.0004330200000000, 0.0004933600000000 ] - [ 0.0002278000000000, -0.0003035200000000, 0.0003070300000000 ] - [ -0.0002250300000000, 0.0000404900000000, 0.0004199000000000 ] - [ 0.0005121100000000, 0.0003878500000000, -0.0019208500000000 ] - [ -0.0000808400000000, 0.0000717700000000, 0.0008748900000000 ] - [ 0.0058787600000000, -0.0061882000000000, -0.0040085700000000 ] - [ -0.0004227200000000, 0.0003109900000000, 0.0016981200000000 ] - [ 0.0009314800000000, 0.0010857000000000, 0.0013563300000000 ] - [ -0.0002915800000000, 0.0000376700000000, 0.0005650900000000 ] - [ -0.0386348500000000, -0.0356777100000000, -0.1279440000000000 ] - [ 0.0001229800000000, -0.0002517800000000, 0.0022686700000000 ] - [ 0.0020527800000000, 0.0064458900000000, 0.0016188700000000 ] - [ -0.0015076400000000, -0.0018960200000000, 0.0016392300000000 ] - [ 0.0022375300000000, -0.0010365900000000, 0.0007631200000000 ] - [ -0.0027814400000000, 0.0002532400000000, 0.0029969600000000 ] - [ 0.0000246200000000, 0.0003792400000000, -0.0011665200000000 ] - [ 0.0001523300000000, 0.0002596400000000, 0.0009791000000000 ] - [ -0.0016836400000000, -0.0008388800000000, -0.0029746900000000 ] - [ 0.0001896900000000, 0.0002611300000000, 0.0015282900000000 ] - [ 0.0000711600000000, 0.0000225600000000, 0.0004505300000000 ] - [ 0.0002412700000000, -0.0001591800000000, 0.0004998900000000 ] - [ 0.0000275600000000, -0.0075703700000000, 0.0103053600000000 ] - [ 0.0003147700000000, 0.0035324700000000, 0.0101376300000000 ] - [ -0.0017740700000000, -0.0006605400000000, -0.0036136300000000 ] - [ 0.0001034700000000, 0.0001249200000000, 0.0010035400000000 ] - [ -0.0012270500000000, 0.0008944600000000, 0.0014397800000000 ] - [ 0.0004229500000000, -0.0001361300000000, 0.0004301800000000 ] - [ -0.0019902500000000, -0.0059790000000000, -0.0068621000000000 ] - [ 0.0002294100000000, 0.0001180200000000, 0.0021423000000000 ] - [ -0.0003696100000000, 0.0002351300000000, -0.0019348900000000 ] - [ -0.0001775900000000, 0.0000039800000000, 0.0007314200000000 ] - [ -0.0008165000000000, -0.0024364600000000, 0.0013458100000000 ] - [ 0.0020924800000000, 0.0017654000000000, 0.0019832800000000 ] - [ 0.0003371000000000, 0.0004215900000000, 0.0003818800000000 ] - [ -0.0007093200000000, -0.0004307500000000, 0.0001440600000000 ] - [ -0.0005964900000000, 0.0003585400000000, -0.0063309900000000 ] - [ 0.0001903000000000, -0.0000692200000000, 0.0012883000000000 ] - [ 0.0018755200000000, 0.0014685300000000, -0.0050763100000000 ] - [ -0.0000602900000000, -0.0003463000000000, 0.0018193100000000 ] - [ 0.0100688900000000, -0.0110306500000000, 0.0144689700000000 ] - [ -0.0029492100000000, 0.0022705600000000, 0.0078835000000000 ] - [ 0.0012284300000000, 0.0008488300000000, 0.0012100100000000 ] - [ -0.0002195100000000, 0.0001928000000000, -0.0015104800000000 ] - [ 0.0005507800000000, -0.0004530500000000, 0.0019928800000000 ] - [ -0.0003949300000000, -0.0002455600000000, -0.0015074100000000 ] - [ -0.0028020500000000, 0.0011776900000000, 0.0024541700000000 ] - [ 0.0013535800000000, -0.0001752200000000, -0.0015281400000000 ] - [ -0.0017578700000000, 0.0003498300000000, 0.0019441200000000 ] - [ 0.0005114300000000, -0.0005769800000000, -0.0015539500000000 ] - [ 0.0014472400000000, 0.0009391400000000, 0.0008192000000000 ] - [ -0.0004702400000000, 0.0003505200000000, -0.0007779700000000 ] - [ 0.0052555500000000, 0.0020406000000000, 0.0016682200000000 ] - [ -0.0000109900000000, 0.0004840900000000, -0.0031000400000000 ] - [ -0.0005156700000000, -0.0017448700000000, 0.0008160700000000 ] - [ 0.0003819500000000, -0.0004652000000000, -0.0009495500000000 ] - [ 0.0150078400000000, 0.0095124000000000, 0.0156732600000000 ] - [ 0.0002710600000000, 0.0010589400000000, -0.0037755200000000 ] - [ 0.0006399600000000, 0.0020260700000000, 0.0105271900000000 ] - [ -0.0005172700000000, -0.0012690800000000, -0.0045197300000000 ] - [ 0.0178002200000000, 0.0262674500000000, 0.0522122200000000 ] - [ 0.0006293900000000, -0.0000743300000000, -0.0012128100000000 ] - [ 0.0000165200000000, -0.0000774200000000, 0.0013618800000000 ] - [ 0.0004553600000000, -0.0004285000000000, -0.0007079400000000 ] - [ 0.0020480300000000, -0.0005082100000000, 0.0012070300000000 ] - [ -0.0006089100000000, 0.0005228400000000, -0.0003389100000000 ] - [ 0.0007191600000000, 0.0010329700000000, 0.0011428500000000 ] - [ 0.0000939900000000, -0.0001349600000000, -0.0004605500000000 ] - [ -0.0015590700000000, -0.0002872100000000, 0.0009856600000000 ] - [ 0.0000073600000000, -0.0001124100000000, -0.0004085400000000 ] - [ -0.0003032900000000, 0.0011864800000000, 0.0022210000000000 ] - [ -0.0004543500000000, -0.0002921200000000, -0.0028620000000000 ] - [ -0.0022974000000000, 0.0097667400000000, 0.0121247800000000 ] - [ 0.0001858200000000, 0.0007492000000000, -0.0022390500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0128742100000000, 0.0018532500000000, -0.0061046000000000 ] - [ -0.0033623400000000, 0.0019480100000000, -0.0053167500000000 ] - [ -0.0000785700000000, -0.0061035900000000, 0.0062956400000000 ] - [ -0.0004219900000000, 0.0003657600000000, -0.0020250300000000 ] - [ 0.0000216700000000, 0.0001029500000000, 0.0018091000000000 ] - [ -0.0000045300000000, -0.0000286200000000, -0.0010506300000000 ] - [ 0.0007109300000000, -0.0010519200000000, -0.0004199100000000 ] - [ -0.0007010900000000, 0.0004168600000000, -0.0006857000000000 ] - [ -0.0004039700000000, 0.0002811800000000, -0.0005032600000000 ] - [ 0.0000536500000000, -0.0000649300000000, -0.0006170800000000 ] - [ -0.0003270200000000, -0.0003665300000000, 0.0017204400000000 ] - [ 0.0002527100000000, -0.0000504200000000, -0.0010663600000000 ] - [ -0.0056853300000000, 0.0061286100000000, 0.0041766800000000 ] - [ 0.0005913600000000, -0.0003314000000000, -0.0014932200000000 ] - [ -0.0010896800000000, -0.0010649000000000, -0.0011516200000000 ] - [ 0.0001215400000000, -0.0000180200000000, -0.0003743800000000 ] - [ 0.0386094700000000, 0.0339697900000000, 0.1258334900000000 ] - [ 0.0002419200000000, -0.0000520100000000, -0.0026977300000000 ] - [ -0.0024136100000000, -0.0060896000000000, -0.0020554600000000 ] - [ 0.0011333700000000, 0.0021843200000000, -0.0020324200000000 ] - [ -0.0025967000000000, 0.0007317600000000, -0.0003268500000000 ] - [ 0.0024041200000000, -0.0005484200000000, -0.0025475600000000 ] - [ 0.0003325800000000, -0.0000860500000000, 0.0015838000000000 ] - [ 0.0002057000000000, 0.0000377800000000, -0.0005510800000000 ] - [ 0.0013258300000000, 0.0011398500000000, 0.0033865800000000 ] - [ -0.0005540000000000, 0.0000336400000000, -0.0011005800000000 ] - [ 0.0002854300000000, -0.0003231400000000, -0.0000227100000000 ] - [ 0.0001217100000000, -0.0001363800000000, -0.0000686300000000 ] - [ 0.0003361600000000, 0.0077694300000000, -0.0105788300000000 ] - [ 0.0000249000000000, -0.0033431700000000, -0.0107427600000000 ] - [ 0.0013905000000000, 0.0003347000000000, 0.0031808100000000 ] - [ -0.0004688000000000, -0.0004179000000000, -0.0014289200000000 ] - [ 0.0016096200000000, -0.0006626100000000, -0.0010373600000000 ] - [ -0.0000356900000000, 0.0003729200000000, -0.0000319500000000 ] - [ 0.0016112500000000, 0.0057606200000000, 0.0072085900000000 ] - [ -0.0006223300000000, -0.0003667000000000, -0.0017401800000000 ] - [ -0.0000210600000000, 0.0000051400000000, 0.0015284600000000 ] - [ -0.0002121600000000, 0.0002335200000000, -0.0011331100000000 ] - [ 0.0012062200000000, 0.0021755900000000, -0.0017454300000000 ] - [ -0.0016943900000000, -0.0020003200000000, -0.0023690200000000 ] - [ -0.0007278500000000, -0.0006669500000000, -0.0007872600000000 ] - [ 0.0003167700000000, 0.0001930700000000, -0.0005468000000000 ] - [ 0.0010324900000000, -0.0001362600000000, 0.0059122700000000 ] - [ 0.0001959000000000, 0.0003110300000000, -0.0016863600000000 ] - [ -0.0015427700000000, -0.0017061700000000, 0.0054526000000000 ] - [ 0.0004567000000000, 0.0001058300000000, -0.0014050800000000 ] - [ -0.0107784400000000, 0.0115759600000000, -0.0143821600000000 ] - [ 0.0025303200000000, -0.0020066500000000, -0.0074194300000000 ] - [ -0.0012303000000000, -0.0007065900000000, -0.0012027600000000 ] - [ 0.0002284400000000, -0.0000443200000000, 0.0015142700000000 ] - [ -0.0005526000000000, 0.0003073100000000, -0.0019863100000000 ] - [ 0.0003850200000000, 0.0000985900000000, 0.0014950600000000 ] - [ 0.0027920900000000, -0.0013175400000000, -0.0024593500000000 ] - [ -0.0013648300000000, 0.0000331700000000, 0.0015354400000000 ] - [ 0.0017481900000000, -0.0001981400000000, -0.0019417100000000 ] - [ -0.0005082400000000, 0.0007186900000000, 0.0015568100000000 ] - [ -0.0014152200000000, 0.0003351700000000, -0.0008178900000000 ] - [ 0.0004688600000000, 0.0009192400000000, 0.0007745300000000 ] - [ -0.0054936200000000, -0.0033137700000000, -0.0014101000000000 ] - [ -0.0000140200000000, -0.0017555700000000, 0.0030644900000000 ] - [ 0.0005155100000000, 0.0004822300000000, -0.0008232900000000 ] - [ -0.0003733800000000, -0.0008090800000000, 0.0009615700000000 ] - [ -0.0153360600000000, -0.0083441000000000, -0.0157413600000000 ] - [ -0.0002744300000000, 0.0002017500000000, 0.0037575600000000 ] - [ -0.0011208500000000, -0.0023136800000000, -0.0113011500000000 ] - [ 0.0000181800000000, 0.0007714500000000, 0.0038453600000000 ] - [ -0.0163911500000000, -0.0244297100000000, -0.0508635600000000 ] - [ -0.0001666100000000, 0.0005459600000000, 0.0005267400000000 ] - [ 0.0004774000000000, -0.0004077800000000, -0.0007011200000000 ] - [ 0.0000437100000000, -0.0000614300000000, 0.0013701300000000 ] - [ -0.0025174500000000, 0.0009874800000000, -0.0005543900000000 ] - [ 0.0001303600000000, -0.0000337400000000, 0.0010007200000000 ] - [ -0.0002166100000000, -0.0005525500000000, -0.0004805800000000 ] - [ 0.0003955200000000, 0.0006202900000000, 0.0011208800000000 ] - [ 0.0010780700000000, -0.0002006000000000, -0.0003234200000000 ] - [ -0.0004782600000000, -0.0003726200000000, 0.0010727200000000 ] - [ -0.0001751400000000, -0.0007032300000000, -0.0028565200000000 ] - [ -0.0000436800000000, 0.0007923900000000, 0.0021990500000000 ] - [ 0.0028562400000000, -0.0104290500000000, -0.0127422300000000 ] - [ 0.0002801300000000, -0.0012291200000000, 0.0015681600000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0059306300000000, -0.0011457100000000, -0.0001810300000000 ] - [ -0.0013614900000000, -0.0002538400000000, 0.0002745600000000 ] - [ 0.0005442700000000, 0.0003212300000000, -0.0001820700000000 ] - [ 0.0013873300000000, 0.0015791400000000, 0.0008456700000000 ] - [ 0.0024127900000000, 0.0024916400000000, 0.0018707100000000 ] - [ 0.0000810000000000, -0.0000899900000000, -0.0004122800000000 ] - [ 0.0010125000000000, 0.0000115400000000, -0.0000431100000000 ] - [ 0.0022278400000000, -0.0003408700000000, -0.0002849500000000 ] - [ -0.0000498000000000, 0.0002847600000000, 0.0004865800000000 ] - [ 0.0071749700000000, 0.0075349700000000, -0.0037808300000000 ] - [ 0.0019401700000000, -0.0002934200000000, 0.0002886900000000 ] - [ 0.0015252600000000, -0.0001054100000000, -0.0003992900000000 ] - [ -0.0053719200000000, -0.0007697600000000, -0.0015626000000000 ] - [ -0.0042286300000000, -0.0027561400000000, 0.0027263000000000 ] - [ 0.0089427500000000, 0.0053952500000000, -0.0010937100000000 ] - [ 0.0005314700000000, 0.0002372100000000, 0.0001792700000000 ] - [ 0.0018653100000000, -0.0048579900000000, -0.0016352300000000 ] - [ 0.0006292300000000, -0.0006480500000000, 0.0000140100000000 ] - [ -0.0015992000000000, 0.0003957800000000, -0.0006383900000000 ] - [ -0.0051024600000000, 0.0074479100000000, 0.0015801700000000 ] - [ 0.0016367300000000, -0.0000109400000000, 0.0000366800000000 ] - [ 0.0005602200000000, -0.0002147500000000, 0.0002324000000000 ] - [ 0.0011652000000000, -0.0003582400000000, 0.0012213500000000 ] - [ 0.0026183800000000, -0.0020301100000000, -0.0016735700000000 ] - [ 0.0011609400000000, 0.0005970000000000, 0.0007490000000000 ] - [ 0.0012837000000000, 0.0008263500000000, -0.0002964700000000 ] - [ 0.0093718700000000, -0.0043020800000000, 0.0010237800000000 ] - [ 0.0004910900000000, -0.0001915500000000, 0.0002157600000000 ] - [ 0.0005868400000000, -0.0001265900000000, -0.0004731500000000 ] - [ 0.0054173300000000, -0.0072902000000000, 0.0014870300000000 ] - [ -0.0017045500000000, 0.0082368300000000, -0.0105826500000000 ] - [ -0.0036594400000000, 0.0020498800000000, 0.0025374700000000 ] - [ -0.1092320800000000, -0.0023474600000000, -0.0033928700000000 ] - [ -0.0011426800000000, 0.0004829200000000, 0.0001801500000000 ] - [ 0.0049928200000000, 0.0009030200000000, -0.0039455800000000 ] - [ 0.0050039600000000, -0.0021247700000000, 0.0028832100000000 ] - [ 0.0059235000000000, 0.0000780700000000, 0.0144870300000000 ] - [ -0.0013537600000000, 0.0012534800000000, -0.0037162900000000 ] - [ 0.0010109400000000, 0.0000434300000000, -0.0002684100000000 ] - [ 0.0026521800000000, 0.0000832900000000, -0.0002823300000000 ] - [ -0.0001324900000000, -0.0001255700000000, -0.0000936100000000 ] - [ 0.0005492900000000, -0.0026367700000000, -0.0006089600000000 ] - [ 0.0012755900000000, -0.0002218700000000, -0.0004337700000000 ] - [ 0.0010389700000000, -0.0000714600000000, -0.0001216800000000 ] - [ -0.0024051400000000, -0.0007726800000000, 0.0019938100000000 ] - [ -0.0024022800000000, -0.0033161100000000, -0.0012843600000000 ] - [ 0.0001754700000000, -0.0000917400000000, 0.0001240600000000 ] - [ 0.0002093600000000, 0.0001247900000000, 0.0001337500000000 ] - [ 0.0162589600000000, 0.0103867600000000, 0.0053162600000000 ] - [ 0.0015643700000000, 0.0003684800000000, 0.0002199800000000 ] - [ -0.0015299800000000, 0.0000136900000000, 0.0002314100000000 ] - [ -0.0041437500000000, -0.0006928600000000, -0.0006814200000000 ] - [ 0.0006354100000000, -0.0002761500000000, -0.0018607900000000 ] - [ 0.0015359200000000, -0.0000045200000000, 0.0014148200000000 ] - [ -0.0017289900000000, -0.0005617400000000, 0.0000066900000000 ] - [ -0.0007487800000000, 0.0000463200000000, -0.0002081300000000 ] - [ 0.0081061100000000, -0.0035910400000000, 0.0003585800000000 ] - [ 0.0003763700000000, 0.0002846000000000, 0.0016273300000000 ] - [ -0.0008259400000000, -0.0006054000000000, 0.0002600300000000 ] - [ -0.0016503400000000, 0.0002253900000000, -0.0001124400000000 ] - [ 0.0013124700000000, -0.0000051900000000, -0.0012993400000000 ] - [ 0.0138480200000000, -0.0029238200000000, -0.0072519100000000 ] - [ -0.0042086500000000, 0.0018265400000000, 0.0003277500000000 ] - [ -0.0011349700000000, 0.0005456000000000, -0.0001668700000000 ] - [ 0.0030835600000000, -0.0011208700000000, -0.0000482000000000 ] - [ 0.0008296900000000, -0.0008695800000000, -0.0007728600000000 ] - [ 0.0005145800000000, 0.0011945800000000, -0.0000147800000000 ] - [ 0.0014596800000000, 0.0023010800000000, -0.0010334000000000 ] - [ -0.0014937600000000, 0.0001565000000000, -0.0001528900000000 ] - [ -0.0003443300000000, 0.0001798700000000, 0.0005432700000000 ] - [ -0.0011290300000000, 0.0000830600000000, -0.0000652900000000 ] - [ -0.0017208100000000, 0.0006619000000000, 0.0007712500000000 ] - [ -0.0005777800000000, 0.0004869100000000, -0.0008702000000000 ] - [ -0.0032830300000000, -0.0015537000000000, 0.0011629600000000 ] - [ -0.0018399900000000, -0.0000908300000000, 0.0005991300000000 ] - [ -0.0008610100000000, -0.0007631200000000, 0.0010262200000000 ] - [ 0.0014673200000000, -0.0008979400000000, 0.0023657300000000 ] - [ 0.0185189700000000, 0.0010134300000000, 0.0091934100000000 ] - [ 0.0253116400000000, -0.0084908500000000, -0.0066996300000000 ] - [ 0.0006753800000000, -0.0002115500000000, -0.0023709200000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0061035400000000, 0.0011424800000000, 0.0003960800000000 ] - [ 0.0015425300000000, 0.0002798100000000, -0.0000761000000000 ] - [ -0.0007054100000000, -0.0003392600000000, 0.0003755900000000 ] - [ -0.0015594600000000, -0.0015990200000000, -0.0006493100000000 ] - [ -0.0026394600000000, -0.0025100300000000, -0.0020851100000000 ] - [ -0.0002553900000000, 0.0001179900000000, 0.0002114100000000 ] - [ -0.0008485300000000, -0.0000335900000000, -0.0001458100000000 ] - [ -0.0020577300000000, 0.0003181800000000, 0.0000879200000000 ] - [ -0.0001319800000000, -0.0003102700000000, -0.0006858600000000 ] - [ -0.0072422800000000, -0.0073904900000000, 0.0035027800000000 ] - [ -0.0017655300000000, 0.0002992700000000, -0.0004830300000000 ] - [ -0.0013591400000000, 0.0001083800000000, 0.0001929800000000 ] - [ 0.0055639800000000, 0.0007409100000000, 0.0017192100000000 ] - [ 0.0044441000000000, 0.0026979700000000, -0.0024992100000000 ] - [ -0.0091610300000000, -0.0054179500000000, 0.0013068000000000 ] - [ -0.0006937200000000, -0.0002244500000000, 0.0000216700000000 ] - [ -0.0014816100000000, 0.0046078100000000, 0.0012057700000000 ] - [ -0.0002617900000000, 0.0003473600000000, -0.0004477600000000 ] - [ 0.0012378600000000, -0.0000976700000000, 0.0002128800000000 ] - [ 0.0048139900000000, -0.0071575100000000, -0.0020259800000000 ] - [ -0.0020106000000000, -0.0002805700000000, 0.0003870600000000 ] - [ -0.0009309100000000, -0.0000765900000000, 0.0001925400000000 ] - [ -0.0008033000000000, 0.0006413900000000, -0.0008009900000000 ] - [ -0.0022851500000000, 0.0023301000000000, 0.0021127600000000 ] - [ -0.0015361800000000, -0.0002899700000000, -0.0003119700000000 ] - [ -0.0016540200000000, -0.0005177500000000, 0.0007287000000000 ] - [ -0.0088816700000000, 0.0038902500000000, -0.0005937700000000 ] - [ -0.0001308200000000, -0.0001048100000000, 0.0002163800000000 ] - [ -0.0002146900000000, 0.0004247900000000, 0.0000503900000000 ] - [ -0.0050584400000000, 0.0076537700000000, -0.0019260300000000 ] - [ 0.0013724300000000, -0.0086077400000000, 0.0102643200000000 ] - [ 0.0033420200000000, -0.0023420900000000, -0.0029460900000000 ] - [ 0.1113142000000000, 0.0021783600000000, 0.0036299600000000 ] - [ 0.0015339600000000, -0.0002398900000000, 0.0002377500000000 ] - [ -0.0054136500000000, -0.0011621100000000, 0.0043774900000000 ] - [ -0.0054038500000000, 0.0018905700000000, -0.0025002700000000 ] - [ -0.0062913900000000, 0.0001748600000000, -0.0146310900000000 ] - [ 0.0009227000000000, -0.0010315200000000, 0.0032858700000000 ] - [ -0.0006223000000000, -0.0002842800000000, -0.0001293000000000 ] - [ -0.0022604100000000, -0.0003207900000000, -0.0001231300000000 ] - [ -0.0002617100000000, -0.0001229600000000, -0.0003082800000000 ] - [ -0.0009488900000000, 0.0024075400000000, 0.0001984100000000 ] - [ -0.0008980100000000, 0.0004779200000000, 0.0000323100000000 ] - [ -0.0006533900000000, 0.0003153000000000, -0.0002866400000000 ] - [ 0.0028003800000000, 0.0005327700000000, -0.0016039900000000 ] - [ 0.0028060100000000, 0.0030866000000000, 0.0017011900000000 ] - [ -0.0005582400000000, 0.0003424300000000, 0.0002776400000000 ] - [ -0.0005957600000000, 0.0001177300000000, 0.0002764300000000 ] - [ -0.0162074200000000, -0.0100056200000000, -0.0052205800000000 ] - [ -0.0015692500000000, -0.0002265700000000, -0.0002151500000000 ] - [ 0.0015389900000000, -0.0001586400000000, -0.0002405300000000 ] - [ 0.0041461000000000, 0.0005442100000000, 0.0006832600000000 ] - [ -0.0006302500000000, 0.0001568600000000, 0.0018758400000000 ] - [ -0.0015232100000000, -0.0001252800000000, -0.0014205000000000 ] - [ 0.0017123200000000, 0.0007147700000000, -0.0000041000000000 ] - [ 0.0007430200000000, 0.0001017300000000, 0.0002168600000000 ] - [ -0.0081151800000000, 0.0047388300000000, -0.0002790200000000 ] - [ -0.0003813500000000, 0.0009697900000000, -0.0016388900000000 ] - [ 0.0008212700000000, -0.0006489700000000, -0.0002648000000000 ] - [ 0.0016382800000000, -0.0014760800000000, 0.0001314800000000 ] - [ -0.0013279300000000, -0.0012511200000000, 0.0012712400000000 ] - [ -0.0138098200000000, 0.0014925900000000, 0.0071019900000000 ] - [ 0.0042296300000000, -0.0005891200000000, -0.0003327600000000 ] - [ 0.0011401300000000, 0.0007021600000000, 0.0001641400000000 ] - [ -0.0036056800000000, 0.0006278300000000, -0.0006015300000000 ] - [ -0.0013402200000000, 0.0003812600000000, 0.0001079700000000 ] - [ -0.0000481500000000, -0.0007014600000000, -0.0006448600000000 ] - [ -0.0010046400000000, -0.0018228300000000, 0.0003830400000000 ] - [ 0.0020078100000000, -0.0006290200000000, 0.0008082900000000 ] - [ 0.0008602600000000, -0.0006649000000000, 0.0001062800000000 ] - [ 0.0006585000000000, 0.0004071700000000, 0.0007072000000000 ] - [ 0.0012563300000000, -0.0001781200000000, -0.0001030700000000 ] - [ 0.0010748800000000, 0.0000025800000000, 0.0015062800000000 ] - [ 0.0037901700000000, 0.0020387800000000, -0.0004850500000000 ] - [ 0.0014243000000000, -0.0003987700000000, 0.0000568900000000 ] - [ 0.0004052900000000, 0.0002777400000000, -0.0003747700000000 ] - [ -0.0019812900000000, 0.0013933200000000, -0.0030353200000000 ] - [ -0.0199359200000000, -0.0006109300000000, -0.0106577800000000 ] - [ -0.0259732600000000, 0.0085440900000000, 0.0067625300000000 ] - [ -0.0002149600000000, -0.0002695100000000, 0.0016928800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0032776800000000, 0.0090906200000000, -0.0016365900000000 ] - [ -0.0004009700000000, 0.0001474200000000, 0.0004188000000000 ] - [ 0.0002350200000000, 0.0002470600000000, -0.0004054100000000 ] - [ -0.0001251000000000, 0.0001443300000000, 0.0002320900000000 ] - [ 0.0072770100000000, 0.0085535900000000, 0.0037428300000000 ] - [ 0.0007317900000000, 0.0004114900000000, -0.0005876800000000 ] - [ -0.0000567900000000, 0.0000346100000000, 0.0000042000000000 ] - [ -0.0002593500000000, 0.0000578500000000, 0.0004427600000000 ] - [ 0.0002922400000000, -0.0004100100000000, 0.0003438100000000 ] - [ 0.0082702300000000, 0.0016350500000000, -0.0041852600000000 ] - [ -0.0001665600000000, -0.0006187400000000, -0.0001196200000000 ] - [ -0.0000971100000000, -0.0000035000000000, -0.0001612000000000 ] - [ -0.0025159200000000, 0.0001379600000000, 0.0067039400000000 ] - [ -0.0016160800000000, 0.0004482600000000, -0.0061372100000000 ] - [ 0.0009125100000000, -0.0021681200000000, -0.0007881900000000 ] - [ -0.0001044600000000, -0.0000158300000000, 0.0002013500000000 ] - [ -0.0010104600000000, 0.0020174100000000, 0.0005636600000000 ] - [ -0.0000801100000000, -0.0000480800000000, -0.0004697000000000 ] - [ 0.0004799000000000, 0.0003959500000000, -0.0004640200000000 ] - [ 0.0106256800000000, 0.0117521200000000, 0.0055983200000000 ] - [ 0.0000395800000000, 0.0006798600000000, 0.0000996900000000 ] - [ -0.0002598500000000, -0.0001335000000000, 0.0003193400000000 ] - [ -0.0024021700000000, 0.0000981200000000, -0.0020874900000000 ] - [ -0.0044719100000000, 0.0015032500000000, 0.0020901300000000 ] - [ 0.0000317000000000, 0.0001389900000000, 0.0007644900000000 ] - [ -0.0000168600000000, 0.0000008400000000, -0.0000990200000000 ] - [ -0.0077698900000000, -0.0011171700000000, -0.0000248600000000 ] - [ -0.0002765100000000, -0.0002706700000000, 0.0003987200000000 ] - [ 0.0001492600000000, 0.0000453400000000, 0.0000097900000000 ] - [ -0.0030275300000000, 0.0007302300000000, -0.0017932400000000 ] - [ 0.0095148600000000, 0.0029264800000000, -0.0114485100000000 ] - [ 0.0020441800000000, -0.0004782300000000, 0.0019351100000000 ] - [ -0.0027777400000000, -0.1383981900000000, -0.0618321600000000 ] - [ 0.0005582100000000, -0.0003852800000000, 0.0000926600000000 ] - [ -0.0022051800000000, -0.0009116000000000, 0.0028191500000000 ] - [ 0.0008505700000000, -0.0009207700000000, 0.0004494700000000 ] - [ -0.0001939900000000, -0.0083995800000000, -0.0008750500000000 ] - [ -0.0013367800000000, -0.0024105900000000, 0.0008986300000000 ] - [ 0.0000296200000000, -0.0001636700000000, -0.0001421300000000 ] - [ -0.0000042000000000, -0.0002949000000000, -0.0006696300000000 ] - [ -0.0001942400000000, 0.0006503600000000, -0.0000247400000000 ] - [ -0.0026966500000000, 0.0068016700000000, 0.0016128800000000 ] - [ -0.0001570400000000, 0.0005148600000000, -0.0003092200000000 ] - [ -0.0000010500000000, 0.0002179300000000, -0.0003371200000000 ] - [ 0.0033776000000000, 0.0035554800000000, -0.0041239700000000 ] - [ 0.0008483300000000, 0.0035669200000000, 0.0016824100000000 ] - [ 0.0000195300000000, 0.0007948700000000, 0.0003233700000000 ] - [ -0.0001966500000000, 0.0001212000000000, 0.0003512300000000 ] - [ 0.0130215100000000, 0.0456969700000000, 0.0233314700000000 ] - [ -0.0003841300000000, 0.0004893700000000, 0.0011185100000000 ] - [ 0.0000646000000000, 0.0000640100000000, 0.0001099800000000 ] - [ -0.0000546000000000, 0.0000889000000000, -0.0003282100000000 ] - [ 0.0002458200000000, -0.0015513500000000, -0.0023809100000000 ] - [ -0.0006748000000000, -0.0025572200000000, 0.0026226000000000 ] - [ 0.0000808400000000, 0.0004993200000000, 0.0002579900000000 ] - [ 0.0000936100000000, 0.0000019600000000, -0.0000678900000000 ] - [ -0.0036199000000000, 0.0126441300000000, 0.0052723400000000 ] - [ -0.0004605900000000, 0.0002837600000000, -0.0014888800000000 ] - [ 0.0001096700000000, -0.0004771000000000, -0.0003822000000000 ] - [ -0.0000665800000000, -0.0006315600000000, 0.0005277500000000 ] - [ -0.0001727800000000, 0.0002455400000000, 0.0023177500000000 ] - [ -0.0106486900000000, 0.0286699500000000, 0.0249219200000000 ] - [ 0.0012420200000000, 0.0003519000000000, -0.0003315800000000 ] - [ 0.0001020400000000, 0.0005855900000000, 0.0001201100000000 ] - [ -0.0023648100000000, -0.0023865300000000, -0.0001559400000000 ] - [ -0.0005916000000000, -0.0005645800000000, -0.0002513900000000 ] - [ 0.0007535900000000, -0.0006905800000000, -0.0000863500000000 ] - [ 0.0010217200000000, -0.0026597000000000, 0.0001205800000000 ] - [ 0.0031388300000000, -0.0027328700000000, -0.0000520500000000 ] - [ 0.0006985500000000, -0.0005373300000000, 0.0002630500000000 ] - [ -0.0002476300000000, -0.0000688400000000, 0.0005450500000000 ] - [ -0.0004095100000000, -0.0010583500000000, 0.0001294200000000 ] - [ 0.0006749300000000, 0.0009181900000000, 0.0000051200000000 ] - [ 0.0012690000000000, 0.0016543300000000, 0.0013356800000000 ] - [ -0.0014966800000000, 0.0020463400000000, 0.0008220300000000 ] - [ -0.0003082000000000, 0.0000695000000000, 0.0001434900000000 ] - [ -0.0013199300000000, 0.0008529200000000, -0.0009031000000000 ] - [ -0.0001263300000000, 0.0092446600000000, 0.0032938000000000 ] - [ -0.0088495500000000, 0.0111441900000000, 0.0062035500000000 ] - [ 0.0006905700000000, 0.0000928300000000, -0.0004105300000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0033974700000000, -0.0090125100000000, 0.0018406400000000 ] - [ 0.0005659800000000, -0.0001269500000000, -0.0002210800000000 ] - [ -0.0003992100000000, -0.0002677200000000, 0.0005989300000000 ] - [ -0.0000453700000000, -0.0001486900000000, -0.0000356200000000 ] - [ -0.0073940800000000, -0.0084762200000000, -0.0038987400000000 ] - [ -0.0008898700000000, -0.0003943100000000, 0.0003811900000000 ] - [ 0.0002247300000000, -0.0000575700000000, -0.0001993000000000 ] - [ 0.0004306900000000, -0.0000715900000000, -0.0006317400000000 ] - [ -0.0004675600000000, 0.0003793600000000, -0.0005472900000000 ] - [ -0.0083374600000000, -0.0016800500000000, 0.0039526600000000 ] - [ 0.0003429000000000, 0.0006318300000000, -0.0000789000000000 ] - [ 0.0002723800000000, 0.0000127000000000, -0.0000369400000000 ] - [ 0.0026587000000000, -0.0001873500000000, -0.0064798000000000 ] - [ 0.0017739100000000, -0.0005068700000000, 0.0062785800000000 ] - [ -0.0010637700000000, 0.0022080400000000, 0.0009937700000000 ] - [ -0.0000613200000000, 0.0000310900000000, -0.0000055600000000 ] - [ 0.0013759800000000, -0.0023338500000000, -0.0009926200000000 ] - [ 0.0004366800000000, -0.0002555800000000, 0.0000336100000000 ] - [ -0.0008489500000000, -0.0000935000000000, 0.0000273000000000 ] - [ -0.0111590300000000, -0.0116878000000000, -0.0061464300000000 ] - [ -0.0004024200000000, -0.0009773200000000, 0.0003244100000000 ] - [ -0.0001022900000000, -0.0001618700000000, 0.0001026000000000 ] - [ 0.0027937900000000, 0.0001991600000000, 0.0025216200000000 ] - [ 0.0048563700000000, -0.0012058000000000, -0.0016668700000000 ] - [ -0.0003982200000000, 0.0001598600000000, -0.0003297500000000 ] - [ -0.0003437600000000, 0.0003000200000000, 0.0005318700000000 ] - [ 0.0081086600000000, 0.0008679600000000, 0.0004608100000000 ] - [ 0.0006381300000000, -0.0000216300000000, 0.0000291900000000 ] - [ 0.0002238300000000, 0.0002501200000000, -0.0004382400000000 ] - [ 0.0033899100000000, -0.0004567700000000, 0.0013772500000000 ] - [ -0.0099439000000000, -0.0032197200000000, 0.0111543500000000 ] - [ -0.0024117200000000, 0.0001981000000000, -0.0023499900000000 ] - [ 0.0017593400000000, 0.1386469700000000, 0.0612341200000000 ] - [ -0.0001687900000000, 0.0006255500000000, 0.0003135600000000 ] - [ 0.0018167200000000, 0.0006705200000000, -0.0024129800000000 ] - [ -0.0012176200000000, 0.0006650500000000, -0.0000406200000000 ] - [ -0.0002849200000000, 0.0086051500000000, 0.0003364800000000 ] - [ 0.0009410800000000, 0.0026514400000000, -0.0012994800000000 ] - [ 0.0003606900000000, -0.0000734700000000, -0.0002592700000000 ] - [ 0.0003960400000000, 0.0000535400000000, 0.0002677200000000 ] - [ -0.0001915400000000, -0.0008913300000000, -0.0003809300000000 ] - [ 0.0023497900000000, -0.0070754500000000, -0.0020248000000000 ] - [ 0.0005407300000000, -0.0002591700000000, -0.0000986200000000 ] - [ 0.0003918700000000, 0.0000246500000000, -0.0000696800000000 ] - [ -0.0030313200000000, -0.0038054700000000, 0.0045634500000000 ] - [ -0.0004535600000000, -0.0037889900000000, -0.0012853900000000 ] - [ -0.0004167300000000, -0.0005487900000000, 0.0000843700000000 ] - [ -0.0001923100000000, 0.0001250900000000, 0.0000565500000000 ] - [ -0.0121060600000000, -0.0437617500000000, -0.0221326600000000 ] - [ 0.0003689800000000, -0.0003276200000000, -0.0010995500000000 ] - [ -0.0000558600000000, -0.0002117600000000, -0.0001139100000000 ] - [ 0.0000509400000000, -0.0002434100000000, 0.0003221100000000 ] - [ -0.0002268700000000, 0.0014244700000000, 0.0023728300000000 ] - [ 0.0006745700000000, 0.0023900800000000, -0.0025952500000000 ] - [ -0.0000932900000000, -0.0003614500000000, -0.0002532500000000 ] - [ -0.0000989000000000, 0.0001453600000000, 0.0000774600000000 ] - [ 0.0039398500000000, -0.0124326200000000, -0.0048607800000000 ] - [ 0.0004618200000000, 0.0009454200000000, 0.0014740500000000 ] - [ -0.0001138300000000, -0.0007819900000000, 0.0003952400000000 ] - [ 0.0000561300000000, -0.0006150400000000, -0.0005275800000000 ] - [ 0.0001649100000000, -0.0015038000000000, -0.0023331800000000 ] - [ 0.0110988300000000, -0.0304296200000000, -0.0257374800000000 ] - [ -0.0012412000000000, 0.0009120100000000, 0.0003094200000000 ] - [ -0.0000939000000000, 0.0006665700000000, -0.0001137700000000 ] - [ 0.0018815500000000, 0.0018369800000000, -0.0004896300000000 ] - [ 0.0000965900000000, 0.0000641800000000, -0.0004116000000000 ] - [ -0.0002682400000000, 0.0011803300000000, -0.0005699600000000 ] - [ -0.0005174800000000, 0.0031536100000000, -0.0007619600000000 ] - [ -0.0026443000000000, 0.0022146100000000, 0.0007000900000000 ] - [ -0.0002034100000000, 0.0000437700000000, 0.0003991700000000 ] - [ -0.0002318000000000, 0.0005681200000000, 0.0001051900000000 ] - [ -0.0000874700000000, 0.0015574900000000, 0.0005469200000000 ] - [ -0.0001794300000000, -0.0004356200000000, 0.0006545500000000 ] - [ -0.0007645900000000, -0.0011649300000000, -0.0006807400000000 ] - [ 0.0010065200000000, -0.0025161200000000, -0.0001567600000000 ] - [ -0.0001587500000000, -0.0005477500000000, 0.0005092400000000 ] - [ 0.0008184600000000, -0.0003557100000000, 0.0002425500000000 ] - [ -0.0002874700000000, -0.0086853500000000, -0.0038387000000000 ] - [ 0.0091581200000000, -0.0116625500000000, -0.0067120500000000 ] - [ -0.0002250400000000, -0.0005857400000000, -0.0002543600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003554700000000, 0.0025593100000000, -0.0043911100000000 ] - [ -0.0001914600000000, -0.0001942500000000, 0.0018174900000000 ] - [ -0.0010575900000000, -0.0003654600000000, 0.0007010700000000 ] - [ 0.0012946900000000, 0.0018249700000000, 0.0008908800000000 ] - [ 0.0041973600000000, 0.0026331800000000, 0.0024814000000000 ] - [ -0.0008227200000000, 0.0004725500000000, 0.0002654000000000 ] - [ 0.0002320600000000, -0.0000802500000000, 0.0008844300000000 ] - [ 0.0003830700000000, 0.0007137700000000, -0.0018816100000000 ] - [ 0.0001186400000000, 0.0000382500000000, 0.0017369100000000 ] - [ -0.0029572900000000, -0.0027657100000000, -0.0043614000000000 ] - [ 0.0007868500000000, -0.0001094700000000, 0.0000419600000000 ] - [ 0.0001224700000000, -0.0000521400000000, 0.0008193700000000 ] - [ -0.0018174100000000, 0.0025070600000000, 0.0070519000000000 ] - [ 0.0024139100000000, -0.0083666700000000, 0.0073906500000000 ] - [ -0.0000580100000000, -0.0009286500000000, -0.0059349800000000 ] - [ 0.0000568700000000, 0.0000574300000000, 0.0016242200000000 ] - [ -0.0011886100000000, 0.0024515800000000, 0.0010282900000000 ] - [ 0.0007234900000000, -0.0003771400000000, 0.0000115200000000 ] - [ -0.0000645900000000, -0.0001605300000000, 0.0017208600000000 ] - [ 0.0021429800000000, 0.0073027600000000, -0.0072174200000000 ] - [ 0.0001421700000000, 0.0000967400000000, -0.0015217600000000 ] - [ -0.0002042400000000, -0.0002213700000000, 0.0011454600000000 ] - [ 0.0017473300000000, -0.0002024300000000, 0.0017569700000000 ] - [ -0.0048692800000000, 0.0022315800000000, 0.0023850500000000 ] - [ 0.0000874400000000, 0.0002388400000000, 0.0008046500000000 ] - [ -0.0002893200000000, -0.0002060000000000, 0.0005637100000000 ] - [ 0.0017372700000000, -0.0003468900000000, -0.0059190300000000 ] - [ -0.0001311800000000, -0.0004055400000000, 0.0017006900000000 ] - [ 0.0000852800000000, 0.0002219100000000, 0.0013932500000000 ] - [ 0.0018311400000000, -0.0025315300000000, -0.0054770000000000 ] - [ -0.0122313100000000, -0.0112103700000000, 0.0143808400000000 ] - [ 0.0024456000000000, 0.0023100500000000, 0.0074119600000000 ] - [ -0.0032497800000000, -0.0609215400000000, -0.1189509600000000 ] - [ 0.0001679500000000, 0.0000128700000000, 0.0028112400000000 ] - [ -0.0028798600000000, -0.0003628400000000, 0.0023279200000000 ] - [ 0.0039598100000000, -0.0027296600000000, 0.0023264300000000 ] - [ 0.0145422400000000, 0.0007188700000000, 0.0147896800000000 ] - [ -0.0036943800000000, -0.0009790200000000, 0.0040369600000000 ] - [ 0.0002661200000000, -0.0000581400000000, 0.0007333400000000 ] - [ 0.0002775100000000, -0.0005902700000000, -0.0021407400000000 ] - [ -0.0000895600000000, 0.0000576800000000, 0.0018028100000000 ] - [ -0.0005966800000000, 0.0017086800000000, -0.0061042600000000 ] - [ 0.0004237000000000, 0.0002333400000000, 0.0002022700000000 ] - [ 0.0001132300000000, 0.0002555700000000, -0.0001128800000000 ] - [ -0.0012913400000000, -0.0016004400000000, 0.0027018100000000 ] - [ 0.0019894900000000, 0.0042145200000000, 0.0027007300000000 ] - [ -0.0001173200000000, 0.0002412900000000, -0.0015199100000000 ] - [ -0.0001228500000000, 0.0002717800000000, 0.0012506900000000 ] - [ 0.0063790000000000, 0.0259502600000000, 0.0204001800000000 ] - [ 0.0009477000000000, 0.0016338200000000, -0.0034512000000000 ] - [ 0.0002480900000000, 0.0000768000000000, -0.0008517700000000 ] - [ -0.0021836100000000, -0.0001961500000000, 0.0003738000000000 ] - [ 0.0003822800000000, -0.0001242800000000, -0.0031348900000000 ] - [ 0.0010870600000000, 0.0011877300000000, 0.0024350300000000 ] - [ 0.0001497400000000, 0.0000298200000000, 0.0013882100000000 ] - [ -0.0002325000000000, -0.0000698200000000, -0.0010744900000000 ] - [ 0.0020360500000000, 0.0041222700000000, 0.0055337900000000 ] - [ -0.0008543900000000, 0.0002250400000000, -0.0050841600000000 ] - [ 0.0002799600000000, -0.0007853200000000, -0.0009406500000000 ] - [ -0.0006694600000000, 0.0001286700000000, 0.0011635100000000 ] - [ -0.0005503600000000, -0.0008500100000000, -0.0029952200000000 ] - [ -0.0098684400000000, 0.0183636800000000, 0.0362979500000000 ] - [ 0.0009355700000000, 0.0002107200000000, 0.0005866900000000 ] - [ -0.0002569300000000, 0.0006309400000000, -0.0006488100000000 ] - [ 0.0017147100000000, -0.0000054200000000, 0.0010747900000000 ] - [ -0.0007304400000000, -0.0010474200000000, -0.0019477500000000 ] - [ 0.0007956900000000, 0.0001167100000000, -0.0016120000000000 ] - [ -0.0012393000000000, -0.0005717500000000, 0.0016527100000000 ] - [ -0.0025334600000000, 0.0004472500000000, 0.0015863300000000 ] - [ 0.0010593000000000, -0.0007182700000000, -0.0006038200000000 ] - [ -0.0007290000000000, 0.0003039700000000, -0.0006950300000000 ] - [ 0.0005221300000000, -0.0008425900000000, 0.0013395300000000 ] - [ -0.0003829900000000, 0.0005378500000000, -0.0012166600000000 ] - [ 0.0022998100000000, 0.0016719200000000, 0.0017728600000000 ] - [ -0.0021472600000000, -0.0004682200000000, 0.0024834700000000 ] - [ -0.0000227100000000, 0.0002298400000000, -0.0011130300000000 ] - [ 0.0005434700000000, 0.0008705900000000, -0.0036893800000000 ] - [ 0.0040218000000000, 0.0057341000000000, 0.0153664200000000 ] - [ -0.0046191500000000, 0.0045840800000000, 0.0094875900000000 ] - [ -0.0003908000000000, 0.0010149300000000, -0.0040437500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005314100000000, -0.0025370700000000, 0.0045906000000000 ] - [ 0.0003599600000000, 0.0002183800000000, -0.0016208700000000 ] - [ 0.0008888500000000, 0.0003461700000000, -0.0005035400000000 ] - [ -0.0014706700000000, -0.0018412500000000, -0.0006979900000000 ] - [ -0.0043822400000000, -0.0026179200000000, -0.0026639600000000 ] - [ 0.0006590600000000, -0.0004586800000000, -0.0004702800000000 ] - [ -0.0000649100000000, 0.0000593400000000, -0.0010801000000000 ] - [ -0.0002155700000000, -0.0007319300000000, 0.0016932700000000 ] - [ -0.0002960400000000, -0.0000665500000000, -0.0019356800000000 ] - [ 0.0027719100000000, 0.0027263800000000, 0.0041817300000000 ] - [ -0.0006072100000000, 0.0001186500000000, -0.0002398500000000 ] - [ 0.0000504300000000, 0.0000554800000000, -0.0010214600000000 ] - [ 0.0019518300000000, -0.0025173700000000, -0.0068359300000000 ] - [ -0.0022699400000000, 0.0084142200000000, -0.0072895200000000 ] - [ -0.0000828400000000, 0.0009696000000000, 0.0061258800000000 ] - [ -0.0002203900000000, -0.0000472800000000, -0.0014280900000000 ] - [ 0.0015552400000000, -0.0027609900000000, -0.0014514300000000 ] - [ -0.0003626100000000, 0.0000755600000000, -0.0004479300000000 ] - [ -0.0003006500000000, 0.0004612100000000, -0.0021566900000000 ] - [ -0.0024615300000000, -0.0069626000000000, 0.0068609900000000 ] - [ -0.0005023800000000, -0.0003925600000000, 0.0019415800000000 ] - [ -0.0001638200000000, -0.0000713000000000, -0.0007212300000000 ] - [ -0.0013855100000000, 0.0004832800000000, -0.0013358800000000 ] - [ 0.0052680700000000, -0.0019343400000000, -0.0019642800000000 ] - [ -0.0004541600000000, 0.0000628200000000, -0.0003676400000000 ] - [ -0.0000736700000000, 0.0005136600000000, -0.0001277100000000 ] - [ -0.0014221700000000, 0.0000508200000000, 0.0063266200000000 ] - [ 0.0004964700000000, 0.0001148400000000, -0.0012733600000000 ] - [ 0.0002834000000000, 0.0000813500000000, -0.0018244800000000 ] - [ -0.0014650500000000, 0.0028018500000000, 0.0050584000000000 ] - [ 0.0115923200000000, 0.0106214400000000, -0.0144793400000000 ] - [ -0.0028276800000000, -0.0026236000000000, -0.0078932000000000 ] - [ 0.0037771500000000, 0.0621403600000000, 0.1197662900000000 ] - [ 0.0002240500000000, 0.0002287300000000, -0.0024075300000000 ] - [ 0.0025045200000000, 0.0001272900000000, -0.0019364000000000 ] - [ -0.0043634800000000, 0.0025005900000000, -0.0019366200000000 ] - [ -0.0145773100000000, -0.0004897500000000, -0.0148721200000000 ] - [ 0.0033052600000000, 0.0012149900000000, -0.0044569900000000 ] - [ 0.0001249300000000, -0.0001837300000000, -0.0011324900000000 ] - [ 0.0001158800000000, 0.0003505700000000, 0.0017394500000000 ] - [ -0.0003029800000000, -0.0003054200000000, -0.0022148500000000 ] - [ 0.0002077200000000, -0.0019219300000000, 0.0057260900000000 ] - [ -0.0000427500000000, 0.0000221300000000, -0.0006021300000000 ] - [ 0.0002769500000000, -0.0000184000000000, -0.0002928600000000 ] - [ 0.0016965400000000, 0.0013688000000000, -0.0023096500000000 ] - [ -0.0016089800000000, -0.0044729100000000, -0.0023099600000000 ] - [ -0.0002698500000000, 0.0000066000000000, 0.0019202600000000 ] - [ -0.0002638600000000, -0.0000300800000000, -0.0008436100000000 ] - [ -0.0061629000000000, -0.0253171300000000, -0.0203970500000000 ] - [ -0.0009562200000000, -0.0014928800000000, 0.0034564500000000 ] - [ -0.0002459300000000, -0.0002176000000000, 0.0008428300000000 ] - [ 0.0021694400000000, 0.0000422400000000, -0.0003645200000000 ] - [ -0.0003724700000000, -0.0000153500000000, 0.0031259600000000 ] - [ -0.0010772100000000, -0.0013452600000000, -0.0024370600000000 ] - [ -0.0001625500000000, 0.0001118200000000, -0.0013832000000000 ] - [ 0.0002308100000000, 0.0002139400000000, 0.0010823600000000 ] - [ -0.0019953700000000, -0.0030653800000000, -0.0053039300000000 ] - [ 0.0008652400000000, 0.0010142500000000, 0.0051038500000000 ] - [ -0.0002832900000000, -0.0004744700000000, 0.0009390900000000 ] - [ 0.0006534900000000, -0.0013590400000000, -0.0011524200000000 ] - [ 0.0005589600000000, -0.0004248200000000, 0.0030311100000000 ] - [ 0.0104044900000000, -0.0207065000000000, -0.0372562400000000 ] - [ -0.0009469900000000, 0.0010429600000000, -0.0006057800000000 ] - [ 0.0002655500000000, 0.0006200700000000, 0.0006483500000000 ] - [ -0.0021955800000000, -0.0004938800000000, -0.0017355100000000 ] - [ 0.0002426300000000, 0.0005442200000000, 0.0012863400000000 ] - [ -0.0003371700000000, 0.0003916000000000, 0.0009434600000000 ] - [ 0.0016951400000000, 0.0010689300000000, -0.0023001800000000 ] - [ 0.0030434700000000, -0.0009504300000000, -0.0009333600000000 ] - [ -0.0005681700000000, 0.0002233400000000, 0.0012667600000000 ] - [ 0.0002604300000000, 0.0001934800000000, 0.0013379000000000 ] - [ -0.0009897100000000, 0.0013465600000000, -0.0006678600000000 ] - [ 0.0008641800000000, -0.0000478300000000, 0.0018567300000000 ] - [ -0.0018043200000000, -0.0011815500000000, -0.0011040400000000 ] - [ 0.0016618800000000, -0.0000188600000000, -0.0018314500000000 ] - [ -0.0004356300000000, -0.0007161800000000, 0.0017660200000000 ] - [ -0.0010630800000000, -0.0003737500000000, 0.0030479000000000 ] - [ -0.0051386700000000, -0.0052942600000000, -0.0164948600000000 ] - [ 0.0047829500000000, -0.0049510700000000, -0.0099513500000000 ] - [ 0.0008529300000000, -0.0015166100000000, 0.0033982000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0386784700000000, -0.0370517100000000, 0.0137744400000000 ] - [ 0.0008156600000000, 0.0003913900000000, 0.0005528800000000 ] - [ -0.0017956800000000, -0.0001788100000000, 0.0004487100000000 ] - [ -0.0013044700000000, -0.0003953700000000, -0.0003525900000000 ] - [ 0.0392473200000000, 0.0382894900000000, 0.0142733200000000 ] - [ 0.0006795900000000, -0.0003724300000000, 0.0003531600000000 ] - [ -0.0011326100000000, 0.0003735900000000, -0.0005549200000000 ] - [ -0.0016184800000000, 0.0001525900000000, 0.0002559300000000 ] - [ 0.0024818200000000, -0.0010764000000000, -0.0009856500000000 ] - [ 0.0150582200000000, -0.0070900300000000, -0.0139296300000000 ] - [ -0.0030768100000000, 0.0029205200000000, -0.0018203200000000 ] - [ -0.0009202700000000, 0.0001394900000000, -0.0000229300000000 ] - [ 0.0147901100000000, 0.0069347100000000, -0.0130926100000000 ] - [ 0.0026201400000000, 0.0010379700000000, -0.0007723600000000 ] - [ -0.0032385100000000, -0.0028707000000000, -0.0016103700000000 ] - [ -0.0010934300000000, -0.0001234600000000, 0.0001713100000000 ] - [ -0.0016253300000000, 0.0023264400000000, 0.0010048100000000 ] - [ -0.0005018100000000, 0.0000385900000000, -0.0004332000000000 ] - [ 0.0006971900000000, -0.0002229900000000, 0.0001748100000000 ] - [ 0.0014185300000000, -0.0001276700000000, -0.0007610600000000 ] - [ -0.0019991500000000, -0.0026718600000000, 0.0014466100000000 ] - [ -0.0008544600000000, -0.0003400000000000, -0.0000117100000000 ] - [ 0.0018179300000000, 0.0004365900000000, -0.0003413500000000 ] - [ 0.0010899500000000, 0.0005187500000000, 0.0006082400000000 ] - [ -0.0027524300000000, -0.0014909400000000, -0.0026013400000000 ] - [ -0.0017827100000000, -0.0001824400000000, 0.0015851800000000 ] - [ 0.0023785600000000, 0.0022170400000000, 0.0019757300000000 ] - [ 0.0009590900000000, 0.0003422600000000, -0.0002989200000000 ] - [ -0.0014130900000000, 0.0004796700000000, 0.0011334900000000 ] - [ -0.0023923100000000, 0.0017773300000000, -0.0029846400000000 ] - [ 0.0019676700000000, -0.0024846700000000, 0.0015263200000000 ] - [ 0.0005739200000000, -0.0006301100000000, -0.0007265200000000 ] - [ 0.0163245300000000, 0.0125153600000000, 0.0064092400000000 ] - [ 0.0017457400000000, -0.0002581400000000, 0.0011559000000000 ] - [ -0.0043229700000000, -0.0001757200000000, 0.0023599300000000 ] - [ -0.0017283900000000, -0.0000541800000000, -0.0000421500000000 ] - [ 0.0161300900000000, -0.0126098000000000, 0.0061318100000000 ] - [ 0.0013761900000000, 0.0004941200000000, 0.0007435000000000 ] - [ -0.0013350700000000, -0.0001795900000000, -0.0004525900000000 ] - [ -0.0039515700000000, -0.0000629800000000, 0.0019929500000000 ] - [ 0.0004518000000000, 0.0001147000000000, 0.0001752800000000 ] - [ 0.0013453600000000, -0.0007897000000000, 0.0008790700000000 ] - [ -0.0015269700000000, 0.0002046600000000, -0.0003678000000000 ] - [ -0.0005514000000000, 0.0002198800000000, 0.0000273400000000 ] - [ 0.0017094400000000, 0.0005570200000000, 0.0012838700000000 ] - [ 0.0008176800000000, -0.0003476200000000, 0.0005787100000000 ] - [ -0.0019181700000000, 0.0000257300000000, 0.0000497000000000 ] - [ -0.0009415400000000, 0.0000227700000000, 0.0004288600000000 ] - [ -0.2356778900000000, -0.0002601800000000, -0.0163206700000000 ] - [ -0.0017756400000000, 0.0000756400000000, -0.0010799000000000 ] - [ 0.0024938600000000, -0.0003933200000000, 0.0002450800000000 ] - [ 0.0024891600000000, 0.0002224200000000, 0.0002269500000000 ] - [ 0.0031003900000000, -0.0044464000000000, 0.0000696100000000 ] - [ 0.0030471500000000, 0.0043184100000000, 0.0001639300000000 ] - [ 0.0040680700000000, 0.0000675000000000, 0.0009368400000000 ] - [ 0.0011320700000000, 0.0000758900000000, 0.0001338900000000 ] - [ -0.0033823400000000, 0.0005954600000000, -0.0008789200000000 ] - [ -0.0009720400000000, 0.0006187200000000, -0.0007296800000000 ] - [ 0.0021470200000000, -0.0005877200000000, -0.0001786200000000 ] - [ 0.0021495100000000, -0.0006660400000000, -0.0002155300000000 ] - [ -0.0014669100000000, 0.0002930100000000, -0.0005936700000000 ] - [ -0.0014398900000000, -0.0015113000000000, -0.0005575200000000 ] - [ 0.0086456800000000, 0.0006447300000000, -0.0014549600000000 ] - [ 0.0013724700000000, 0.0006270700000000, -0.0001240000000000 ] - [ 0.0025197100000000, -0.0024053800000000, -0.0001992400000000 ] - [ -0.0005243100000000, 0.0000517100000000, -0.0005118300000000 ] - [ 0.0010334000000000, -0.0012534100000000, -0.0022630500000000 ] - [ 0.0001878400000000, -0.0005913600000000, 0.0016675000000000 ] - [ 0.0029912300000000, 0.0019519600000000, 0.0004563700000000 ] - [ -0.0000334000000000, -0.0005321800000000, 0.0001423800000000 ] - [ -0.0003330700000000, 0.0011029200000000, 0.0023679500000000 ] - [ 0.0005213800000000, 0.0017707000000000, -0.0016351700000000 ] - [ 0.0009669600000000, -0.0026579000000000, 0.0059077600000000 ] - [ 0.0001059800000000, -0.0008108700000000, -0.0039178800000000 ] - [ 0.0420451000000000, -0.0102790300000000, -0.0005876400000000 ] - [ 0.0006276700000000, -0.0001311800000000, 0.0003918900000000 ] - [ -0.0003585200000000, 0.0012638100000000, -0.0045208600000000 ] - [ 0.0004861800000000, 0.0030996500000000, 0.0051993000000000 ] - [ 0.0413224300000000, 0.0093502700000000, -0.0012119500000000 ] - [ 0.0011133700000000, -0.0003469500000000, -0.0002668300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0310927100000000, 0.0444833800000000, -0.0134459800000000 ] - [ 0.0008138100000000, -0.0001289600000000, -0.0008861700000000 ] - [ 0.0003273300000000, -0.0008838800000000, -0.0005005600000000 ] - [ -0.0000809800000000, -0.0002680000000000, 0.0002955100000000 ] - [ 0.0310927100000000, 0.0444833800000000, 0.0134459800000000 ] - [ -0.0008138100000000, -0.0001289600000000, 0.0008861700000000 ] - [ 0.0000809800000000, -0.0002680000000000, -0.0002955100000000 ] - [ -0.0003273300000000, -0.0008838800000000, 0.0005005600000000 ] - [ -0.0016457600000000, 0.0016642600000000, -0.0011538900000000 ] - [ -0.0064891500000000, 0.0058057200000000, 0.0036828800000000 ] - [ 0.0002042800000000, -0.0003775800000000, -0.0000802700000000 ] - [ 0.0001203300000000, 0.0001235000000000, -0.0004111600000000 ] - [ 0.0064891500000000, 0.0058057200000000, -0.0036828800000000 ] - [ 0.0016457600000000, 0.0016642600000000, 0.0011538900000000 ] - [ -0.0002042800000000, -0.0003775800000000, 0.0000802700000000 ] - [ -0.0001203300000000, 0.0001235000000000, 0.0004111600000000 ] - [ -0.0011022800000000, 0.0012418000000000, 0.0005667600000000 ] - [ 0.0003909900000000, -0.0001452000000000, -0.0001037100000000 ] - [ -0.0007282400000000, -0.0005851600000000, -0.0000481000000000 ] - [ -0.0015213800000000, -0.0020772600000000, 0.0001796800000000 ] - [ 0.0011022800000000, 0.0012418000000000, -0.0005667600000000 ] - [ -0.0003909900000000, -0.0001452000000000, 0.0001037100000000 ] - [ 0.0015213800000000, -0.0020772600000000, -0.0001796800000000 ] - [ 0.0007282400000000, -0.0005851600000000, 0.0000481000000000 ] - [ 0.0007846000000000, 0.0006135800000000, 0.0014679700000000 ] - [ -0.0003363400000000, 0.0007805300000000, 0.0001121100000000 ] - [ 0.0016321000000000, 0.0003061100000000, -0.0000682200000000 ] - [ 0.0007700700000000, -0.0001458200000000, 0.0008631200000000 ] - [ 0.0003363400000000, 0.0007805300000000, -0.0001121100000000 ] - [ -0.0007846000000000, 0.0006135800000000, -0.0014679700000000 ] - [ -0.0016321000000000, 0.0003061100000000, 0.0000682200000000 ] - [ -0.0007700700000000, -0.0001458200000000, -0.0008631200000000 ] - [ 0.0099766200000000, 0.0439621900000000, 0.0252760600000000 ] - [ 0.0004954100000000, 0.0005219100000000, 0.0017620400000000 ] - [ -0.0008133200000000, 0.0000478200000000, 0.0003271300000000 ] - [ -0.0001107900000000, 0.0000146800000000, 0.0000524400000000 ] - [ -0.0099766200000000, 0.0439621900000000, -0.0252760600000000 ] - [ -0.0004954100000000, 0.0005219100000000, -0.0017620400000000 ] - [ 0.0001107900000000, 0.0000146800000000, -0.0000524400000000 ] - [ 0.0008133200000000, 0.0000478200000000, -0.0003271300000000 ] - [ -0.0004078400000000, -0.0016022100000000, -0.0002638000000000 ] - [ -0.0001361500000000, -0.0025898700000000, 0.0011025700000000 ] - [ -0.0004460600000000, 0.0005655400000000, -0.0001664300000000 ] - [ 0.0001705300000000, 0.0000498500000000, -0.0000650800000000 ] - [ 0.0001361500000000, -0.0025898700000000, -0.0011025700000000 ] - [ 0.0004078400000000, -0.0016022100000000, 0.0002638000000000 ] - [ 0.0004460600000000, 0.0005655400000000, 0.0001664300000000 ] - [ -0.0001705300000000, 0.0000498500000000, 0.0000650800000000 ] - [ 0.0000000000000000, -0.2416024200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000581400000000, 0.0000000000000000 ] - [ 0.0003140400000000, 0.0002303300000000, 0.0001333400000000 ] - [ -0.0003140400000000, 0.0002303300000000, -0.0001333400000000 ] - [ -0.0043938400000000, 0.0029355100000000, 0.0100023700000000 ] - [ 0.0043938400000000, 0.0029355100000000, -0.0100023700000000 ] - [ 0.0000000000000000, 0.0020470600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000073100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0139751600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0030429800000000, 0.0000000000000000 ] - [ -0.0000019200000000, -0.0007449500000000, -0.0001161300000000 ] - [ 0.0000019200000000, -0.0007449500000000, 0.0001161300000000 ] - [ -0.0018053700000000, 0.0066701600000000, -0.0019004900000000 ] - [ 0.0018053700000000, 0.0066701600000000, 0.0019004900000000 ] - [ 0.0000000000000000, 0.0013450900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005576700000000, 0.0000000000000000 ] - [ -0.0044800000000000, 0.0066535100000000, -0.0008272500000000 ] - [ -0.0003144400000000, -0.0000281000000000, -0.0003136000000000 ] - [ -0.0009494500000000, 0.0008221700000000, 0.0007056100000000 ] - [ -0.0003648700000000, 0.0000811900000000, 0.0000944200000000 ] - [ 0.0044800000000000, 0.0066535100000000, 0.0008272500000000 ] - [ 0.0003144400000000, -0.0000281000000000, 0.0003136000000000 ] - [ 0.0003648700000000, 0.0000811900000000, -0.0000944200000000 ] - [ 0.0009494500000000, 0.0008221700000000, -0.0007056100000000 ] - [ -0.0003490500000000, 0.0004647800000000, -0.0007199400000000 ] - [ -0.0011956300000000, 0.0003448800000000, 0.0020623500000000 ] - [ -0.0075271600000000, 0.0023211900000000, 0.0030580800000000 ] - [ 0.0002694700000000, -0.0008357900000000, 0.0003598800000000 ] - [ 0.0011956300000000, 0.0003448800000000, -0.0020623500000000 ] - [ 0.0003490500000000, 0.0004647800000000, 0.0007199400000000 ] - [ 0.0075271600000000, 0.0023211900000000, -0.0030580800000000 ] - [ -0.0002694700000000, -0.0008357900000000, -0.0003598800000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0297571300000000, -0.0431450200000000, 0.0127755400000000 ] - [ -0.0006663400000000, 0.0001462200000000, 0.0010904700000000 ] - [ -0.0004902600000000, 0.0008629900000000, 0.0006876200000000 ] - [ -0.0000885700000000, 0.0002450900000000, -0.0000967400000000 ] - [ -0.0297571300000000, -0.0431450200000000, -0.0127755400000000 ] - [ 0.0006663400000000, 0.0001462200000000, -0.0010904700000000 ] - [ 0.0000885700000000, 0.0002450900000000, 0.0000967400000000 ] - [ 0.0004902600000000, 0.0008629900000000, -0.0006876200000000 ] - [ 0.0014645100000000, -0.0016907800000000, 0.0009466100000000 ] - [ 0.0063011900000000, -0.0057385100000000, -0.0038468500000000 ] - [ -0.0000403200000000, 0.0003756800000000, -0.0001067200000000 ] - [ 0.0000468200000000, -0.0001047300000000, 0.0002167400000000 ] - [ -0.0063011900000000, -0.0057385100000000, 0.0038468500000000 ] - [ -0.0014645100000000, -0.0016907800000000, -0.0009466100000000 ] - [ 0.0000403200000000, 0.0003756800000000, 0.0001067200000000 ] - [ -0.0000468200000000, -0.0001047300000000, -0.0002167400000000 ] - [ 0.0014950700000000, -0.0015262200000000, -0.0009885300000000 ] - [ -0.0000294300000000, -0.0001532400000000, -0.0003279200000000 ] - [ 0.0003647800000000, 0.0008881900000000, -0.0003854100000000 ] - [ 0.0011845200000000, 0.0023775400000000, -0.0005728800000000 ] - [ -0.0014950700000000, -0.0015262200000000, 0.0009885300000000 ] - [ 0.0000294300000000, -0.0001532400000000, 0.0003279200000000 ] - [ -0.0011845200000000, 0.0023775400000000, 0.0005728800000000 ] - [ -0.0003647800000000, 0.0008881900000000, 0.0003854100000000 ] - [ -0.0011479300000000, -0.0003151800000000, -0.0010344200000000 ] - [ -0.0000296900000000, -0.0004854900000000, 0.0003145700000000 ] - [ -0.0012747700000000, -0.0006665200000000, 0.0004783400000000 ] - [ -0.0004035600000000, -0.0001512000000000, -0.0004369400000000 ] - [ 0.0000296900000000, -0.0004854900000000, -0.0003145700000000 ] - [ 0.0011479300000000, -0.0003151800000000, 0.0010344200000000 ] - [ 0.0012747700000000, -0.0006665200000000, -0.0004783400000000 ] - [ 0.0004035600000000, -0.0001512000000000, 0.0004369400000000 ] - [ -0.0104278500000000, -0.0454956700000000, -0.0259947100000000 ] - [ -0.0001081800000000, -0.0002935500000000, -0.0013664800000000 ] - [ 0.0004167300000000, -0.0002837600000000, 0.0000878300000000 ] - [ -0.0002821600000000, -0.0002565200000000, 0.0003479600000000 ] - [ 0.0104278500000000, -0.0454956700000000, 0.0259947100000000 ] - [ 0.0001081800000000, -0.0002935500000000, 0.0013664800000000 ] - [ 0.0002821600000000, -0.0002565200000000, -0.0003479600000000 ] - [ -0.0004167300000000, -0.0002837600000000, -0.0000878300000000 ] - [ 0.0000303000000000, 0.0013728100000000, -0.0001552300000000 ] - [ -0.0002568000000000, 0.0023486400000000, -0.0014348400000000 ] - [ 0.0008227300000000, -0.0003100200000000, -0.0002475100000000 ] - [ 0.0002194400000000, 0.0001920500000000, -0.0003437200000000 ] - [ 0.0002568000000000, 0.0023486400000000, 0.0014348400000000 ] - [ -0.0000303000000000, 0.0013728100000000, 0.0001552300000000 ] - [ -0.0008227300000000, -0.0003100200000000, 0.0002475100000000 ] - [ -0.0002194400000000, 0.0001920500000000, 0.0003437200000000 ] - [ 0.0000000000000000, 0.2425779700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001090200000000, 0.0000000000000000 ] - [ -0.0003097900000000, -0.0003761500000000, -0.0001345900000000 ] - [ 0.0003097900000000, -0.0003761500000000, 0.0001345900000000 ] - [ 0.0043744500000000, -0.0029877600000000, -0.0099303200000000 ] - [ -0.0043744500000000, -0.0029877600000000, 0.0099303200000000 ] - [ 0.0000000000000000, -0.0018840900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001481100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0128282900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0017748500000000, 0.0000000000000000 ] - [ 0.0000045300000000, -0.0005146900000000, 0.0001140400000000 ] - [ -0.0000045300000000, -0.0005146900000000, -0.0001140400000000 ] - [ 0.0018048600000000, -0.0079432900000000, 0.0019354900000000 ] - [ -0.0018048600000000, -0.0079432900000000, -0.0019354900000000 ] - [ 0.0000000000000000, -0.0000941200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007056400000000, 0.0000000000000000 ] - [ 0.0039014800000000, -0.0070891300000000, 0.0001869200000000 ] - [ -0.0001777800000000, -0.0004645000000000, -0.0003487200000000 ] - [ 0.0014470800000000, -0.0003391200000000, -0.0013557700000000 ] - [ 0.0008683400000000, 0.0004256500000000, -0.0007591800000000 ] - [ -0.0039014800000000, -0.0070891300000000, -0.0001869200000000 ] - [ 0.0001777800000000, -0.0004645000000000, 0.0003487200000000 ] - [ -0.0008683400000000, 0.0004256500000000, 0.0007591800000000 ] - [ -0.0014470800000000, -0.0003391200000000, 0.0013557700000000 ] - [ 0.0008342100000000, 0.0000296100000000, 0.0013439000000000 ] - [ 0.0017184500000000, 0.0001344200000000, -0.0014085800000000 ] - [ 0.0071268900000000, -0.0028954400000000, -0.0024591100000000 ] - [ -0.0007433500000000, 0.0003479300000000, 0.0002941500000000 ] - [ -0.0017184500000000, 0.0001344200000000, 0.0014085800000000 ] - [ -0.0008342100000000, 0.0000296100000000, -0.0013439000000000 ] - [ -0.0071268900000000, -0.0028954400000000, 0.0024591100000000 ] - [ 0.0007433500000000, 0.0003479300000000, -0.0002941500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0138360000000000, -0.0191970100000000, 0.0173001000000000 ] - [ 0.0021215100000000, 0.0000851100000000, -0.0041619000000000 ] - [ 0.0007184000000000, -0.0003749500000000, 0.0008664600000000 ] - [ -0.0004078800000000, 0.0001259400000000, -0.0007703400000000 ] - [ 0.0139058500000000, 0.0194928000000000, 0.0173153500000000 ] - [ 0.0019110800000000, -0.0000676700000000, -0.0043421400000000 ] - [ -0.0002394100000000, -0.0001505400000000, -0.0009549000000000 ] - [ 0.0008895200000000, 0.0003472900000000, 0.0006458500000000 ] - [ -0.0019404800000000, 0.0014104900000000, -0.0036775100000000 ] - [ -0.0092371600000000, 0.0030486500000000, 0.0244283100000000 ] - [ 0.0003387400000000, -0.0008192700000000, 0.0007879100000000 ] - [ 0.0003359200000000, 0.0000428900000000, -0.0010918000000000 ] - [ -0.0098757900000000, -0.0032597400000000, 0.0258493400000000 ] - [ -0.0017247200000000, -0.0014097100000000, -0.0034504500000000 ] - [ 0.0001584500000000, 0.0008075200000000, 0.0009552300000000 ] - [ 0.0001744700000000, -0.0000288200000000, -0.0008945500000000 ] - [ 0.0002560300000000, 0.0001480400000000, 0.0010034800000000 ] - [ 0.0000650800000000, -0.0003154700000000, -0.0017310900000000 ] - [ 0.0003114300000000, 0.0004122400000000, -0.0017216900000000 ] - [ -0.0013484300000000, -0.0004490700000000, 0.0017631400000000 ] - [ -0.0001207800000000, -0.0004345200000000, 0.0014017600000000 ] - [ -0.0003033300000000, 0.0000169400000000, -0.0012976200000000 ] - [ -0.0009931500000000, 0.0007470100000000, 0.0022175800000000 ] - [ 0.0006730100000000, -0.0001150700000000, -0.0012957200000000 ] - [ -0.0004339500000000, 0.0010799900000000, 0.0027040500000000 ] - [ 0.0011806400000000, -0.0002948700000000, -0.0013202400000000 ] - [ 0.0006254400000000, -0.0001620000000000, 0.0021492600000000 ] - [ -0.0003643600000000, -0.0001871100000000, -0.0013401900000000 ] - [ 0.0015782100000000, 0.0005951900000000, -0.0017453800000000 ] - [ -0.0000671600000000, -0.0007659400000000, 0.0022268300000000 ] - [ 0.0002757900000000, -0.0001317300000000, 0.0017469600000000 ] - [ -0.0007249100000000, -0.0001098100000000, -0.0017704300000000 ] - [ 0.0053466500000000, 0.0226316000000000, 0.0205757700000000 ] - [ 0.0004214900000000, 0.0012382000000000, -0.0032491600000000 ] - [ 0.0004801700000000, 0.0002030900000000, 0.0005913200000000 ] - [ -0.0004253800000000, -0.0002237800000000, -0.0006539100000000 ] - [ 0.0051800500000000, -0.0228279700000000, 0.0202236200000000 ] - [ 0.0000195100000000, -0.0009744900000000, -0.0036589400000000 ] - [ -0.0000396900000000, -0.0000060700000000, -0.0010431100000000 ] - [ 0.0008806400000000, -0.0004376600000000, 0.0001497200000000 ] - [ -0.0020729300000000, -0.0025167600000000, -0.0033426100000000 ] - [ 0.0012083400000000, 0.0024643600000000, 0.0022208400000000 ] - [ 0.0001908200000000, -0.0001331400000000, 0.0011930700000000 ] - [ 0.0004014500000000, 0.0002024900000000, -0.0012862100000000 ] - [ 0.0016345300000000, -0.0027468700000000, 0.0026590400000000 ] - [ -0.0016648100000000, 0.0022369600000000, -0.0029238500000000 ] - [ -0.0001971200000000, 0.0003821200000000, 0.0015820900000000 ] - [ 0.0000138000000000, 0.0000473300000000, -0.0008726500000000 ] - [ -0.0163288700000000, -0.0000069900000000, -0.1933218900000000 ] - [ -0.0010867300000000, 0.0000578700000000, 0.0094756900000000 ] - [ -0.0002332000000000, 0.0000567800000000, -0.0001260500000000 ] - [ -0.0002380000000000, -0.0002164900000000, -0.0001070000000000 ] - [ 0.0001431400000000, 0.0101324600000000, 0.0295095900000000 ] - [ 0.0001084200000000, -0.0097999300000000, 0.0286481600000000 ] - [ -0.0009416700000000, 0.0000810800000000, -0.0014082200000000 ] - [ -0.0001407600000000, 0.0000752500000000, 0.0012152700000000 ] - [ -0.0008436100000000, 0.0006603400000000, -0.0030327500000000 ] - [ 0.0010863100000000, 0.0006380100000000, 0.0044451300000000 ] - [ -0.0001239700000000, -0.0008664800000000, 0.0008046400000000 ] - [ -0.0001255900000000, -0.0003874300000000, 0.0008051100000000 ] - [ 0.0016844700000000, -0.0060295700000000, 0.0026957800000000 ] - [ 0.0016995900000000, 0.0047212700000000, 0.0027295400000000 ] - [ -0.0005354000000000, 0.0006301300000000, -0.0016401200000000 ] - [ -0.0003058500000000, 0.0006205500000000, 0.0016020800000000 ] - [ -0.0020463500000000, 0.0020877100000000, -0.0019793600000000 ] - [ -0.0000133100000000, -0.0006609700000000, 0.0021145600000000 ] - [ -0.0037674100000000, 0.0013340700000000, -0.0003729000000000 ] - [ 0.0045447700000000, -0.0005713400000000, -0.0011136600000000 ] - [ -0.0015706000000000, -0.0025905000000000, -0.0013350000000000 ] - [ 0.0005208300000000, 0.0002002200000000, 0.0027608300000000 ] - [ 0.0040836100000000, 0.0010718200000000, -0.0004859900000000 ] - [ -0.0042120700000000, -0.0008152800000000, 0.0003235700000000 ] - [ 0.0043816700000000, -0.0016568800000000, 0.0011353200000000 ] - [ -0.0021105900000000, 0.0007377500000000, 0.0011492200000000 ] - [ -0.0043633900000000, 0.0014814500000000, 0.0032008000000000 ] - [ -0.0000486200000000, -0.0003486800000000, 0.0027800000000000 ] - [ -0.0026750700000000, -0.0002894600000000, 0.0004902400000000 ] - [ 0.0038036900000000, 0.0021018100000000, 0.0004862100000000 ] - [ -0.0036891700000000, -0.0019309400000000, 0.0024634200000000 ] - [ 0.0003921600000000, -0.0001438700000000, 0.0021271100000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020833900000000, -0.0030944700000000, -0.0007499300000000 ] - [ 0.0014167600000000, -0.0002772700000000, -0.0000690900000000 ] - [ -0.0036538800000000, 0.0004915500000000, 0.0029413500000000 ] - [ -0.0012171400000000, 0.0002736400000000, -0.0005282600000000 ] - [ 0.0019566300000000, 0.0031548200000000, -0.0009855700000000 ] - [ 0.0012720700000000, 0.0003009300000000, -0.0002678300000000 ] - [ -0.0010494500000000, -0.0002954000000000, -0.0007424600000000 ] - [ -0.0035136400000000, -0.0005218200000000, 0.0028079700000000 ] - [ 0.0007015700000000, 0.0001277400000000, -0.0010554100000000 ] - [ 0.0021668500000000, -0.0001884800000000, 0.0011535700000000 ] - [ -0.0039299300000000, -0.0018716700000000, -0.0014901300000000 ] - [ -0.0005833100000000, -0.0002329200000000, -0.0001030500000000 ] - [ 0.0023067900000000, 0.0001815800000000, 0.0013427900000000 ] - [ 0.0008465000000000, -0.0001498900000000, -0.0008527500000000 ] - [ -0.0041278600000000, 0.0018400200000000, -0.0013001500000000 ] - [ -0.0007599300000000, 0.0002418200000000, 0.0000891100000000 ] - [ -0.0022299600000000, -0.0033796600000000, 0.0012069600000000 ] - [ -0.0006133000000000, -0.0005906200000000, -0.0006842000000000 ] - [ 0.0013690500000000, 0.0013099700000000, -0.0002045500000000 ] - [ -0.0000425700000000, 0.0006737400000000, -0.0056261700000000 ] - [ -0.0026125600000000, 0.0031382900000000, 0.0016464900000000 ] - [ -0.0009663200000000, 0.0002934900000000, -0.0002636600000000 ] - [ 0.0006587500000000, -0.0003620600000000, -0.0051221100000000 ] - [ 0.0018030300000000, -0.0010355000000000, 0.0002004200000000 ] - [ -0.0015565400000000, 0.0000507800000000, -0.0002949500000000 ] - [ -0.0007430400000000, 0.0005929100000000, 0.0005983500000000 ] - [ 0.0511378300000000, 0.0220374700000000, -0.0154305200000000 ] - [ 0.0011049900000000, -0.0005355200000000, -0.0000540900000000 ] - [ -0.0003815300000000, -0.0002827100000000, 0.0001644400000000 ] - [ -0.0011925200000000, 0.0002567100000000, -0.0007234800000000 ] - [ 0.0488484100000000, -0.0214293900000000, -0.0149242900000000 ] - [ 0.0006836000000000, 0.0002433800000000, -0.0004905500000000 ] - [ 0.0082754700000000, -0.0035716900000000, 0.0021705700000000 ] - [ 0.0005569300000000, -0.0003302000000000, -0.0006412600000000 ] - [ -0.0018376900000000, -0.0001841700000000, 0.0008613400000000 ] - [ -0.0010181100000000, -0.0000038500000000, -0.0000799600000000 ] - [ 0.0079416600000000, 0.0039792400000000, 0.0018553900000000 ] - [ 0.0002004500000000, 0.0005969300000000, -0.0010848300000000 ] - [ -0.0006312300000000, -0.0002357500000000, -0.0004872800000000 ] - [ -0.0014429800000000, -0.0000571000000000, 0.0004607100000000 ] - [ 0.0011407000000000, -0.0003032000000000, -0.0007514400000000 ] - [ 0.0137307800000000, -0.0110971800000000, -0.0104660100000000 ] - [ -0.0040404500000000, 0.0013786900000000, -0.0011572200000000 ] - [ -0.0009378600000000, 0.0002226800000000, 0.0000593500000000 ] - [ 0.0139169400000000, 0.0106397100000000, -0.0097959800000000 ] - [ 0.0014953800000000, 0.0000420300000000, -0.0003607600000000 ] - [ -0.0043913200000000, -0.0011035100000000, -0.0007254100000000 ] - [ -0.0013291300000000, 0.0000230100000000, 0.0004585900000000 ] - [ -0.0033958600000000, 0.0000487300000000, -0.0008464600000000 ] - [ -0.0009809300000000, 0.0000696000000000, 0.0010812000000000 ] - [ 0.0021602200000000, -0.0000639000000000, 0.0001322500000000 ] - [ 0.0021383000000000, -0.0000748600000000, 0.0000997600000000 ] - [ -0.0014407300000000, -0.0018594200000000, 0.0016768000000000 ] - [ -0.0014585500000000, 0.0017456900000000, 0.0017072200000000 ] - [ 0.0086283600000000, 0.0000759900000000, 0.0005479200000000 ] - [ 0.0013749700000000, 0.0000747200000000, 0.0003138600000000 ] - [ -0.2083505000000000, 0.0002615400000000, 0.0464232300000000 ] - [ -0.0008360700000000, 0.0006307500000000, 0.0008264000000000 ] - [ 0.0021928500000000, -0.0004215700000000, -0.0000218300000000 ] - [ 0.0021908900000000, -0.0008536400000000, -0.0000392300000000 ] - [ -0.0010939900000000, -0.0003197500000000, 0.0027251500000000 ] - [ -0.0010059800000000, -0.0010178700000000, 0.0031448300000000 ] - [ 0.0035905700000000, 0.0006158500000000, -0.0007453000000000 ] - [ 0.0010056800000000, 0.0006366200000000, 0.0000810300000000 ] - [ 0.0332841800000000, 0.0118956800000000, 0.0002558000000000 ] - [ -0.0000296800000000, -0.0007400300000000, 0.0000550500000000 ] - [ -0.0014673000000000, 0.0017995700000000, -0.0049180200000000 ] - [ 0.0006523300000000, 0.0014862500000000, 0.0037964600000000 ] - [ 0.0347971000000000, -0.0129121300000000, 0.0007810200000000 ] - [ 0.0004532000000000, 0.0002642400000000, 0.0007060600000000 ] - [ 0.0001029200000000, -0.0010321400000000, 0.0045265300000000 ] - [ -0.0020054800000000, -0.0013311600000000, -0.0043198400000000 ] - [ 0.0000809400000000, 0.0013894000000000, 0.0035269800000000 ] - [ -0.0013572800000000, -0.0000976300000000, -0.0023618700000000 ] - [ 0.0054226700000000, 0.0044166000000000, 0.0002267300000000 ] - [ 0.0001637600000000, -0.0007364200000000, 0.0006955100000000 ] - [ -0.0018154900000000, 0.0005687700000000, -0.0029796000000000 ] - [ -0.0004300000000000, -0.0008600800000000, 0.0027806800000000 ] - [ 0.0059588400000000, -0.0048749600000000, -0.0004158200000000 ] - [ 0.0006577800000000, 0.0002584300000000, 0.0000334400000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0043936600000000, -0.0063632500000000, -0.0003740700000000 ] - [ -0.0005394000000000, 0.0000082300000000, 0.0007587300000000 ] - [ -0.0010778000000000, 0.0003905900000000, 0.0013381400000000 ] - [ -0.0002970400000000, 0.0004636100000000, 0.0000139900000000 ] - [ 0.0043936600000000, -0.0063632500000000, 0.0003740700000000 ] - [ 0.0005394000000000, 0.0000082300000000, -0.0007587300000000 ] - [ 0.0002970400000000, 0.0004636100000000, -0.0000139900000000 ] - [ 0.0010778000000000, 0.0003905900000000, -0.0013381400000000 ] - [ 0.0006446300000000, -0.0014121700000000, -0.0001984800000000 ] - [ -0.0005752200000000, -0.0031077000000000, 0.0026228600000000 ] - [ -0.0007049400000000, 0.0017641300000000, -0.0002916700000000 ] - [ 0.0000005500000000, 0.0000180200000000, -0.0001143200000000 ] - [ 0.0005752200000000, -0.0031077000000000, -0.0026228600000000 ] - [ -0.0006446300000000, -0.0014121700000000, 0.0001984800000000 ] - [ 0.0007049400000000, 0.0017641300000000, 0.0002916700000000 ] - [ -0.0000005500000000, 0.0000180200000000, 0.0001143200000000 ] - [ -0.0000990300000000, -0.0024882100000000, 0.0000933100000000 ] - [ -0.0001779900000000, -0.0002990100000000, -0.0004995300000000 ] - [ 0.0001432200000000, 0.0010002600000000, -0.0013260000000000 ] - [ -0.0005685200000000, 0.0055798100000000, -0.0029040900000000 ] - [ 0.0000990300000000, -0.0024882100000000, -0.0000933100000000 ] - [ 0.0001779900000000, -0.0002990100000000, 0.0004995300000000 ] - [ 0.0005685200000000, 0.0055798100000000, 0.0029040900000000 ] - [ -0.0001432200000000, 0.0010002600000000, 0.0013260000000000 ] - [ -0.0002731300000000, -0.0006191400000000, -0.0009095700000000 ] - [ 0.0000648100000000, -0.0001898300000000, 0.0003829500000000 ] - [ 0.0217316800000000, 0.0171904400000000, -0.0088371900000000 ] - [ 0.0000317700000000, -0.0000060100000000, -0.0002115700000000 ] - [ -0.0000648100000000, -0.0001898300000000, -0.0003829500000000 ] - [ 0.0002731300000000, -0.0006191400000000, 0.0009095700000000 ] - [ -0.0217316800000000, 0.0171904400000000, 0.0088371900000000 ] - [ -0.0000317700000000, -0.0000060100000000, 0.0002115700000000 ] - [ -0.0041308000000000, 0.0131100200000000, 0.0035843500000000 ] - [ -0.0001457700000000, -0.0002161300000000, -0.0001975800000000 ] - [ 0.0006624000000000, -0.0001438000000000, -0.0005471600000000 ] - [ -0.0001702000000000, 0.0000331100000000, 0.0003486000000000 ] - [ 0.0041308000000000, 0.0131100200000000, -0.0035843500000000 ] - [ 0.0001457700000000, -0.0002161300000000, 0.0001975800000000 ] - [ 0.0001702000000000, 0.0000331100000000, -0.0003486000000000 ] - [ -0.0006624000000000, -0.0001438000000000, 0.0005471600000000 ] - [ 0.0004282800000000, 0.0007408900000000, -0.0004148800000000 ] - [ -0.0021727200000000, 0.0291351900000000, 0.0188742500000000 ] - [ 0.0013942900000000, -0.0001613100000000, 0.0002192900000000 ] - [ 0.0001119100000000, 0.0000825700000000, -0.0001979300000000 ] - [ 0.0021727200000000, 0.0291351900000000, -0.0188742500000000 ] - [ -0.0004282800000000, 0.0007408900000000, 0.0004148800000000 ] - [ -0.0013942900000000, -0.0001613100000000, -0.0002192900000000 ] - [ -0.0001119100000000, 0.0000825700000000, 0.0001979300000000 ] - [ 0.0000000000000000, 0.0134723800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0024673100000000, 0.0000000000000000 ] - [ -0.0000289500000000, -0.0001926700000000, -0.0002371900000000 ] - [ 0.0000289500000000, -0.0001926700000000, 0.0002371900000000 ] - [ 0.0009039200000000, 0.0071938200000000, -0.0053261400000000 ] - [ -0.0009039200000000, 0.0071938200000000, 0.0053261400000000 ] - [ 0.0000000000000000, 0.0008085500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000187000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.1648593500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002370600000000, 0.0000000000000000 ] - [ -0.0002142900000000, -0.0003067300000000, 0.0002600200000000 ] - [ 0.0002142900000000, -0.0003067300000000, -0.0002600200000000 ] - [ 0.0003372400000000, -0.0001473300000000, 0.0117091300000000 ] - [ -0.0003372400000000, -0.0001473300000000, -0.0117091300000000 ] - [ 0.0000000000000000, 0.0031137600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004909100000000, 0.0000000000000000 ] - [ 0.0155502100000000, 0.0028040000000000, 0.0012035700000000 ] - [ 0.0002249500000000, -0.0005258500000000, -0.0001003600000000 ] - [ -0.0000618600000000, 0.0000215300000000, -0.0012188500000000 ] - [ 0.0010495100000000, 0.0005068000000000, 0.0010962100000000 ] - [ -0.0155502100000000, 0.0028040000000000, -0.0012035700000000 ] - [ -0.0002249500000000, -0.0005258500000000, 0.0001003600000000 ] - [ -0.0010495100000000, 0.0005068000000000, -0.0010962100000000 ] - [ 0.0000618600000000, 0.0000215300000000, 0.0012188500000000 ] - [ 0.0004871200000000, 0.0005328800000000, 0.0017172300000000 ] - [ 0.0012117700000000, -0.0001136500000000, -0.0011002700000000 ] - [ 0.0061475400000000, 0.0077564600000000, 0.0003159500000000 ] - [ -0.0006103200000000, 0.0000857800000000, 0.0003343600000000 ] - [ -0.0012117700000000, -0.0001136500000000, 0.0011002700000000 ] - [ -0.0004871200000000, 0.0005328800000000, -0.0017172300000000 ] - [ -0.0061475400000000, 0.0077564600000000, -0.0003159500000000 ] - [ 0.0006103200000000, 0.0000857800000000, -0.0003343600000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0046952900000000, 0.0064882200000000, 0.0006243400000000 ] - [ 0.0007126100000000, 0.0000141000000000, -0.0005658800000000 ] - [ 0.0008928400000000, -0.0004190800000000, -0.0011224700000000 ] - [ 0.0001303500000000, -0.0004796100000000, 0.0001880700000000 ] - [ -0.0046952900000000, 0.0064882200000000, -0.0006243400000000 ] - [ -0.0007126100000000, 0.0000141000000000, 0.0005658800000000 ] - [ -0.0001303500000000, -0.0004796100000000, -0.0001880700000000 ] - [ -0.0008928400000000, -0.0004190800000000, 0.0011224700000000 ] - [ -0.0008282800000000, 0.0014001000000000, -0.0000139800000000 ] - [ 0.0003921100000000, 0.0031123300000000, -0.0028097900000000 ] - [ 0.0008843400000000, -0.0017115000000000, 0.0001005300000000 ] - [ 0.0001632300000000, 0.0000034200000000, -0.0000869000000000 ] - [ -0.0003921100000000, 0.0031123300000000, 0.0028097900000000 ] - [ 0.0008282800000000, 0.0014001000000000, 0.0000139800000000 ] - [ -0.0008843400000000, -0.0017115000000000, -0.0001005300000000 ] - [ -0.0001632300000000, 0.0000034200000000, 0.0000869000000000 ] - [ 0.0004731500000000, 0.0021644500000000, -0.0005164300000000 ] - [ 0.0005384700000000, -0.0000063000000000, 0.0000659100000000 ] - [ -0.0005166400000000, -0.0006892800000000, 0.0008996000000000 ] - [ 0.0001440200000000, -0.0053087100000000, 0.0024241800000000 ] - [ -0.0004731500000000, 0.0021644500000000, 0.0005164300000000 ] - [ -0.0005384700000000, -0.0000063000000000, -0.0000659100000000 ] - [ -0.0001440200000000, -0.0053087100000000, -0.0024241800000000 ] - [ 0.0005166400000000, -0.0006892800000000, -0.0008996000000000 ] - [ -0.0000954900000000, 0.0009139900000000, 0.0013368800000000 ] - [ -0.0004360600000000, 0.0004827500000000, 0.0000428400000000 ] - [ -0.0209583900000000, -0.0173390100000000, 0.0090261900000000 ] - [ 0.0003495600000000, -0.0002902000000000, 0.0006600300000000 ] - [ 0.0004360600000000, 0.0004827500000000, -0.0000428400000000 ] - [ 0.0000954900000000, 0.0009139900000000, -0.0013368800000000 ] - [ 0.0209583900000000, -0.0173390100000000, -0.0090261900000000 ] - [ -0.0003495600000000, -0.0002902000000000, -0.0006600300000000 ] - [ 0.0042003900000000, -0.0119702300000000, -0.0036118300000000 ] - [ 0.0005231500000000, 0.0004453100000000, 0.0006033400000000 ] - [ -0.0010507300000000, -0.0000977900000000, 0.0009508900000000 ] - [ -0.0002196000000000, -0.0002675300000000, 0.0000463900000000 ] - [ -0.0042003900000000, -0.0119702300000000, 0.0036118300000000 ] - [ -0.0005231500000000, 0.0004453100000000, -0.0006033400000000 ] - [ 0.0002196000000000, -0.0002675300000000, -0.0000463900000000 ] - [ 0.0010507300000000, -0.0000977900000000, -0.0009508900000000 ] - [ -0.0008039900000000, -0.0010063700000000, 0.0000187000000000 ] - [ 0.0022580100000000, -0.0299530700000000, -0.0201908500000000 ] - [ -0.0010076200000000, 0.0004011800000000, -0.0006196000000000 ] - [ 0.0002828700000000, 0.0001553400000000, -0.0002081400000000 ] - [ -0.0022580100000000, -0.0299530700000000, 0.0201908500000000 ] - [ 0.0008039900000000, -0.0010063700000000, -0.0000187000000000 ] - [ 0.0010076200000000, 0.0004011800000000, 0.0006196000000000 ] - [ -0.0002828700000000, 0.0001553400000000, 0.0002081400000000 ] - [ 0.0000000000000000, -0.0133446700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0023438400000000, 0.0000000000000000 ] - [ 0.0000424500000000, 0.0000417600000000, 0.0002237200000000 ] - [ -0.0000424500000000, 0.0000417600000000, -0.0002237200000000 ] - [ -0.0008980800000000, -0.0074072000000000, 0.0054171400000000 ] - [ 0.0008980800000000, -0.0074072000000000, -0.0054171400000000 ] - [ 0.0000000000000000, -0.0006590600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001422900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.1651871700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0009868300000000, 0.0000000000000000 ] - [ 0.0002207300000000, -0.0009379000000000, -0.0002488500000000 ] - [ -0.0002207300000000, -0.0009379000000000, 0.0002488500000000 ] - [ -0.0003609200000000, -0.0011707000000000, -0.0117318900000000 ] - [ 0.0003609200000000, -0.0011707000000000, 0.0117318900000000 ] - [ 0.0000000000000000, -0.0018916100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007497900000000, 0.0000000000000000 ] - [ -0.0160591900000000, -0.0032724300000000, -0.0018197800000000 ] - [ -0.0007062500000000, 0.0000251700000000, -0.0005671300000000 ] - [ 0.0005300000000000, 0.0005011800000000, 0.0005148600000000 ] - [ -0.0005754400000000, -0.0000002400000000, -0.0017500500000000 ] - [ 0.0160591900000000, -0.0032724300000000, 0.0018197800000000 ] - [ 0.0007062500000000, 0.0000251700000000, 0.0005671300000000 ] - [ 0.0005754400000000, -0.0000002400000000, 0.0017500500000000 ] - [ -0.0005300000000000, 0.0005011800000000, -0.0005148600000000 ] - [ -0.0000198700000000, -0.0000369700000000, -0.0010492800000000 ] - [ -0.0007272700000000, 0.0006199300000000, 0.0017460900000000 ] - [ -0.0065368800000000, -0.0082432100000000, 0.0003276700000000 ] - [ 0.0001579900000000, -0.0005753200000000, 0.0003349000000000 ] - [ 0.0007272700000000, 0.0006199300000000, -0.0017460900000000 ] - [ 0.0000198700000000, -0.0000369700000000, 0.0010492800000000 ] - [ 0.0065368800000000, -0.0082432100000000, -0.0003276700000000 ] - [ -0.0001579900000000, -0.0005753200000000, -0.0003349000000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003620100000000, -0.0014063500000000, 0.0016534200000000 ] - [ 0.0006078600000000, 0.0001146000000000, -0.0014098800000000 ] - [ 0.0004286600000000, 0.0009984400000000, 0.0010449200000000 ] - [ -0.0003986100000000, -0.0003348700000000, -0.0007307600000000 ] - [ -0.0005181600000000, 0.0014135100000000, 0.0015115500000000 ] - [ 0.0004271700000000, -0.0000918800000000, -0.0016215900000000 ] - [ -0.0002382800000000, 0.0003127000000000, -0.0009156500000000 ] - [ 0.0006121900000000, -0.0010082900000000, 0.0008035900000000 ] - [ -0.0009609800000000, -0.0011576600000000, -0.0019927900000000 ] - [ 0.0018225900000000, 0.0024643200000000, 0.0018462600000000 ] - [ -0.0008449500000000, -0.0001102700000000, 0.0019915900000000 ] - [ 0.0003517800000000, 0.0000147200000000, -0.0016805100000000 ] - [ 0.0020089800000000, -0.0025076000000000, 0.0020980400000000 ] - [ -0.0007760900000000, 0.0011166000000000, -0.0018039800000000 ] - [ -0.0010307800000000, 0.0001379200000000, 0.0021435800000000 ] - [ 0.0001969700000000, -0.0000001700000000, -0.0014793900000000 ] - [ -0.0001862700000000, -0.0003037200000000, 0.0006214600000000 ] - [ 0.0000438700000000, -0.0003332700000000, -0.0009959000000000 ] - [ 0.0035501900000000, 0.0015786800000000, -0.0032981200000000 ] - [ -0.0057827700000000, -0.0031935000000000, 0.0011656300000000 ] - [ -0.0005468100000000, -0.0000198000000000, 0.0010129100000000 ] - [ -0.0003271600000000, 0.0000405100000000, -0.0005604100000000 ] - [ -0.0052266300000000, 0.0034783200000000, 0.0019234400000000 ] - [ 0.0038502500000000, -0.0012529800000000, -0.0028790400000000 ] - [ -0.0006626000000000, -0.0002836900000000, 0.0010600400000000 ] - [ 0.0003687900000000, 0.0005987400000000, -0.0007500400000000 ] - [ -0.0164587500000000, -0.0112402800000000, 0.0158550100000000 ] - [ -0.0026613100000000, 0.0000519200000000, -0.0035628600000000 ] - [ 0.0007453600000000, -0.0003077200000000, -0.0011687700000000 ] - [ -0.0002868600000000, 0.0005917000000000, 0.0005976900000000 ] - [ -0.0171436000000000, 0.0111031500000000, 0.0155663200000000 ] - [ -0.0029730100000000, -0.0003439400000000, -0.0039712900000000 ] - [ 0.0004667700000000, 0.0053297600000000, 0.0054929400000000 ] - [ 0.0018496600000000, -0.0013914400000000, -0.0049051600000000 ] - [ -0.0000757400000000, -0.0006574600000000, 0.0013780600000000 ] - [ -0.0004501100000000, 0.0002740900000000, -0.0007443200000000 ] - [ 0.0001469600000000, -0.0048333800000000, 0.0053519600000000 ] - [ 0.0014397500000000, 0.0015953500000000, -0.0052898400000000 ] - [ -0.0000636100000000, -0.0005120100000000, -0.0011360800000000 ] - [ 0.0003136900000000, 0.0004086000000000, 0.0009370200000000 ] - [ -0.0014898500000000, 0.0022156800000000, -0.0032077200000000 ] - [ -0.0070684100000000, 0.0246964600000000, 0.0360159300000000 ] - [ -0.0001353300000000, 0.0004376300000000, 0.0004095700000000 ] - [ 0.0003533500000000, 0.0000175700000000, -0.0008616400000000 ] - [ -0.0072807100000000, -0.0259801000000000, 0.0375400800000000 ] - [ -0.0010916300000000, -0.0024212200000000, -0.0028181500000000 ] - [ -0.0005198400000000, -0.0001881700000000, 0.0007883200000000 ] - [ -0.0000305000000000, 0.0002329600000000, -0.0004406700000000 ] - [ -0.0008849800000000, 0.0000858000000000, -0.0030120200000000 ] - [ -0.0007298300000000, 0.0000901800000000, 0.0044340100000000 ] - [ 0.0001998000000000, -0.0001944700000000, 0.0007897600000000 ] - [ 0.0002025600000000, 0.0000387000000000, 0.0008087600000000 ] - [ -0.0005769000000000, -0.0019939200000000, 0.0026908700000000 ] - [ -0.0005755700000000, 0.0018178900000000, 0.0027249300000000 ] - [ 0.0014417700000000, 0.0000846800000000, -0.0016271700000000 ] - [ 0.0001230300000000, 0.0000745100000000, 0.0016012300000000 ] - [ 0.0464286800000000, 0.0008236600000000, -0.2383283400000000 ] - [ 0.0008257000000000, 0.0006277900000000, 0.0086610900000000 ] - [ 0.0000347600000000, -0.0003893700000000, 0.0001329800000000 ] - [ 0.0000278200000000, -0.0008763300000000, 0.0001464300000000 ] - [ 0.0029425300000000, 0.0113062800000000, 0.0661274200000000 ] - [ 0.0029211100000000, -0.0121127000000000, 0.0643502500000000 ] - [ 0.0007461800000000, 0.0006417400000000, -0.0012060400000000 ] - [ -0.0000794800000000, 0.0006275700000000, 0.0008571800000000 ] - [ 0.0021485000000000, 0.0031287100000000, -0.0002080600000000 ] - [ -0.0002880100000000, -0.0003982100000000, 0.0016563600000000 ] - [ -0.0016795500000000, -0.0007879500000000, -0.0011606800000000 ] - [ 0.0025448200000000, 0.0019425400000000, -0.0004578700000000 ] - [ 0.0024702000000000, -0.0035776100000000, 0.0003696900000000 ] - [ 0.0002521900000000, -0.0000933100000000, 0.0023234100000000 ] - [ 0.0020857000000000, -0.0015074400000000, 0.0001713800000000 ] - [ -0.0021372400000000, 0.0012518500000000, -0.0004397500000000 ] - [ 0.0045894800000000, 0.0017580800000000, 0.0004603600000000 ] - [ -0.0064820000000000, -0.0023002400000000, -0.0005537400000000 ] - [ 0.0007505600000000, 0.0014357200000000, -0.0021873800000000 ] - [ 0.0000052600000000, -0.0005812000000000, 0.0026019400000000 ] - [ -0.0070971200000000, 0.0028218100000000, -0.0012641800000000 ] - [ 0.0040208300000000, -0.0012519100000000, -0.0001570600000000 ] - [ 0.0012980300000000, -0.0019565900000000, -0.0028377000000000 ] - [ 0.0004776700000000, 0.0001196100000000, 0.0019471300000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0271418100000000, -0.0210468100000000, -0.0041269300000000 ] - [ 0.0011118900000000, 0.0001931600000000, -0.0000840300000000 ] - [ 0.0164750700000000, -0.0107046000000000, -0.0151451100000000 ] - [ 0.0012373700000000, -0.0008348800000000, 0.0002709700000000 ] - [ -0.0034425900000000, 0.0015149200000000, -0.0008809100000000 ] - [ -0.0007719800000000, 0.0002824500000000, -0.0000373400000000 ] - [ -0.0014373400000000, -0.0002040200000000, 0.0005884700000000 ] - [ -0.0042560700000000, -0.0002015400000000, -0.0028298100000000 ] - [ -0.0011713800000000, -0.0000788900000000, -0.0005936500000000 ] - [ -0.0019932500000000, -0.0007453400000000, 0.0005649100000000 ] - [ -0.0042365300000000, 0.0011858400000000, 0.0015539000000000 ] - [ -0.0010457200000000, 0.0002223800000000, -0.0002472000000000 ] - [ 0.0023027000000000, 0.0005659700000000, -0.0006051300000000 ] - [ 0.0019573100000000, 0.0000599600000000, 0.0005902100000000 ] - [ -0.0005393400000000, 0.0101617100000000, -0.0027109100000000 ] - [ 0.0006737500000000, 0.0001639100000000, 0.0004750100000000 ] - [ 0.0099498400000000, 0.0061103200000000, 0.0006946200000000 ] - [ 0.0001772700000000, 0.0001522200000000, -0.0004786400000000 ] - [ 0.0018125900000000, 0.0000650500000000, -0.0006132800000000 ] - [ 0.0148207400000000, 0.0109466600000000, -0.0173715900000000 ] - [ -0.0024796800000000, -0.0000013100000000, -0.0000188900000000 ] - [ -0.0009269000000000, -0.0000467000000000, 0.0004084600000000 ] - [ -0.0034931200000000, 0.0006437700000000, -0.0020909700000000 ] - [ -0.0014586400000000, 0.0003886800000000, 0.0005919500000000 ] - [ -0.0017110200000000, -0.0001646700000000, 0.0006675000000000 ] - [ -0.0009883800000000, -0.0000049900000000, 0.0000594300000000 ] - [ -0.0043255800000000, -0.0008462300000000, 0.0015434200000000 ] - [ -0.0008394200000000, -0.0002615500000000, -0.0000287800000000 ] - [ 0.0007985800000000, 0.0003884000000000, -0.0004095000000000 ] - [ 0.0015561100000000, -0.0000989000000000, -0.0002678500000000 ] - [ 0.0132130500000000, 0.0034814400000000, 0.0023525200000000 ] - [ 0.0016000800000000, -0.0003877000000000, -0.0001665400000000 ] - [ 0.0035581500000000, -0.0020155900000000, 0.0021813700000000 ] - [ 0.0012971600000000, -0.0002221600000000, -0.0002848900000000 ] - [ 0.0010283400000000, 0.0006506100000000, 0.0016569800000000 ] - [ 0.0000719700000000, 0.0003929700000000, -0.0003573900000000 ] - [ -0.0019428000000000, -0.0027844000000000, -0.0030047500000000 ] - [ -0.0007969800000000, -0.0003267900000000, 0.0006175900000000 ] - [ -0.0007078200000000, -0.0001098500000000, 0.0002936500000000 ] - [ -0.0012955500000000, 0.0000403800000000, -0.0009504400000000 ] - [ -0.0010102000000000, 0.0002998500000000, -0.0008321600000000 ] - [ -0.0037489900000000, 0.0008963000000000, 0.0018812200000000 ] - [ -0.0014631400000000, -0.0011077300000000, 0.0016959900000000 ] - [ -0.0004480600000000, 0.0000413700000000, -0.0004034200000000 ] - [ 0.0199137600000000, -0.0002443100000000, 0.0051223700000000 ] - [ 0.0019358000000000, 0.0009414000000000, 0.0010006700000000 ] - [ 0.0248959300000000, 0.0088873800000000, 0.0045674200000000 ] - [ 0.0002377800000000, -0.0003363600000000, 0.0008369100000000 ] - [ 0.0027475400000000, -0.0041432100000000, -0.0017991500000000 ] - [ -0.0002894200000000, 0.0000040400000000, 0.0002579600000000 ] - [ -0.0000505300000000, -0.0006832300000000, -0.0042839100000000 ] - [ 0.0007828200000000, -0.0012643300000000, 0.0039637500000000 ] - [ 0.0007164600000000, -0.0006690400000000, 0.0041097400000000 ] - [ -0.0001320500000000, -0.0015473900000000, -0.0024336500000000 ] - [ 0.0410595600000000, -0.0070811100000000, 0.0039939500000000 ] - [ 0.0008795000000000, 0.0005737400000000, -0.0001744600000000 ] - [ 0.0345165800000000, 0.0167466900000000, 0.0023111300000000 ] - [ 0.0002035100000000, 0.0010938700000000, -0.0000230200000000 ] - [ 0.0003911300000000, 0.0001710900000000, -0.0022979000000000 ] - [ -0.0017146800000000, -0.0009284600000000, 0.0019075100000000 ] - [ -0.0001828900000000, -0.0003838600000000, 0.0043437800000000 ] - [ -0.0016027100000000, 0.0003322900000000, -0.0068237400000000 ] - [ 0.0056974800000000, 0.0069472500000000, -0.0010419500000000 ] - [ 0.0004155300000000, 0.0002482600000000, -0.0002411300000000 ] - [ -0.2032023500000000, -0.0090123000000000, 0.0177037400000000 ] - [ -0.0016932700000000, -0.0001684800000000, 0.0002050200000000 ] - [ 0.0010088700000000, -0.0014858800000000, 0.0003144800000000 ] - [ 0.0010444100000000, -0.0010299800000000, 0.0014069300000000 ] - [ 0.0090357700000000, -0.0014640200000000, 0.0007525500000000 ] - [ 0.0018546700000000, -0.0003531900000000, 0.0003555800000000 ] - [ 0.0023752800000000, 0.0002251500000000, 0.0001413100000000 ] - [ 0.0021366000000000, -0.0001607700000000, 0.0002523500000000 ] - [ 0.0024720500000000, 0.0002039400000000, 0.0006656800000000 ] - [ 0.0029571600000000, 0.0009101800000000, 0.0001103600000000 ] - [ 0.0056296000000000, 0.0013087300000000, 0.0000628400000000 ] - [ 0.0008514300000000, -0.0001983900000000, 0.0002104600000000 ] - [ -0.0025669100000000, -0.0000167200000000, -0.0001213400000000 ] - [ -0.0025427000000000, -0.0023627500000000, 0.0010940300000000 ] - [ -0.0032844000000000, -0.0013820900000000, -0.0007164300000000 ] - [ -0.0007506400000000, -0.0003318200000000, 0.0001180900000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0265536300000000, 0.0204276600000000, 0.0039689000000000 ] - [ -0.0009157100000000, -0.0001739200000000, 0.0002948400000000 ] - [ -0.0170178900000000, 0.0109967700000000, 0.0158804100000000 ] - [ -0.0014426200000000, 0.0008290300000000, -0.0000629000000000 ] - [ 0.0032951800000000, -0.0014584700000000, 0.0006752400000000 ] - [ 0.0006162200000000, -0.0002598300000000, -0.0001485900000000 ] - [ 0.0016015600000000, 0.0001801400000000, -0.0008012800000000 ] - [ 0.0044501200000000, 0.0001771400000000, 0.0026977400000000 ] - [ 0.0009969200000000, 0.0000705900000000, 0.0003849600000000 ] - [ 0.0018259900000000, 0.0007304500000000, -0.0007562700000000 ] - [ 0.0044317400000000, -0.0011988500000000, -0.0017757300000000 ] - [ 0.0012222200000000, -0.0002055800000000, 0.0000514000000000 ] - [ -0.0020976900000000, -0.0006021600000000, 0.0007914800000000 ] - [ -0.0017482800000000, -0.0000807900000000, -0.0003828200000000 ] - [ 0.0002992800000000, -0.0101335300000000, 0.0029353400000000 ] - [ -0.0008745100000000, -0.0001433300000000, -0.0002726000000000 ] - [ -0.0095587200000000, -0.0065237000000000, -0.0010779400000000 ] - [ 0.0001650000000000, -0.0004382200000000, 0.0000356200000000 ] - [ -0.0021474000000000, 0.0002349200000000, 0.0001884000000000 ] - [ -0.0151388500000000, -0.0105387900000000, 0.0168156900000000 ] - [ 0.0021085800000000, -0.0002685800000000, 0.0004539300000000 ] - [ 0.0005548000000000, -0.0002407400000000, 0.0000086300000000 ] - [ 0.0038480800000000, -0.0003546700000000, 0.0024628900000000 ] - [ 0.0018299800000000, -0.0000942000000000, -0.0001574800000000 ] - [ 0.0013368800000000, 0.0004564900000000, -0.0002448500000000 ] - [ 0.0006205700000000, 0.0003114400000000, 0.0003834700000000 ] - [ 0.0046896200000000, 0.0005184000000000, -0.0010911300000000 ] - [ 0.0012056800000000, -0.0000415100000000, 0.0004597300000000 ] - [ -0.0004604600000000, -0.0001121900000000, -0.0000152500000000 ] - [ -0.0012184000000000, 0.0003944200000000, -0.0001469900000000 ] - [ -0.0133901300000000, -0.0035066400000000, -0.0027901000000000 ] - [ -0.0019388400000000, 0.0000808500000000, -0.0002590000000000 ] - [ -0.0031349200000000, 0.0022271800000000, -0.0017466400000000 ] - [ -0.0008796600000000, 0.0004594700000000, 0.0006879900000000 ] - [ -0.0014402400000000, -0.0009088300000000, -0.0012776200000000 ] - [ -0.0004921000000000, -0.0006404800000000, 0.0007702900000000 ] - [ 0.0015607100000000, 0.0029953400000000, 0.0025703000000000 ] - [ 0.0004085000000000, 0.0005612800000000, -0.0010070100000000 ] - [ 0.0010913000000000, -0.0001349700000000, -0.0007022400000000 ] - [ 0.0016805600000000, -0.0002992000000000, 0.0005568500000000 ] - [ 0.0006339400000000, -0.0005447300000000, 0.0004142300000000 ] - [ 0.0033333300000000, -0.0011347900000000, -0.0022246000000000 ] - [ 0.0018068200000000, 0.0013932300000000, -0.0021142700000000 ] - [ 0.0008189800000000, 0.0002055400000000, 0.0000030100000000 ] - [ -0.0185472100000000, -0.0000776500000000, -0.0040321400000000 ] - [ -0.0015036300000000, -0.0011837800000000, -0.0006111200000000 ] - [ -0.0263984500000000, -0.0091328700000000, -0.0048362200000000 ] - [ -0.0006636100000000, 0.0005912900000000, -0.0004028800000000 ] - [ -0.0027721000000000, 0.0042504200000000, 0.0018182800000000 ] - [ 0.0002536400000000, 0.0001468900000000, -0.0002520300000000 ] - [ 0.0001034000000000, 0.0005600700000000, 0.0043554500000000 ] - [ -0.0007621300000000, 0.0011445100000000, -0.0040290700000000 ] - [ -0.0007248700000000, 0.0005060900000000, -0.0040651500000000 ] - [ 0.0001319300000000, 0.0013625700000000, 0.0023490200000000 ] - [ -0.0423269400000000, 0.0075721200000000, -0.0040573300000000 ] - [ -0.0008672100000000, -0.0004393200000000, 0.0001746500000000 ] - [ -0.0335526900000000, -0.0148964300000000, -0.0023159800000000 ] - [ -0.0002152700000000, 0.0001601200000000, 0.0000189000000000 ] - [ -0.0003723200000000, -0.0014672100000000, 0.0023482100000000 ] - [ 0.0017459600000000, -0.0003424600000000, -0.0019245900000000 ] - [ 0.0001612200000000, -0.0008682000000000, -0.0042756700000000 ] - [ 0.0015643600000000, -0.0015931400000000, 0.0067598800000000 ] - [ -0.0056790700000000, -0.0057210800000000, 0.0010026800000000 ] - [ -0.0003937600000000, 0.0010265400000000, 0.0002433900000000 ] - [ 0.2028945100000000, 0.0083302600000000, -0.0183886000000000 ] - [ 0.0012060500000000, -0.0003079200000000, -0.0008740500000000 ] - [ -0.0005354300000000, 0.0020030700000000, -0.0012094700000000 ] - [ -0.0005036100000000, 0.0015061500000000, -0.0019578400000000 ] - [ -0.0085544800000000, 0.0009510900000000, -0.0000934100000000 ] - [ -0.0013790600000000, -0.0001384700000000, 0.0003007800000000 ] - [ -0.0028769000000000, 0.0002611500000000, 0.0005502300000000 ] - [ -0.0026285000000000, 0.0006451900000000, 0.0003847600000000 ] - [ -0.0019922000000000, 0.0002872700000000, -0.0000019000000000 ] - [ -0.0024871700000000, -0.0004253800000000, 0.0005452100000000 ] - [ -0.0061116000000000, -0.0017501800000000, 0.0005983400000000 ] - [ -0.0013400800000000, -0.0002826900000000, 0.0004507100000000 ] - [ 0.0020508200000000, 0.0004657500000000, -0.0005583600000000 ] - [ 0.0020777100000000, 0.0028466700000000, -0.0017325500000000 ] - [ 0.0037663700000000, 0.0009489800000000, 0.0000810900000000 ] - [ 0.0012498600000000, -0.0001510800000000, -0.0007992600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0213473500000000, 0.0333613000000000, 0.0045625300000000 ] - [ -0.0001222200000000, 0.0001644500000000, 0.0013227200000000 ] - [ -0.0095322500000000, 0.0085666500000000, 0.0077130900000000 ] - [ -0.0007885000000000, 0.0020752000000000, -0.0007858100000000 ] - [ 0.0009134000000000, 0.0014100600000000, -0.0003182500000000 ] - [ 0.0000043900000000, 0.0001845500000000, -0.0000708100000000 ] - [ 0.0003616000000000, 0.0003179200000000, -0.0003509000000000 ] - [ 0.0007971100000000, 0.0006485000000000, 0.0006943300000000 ] - [ 0.0002187800000000, -0.0005130700000000, 0.0003218700000000 ] - [ 0.0004991900000000, -0.0007108300000000, -0.0009560200000000 ] - [ 0.0002691100000000, -0.0009636300000000, 0.0000280300000000 ] - [ 0.0001737500000000, -0.0001105300000000, 0.0000222000000000 ] - [ 0.0003948800000000, -0.0026744100000000, 0.0022577200000000 ] - [ 0.0002374500000000, -0.0019490800000000, 0.0000475300000000 ] - [ 0.0094845600000000, -0.0087896900000000, 0.0031927200000000 ] - [ 0.0002538700000000, 0.0001612000000000, -0.0011781300000000 ] - [ 0.0061398600000000, 0.0202806000000000, 0.0021582700000000 ] - [ 0.0005353800000000, 0.0003725700000000, -0.0012360200000000 ] - [ 0.0001372300000000, 0.0021779600000000, 0.0000842200000000 ] - [ 0.0099529100000000, 0.0256853500000000, -0.0259418100000000 ] - [ -0.0015596000000000, 0.0004120100000000, 0.0000479100000000 ] - [ -0.0003735400000000, -0.0000860300000000, 0.0003982900000000 ] - [ -0.0006803600000000, 0.0005025600000000, -0.0005295200000000 ] - [ -0.0001668100000000, 0.0003471000000000, 0.0004920600000000 ] - [ -0.0009395300000000, -0.0000555600000000, 0.0010151100000000 ] - [ -0.0006176600000000, 0.0000361300000000, -0.0001561100000000 ] - [ -0.0009520200000000, -0.0002048700000000, 0.0002484300000000 ] - [ 0.0001486800000000, -0.0001789600000000, 0.0000935000000000 ] - [ 0.0001185500000000, -0.0018512200000000, 0.0003137600000000 ] - [ 0.0001807500000000, -0.0003336100000000, -0.0011602600000000 ] - [ 0.0015225000000000, 0.0274820100000000, 0.0101938000000000 ] - [ -0.0002354700000000, 0.0003455300000000, 0.0007811000000000 ] - [ -0.0006812200000000, -0.0019497500000000, 0.0004372500000000 ] - [ -0.0004266600000000, -0.0001932100000000, -0.0005927200000000 ] - [ 0.0018883100000000, -0.0030239600000000, 0.0010061500000000 ] - [ 0.0007511800000000, -0.0010600300000000, 0.0003413000000000 ] - [ -0.0005962100000000, -0.0023302800000000, -0.0008952900000000 ] - [ -0.0006218500000000, -0.0001697100000000, 0.0002646800000000 ] - [ 0.0003616000000000, -0.0004464800000000, -0.0001487900000000 ] - [ -0.0002265300000000, -0.0014321200000000, -0.0012961700000000 ] - [ 0.0000431800000000, 0.0005571000000000, 0.0000930100000000 ] - [ -0.0019998800000000, 0.0012949900000000, 0.0012286200000000 ] - [ 0.0003506200000000, 0.0023989700000000, 0.0000272000000000 ] - [ -0.0003249700000000, 0.0004272900000000, -0.0006775200000000 ] - [ -0.0006160400000000, 0.0088743900000000, -0.0053018300000000 ] - [ 0.0013428700000000, 0.0004849900000000, -0.0004221600000000 ] - [ 0.0082005000000000, 0.0115063400000000, 0.0048794900000000 ] - [ -0.0002303900000000, 0.0004608300000000, 0.0014751400000000 ] - [ -0.0021441900000000, 0.0069410800000000, 0.0023450700000000 ] - [ 0.0002858100000000, 0.0002863000000000, -0.0004308400000000 ] - [ -0.0008495500000000, -0.0002373400000000, 0.0008232300000000 ] - [ -0.0015139300000000, 0.0005089100000000, -0.0010695100000000 ] - [ -0.0028713100000000, 0.0001380400000000, -0.0018656800000000 ] - [ -0.0010392500000000, 0.0000383000000000, 0.0005242700000000 ] - [ -0.0098279600000000, 0.0027264600000000, -0.0016808000000000 ] - [ 0.0001136500000000, -0.0005214400000000, 0.0001087400000000 ] - [ 0.0124156500000000, 0.0036879000000000, 0.0033525400000000 ] - [ -0.0005028800000000, 0.0003508000000000, -0.0001567800000000 ] - [ 0.0012736100000000, -0.0003687500000000, -0.0017261200000000 ] - [ 0.0015734400000000, -0.0008576600000000, 0.0010234300000000 ] - [ 0.0011367300000000, -0.0003398000000000, 0.0015019500000000 ] - [ -0.0003194000000000, -0.0009935600000000, -0.0025484500000000 ] - [ 0.0046043700000000, 0.0086042400000000, -0.0016998200000000 ] - [ -0.0004957600000000, 0.0009568300000000, 0.0003516700000000 ] - [ -0.0093978900000000, -0.1810547200000000, -0.0032241300000000 ] - [ -0.0001680100000000, -0.0004907900000000, -0.0001942800000000 ] - [ -0.0010156400000000, 0.0019320400000000, -0.0104229600000000 ] - [ -0.0015128800000000, 0.0019028000000000, 0.0107885200000000 ] - [ 0.0014437900000000, -0.0014094600000000, 0.0004265100000000 ] - [ 0.0003465700000000, -0.0003689000000000, 0.0003246700000000 ] - [ -0.0002238800000000, -0.0002825700000000, 0.0003825200000000 ] - [ 0.0001604400000000, -0.0003740000000000, 0.0001605100000000 ] - [ 0.0001914600000000, 0.0010468400000000, 0.0001431100000000 ] - [ 0.0009055900000000, 0.0010094900000000, 0.0005345400000000 ] - [ 0.0012838200000000, 0.0033316300000000, 0.0005785500000000 ] - [ -0.0001916000000000, -0.0001552900000000, 0.0003503000000000 ] - [ 0.0023626500000000, 0.0080090400000000, 0.0029888700000000 ] - [ -0.0000023000000000, 0.0080429600000000, -0.0048277500000000 ] - [ 0.0014018000000000, 0.0130962300000000, -0.0011016300000000 ] - [ 0.0003338600000000, 0.0033348400000000, 0.0005159000000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0225054400000000, -0.0344902100000000, -0.0049931800000000 ] - [ 0.0003007500000000, -0.0001429900000000, -0.0011109500000000 ] - [ 0.0091868700000000, -0.0085115300000000, -0.0072925100000000 ] - [ 0.0006426900000000, -0.0020936100000000, 0.0010097300000000 ] - [ -0.0010876800000000, -0.0013903800000000, 0.0001228300000000 ] - [ -0.0001704800000000, -0.0001641900000000, -0.0001326700000000 ] - [ -0.0001933300000000, -0.0003365800000000, 0.0001533700000000 ] - [ -0.0006361000000000, -0.0006773800000000, -0.0009007600000000 ] - [ -0.0003976600000000, 0.0004837400000000, -0.0005188300000000 ] - [ -0.0006870200000000, 0.0006841000000000, 0.0007569800000000 ] - [ -0.0000813500000000, 0.0009792700000000, -0.0002078100000000 ] - [ -0.0000027100000000, 0.0001205200000000, -0.0002248600000000 ] - [ -0.0002514700000000, 0.0025998400000000, -0.0020825000000000 ] - [ -0.0000653900000000, 0.0019091300000000, 0.0001716700000000 ] - [ -0.0095472000000000, 0.0088564800000000, -0.0029748900000000 ] - [ -0.0004185800000000, -0.0001549100000000, 0.0013740300000000 ] - [ -0.0062482800000000, -0.0219572300000000, -0.0021805500000000 ] - [ -0.0001816900000000, -0.0006627200000000, 0.0008016600000000 ] - [ -0.0005005500000000, -0.0018849400000000, -0.0005369400000000 ] - [ -0.0100726500000000, -0.0251894500000000, 0.0247356700000000 ] - [ 0.0012039600000000, -0.0006998700000000, 0.0003759100000000 ] - [ 0.0000037900000000, -0.0002069400000000, 0.0000303700000000 ] - [ 0.0010554300000000, -0.0002132800000000, 0.0009661300000000 ] - [ 0.0005295000000000, -0.0000496900000000, -0.0000618200000000 ] - [ 0.0005720700000000, 0.0003565300000000, -0.0005795600000000 ] - [ 0.0002515300000000, 0.0002688000000000, 0.0005864300000000 ] - [ 0.0013242600000000, -0.0000950700000000, 0.0001510600000000 ] - [ 0.0002146600000000, -0.0001139700000000, 0.0003357000000000 ] - [ 0.0002468800000000, 0.0021302300000000, -0.0007660400000000 ] - [ 0.0001743700000000, 0.0005621400000000, 0.0007254400000000 ] - [ -0.0013653200000000, -0.0262108500000000, -0.0100125200000000 ] - [ -0.0001358000000000, -0.0006441100000000, -0.0011917300000000 ] - [ 0.0010611500000000, 0.0022624900000000, -0.0000386800000000 ] - [ 0.0008199200000000, 0.0004319000000000, 0.0010006100000000 ] - [ -0.0022357300000000, 0.0027985000000000, -0.0006346900000000 ] - [ -0.0011363700000000, 0.0008233400000000, 0.0000657600000000 ] - [ 0.0001889700000000, 0.0026036300000000, 0.0005077300000000 ] - [ 0.0002248300000000, 0.0004045200000000, -0.0006708300000000 ] - [ 0.0000279300000000, 0.0002033500000000, -0.0002510300000000 ] - [ 0.0006230400000000, 0.0011895300000000, 0.0008963500000000 ] - [ -0.0004377500000000, -0.0008025600000000, -0.0005016300000000 ] - [ 0.0015983000000000, -0.0015293200000000, -0.0016256900000000 ] - [ 0.0000381900000000, -0.0021540300000000, -0.0004320800000000 ] - [ 0.0007148900000000, -0.0001895000000000, 0.0002709000000000 ] - [ 0.0010025000000000, -0.0090548400000000, 0.0057211800000000 ] - [ -0.0009531200000000, -0.0007275800000000, 0.0008305000000000 ] - [ -0.0088259000000000, -0.0112999300000000, -0.0046525600000000 ] - [ -0.0001681400000000, -0.0002155100000000, -0.0010559900000000 ] - [ 0.0022185400000000, -0.0067961600000000, -0.0023337500000000 ] - [ -0.0002869700000000, -0.0001493700000000, 0.0004390300000000 ] - [ 0.0008240400000000, 0.0001014300000000, -0.0008137400000000 ] - [ 0.0014895100000000, -0.0006606000000000, 0.0010871400000000 ] - [ 0.0028841000000000, -0.0002915100000000, 0.0018814300000000 ] - [ 0.0010298500000000, -0.0001752500000000, -0.0005194800000000 ] - [ 0.0097982500000000, -0.0025017400000000, 0.0017203100000000 ] - [ -0.0001077500000000, 0.0006654300000000, -0.0001043500000000 ] - [ -0.0123859800000000, -0.0024165700000000, -0.0033566900000000 ] - [ 0.0005026700000000, 0.0008896100000000, 0.0001545000000000 ] - [ -0.0012582100000000, -0.0008783500000000, 0.0017381700000000 ] - [ -0.0015625800000000, -0.0003818500000000, -0.0010196300000000 ] - [ -0.0011068400000000, -0.0008971500000000, -0.0015217900000000 ] - [ 0.0003496300000000, -0.0002412900000000, 0.0025789200000000 ] - [ -0.0046883700000000, -0.0074007900000000, 0.0016915000000000 ] - [ 0.0004920200000000, 0.0002935900000000, -0.0003498100000000 ] - [ 0.0079325000000000, 0.1812402300000000, 0.0028999700000000 ] - [ -0.0003285800000000, -0.0000255400000000, -0.0004663500000000 ] - [ 0.0015183100000000, -0.0014482300000000, 0.0097470000000000 ] - [ 0.0019781400000000, -0.0014785200000000, -0.0115224800000000 ] - [ -0.0009663100000000, 0.0009307100000000, 0.0002337100000000 ] - [ 0.0001477700000000, -0.0001271200000000, 0.0003317800000000 ] - [ -0.0002493600000000, 0.0007785200000000, 0.0002580700000000 ] - [ -0.0006328200000000, 0.0008708800000000, 0.0005181700000000 ] - [ 0.0002998000000000, -0.0005571100000000, 0.0005099600000000 ] - [ -0.0004138000000000, -0.0005249800000000, 0.0001328500000000 ] - [ -0.0017659200000000, -0.0038432200000000, 0.0000806300000000 ] - [ -0.0002719800000000, -0.0003290500000000, 0.0003037700000000 ] - [ -0.0028566800000000, -0.0075262700000000, -0.0036119100000000 ] - [ -0.0004852300000000, -0.0074901900000000, 0.0040834500000000 ] - [ -0.0009470600000000, -0.0136246000000000, 0.0004551100000000 ] - [ 0.0001376400000000, -0.0038097600000000, -0.0011841800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0075878500000000, 0.0068265800000000, 0.0156242100000000 ] - [ -0.0013060200000000, 0.0009138500000000, -0.0043049400000000 ] - [ -0.0140285300000000, 0.0092165900000000, 0.0326990100000000 ] - [ -0.0020953600000000, 0.0013881900000000, -0.0020655900000000 ] - [ -0.0008413500000000, 0.0003584000000000, 0.0018270300000000 ] - [ 0.0002876700000000, -0.0000947500000000, -0.0015289100000000 ] - [ 0.0003572200000000, -0.0002705400000000, -0.0006918800000000 ] - [ -0.0004563800000000, 0.0009040600000000, 0.0006991900000000 ] - [ -0.0006581300000000, 0.0002019400000000, -0.0011083200000000 ] - [ 0.0005308500000000, -0.0004666300000000, 0.0007227100000000 ] - [ -0.0001373300000000, 0.0005223800000000, 0.0004323100000000 ] - [ -0.0001393900000000, -0.0001152300000000, -0.0008827400000000 ] - [ -0.0016408900000000, 0.0018241900000000, 0.0020754400000000 ] - [ 0.0019524100000000, -0.0020596800000000, -0.0017554000000000 ] - [ -0.0021305900000000, 0.0025891800000000, 0.0028167600000000 ] - [ 0.0001444800000000, -0.0000478100000000, -0.0017955400000000 ] - [ 0.0003255700000000, -0.0020826000000000, 0.0108030700000000 ] - [ -0.0002930600000000, -0.0001696800000000, -0.0043862700000000 ] - [ -0.0015173600000000, -0.0013935800000000, -0.0010801100000000 ] - [ -0.0133071700000000, -0.0229853200000000, 0.0503031900000000 ] - [ -0.0007417400000000, -0.0001490000000000, 0.0012366200000000 ] - [ 0.0000453400000000, -0.0001118900000000, -0.0008241300000000 ] - [ -0.0003809800000000, -0.0002752300000000, 0.0011180400000000 ] - [ 0.0004554500000000, 0.0002942800000000, -0.0004630700000000 ] - [ -0.0000889300000000, 0.0004593900000000, 0.0010405500000000 ] - [ -0.0005074400000000, -0.0000740700000000, -0.0005831000000000 ] - [ 0.0000156600000000, -0.0004247900000000, 0.0008600700000000 ] - [ -0.0000205100000000, -0.0001395900000000, -0.0005272500000000 ] - [ 0.0019926100000000, 0.0026880000000000, -0.0027482800000000 ] - [ -0.0013381700000000, -0.0019506400000000, 0.0023095000000000 ] - [ 0.0004840500000000, 0.0076127300000000, 0.0122390400000000 ] - [ 0.0001394900000000, 0.0000309100000000, -0.0021228600000000 ] - [ 0.0004666500000000, 0.0003015800000000, 0.0015954700000000 ] - [ -0.0002521500000000, 0.0001997900000000, -0.0014141000000000 ] - [ 0.0005219200000000, -0.0005604600000000, 0.0021967300000000 ] - [ -0.0005055600000000, -0.0003575700000000, -0.0010901500000000 ] - [ -0.0006722600000000, 0.0005060200000000, 0.0010851900000000 ] - [ 0.0000156700000000, 0.0001947200000000, -0.0011453300000000 ] - [ 0.0005840000000000, 0.0000879100000000, -0.0012176800000000 ] - [ -0.0002351500000000, -0.0003242000000000, 0.0007953100000000 ] - [ -0.0013969600000000, -0.0004576800000000, -0.0017427200000000 ] - [ 0.0006247300000000, 0.0008866000000000, 0.0012240400000000 ] - [ -0.0000841000000000, -0.0003737900000000, 0.0019773300000000 ] - [ -0.0004929000000000, 0.0003050000000000, -0.0016448600000000 ] - [ 0.0103806800000000, -0.0037258000000000, 0.0164097700000000 ] - [ 0.0028626600000000, 0.0004503800000000, -0.0031702700000000 ] - [ 0.0064213300000000, 0.0064989000000000, 0.0097954300000000 ] - [ 0.0018627100000000, 0.0000420800000000, -0.0035284400000000 ] - [ 0.0001320100000000, -0.0004297700000000, -0.0016272600000000 ] - [ -0.0001787300000000, 0.0000833600000000, 0.0024314200000000 ] - [ -0.0020513000000000, -0.0004895600000000, -0.0008230500000000 ] - [ 0.0019371400000000, -0.0010893800000000, -0.0000154800000000 ] - [ 0.0055951900000000, -0.0011113100000000, 0.0007830200000000 ] - [ -0.0041898400000000, 0.0016486500000000, 0.0008249800000000 ] - [ 0.0009794000000000, -0.0026856600000000, 0.0028435000000000 ] - [ -0.0000786500000000, 0.0000447800000000, 0.0024513100000000 ] - [ 0.0004139000000000, 0.0021489500000000, 0.0000583400000000 ] - [ 0.0003967800000000, 0.0008810900000000, 0.0019813200000000 ] - [ -0.0042016600000000, -0.0020818500000000, -0.0001545900000000 ] - [ 0.0045939800000000, 0.0002166900000000, -0.0007728000000000 ] - [ 0.0032112500000000, 0.0007667800000000, 0.0001573600000000 ] - [ -0.0026480300000000, -0.0020405700000000, -0.0008908800000000 ] - [ 0.0000999500000000, 0.0006633900000000, -0.0025376400000000 ] - [ -0.0003741000000000, 0.0006368300000000, 0.0022829500000000 ] - [ 0.0176374100000000, -0.0033923600000000, -0.2327115200000000 ] - [ 0.0003034200000000, -0.0000995100000000, 0.0078858100000000 ] - [ -0.0014853400000000, -0.0111584400000000, 0.0379072900000000 ] - [ -0.0005115900000000, 0.0100796600000000, 0.0367106900000000 ] - [ 0.0006611000000000, -0.0003429500000000, -0.0009842900000000 ] - [ 0.0002659800000000, -0.0002440300000000, 0.0017524700000000 ] - [ -0.0000338300000000, 0.0003143900000000, 0.0006926700000000 ] - [ -0.0001735000000000, 0.0000623500000000, 0.0009860900000000 ] - [ 0.0005670700000000, 0.0000703900000000, 0.0002911000000000 ] - [ 0.0000297400000000, 0.0004394300000000, 0.0006058300000000 ] - [ 0.0000339600000000, -0.0005006500000000, -0.0006209100000000 ] - [ -0.0001189500000000, -0.0002676900000000, 0.0013486400000000 ] - [ 0.0011785800000000, 0.0047283200000000, 0.0036856800000000 ] - [ -0.0000158100000000, -0.0030609800000000, 0.0037098300000000 ] - [ 0.0006285100000000, -0.0010680800000000, -0.0026732400000000 ] - [ -0.0002189300000000, 0.0005845800000000, 0.0043572800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0078024800000000, -0.0070749500000000, -0.0156143700000000 ] - [ 0.0014354300000000, -0.0008750100000000, 0.0044826800000000 ] - [ 0.0130188100000000, -0.0087928500000000, -0.0313052500000000 ] - [ 0.0019485100000000, -0.0014535400000000, 0.0022525500000000 ] - [ 0.0006717100000000, -0.0003395900000000, -0.0019971700000000 ] - [ -0.0004723700000000, 0.0001141800000000, 0.0013267800000000 ] - [ -0.0001749900000000, 0.0002507300000000, 0.0005043900000000 ] - [ 0.0006149600000000, -0.0009322400000000, -0.0009395200000000 ] - [ 0.0004787400000000, -0.0002209200000000, 0.0009169700000000 ] - [ -0.0007123600000000, 0.0004573600000000, -0.0009513800000000 ] - [ 0.0002927500000000, -0.0004957400000000, -0.0005882500000000 ] - [ 0.0003239000000000, 0.0001319900000000, 0.0006789500000000 ] - [ 0.0017800900000000, -0.0018220300000000, -0.0018317100000000 ] - [ -0.0018085600000000, 0.0020787300000000, 0.0019483900000000 ] - [ 0.0018819000000000, -0.0024704500000000, -0.0026854000000000 ] - [ -0.0002977200000000, 0.0000523300000000, 0.0020018200000000 ] - [ 0.0000429400000000, 0.0015241400000000, -0.0110156800000000 ] - [ 0.0006721400000000, -0.0000925100000000, 0.0039696500000000 ] - [ 0.0011397200000000, 0.0016286000000000, 0.0006661300000000 ] - [ 0.0138789000000000, 0.0244384500000000, -0.0527792600000000 ] - [ 0.0003745800000000, -0.0001442100000000, -0.0008282900000000 ] - [ -0.0004000000000000, -0.0001879000000000, 0.0012554700000000 ] - [ 0.0007546300000000, 0.0005645400000000, -0.0006516700000000 ] - [ -0.0000968400000000, 0.0000010700000000, 0.0008788700000000 ] - [ -0.0002772100000000, -0.0001581800000000, -0.0005839200000000 ] - [ 0.0001466700000000, 0.0003726300000000, 0.0009965500000000 ] - [ 0.0003631000000000, 0.0001210400000000, -0.0004556500000000 ] - [ 0.0003750600000000, -0.0001582700000000, 0.0009564000000000 ] - [ -0.0015994700000000, -0.0023494800000000, 0.0023136300000000 ] - [ 0.0017452000000000, 0.0023120200000000, -0.0027691300000000 ] - [ -0.0007946900000000, -0.0077407000000000, -0.0126164300000000 ] - [ -0.0005203900000000, -0.0003536700000000, 0.0016782600000000 ] - [ -0.0000840100000000, -0.0000442000000000, -0.0012160700000000 ] - [ 0.0006310700000000, 0.0000494900000000, 0.0018230400000000 ] - [ -0.0008929700000000, 0.0003285900000000, -0.0017581800000000 ] - [ 0.0001192400000000, 0.0001186800000000, 0.0014708400000000 ] - [ 0.0002758600000000, -0.0002385500000000, -0.0014410800000000 ] - [ -0.0004095300000000, 0.0000483900000000, 0.0007329900000000 ] - [ -0.0001873100000000, -0.0003297600000000, 0.0008225400000000 ] - [ 0.0006358900000000, 0.0000715500000000, -0.0012216300000000 ] - [ 0.0009793500000000, 0.0002130500000000, 0.0013323300000000 ] - [ -0.0010217400000000, -0.0011483700000000, -0.0016574700000000 ] - [ 0.0004610400000000, 0.0006059700000000, -0.0023403400000000 ] - [ 0.0009028900000000, -0.0000586700000000, 0.0012323800000000 ] - [ -0.0094731200000000, 0.0034164900000000, -0.0154502900000000 ] - [ -0.0025341500000000, -0.0007054600000000, 0.0035651800000000 ] - [ -0.0070389800000000, -0.0064235500000000, -0.0096422400000000 ] - [ -0.0021972500000000, 0.0002066900000000, 0.0039113400000000 ] - [ -0.0001342300000000, 0.0005894400000000, 0.0016698500000000 ] - [ 0.0001957800000000, 0.0000487700000000, -0.0024266100000000 ] - [ 0.0020127200000000, 0.0003494900000000, 0.0007782400000000 ] - [ -0.0019869900000000, 0.0009808100000000, 0.0000357500000000 ] - [ -0.0055230800000000, 0.0009477300000000, -0.0008362900000000 ] - [ 0.0042558500000000, -0.0018223700000000, -0.0008183800000000 ] - [ -0.0008172500000000, 0.0028361500000000, -0.0028276300000000 ] - [ 0.0000454700000000, 0.0001093700000000, -0.0024525500000000 ] - [ -0.0006261700000000, -0.0008760200000000, -0.0001286800000000 ] - [ -0.0003628900000000, 0.0004103300000000, -0.0019738000000000 ] - [ 0.0041466500000000, 0.0007727700000000, 0.0001307100000000 ] - [ -0.0046660500000000, -0.0015215300000000, 0.0008311100000000 ] - [ -0.0031192300000000, -0.0019925000000000, -0.0001484400000000 ] - [ 0.0027106600000000, 0.0008022700000000, 0.0009278800000000 ] - [ -0.0000864200000000, 0.0006565600000000, 0.0024969000000000 ] - [ 0.0003551000000000, 0.0006279200000000, -0.0022783800000000 ] - [ -0.0184883200000000, 0.0027235300000000, 0.2326182400000000 ] - [ -0.0007739800000000, -0.0003799900000000, -0.0085257000000000 ] - [ 0.0018726100000000, 0.0111542000000000, -0.0373967100000000 ] - [ 0.0010236600000000, -0.0100919500000000, -0.0385941400000000 ] - [ -0.0001880700000000, -0.0001527200000000, 0.0016450500000000 ] - [ 0.0002111400000000, -0.0002495800000000, -0.0010881400000000 ] - [ -0.0004437300000000, 0.0001801700000000, -0.0000476300000000 ] - [ -0.0002996200000000, 0.0004294300000000, -0.0003044700000000 ] - [ -0.0000857300000000, 0.0004260900000000, 0.0003519900000000 ] - [ 0.0004519400000000, 0.0000489900000000, 0.0000742000000000 ] - [ -0.0005011900000000, -0.0000063600000000, 0.0012820200000000 ] - [ -0.0003591300000000, -0.0002229800000000, -0.0006825500000000 ] - [ -0.0016527600000000, -0.0041823400000000, -0.0043565000000000 ] - [ -0.0004488000000000, 0.0035387200000000, -0.0043308200000000 ] - [ -0.0001607900000000, 0.0004909800000000, 0.0020086400000000 ] - [ 0.0006889700000000, -0.0011213100000000, -0.0050109100000000 ]