# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/102a370c-1d29-4d91-868e-67eb9c73b9df/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 Na2GeF6 / P321 (150) / materials id 17297](https://mdr.nims.go.jp/datasets/53187ca3-88fe-4608-954e-c35c693d2fe3) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P321" number: 150 Hall_symbol: "P 3 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.103757780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.551878890000000, 7.884085510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.121095190000000 ] # c points: - symbol: F # 1 coordinates: [ 0.810809720000000, 0.913827690000000, 0.298473510000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.103017970000000, 0.189190280000000, 0.298473510000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.086172310000000, 0.896982030000000, 0.298473510000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.189190280000000, 0.103017970000000, 0.701526490000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.896982030000000, 0.086172310000000, 0.701526490000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.913827690000000, 0.810809720000000, 0.701526490000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.593261700000000, 0.447486530000000, 0.791759980000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.854224830000000, 0.406738300000000, 0.791759980000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.552513470000000, 0.145775170000000, 0.791759980000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.775698760000000, 0.522017270000000, 0.198525060000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.746318510000000, 0.224301240000000, 0.198525060000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.477982730000000, 0.253681490000000, 0.198525060000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.224301240000000, 0.746318510000000, 0.801474940000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.253681490000000, 0.477982730000000, 0.801474940000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.522017270000000, 0.775698760000000, 0.801474940000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.447486530000000, 0.593261700000000, 0.208240020000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.145775170000000, 0.552513470000000, 0.208240020000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.406738300000000, 0.854224830000000, 0.208240020000000 ] mass: 18.998403 - symbol: Na # 19 coordinates: [ 0.374672260000000, 0.374672260000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.625327740000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.625327740000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.709523690000000, 0.709523690000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.290476310000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.000000000000000, 0.290476310000000, 0.000000000000000 ] mass: 22.989769 - symbol: Ge # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.995434120000000 ] mass: 72.640000 - symbol: Ge # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.004565880000000 ] mass: 72.640000 - symbol: Ge # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.109844750285085, 0.063418896125088, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.126837792250176, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.195270730751638 ] # c*unit_cell: lattice: - [ 9.103757780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.551878890000000, 7.884085510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.121095190000000 ] # c points: - symbol: F # 1 coordinates: [ 0.810809720000000, 0.913827690000000, 0.298473510000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.103017970000000, 0.189190280000000, 0.298473510000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.086172310000000, 0.896982030000000, 0.298473510000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.189190280000000, 0.103017970000000, 0.701526490000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.896982030000000, 0.086172310000000, 0.701526490000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.913827690000000, 0.810809720000000, 0.701526490000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.593261700000000, 0.447486530000000, 0.791759980000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.854224830000000, 0.406738300000000, 0.791759980000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.552513470000000, 0.145775170000000, 0.791759980000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.775698760000000, 0.522017270000000, 0.198525060000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.746318510000000, 0.224301240000000, 0.198525060000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.477982730000000, 0.253681490000000, 0.198525060000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.224301240000000, 0.746318510000000, 0.801474940000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.253681490000000, 0.477982730000000, 0.801474940000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.522017270000000, 0.775698760000000, 0.801474940000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.447486530000000, 0.593261700000000, 0.208240020000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.145775170000000, 0.552513470000000, 0.208240020000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.406738300000000, 0.854224830000000, 0.208240020000000 ] mass: 18.998403 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.374672260000000, 0.374672260000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.625327740000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.625327740000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.709523690000000, 0.709523690000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.290476310000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.000000000000000, 0.290476310000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 24 - symbol: Ge # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.995434120000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.004565880000000 ] mass: 72.640000 reduced_to: 26 - symbol: Ge # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 27supercell: lattice: - [ 9.103757780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.551878890000000, 7.884085510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.242190380000000 ] # c points: - symbol: F # 1 coordinates: [ 0.810809720000000, 0.913827690000000, 0.149236755000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.810809720000000, 0.913827690000000, 0.649236755000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.103017970000000, 0.189190280000000, 0.149236755000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.103017970000000, 0.189190280000000, 0.649236755000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.086172310000000, 0.896982030000000, 0.149236755000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.086172310000000, 0.896982030000000, 0.649236755000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.189190280000000, 0.103017970000000, 0.350763245000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.189190280000000, 0.103017970000000, 0.850763245000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.896982030000000, 0.086172310000000, 0.350763245000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.896982030000000, 0.086172310000000, 0.850763245000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.913827690000000, 0.810809720000000, 0.350763245000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.913827690000000, 0.810809720000000, 0.850763245000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.593261700000000, 0.447486530000000, 0.395879990000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.593261700000000, 0.447486530000000, 0.895879990000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.854224830000000, 0.406738300000000, 0.395879990000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.854224830000000, 0.406738300000000, 0.895879990000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 17 coordinates: [ 0.552513470000000, 0.145775170000000, 0.395879990000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.552513470000000, 0.145775170000000, 0.895879990000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.775698760000000, 0.522017270000000, 0.099262530000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.775698760000000, 0.522017270000000, 0.599262530000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.746318510000000, 0.224301240000000, 0.099262530000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.746318510000000, 0.224301240000000, 0.599262530000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.477982730000000, 0.253681490000000, 0.099262530000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.477982730000000, 0.253681490000000, 0.599262530000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.224301240000000, 0.746318510000000, 0.400737470000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.224301240000000, 0.746318510000000, 0.900737470000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.253681490000000, 0.477982730000000, 0.400737470000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.253681490000000, 0.477982730000000, 0.900737470000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 29 coordinates: [ 0.522017270000000, 0.775698760000000, 0.400737470000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.522017270000000, 0.775698760000000, 0.900737470000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.447486530000000, 0.593261700000000, 0.104120010000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.447486530000000, 0.593261700000000, 0.604120010000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.145775170000000, 0.552513470000000, 0.104120010000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.145775170000000, 0.552513470000000, 0.604120010000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.406738300000000, 0.854224830000000, 0.104120010000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.406738300000000, 0.854224830000000, 0.604120010000000 ] mass: 18.998403 reduced_to: 35 - symbol: Na # 37 coordinates: [ 0.374672260000000, 0.374672260000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.374672260000000, 0.374672260000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.625327740000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 40 coordinates: [ 0.625327740000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 41 coordinates: [ 0.000000000000000, 0.625327740000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.000000000000000, 0.625327740000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.709523690000000, 0.709523690000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 44 coordinates: [ 0.709523690000000, 0.709523690000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 45 coordinates: [ 0.290476310000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.290476310000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.000000000000000, 0.290476310000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 47 - symbol: Na # 48 coordinates: [ 0.000000000000000, 0.290476310000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 47 - symbol: Ge # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.497717060000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.997717060000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.002282940000000 ] mass: 72.640000 reduced_to: 51 - symbol: Ge # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.502282940000000 ] mass: 72.640000 reduced_to: 51 - symbol: Ge # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 53born_effective_charge:- # 1 (F) - [ -1.034777190000000, -0.156502260000000, -0.223182700000000 ] - [ -0.152051160000000, -0.790566230000000, -0.169714720000000 ] - [ -0.233766310000000, -0.174538750000000, -0.907075450000000 ]- # 2 (F) - [ -0.718011419928356, -0.030833642580644, -0.035385908965002 ] - [ -0.026382542664160, -1.107332000071644, 0.278139247820976 ] - [ -0.034271836394554, 0.289716938076219, -0.907075450000000 ]- # 3 (F) - [ -0.985226520071644, 0.180659252732218, 0.258568608965002 ] - [ 0.185110352508149, -0.840116899928356, -0.108424527820976 ] - [ 0.268038146394554, -0.115178188076219, -0.907075450000000 ]- # 4 (F) - [ -0.985226520071644, -0.180659252732218, -0.258568608965002 ] - [ -0.185110352508149, -0.840116899928356, -0.108424527820976 ] - [ -0.268038146394554, -0.115178188076219, -0.907075450000000 ]- # 5 (F) - [ -1.034777190000000, 0.156502260000000, 0.223182700000000 ] - [ 0.152051160000000, -0.790566230000000, -0.169714720000000 ] - [ 0.233766310000000, -0.174538750000000, -0.907075450000000 ]- # 6 (F) - [ -0.718011419928356, 0.030833642580644, 0.035385908965002 ] - [ 0.026382542664160, -1.107332000071644, 0.278139247820976 ] - [ 0.034271836394554, 0.289716938076219, -0.907075450000000 ]- # 7 (F) - [ -0.975373470000000, 0.198366820000000, -0.250843830000000 ] - [ 0.193550040000000, -0.870289650000000, 0.127206070000000 ] - [ -0.251870150000000, 0.129326660000000, -0.881758050000000 ]- # 8 (F) - [ -1.066265583465021, -0.141073453934947, 0.235585603172187 ] - [ -0.145890233709364, -0.779397536534978, 0.153634094090400 ] - [ 0.237935247909377, 0.153462618427477, -0.881758050000000 ]- # 9 (F) - [ -0.726855626534978, -0.050068196257996, 0.015258226827813 ] - [ -0.054884976092892, -1.118807493465022, -0.280840164090400 ] - [ 0.013934902090623, -0.282789278427477, -0.881758050000000 ]- # 10 (F) - [ -0.727278290000000, -0.018220340000000, -0.072414120000000 ] - [ -0.033252450000000, -1.117323910000000, -0.280977980000000 ] - [ -0.076275960000000, -0.285212590000000, -0.881724680000000 ]- # 11 (F) - [ -0.997524133126006, 0.189278960350121, -0.207127008664893 ] - [ 0.174246850212223, -0.847078066873994, 0.203201457491856 ] - [ -0.208863368337080, 0.208663214079995, -0.881724680000000 ]- # 12 (F) - [ -1.042100876873994, -0.148510455316973, 0.279541128664893 ] - [ -0.163542565230386, -0.802501323126006, 0.077776522508144 ] - [ 0.285139328337080, 0.076549375920004, -0.881724680000000 ]- # 13 (F) - [ -1.042100876873994, 0.148510455316973, -0.279541128664893 ] - [ 0.163542565230386, -0.802501323126006, 0.077776522508144 ] - [ -0.285139328337080, 0.076549375920004, -0.881724680000000 ]- # 14 (F) - [ -0.727278290000000, 0.018220340000000, 0.072414120000000 ] - [ 0.033252450000000, -1.117323910000000, -0.280977980000000 ] - [ 0.076275960000000, -0.285212590000000, -0.881724680000000 ]- # 15 (F) - [ -0.997524133126006, -0.189278960350121, 0.207127008664893 ] - [ -0.174246850212223, -0.847078066873994, 0.203201457491856 ] - [ 0.208863368337080, 0.208663214079995, -0.881724680000000 ]- # 16 (F) - [ -1.066265583465021, 0.141073453934947, -0.235585603172187 ] - [ 0.145890233709364, -0.779397536534978, 0.153634094090400 ] - [ -0.237935247909377, 0.153462618427477, -0.881758050000000 ]- # 17 (F) - [ -0.975373470000000, -0.198366820000000, 0.250843830000000 ] - [ -0.193550040000000, -0.870289650000000, 0.127206070000000 ] - [ 0.251870150000000, 0.129326660000000, -0.881758050000000 ]- # 18 (F) - [ -0.726855626534978, 0.050068196257996, -0.015258226827813 ] - [ 0.054884976092892, -1.118807493465022, -0.280840164090400 ] - [ -0.013934902090623, -0.282789278427477, -0.881758050000000 ]- # 19 (Na) - [ 1.111484830000000, -0.016047940000000, -0.000648470000000 ] - [ -0.016047940000000, 1.092954270000000, 0.000374390000000 ] - [ -0.035952540000000, 0.020757210000000, 1.129999030000000 ]- # 20 (Na) - [ 1.083688986281591, 0.000000002152157, 0.000000003748969 ] - [ 0.000000002141492, 1.120750113718409, -0.000748786493405 ] - [ -0.000000001165715, -0.041514417980922, 1.129999030000000 ]- # 21 (Na) - [ 1.111484833718408, 0.016047937863841, 0.000648466251031 ] - [ 0.016047937842511, 1.092954266281592, 0.000374396493405 ] - [ 0.035952541165715, 0.020757207980922, 1.129999030000000 ]- # 22 (Na) - [ 1.085558510000000, 0.016288610000000, -0.001833370000000 ] - [ 0.016288610000000, 1.104366980000000, 0.001058490000000 ] - [ -0.044819000000000, 0.025876260000000, 0.972829030000000 ]- # 23 (Na) - [ 1.113771212552337, 0.000000001407746, 0.000000005770044 ] - [ 0.000000001418571, 1.076154277447663, -0.002116989994009 ] - [ 0.000000001492515, -0.051752522585112, 0.972829030000000 ]- # 24 (Na) - [ 1.085558512447663, -0.016288611423984, 0.001833364229956 ] - [ -0.016288611402334, 1.104366977552337, 0.001058499994009 ] - [ 0.044818998507485, 0.025876262585112, 0.972829030000000 ]- # 25 (Ge) - [ 3.327562850000000, -0.017847100000000, 0.000000000000000 ] - [ 0.017847100000000, 3.327562850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.198777810000000 ]- # 26 (Ge) - [ 3.327562849994864, 0.017847100008896, 0.000000000000000 ] - [ -0.017847099991105, 3.327562850005136, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.198777810000000 ]- # 27 (Ge) - [ 3.300153630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.300153630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.317309300000000 ]dielectric_constant: - [ 1.894989770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.894989770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.870093080000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1097780500000000, -0.0373014600000000, -0.0557071200000000 ] - [ 0.0001747200000000, -0.0000838600000000, 0.0005944900000000 ] - [ 0.0028530700000000, 0.0123617700000000, -0.0000225200000000 ] - [ -0.0006592100000000, -0.0003317400000000, 0.0004811400000000 ] - [ 0.0231872200000000, -0.0007613300000000, 0.0000831300000000 ] - [ -0.0002050400000000, 0.0005882300000000, 0.0006037700000000 ] - [ 0.0012925200000000, 0.0014180300000000, 0.0023648900000000 ] - [ -0.0004180900000000, -0.0004706000000000, -0.0007161800000000 ] - [ -0.0064682200000000, -0.0000371200000000, -0.0006340600000000 ] - [ -0.0006166300000000, 0.0001254400000000, 0.0007056600000000 ] - [ 0.0018654000000000, -0.0038605600000000, 0.0100150500000000 ] - [ -0.0010700200000000, 0.0002159100000000, -0.0003545300000000 ] - [ -0.0003234300000000, -0.0002029400000000, 0.0000471900000000 ] - [ -0.0003772900000000, 0.0002337000000000, 0.0000264800000000 ] - [ -0.0000693600000000, -0.0002244700000000, 0.0001620300000000 ] - [ -0.0000538900000000, -0.0002922700000000, 0.0005013200000000 ] - [ 0.0006335300000000, -0.0007109000000000, -0.0004425300000000 ] - [ 0.0007418100000000, -0.0003075200000000, 0.0003200600000000 ] - [ -0.0001833200000000, -0.0011304300000000, -0.0005982300000000 ] - [ 0.0000440300000000, -0.0002117300000000, 0.0002102800000000 ] - [ 0.0020752500000000, -0.0028754200000000, 0.0012825100000000 ] - [ 0.0000276300000000, -0.0002946600000000, 0.0001795900000000 ] - [ 0.0012036100000000, 0.0004173900000000, -0.0005054700000000 ] - [ 0.0000600700000000, 0.0000186000000000, 0.0000540100000000 ] - [ 0.0011828500000000, -0.0002364900000000, 0.0005014300000000 ] - [ 0.0010617700000000, -0.0001399100000000, 0.0002315000000000 ] - [ 0.0003265300000000, 0.0006204300000000, 0.0001873400000000 ] - [ 0.0004764000000000, 0.0007129300000000, 0.0002496800000000 ] - [ 0.0012995400000000, 0.0012652500000000, -0.0018546400000000 ] - [ 0.0014080000000000, 0.0009724700000000, 0.0010337300000000 ] - [ 0.0020939800000000, 0.0021522900000000, 0.0005799000000000 ] - [ 0.0000329300000000, 0.0000984100000000, -0.0002181900000000 ] - [ 0.0008550700000000, 0.0005863000000000, -0.0006210700000000 ] - [ -0.0000973600000000, 0.0000603400000000, 0.0001161800000000 ] - [ 0.0031279700000000, 0.0009609900000000, 0.0006429600000000 ] - [ 0.0005596100000000, 0.0001522700000000, -0.0000885800000000 ] - [ -0.0009840900000000, -0.0020491400000000, -0.0000053500000000 ] - [ -0.0001321100000000, -0.0005319700000000, -0.0001851600000000 ] - [ 0.0008052800000000, 0.0007750300000000, 0.0011814400000000 ] - [ 0.0001062600000000, 0.0002749300000000, -0.0007792400000000 ] - [ -0.0010364800000000, 0.0025225800000000, -0.0001651300000000 ] - [ -0.0002136400000000, 0.0003850800000000, -0.0002236600000000 ] - [ 0.0020816000000000, -0.0017089200000000, -0.0015819700000000 ] - [ 0.0014968600000000, 0.0003551700000000, -0.0002428900000000 ] - [ -0.0024448600000000, -0.0005513400000000, 0.0016431100000000 ] - [ -0.0010613100000000, -0.0000779200000000, -0.0006717100000000 ] - [ 0.0017681600000000, 0.0006619000000000, 0.0003224800000000 ] - [ 0.0002648800000000, -0.0004044900000000, -0.0003933800000000 ] - [ -0.0000129400000000, 0.0010500200000000, 0.0001962900000000 ] - [ -0.0022296000000000, 0.0017710400000000, -0.0003103100000000 ] - [ -0.0052084900000000, -0.0028833800000000, -0.0016597500000000 ] - [ -0.0022572900000000, -0.0011791100000000, 0.0002027800000000 ] - [ 0.0808919800000000, 0.0283689400000000, 0.0440378200000000 ] - [ 0.0019021700000000, -0.0002657700000000, -0.0007765200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1077197500000000, 0.0348338800000000, 0.0529654900000000 ] - [ 0.0008466700000000, -0.0002871400000000, -0.0002475900000000 ] - [ -0.0037130900000000, -0.0129357400000000, 0.0003440800000000 ] - [ -0.0001827600000000, -0.0003808400000000, -0.0001425400000000 ] - [ -0.0227820800000000, 0.0017842500000000, 0.0002537900000000 ] - [ 0.0000084500000000, 0.0004832300000000, -0.0002552200000000 ] - [ -0.0015096700000000, -0.0024969200000000, -0.0027022400000000 ] - [ 0.0002115900000000, -0.0006143600000000, 0.0003693100000000 ] - [ 0.0074736200000000, 0.0003127700000000, 0.0001488800000000 ] - [ 0.0016409700000000, 0.0002408400000000, -0.0010472900000000 ] - [ -0.0027234700000000, 0.0044964700000000, -0.0102591600000000 ] - [ 0.0002299800000000, 0.0004766500000000, 0.0000200100000000 ] - [ -0.0001411900000000, 0.0001190700000000, 0.0000916500000000 ] - [ -0.0000911500000000, -0.0003093500000000, 0.0001119400000000 ] - [ 0.0002445000000000, 0.0006597900000000, -0.0000262700000000 ] - [ 0.0002219100000000, 0.0007310000000000, -0.0003649100000000 ] - [ -0.0003290200000000, 0.0003496600000000, 0.0005823200000000 ] - [ -0.0004374500000000, -0.0000543200000000, -0.0001897200000000 ] - [ 0.0003293600000000, 0.0013314700000000, 0.0006503800000000 ] - [ 0.0001091400000000, 0.0003953200000000, -0.0001625100000000 ] - [ -0.0020071900000000, 0.0026859200000000, -0.0012506700000000 ] - [ 0.0000539400000000, 0.0000772000000000, -0.0001332500000000 ] - [ -0.0014434700000000, -0.0003789300000000, 0.0005516900000000 ] - [ -0.0003014200000000, 0.0000133700000000, -0.0000031400000000 ] - [ -0.0014024100000000, 0.0001897900000000, -0.0005335300000000 ] - [ -0.0012944000000000, 0.0000950000000000, -0.0002865100000000 ] - [ -0.0001842400000000, -0.0008155500000000, -0.0002301900000000 ] - [ -0.0003320300000000, -0.0009155100000000, -0.0003052800000000 ] - [ -0.0012222900000000, -0.0010492500000000, 0.0018233500000000 ] - [ -0.0013272600000000, -0.0007559000000000, -0.0010949500000000 ] - [ -0.0019388000000000, -0.0026247600000000, -0.0007244600000000 ] - [ 0.0001176400000000, -0.0005425100000000, 0.0000740100000000 ] - [ -0.0013329700000000, -0.0005177700000000, 0.0004879000000000 ] - [ -0.0003738700000000, 0.0000181400000000, -0.0002521800000000 ] - [ -0.0028570900000000, -0.0006101800000000, -0.0007938100000000 ] - [ -0.0002697400000000, 0.0002131800000000, -0.0000485100000000 ] - [ 0.0007860000000000, 0.0017082000000000, 0.0000027600000000 ] - [ -0.0000680300000000, 0.0001904200000000, 0.0001859800000000 ] - [ -0.0007126800000000, -0.0006695900000000, -0.0010521900000000 ] - [ 0.0002733200000000, -0.0002607100000000, 0.0007787600000000 ] - [ 0.0008697600000000, -0.0021748200000000, 0.0001490900000000 ] - [ 0.0000404100000000, -0.0000446300000000, 0.0002155100000000 ] - [ -0.0019930500000000, 0.0019862100000000, 0.0016385900000000 ] - [ -0.0013749300000000, -0.0001404500000000, 0.0002483800000000 ] - [ 0.0021948100000000, 0.0005516900000000, -0.0016212800000000 ] - [ 0.0008115000000000, 0.0000873200000000, 0.0006768800000000 ] - [ -0.0016390700000000, -0.0008627200000000, -0.0003356000000000 ] - [ -0.0001301700000000, 0.0002010600000000, 0.0003950700000000 ] - [ 0.0000029600000000, -0.0010637100000000, 0.0001489500000000 ] - [ 0.0022315900000000, -0.0018035300000000, 0.0006609300000000 ] - [ 0.0052188900000000, 0.0029201800000000, 0.0013417700000000 ] - [ 0.0022568400000000, 0.0011868700000000, -0.0005527200000000 ] - [ -0.0779100000000000, -0.0263489100000000, -0.0410580000000000 ] - [ -0.0018685800000000, 0.0003191900000000, 0.0007562400000000 ]- atom: 1 displacement: [ -0.0049999999987539, 0.0086602540385638, 0.0000000000000000 ] forces: - [ 0.0238990200000000, -0.0380232400000000, -0.0134546200000000 ] - [ 0.0007711800000000, -0.0005810500000000, 0.0002255500000000 ] - [ 0.0090181700000000, 0.0061933600000000, 0.0006183000000000 ] - [ -0.0001724300000000, -0.0005155000000000, 0.0003294100000000 ] - [ -0.0127421400000000, -0.0029524300000000, -0.0001601200000000 ] - [ -0.0001120000000000, 0.0002595500000000, 0.0001446300000000 ] - [ 0.0008500500000000, -0.0022574700000000, -0.0001890200000000 ] - [ 0.0000795000000000, -0.0009040500000000, -0.0001291600000000 ] - [ 0.0041914000000000, 0.0054881300000000, 0.0152260200000000 ] - [ 0.0011347500000000, -0.0002849800000000, -0.0011398900000000 ] - [ -0.0051767900000000, 0.0002694100000000, -0.0103211500000000 ] - [ -0.0004490300000000, -0.0004093800000000, 0.0009257500000000 ] - [ -0.0004057000000000, 0.0006023800000000, -0.0002531600000000 ] - [ -0.0002526200000000, 0.0005637700000000, 0.0003430800000000 ] - [ -0.0003438800000000, 0.0008356900000000, 0.0001287000000000 ] - [ -0.0002654300000000, 0.0008656900000000, -0.0000832900000000 ] - [ -0.0002862900000000, 0.0002602300000000, 0.0004702200000000 ] - [ -0.0002778200000000, -0.0001397800000000, -0.0002527300000000 ] - [ -0.0006215800000000, 0.0031735600000000, 0.0010692900000000 ] - [ -0.0000274200000000, 0.0004993400000000, -0.0000015200000000 ] - [ -0.0028091500000000, 0.0027330700000000, -0.0015934900000000 ] - [ -0.0002464400000000, 0.0001336000000000, 0.0001050200000000 ] - [ -0.0003875800000000, 0.0004024300000000, -0.0000189200000000 ] - [ -0.0002108200000000, 0.0001731200000000, 0.0000472600000000 ] - [ -0.0007317100000000, 0.0001719200000000, -0.0003211700000000 ] - [ -0.0004796900000000, 0.0001213500000000, -0.0000835800000000 ] - [ 0.0001256500000000, 0.0003619300000000, 0.0001853000000000 ] - [ 0.0002057100000000, 0.0003223200000000, 0.0000835500000000 ] - [ 0.0000292400000000, -0.0003612400000000, 0.0001987100000000 ] - [ 0.0002557500000000, -0.0002484600000000, 0.0000363700000000 ] - [ 0.0014900400000000, 0.0001681500000000, 0.0003210300000000 ] - [ 0.0002443000000000, -0.0002341800000000, 0.0000455700000000 ] - [ -0.0002895400000000, 0.0005562800000000, -0.0001013200000000 ] - [ -0.0002834100000000, 0.0002272000000000, -0.0000622600000000 ] - [ -0.0006423800000000, -0.0004924500000000, -0.0004646400000000 ] - [ 0.0000341200000000, 0.0000873900000000, -0.0001230900000000 ] - [ -0.0009792500000000, -0.0009257000000000, -0.0002083800000000 ] - [ -0.0002539000000000, -0.0002686600000000, -0.0000628500000000 ] - [ -0.0009512000000000, 0.0023185500000000, 0.0008232200000000 ] - [ 0.0002998900000000, 0.0002062400000000, 0.0001220600000000 ] - [ 0.0013574800000000, -0.0014468100000000, 0.0003697200000000 ] - [ 0.0001106100000000, -0.0000567000000000, -0.0000966400000000 ] - [ -0.0010748000000000, 0.0091624200000000, 0.0075624900000000 ] - [ -0.0007347400000000, 0.0001451800000000, 0.0008212600000000 ] - [ 0.0006242400000000, 0.0007101900000000, -0.0006073900000000 ] - [ 0.0002031300000000, 0.0003341000000000, 0.0001416700000000 ] - [ -0.0000344000000000, -0.0021116100000000, 0.0016023600000000 ] - [ 0.0000396900000000, -0.0009206800000000, -0.0007829600000000 ] - [ 0.0009067500000000, -0.0015173300000000, 0.0000400900000000 ] - [ 0.0023355100000000, -0.0039861000000000, 0.0006638100000000 ] - [ -0.0004504600000000, 0.0002612800000000, -0.0002374100000000 ] - [ 0.0004861800000000, -0.0003576600000000, -0.0002476500000000 ] - [ -0.0158628200000000, 0.0194117700000000, -0.0013824400000000 ] - [ -0.0011369500000000, 0.0019758400000000, -0.0002715900000000 ]- atom: 1 displacement: [ 0.0049999999987539, -0.0086602540385638, 0.0000000000000000 ] forces: - [ -0.0223992600000000, 0.0378938700000000, 0.0141862800000000 ] - [ 0.0002603700000000, 0.0002147600000000, 0.0001234900000000 ] - [ -0.0097811300000000, -0.0069358500000000, -0.0002638100000000 ] - [ -0.0006670300000000, -0.0002105100000000, 0.0000178200000000 ] - [ 0.0126283700000000, 0.0041102900000000, 0.0005241800000000 ] - [ -0.0000922800000000, 0.0008204600000000, 0.0002061700000000 ] - [ -0.0010781300000000, 0.0011571400000000, -0.0001675400000000 ] - [ -0.0002877200000000, -0.0001829900000000, -0.0002165900000000 ] - [ -0.0030807800000000, -0.0051567500000000, -0.0154660600000000 ] - [ -0.0000933700000000, 0.0006470200000000, 0.0007791800000000 ] - [ 0.0043688700000000, 0.0004797500000000, 0.0100593500000000 ] - [ -0.0003827900000000, 0.0011287800000000, -0.0012850500000000 ] - [ -0.0000486500000000, -0.0006926800000000, 0.0004091800000000 ] - [ -0.0002063400000000, -0.0006541200000000, -0.0001950100000000 ] - [ 0.0005049000000000, -0.0004091500000000, 0.0000243600000000 ] - [ 0.0004267100000000, -0.0004354600000000, 0.0002282400000000 ] - [ 0.0005871100000000, -0.0006163200000000, -0.0003208300000000 ] - [ 0.0005774000000000, -0.0002165600000000, 0.0003961300000000 ] - [ 0.0007741600000000, -0.0030161100000000, -0.0010461600000000 ] - [ 0.0001744900000000, -0.0003284500000000, 0.0000245200000000 ] - [ 0.0028470300000000, -0.0029107600000000, 0.0016055400000000 ] - [ 0.0003164900000000, -0.0003425500000000, -0.0000802900000000 ] - [ 0.0001543300000000, -0.0003698200000000, 0.0000447100000000 ] - [ -0.0000188800000000, -0.0001396600000000, -0.0000173500000000 ] - [ 0.0005156900000000, -0.0002148500000000, 0.0002982700000000 ] - [ 0.0002641400000000, -0.0001658800000000, 0.0000584500000000 ] - [ 0.0000120900000000, -0.0005349900000000, -0.0002038300000000 ] - [ -0.0000647300000000, -0.0005034200000000, -0.0001135900000000 ] - [ 0.0000474000000000, 0.0005796900000000, -0.0002278700000000 ] - [ -0.0001861800000000, 0.0004647300000000, -0.0000714200000000 ] - [ -0.0013503800000000, -0.0006102100000000, -0.0004743500000000 ] - [ -0.0000991700000000, -0.0002009500000000, -0.0002029200000000 ] - [ -0.0001736800000000, -0.0004718700000000, -0.0000420600000000 ] - [ -0.0001786800000000, -0.0001436300000000, -0.0000872000000000 ] - [ 0.0009248400000000, 0.0008447200000000, 0.0003158600000000 ] - [ 0.0002534400000000, 0.0002637700000000, -0.0000333400000000 ] - [ 0.0007912400000000, 0.0005939700000000, 0.0002076000000000 ] - [ 0.0000580200000000, -0.0000702900000000, 0.0000652600000000 ] - [ 0.0011601500000000, -0.0022671400000000, -0.0007510300000000 ] - [ 0.0000775000000000, -0.0001891100000000, -0.0001215200000000 ] - [ -0.0015393800000000, 0.0017771900000000, -0.0003859800000000 ] - [ -0.0002868500000000, 0.0003921100000000, 0.0000899000000000 ] - [ 0.0011270100000000, -0.0091873100000000, -0.0078934900000000 ] - [ 0.0008556600000000, 0.0000671000000000, -0.0008176300000000 ] - [ -0.0008694500000000, -0.0006982600000000, 0.0006113900000000 ] - [ -0.0004537200000000, -0.0003221700000000, -0.0001311000000000 ] - [ 0.0001533100000000, 0.0018903100000000, -0.0016062200000000 ] - [ 0.0000902400000000, 0.0007160100000000, 0.0007835700000000 ] - [ -0.0009148800000000, 0.0015104100000000, 0.0002995800000000 ] - [ -0.0023229000000000, 0.0039875200000000, -0.0002986900000000 ] - [ 0.0004601800000000, -0.0002571600000000, -0.0001072400000000 ] - [ -0.0004887400000000, 0.0003554500000000, -0.0000841700000000 ] - [ 0.0154945400000000, -0.0195088900000000, 0.0010847800000000 ] - [ 0.0011594500000000, -0.0019311700000000, 0.0002685400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0548694000000000, -0.0479696700000000, -0.0936702000000000 ] - [ 0.0009141200000000, 0.0001087200000000, 0.0021944100000000 ] - [ -0.0007914800000000, -0.0000896200000000, -0.0051960300000000 ] - [ -0.0004449500000000, -0.0008138300000000, 0.0016674600000000 ] - [ -0.0003968100000000, 0.0001683300000000, -0.0051914700000000 ] - [ -0.0005512400000000, 0.0006177600000000, 0.0016726600000000 ] - [ 0.0024347300000000, 0.0009376300000000, -0.0002176100000000 ] - [ -0.0005798000000000, -0.0008671300000000, 0.0004912900000000 ] - [ 0.0008777700000000, 0.0178951200000000, 0.0203795200000000 ] - [ -0.0003776100000000, -0.0004025300000000, 0.0028231400000000 ] - [ 0.0098778300000000, -0.0055551900000000, 0.0102765000000000 ] - [ -0.0015122600000000, -0.0000900700000000, 0.0024856400000000 ] - [ -0.0003469600000000, -0.0003989000000000, 0.0001130300000000 ] - [ -0.0003765300000000, 0.0006385400000000, 0.0002399800000000 ] - [ -0.0003988400000000, 0.0002742200000000, 0.0002560900000000 ] - [ 0.0000069800000000, 0.0001241400000000, 0.0003216900000000 ] - [ -0.0000850100000000, -0.0000917300000000, 0.0001466300000000 ] - [ 0.0003865800000000, -0.0002830700000000, 0.0001815300000000 ] - [ -0.0003715800000000, 0.0007488000000000, -0.0005425500000000 ] - [ 0.0000610400000000, 0.0000513700000000, 0.0007295600000000 ] - [ 0.0007387700000000, -0.0008601200000000, -0.0004513500000000 ] - [ -0.0001782700000000, -0.0001506800000000, 0.0007584800000000 ] - [ 0.0004098100000000, 0.0002938000000000, -0.0005348000000000 ] - [ -0.0003386200000000, -0.0000312300000000, 0.0005713600000000 ] - [ 0.0001961200000000, -0.0001157600000000, 0.0001237100000000 ] - [ 0.0003099200000000, 0.0000263000000000, 0.0000918100000000 ] - [ 0.0001877800000000, 0.0001930700000000, 0.0000719700000000 ] - [ 0.0003075700000000, 0.0003105500000000, 0.0001560600000000 ] - [ -0.0009954200000000, -0.0005612600000000, 0.0005969000000000 ] - [ 0.0019211800000000, 0.0010283500000000, 0.0006002200000000 ] - [ 0.0012670100000000, 0.0009653500000000, -0.0006303700000000 ] - [ 0.0002265400000000, -0.0004012000000000, 0.0006711800000000 ] - [ 0.0002721600000000, 0.0003033100000000, -0.0006516600000000 ] - [ -0.0003059800000000, 0.0000836800000000, 0.0004935400000000 ] - [ 0.0011393000000000, 0.0001460200000000, -0.0006285400000000 ] - [ 0.0001271900000000, 0.0004084000000000, 0.0006471200000000 ] - [ -0.0004217300000000, -0.0008113000000000, 0.0010331800000000 ] - [ -0.0000967200000000, -0.0002346300000000, -0.0008447200000000 ] - [ -0.0011416200000000, 0.0014482000000000, 0.0047161800000000 ] - [ -0.0002370500000000, 0.0002394800000000, -0.0014965800000000 ] - [ -0.0007493700000000, 0.0009293000000000, 0.0016170600000000 ] - [ 0.0001119000000000, -0.0000186800000000, -0.0009906500000000 ] - [ 0.0001384600000000, 0.0074098700000000, 0.0082249200000000 ] - [ 0.0009415400000000, 0.0011770000000000, -0.0018586500000000 ] - [ -0.0001594900000000, 0.0000644000000000, 0.0004894800000000 ] - [ -0.0006508400000000, -0.0000967000000000, -0.0007386600000000 ] - [ 0.0004377200000000, 0.0019102900000000, 0.0002505200000000 ] - [ -0.0000007400000000, -0.0015550700000000, -0.0017101900000000 ] - [ 0.0007650400000000, 0.0002271500000000, -0.0012444400000000 ] - [ -0.0005160700000000, -0.0004837100000000, 0.0004120400000000 ] - [ -0.0032564600000000, -0.0016211500000000, 0.0005116400000000 ] - [ 0.0003237800000000, 0.0002381500000000, -0.0020505500000000 ] - [ 0.0440103100000000, 0.0235610600000000, 0.0592646400000000 ] - [ 0.0017596900000000, 0.0009748700000000, -0.0066321300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0537975200000000, 0.0466979200000000, 0.0927395400000000 ] - [ 0.0000864600000000, -0.0004946100000000, -0.0018554800000000 ] - [ -0.0001084200000000, -0.0006979700000000, 0.0055307200000000 ] - [ -0.0003860700000000, 0.0001267200000000, -0.0013332300000000 ] - [ 0.0001054600000000, 0.0008945700000000, 0.0055356900000000 ] - [ 0.0003773900000000, 0.0004444200000000, -0.0013320800000000 ] - [ -0.0026184000000000, -0.0020093300000000, -0.0001409200000000 ] - [ 0.0004074400000000, -0.0001987000000000, -0.0008232400000000 ] - [ 0.0001082100000000, -0.0170975900000000, -0.0202960400000000 ] - [ 0.0013879100000000, 0.0007941500000000, -0.0031958300000000 ] - [ -0.0105107800000000, 0.0061001600000000, -0.0104296000000000 ] - [ 0.0006970300000000, 0.0007680700000000, -0.0028491700000000 ] - [ -0.0001311800000000, 0.0003136600000000, 0.0000105600000000 ] - [ -0.0000999300000000, -0.0007290100000000, -0.0001181100000000 ] - [ 0.0005726200000000, 0.0001692700000000, -0.0001325400000000 ] - [ 0.0001695800000000, 0.0003210200000000, -0.0002015500000000 ] - [ 0.0003930600000000, -0.0002874900000000, -0.0000289400000000 ] - [ -0.0000793300000000, -0.0000973300000000, -0.0000665200000000 ] - [ 0.0005308500000000, -0.0005500500000000, 0.0006294000000000 ] - [ 0.0000944500000000, 0.0001338500000000, -0.0006699400000000 ] - [ -0.0006509500000000, 0.0006299400000000, 0.0005361500000000 ] - [ 0.0002555000000000, -0.0000718500000000, -0.0006988300000000 ] - [ -0.0006645300000000, -0.0002657900000000, 0.0006162400000000 ] - [ 0.0000948100000000, 0.0000621200000000, -0.0005134100000000 ] - [ -0.0004381200000000, 0.0000788600000000, -0.0001952800000000 ] - [ -0.0005420900000000, -0.0000713000000000, -0.0001502600000000 ] - [ -0.0000347600000000, -0.0003977000000000, -0.0001447700000000 ] - [ -0.0001585200000000, -0.0005087400000000, -0.0002192100000000 ] - [ 0.0010926600000000, 0.0008034400000000, -0.0006783200000000 ] - [ -0.0018580000000000, -0.0008075900000000, -0.0006726400000000 ] - [ -0.0011099300000000, -0.0014227400000000, 0.0005245700000000 ] - [ -0.0000564300000000, -0.0000554000000000, -0.0007934800000000 ] - [ -0.0007564700000000, -0.0002235500000000, 0.0005471000000000 ] - [ -0.0001861100000000, -0.0000109700000000, -0.0006034400000000 ] - [ -0.0008470200000000, 0.0002307500000000, 0.0005255700000000 ] - [ 0.0001684500000000, -0.0000272000000000, -0.0007665200000000 ] - [ 0.0002228100000000, 0.0004609600000000, -0.0010222000000000 ] - [ -0.0001096400000000, -0.0001231100000000, 0.0008458500000000 ] - [ 0.0014628800000000, -0.0014028500000000, -0.0047053900000000 ] - [ 0.0006436900000000, -0.0002240500000000, 0.0014990500000000 ] - [ 0.0005665900000000, -0.0005868700000000, -0.0016130500000000 ] - [ -0.0003009300000000, 0.0003770800000000, 0.0009818400000000 ] - [ -0.0000155700000000, -0.0076265700000000, -0.0085497400000000 ] - [ -0.0008055500000000, -0.0009410300000000, 0.0018672700000000 ] - [ -0.0001003300000000, -0.0000516700000000, -0.0004954200000000 ] - [ 0.0003798100000000, 0.0001039100000000, 0.0007568900000000 ] - [ -0.0003020500000000, -0.0021478300000000, -0.0002728700000000 ] - [ 0.0001406700000000, 0.0013211700000000, 0.0017054400000000 ] - [ -0.0007604300000000, -0.0002282600000000, 0.0016041300000000 ] - [ 0.0005121200000000, 0.0004823600000000, -0.0000740900000000 ] - [ 0.0032785100000000, 0.0016307000000000, -0.0008943000000000 ] - [ -0.0003285200000000, -0.0002465700000000, 0.0017142300000000 ] - [ -0.0418254800000000, -0.0223990600000000, -0.0582758800000000 ] - [ -0.0017609000000000, -0.0009423600000000, 0.0066420300000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003748600000000, -0.0004649100000000, 0.0000551300000000 ] - [ 0.0003158500000000, -0.0003149200000000, 0.0000173900000000 ] - [ 0.0001876100000000, 0.0001590900000000, 0.0003564400000000 ] - [ -0.0001678300000000, 0.0000085900000000, -0.0000297900000000 ] - [ -0.0001897200000000, 0.0009565700000000, 0.0003582600000000 ] - [ -0.0001721600000000, 0.0010215900000000, 0.0002823500000000 ] - [ 0.0011458900000000, 0.0012911500000000, 0.0003008400000000 ] - [ -0.0000139800000000, -0.0003363000000000, 0.0000152900000000 ] - [ 0.0015655300000000, -0.0003627700000000, -0.0006791300000000 ] - [ 0.0006096600000000, 0.0001882900000000, -0.0001036600000000 ] - [ -0.0007917500000000, 0.0013005300000000, -0.0005985500000000 ] - [ -0.0005109900000000, 0.0005790500000000, 0.0000676900000000 ] - [ -0.0978446700000000, 0.0418012500000000, -0.0580596200000000 ] - [ -0.0005825100000000, -0.0001176600000000, 0.0004653000000000 ] - [ 0.0234632800000000, -0.0032346900000000, 0.0002277900000000 ] - [ -0.0000004800000000, 0.0001379300000000, 0.0004931100000000 ] - [ -0.0004652100000000, -0.0104385700000000, -0.0004811200000000 ] - [ -0.0001301900000000, -0.0002242400000000, 0.0003874400000000 ] - [ -0.0006187600000000, 0.0002164800000000, -0.0001521900000000 ] - [ 0.0039703100000000, 0.0044880600000000, 0.0137313400000000 ] - [ -0.0003325000000000, -0.0001263700000000, -0.0004395600000000 ] - [ 0.0010679300000000, -0.0023204800000000, 0.0024100700000000 ] - [ -0.0013289100000000, 0.0002704600000000, 0.0011760500000000 ] - [ -0.0053297400000000, 0.0008589000000000, -0.0012294800000000 ] - [ 0.0012227300000000, -0.0003309800000000, 0.0001434000000000 ] - [ 0.0001606700000000, -0.0000498200000000, 0.0001379900000000 ] - [ 0.0040622800000000, -0.0012550700000000, -0.0011494800000000 ] - [ 0.0003543800000000, 0.0000165000000000, 0.0001628700000000 ] - [ 0.0016351100000000, -0.0017348200000000, -0.0003824500000000 ] - [ 0.0000409100000000, -0.0002011700000000, 0.0002542600000000 ] - [ 0.0011578900000000, -0.0010023700000000, 0.0013649500000000 ] - [ 0.0021918700000000, -0.0015568100000000, -0.0018490100000000 ] - [ 0.0004347200000000, 0.0001505500000000, -0.0001975900000000 ] - [ 0.0016244600000000, 0.0004719700000000, -0.0006199500000000 ] - [ 0.0003861800000000, -0.0001294400000000, -0.0000430000000000 ] - [ 0.0007360400000000, -0.0006922700000000, -0.0003045500000000 ] - [ 0.0039621700000000, 0.0004118400000000, 0.0023567900000000 ] - [ 0.0003043300000000, -0.0006740600000000, 0.0005749900000000 ] - [ -0.0003323200000000, 0.0014436200000000, 0.0006845600000000 ] - [ 0.0002144400000000, 0.0007287100000000, -0.0003852000000000 ] - [ -0.0007421600000000, -0.0016659300000000, 0.0016741500000000 ] - [ -0.0011860400000000, -0.0004768600000000, -0.0010639500000000 ] - [ 0.0004790900000000, 0.0002848700000000, -0.0005638800000000 ] - [ 0.0028977800000000, 0.0012607700000000, 0.0018384200000000 ] - [ -0.0001033600000000, -0.0001210300000000, -0.0002446600000000 ] - [ 0.0007587200000000, -0.0004088900000000, 0.0002397800000000 ] - [ -0.0003590100000000, -0.0001318100000000, -0.0001091700000000 ] - [ -0.0026799500000000, 0.0003289600000000, -0.0005048400000000 ] - [ 0.0661517900000000, -0.0321457700000000, 0.0395292000000000 ] - [ 0.0020013900000000, 0.0002193200000000, -0.0008388700000000 ] - [ -0.0017742400000000, 0.0006644900000000, -0.0012319000000000 ] - [ -0.0063844200000000, 0.0032699100000000, 0.0020315400000000 ] - [ -0.0015818000000000, -0.0011915000000000, 0.0000650000000000 ] - [ 0.0001448100000000, -0.0008199700000000, -0.0001407800000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005843800000000, 0.0000579800000000, 0.0002781100000000 ] - [ 0.0006391100000000, -0.0000900100000000, 0.0003117800000000 ] - [ -0.0010214600000000, -0.0008016400000000, -0.0000358100000000 ] - [ -0.0006636700000000, -0.0006671400000000, 0.0003702600000000 ] - [ 0.0000574200000000, 0.0000682400000000, -0.0000261600000000 ] - [ 0.0000424000000000, 0.0000099700000000, 0.0000465300000000 ] - [ -0.0012938800000000, -0.0023543100000000, -0.0006285700000000 ] - [ -0.0001272100000000, -0.0007080000000000, -0.0003464800000000 ] - [ -0.0005992300000000, 0.0007510400000000, 0.0003437700000000 ] - [ 0.0003546600000000, 0.0002118300000000, -0.0002316700000000 ] - [ -0.0000421200000000, -0.0006886700000000, 0.0002750300000000 ] - [ -0.0003150000000000, 0.0000379800000000, -0.0003913900000000 ] - [ 0.0953281000000000, -0.0397727100000000, 0.0561642300000000 ] - [ 0.0000806900000000, 0.0000470700000000, -0.0003796700000000 ] - [ -0.0226521400000000, 0.0036099800000000, -0.0001550900000000 ] - [ 0.0001983700000000, 0.0003221700000000, -0.0004041200000000 ] - [ 0.0007096800000000, 0.0100072100000000, 0.0005600500000000 ] - [ 0.0004398300000000, -0.0001896500000000, -0.0003119300000000 ] - [ 0.0007776100000000, -0.0000319300000000, 0.0002466000000000 ] - [ -0.0038412700000000, -0.0042421400000000, -0.0134995900000000 ] - [ 0.0004017200000000, -0.0000945300000000, 0.0005217700000000 ] - [ -0.0010169400000000, 0.0020932800000000, -0.0023188800000000 ] - [ 0.0010897600000000, -0.0002322700000000, -0.0010808400000000 ] - [ 0.0050980800000000, -0.0007506600000000, 0.0012268400000000 ] - [ -0.0014639800000000, 0.0002962000000000, -0.0002309800000000 ] - [ -0.0003965300000000, 0.0000040500000000, -0.0002298900000000 ] - [ -0.0039568200000000, 0.0010817300000000, 0.0010767700000000 ] - [ -0.0002004400000000, -0.0002144300000000, -0.0002589400000000 ] - [ -0.0015572500000000, 0.0019908800000000, 0.0002941600000000 ] - [ 0.0000423100000000, 0.0004382500000000, -0.0003510000000000 ] - [ -0.0009707500000000, 0.0005371900000000, -0.0014662800000000 ] - [ -0.0020009800000000, 0.0010968300000000, 0.0017905900000000 ] - [ -0.0009483200000000, -0.0000848000000000, 0.0001088800000000 ] - [ -0.0021463600000000, -0.0004089200000000, 0.0005518800000000 ] - [ -0.0000906800000000, 0.0005428000000000, -0.0000431300000000 ] - [ -0.0004425500000000, 0.0011165700000000, 0.0002266200000000 ] - [ -0.0044449100000000, -0.0008833700000000, -0.0026372500000000 ] - [ -0.0005342500000000, 0.0003085100000000, -0.0005714500000000 ] - [ 0.0007589900000000, -0.0014331500000000, -0.0006903100000000 ] - [ 0.0002070800000000, -0.0007169600000000, 0.0003837800000000 ] - [ 0.0005649400000000, 0.0020303000000000, -0.0016777200000000 ] - [ 0.0009974600000000, 0.0008506300000000, 0.0010573200000000 ] - [ -0.0003399400000000, -0.0000333500000000, 0.0005672700000000 ] - [ -0.0027731500000000, -0.0010334900000000, -0.0018602500000000 ] - [ -0.0001871800000000, 0.0001280200000000, 0.0002573700000000 ] - [ -0.0010563600000000, 0.0004048700000000, -0.0002408400000000 ] - [ 0.0005143300000000, -0.0001126700000000, 0.0001066100000000 ] - [ 0.0028334000000000, -0.0005636000000000, 0.0004832900000000 ] - [ -0.0643031500000000, 0.0301773600000000, -0.0369168400000000 ] - [ -0.0020069900000000, -0.0002335000000000, 0.0011859900000000 ] - [ 0.0017808800000000, -0.0006774300000000, 0.0009184700000000 ] - [ 0.0064045700000000, -0.0033249400000000, -0.0024090600000000 ] - [ 0.0016124900000000, 0.0012751900000000, -0.0000914700000000 ] - [ -0.0001247700000000, 0.0008481400000000, 0.0001316500000000 ]- atom: 13 displacement: [ -0.0049999999987539, 0.0086602540385638, 0.0000000000000000 ] forces: - [ 0.0004301300000000, 0.0005106000000000, -0.0000794200000000 ] - [ 0.0008336600000000, 0.0006133500000000, 0.0008459100000000 ] - [ -0.0005864200000000, -0.0005253400000000, 0.0002092500000000 ] - [ -0.0002391600000000, -0.0002615600000000, 0.0001392800000000 ] - [ 0.0004783700000000, 0.0006998600000000, -0.0003080800000000 ] - [ 0.0003804200000000, 0.0006668700000000, 0.0000950600000000 ] - [ 0.0008981100000000, -0.0001787600000000, 0.0003643700000000 ] - [ 0.0001497000000000, -0.0004262300000000, -0.0003767700000000 ] - [ -0.0005009000000000, 0.0012513200000000, 0.0003118100000000 ] - [ 0.0004345200000000, 0.0003849400000000, -0.0001676400000000 ] - [ 0.0010142200000000, 0.0035187100000000, -0.0013630400000000 ] - [ -0.0002473700000000, 0.0004042800000000, -0.0003208400000000 ] - [ 0.0817032400000000, -0.0842484300000000, 0.0528833600000000 ] - [ -0.0001456300000000, -0.0003695100000000, -0.0003564800000000 ] - [ -0.0144043200000000, -0.0018873200000000, 0.0002810100000000 ] - [ 0.0001460700000000, 0.0000084600000000, -0.0002536700000000 ] - [ -0.0082160600000000, 0.0212508900000000, 0.0003501600000000 ] - [ 0.0001939300000000, -0.0002792600000000, -0.0003583300000000 ] - [ 0.0006459100000000, -0.0008566600000000, -0.0007394200000000 ] - [ 0.0019883100000000, -0.0057100200000000, -0.0013349200000000 ] - [ 0.0001437300000000, -0.0004138200000000, 0.0006106100000000 ] - [ -0.0023519700000000, 0.0007199800000000, -0.0026304200000000 ] - [ 0.0004255100000000, -0.0005410500000000, 0.0000163500000000 ] - [ 0.0035262000000000, 0.0037798800000000, -0.0104319000000000 ] - [ -0.0010868800000000, 0.0006697200000000, -0.0001189500000000 ] - [ -0.0002738600000000, 0.0000921300000000, -0.0001503200000000 ] - [ -0.0029090100000000, 0.0000985500000000, 0.0006593400000000 ] - [ -0.0001251700000000, -0.0003105900000000, -0.0002876600000000 ] - [ -0.0028502500000000, 0.0023977400000000, 0.0004514200000000 ] - [ -0.0000684800000000, 0.0004327000000000, -0.0002693300000000 ] - [ -0.0010754400000000, 0.0003338900000000, -0.0014356100000000 ] - [ -0.0026755500000000, 0.0006022500000000, 0.0018408100000000 ] - [ -0.0006906600000000, -0.0000240800000000, -0.0000407500000000 ] - [ -0.0015715600000000, -0.0002194400000000, 0.0003158600000000 ] - [ -0.0001072600000000, 0.0008106200000000, 0.0001150900000000 ] - [ -0.0006367500000000, 0.0018885400000000, 0.0003235600000000 ] - [ 0.0001007700000000, 0.0023264400000000, 0.0009301400000000 ] - [ -0.0009832200000000, 0.0010340500000000, 0.0001092000000000 ] - [ 0.0017994700000000, -0.0020763900000000, -0.0013360100000000 ] - [ 0.0006199600000000, -0.0009321100000000, 0.0005038000000000 ] - [ -0.0010541400000000, 0.0014098900000000, -0.0005289600000000 ] - [ 0.0002877500000000, 0.0005007200000000, 0.0004008500000000 ] - [ -0.0001416300000000, -0.0000232800000000, 0.0007972700000000 ] - [ -0.0013984800000000, 0.0044508700000000, 0.0007839700000000 ] - [ -0.0003199600000000, -0.0001734500000000, 0.0001692200000000 ] - [ -0.0020092300000000, -0.0018828500000000, 0.0002393300000000 ] - [ 0.0003904100000000, -0.0000560600000000, 0.0000796800000000 ] - [ 0.0020882500000000, -0.0002048200000000, 0.0002578400000000 ] - [ -0.0583856400000000, 0.0568785700000000, -0.0412592300000000 ] - [ -0.0007407700000000, 0.0016666800000000, 0.0009887600000000 ] - [ 0.0016246900000000, -0.0008487100000000, 0.0008149300000000 ] - [ 0.0067603100000000, -0.0031657500000000, -0.0022029200000000 ] - [ -0.0002591900000000, -0.0030959500000000, 0.0005756500000000 ] - [ -0.0010086700000000, -0.0006910400000000, -0.0001132100000000 ]- atom: 13 displacement: [ 0.0049999999987539, -0.0086602540385638, 0.0000000000000000 ] forces: - [ 0.0006034400000000, -0.0008765900000000, 0.0004273400000000 ] - [ 0.0002069000000000, -0.0009773100000000, -0.0004814700000000 ] - [ -0.0002483900000000, -0.0001987000000000, 0.0001365000000000 ] - [ -0.0005960000000000, -0.0004618200000000, 0.0002064800000000 ] - [ -0.0006765300000000, 0.0003794800000000, 0.0006604000000000 ] - [ -0.0005820300000000, 0.0004077300000000, 0.0002584500000000 ] - [ -0.0010918100000000, -0.0008982100000000, -0.0007049300000000 ] - [ -0.0003565500000000, -0.0006651000000000, 0.0000281900000000 ] - [ 0.0015404900000000, -0.0008839100000000, -0.0006658200000000 ] - [ 0.0006009900000000, -0.0000215700000000, -0.0001817900000000 ] - [ -0.0018291400000000, -0.0027924300000000, 0.0010085200000000 ] - [ -0.0005850800000000, 0.0003004100000000, -0.0000283600000000 ] - [ -0.0855281000000000, 0.0861574000000000, -0.0560688800000000 ] - [ -0.0003102000000000, 0.0002778000000000, 0.0005060600000000 ] - [ 0.0147370400000000, 0.0023943000000000, -0.0001571900000000 ] - [ 0.0000128400000000, 0.0004240300000000, 0.0003977000000000 ] - [ 0.0087250600000000, -0.0221856500000000, -0.0002272000000000 ] - [ 0.0001108400000000, -0.0000759700000000, 0.0005029400000000 ] - [ -0.0004969600000000, 0.0010295600000000, 0.0007885300000000 ] - [ -0.0019217100000000, 0.0058837600000000, 0.0012685300000000 ] - [ -0.0000717100000000, 0.0002026600000000, -0.0005739400000000 ] - [ 0.0024220700000000, -0.0009185600000000, 0.0026769600000000 ] - [ -0.0006632200000000, 0.0005784400000000, 0.0000376100000000 ] - [ -0.0038325500000000, -0.0037317900000000, 0.0105536900000000 ] - [ 0.0008560500000000, -0.0007167700000000, 0.0000840300000000 ] - [ 0.0000502700000000, -0.0001374700000000, 0.0001079900000000 ] - [ 0.0030349500000000, -0.0002962500000000, -0.0006911800000000 ] - [ 0.0002697300000000, 0.0001223600000000, 0.0002465000000000 ] - [ 0.0028949200000000, -0.0021637700000000, -0.0004789900000000 ] - [ 0.0001489100000000, -0.0002098500000000, 0.0002242100000000 ] - [ 0.0012191100000000, -0.0007770200000000, 0.0012780900000000 ] - [ 0.0028076900000000, -0.0010458600000000, -0.0019632300000000 ] - [ 0.0002231300000000, 0.0001069900000000, -0.0001019200000000 ] - [ 0.0011002400000000, 0.0003010600000000, -0.0004543000000000 ] - [ 0.0003991700000000, -0.0004588700000000, -0.0002676100000000 ] - [ 0.0009232500000000, -0.0015344200000000, -0.0004640600000000 ] - [ -0.0002930500000000, -0.0026412600000000, -0.0009193600000000 ] - [ 0.0007819200000000, -0.0013677600000000, -0.0001061500000000 ] - [ -0.0014268300000000, 0.0020860300000000, 0.0013484700000000 ] - [ -0.0002445500000000, 0.0009426300000000, -0.0005102500000000 ] - [ 0.0008911500000000, -0.0010675900000000, 0.0005188000000000 ] - [ -0.0004487100000000, -0.0001594300000000, -0.0004016800000000 ] - [ 0.0002658900000000, 0.0002420500000000, -0.0007954400000000 ] - [ 0.0015037200000000, -0.0038237900000000, -0.0005677800000000 ] - [ 0.0000703300000000, 0.0001774000000000, -0.0001588100000000 ] - [ 0.0017705500000000, 0.0018806100000000, -0.0002378200000000 ] - [ -0.0002534200000000, -0.0001604300000000, -0.0000866800000000 ] - [ -0.0019533500000000, -0.0000092600000000, -0.0002681100000000 ] - [ 0.0615251400000000, -0.0588353400000000, 0.0447482500000000 ] - [ 0.0007473000000000, -0.0016794300000000, -0.0006506800000000 ] - [ -0.0016192900000000, 0.0008443400000000, -0.0011513400000000 ] - [ -0.0067097900000000, 0.0031775800000000, 0.0018285200000000 ] - [ 0.0002673400000000, 0.0031267600000000, -0.0005814900000000 ] - [ 0.0010285600000000, 0.0007287900000000, 0.0001037200000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004667300000000, -0.0005850200000000, 0.0002333700000000 ] - [ 0.0004405200000000, 0.0000909500000000, 0.0003519400000000 ] - [ -0.0000176200000000, 0.0000271300000000, 0.0002657700000000 ] - [ -0.0007404900000000, -0.0004324200000000, 0.0002938900000000 ] - [ -0.0002277700000000, 0.0005449000000000, 0.0003781900000000 ] - [ -0.0003539000000000, 0.0008568000000000, 0.0004373000000000 ] - [ 0.0002545000000000, 0.0001132400000000, -0.0007434100000000 ] - [ -0.0001487500000000, -0.0005154600000000, 0.0005313800000000 ] - [ 0.0010368900000000, -0.0001559200000000, -0.0007694800000000 ] - [ 0.0003051300000000, 0.0003155800000000, 0.0003717500000000 ] - [ -0.0008122500000000, -0.0006671400000000, -0.0007446800000000 ] - [ -0.0005389300000000, 0.0004255800000000, 0.0005542800000000 ] - [ -0.0582234200000000, 0.0305938900000000, -0.0879781800000000 ] - [ 0.0001906700000000, -0.0002866600000000, 0.0019684300000000 ] - [ 0.0003215800000000, 0.0006620800000000, -0.0051184600000000 ] - [ -0.0003349400000000, 0.0000539300000000, 0.0014914900000000 ] - [ -0.0002879800000000, -0.0001514300000000, -0.0051173500000000 ] - [ 0.0000250500000000, 0.0002543400000000, 0.0014879500000000 ] - [ -0.0008262300000000, 0.0005991200000000, 0.0027305500000000 ] - [ 0.0139729400000000, 0.0060216900000000, 0.0162893000000000 ] - [ -0.0004988400000000, 0.0002088600000000, 0.0005955100000000 ] - [ 0.0023731500000000, -0.0018425200000000, 0.0001327900000000 ] - [ -0.0010823400000000, 0.0008994500000000, 0.0028626400000000 ] - [ -0.0017372300000000, -0.0129367200000000, 0.0124301200000000 ] - [ 0.0000456700000000, -0.0001582700000000, -0.0006365400000000 ] - [ 0.0002005600000000, -0.0001053200000000, 0.0005684200000000 ] - [ 0.0012120700000000, -0.0008292300000000, -0.0016420200000000 ] - [ 0.0001538000000000, 0.0002190000000000, 0.0007602000000000 ] - [ 0.0008968800000000, -0.0002317900000000, -0.0012964200000000 ] - [ -0.0000717300000000, -0.0002154000000000, 0.0007501400000000 ] - [ 0.0014330200000000, -0.0010696000000000, 0.0015194500000000 ] - [ -0.0018185600000000, 0.0007843500000000, -0.0005073700000000 ] - [ -0.0000882000000000, -0.0000195400000000, 0.0002606700000000 ] - [ 0.0003503800000000, 0.0001397200000000, -0.0007121700000000 ] - [ 0.0003320100000000, 0.0000770400000000, 0.0002116900000000 ] - [ 0.0002670600000000, -0.0001937000000000, -0.0005765000000000 ] - [ 0.0021828600000000, 0.0005416700000000, 0.0037939900000000 ] - [ 0.0012486500000000, -0.0006908200000000, -0.0017239700000000 ] - [ 0.0000397100000000, 0.0001225100000000, 0.0005424800000000 ] - [ -0.0000106300000000, 0.0004939300000000, -0.0007622900000000 ] - [ 0.0014512500000000, 0.0004913700000000, 0.0004696000000000 ] - [ -0.0014504000000000, -0.0004304100000000, -0.0016249000000000 ] - [ 0.0001420300000000, 0.0006258000000000, -0.0014022400000000 ] - [ 0.0009353900000000, 0.0040615800000000, 0.0058440100000000 ] - [ -0.0002390200000000, -0.0002758500000000, -0.0008558300000000 ] - [ 0.0003909200000000, 0.0009527300000000, 0.0016254500000000 ] - [ 0.0000383800000000, -0.0001848900000000, -0.0006344600000000 ] - [ -0.0006449800000000, 0.0000014200000000, 0.0007741000000000 ] - [ 0.0395495000000000, -0.0282537100000000, 0.0584829500000000 ] - [ 0.0017408900000000, -0.0010906300000000, -0.0061934200000000 ] - [ -0.0013749900000000, 0.0006355800000000, -0.0027623700000000 ] - [ -0.0005806000000000, 0.0004467600000000, 0.0039860000000000 ] - [ -0.0005357800000000, 0.0004685600000000, 0.0003785500000000 ] - [ 0.0006474100000000, -0.0004071300000000, -0.0015722900000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005261200000000, 0.0002039400000000, 0.0001219500000000 ] - [ 0.0005476200000000, -0.0004782700000000, -0.0000075100000000 ] - [ -0.0008195600000000, -0.0007138600000000, 0.0000849200000000 ] - [ -0.0000949600000000, -0.0002395400000000, 0.0000422400000000 ] - [ 0.0000569400000000, 0.0005099400000000, -0.0000202300000000 ] - [ 0.0001846100000000, 0.0001971700000000, -0.0000885300000000 ] - [ -0.0004275200000000, -0.0011789300000000, 0.0004099700000000 ] - [ -0.0000243100000000, -0.0005473100000000, -0.0008725100000000 ] - [ -0.0000463000000000, 0.0005402000000000, 0.0004295100000000 ] - [ 0.0006851600000000, 0.0000664200000000, -0.0007199100000000 ] - [ -0.0000166400000000, 0.0013259500000000, 0.0004127600000000 ] - [ -0.0002910600000000, 0.0002454600000000, -0.0009039000000000 ] - [ 0.0559792800000000, -0.0292638700000000, 0.0866813500000000 ] - [ -0.0006701600000000, 0.0001993400000000, -0.0018629100000000 ] - [ -0.0002610900000000, -0.0001976400000000, 0.0052201000000000 ] - [ 0.0005128900000000, 0.0003897800000000, -0.0013799500000000 ] - [ 0.0005543100000000, -0.0001208200000000, 0.0052226100000000 ] - [ 0.0002920800000000, -0.0006366900000000, -0.0013827500000000 ] - [ 0.0010010600000000, -0.0004147500000000, -0.0026738700000000 ] - [ -0.0135150000000000, -0.0056848700000000, -0.0158904200000000 ] - [ 0.0005859200000000, -0.0004402300000000, -0.0005096400000000 ] - [ -0.0022967300000000, 0.0016180800000000, -0.0000730000000000 ] - [ 0.0008460100000000, -0.0008798900000000, -0.0028063900000000 ] - [ 0.0014491400000000, 0.0127036400000000, -0.0121198400000000 ] - [ -0.0002795800000000, 0.0001129600000000, 0.0005599100000000 ] - [ -0.0004335900000000, 0.0000594500000000, -0.0006461200000000 ] - [ -0.0010567800000000, 0.0006323500000000, 0.0015709600000000 ] - [ -0.0000034700000000, -0.0004172800000000, -0.0008431700000000 ] - [ -0.0008141500000000, 0.0004639900000000, 0.0012225300000000 ] - [ 0.0001551200000000, 0.0004514100000000, -0.0008356600000000 ] - [ -0.0012830500000000, 0.0006189100000000, -0.0016400000000000 ] - [ 0.0019764500000000, -0.0012382000000000, 0.0003939500000000 ] - [ -0.0004031100000000, 0.0000985800000000, -0.0003605500000000 ] - [ -0.0008338700000000, -0.0000588200000000, 0.0006022700000000 ] - [ -0.0000335900000000, 0.0003038500000000, -0.0003148400000000 ] - [ 0.0000342500000000, 0.0005691400000000, 0.0004633400000000 ] - [ -0.0026290500000000, -0.0009671300000000, -0.0039711600000000 ] - [ -0.0014454200000000, 0.0003370300000000, 0.0017339900000000 ] - [ 0.0003578100000000, -0.0001116400000000, -0.0005612800000000 ] - [ 0.0004005300000000, -0.0004772700000000, 0.0007665600000000 ] - [ -0.0016403600000000, -0.0001396300000000, -0.0004944700000000 ] - [ 0.0012622400000000, 0.0007764500000000, 0.0016202500000000 ] - [ -0.0000052400000000, -0.0004007600000000, 0.0014099000000000 ] - [ -0.0008040700000000, -0.0036958800000000, -0.0058237800000000 ] - [ -0.0000307800000000, 0.0002883600000000, 0.0008677000000000 ] - [ -0.0006721300000000, -0.0009486800000000, -0.0016035800000000 ] - [ 0.0001040700000000, -0.0000441500000000, 0.0006287000000000 ] - [ 0.0007965900000000, -0.0002368900000000, -0.0007725700000000 ] - [ -0.0376174900000000, 0.0267949300000000, -0.0571127400000000 ] - [ -0.0017678400000000, 0.0011023300000000, 0.0065685000000000 ] - [ 0.0013854400000000, -0.0006474800000000, 0.0024178300000000 ] - [ 0.0005683000000000, -0.0004482500000000, -0.0043304600000000 ] - [ 0.0005664000000000, -0.0004230200000000, -0.0004108900000000 ] - [ -0.0006114300000000, 0.0004420700000000, 0.0015808400000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002562100000000, -0.0011357800000000, -0.0002759300000000 ] - [ 0.0004797500000000, -0.0003211600000000, 0.0001568300000000 ] - [ 0.0000498300000000, -0.0002602700000000, 0.0001427100000000 ] - [ -0.0002358700000000, -0.0003660900000000, 0.0002404600000000 ] - [ -0.0004588800000000, 0.0019391600000000, 0.0004709900000000 ] - [ -0.0002004300000000, 0.0006718800000000, 0.0003151300000000 ] - [ 0.0002148200000000, -0.0001907300000000, -0.0000953500000000 ] - [ 0.0003240300000000, -0.0002253600000000, 0.0000876000000000 ] - [ 0.0007669500000000, -0.0000279800000000, -0.0002822000000000 ] - [ 0.0009173300000000, -0.0002062800000000, -0.0004044200000000 ] - [ -0.0008207100000000, 0.0005481000000000, -0.0000995800000000 ] - [ -0.0008364800000000, 0.0001850700000000, -0.0000233200000000 ] - [ -0.0009293200000000, 0.0002086100000000, -0.0008423300000000 ] - [ 0.0036839900000000, 0.0044520200000000, 0.0137458600000000 ] - [ -0.0006756600000000, -0.0002964200000000, 0.0013231900000000 ] - [ 0.0014743000000000, -0.0044303600000000, -0.0102675000000000 ] - [ -0.0002565200000000, -0.0001912000000000, 0.0000548300000000 ] - [ -0.0017183100000000, 0.0003462900000000, 0.0004013800000000 ] - [ -0.0436543700000000, -0.0055761600000000, -0.0158099500000000 ] - [ -0.0003941200000000, 0.0001419600000000, 0.0001373000000000 ] - [ 0.0002040100000000, -0.0108228400000000, -0.0002931400000000 ] - [ -0.0002112100000000, -0.0002615500000000, 0.0000616100000000 ] - [ 0.0042196500000000, 0.0130338100000000, 0.0004667400000000 ] - [ -0.0003757400000000, 0.0001640300000000, 0.0002450600000000 ] - [ 0.0003279700000000, 0.0001074100000000, 0.0003622400000000 ] - [ 0.0005857900000000, 0.0004267300000000, -0.0002948900000000 ] - [ 0.0004405700000000, -0.0001459300000000, -0.0000366700000000 ] - [ 0.0012162600000000, -0.0001830400000000, -0.0002763700000000 ] - [ 0.0002862500000000, 0.0000388900000000, -0.0000970100000000 ] - [ 0.0008120500000000, -0.0002007800000000, 0.0001663300000000 ] - [ 0.0034736100000000, -0.0010326900000000, 0.0006509800000000 ] - [ 0.0004140900000000, -0.0003538000000000, 0.0001665100000000 ] - [ 0.0037968400000000, 0.0011618400000000, -0.0012077700000000 ] - [ 0.0000376000000000, 0.0001055300000000, -0.0001411700000000 ] - [ 0.0006608100000000, 0.0003532300000000, -0.0001025700000000 ] - [ 0.0002798300000000, 0.0002440900000000, 0.0000229200000000 ] - [ -0.0018955600000000, -0.0006187500000000, 0.0014139900000000 ] - [ -0.0010818000000000, -0.0004719300000000, -0.0008307900000000 ] - [ 0.0003596800000000, 0.0006898500000000, -0.0003508600000000 ] - [ 0.0002955300000000, 0.0002961700000000, -0.0000254600000000 ] - [ 0.0040620800000000, 0.0009488300000000, 0.0022376300000000 ] - [ 0.0001406000000000, -0.0004286000000000, 0.0007816400000000 ] - [ 0.0054015600000000, -0.0023474100000000, 0.0029804200000000 ] - [ 0.0001998200000000, 0.0002965100000000, 0.0000285700000000 ] - [ -0.0003519400000000, -0.0014448600000000, -0.0002948400000000 ] - [ -0.0001237400000000, -0.0002099000000000, -0.0000502300000000 ] - [ -0.0017670400000000, 0.0008461200000000, 0.0004742600000000 ] - [ -0.0001742000000000, 0.0000153200000000, -0.0001468300000000 ] - [ 0.0023106000000000, 0.0000003100000000, -0.0002569400000000 ] - [ 0.0251646500000000, 0.0053046000000000, 0.0056440100000000 ] - [ -0.0055721600000000, -0.0005970300000000, 0.0003437100000000 ] - [ -0.0011154400000000, 0.0000542300000000, -0.0004782500000000 ] - [ 0.0005230000000000, -0.0003872100000000, 0.0000832800000000 ] - [ -0.0005305400000000, 0.0001535000000000, -0.0002217800000000 ]- atom: 19 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007404100000000, 0.0007597600000000, 0.0006205500000000 ] - [ 0.0005188600000000, -0.0000617800000000, 0.0001883500000000 ] - [ -0.0008861900000000, -0.0004259700000000, 0.0001941200000000 ] - [ -0.0006004300000000, -0.0003274200000000, 0.0001021700000000 ] - [ 0.0002796600000000, -0.0008688100000000, -0.0001252100000000 ] - [ 0.0000235100000000, 0.0003867100000000, 0.0000317700000000 ] - [ -0.0003964700000000, -0.0008770700000000, -0.0002434900000000 ] - [ -0.0005049700000000, -0.0008439600000000, -0.0004250200000000 ] - [ 0.0002323600000000, 0.0004084000000000, -0.0000594400000000 ] - [ 0.0000828100000000, 0.0005854800000000, 0.0000628000000000 ] - [ -0.0000129000000000, 0.0001289600000000, -0.0002386800000000 ] - [ 0.0000054400000000, 0.0004886600000000, -0.0003204700000000 ] - [ 0.0004546300000000, -0.0002971200000000, 0.0009675200000000 ] - [ -0.0041372600000000, -0.0045714100000000, -0.0137541700000000 ] - [ 0.0008482500000000, 0.0007354600000000, -0.0011993900000000 ] - [ -0.0013437100000000, 0.0048413200000000, 0.0103244700000000 ] - [ 0.0005661100000000, -0.0001877700000000, 0.0000580000000000 ] - [ 0.0020313000000000, -0.0007079500000000, -0.0002765500000000 ] - [ 0.0438000900000000, 0.0053203200000000, 0.0157845500000000 ] - [ 0.0005511000000000, 0.0000429300000000, -0.0000659000000000 ] - [ -0.0001784200000000, 0.0105607100000000, 0.0003527300000000 ] - [ 0.0002902600000000, 0.0000369200000000, 0.0000069800000000 ] - [ -0.0044643600000000, -0.0131417300000000, -0.0004082100000000 ] - [ 0.0001307700000000, -0.0001319800000000, -0.0001752900000000 ] - [ -0.0005589000000000, -0.0001487200000000, -0.0004225500000000 ] - [ -0.0008142600000000, -0.0004697300000000, 0.0002292500000000 ] - [ -0.0002914700000000, -0.0000519300000000, -0.0000264700000000 ] - [ -0.0010642200000000, -0.0000223100000000, 0.0001979900000000 ] - [ -0.0001992700000000, 0.0001948800000000, 0.0000283300000000 ] - [ -0.0007276400000000, 0.0004351600000000, -0.0002391300000000 ] - [ -0.0033359700000000, 0.0005874300000000, -0.0007854300000000 ] - [ -0.0002476600000000, -0.0001010800000000, -0.0002856300000000 ] - [ -0.0042357700000000, -0.0010755600000000, 0.0010799700000000 ] - [ -0.0005265700000000, -0.0000324000000000, 0.0000316900000000 ] - [ -0.0003647200000000, 0.0000345500000000, -0.0000152600000000 ] - [ 0.0000145700000000, 0.0001369400000000, -0.0001376200000000 ] - [ 0.0016870600000000, 0.0002654400000000, -0.0014183500000000 ] - [ 0.0008661600000000, 0.0001080800000000, 0.0008268000000000 ] - [ 0.0000460900000000, -0.0006823600000000, 0.0003519200000000 ] - [ 0.0001106900000000, -0.0002845000000000, 0.0000180000000000 ] - [ -0.0041225200000000, -0.0004890700000000, -0.0020677300000000 ] - [ -0.0003255700000000, 0.0007945500000000, -0.0007962200000000 ] - [ -0.0054087400000000, 0.0027923600000000, -0.0031155200000000 ] - [ -0.0000655900000000, -0.0000643700000000, -0.0000329800000000 ] - [ 0.0000754200000000, 0.0014447300000000, 0.0003052800000000 ] - [ -0.0001485700000000, 0.0002177500000000, 0.0000558100000000 ] - [ 0.0019183500000000, -0.0010696900000000, -0.0004751300000000 ] - [ 0.0003166000000000, -0.0002459000000000, 0.0001336700000000 ] - [ -0.0023129300000000, -0.0000001900000000, 0.0005946300000000 ] - [ -0.0250566800000000, -0.0049522600000000, -0.0050267900000000 ] - [ 0.0055633500000000, 0.0005738400000000, -0.0006523700000000 ] - [ 0.0011094200000000, -0.0000584800000000, 0.0001278500000000 ] - [ -0.0004895000000000, 0.0004189100000000, -0.0000949400000000 ] - [ 0.0005579700000000, -0.0001087100000000, 0.0002087700000000 ]- atom: 19 displacement: [ -0.0049999999987539, 0.0086602540385638, 0.0000000000000000 ] forces: - [ -0.0004163500000000, 0.0027839500000000, 0.0009722500000000 ] - [ 0.0002761400000000, 0.0001426500000000, 0.0001497900000000 ] - [ -0.0006192800000000, 0.0009168500000000, -0.0003388400000000 ] - [ -0.0005108300000000, -0.0002098200000000, 0.0003245000000000 ] - [ 0.0006968000000000, 0.0033655400000000, 0.0008730300000000 ] - [ 0.0001921100000000, 0.0007021800000000, -0.0000371900000000 ] - [ 0.0002489700000000, 0.0002137100000000, 0.0000678600000000 ] - [ 0.0002734000000000, 0.0000326300000000, 0.0000003100000000 ] - [ -0.0002308400000000, 0.0010982500000000, 0.0001359000000000 ] - [ -0.0003809800000000, 0.0011913500000000, 0.0002905900000000 ] - [ -0.0004237100000000, 0.0018107800000000, 0.0008707400000000 ] - [ -0.0001924400000000, 0.0020697100000000, -0.0020704800000000 ] - [ 0.0002312600000000, -0.0010509200000000, 0.0009634900000000 ] - [ 0.0016358600000000, -0.0059001600000000, -0.0016717500000000 ] - [ 0.0002984300000000, -0.0003524100000000, -0.0002244400000000 ] - [ -0.0049979700000000, 0.0009696500000000, 0.0119121000000000 ] - [ 0.0004087100000000, -0.0004510300000000, -0.0004722500000000 ] - [ 0.0014915200000000, 0.0018093100000000, 0.0024047900000000 ] - [ 0.0176569500000000, -0.1051610000000000, -0.0441290900000000 ] - [ 0.0003569700000000, -0.0001953300000000, 0.0003923000000000 ] - [ -0.0092733500000000, 0.0206631400000000, -0.0000864700000000 ] - [ 0.0001307700000000, -0.0001603500000000, 0.0004043700000000 ] - [ 0.0090885400000000, 0.0055883500000000, -0.0002251800000000 ] - [ 0.0000373500000000, -0.0001807100000000, 0.0002760900000000 ] - [ 0.0001852500000000, -0.0000631900000000, 0.0002781700000000 ] - [ 0.0000286000000000, -0.0001542000000000, -0.0000927000000000 ] - [ -0.0000727000000000, -0.0001653000000000, 0.0001140900000000 ] - [ -0.0004274900000000, -0.0007156100000000, -0.0004340200000000 ] - [ -0.0002772700000000, 0.0002087000000000, 0.0002133800000000 ] - [ -0.0007847900000000, 0.0005279900000000, -0.0003943600000000 ] - [ -0.0028047300000000, -0.0000371900000000, -0.0009303600000000 ] - [ -0.0000370700000000, -0.0002813900000000, 0.0000388100000000 ] - [ -0.0012345600000000, -0.0009075800000000, -0.0001303000000000 ] - [ -0.0004674000000000, -0.0001485600000000, 0.0002422700000000 ] - [ -0.0000031500000000, 0.0013505700000000, 0.0001293900000000 ] - [ 0.0001255700000000, 0.0003735500000000, 0.0001558700000000 ] - [ 0.0001415600000000, 0.0012753400000000, 0.0001430200000000 ] - [ -0.0003107200000000, -0.0000491300000000, -0.0002144900000000 ] - [ 0.0007440000000000, -0.0021286700000000, 0.0013874300000000 ] - [ 0.0005119900000000, -0.0008491800000000, -0.0005341700000000 ] - [ -0.0031902700000000, 0.0013695400000000, -0.0017089800000000 ] - [ -0.0003924900000000, 0.0015715000000000, -0.0002953900000000 ] - [ -0.0038372200000000, 0.0050948800000000, -0.0019479300000000 ] - [ 0.0003185600000000, 0.0001883500000000, -0.0007166900000000 ] - [ -0.0014305400000000, -0.0015894300000000, -0.0000188300000000 ] - [ -0.0004661400000000, -0.0002154900000000, -0.0001312200000000 ] - [ 0.0028406700000000, -0.0002213400000000, -0.0002928500000000 ] - [ 0.0003209900000000, -0.0001780500000000, -0.0001328100000000 ] - [ -0.0011998300000000, 0.0015070100000000, -0.0004624100000000 ] - [ -0.0082406200000000, 0.0730949800000000, 0.0363230400000000 ] - [ 0.0026871400000000, -0.0003510000000000, 0.0007449200000000 ] - [ 0.0003180100000000, 0.0001765900000000, -0.0009661000000000 ] - [ 0.0005199600000000, -0.0058176000000000, -0.0016447200000000 ] - [ 0.0004566500000000, -0.0025624200000000, 0.0004955000000000 ]- atom: 19 displacement: [ 0.0049999999987539, -0.0086602540385638, 0.0000000000000000 ] forces: - [ 0.0014526500000000, -0.0031228200000000, -0.0006034500000000 ] - [ 0.0007556200000000, -0.0005115700000000, 0.0002006000000000 ] - [ -0.0002128100000000, -0.0016298500000000, 0.0006831100000000 ] - [ -0.0003268500000000, -0.0005150100000000, 0.0000223100000000 ] - [ -0.0008763400000000, -0.0022678500000000, -0.0005165900000000 ] - [ -0.0003967000000000, 0.0003785900000000, 0.0003896300000000 ] - [ -0.0004510100000000, -0.0012977600000000, -0.0004107800000000 ] - [ -0.0004775800000000, -0.0011185700000000, -0.0003461700000000 ] - [ 0.0012656700000000, -0.0007283200000000, -0.0004805300000000 ] - [ 0.0014230600000000, -0.0008278700000000, -0.0006496200000000 ] - [ -0.0004042100000000, -0.0010953700000000, -0.0012074000000000 ] - [ -0.0006370500000000, -0.0013554000000000, 0.0017057100000000 ] - [ -0.0006841000000000, 0.0009586900000000, -0.0008187300000000 ] - [ -0.0020149100000000, 0.0058429400000000, 0.0019361600000000 ] - [ -0.0001323400000000, 0.0007877300000000, 0.0003610400000000 ] - [ 0.0051923000000000, -0.0004981200000000, -0.0118837800000000 ] - [ -0.0001061400000000, 0.0000969600000000, 0.0006196900000000 ] - [ -0.0012007100000000, -0.0021491200000000, -0.0022595800000000 ] - [ -0.0166234000000000, 0.1081216700000000, 0.0468963600000000 ] - [ -0.0002080300000000, 0.0003644900000000, -0.0003617500000000 ] - [ 0.0095893600000000, -0.0214164900000000, 0.0001230500000000 ] - [ -0.0000572100000000, -0.0000510700000000, -0.0003688600000000 ] - [ -0.0093875700000000, -0.0055230400000000, 0.0002718200000000 ] - [ -0.0002717100000000, 0.0002122000000000, -0.0002357800000000 ] - [ -0.0004094700000000, 0.0000186600000000, -0.0003146600000000 ] - [ -0.0002475700000000, 0.0001056900000000, 0.0000644400000000 ] - [ 0.0002140000000000, -0.0000175200000000, -0.0001449500000000 ] - [ 0.0005719300000000, 0.0005233700000000, 0.0003921700000000 ] - [ 0.0003471200000000, 0.0000061900000000, -0.0002424900000000 ] - [ 0.0008545300000000, -0.0003119800000000, 0.0003530800000000 ] - [ 0.0029310700000000, -0.0004077500000000, 0.0007725300000000 ] - [ 0.0001878700000000, -0.0001617500000000, -0.0001848800000000 ] - [ 0.0007536300000000, 0.0009871800000000, -0.0000078200000000 ] - [ 0.0000023200000000, 0.0002321200000000, -0.0003851000000000 ] - [ 0.0002883200000000, -0.0009991800000000, -0.0002776100000000 ] - [ 0.0001633200000000, -0.0000173100000000, -0.0003020700000000 ] - [ -0.0003508900000000, -0.0016165600000000, -0.0001398800000000 ] - [ 0.0000989200000000, -0.0002976400000000, 0.0002066000000000 ] - [ -0.0003518200000000, 0.0021489200000000, -0.0014035000000000 ] - [ -0.0001268800000000, 0.0008620800000000, 0.0005318100000000 ] - [ 0.0029781900000000, -0.0010058500000000, 0.0016845800000000 ] - [ 0.0002184600000000, -0.0012271500000000, 0.0002822200000000 ] - [ 0.0035728400000000, -0.0044898300000000, 0.0016647900000000 ] - [ -0.0001935200000000, 0.0000351100000000, 0.0007120200000000 ] - [ 0.0011717600000000, 0.0015898900000000, 0.0000309900000000 ] - [ 0.0002081300000000, 0.0002221800000000, 0.0001377900000000 ] - [ -0.0027070100000000, -0.0000098400000000, 0.0002933300000000 ] - [ -0.0001845500000000, -0.0000411900000000, 0.0001242700000000 ] - [ 0.0011945300000000, -0.0015233300000000, 0.0008153000000000 ] - [ 0.0075363900000000, -0.0758672100000000, -0.0383683900000000 ] - [ -0.0026603200000000, 0.0003600900000000, -0.0010848200000000 ] - [ -0.0003174000000000, -0.0001760500000000, 0.0006160500000000 ] - [ -0.0005141100000000, 0.0058267000000000, 0.0016050000000000 ] - [ -0.0004398300000000, 0.0025969500000000, -0.0004972600000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001121800000000, 0.0006741700000000, -0.0004191300000000 ] - [ 0.0006991100000000, -0.0000957100000000, 0.0008705400000000 ] - [ -0.0004529200000000, 0.0002665300000000, -0.0004101300000000 ] - [ -0.0003890800000000, -0.0004095700000000, 0.0007094700000000 ] - [ 0.0002326100000000, 0.0021999300000000, -0.0003269100000000 ] - [ -0.0003419200000000, 0.0005750300000000, 0.0008988300000000 ] - [ 0.0001029400000000, -0.0000615500000000, -0.0000087700000000 ] - [ 0.0000858100000000, -0.0003514200000000, -0.0000390100000000 ] - [ 0.0003043500000000, 0.0005269000000000, -0.0000641400000000 ] - [ 0.0002350500000000, 0.0004544100000000, 0.0000222100000000 ] - [ -0.0006297600000000, 0.0023675300000000, 0.0004691800000000 ] - [ -0.0004694100000000, -0.0009094600000000, 0.0004738800000000 ] - [ -0.0004370600000000, -0.0010520100000000, 0.0027794400000000 ] - [ 0.0132272800000000, 0.0062457500000000, 0.0160017900000000 ] - [ 0.0000745400000000, -0.0010824800000000, 0.0029098900000000 ] - [ -0.0103016400000000, 0.0076228500000000, 0.0122282300000000 ] - [ 0.0000445700000000, -0.0008081300000000, 0.0006120800000000 ] - [ 0.0004497400000000, 0.0027183700000000, 0.0001804700000000 ] - [ -0.0156071700000000, -0.0604369900000000, -0.0851189500000000 ] - [ 0.0001902300000000, 0.0005885200000000, 0.0019824700000000 ] - [ -0.0002368700000000, -0.0004295800000000, -0.0050935800000000 ] - [ 0.0002920500000000, -0.0005150900000000, 0.0014730200000000 ] - [ 0.0003312800000000, -0.0000555700000000, -0.0050868500000000 ] - [ -0.0005438500000000, -0.0001858100000000, 0.0014737000000000 ] - [ 0.0005712600000000, 0.0000310900000000, 0.0007597700000000 ] - [ -0.0004718200000000, -0.0001335700000000, -0.0006445400000000 ] - [ 0.0000862000000000, 0.0000492800000000, 0.0004496800000000 ] - [ 0.0003202700000000, -0.0007185200000000, -0.0008852600000000 ] - [ -0.0001872700000000, 0.0000644900000000, 0.0004194700000000 ] - [ 0.0004189300000000, 0.0001129000000000, -0.0005433800000000 ] - [ -0.0003767400000000, -0.0001025000000000, -0.0013252800000000 ] - [ 0.0003159300000000, -0.0004329100000000, 0.0007265800000000 ] - [ 0.0008674000000000, 0.0001732300000000, -0.0016680500000000 ] - [ -0.0004475300000000, -0.0001378000000000, 0.0007396800000000 ] - [ 0.0002291300000000, 0.0003581200000000, -0.0006617300000000 ] - [ 0.0002077300000000, 0.0003581600000000, 0.0005416500000000 ] - [ 0.0012192300000000, 0.0006072200000000, 0.0004018200000000 ] - [ -0.0014634300000000, -0.0005910100000000, -0.0015787200000000 ] - [ 0.0003621000000000, 0.0000144600000000, 0.0005202000000000 ] - [ 0.0002392400000000, -0.0005068800000000, -0.0007298800000000 ] - [ 0.0007953200000000, 0.0007190100000000, 0.0027450600000000 ] - [ 0.0006080900000000, 0.0014660000000000, -0.0017404400000000 ] - [ 0.0038821400000000, -0.0021362900000000, 0.0059642700000000 ] - [ 0.0004336100000000, -0.0001878600000000, -0.0014207900000000 ] - [ -0.0006180900000000, -0.0006746400000000, 0.0008793400000000 ] - [ -0.0001345500000000, -0.0000479500000000, -0.0006862800000000 ] - [ 0.0011272000000000, -0.0004578400000000, 0.0016235200000000 ] - [ -0.0002268100000000, 0.0000402800000000, -0.0008749100000000 ] - [ 0.0003514700000000, 0.0020032400000000, -0.0062223800000000 ] - [ 0.0053967100000000, 0.0453464000000000, 0.0572937700000000 ] - [ -0.0004856800000000, -0.0000907100000000, 0.0031572900000000 ] - [ -0.0003713700000000, 0.0002265100000000, -0.0024696300000000 ] - [ 0.0004921100000000, -0.0036515000000000, 0.0006675300000000 ] - [ 0.0001115000000000, 0.0004529400000000, -0.0019560700000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0011118200000000, -0.0010498100000000, 0.0007570700000000 ] - [ 0.0003140200000000, -0.0002816700000000, -0.0005198300000000 ] - [ -0.0003822800000000, -0.0009578000000000, 0.0007433900000000 ] - [ -0.0004484100000000, -0.0002978100000000, -0.0003615500000000 ] - [ -0.0004093400000000, -0.0011318700000000, 0.0006633500000000 ] - [ 0.0001520400000000, 0.0004931100000000, -0.0005428100000000 ] - [ -0.0002895200000000, -0.0010095200000000, -0.0003371600000000 ] - [ -0.0002726800000000, -0.0007253400000000, -0.0002932800000000 ] - [ 0.0007046300000000, -0.0001511900000000, -0.0002881500000000 ] - [ 0.0007821500000000, -0.0000845800000000, -0.0003669100000000 ] - [ -0.0002031000000000, -0.0016611500000000, -0.0008089400000000 ] - [ -0.0003625000000000, 0.0015936200000000, -0.0008124200000000 ] - [ -0.0000380700000000, 0.0009512200000000, -0.0026127700000000 ] - [ -0.0139990500000000, -0.0064599800000000, -0.0161715900000000 ] - [ 0.0001028200000000, 0.0015044900000000, -0.0027489200000000 ] - [ 0.0106922300000000, -0.0073365400000000, -0.0123152300000000 ] - [ 0.0002610300000000, 0.0004288900000000, -0.0004817900000000 ] - [ -0.0001406900000000, -0.0030760800000000, -0.0000183200000000 ] - [ 0.0159648500000000, 0.0628935800000000, 0.0864416600000000 ] - [ -0.0000353600000000, -0.0004015100000000, -0.0019196400000000 ] - [ 0.0002626900000000, 0.0003175500000000, 0.0051488100000000 ] - [ -0.0002121600000000, 0.0002893500000000, -0.0014182300000000 ] - [ -0.0005050800000000, 0.0001856900000000, 0.0051530400000000 ] - [ 0.0002987900000000, 0.0002102900000000, -0.0014147000000000 ] - [ -0.0007897300000000, -0.0000738700000000, -0.0007997800000000 ] - [ 0.0002414900000000, 0.0000939500000000, 0.0005998400000000 ] - [ 0.0000601400000000, -0.0002318200000000, -0.0004908500000000 ] - [ -0.0001749800000000, 0.0005261400000000, 0.0008413100000000 ] - [ 0.0002645500000000, 0.0001610000000000, -0.0004675400000000 ] - [ -0.0003316700000000, 0.0001188900000000, 0.0004920500000000 ] - [ 0.0005389600000000, -0.0003453100000000, 0.0011869500000000 ] - [ -0.0001705300000000, -0.0000079400000000, -0.0008737800000000 ] - [ -0.0013502200000000, -0.0000944100000000, 0.0015361200000000 ] - [ -0.0000172000000000, 0.0002252800000000, -0.0008777200000000 ] - [ 0.0000635300000000, 0.0000122300000000, 0.0005258800000000 ] - [ 0.0000870400000000, -0.0000050000000000, -0.0006865100000000 ] - [ -0.0014069900000000, -0.0009305400000000, -0.0003853400000000 ] - [ 0.0012798200000000, 0.0002633700000000, 0.0015773300000000 ] - [ 0.0000055300000000, -0.0000043100000000, -0.0005084200000000 ] - [ 0.0001291900000000, 0.0005240400000000, 0.0007203100000000 ] - [ -0.0007909500000000, -0.0002941000000000, -0.0025991000000000 ] - [ -0.0007772100000000, -0.0011464400000000, 0.0017279800000000 ] - [ -0.0038505700000000, 0.0024417000000000, -0.0059709600000000 ] - [ -0.0003045200000000, 0.0004008500000000, 0.0014177600000000 ] - [ 0.0003652700000000, 0.0006758400000000, -0.0008774900000000 ] - [ -0.0001157300000000, 0.0000581100000000, 0.0006988500000000 ] - [ -0.0009857500000000, 0.0002479100000000, -0.0016398100000000 ] - [ 0.0003557800000000, -0.0002509800000000, 0.0008704200000000 ] - [ -0.0003546400000000, -0.0019852900000000, 0.0065404600000000 ] - [ -0.0056188900000000, -0.0477361700000000, -0.0579473500000000 ] - [ 0.0004812100000000, 0.0000839700000000, -0.0035074000000000 ] - [ 0.0003682500000000, -0.0002323500000000, 0.0021366700000000 ] - [ -0.0004637300000000, 0.0036670200000000, -0.0006445500000000 ] - [ -0.0000862900000000, -0.0004047000000000, 0.0019295900000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004018500000000, -0.0017310000000000, -0.0001498100000000 ] - [ 0.0004523600000000, -0.0003955100000000, 0.0001786700000000 ] - [ 0.0020286400000000, -0.0021276100000000, 0.0020111600000000 ] - [ -0.0003014900000000, -0.0007133200000000, 0.0005899800000000 ] - [ 0.0008105300000000, -0.0007711800000000, -0.0001573100000000 ] - [ -0.0000482700000000, 0.0003928000000000, 0.0002403300000000 ] - [ 0.0023772100000000, -0.0007915100000000, 0.0004102000000000 ] - [ 0.0003378500000000, -0.0005461900000000, -0.0001872800000000 ] - [ -0.0004686900000000, -0.0009243800000000, 0.0004859900000000 ] - [ 0.0003601100000000, 0.0000376200000000, -0.0003783400000000 ] - [ -0.0006323200000000, -0.0011767600000000, 0.0002201700000000 ] - [ -0.0004227200000000, -0.0000282100000000, -0.0001171900000000 ] - [ 0.0041001400000000, 0.0026659100000000, 0.0026063600000000 ] - [ 0.0001823800000000, -0.0008135400000000, 0.0014022500000000 ] - [ -0.0025126400000000, -0.0000272200000000, 0.0002271000000000 ] - [ -0.0009335000000000, 0.0000926400000000, 0.0005773600000000 ] - [ -0.0011948100000000, 0.0012614000000000, -0.0010027700000000 ] - [ -0.0005013200000000, 0.0007209100000000, 0.0012470300000000 ] - [ -0.0017155500000000, -0.0006498800000000, 0.0013717900000000 ] - [ -0.0008938400000000, -0.0007043000000000, -0.0013247400000000 ] - [ -0.0020852000000000, 0.0005200300000000, -0.0000330300000000 ] - [ -0.0008608700000000, 0.0001695600000000, -0.0004309700000000 ] - [ 0.0021049200000000, -0.0018709500000000, -0.0008787800000000 ] - [ 0.0005221100000000, 0.0008646100000000, -0.0014331100000000 ] - [ -0.0010269100000000, 0.0012770100000000, 0.0000520000000000 ] - [ -0.0004039500000000, 0.0004830500000000, -0.0004616800000000 ] - [ 0.0040852900000000, 0.0011535500000000, -0.0007389400000000 ] - [ 0.0003041200000000, 0.0001172300000000, -0.0007381100000000 ] - [ 0.0011685900000000, 0.0013631700000000, -0.0000548500000000 ] - [ 0.0002498400000000, 0.0005121000000000, -0.0003646400000000 ] - [ 0.0021359200000000, -0.0008258800000000, 0.0004987800000000 ] - [ 0.0015651100000000, -0.0001038700000000, 0.0010656400000000 ] - [ -0.0009021900000000, 0.0015226100000000, -0.0015843400000000 ] - [ -0.0013396000000000, 0.0002380100000000, 0.0013096900000000 ] - [ 0.0001152100000000, 0.0013292500000000, -0.0000268700000000 ] - [ 0.0001739200000000, 0.0008972400000000, 0.0002669300000000 ] - [ -0.0235671900000000, -0.0015962400000000, -0.0005492100000000 ] - [ -0.0011086300000000, 0.0000359600000000, -0.0000598400000000 ] - [ 0.0012892200000000, -0.0010419800000000, 0.0000244900000000 ] - [ 0.0004658400000000, -0.0004952200000000, -0.0000578600000000 ] - [ 0.0018918300000000, 0.0007081300000000, 0.0000092000000000 ] - [ 0.0005616100000000, 0.0004560800000000, -0.0000378600000000 ] - [ -0.0004539600000000, 0.0014487200000000, -0.0005270300000000 ] - [ -0.0004493700000000, 0.0016592200000000, 0.0007160400000000 ] - [ -0.0009401900000000, -0.0012062000000000, -0.0002982400000000 ] - [ -0.0008633500000000, -0.0010434900000000, 0.0001462900000000 ] - [ 0.0019229300000000, 0.0001429600000000, 0.0015395900000000 ] - [ 0.0019194300000000, 0.0003938800000000, -0.0014422000000000 ] - [ 0.0067347600000000, -0.0021007100000000, 0.0066970300000000 ] - [ 0.0062436100000000, -0.0000222100000000, -0.0060296200000000 ] - [ -0.0004584000000000, -0.0036607200000000, 0.0029635500000000 ] - [ -0.0001287600000000, -0.0062172400000000, -0.0051744100000000 ] - [ 0.0007232800000000, 0.0102879300000000, -0.0024199100000000 ] - [ -0.0002112000000000, 0.0008337200000000, -0.0001986900000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013940100000000, 0.0013456400000000, 0.0004960300000000 ] - [ 0.0005411000000000, 0.0000113800000000, 0.0001659800000000 ] - [ -0.0029988800000000, 0.0013194300000000, -0.0017603600000000 ] - [ -0.0005365900000000, 0.0000266300000000, -0.0002507400000000 ] - [ -0.0009820000000000, 0.0018193800000000, 0.0004991000000000 ] - [ -0.0001219200000000, 0.0006606300000000, 0.0001051200000000 ] - [ -0.0025672300000000, -0.0002843000000000, -0.0007587500000000 ] - [ -0.0005142100000000, -0.0005203800000000, -0.0001513500000000 ] - [ 0.0014600300000000, 0.0013144300000000, -0.0008286300000000 ] - [ 0.0006351600000000, 0.0003433000000000, 0.0000349600000000 ] - [ -0.0002023700000000, 0.0018345000000000, -0.0005602000000000 ] - [ -0.0004082200000000, 0.0006918700000000, -0.0002203400000000 ] - [ -0.0043040200000000, -0.0026546700000000, -0.0021900000000000 ] - [ -0.0006572700000000, 0.0007319100000000, -0.0012779900000000 ] - [ 0.0026979900000000, 0.0004717600000000, -0.0001185600000000 ] - [ 0.0011156000000000, 0.0003544700000000, -0.0004563900000000 ] - [ 0.0014999600000000, -0.0016373700000000, 0.0011057400000000 ] - [ 0.0008122800000000, -0.0011078300000000, -0.0011370900000000 ] - [ 0.0018663700000000, 0.0008448700000000, -0.0012775800000000 ] - [ 0.0010545200000000, 0.0008926000000000, 0.0013974300000000 ] - [ 0.0021708300000000, -0.0007425100000000, 0.0001104700000000 ] - [ 0.0009422100000000, -0.0003956900000000, 0.0004975400000000 ] - [ -0.0022039900000000, 0.0018031600000000, 0.0007737700000000 ] - [ -0.0007678400000000, -0.0008356300000000, 0.0015033900000000 ] - [ 0.0007928800000000, -0.0013222700000000, -0.0001192400000000 ] - [ 0.0001668100000000, -0.0005303600000000, 0.0003956700000000 ] - [ -0.0040976500000000, -0.0012401600000000, 0.0008679500000000 ] - [ -0.0001627200000000, -0.0003151600000000, 0.0006667600000000 ] - [ -0.0010912500000000, -0.0011286800000000, -0.0000118500000000 ] - [ -0.0001696100000000, -0.0002764900000000, 0.0002867900000000 ] - [ -0.0019792400000000, 0.0003600200000000, -0.0006169400000000 ] - [ -0.0014074700000000, -0.0003488900000000, -0.0011903100000000 ] - [ 0.0004106600000000, -0.0014615900000000, 0.0014891100000000 ] - [ 0.0008508800000000, -0.0001601600000000, -0.0014219400000000 ] - [ 0.0001738200000000, -0.0009514900000000, -0.0000884500000000 ] - [ 0.0001204300000000, -0.0005241800000000, -0.0003873500000000 ] - [ 0.0232676100000000, 0.0013455600000000, 0.0003002300000000 ] - [ 0.0009007500000000, -0.0003910900000000, 0.0000609700000000 ] - [ -0.0008929100000000, 0.0010483300000000, -0.0000286200000000 ] - [ -0.0000717800000000, 0.0005099500000000, 0.0000550100000000 ] - [ -0.0020774300000000, -0.0003475900000000, -0.0000154400000000 ] - [ -0.0007457400000000, -0.0001039600000000, 0.0000285700000000 ] - [ 0.0005745600000000, -0.0012224000000000, 0.0005272100000000 ] - [ 0.0005746600000000, -0.0014341300000000, -0.0007165200000000 ] - [ 0.0006715100000000, 0.0012185600000000, 0.0003105000000000 ] - [ 0.0005918000000000, 0.0010559700000000, -0.0001394500000000 ] - [ -0.0017844000000000, -0.0003722400000000, -0.0015588100000000 ] - [ -0.0017818200000000, -0.0006208900000000, 0.0014491300000000 ] - [ -0.0067409300000000, 0.0021091200000000, -0.0063121700000000 ] - [ -0.0062594300000000, -0.0000102200000000, 0.0063411000000000 ] - [ 0.0005128900000000, 0.0036555300000000, -0.0033084900000000 ] - [ 0.0001399200000000, 0.0062083100000000, 0.0048268900000000 ] - [ -0.0006520600000000, -0.0102539400000000, 0.0024241900000000 ] - [ 0.0002397500000000, -0.0007830500000000, 0.0001839700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0005196100000000, -0.0004234500000000, 0.0012094900000000 ] - [ 0.0003335000000000, -0.0003642500000000, -0.0006680200000000 ] - [ 0.0003403800000000, -0.0021392000000000, 0.0048766800000000 ] - [ -0.0002958800000000, 0.0004694800000000, -0.0013284300000000 ] - [ -0.0003264700000000, 0.0002311900000000, 0.0017953600000000 ] - [ 0.0002117000000000, 0.0004675100000000, -0.0008117700000000 ] - [ 0.0017896400000000, -0.0003919600000000, 0.0045526400000000 ] - [ -0.0007644500000000, -0.0010656500000000, -0.0016772800000000 ] - [ 0.0006745200000000, 0.0005274100000000, 0.0014399500000000 ] - [ 0.0007373000000000, -0.0000530700000000, -0.0011672200000000 ] - [ -0.0002089900000000, 0.0004787600000000, 0.0008527200000000 ] - [ -0.0003526400000000, 0.0006050600000000, -0.0010238500000000 ] - [ 0.0024019900000000, 0.0025003600000000, 0.0040594000000000 ] - [ 0.0003415400000000, 0.0004075800000000, -0.0016549600000000 ] - [ -0.0012686700000000, 0.0001882000000000, 0.0006403600000000 ] - [ 0.0005828700000000, 0.0003651400000000, -0.0006928600000000 ] - [ -0.0010046600000000, 0.0010950500000000, 0.0005671600000000 ] - [ 0.0008139400000000, -0.0010184800000000, -0.0015540000000000 ] - [ 0.0014901900000000, 0.0010574900000000, 0.0004016800000000 ] - [ -0.0007566600000000, -0.0006375700000000, -0.0015698300000000 ] - [ 0.0014268200000000, -0.0005027600000000, 0.0005258200000000 ] - [ -0.0004990500000000, 0.0002295300000000, -0.0007194500000000 ] - [ -0.0004725300000000, 0.0021892000000000, 0.0026037400000000 ] - [ -0.0006161100000000, 0.0006387700000000, -0.0017305600000000 ] - [ 0.0009324400000000, -0.0010283000000000, 0.0005038200000000 ] - [ -0.0006574900000000, 0.0002695200000000, -0.0007387100000000 ] - [ -0.0021757700000000, -0.0007537400000000, 0.0027445200000000 ] - [ -0.0007152800000000, 0.0000333700000000, -0.0017433500000000 ] - [ -0.0001033400000000, -0.0016130800000000, 0.0003919200000000 ] - [ 0.0002446500000000, 0.0011866400000000, -0.0015980800000000 ] - [ -0.0008888400000000, -0.0035024300000000, 0.0037082000000000 ] - [ -0.0000297300000000, -0.0009456900000000, -0.0018146600000000 ] - [ -0.0019041800000000, 0.0004086100000000, 0.0004041100000000 ] - [ 0.0008299900000000, -0.0001115700000000, -0.0017021900000000 ] - [ -0.0005080900000000, 0.0013449600000000, 0.0004737500000000 ] - [ 0.0002650700000000, -0.0003401700000000, -0.0008483600000000 ] - [ -0.0005828500000000, -0.0000329500000000, -0.0275039600000000 ] - [ -0.0001548200000000, -0.0001306100000000, 0.0027699500000000 ] - [ 0.0001985800000000, 0.0000317200000000, -0.0018713100000000 ] - [ 0.0001615500000000, -0.0000440700000000, 0.0013913000000000 ] - [ -0.0000979000000000, 0.0001420400000000, -0.0018722900000000 ] - [ -0.0000519100000000, 0.0002098200000000, 0.0013877800000000 ] - [ -0.0009861100000000, -0.0013742800000000, 0.0008501400000000 ] - [ 0.0008238800000000, 0.0017551400000000, 0.0008468900000000 ] - [ -0.0000506100000000, 0.0014839700000000, 0.0007934500000000 ] - [ 0.0000193500000000, -0.0012698100000000, 0.0007940100000000 ] - [ 0.0012282300000000, 0.0004067500000000, 0.0007925100000000 ] - [ -0.0011894200000000, -0.0009039300000000, 0.0007804600000000 ] - [ 0.0065850500000000, -0.0022635900000000, 0.0046287700000000 ] - [ -0.0067544200000000, -0.0007623800000000, 0.0046822900000000 ] - [ 0.0052463000000000, -0.0045459000000000, 0.0043090800000000 ] - [ -0.0027462600000000, 0.0062401500000000, 0.0043184100000000 ] - [ -0.0022900900000000, 0.0013809800000000, -0.0098532600000000 ] - [ 0.0002541500000000, -0.0001255100000000, 0.0040480300000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0025509600000000, -0.0003121100000000, 0.0002235900000000 ] - [ 0.0019419600000000, -0.0002755600000000, 0.0010451800000000 ] - [ -0.0001786900000000, -0.0012739200000000, 0.0002319800000000 ] - [ -0.0002995800000000, -0.0008812700000000, 0.0003385400000000 ] - [ -0.0003573200000000, -0.0013769000000000, -0.0017815700000000 ] - [ -0.0009757800000000, 0.0002127100000000, 0.0014505300000000 ] - [ -0.0001876900000000, -0.0011084700000000, -0.0005140000000000 ] - [ -0.0007518300000000, -0.0020526400000000, -0.0001320700000000 ] - [ 0.0007049800000000, 0.0001028600000000, -0.0000960600000000 ] - [ 0.0022127900000000, -0.0006877400000000, -0.0005455400000000 ] - [ 0.0000188300000000, 0.0000130800000000, -0.0006516200000000 ] - [ 0.0081844300000000, 0.0023263700000000, -0.0068177300000000 ] - [ 0.0001729400000000, -0.0000471600000000, 0.0001466900000000 ] - [ 0.0026019100000000, -0.0000764600000000, 0.0009555600000000 ] - [ 0.0000247500000000, 0.0004023400000000, -0.0001190100000000 ] - [ -0.0006045600000000, 0.0015542800000000, 0.0006289900000000 ] - [ 0.0001396200000000, 0.0000682200000000, 0.0001473000000000 ] - [ 0.0000941900000000, 0.0009204400000000, 0.0003272700000000 ] - [ 0.0055665600000000, -0.0011765500000000, 0.0039637800000000 ] - [ 0.0002107000000000, 0.0004609300000000, 0.0003906000000000 ] - [ -0.0006879900000000, 0.0016281100000000, -0.0003149600000000 ] - [ 0.0000197100000000, 0.0001202600000000, -0.0000170900000000 ] - [ 0.0010864600000000, 0.0008152600000000, -0.0001984700000000 ] - [ -0.0000594900000000, 0.0000609200000000, 0.0000388800000000 ] - [ -0.0006491900000000, 0.0000795400000000, -0.0000722000000000 ] - [ -0.0035048500000000, 0.0003625700000000, -0.0008548900000000 ] - [ -0.0001717100000000, -0.0002437700000000, 0.0002692000000000 ] - [ -0.0017657700000000, -0.0022319100000000, -0.0010817600000000 ] - [ -0.0000254900000000, 0.0001814000000000, 0.0004151500000000 ] - [ 0.0057813700000000, -0.0020457400000000, 0.0037576100000000 ] - [ 0.0042071200000000, 0.0016797900000000, -0.0028953400000000 ] - [ 0.0000565500000000, -0.0003130700000000, -0.0004809000000000 ] - [ -0.0029991000000000, -0.0006938500000000, 0.0006519700000000 ] - [ -0.0006759600000000, -0.0000727100000000, -0.0000355800000000 ] - [ -0.0023160400000000, 0.0017271300000000, 0.0010198600000000 ] - [ -0.0001825600000000, 0.0002737100000000, -0.0003673000000000 ] - [ -0.0006089300000000, 0.0013754900000000, -0.0010480800000000 ] - [ -0.0006068700000000, 0.0011658500000000, 0.0007598100000000 ] - [ 0.0000725400000000, -0.0013882600000000, -0.0010281200000000 ] - [ 0.0001025600000000, -0.0016168400000000, 0.0013147400000000 ] - [ 0.0017629600000000, -0.0001560900000000, 0.0012527200000000 ] - [ 0.0017664900000000, -0.0002722700000000, -0.0011809200000000 ] - [ -0.0394542200000000, 0.0009970800000000, 0.0058578400000000 ] - [ -0.0006038200000000, -0.0000410400000000, -0.0000997200000000 ] - [ 0.0017030000000000, 0.0000460100000000, 0.0000450800000000 ] - [ 0.0002977100000000, -0.0000351500000000, -0.0000596500000000 ] - [ 0.0008118700000000, 0.0004771800000000, 0.0000394500000000 ] - [ 0.0001800100000000, 0.0001098500000000, -0.0000572500000000 ] - [ -0.0003156100000000, -0.0007063300000000, 0.0000160700000000 ] - [ -0.0016230100000000, -0.0102533100000000, -0.0023368700000000 ] - [ 0.0202116300000000, 0.0025410500000000, -0.0003833200000000 ] - [ 0.0011022700000000, 0.0000684200000000, -0.0001795300000000 ] - [ -0.0025313100000000, 0.0034133200000000, 0.0024955700000000 ] - [ -0.0014495400000000, 0.0061549600000000, -0.0044343900000000 ]- atom: 43 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015618700000000, -0.0001413700000000, 0.0000661700000000 ] - [ -0.0009712600000000, -0.0001172600000000, -0.0007097100000000 ] - [ -0.0006498500000000, 0.0006209800000000, 0.0000976100000000 ] - [ -0.0005359600000000, 0.0002186600000000, -0.0000055200000000 ] - [ 0.0002156200000000, 0.0023964700000000, 0.0020984000000000 ] - [ 0.0008344700000000, 0.0008286300000000, -0.0011225700000000 ] - [ 0.0000334500000000, 0.0000518100000000, 0.0001871100000000 ] - [ 0.0005906200000000, 0.0009968200000000, -0.0001972300000000 ] - [ 0.0002749600000000, 0.0002897800000000, -0.0002305700000000 ] - [ -0.0012262600000000, 0.0010826400000000, 0.0002001000000000 ] - [ -0.0008438800000000, 0.0006382200000000, 0.0003177600000000 ] - [ -0.0088055300000000, -0.0014853700000000, 0.0061345600000000 ] - [ -0.0006655000000000, -0.0000304800000000, -0.0000325700000000 ] - [ -0.0030911700000000, 0.0000292300000000, -0.0008171000000000 ] - [ 0.0001647900000000, 0.0000458200000000, 0.0002326800000000 ] - [ 0.0008061400000000, -0.0010905200000000, -0.0005240900000000 ] - [ 0.0001698900000000, -0.0004580200000000, -0.0000339500000000 ] - [ 0.0002159800000000, -0.0013284400000000, -0.0002228200000000 ] - [ -0.0052417300000000, 0.0011325900000000, -0.0037458300000000 ] - [ -0.0000513300000000, -0.0002818200000000, -0.0003155600000000 ] - [ 0.0007601100000000, -0.0018526300000000, 0.0003864900000000 ] - [ 0.0000529700000000, -0.0003426600000000, 0.0000874000000000 ] - [ -0.0013211800000000, -0.0007841400000000, 0.0002734000000000 ] - [ -0.0001781000000000, -0.0000267100000000, 0.0000314100000000 ] - [ 0.0004216900000000, -0.0001279200000000, 0.0000051300000000 ] - [ 0.0032626700000000, -0.0004105100000000, 0.0007849700000000 ] - [ 0.0003196300000000, 0.0000560800000000, -0.0003389500000000 ] - [ 0.0019222100000000, 0.0020467600000000, 0.0010115800000000 ] - [ 0.0000969300000000, 0.0000467100000000, -0.0004877400000000 ] - [ -0.0062175900000000, 0.0024136500000000, -0.0041074200000000 ] - [ -0.0043842900000000, -0.0023222200000000, 0.0029882300000000 ] - [ 0.0001208900000000, -0.0001505500000000, 0.0003728600000000 ] - [ 0.0024997600000000, 0.0007701500000000, -0.0007606700000000 ] - [ 0.0001741400000000, 0.0001421800000000, -0.0000664200000000 ] - [ 0.0026201400000000, -0.0013400700000000, -0.0011283500000000 ] - [ 0.0004757900000000, 0.0001143800000000, 0.0002567000000000 ] - [ 0.0004034400000000, -0.0017378300000000, 0.0010480400000000 ] - [ 0.0004020200000000, -0.0015305200000000, -0.0007564900000000 ] - [ 0.0003401100000000, 0.0014095800000000, 0.0010288800000000 ] - [ 0.0003036300000000, 0.0016368400000000, -0.0013208100000000 ] - [ -0.0019526300000000, 0.0005091700000000, -0.0012499500000000 ] - [ -0.0019557300000000, 0.0006317400000000, 0.0011607400000000 ] - [ 0.0403230800000000, -0.0005852400000000, -0.0055250900000000 ] - [ 0.0007447800000000, 0.0002831400000000, 0.0000981200000000 ] - [ -0.0019811000000000, -0.0000249800000000, -0.0000377700000000 ] - [ -0.0005783700000000, 0.0000434400000000, 0.0000697100000000 ] - [ -0.0006667300000000, -0.0007258900000000, -0.0000445300000000 ] - [ -0.0000326300000000, -0.0003532000000000, 0.0000504100000000 ] - [ 0.0003044200000000, 0.0007127900000000, 0.0003132700000000 ] - [ 0.0015641300000000, 0.0102565600000000, 0.0026597900000000 ] - [ -0.0203736200000000, -0.0025754600000000, 0.0000548900000000 ] - [ -0.0010958300000000, -0.0000773200000000, -0.0001414900000000 ] - [ 0.0024992900000000, -0.0033681500000000, -0.0025164000000000 ] - [ 0.0014643800000000, -0.0061355500000000, 0.0044231900000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010880800000000, 0.0080387900000000, 0.0087294900000000 ] - [ 0.0002661700000000, 0.0006142100000000, -0.0016856000000000 ] - [ -0.0010269400000000, -0.0018955300000000, 0.0006692000000000 ] - [ -0.0002840700000000, 0.0003386500000000, -0.0005770100000000 ] - [ -0.0020366600000000, -0.0001998700000000, 0.0004425300000000 ] - [ 0.0010767000000000, 0.0007633300000000, -0.0015401200000000 ] - [ -0.0006402400000000, -0.0010121600000000, -0.0009200800000000 ] - [ 0.0009181300000000, 0.0007494600000000, 0.0003166300000000 ] - [ 0.0009084000000000, -0.0009484700000000, -0.0018803200000000 ] - [ 0.0001866300000000, 0.0022224100000000, 0.0000820000000000 ] - [ -0.0012388300000000, 0.0001573500000000, -0.0020406500000000 ] - [ -0.0079530700000000, -0.0021277800000000, 0.0080454500000000 ] - [ -0.0007956700000000, 0.0005494300000000, -0.0013341300000000 ] - [ 0.0016230800000000, 0.0017415900000000, 0.0058849900000000 ] - [ 0.0002424100000000, 0.0004125200000000, -0.0007888100000000 ] - [ 0.0003270300000000, -0.0002015500000000, 0.0016817200000000 ] - [ 0.0001774900000000, -0.0002880700000000, -0.0005597200000000 ] - [ 0.0003806900000000, -0.0006249600000000, 0.0008392300000000 ] - [ 0.0031691500000000, -0.0002764100000000, 0.0060031800000000 ] - [ 0.0001041600000000, -0.0007180500000000, -0.0013988600000000 ] - [ 0.0000181800000000, 0.0002470400000000, 0.0009017300000000 ] - [ -0.0000996400000000, 0.0000338200000000, -0.0006749500000000 ] - [ -0.0003039900000000, 0.0004558000000000, 0.0016560600000000 ] - [ 0.0001520300000000, 0.0000117000000000, -0.0008546600000000 ] - [ -0.0003010400000000, 0.0000275000000000, -0.0007126200000000 ] - [ -0.0004402500000000, -0.0001789200000000, 0.0008537200000000 ] - [ 0.0002124000000000, -0.0003213300000000, -0.0008916400000000 ] - [ -0.0004038300000000, -0.0001666600000000, 0.0016021900000000 ] - [ 0.0007580700000000, 0.0004890800000000, -0.0014427100000000 ] - [ 0.0017828300000000, -0.0023492600000000, 0.0059277500000000 ] - [ -0.0006572900000000, -0.0027774800000000, 0.0057800500000000 ] - [ -0.0007149700000000, -0.0000259300000000, -0.0014786200000000 ] - [ 0.0002543400000000, 0.0000580800000000, 0.0007062100000000 ] - [ -0.0001234900000000, 0.0000760200000000, -0.0007041800000000 ] - [ 0.0006257200000000, 0.0001862500000000, 0.0015483600000000 ] - [ 0.0000576400000000, -0.0000613600000000, -0.0009366600000000 ] - [ -0.0006277700000000, -0.0013034800000000, 0.0008472700000000 ] - [ 0.0006164400000000, 0.0008494900000000, 0.0008532800000000 ] - [ -0.0012216700000000, 0.0009893600000000, 0.0007893500000000 ] - [ 0.0013232300000000, -0.0009979500000000, 0.0007886100000000 ] - [ 0.0013633900000000, -0.0003195000000000, 0.0007787800000000 ] - [ -0.0016320700000000, 0.0008960700000000, 0.0007924500000000 ] - [ 0.0056138800000000, -0.0034279100000000, -0.0350882000000000 ] - [ -0.0000375900000000, 0.0001644600000000, 0.0024059200000000 ] - [ -0.0001256900000000, 0.0000525800000000, -0.0014822100000000 ] - [ -0.0001370200000000, -0.0000643700000000, 0.0009928100000000 ] - [ 0.0000237400000000, -0.0001313800000000, -0.0014909700000000 ] - [ 0.0001203900000000, -0.0000623700000000, 0.0009835400000000 ] - [ 0.0003130000000000, 0.0000755500000000, 0.0036986200000000 ] - [ -0.0026271100000000, -0.0009156700000000, -0.0099982100000000 ] - [ -0.0004703200000000, 0.0027327100000000, -0.0103358500000000 ] - [ 0.0000763900000000, -0.0003158300000000, 0.0033656200000000 ] - [ 0.0050327300000000, 0.0061408200000000, 0.0054140200000000 ] - [ -0.0027371700000000, -0.0073618400000000, 0.0054359900000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004920500000000, 0.0008600000000000, 0.0009418700000000 ] - [ -0.0017290700000000, 0.0012157400000000, -0.0003396900000000 ] - [ -0.0021834900000000, -0.0003863200000000, -0.0000063000000000 ] - [ -0.0050362400000000, -0.0007433200000000, 0.0000011900000000 ] - [ -0.0000318100000000, -0.0004852000000000, -0.0003985200000000 ] - [ -0.0019432400000000, -0.0010334800000000, 0.0008521700000000 ] - [ -0.0052049400000000, -0.0034737100000000, -0.0032033000000000 ] - [ -0.0023133800000000, -0.0017388800000000, 0.0001961900000000 ] - [ -0.0047231800000000, 0.0037418000000000, 0.0031045000000000 ] - [ -0.0017522500000000, 0.0009331900000000, -0.0005057000000000 ] - [ 0.0000366000000000, 0.0007200700000000, -0.0004040100000000 ] - [ -0.0009676800000000, 0.0001452300000000, -0.0002220400000000 ] - [ 0.0640533300000000, -0.0306534700000000, 0.0375345800000000 ] - [ 0.0017677600000000, 0.0002566100000000, 0.0018146000000000 ] - [ 0.0818295200000000, 0.0236719100000000, -0.0446253300000000 ] - [ 0.0019108000000000, 0.0001043200000000, -0.0017684400000000 ] - [ 0.0259997000000000, 0.0084208700000000, 0.0047685900000000 ] - [ 0.0024337000000000, -0.0002586500000000, 0.0001298700000000 ] - [ 0.0023894000000000, 0.0000414600000000, 0.0003848100000000 ] - [ 0.0251302700000000, 0.0052098700000000, 0.0053628600000000 ] - [ 0.0019493700000000, 0.0001232600000000, 0.0015847600000000 ] - [ 0.0695280300000000, -0.0312307500000000, 0.0387559100000000 ] - [ 0.0017495100000000, -0.0002356000000000, -0.0018683900000000 ] - [ 0.0758661600000000, 0.0242761500000000, -0.0415464400000000 ] - [ -0.0023746700000000, -0.0025242600000000, -0.0003498400000000 ] - [ -0.0003091100000000, -0.0004964500000000, -0.0000220800000000 ] - [ -0.0054918300000000, 0.0000222800000000, 0.0004534100000000 ] - [ -0.0010380700000000, 0.0001813100000000, 0.0003316900000000 ] - [ -0.0016034800000000, 0.0017885600000000, -0.0002029500000000 ] - [ 0.0000323300000000, 0.0008080600000000, -0.0004208800000000 ] - [ -0.0014622500000000, 0.0005789800000000, -0.0013034300000000 ] - [ -0.0060205200000000, 0.0032142200000000, -0.0007330100000000 ] - [ -0.0020201300000000, -0.0008047900000000, 0.0013262000000000 ] - [ -0.0066559700000000, -0.0040682600000000, 0.0005214300000000 ] - [ -0.0000827200000000, -0.0000367200000000, -0.0001927400000000 ] - [ 0.0004282600000000, -0.0003840700000000, 0.0000435400000000 ] - [ 0.0066342600000000, 0.0003394800000000, 0.0065496100000000 ] - [ 0.0061454800000000, -0.0027058500000000, -0.0067429500000000 ] - [ -0.0016792600000000, -0.0028488900000000, -0.0013249200000000 ] - [ -0.0021285400000000, -0.0049342600000000, 0.0040332400000000 ] - [ -0.0005818500000000, 0.0064585700000000, -0.0052609200000000 ] - [ -0.0002396600000000, 0.0038722200000000, 0.0027294900000000 ] - [ -0.0002429500000000, -0.0006321000000000, 0.0003126400000000 ] - [ -0.0015013900000000, -0.0099500500000000, -0.0026150400000000 ] - [ -0.0002905000000000, 0.0008024100000000, -0.0002257400000000 ] - [ 0.0025641000000000, 0.0126997900000000, 0.0021221900000000 ] - [ 0.0011695700000000, -0.0002237900000000, -0.0000879700000000 ] - [ 0.0204650100000000, -0.0025136300000000, 0.0004953900000000 ] - [ -0.3577981600000000, 0.0000396200000000, 0.0002277500000000 ] - [ -0.0084035900000000, -0.0000014100000000, 0.0001704700000000 ] - [ 0.0029617400000000, 0.0000278600000000, -0.0001718200000000 ] - [ 0.0141123500000000, 0.0010615300000000, -0.0001894700000000 ] - [ 0.0081800500000000, -0.0002577400000000, -0.0000222400000000 ] - [ 0.0079805600000000, 0.0010062700000000, 0.0000051900000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004964600000000, -0.0012389800000000, -0.0005898100000000 ] - [ 0.0027148800000000, -0.0015924800000000, 0.0006818700000000 ] - [ 0.0013493400000000, -0.0002869100000000, 0.0003580900000000 ] - [ 0.0041997200000000, 0.0000925200000000, 0.0003176500000000 ] - [ -0.0001337700000000, 0.0015452100000000, 0.0007511900000000 ] - [ 0.0017813100000000, 0.0020999700000000, -0.0005065300000000 ] - [ 0.0050531600000000, 0.0024423600000000, 0.0028869500000000 ] - [ 0.0021387100000000, 0.0006830800000000, -0.0005423400000000 ] - [ 0.0056928700000000, -0.0033252800000000, -0.0034251100000000 ] - [ 0.0027473600000000, -0.0005432100000000, 0.0001548100000000 ] - [ -0.0008656100000000, -0.0000335100000000, 0.0000520700000000 ] - [ 0.0001384300000000, 0.0005244400000000, -0.0001216100000000 ] - [ -0.0664083000000000, 0.0324772900000000, -0.0396534800000000 ] - [ -0.0022552900000000, -0.0003396200000000, -0.0017042000000000 ] - [ -0.0783298600000000, -0.0215125800000000, 0.0416502100000000 ] - [ -0.0017247000000000, 0.0003492600000000, 0.0018748800000000 ] - [ -0.0255260200000000, -0.0083270400000000, -0.0043249800000000 ] - [ -0.0021198100000000, -0.0001243800000000, -0.0000238800000000 ] - [ -0.0022286500000000, 0.0001461400000000, -0.0003075200000000 ] - [ -0.0250884500000000, -0.0055392200000000, -0.0056418700000000 ] - [ -0.0018671500000000, -0.0003441300000000, -0.0015068600000000 ] - [ -0.0673591000000000, 0.0290804100000000, -0.0363499000000000 ] - [ -0.0019963100000000, 0.0002744300000000, 0.0019486500000000 ] - [ -0.0792510500000000, -0.0260350600000000, 0.0446112400000000 ] - [ 0.0021431100000000, 0.0024624100000000, 0.0002769500000000 ] - [ 0.0000778400000000, 0.0004496500000000, -0.0000596500000000 ] - [ 0.0056462000000000, -0.0002369200000000, -0.0005265200000000 ] - [ 0.0011903500000000, -0.0003757600000000, -0.0004194100000000 ] - [ 0.0016861600000000, -0.0015690700000000, 0.0001261900000000 ] - [ 0.0000474200000000, -0.0005766300000000, 0.0003371400000000 ] - [ 0.0016281100000000, -0.0010383400000000, 0.0011960400000000 ] - [ 0.0062088700000000, -0.0037080900000000, 0.0006234800000000 ] - [ 0.0015313100000000, 0.0008839100000000, -0.0014270300000000 ] - [ 0.0061314400000000, 0.0041040000000000, -0.0006225500000000 ] - [ 0.0003828300000000, 0.0004147600000000, 0.0000840100000000 ] - [ -0.0001284400000000, 0.0007368300000000, -0.0001505500000000 ] - [ -0.0068439100000000, -0.0006834700000000, -0.0065954600000000 ] - [ -0.0063588400000000, 0.0023451500000000, 0.0067883300000000 ] - [ 0.0020553900000000, 0.0028756500000000, 0.0013233900000000 ] - [ 0.0025216600000000, 0.0049588300000000, -0.0040343600000000 ] - [ 0.0003868000000000, -0.0060926700000000, 0.0052371300000000 ] - [ 0.0000254500000000, -0.0035089400000000, -0.0027337500000000 ] - [ 0.0003804500000000, 0.0008618900000000, -0.0003132600000000 ] - [ 0.0016803900000000, 0.0102006400000000, 0.0026157200000000 ] - [ 0.0000238500000000, -0.0007873400000000, 0.0002333900000000 ] - [ -0.0028176400000000, -0.0127541600000000, -0.0021136400000000 ] - [ -0.0010329100000000, -0.0000027000000000, 0.0000781000000000 ] - [ -0.0201284700000000, 0.0022504800000000, -0.0004985700000000 ] - [ 0.3571828000000000, 0.0000396300000000, 0.0001907100000000 ] - [ 0.0083968100000000, -0.0000014800000000, 0.0001725400000000 ] - [ -0.0029626900000000, -0.0000184400000000, -0.0001721900000000 ] - [ -0.0141120200000000, -0.0009691400000000, -0.0001891900000000 ] - [ -0.0081489900000000, 0.0002601200000000, -0.0000225000000000 ] - [ -0.0079515100000000, -0.0009934700000000, 0.0000059500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0005484900000000, -0.0003156700000000, -0.0012586500000000 ] - [ 0.0000210500000000, 0.0000885600000000, 0.0004230600000000 ] - [ -0.0005476200000000, -0.0003171700000000, -0.0012586500000000 ] - [ 0.0000661700000000, -0.0000625100000000, 0.0004230600000000 ] - [ -0.0000008700000000, 0.0006328400000000, -0.0012586500000000 ] - [ -0.0000872200000000, -0.0000260500000000, 0.0004230600000000 ] - [ -0.0016776700000000, -0.0013775300000000, 0.0005247100000000 ] - [ 0.0002137500000000, -0.0002607800000000, -0.0020468200000000 ] - [ 0.0020318100000000, -0.0007641400000000, 0.0005247100000000 ] - [ 0.0001189700000000, 0.0003155000000000, -0.0020468200000000 ] - [ -0.0003541400000000, 0.0021416700000000, 0.0005247100000000 ] - [ -0.0003327200000000, -0.0000547300000000, -0.0020468200000000 ] - [ 0.0370786800000000, -0.0269272600000000, 0.0573606400000000 ] - [ -0.0012403600000000, 0.0003159300000000, -0.0063281800000000 ] - [ -0.0418590300000000, -0.0186474500000000, 0.0573606400000000 ] - [ 0.0008937800000000, 0.0009162200000000, -0.0063281800000000 ] - [ 0.0047803500000000, 0.0455747100000000, 0.0573606400000000 ] - [ 0.0003465800000000, -0.0012321400000000, -0.0063281800000000 ] - [ -0.0003514800000000, -0.0009062500000000, -0.0063736400000000 ] - [ 0.0055233800000000, 0.0474236400000000, 0.0581599200000000 ] - [ -0.0006091000000000, 0.0007575100000000, -0.0063736400000000 ] - [ 0.0383083900000000, -0.0284952000000000, 0.0581599200000000 ] - [ 0.0009605700000000, 0.0001487400000000, -0.0063736400000000 ] - [ -0.0438317600000000, -0.0189284300000000, 0.0581599200000000 ] - [ 0.0013156700000000, -0.0002667700000000, 0.0033403100000000 ] - [ -0.0012171100000000, 0.0002657100000000, -0.0023333800000000 ] - [ -0.0004268000000000, 0.0012727900000000, 0.0033403100000000 ] - [ 0.0003784400000000, -0.0011869000000000, -0.0023333800000000 ] - [ -0.0008888700000000, -0.0010060200000000, 0.0033403100000000 ] - [ 0.0008386600000000, 0.0009211900000000, -0.0023333800000000 ] - [ -0.0009034700000000, 0.0004616500000000, -0.0026675000000000 ] - [ 0.0020845200000000, -0.0016129600000000, 0.0040990600000000 ] - [ 0.0008515400000000, 0.0005516000000000, -0.0026675000000000 ] - [ -0.0024391300000000, -0.0009987700000000, 0.0040990600000000 ] - [ 0.0000519300000000, -0.0010132500000000, -0.0026675000000000 ] - [ 0.0003546000000000, 0.0026117300000000, 0.0040990600000000 ] - [ 0.0063958900000000, -0.0000139800000000, 0.0044772700000000 ] - [ -0.0062926900000000, 0.0020441800000000, 0.0044919000000000 ] - [ -0.0031858300000000, 0.0055459900000000, 0.0044772700000000 ] - [ 0.0013760300000000, -0.0064717200000000, 0.0044919000000000 ] - [ -0.0032100500000000, -0.0055320100000000, 0.0044772700000000 ] - [ 0.0049166600000000, 0.0044275400000000, 0.0044919000000000 ] - [ -0.0000933000000000, 0.0000444800000000, 0.0035513700000000 ] - [ -0.0024391000000000, -0.0011032200000000, -0.0101733600000000 ] - [ 0.0000081300000000, -0.0001030400000000, 0.0035513700000000 ] - [ 0.0021749600000000, -0.0015607200000000, -0.0101733600000000 ] - [ 0.0000851700000000, 0.0000585600000000, 0.0035513700000000 ] - [ 0.0002641400000000, 0.0026639300000000, -0.0101733600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3395573500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0240646200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0085789800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0150453300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030537400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031651800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004771600000000, -0.0000567900000000, 0.0015898500000000 ] - [ 0.0009903300000000, -0.0004664100000000, -0.0000593400000000 ] - [ -0.0002877600000000, -0.0003848400000000, 0.0015898500000000 ] - [ -0.0008990900000000, -0.0006244400000000, -0.0000593400000000 ] - [ -0.0001894000000000, 0.0004416300000000, 0.0015898500000000 ] - [ -0.0000912400000000, 0.0010908600000000, -0.0000593400000000 ] - [ 0.0014826500000000, 0.0003015200000000, -0.0008854900000000 ] - [ -0.0003791400000000, -0.0007958300000000, 0.0017098700000000 ] - [ -0.0010024400000000, 0.0011332500000000, -0.0008854900000000 ] - [ 0.0008787800000000, 0.0000695700000000, 0.0017098700000000 ] - [ -0.0004802000000000, -0.0014347700000000, -0.0008854900000000 ] - [ -0.0004996400000000, 0.0007262600000000, 0.0017098700000000 ] - [ -0.0393968300000000, 0.0282317900000000, -0.0582657500000000 ] - [ 0.0007745000000000, -0.0003982000000000, 0.0064196700000000 ] - [ 0.0441478600000000, 0.0200027600000000, -0.0582657500000000 ] - [ -0.0007321100000000, -0.0004716400000000, 0.0064196700000000 ] - [ -0.0047510300000000, -0.0482345500000000, -0.0582657500000000 ] - [ -0.0000424000000000, 0.0008698400000000, 0.0064196700000000 ] - [ 0.0005003300000000, 0.0010762000000000, 0.0064347400000000 ] - [ -0.0051532100000000, -0.0449707700000000, -0.0570783400000000 ] - [ 0.0006818500000000, -0.0009714000000000, 0.0064347400000000 ] - [ -0.0363692200000000, 0.0269482000000000, -0.0570783400000000 ] - [ -0.0011821800000000, -0.0001048000000000, 0.0064347400000000 ] - [ 0.0415224300000000, 0.0180225700000000, -0.0570783400000000 ] - [ -0.0015386700000000, 0.0002235700000000, -0.0033783800000000 ] - [ 0.0009727200000000, -0.0003008500000000, 0.0022659100000000 ] - [ 0.0005757200000000, -0.0014443100000000, -0.0033783800000000 ] - [ -0.0002258200000000, 0.0009928200000000, 0.0022659100000000 ] - [ 0.0009629500000000, 0.0012207500000000, -0.0033783800000000 ] - [ -0.0007469000000000, -0.0006919800000000, 0.0022659100000000 ] - [ 0.0010813400000000, -0.0009127100000000, 0.0025315000000000 ] - [ -0.0019209000000000, 0.0011665700000000, -0.0042046600000000 ] - [ -0.0013311000000000, -0.0004801100000000, 0.0025315000000000 ] - [ 0.0019707300000000, 0.0010802600000000, -0.0042046600000000 ] - [ 0.0002497600000000, 0.0013928200000000, 0.0025315000000000 ] - [ -0.0000498300000000, -0.0022468300000000, -0.0042046600000000 ] - [ -0.0066299900000000, -0.0003103400000000, -0.0044685200000000 ] - [ 0.0060611400000000, -0.0023812800000000, -0.0045107000000000 ] - [ 0.0035837500000000, -0.0055865700000000, -0.0044685200000000 ] - [ -0.0009683200000000, 0.0064397400000000, -0.0045107000000000 ] - [ 0.0030462300000000, 0.0058969100000000, -0.0044685200000000 ] - [ -0.0050928200000000, -0.0040584700000000, -0.0045107000000000 ] - [ 0.0002189500000000, 0.0002007400000000, -0.0035372000000000 ] - [ 0.0025818300000000, 0.0013039700000000, 0.0101621700000000 ] - [ -0.0002833200000000, 0.0000892400000000, -0.0035372000000000 ] - [ -0.0024201900000000, 0.0015839400000000, 0.0101621700000000 ] - [ 0.0000643800000000, -0.0002899800000000, -0.0035372000000000 ] - [ -0.0001616400000000, -0.0028879200000000, 0.0101621700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3400403900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0237069600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0089440000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0146943300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030325200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032272600000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0784174500000000, 0.0266045400000000, 0.0416517300000000 ] - [ 0.0023998000000000, -0.0004217300000000, 0.0019347600000000 ] - [ 0.0242503500000000, 0.0035970600000000, -0.0011824800000000 ] - [ 0.0018575500000000, -0.0002806500000000, 0.0001264100000000 ] - [ 0.0735057300000000, -0.0318683300000000, -0.0424752700000000 ] - [ 0.0017244400000000, 0.0007853900000000, -0.0015344000000000 ] - [ 0.0735057300000000, 0.0318683300000000, 0.0424752700000000 ] - [ 0.0017244400000000, -0.0007853900000000, 0.0015344000000000 ] - [ 0.0784174500000000, -0.0266045400000000, -0.0416517300000000 ] - [ 0.0023998000000000, 0.0004217300000000, -0.0019347600000000 ] - [ 0.0242503500000000, -0.0035970600000000, 0.0011824800000000 ] - [ 0.0018575500000000, 0.0002806500000000, -0.0001264100000000 ] - [ -0.0018177300000000, -0.0012809700000000, -0.0004793600000000 ] - [ -0.0000881300000000, -0.0011389400000000, 0.0006985000000000 ] - [ -0.0024724000000000, 0.0020005100000000, 0.0007364400000000 ] - [ -0.0000199700000000, 0.0011795300000000, -0.0006071800000000 ] - [ -0.0045351000000000, -0.0007397900000000, -0.0000506200000000 ] - [ -0.0016142200000000, -0.0004621300000000, 0.0001245400000000 ] - [ 0.0005911100000000, 0.0009755000000000, 0.0004936600000000 ] - [ -0.0004592400000000, 0.0002815200000000, 0.0001128700000000 ] - [ -0.0052421800000000, 0.0036340100000000, -0.0033773200000000 ] - [ -0.0024189100000000, 0.0008708800000000, 0.0003268900000000 ] - [ -0.0049913600000000, -0.0027025600000000, 0.0029602700000000 ] - [ -0.0022649400000000, -0.0010521400000000, -0.0004091400000000 ] - [ -0.0049913600000000, 0.0027025600000000, -0.0029602700000000 ] - [ -0.0022649400000000, 0.0010521400000000, 0.0004091400000000 ] - [ 0.0005911100000000, -0.0009755000000000, -0.0004936600000000 ] - [ -0.0004592400000000, -0.0002815200000000, -0.0001128700000000 ] - [ -0.0052421800000000, -0.0036340100000000, 0.0033773200000000 ] - [ -0.0024189100000000, -0.0008708800000000, -0.0003268900000000 ] - [ -0.0024724000000000, -0.0020005100000000, -0.0007364400000000 ] - [ -0.0000199700000000, -0.0011795300000000, 0.0006071800000000 ] - [ -0.0018177300000000, 0.0012809700000000, 0.0004793600000000 ] - [ -0.0000881300000000, 0.0011389400000000, -0.0006985000000000 ] - [ -0.0045351000000000, 0.0007397900000000, 0.0000506200000000 ] - [ -0.0016142200000000, 0.0004621300000000, -0.0001245400000000 ] - [ 0.0005592900000000, 0.0101064800000000, -0.0023145800000000 ] - [ -0.0003340900000000, 0.0006386800000000, 0.0002469600000000 ] - [ 0.0185304000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013500200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005592900000000, -0.0101064800000000, 0.0023145800000000 ] - [ -0.0003340900000000, -0.0006386800000000, -0.0002469600000000 ] - [ -0.0024570800000000, 0.0056390900000000, 0.0050156000000000 ] - [ -0.0013946900000000, 0.0041182000000000, -0.0027655000000000 ] - [ 0.0061272100000000, 0.0016704200000000, -0.0078125000000000 ] - [ 0.0061272100000000, -0.0016704200000000, 0.0078125000000000 ] - [ -0.0013946900000000, -0.0041182000000000, 0.0027655000000000 ] - [ -0.0024570800000000, -0.0056390900000000, -0.0050156000000000 ] - [ 0.0081468900000000, 0.0002806300000000, 0.0001815900000000 ] - [ 0.0079502300000000, -0.0009741900000000, 0.0001535800000000 ] - [ 0.0081468900000000, -0.0002806300000000, -0.0001815900000000 ] - [ 0.0079502300000000, 0.0009741900000000, -0.0001535800000000 ] - [ -0.3623747800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0083456100000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 53 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0803960600000000, -0.0288940300000000, -0.0442118100000000 ] - [ -0.0013794600000000, 0.0000451600000000, -0.0015885500000000 ] - [ -0.0251344600000000, -0.0048669100000000, 0.0019288900000000 ] - [ -0.0026708700000000, -0.0004132200000000, 0.0002211500000000 ] - [ -0.0712855300000000, 0.0309285400000000, 0.0402551100000000 ] - [ -0.0018856200000000, 0.0002869500000000, 0.0018819500000000 ] - [ -0.0712855300000000, -0.0309285400000000, -0.0402551100000000 ] - [ -0.0018856200000000, -0.0002869500000000, -0.0018819500000000 ] - [ -0.0803960600000000, 0.0288940300000000, 0.0442118100000000 ] - [ -0.0013794600000000, -0.0000451600000000, 0.0015885500000000 ] - [ -0.0251344600000000, 0.0048669100000000, -0.0019288900000000 ] - [ -0.0026708700000000, 0.0004132200000000, -0.0002211500000000 ] - [ 0.0013669100000000, 0.0011901800000000, 0.0006092200000000 ] - [ -0.0003543200000000, 0.0010474300000000, -0.0005560400000000 ] - [ 0.0026561600000000, -0.0015730100000000, -0.0006010700000000 ] - [ 0.0001894700000000, -0.0007505700000000, 0.0007566700000000 ] - [ 0.0048517100000000, 0.0003440800000000, 0.0001577600000000 ] - [ 0.0019318700000000, 0.0000987900000000, 0.0000204300000000 ] - [ -0.0004242800000000, -0.0008191100000000, -0.0004649400000000 ] - [ 0.0006283200000000, -0.0001060300000000, -0.0000734700000000 ] - [ 0.0053541300000000, -0.0038780700000000, 0.0034400700000000 ] - [ 0.0025132200000000, -0.0010907500000000, -0.0002925400000000 ] - [ 0.0047686100000000, 0.0027133200000000, -0.0028998900000000 ] - [ 0.0020650700000000, 0.0010843300000000, 0.0004377400000000 ] - [ 0.0047686100000000, -0.0027133200000000, 0.0028998900000000 ] - [ 0.0020650700000000, -0.0010843300000000, -0.0004377400000000 ] - [ -0.0004242800000000, 0.0008191100000000, 0.0004649400000000 ] - [ 0.0006283200000000, 0.0001060300000000, 0.0000734700000000 ] - [ 0.0053541300000000, 0.0038780700000000, -0.0034400700000000 ] - [ 0.0025132200000000, 0.0010907500000000, 0.0002925400000000 ] - [ 0.0026561600000000, 0.0015730100000000, 0.0006010700000000 ] - [ 0.0001894700000000, 0.0007505700000000, -0.0007566700000000 ] - [ 0.0013669100000000, -0.0011901800000000, -0.0006092200000000 ] - [ -0.0003543200000000, -0.0010474300000000, 0.0005560400000000 ] - [ 0.0048517100000000, -0.0003440800000000, -0.0001577600000000 ] - [ 0.0019318700000000, -0.0000987900000000, -0.0000204300000000 ] - [ -0.0008128400000000, -0.0104178800000000, 0.0023177700000000 ] - [ 0.0001046300000000, -0.0009825500000000, -0.0002410100000000 ] - [ -0.0183328200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010046800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008128400000000, 0.0104178800000000, -0.0023177700000000 ] - [ 0.0001046300000000, 0.0009825500000000, 0.0002410100000000 ] - [ 0.0025640000000000, -0.0054161000000000, -0.0050180100000000 ] - [ 0.0015196300000000, -0.0038935400000000, 0.0027719200000000 ] - [ -0.0064211300000000, -0.0016761300000000, 0.0077599000000000 ] - [ -0.0064211300000000, 0.0016761300000000, -0.0077599000000000 ] - [ 0.0015196300000000, 0.0038935400000000, -0.0027719200000000 ] - [ 0.0025640000000000, 0.0054161000000000, 0.0050180100000000 ] - [ -0.0081859700000000, -0.0002382200000000, 0.0001916700000000 ] - [ -0.0079864100000000, 0.0010228000000000, 0.0001588100000000 ] - [ -0.0081859700000000, 0.0002382200000000, -0.0001916700000000 ] - [ -0.0079864100000000, -0.0010228000000000, -0.0001588100000000 ] - [ 0.3638470400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0083368900000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0420163900000000, 0.0224146800000000, 0.0584485900000000 ] - [ -0.0002581800000000, -0.0009434300000000, -0.0064798600000000 ] - [ -0.0015965100000000, -0.0475946000000000, 0.0584485900000000 ] - [ -0.0006879500000000, 0.0006953100000000, -0.0064798600000000 ] - [ -0.0404198800000000, 0.0251799200000000, 0.0584485900000000 ] - [ 0.0009461300000000, 0.0002481300000000, -0.0064798600000000 ] - [ 0.0421916400000000, 0.0253688100000000, 0.0591035900000000 ] - [ -0.0011356700000000, -0.0008249300000000, -0.0068124000000000 ] - [ -0.0430658500000000, 0.0238546300000000, 0.0591035900000000 ] - [ 0.0012822500000000, -0.0005710600000000, -0.0068124000000000 ] - [ 0.0008742100000000, -0.0492234300000000, 0.0591035900000000 ] - [ -0.0001465800000000, 0.0013959900000000, -0.0068124000000000 ] - [ -0.0001541200000000, 0.0006783800000000, 0.0004527000000000 ] - [ -0.0003802600000000, -0.0002407100000000, -0.0015230200000000 ] - [ 0.0006645600000000, -0.0002057200000000, 0.0004527000000000 ] - [ -0.0000183300000000, 0.0004496700000000, -0.0015230200000000 ] - [ -0.0005104300000000, -0.0004726700000000, 0.0004527000000000 ] - [ 0.0003985900000000, -0.0002089600000000, -0.0015230200000000 ] - [ 0.0001648300000000, -0.0017316700000000, 0.0006773000000000 ] - [ -0.0001380500000000, 0.0005559300000000, -0.0018987600000000 ] - [ -0.0015820900000000, 0.0007230900000000, 0.0006773000000000 ] - [ 0.0005504700000000, -0.0001584100000000, -0.0018987600000000 ] - [ 0.0014172600000000, 0.0010085800000000, 0.0006773000000000 ] - [ -0.0004124300000000, -0.0003975200000000, -0.0018987600000000 ] - [ -0.0016628300000000, 0.0009749400000000, 0.0006192700000000 ] - [ 0.0001612700000000, -0.0004307400000000, -0.0019810800000000 ] - [ -0.0000129100000000, -0.0019275200000000, 0.0006192700000000 ] - [ 0.0002923900000000, 0.0003550300000000, -0.0019810800000000 ] - [ 0.0016757400000000, 0.0009525800000000, 0.0006192700000000 ] - [ -0.0004536600000000, 0.0000757000000000, -0.0019810800000000 ] - [ -0.0004948500000000, -0.0006574600000000, 0.0003236500000000 ] - [ 0.0001991700000000, -0.0000057900000000, -0.0016295400000000 ] - [ -0.0003219600000000, 0.0007572800000000, 0.0003236500000000 ] - [ -0.0001046000000000, -0.0001695900000000, -0.0016295400000000 ] - [ 0.0008168000000000, -0.0000998200000000, 0.0003236500000000 ] - [ -0.0000945700000000, 0.0001753900000000, -0.0016295400000000 ] - [ -0.0025277200000000, 0.0012105800000000, -0.0098684600000000 ] - [ -0.0002930100000000, -0.0000603200000000, 0.0040600400000000 ] - [ 0.0002154700000000, -0.0027943600000000, -0.0098684600000000 ] - [ 0.0001987500000000, -0.0002235900000000, 0.0040600400000000 ] - [ 0.0023122500000000, 0.0015837800000000, -0.0098684600000000 ] - [ 0.0000942600000000, 0.0002839100000000, 0.0040600400000000 ] - [ 0.0025463000000000, 0.0066503900000000, 0.0054316000000000 ] - [ -0.0043701500000000, -0.0053470100000000, 0.0054251900000000 ] - [ -0.0070325600000000, -0.0011200300000000, 0.0054316000000000 ] - [ 0.0068157200000000, -0.0011111600000000, 0.0054251900000000 ] - [ 0.0044862600000000, -0.0055303600000000, 0.0054316000000000 ] - [ -0.0024455700000000, 0.0064581700000000, 0.0054251900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031851200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033865200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028843000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029994100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3501900200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0246882500000000 ]