# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a9a01b34-08d5-483c-883b-695f889e71f7/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 SrSiN2 / P2_1/c (14) / materials id 4549](https://mdr.nims.go.jp/datasets/a0b3c11c-78f0-4193-9f5a-38bc5781d2fc) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.938877810000000, 0.000000000000000, -0.015361920000000 ] # a - [ 0.000000000000000, 7.259560220000000, 0.000000000000000 ] # b - [ -2.134772740000000, 0.000000000000000, 5.080000250000000 ] # c points: - symbol: N # 1 coordinates: [ 0.721291100000000, 0.277196020000000, 0.386561390000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.278708900000000, 0.777196020000000, 0.113438610000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.278708900000000, 0.722803980000000, 0.613438610000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.721291100000000, 0.222803980000000, 0.886561390000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.708714640000000, 0.909346130000000, 0.580838190000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.708714640000000, 0.590653870000000, 0.080838190000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.291285360000000, 0.090653870000000, 0.419161810000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.291285360000000, 0.409346130000000, 0.919161810000000 ] mass: 14.006700 - symbol: Si # 9 coordinates: [ 0.608168780000000, 0.141638560000000, 0.568104300000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.391831220000000, 0.858361440000000, 0.431895700000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.391831220000000, 0.641638560000000, 0.931895700000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.608168780000000, 0.358361440000000, 0.068104300000000 ] mass: 28.085500 - symbol: Sr # 13 coordinates: [ 0.840065610000000, 0.927725380000000, 0.177733710000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.159934390000000, 0.427725380000000, 0.322266290000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.159934390000000, 0.072274620000000, 0.822266290000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.840065610000000, 0.572274620000000, 0.677733710000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.168565209384245, 0.000000000000000, 0.070836298463938 ] # a* - [ 0.000000000000000, 0.137749391105678, 0.000000000000000 ] # b* - [ 0.000509741168092, 0.000000000000000, 0.197064592969282 ] # c*unit_cell: lattice: - [ 5.938877810000000, 0.000000000000000, -0.015361920000000 ] # a - [ 0.000000000000000, 7.259560220000000, 0.000000000000000 ] # b - [ -2.134772740000000, 0.000000000000000, 5.080000250000000 ] # c points: - symbol: N # 1 coordinates: [ 0.721291100000000, 0.277196020000000, 0.386561390000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.278708900000000, 0.777196020000000, 0.113438610000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.278708900000000, 0.722803980000000, 0.613438610000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.721291100000000, 0.222803980000000, 0.886561390000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.708714640000000, 0.909346130000000, 0.580838190000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.708714640000000, 0.590653870000000, 0.080838190000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.291285360000000, 0.090653870000000, 0.419161810000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.291285360000000, 0.409346130000000, 0.919161810000000 ] mass: 14.006700 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.608168780000000, 0.141638560000000, 0.568104300000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.391831220000000, 0.858361440000000, 0.431895700000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.391831220000000, 0.641638560000000, 0.931895700000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.608168780000000, 0.358361440000000, 0.068104300000000 ] mass: 28.085500 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.840065610000000, 0.927725380000000, 0.177733710000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.159934390000000, 0.427725380000000, 0.322266290000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.159934390000000, 0.072274620000000, 0.822266290000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.840065610000000, 0.572274620000000, 0.677733710000000 ] mass: 87.620000 reduced_to: 16supercell: lattice: - [ 11.877755620000000, 0.000000000000000, -0.030723840000000 ] # a - [ 0.000000000000000, 14.519120440000000, 0.000000000000000 ] # b - [ -4.269545480000000, 0.000000000000000, 10.160000500000001 ] # c points: - symbol: N # 1 coordinates: [ 0.360645550000000, 0.138598010000000, 0.193280695000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.860645550000000, 0.138598010000000, 0.193280695000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.360645550000000, 0.638598010000000, 0.193280695000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.860645550000000, 0.638598010000000, 0.193280695000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.360645550000000, 0.138598010000000, 0.693280695000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.860645550000000, 0.138598010000000, 0.693280695000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.360645550000000, 0.638598010000000, 0.693280695000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.860645550000000, 0.638598010000000, 0.693280695000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.139354450000000, 0.388598010000000, 0.056719305000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.639354450000000, 0.388598010000000, 0.056719305000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.139354450000000, 0.888598010000000, 0.056719305000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.639354450000000, 0.888598010000000, 0.056719305000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.139354450000000, 0.388598010000000, 0.556719305000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 14 coordinates: [ 0.639354450000000, 0.388598010000000, 0.556719305000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 15 coordinates: [ 0.139354450000000, 0.888598010000000, 0.556719305000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.639354450000000, 0.888598010000000, 0.556719305000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 17 coordinates: [ 0.139354450000000, 0.361401990000000, 0.306719305000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.639354450000000, 0.361401990000000, 0.306719305000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.139354450000000, 0.861401990000000, 0.306719305000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.639354450000000, 0.861401990000000, 0.306719305000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 21 coordinates: [ 0.139354450000000, 0.361401990000000, 0.806719305000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 22 coordinates: [ 0.639354450000000, 0.361401990000000, 0.806719305000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 23 coordinates: [ 0.139354450000000, 0.861401990000000, 0.806719305000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 24 coordinates: [ 0.639354450000000, 0.861401990000000, 0.806719305000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 25 coordinates: [ 0.360645550000000, 0.111401990000000, 0.443280695000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.860645550000000, 0.111401990000000, 0.443280695000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.360645550000000, 0.611401990000000, 0.443280695000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.860645550000000, 0.611401990000000, 0.443280695000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.360645550000000, 0.111401990000000, 0.943280695000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 30 coordinates: [ 0.860645550000000, 0.111401990000000, 0.943280695000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 31 coordinates: [ 0.360645550000000, 0.611401990000000, 0.943280695000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 32 coordinates: [ 0.860645550000000, 0.611401990000000, 0.943280695000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 33 coordinates: [ 0.354357320000000, 0.454673065000000, 0.290419095000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.854357320000000, 0.454673065000000, 0.290419095000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.354357320000000, 0.954673065000000, 0.290419095000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.854357320000000, 0.954673065000000, 0.290419095000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.354357320000000, 0.454673065000000, 0.790419095000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 38 coordinates: [ 0.854357320000000, 0.454673065000000, 0.790419095000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 39 coordinates: [ 0.354357320000000, 0.954673065000000, 0.790419095000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 40 coordinates: [ 0.854357320000000, 0.954673065000000, 0.790419095000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 41 coordinates: [ 0.354357320000000, 0.295326935000000, 0.040419095000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.854357320000000, 0.295326935000000, 0.040419095000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.354357320000000, 0.795326935000000, 0.040419095000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.854357320000000, 0.795326935000000, 0.040419095000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.354357320000000, 0.295326935000000, 0.540419095000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 46 coordinates: [ 0.854357320000000, 0.295326935000000, 0.540419095000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 47 coordinates: [ 0.354357320000000, 0.795326935000000, 0.540419095000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 48 coordinates: [ 0.854357320000000, 0.795326935000000, 0.540419095000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 49 coordinates: [ 0.145642680000000, 0.045326935000000, 0.209580905000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.645642680000000, 0.045326935000000, 0.209580905000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.145642680000000, 0.545326935000000, 0.209580905000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.645642680000000, 0.545326935000000, 0.209580905000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.145642680000000, 0.045326935000000, 0.709580905000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 54 coordinates: [ 0.645642680000000, 0.045326935000000, 0.709580905000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 55 coordinates: [ 0.145642680000000, 0.545326935000000, 0.709580905000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 56 coordinates: [ 0.645642680000000, 0.545326935000000, 0.709580905000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 57 coordinates: [ 0.145642680000000, 0.204673065000000, 0.459580905000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.645642680000000, 0.204673065000000, 0.459580905000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.145642680000000, 0.704673065000000, 0.459580905000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 60 coordinates: [ 0.645642680000000, 0.704673065000000, 0.459580905000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 61 coordinates: [ 0.145642680000000, 0.204673065000000, 0.959580905000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 62 coordinates: [ 0.645642680000000, 0.204673065000000, 0.959580905000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 63 coordinates: [ 0.145642680000000, 0.704673065000000, 0.959580905000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 64 coordinates: [ 0.645642680000000, 0.704673065000000, 0.959580905000000 ] mass: 14.006700 reduced_to: 57 - symbol: Si # 65 coordinates: [ 0.304084390000000, 0.070819280000000, 0.284052150000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.804084390000000, 0.070819280000000, 0.284052150000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.304084390000000, 0.570819280000000, 0.284052150000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.804084390000000, 0.570819280000000, 0.284052150000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.304084390000000, 0.070819280000000, 0.784052150000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 70 coordinates: [ 0.804084390000000, 0.070819280000000, 0.784052150000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 71 coordinates: [ 0.304084390000000, 0.570819280000000, 0.784052150000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 72 coordinates: [ 0.804084390000000, 0.570819280000000, 0.784052150000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 73 coordinates: [ 0.195915610000000, 0.429180720000000, 0.215947850000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.695915610000000, 0.429180720000000, 0.215947850000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.195915610000000, 0.929180720000000, 0.215947850000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.695915610000000, 0.929180720000000, 0.215947850000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.195915610000000, 0.429180720000000, 0.715947850000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 78 coordinates: [ 0.695915610000000, 0.429180720000000, 0.715947850000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 79 coordinates: [ 0.195915610000000, 0.929180720000000, 0.715947850000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 80 coordinates: [ 0.695915610000000, 0.929180720000000, 0.715947850000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 81 coordinates: [ 0.195915610000000, 0.320819280000000, 0.465947850000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.695915610000000, 0.320819280000000, 0.465947850000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.195915610000000, 0.820819280000000, 0.465947850000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.695915610000000, 0.820819280000000, 0.465947850000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.195915610000000, 0.320819280000000, 0.965947850000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 86 coordinates: [ 0.695915610000000, 0.320819280000000, 0.965947850000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 87 coordinates: [ 0.195915610000000, 0.820819280000000, 0.965947850000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 88 coordinates: [ 0.695915610000000, 0.820819280000000, 0.965947850000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 89 coordinates: [ 0.304084390000000, 0.179180720000000, 0.034052150000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 90 coordinates: [ 0.804084390000000, 0.179180720000000, 0.034052150000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 91 coordinates: [ 0.304084390000000, 0.679180720000000, 0.034052150000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 92 coordinates: [ 0.804084390000000, 0.679180720000000, 0.034052150000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 93 coordinates: [ 0.304084390000000, 0.179180720000000, 0.534052150000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 94 coordinates: [ 0.804084390000000, 0.179180720000000, 0.534052150000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 95 coordinates: [ 0.304084390000000, 0.679180720000000, 0.534052150000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 96 coordinates: [ 0.804084390000000, 0.679180720000000, 0.534052150000000 ] mass: 28.085500 reduced_to: 89 - symbol: Sr # 97 coordinates: [ 0.420032805000000, 0.463862690000000, 0.088866855000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.920032805000000, 0.463862690000000, 0.088866855000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.420032805000000, 0.963862690000000, 0.088866855000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.920032805000000, 0.963862690000000, 0.088866855000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.420032805000000, 0.463862690000000, 0.588866855000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 102 coordinates: [ 0.920032805000000, 0.463862690000000, 0.588866855000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 103 coordinates: [ 0.420032805000000, 0.963862690000000, 0.588866855000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 104 coordinates: [ 0.920032805000000, 0.963862690000000, 0.588866855000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 105 coordinates: [ 0.079967195000000, 0.213862690000000, 0.161133145000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 106 coordinates: [ 0.579967195000000, 0.213862690000000, 0.161133145000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 107 coordinates: [ 0.079967195000000, 0.713862690000000, 0.161133145000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 108 coordinates: [ 0.579967195000000, 0.713862690000000, 0.161133145000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 109 coordinates: [ 0.079967195000000, 0.213862690000000, 0.661133145000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 110 coordinates: [ 0.579967195000000, 0.213862690000000, 0.661133145000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 111 coordinates: [ 0.079967195000000, 0.713862690000000, 0.661133145000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 112 coordinates: [ 0.579967195000000, 0.713862690000000, 0.661133145000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 113 coordinates: [ 0.079967195000000, 0.036137310000000, 0.411133145000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 114 coordinates: [ 0.579967195000000, 0.036137310000000, 0.411133145000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 115 coordinates: [ 0.079967195000000, 0.536137310000000, 0.411133145000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 116 coordinates: [ 0.579967195000000, 0.536137310000000, 0.411133145000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 117 coordinates: [ 0.079967195000000, 0.036137310000000, 0.911133145000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 118 coordinates: [ 0.579967195000000, 0.036137310000000, 0.911133145000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 119 coordinates: [ 0.079967195000000, 0.536137310000000, 0.911133145000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 120 coordinates: [ 0.579967195000000, 0.536137310000000, 0.911133145000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 121 coordinates: [ 0.420032805000000, 0.286137310000000, 0.338866855000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 122 coordinates: [ 0.920032805000000, 0.286137310000000, 0.338866855000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 123 coordinates: [ 0.420032805000000, 0.786137310000000, 0.338866855000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 124 coordinates: [ 0.920032805000000, 0.786137310000000, 0.338866855000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 125 coordinates: [ 0.420032805000000, 0.286137310000000, 0.838866855000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 126 coordinates: [ 0.920032805000000, 0.286137310000000, 0.838866855000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 127 coordinates: [ 0.420032805000000, 0.786137310000000, 0.838866855000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 128 coordinates: [ 0.920032805000000, 0.786137310000000, 0.838866855000000 ] mass: 87.620000 reduced_to: 121born_effective_charge:- # 1 (N) - [ -2.132883080000000, -0.351026980000000, 0.537512340000000 ] - [ -0.344255600000000, -2.713267080000000, 0.665001590000000 ] - [ 0.508196470000000, 0.592300570000000, -3.269427810000000 ]- # 2 (N) - [ -2.132883080000000, 0.351026980000000, 0.537512340000000 ] - [ 0.344255600000000, -2.713267080000000, -0.665001590000000 ] - [ 0.508196470000000, -0.592300570000000, -3.269427810000001 ]- # 3 (N) - [ -2.132883080000000, -0.351026980000000, 0.537512340000000 ] - [ -0.344255600000000, -2.713267080000000, 0.665001590000000 ] - [ 0.508196470000000, 0.592300570000000, -3.269427810000001 ]- # 4 (N) - [ -2.132883080000000, 0.351026980000000, 0.537512340000000 ] - [ 0.344255600000000, -2.713267080000000, -0.665001590000000 ] - [ 0.508196470000000, -0.592300570000000, -3.269427810000001 ]- # 5 (N) - [ -2.688422020000000, 0.025440870000000, -0.253410430000000 ] - [ -0.043154960000000, -2.977862580000000, -0.074246770000000 ] - [ -0.210109410000000, -0.050022440000000, -2.173643850000000 ]- # 6 (N) - [ -2.688422020000000, -0.025440870000000, -0.253410430000000 ] - [ 0.043154960000000, -2.977862580000000, 0.074246770000000 ] - [ -0.210109410000000, 0.050022440000000, -2.173643850000000 ]- # 7 (N) - [ -2.688422020000000, 0.025440870000000, -0.253410430000000 ] - [ -0.043154960000000, -2.977862580000000, -0.074246770000000 ] - [ -0.210109410000000, -0.050022440000000, -2.173643850000000 ]- # 8 (N) - [ -2.688422020000000, -0.025440870000000, -0.253410430000000 ] - [ 0.043154960000000, -2.977862580000000, 0.074246770000000 ] - [ -0.210109410000000, 0.050022440000000, -2.173643850000000 ]- # 9 (Si) - [ 2.297701120000000, 0.465509320000000, -0.257701960000000 ] - [ 0.556906600000000, 2.959799180000000, 0.340372020000000 ] - [ -0.242049430000000, 0.142849360000000, 3.024497960000001 ]- # 10 (Si) - [ 2.297701120000000, 0.465509320000000, -0.257701960000000 ] - [ 0.556906600000000, 2.959799180000000, 0.340372020000000 ] - [ -0.242049430000000, 0.142849360000000, 3.024497960000001 ]- # 11 (Si) - [ 2.297701120000000, -0.465509320000000, -0.257701960000000 ] - [ -0.556906600000000, 2.959799180000000, -0.340372020000000 ] - [ -0.242049430000000, -0.142849360000000, 3.024497960000001 ]- # 12 (Si) - [ 2.297701120000000, -0.465509320000000, -0.257701960000000 ] - [ -0.556906600000000, 2.959799180000000, -0.340372020000000 ] - [ -0.242049430000000, -0.142849360000000, 3.024497960000001 ]- # 13 (Sr) - [ 2.523603990000000, 0.062380430000000, -0.026399950000000 ] - [ 0.092176090000000, 2.731330480000000, 0.023634130000000 ] - [ -0.056037620000000, 0.023907780000000, 2.418573710000000 ]- # 14 (Sr) - [ 2.523603990000000, -0.062380430000000, -0.026399950000000 ] - [ -0.092176090000000, 2.731330480000000, -0.023634130000000 ] - [ -0.056037620000000, -0.023907780000000, 2.418573710000000 ]- # 15 (Sr) - [ 2.523603990000000, 0.062380430000000, -0.026399950000000 ] - [ 0.092176090000000, 2.731330480000000, 0.023634130000000 ] - [ -0.056037620000000, 0.023907780000000, 2.418573710000000 ]- # 16 (Sr) - [ 2.523603990000000, -0.062380430000000, -0.026399950000000 ] - [ -0.092176090000000, 2.731330480000000, -0.023634130000000 ] - [ -0.056037620000000, -0.023907780000000, 2.418573710000000 ]dielectric_constant: - [ 4.769674140000000, 0.000000000000000, -0.111881580000000 ] - [ 0.000000000000000, 4.942186000000000, 0.000000000000000 ] - [ -0.111880410000000, 0.000000000000000, 4.854330990000000 ]displacements:- atom: 1 displacement: [ 0.0099999665458466, 0.0000000000000000, -0.0000258666184075 ] forces: - [ -0.1253451000000000, -0.0794566700000000, 0.0819151100000000 ] - [ 0.0028784900000000, 0.0015213400000000, -0.0012071900000000 ] - [ -0.0000558000000000, 0.0016828200000000, -0.0008208300000000 ] - [ 0.0005998900000000, 0.0016677600000000, -0.0011239900000000 ] - [ 0.0023017300000000, 0.0013269800000000, -0.0058762000000000 ] - [ 0.0007896400000000, 0.0011002400000000, 0.0002726000000000 ] - [ 0.0002069600000000, 0.0017041800000000, -0.0014345900000000 ] - [ 0.0003498400000000, 0.0014956500000000, -0.0009038900000000 ] - [ -0.0017001300000000, 0.0004434000000000, 0.0009934300000000 ] - [ 0.0006225300000000, 0.0022729500000000, 0.0005594700000000 ] - [ -0.0016939800000000, 0.0039003400000000, 0.0031468400000000 ] - [ 0.0006216600000000, 0.0004170300000000, 0.0003609600000000 ] - [ 0.0000266600000000, 0.0009622200000000, 0.0005796700000000 ] - [ -0.0005780100000000, 0.0019957500000000, 0.0016325800000000 ] - [ 0.0000260700000000, 0.0014543300000000, -0.0000162500000000 ] - [ -0.0005769900000000, 0.0007996100000000, 0.0016784000000000 ] - [ -0.0001450600000000, -0.0028678200000000, 0.0006300400000000 ] - [ 0.0003073600000000, 0.0003891400000000, 0.0019157400000000 ] - [ -0.0004598900000000, 0.0025767600000000, -0.0012494700000000 ] - [ -0.0003087500000000, -0.0025042200000000, 0.0016890400000000 ] - [ -0.0024187100000000, -0.0030808300000000, 0.0008156600000000 ] - [ 0.0000575700000000, -0.0013028900000000, 0.0008320200000000 ] - [ -0.0007244900000000, -0.0013720000000000, 0.0013264400000000 ] - [ -0.0001300600000000, -0.0014661100000000, 0.0008365900000000 ] - [ -0.0002087600000000, 0.0009647800000000, -0.0129458200000000 ] - [ 0.0015461900000000, -0.0014613000000000, -0.0004036700000000 ] - [ 0.0000483900000000, -0.0010783000000000, -0.0009357700000000 ] - [ 0.0004380400000000, -0.0012790600000000, -0.0009178400000000 ] - [ -0.0002731700000000, -0.0049250900000000, -0.0210529300000000 ] - [ 0.0015462000000000, -0.0018678000000000, -0.0003787500000000 ] - [ 0.0000488300000000, -0.0012323000000000, -0.0012454900000000 ] - [ 0.0004395000000000, -0.0013191500000000, -0.0009411000000000 ] - [ -0.0007587500000000, 0.0007736600000000, -0.0026060900000000 ] - [ 0.0007624200000000, 0.0003428700000000, -0.0023288400000000 ] - [ -0.0067729600000000, 0.0024242000000000, -0.0038297200000000 ] - [ 0.0030667300000000, -0.0010022700000000, -0.0015594500000000 ] - [ -0.0001901200000000, 0.0004282600000000, -0.0029875600000000 ] - [ 0.0002718600000000, 0.0000325300000000, -0.0022398500000000 ] - [ 0.0001339700000000, -0.0011199600000000, -0.0041177900000000 ] - [ 0.0003346400000000, 0.0001934600000000, -0.0019249300000000 ] - [ -0.0068326000000000, 0.0092032600000000, -0.0104897000000000 ] - [ 0.0017428300000000, -0.0004342000000000, -0.0018878300000000 ] - [ -0.0010541000000000, -0.0012015800000000, -0.0026083400000000 ] - [ 0.0007254700000000, 0.0003181000000000, -0.0023127500000000 ] - [ -0.0005515500000000, -0.0014729600000000, -0.0029442700000000 ] - [ 0.0014322100000000, 0.0002668200000000, -0.0018827500000000 ] - [ -0.0001149000000000, 0.0005462700000000, -0.0030186000000000 ] - [ 0.0002929600000000, -0.0001866400000000, -0.0022300100000000 ] - [ 0.0146651000000000, 0.0159884800000000, -0.0015572000000000 ] - [ 0.0062797000000000, -0.0032024500000000, 0.0035577400000000 ] - [ -0.0004158200000000, -0.0001542800000000, 0.0023959700000000 ] - [ 0.0002357100000000, 0.0004458300000000, 0.0025228700000000 ] - [ -0.0013928000000000, -0.0007289600000000, 0.0010601800000000 ] - [ -0.0000543700000000, -0.0001636100000000, 0.0024085200000000 ] - [ -0.0002385700000000, -0.0002455700000000, 0.0023809700000000 ] - [ -0.0000261200000000, 0.0001246600000000, 0.0025301800000000 ] - [ 0.0005859100000000, -0.0010925200000000, 0.0013196400000000 ] - [ 0.0016758700000000, 0.0009265000000000, 0.0061954400000000 ] - [ 0.0002114700000000, 0.0008560300000000, 0.0019316500000000 ] - [ -0.0002054500000000, -0.0000049500000000, 0.0025664500000000 ] - [ -0.0007754700000000, -0.0071305800000000, 0.0131680200000000 ] - [ 0.0021321600000000, 0.0001772500000000, 0.0011678800000000 ] - [ -0.0007125300000000, 0.0005034300000000, 0.0025347000000000 ] - [ 0.0002444000000000, 0.0000377800000000, 0.0023993900000000 ] - [ 0.0872300300000000, 0.0544979400000000, -0.0492683000000000 ] - [ -0.0049220500000000, -0.0000032400000000, -0.0011488900000000 ] - [ -0.0009878500000000, 0.0007887900000000, 0.0000868500000000 ] - [ -0.0017083500000000, 0.0009104400000000, 0.0000448100000000 ] - [ -0.0016352300000000, 0.0029857200000000, 0.0044886000000000 ] - [ -0.0013581300000000, 0.0013511400000000, -0.0005692000000000 ] - [ -0.0012307400000000, 0.0009236400000000, 0.0004516800000000 ] - [ -0.0015051800000000, 0.0011404600000000, 0.0000839500000000 ] - [ 0.0023912200000000, -0.0004318600000000, -0.0003305000000000 ] - [ 0.0004775300000000, -0.0021590200000000, 0.0000126200000000 ] - [ 0.0071196700000000, -0.0107958100000000, -0.0001104200000000 ] - [ 0.0003439600000000, 0.0020615300000000, -0.0004574600000000 ] - [ 0.0017230200000000, -0.0012245800000000, 0.0002446000000000 ] - [ 0.0011694200000000, -0.0015086700000000, -0.0005914500000000 ] - [ 0.0020724700000000, -0.0004750000000000, 0.0004652100000000 ] - [ 0.0011062500000000, -0.0015471400000000, -0.0005751600000000 ] - [ 0.0015972900000000, 0.0019786800000000, 0.0005813100000000 ] - [ 0.0008485000000000, -0.0002451100000000, -0.0011340700000000 ] - [ 0.0009755700000000, 0.0006934100000000, 0.0018518500000000 ] - [ 0.0013341600000000, 0.0015117100000000, -0.0007399500000000 ] - [ 0.0090961800000000, 0.0066114700000000, 0.0022898100000000 ] - [ 0.0001012500000000, 0.0007989200000000, -0.0000292000000000 ] - [ 0.0030140400000000, 0.0002326800000000, -0.0008338300000000 ] - [ 0.0005217000000000, 0.0015917500000000, 0.0001849800000000 ] - [ 0.0297654500000000, -0.0000183000000000, -0.0006788100000000 ] - [ -0.0032759700000000, -0.0008222500000000, 0.0000390900000000 ] - [ -0.0009700400000000, -0.0009510300000000, 0.0002147100000000 ] - [ -0.0016352400000000, -0.0014571700000000, 0.0001683000000000 ] - [ -0.0045179600000000, 0.0026167800000000, 0.0045979600000000 ] - [ -0.0032027700000000, -0.0003645800000000, -0.0010518800000000 ] - [ -0.0010954000000000, -0.0017604500000000, 0.0004012700000000 ] - [ -0.0014359800000000, -0.0011974100000000, 0.0000476000000000 ] - [ -0.0001337900000000, 0.0003085500000000, 0.0042879300000000 ] - [ -0.0005458300000000, 0.0018242300000000, 0.0041648900000000 ] - [ 0.0024658700000000, 0.0088585300000000, 0.0054890900000000 ] - [ -0.0029502900000000, 0.0005525900000000, 0.0031111500000000 ] - [ 0.0001317200000000, 0.0017196500000000, 0.0043623000000000 ] - [ -0.0004500800000000, 0.0014436700000000, 0.0040830400000000 ] - [ 0.0000058000000000, 0.0005738900000000, 0.0057261800000000 ] - [ -0.0004123200000000, 0.0018233200000000, 0.0039560900000000 ] - [ -0.0075822400000000, 0.0070142600000000, -0.0050033300000000 ] - [ -0.0064445500000000, -0.0031888100000000, -0.0022936800000000 ] - [ 0.0000025800000000, 0.0009594600000000, -0.0045859700000000 ] - [ 0.0002642700000000, 0.0018573600000000, -0.0042538700000000 ] - [ 0.0003444500000000, 0.0014121400000000, -0.0050101900000000 ] - [ 0.0009204700000000, 0.0024085600000000, -0.0039576600000000 ] - [ -0.0000427700000000, 0.0015624200000000, -0.0042420300000000 ] - [ 0.0004067100000000, 0.0016402000000000, -0.0042002100000000 ] - [ -0.0025538400000000, -0.0017619200000000, -0.0019465100000000 ] - [ 0.0013829300000000, 0.0028758100000000, -0.0108264300000000 ] - [ -0.0001232000000000, -0.0016518600000000, -0.0043124900000000 ] - [ 0.0003969800000000, -0.0021574200000000, -0.0044288500000000 ] - [ 0.0005092400000000, -0.0031300500000000, -0.0075180900000000 ] - [ -0.0011052400000000, -0.0011454200000000, -0.0030077500000000 ] - [ 0.0001108200000000, -0.0017021000000000, -0.0043564000000000 ] - [ 0.0001508700000000, -0.0019702500000000, -0.0040626300000000 ] - [ 0.0050711300000000, -0.0005661800000000, 0.0038648600000000 ] - [ -0.0013089200000000, -0.0015457200000000, 0.0042846000000000 ] - [ 0.0006586700000000, -0.0023225900000000, 0.0041771100000000 ] - [ -0.0008779800000000, -0.0016284900000000, 0.0042731900000000 ] - [ -0.0007777400000000, -0.0024483400000000, 0.0059627700000000 ] - [ -0.0013283300000000, -0.0008780800000000, 0.0035125600000000 ] - [ -0.0001749900000000, -0.0014051100000000, 0.0047162700000000 ] - [ -0.0003512000000000, -0.0019763600000000, 0.0039532200000000 ]- atom: 1 displacement: [ -0.0099999665458466, 0.0000000000000000, 0.0000258666184075 ] forces: - [ 0.1278558400000000, 0.0856280100000000, -0.0876114500000000 ] - [ -0.0023214100000000, 0.0013424800000000, -0.0008768500000000 ] - [ 0.0006125000000000, 0.0011784100000000, -0.0012594700000000 ] - [ -0.0000444200000000, 0.0011939900000000, -0.0009599000000000 ] - [ -0.0017465300000000, 0.0015306800000000, 0.0038219000000000 ] - [ -0.0002305600000000, 0.0017625600000000, -0.0023516100000000 ] - [ 0.0003487000000000, 0.0011565700000000, -0.0006481700000000 ] - [ 0.0002070900000000, 0.0013659100000000, -0.0011781300000000 ] - [ 0.0011555800000000, 0.0024117700000000, 0.0010829700000000 ] - [ -0.0011809600000000, 0.0006005200000000, 0.0015171500000000 ] - [ 0.0011507700000000, -0.0010470000000000, -0.0010716000000000 ] - [ -0.0011806400000000, 0.0024399400000000, 0.0017149200000000 ] - [ -0.0005818800000000, 0.0019007700000000, 0.0015095900000000 ] - [ 0.0000172900000000, 0.0008683500000000, 0.0004502300000000 ] - [ -0.0005795700000000, 0.0014077900000000, 0.0021054000000000 ] - [ 0.0000178100000000, 0.0020581400000000, 0.0004050000000000 ] - [ -0.0004081300000000, 0.0000138000000000, 0.0014567600000000 ] - [ -0.0008670500000000, -0.0032362600000000, 0.0001759600000000 ] - [ -0.0000763600000000, -0.0054616000000000, 0.0033507000000000 ] - [ -0.0002522100000000, -0.0003675800000000, 0.0003966600000000 ] - [ 0.0018669900000000, 0.0002101400000000, 0.0012782500000000 ] - [ -0.0006150300000000, -0.0015559700000000, 0.0012453400000000 ] - [ 0.0001696500000000, -0.0014886700000000, 0.0007543000000000 ] - [ -0.0004286000000000, -0.0013978900000000, 0.0012439400000000 ] - [ 0.0007785600000000, -0.0038440100000000, 0.0109499900000000 ] - [ -0.0009884700000000, -0.0013981900000000, -0.0016707800000000 ] - [ 0.0005072300000000, -0.0017843300000000, -0.0011492700000000 ] - [ 0.0001168000000000, -0.0015825600000000, -0.0011652700000000 ] - [ 0.0007534700000000, 0.0020594500000000, 0.0189918800000000 ] - [ -0.0009878500000000, -0.0009933000000000, -0.0017128300000000 ] - [ 0.0005086200000000, -0.0016329600000000, -0.0008365400000000 ] - [ 0.0001181000000000, -0.0015447400000000, -0.0011419900000000 ] - [ 0.0009255500000000, -0.0006018000000000, -0.0022966600000000 ] - [ -0.0005992800000000, -0.0001594600000000, -0.0025719300000000 ] - [ 0.0070005600000000, -0.0021874200000000, -0.0011084600000000 ] - [ -0.0028963300000000, 0.0011706200000000, -0.0033335900000000 ] - [ 0.0003535300000000, -0.0002562900000000, -0.0019091600000000 ] - [ -0.0001108400000000, 0.0001475700000000, -0.0026625800000000 ] - [ 0.0000303800000000, 0.0013121800000000, -0.0007771400000000 ] - [ -0.0001705800000000, -0.0000147400000000, -0.0029776600000000 ] - [ 0.0069329400000000, -0.0094003600000000, 0.0056217100000000 ] - [ -0.0015865900000000, 0.0002611100000000, -0.0030210400000000 ] - [ 0.0012157600000000, 0.0010172900000000, -0.0022912300000000 ] - [ -0.0005621700000000, -0.0005028000000000, -0.0025890200000000 ] - [ 0.0007184700000000, 0.0012886800000000, -0.0019554100000000 ] - [ -0.0012685700000000, -0.0004449700000000, -0.0030156700000000 ] - [ 0.0002781100000000, -0.0007256900000000, -0.0018825000000000 ] - [ -0.0001310600000000, 0.0000047200000000, -0.0026704800000000 ] - [ -0.0151028800000000, -0.0164308600000000, 0.0065073700000000 ] - [ -0.0063935700000000, 0.0029892800000000, 0.0013437300000000 ] - [ 0.0002610600000000, -0.0000290700000000, 0.0025058900000000 ] - [ -0.0003993400000000, -0.0006228500000000, 0.0023778400000000 ] - [ 0.0012337800000000, 0.0005539100000000, 0.0038489100000000 ] - [ -0.0001087800000000, -0.0000193800000000, 0.0024941400000000 ] - [ 0.0000787800000000, 0.0000612000000000, 0.0025225800000000 ] - [ -0.0001387000000000, -0.0003024800000000, 0.0023694200000000 ] - [ -0.0007415100000000, 0.0012771800000000, 0.0035940100000000 ] - [ -0.0018336000000000, -0.0007343900000000, -0.0012705300000000 ] - [ -0.0003713100000000, -0.0006769900000000, 0.0029732100000000 ] - [ 0.0000426800000000, 0.0001848900000000, 0.0023355400000000 ] - [ 0.0006360300000000, 0.0073385800000000, -0.0083166200000000 ] - [ -0.0022894100000000, 0.0000036200000000, 0.0037133400000000 ] - [ 0.0005505900000000, -0.0003271800000000, 0.0023653300000000 ] - [ -0.0004067300000000, 0.0001400300000000, 0.0025004800000000 ] - [ -0.0918409400000000, -0.0548465000000000, 0.0523495200000000 ] - [ 0.0021512900000000, 0.0024011300000000, 0.0014829900000000 ] - [ -0.0017717700000000, 0.0016167100000000, 0.0002599800000000 ] - [ -0.0010512500000000, 0.0014893100000000, 0.0003009000000000 ] - [ -0.0011482600000000, -0.0006267600000000, -0.0042139000000000 ] - [ -0.0014017200000000, 0.0010514500000000, 0.0009220500000000 ] - [ -0.0015281900000000, 0.0014805000000000, -0.0001039900000000 ] - [ -0.0012564900000000, 0.0012628400000000, 0.0002636200000000 ] - [ 0.0003605900000000, -0.0019722700000000, -0.0000087900000000 ] - [ 0.0022784700000000, -0.0002491900000000, -0.0003594000000000 ] - [ -0.0044419700000000, 0.0084417900000000, -0.0002735300000000 ] - [ 0.0024157800000000, -0.0044397500000000, 0.0001126800000000 ] - [ 0.0010415500000000, -0.0011709100000000, -0.0006006300000000 ] - [ 0.0015854600000000, -0.0008926200000000, 0.0002460300000000 ] - [ 0.0006802400000000, -0.0019308700000000, -0.0008159300000000 ] - [ 0.0016544800000000, -0.0008539300000000, 0.0002290200000000 ] - [ 0.0011578500000000, 0.0004191400000000, -0.0009349000000000 ] - [ 0.0019123700000000, 0.0026386500000000, 0.0007792100000000 ] - [ 0.0017817900000000, 0.0017078600000000, -0.0022014100000000 ] - [ 0.0014265100000000, 0.0008927400000000, 0.0003889800000000 ] - [ -0.0063692200000000, -0.0041738900000000, -0.0026496300000000 ] - [ 0.0026577600000000, 0.0015963500000000, -0.0003123100000000 ] - [ -0.0002555600000000, 0.0021692500000000, 0.0004892100000000 ] - [ 0.0022385400000000, 0.0008125700000000, -0.0005284000000000 ] - [ -0.0325426400000000, -0.0026407800000000, 0.0018769600000000 ] - [ 0.0005150500000000, -0.0015808900000000, 0.0003155000000000 ] - [ -0.0017908800000000, -0.0014470900000000, 0.0001311100000000 ] - [ -0.0011236000000000, -0.0009405300000000, 0.0001785500000000 ] - [ 0.0017442600000000, -0.0050025700000000, -0.0042602800000000 ] - [ 0.0004393200000000, -0.0020395600000000, 0.0013916700000000 ] - [ -0.0016661600000000, -0.0006411400000000, -0.0000547600000000 ] - [ -0.0013231400000000, -0.0012017400000000, 0.0002991400000000 ] - [ -0.0001942500000000, 0.0030936100000000, 0.0042886200000000 ] - [ 0.0002084900000000, 0.0015629600000000, 0.0044072600000000 ] - [ -0.0027358900000000, -0.0055262500000000, 0.0030703300000000 ] - [ 0.0026239700000000, 0.0028455000000000, 0.0054702800000000 ] - [ -0.0004641800000000, 0.0016703000000000, 0.0042103900000000 ] - [ 0.0001143900000000, 0.0019457600000000, 0.0044849300000000 ] - [ -0.0003356400000000, 0.0028136500000000, 0.0028486500000000 ] - [ 0.0000773600000000, 0.0015678700000000, 0.0046107200000000 ] - [ 0.0079420400000000, -0.0036762400000000, -0.0035464100000000 ] - [ 0.0069402400000000, 0.0066171900000000, -0.0062805400000000 ] - [ 0.0003293500000000, 0.0024318800000000, -0.0039859600000000 ] - [ 0.0000719200000000, 0.0015338500000000, -0.0043170500000000 ] - [ -0.0000135000000000, 0.0019752300000000, -0.0035748500000000 ] - [ -0.0005795800000000, 0.0009802400000000, -0.0046131800000000 ] - [ 0.0003759900000000, 0.0018285400000000, -0.0043302500000000 ] - [ -0.0000705100000000, 0.0017490600000000, -0.0043701700000000 ] - [ 0.0028902200000000, -0.0016264000000000, -0.0066428500000000 ] - [ -0.0010275900000000, -0.0062569500000000, 0.0022430100000000 ] - [ 0.0004559100000000, -0.0017375000000000, -0.0042600200000000 ] - [ -0.0000594600000000, -0.0012321200000000, -0.0041423900000000 ] - [ -0.0001893700000000, -0.0002661500000000, -0.0010422400000000 ] - [ 0.0014513600000000, -0.0022462100000000, -0.0055543000000000 ] - [ 0.0002219800000000, -0.0016832900000000, -0.0042144500000000 ] - [ 0.0001867400000000, -0.0014186800000000, -0.0045076300000000 ] - [ -0.0054186500000000, -0.0028634500000000, 0.0046917800000000 ] - [ 0.0009722500000000, -0.0018491900000000, 0.0042817100000000 ] - [ -0.0009878000000000, -0.0010759800000000, 0.0043937800000000 ] - [ 0.0005422500000000, -0.0017563900000000, 0.0042970100000000 ] - [ 0.0004578700000000, -0.0009315100000000, 0.0026060700000000 ] - [ 0.0009845700000000, -0.0025112200000000, 0.0050595100000000 ] - [ -0.0001574700000000, -0.0019847100000000, 0.0038582200000000 ] - [ 0.0000151700000000, -0.0014110100000000, 0.0046198400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0805981700000000, -0.1630384300000000, 0.1350533600000000 ] - [ 0.0003699400000000, -0.0003997700000000, -0.0004970700000000 ] - [ 0.0005289700000000, 0.0040993200000000, -0.0012493000000000 ] - [ 0.0005143600000000, 0.0026546600000000, -0.0012677000000000 ] - [ 0.0001728800000000, -0.0008138200000000, -0.0006847100000000 ] - [ -0.0000511800000000, -0.0000387200000000, -0.0008262300000000 ] - [ 0.0005497600000000, 0.0030687600000000, -0.0017075300000000 ] - [ 0.0003428000000000, 0.0025421900000000, -0.0013771600000000 ] - [ -0.0027523900000000, 0.0033173200000000, 0.0013609100000000 ] - [ 0.0007328100000000, 0.0019598500000000, 0.0007605000000000 ] - [ 0.0007070000000000, 0.0033291100000000, 0.0042003500000000 ] - [ -0.0011084000000000, 0.0019631300000000, 0.0016046900000000 ] - [ -0.0003044600000000, 0.0015366200000000, 0.0005253200000000 ] - [ 0.0003602900000000, 0.0021934900000000, 0.0025185100000000 ] - [ 0.0001884300000000, 0.0015427000000000, 0.0001619900000000 ] - [ -0.0008444500000000, 0.0021914400000000, -0.0000736500000000 ] - [ -0.0017216200000000, -0.0011086100000000, 0.0018112500000000 ] - [ 0.0015410500000000, -0.0003276400000000, 0.0015306000000000 ] - [ 0.0037255200000000, 0.0022293800000000, -0.0002290500000000 ] - [ -0.0013437900000000, -0.0005308000000000, 0.0006865800000000 ] - [ -0.0019429900000000, 0.0005699200000000, -0.0027158900000000 ] - [ -0.0001520900000000, -0.0013950100000000, 0.0010509600000000 ] - [ -0.0002175900000000, -0.0012113400000000, 0.0017142800000000 ] - [ -0.0003131500000000, -0.0012434300000000, 0.0009306300000000 ] - [ 0.0037441300000000, -0.0089762300000000, -0.0065050900000000 ] - [ 0.0007147300000000, -0.0030131700000000, -0.0018902100000000 ] - [ 0.0000778500000000, 0.0006255200000000, -0.0003716200000000 ] - [ 0.0001662000000000, -0.0002598300000000, -0.0007741400000000 ] - [ -0.0021450000000000, -0.0089928900000000, 0.0032940100000000 ] - [ 0.0003116100000000, -0.0030123200000000, -0.0008403200000000 ] - [ -0.0000735000000000, 0.0006238000000000, -0.0007691100000000 ] - [ 0.0001276000000000, -0.0002603300000000, -0.0007201300000000 ] - [ -0.0011276000000000, 0.0045684500000000, -0.0026564500000000 ] - [ 0.0004874600000000, 0.0010023000000000, -0.0023152100000000 ] - [ 0.0101141000000000, 0.0202246900000000, -0.0119525500000000 ] - [ -0.0000960300000000, -0.0002305600000000, -0.0029119000000000 ] - [ 0.0005158000000000, 0.0018807000000000, -0.0032856700000000 ] - [ -0.0001140900000000, 0.0011780400000000, -0.0022836900000000 ] - [ 0.0004006500000000, -0.0006324200000000, -0.0021025800000000 ] - [ 0.0000007100000000, -0.0006287700000000, -0.0024106100000000 ] - [ 0.0028649000000000, 0.0169847400000000, -0.0219499400000000 ] - [ -0.0002102800000000, -0.0008313200000000, -0.0023339600000000 ] - [ 0.0002793100000000, 0.0032366500000000, -0.0015037000000000 ] - [ 0.0003156300000000, 0.0010852500000000, -0.0021799500000000 ] - [ -0.0018896700000000, -0.0021906700000000, -0.0008354100000000 ] - [ 0.0005965400000000, -0.0007949700000000, -0.0024231100000000 ] - [ 0.0003789600000000, 0.0018854000000000, -0.0036043400000000 ] - [ -0.0001598100000000, 0.0007192600000000, -0.0027984300000000 ] - [ 0.0121144200000000, 0.0007641000000000, 0.0011726500000000 ] - [ -0.0030803200000000, -0.0018117100000000, 0.0023153900000000 ] - [ -0.0008422200000000, 0.0020068500000000, 0.0024610800000000 ] - [ 0.0004061500000000, 0.0013178900000000, 0.0025699000000000 ] - [ 0.0002455600000000, -0.0012906800000000, 0.0023401200000000 ] - [ -0.0005201700000000, -0.0011459200000000, 0.0019691100000000 ] - [ 0.0000231300000000, 0.0014901100000000, 0.0021756600000000 ] - [ -0.0001536400000000, 0.0010028700000000, 0.0025494800000000 ] - [ 0.0002256000000000, -0.0024430100000000, 0.0021280500000000 ] - [ 0.0016022600000000, -0.0023841900000000, 0.0041321300000000 ] - [ 0.0001386100000000, 0.0018987800000000, 0.0020111500000000 ] - [ -0.0005463000000000, 0.0015009900000000, 0.0021328500000000 ] - [ -0.0054143900000000, -0.0029173600000000, -0.0060284700000000 ] - [ 0.0006993900000000, -0.0012590200000000, 0.0018696200000000 ] - [ 0.0001061900000000, 0.0020135400000000, 0.0028842600000000 ] - [ -0.0000506400000000, 0.0011755000000000, 0.0025479100000000 ] - [ 0.0526679300000000, 0.0797038600000000, -0.0455194400000000 ] - [ -0.0004434100000000, 0.0031250400000000, 0.0010446800000000 ] - [ -0.0014129200000000, -0.0019552500000000, -0.0000832400000000 ] - [ -0.0017646300000000, -0.0000582000000000, -0.0000266100000000 ] - [ -0.0020869000000000, 0.0007153500000000, -0.0011763500000000 ] - [ -0.0006120600000000, 0.0025647000000000, 0.0000755000000000 ] - [ -0.0016084800000000, -0.0005904700000000, 0.0000187000000000 ] - [ -0.0015384500000000, -0.0000668700000000, 0.0000964800000000 ] - [ 0.0030474700000000, -0.0032053800000000, -0.0010782200000000 ] - [ 0.0005561900000000, -0.0027307800000000, 0.0001984600000000 ] - [ -0.0062933400000000, -0.0050583800000000, -0.0060411500000000 ] - [ 0.0018873000000000, -0.0014801900000000, -0.0003147200000000 ] - [ 0.0004354100000000, -0.0031486400000000, 0.0013591700000000 ] - [ 0.0017672600000000, -0.0021553000000000, -0.0009925300000000 ] - [ 0.0010776200000000, -0.0004122000000000, -0.0000382500000000 ] - [ 0.0013313600000000, -0.0005428300000000, 0.0006592400000000 ] - [ 0.0025349400000000, 0.0025413100000000, -0.0007390800000000 ] - [ 0.0003962400000000, 0.0017134300000000, -0.0012783000000000 ] - [ 0.0006058900000000, -0.0006372400000000, 0.0026300400000000 ] - [ 0.0018390300000000, 0.0000017000000000, 0.0004109600000000 ] - [ 0.0106629100000000, -0.0011672700000000, 0.0030917200000000 ] - [ 0.0010027600000000, 0.0018925900000000, 0.0000928300000000 ] - [ 0.0017801700000000, -0.0007095900000000, -0.0019761700000000 ] - [ 0.0014430900000000, 0.0001811000000000, -0.0006650400000000 ] - [ -0.0009625100000000, 0.0489384700000000, -0.0540128000000000 ] - [ -0.0018634900000000, 0.0002921300000000, -0.0005226100000000 ] - [ -0.0011052800000000, -0.0036587600000000, 0.0003360000000000 ] - [ -0.0012732700000000, -0.0024927900000000, 0.0002519200000000 ] - [ -0.0026167000000000, 0.0036843000000000, 0.0007350700000000 ] - [ -0.0026353400000000, 0.0004776600000000, 0.0002829500000000 ] - [ -0.0010131400000000, -0.0032055300000000, 0.0003399800000000 ] - [ -0.0009730700000000, -0.0023893800000000, 0.0003590700000000 ] - [ -0.0013415000000000, -0.0028187900000000, 0.0039898300000000 ] - [ 0.0002527700000000, 0.0009358400000000, 0.0043435100000000 ] - [ 0.0054348000000000, -0.0041850500000000, -0.0007388900000000 ] - [ -0.0016956000000000, 0.0017636900000000, 0.0030818200000000 ] - [ -0.0000170100000000, 0.0005903800000000, 0.0037778900000000 ] - [ -0.0001127800000000, 0.0007484000000000, 0.0045802900000000 ] - [ -0.0004550500000000, 0.0018779700000000, 0.0070419400000000 ] - [ -0.0003255500000000, 0.0022667000000000, 0.0045553300000000 ] - [ 0.0047467200000000, 0.0053177800000000, -0.0050650300000000 ] - [ -0.0040184900000000, 0.0064121400000000, -0.0038915500000000 ] - [ 0.0000835000000000, -0.0004501500000000, -0.0045235200000000 ] - [ 0.0005295400000000, 0.0002129400000000, -0.0043775600000000 ] - [ -0.0005094100000000, 0.0033735500000000, -0.0028775100000000 ] - [ 0.0002863400000000, 0.0034385500000000, -0.0046373900000000 ] - [ 0.0001597800000000, 0.0005674300000000, -0.0042226200000000 ] - [ 0.0003229000000000, 0.0005432300000000, -0.0039900400000000 ] - [ -0.0012668300000000, -0.0003086700000000, -0.0027696100000000 ] - [ 0.0037956700000000, 0.0002052400000000, 0.0001588000000000 ] - [ 0.0002099300000000, -0.0029919800000000, -0.0044401700000000 ] - [ -0.0001619300000000, -0.0034239800000000, -0.0045813800000000 ] - [ -0.0008062600000000, 0.0009839100000000, -0.0072987700000000 ] - [ 0.0009255400000000, -0.0006566700000000, -0.0046159400000000 ] - [ 0.0002645500000000, -0.0035650300000000, -0.0041415000000000 ] - [ -0.0001289600000000, -0.0028062400000000, -0.0041851900000000 ] - [ 0.0013584000000000, 0.0105606300000000, 0.0084092700000000 ] - [ -0.0002813100000000, -0.0008161000000000, 0.0042718500000000 ] - [ 0.0009686500000000, -0.0060454300000000, 0.0047774300000000 ] - [ -0.0005910400000000, -0.0027379900000000, 0.0044353200000000 ] - [ -0.0019284200000000, 0.0002185400000000, 0.0063815400000000 ] - [ 0.0012159400000000, -0.0015450500000000, 0.0046457300000000 ] - [ 0.0000417800000000, -0.0025782200000000, 0.0040866500000000 ] - [ -0.0004065900000000, -0.0024545700000000, 0.0039127300000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0837725900000000, 0.1671000000000000, -0.1390983700000000 ] - [ 0.0001878900000000, 0.0032640500000000, -0.0015887700000000 ] - [ 0.0000249400000000, -0.0012386400000000, -0.0008361400000000 ] - [ 0.0000410400000000, 0.0002077300000000, -0.0008165500000000 ] - [ 0.0003748300000000, 0.0036612800000000, -0.0013640500000000 ] - [ 0.0006091400000000, 0.0029031400000000, -0.0012533400000000 ] - [ 0.0000050200000000, -0.0002076600000000, -0.0003739600000000 ] - [ 0.0002145500000000, 0.0003194300000000, -0.0007041600000000 ] - [ 0.0021959900000000, -0.0004719900000000, 0.0007083600000000 ] - [ -0.0012877700000000, 0.0008983600000000, 0.0013189500000000 ] - [ -0.0012786500000000, -0.0004589300000000, -0.0021234900000000 ] - [ 0.0005609600000000, 0.0009019800000000, 0.0004737100000000 ] - [ -0.0002538600000000, 0.0013220000000000, 0.0015605600000000 ] - [ -0.0009041800000000, 0.0006733800000000, -0.0004197800000000 ] - [ -0.0007456500000000, 0.0013286300000000, 0.0019268500000000 ] - [ 0.0002883000000000, 0.0006720000000000, 0.0021627800000000 ] - [ 0.0011574800000000, -0.0017582900000000, 0.0002731700000000 ] - [ -0.0020856400000000, -0.0025356200000000, 0.0005505500000000 ] - [ -0.0043076200000000, -0.0050833400000000, 0.0023076600000000 ] - [ 0.0007943100000000, -0.0023325700000000, 0.0013980400000000 ] - [ 0.0013693200000000, -0.0034600000000000, 0.0048059300000000 ] - [ -0.0004039700000000, -0.0014712700000000, 0.0010350200000000 ] - [ -0.0003380100000000, -0.0016439800000000, 0.0003607200000000 ] - [ -0.0002446600000000, -0.0016162800000000, 0.0011501100000000 ] - [ -0.0032108600000000, 0.0061939600000000, 0.0043782900000000 ] - [ -0.0001559900000000, 0.0001521100000000, -0.0001906900000000 ] - [ 0.0004743700000000, -0.0034868100000000, -0.0017088600000000 ] - [ 0.0003900800000000, -0.0026025100000000, -0.0013095500000000 ] - [ 0.0026409700000000, 0.0061760200000000, -0.0051910700000000 ] - [ 0.0002471100000000, 0.0001530500000000, -0.0012431300000000 ] - [ 0.0006313400000000, -0.0034889200000000, -0.0013170900000000 ] - [ 0.0004288000000000, -0.0026030000000000, -0.0013620400000000 ] - [ 0.0012809800000000, -0.0043740800000000, -0.0022536500000000 ] - [ -0.0003241000000000, -0.0008217400000000, -0.0025866700000000 ] - [ -0.0100706100000000, -0.0203992800000000, 0.0072529900000000 ] - [ 0.0002577700000000, 0.0004166800000000, -0.0019888600000000 ] - [ -0.0003535700000000, -0.0017052200000000, -0.0016182600000000 ] - [ 0.0002755100000000, -0.0009991200000000, -0.0026148400000000 ] - [ -0.0002401800000000, 0.0008357300000000, -0.0027959100000000 ] - [ 0.0001620600000000, 0.0008147000000000, -0.0024893100000000 ] - [ -0.0026092800000000, -0.0169310300000000, 0.0168076800000000 ] - [ 0.0003733000000000, 0.0006445600000000, -0.0025692100000000 ] - [ -0.0001232700000000, -0.0034310100000000, -0.0034038900000000 ] - [ -0.0001520400000000, -0.0012646000000000, -0.0027218100000000 ] - [ 0.0020323400000000, 0.0019881400000000, -0.0040521300000000 ] - [ -0.0004361800000000, 0.0006067400000000, -0.0024763300000000 ] - [ -0.0002236700000000, -0.0020677500000000, -0.0012909900000000 ] - [ 0.0003246300000000, -0.0008980400000000, -0.0021008400000000 ] - [ -0.0123535500000000, -0.0008711200000000, 0.0037356900000000 ] - [ 0.0029215500000000, 0.0016458100000000, 0.0025839600000000 ] - [ 0.0006780800000000, -0.0021904000000000, 0.0024385500000000 ] - [ -0.0005649100000000, -0.0014986100000000, 0.0023312400000000 ] - [ -0.0004001000000000, 0.0011276800000000, 0.0025736000000000 ] - [ 0.0003572000000000, 0.0009688500000000, 0.0029355600000000 ] - [ -0.0001852900000000, -0.0016780800000000, 0.0027268300000000 ] - [ -0.0000107100000000, -0.0011816200000000, 0.0023527400000000 ] - [ -0.0003854700000000, 0.0026128500000000, 0.0027743800000000 ] - [ -0.0017640200000000, 0.0025546000000000, 0.0007623200000000 ] - [ -0.0003006500000000, -0.0017147300000000, 0.0028901500000000 ] - [ 0.0003895900000000, -0.0013202700000000, 0.0027718800000000 ] - [ 0.0052625900000000, 0.0030030700000000, 0.0109514900000000 ] - [ -0.0008633700000000, 0.0014357000000000, 0.0030298300000000 ] - [ -0.0002730600000000, -0.0018354400000000, 0.0020127400000000 ] - [ -0.0001100300000000, -0.0009951600000000, 0.0023522600000000 ] - [ -0.0580123700000000, -0.0787685100000000, 0.0482858000000000 ] - [ -0.0023157100000000, -0.0007253700000000, -0.0006964800000000 ] - [ -0.0013394600000000, 0.0043530600000000, 0.0004293000000000 ] - [ -0.0009961000000000, 0.0024602300000000, 0.0003728000000000 ] - [ -0.0006894300000000, 0.0016351200000000, 0.0014663200000000 ] - [ -0.0021467300000000, -0.0001679700000000, 0.0002707600000000 ] - [ -0.0011471800000000, 0.0029934600000000, 0.0003321500000000 ] - [ -0.0012232800000000, 0.0024704400000000, 0.0002502000000000 ] - [ -0.0002741400000000, 0.0008020500000000, 0.0007429600000000 ] - [ 0.0021998300000000, 0.0003291400000000, -0.0005404200000000 ] - [ 0.0091228200000000, 0.0026238100000000, 0.0057091300000000 ] - [ 0.0008634000000000, -0.0009311300000000, -0.0000339500000000 ] - [ 0.0023355300000000, 0.0007538300000000, -0.0017100400000000 ] - [ 0.0009929600000000, -0.0002448200000000, 0.0006359500000000 ] - [ 0.0016777800000000, -0.0020031000000000, -0.0003090100000000 ] - [ 0.0014283800000000, -0.0018665400000000, -0.0010109200000000 ] - [ 0.0002330700000000, -0.0001342200000000, 0.0003908100000000 ] - [ 0.0023473700000000, 0.0007002400000000, 0.0009242700000000 ] - [ 0.0021608400000000, 0.0030394600000000, -0.0029800400000000 ] - [ 0.0009188300000000, 0.0024007100000000, -0.0007630700000000 ] - [ -0.0078675800000000, 0.0036364700000000, -0.0034153800000000 ] - [ 0.0017534700000000, 0.0005164000000000, -0.0004414200000000 ] - [ 0.0009852200000000, 0.0031114400000000, 0.0016405700000000 ] - [ 0.0013160100000000, 0.0022218600000000, 0.0003226600000000 ] - [ -0.0017397600000000, -0.0515679500000000, 0.0532906000000000 ] - [ -0.0008954700000000, -0.0026934500000000, 0.0008732800000000 ] - [ -0.0016527800000000, 0.0012638100000000, 0.0000146100000000 ] - [ -0.0014858000000000, 0.0000930000000000, 0.0000949400000000 ] - [ -0.0001720600000000, -0.0060315900000000, -0.0003746400000000 ] - [ -0.0001216100000000, -0.0028811600000000, 0.0000595000000000 ] - [ -0.0017427400000000, 0.0008044300000000, 0.0000070400000000 ] - [ -0.0017887600000000, -0.0000101100000000, -0.0000131100000000 ] - [ 0.0010046900000000, 0.0062042900000000, 0.0045860800000000 ] - [ -0.0005866900000000, 0.0024574900000000, 0.0042291000000000 ] - [ -0.0057438300000000, 0.0074347600000000, 0.0093042000000000 ] - [ 0.0013573500000000, 0.0016193700000000, 0.0054892700000000 ] - [ -0.0003125600000000, 0.0027962200000000, 0.0047873300000000 ] - [ -0.0002242400000000, 0.0026437200000000, 0.0039886600000000 ] - [ 0.0001272600000000, 0.0014957300000000, 0.0015168800000000 ] - [ -0.0000123200000000, 0.0011183500000000, 0.0040137600000000 ] - [ -0.0044450500000000, -0.0019000500000000, -0.0035022800000000 ] - [ 0.0044061700000000, -0.0029808300000000, -0.0046866000000000 ] - [ 0.0002518000000000, 0.0038404800000000, -0.0040482200000000 ] - [ -0.0001986800000000, 0.0031792600000000, -0.0041927900000000 ] - [ 0.0008408500000000, 0.0000187100000000, -0.0057098800000000 ] - [ 0.0000513600000000, -0.0000363700000000, -0.0039371400000000 ] - [ 0.0001739100000000, 0.0028220200000000, -0.0043485300000000 ] - [ 0.0000116100000000, 0.0028457400000000, -0.0045839900000000 ] - [ 0.0015925200000000, -0.0030844700000000, -0.0058016200000000 ] - [ -0.0034671600000000, -0.0036345200000000, -0.0087275900000000 ] - [ 0.0001247100000000, -0.0003957400000000, -0.0041327300000000 ] - [ 0.0004935600000000, 0.0000320000000000, -0.0039916800000000 ] - [ 0.0011342600000000, -0.0043980700000000, -0.0012705900000000 ] - [ -0.0005799600000000, -0.0027456300000000, -0.0039516300000000 ] - [ 0.0000695500000000, 0.0001807700000000, -0.0044278100000000 ] - [ 0.0004633500000000, -0.0005811300000000, -0.0043863800000000 ] - [ -0.0016495900000000, -0.0133392300000000, 0.0006426800000000 ] - [ -0.0000554000000000, -0.0025696800000000, 0.0042992800000000 ] - [ -0.0013047000000000, 0.0026711400000000, 0.0037904000000000 ] - [ 0.0002551100000000, -0.0006523200000000, 0.0041351800000000 ] - [ 0.0016009200000000, -0.0035849600000000, 0.0021888900000000 ] - [ -0.0015623300000000, -0.0018358500000000, 0.0039211200000000 ] - [ -0.0003770100000000, -0.0008138400000000, 0.0044899400000000 ] - [ 0.0000723200000000, -0.0009355300000000, 0.0046606300000000 ]- atom: 1 displacement: [ -0.0038741337366519, 0.0000000000000000, 0.0092190611122031 ] forces: - [ 0.1289370200000000, 0.1599368600000000, -0.3265300400000000 ] - [ -0.0008780300000000, 0.0018952300000000, -0.0016245300000000 ] - [ 0.0006092600000000, 0.0011438600000000, -0.0018083700000000 ] - [ 0.0000810400000000, 0.0011317600000000, -0.0010867200000000 ] - [ -0.0049307700000000, 0.0017918600000000, 0.0122991000000000 ] - [ 0.0012945100000000, 0.0017559600000000, -0.0000358600000000 ] - [ -0.0000522600000000, 0.0007102900000000, -0.0002623600000000 ] - [ 0.0003796600000000, 0.0010961800000000, -0.0008356900000000 ] - [ 0.0022032100000000, -0.0010981400000000, -0.0013412800000000 ] - [ -0.0012544300000000, 0.0005870300000000, 0.0009036900000000 ] - [ 0.0002240700000000, 0.0001724000000000, -0.0021700300000000 ] - [ -0.0010696400000000, 0.0020780200000000, 0.0009833300000000 ] - [ -0.0013723500000000, 0.0024259100000000, 0.0026471500000000 ] - [ 0.0004229600000000, 0.0022409200000000, 0.0018575300000000 ] - [ -0.0008225900000000, 0.0018930300000000, 0.0028718200000000 ] - [ 0.0003825400000000, 0.0003208800000000, 0.0018370200000000 ] - [ -0.0007153200000000, -0.0001636200000000, -0.0000421000000000 ] - [ 0.0002870600000000, -0.0016821800000000, -0.0008179700000000 ] - [ -0.0023133500000000, -0.0041418600000000, 0.0023762200000000 ] - [ 0.0003235700000000, -0.0013418300000000, 0.0001429100000000 ] - [ 0.0003428800000000, -0.0042603400000000, 0.0053070500000000 ] - [ -0.0005966400000000, -0.0014686900000000, 0.0020141100000000 ] - [ 0.0001547300000000, -0.0008330000000000, 0.0008049000000000 ] - [ -0.0005207500000000, -0.0015202400000000, 0.0018561800000000 ] - [ -0.0180078100000000, -0.0063468700000000, 0.0317538200000000 ] - [ 0.0004026200000000, -0.0016035300000000, -0.0011235600000000 ] - [ 0.0001825000000000, -0.0018185000000000, -0.0011294500000000 ] - [ 0.0003111900000000, -0.0017834500000000, -0.0011205900000000 ] - [ -0.0103358300000000, 0.0049051500000000, 0.0343338800000000 ] - [ 0.0003759000000000, -0.0004791100000000, -0.0011330900000000 ] - [ 0.0004670400000000, -0.0021215400000000, -0.0010071500000000 ] - [ 0.0003311600000000, -0.0017192600000000, -0.0011120500000000 ] - [ -0.0003225900000000, 0.0017477600000000, -0.0042952900000000 ] - [ -0.0002001100000000, 0.0000640500000000, -0.0028047200000000 ] - [ -0.0027186400000000, -0.0126025900000000, -0.0048763800000000 ] - [ -0.0013816600000000, 0.0005812400000000, -0.0029359000000000 ] - [ -0.0004598000000000, -0.0012208900000000, -0.0012033000000000 ] - [ 0.0005909300000000, -0.0004189700000000, -0.0019684400000000 ] - [ -0.0009493100000000, 0.0029775300000000, 0.0006958900000000 ] - [ 0.0008222800000000, 0.0003372600000000, -0.0021961800000000 ] - [ 0.0007623300000000, -0.0181502100000000, 0.0074676000000000 ] - [ -0.0005073300000000, 0.0000176100000000, -0.0031178600000000 ] - [ 0.0008785500000000, 0.0007745700000000, -0.0028078400000000 ] - [ -0.0003439000000000, -0.0004569900000000, -0.0025832100000000 ] - [ -0.0018249100000000, 0.0028624900000000, 0.0001202600000000 ] - [ 0.0013423900000000, 0.0005593700000000, -0.0017522000000000 ] - [ -0.0003412000000000, -0.0012988700000000, -0.0017506800000000 ] - [ 0.0003742000000000, -0.0002465000000000, -0.0023703600000000 ] - [ -0.0075983300000000, -0.0069442000000000, -0.0013309200000000 ] - [ -0.0021863400000000, 0.0014610600000000, 0.0001838900000000 ] - [ -0.0003516700000000, -0.0004319300000000, 0.0017403200000000 ] - [ -0.0004333100000000, -0.0005189800000000, 0.0020202400000000 ] - [ 0.0011122600000000, 0.0017711900000000, 0.0057503500000000 ] - [ 0.0006363500000000, -0.0000616700000000, 0.0041508000000000 ] - [ -0.0001468100000000, -0.0009685500000000, 0.0030677200000000 ] - [ 0.0000676800000000, -0.0002527000000000, 0.0028079700000000 ] - [ -0.0033144400000000, 0.0025372100000000, 0.0034173700000000 ] - [ 0.0031147500000000, 0.0012679300000000, 0.0037114400000000 ] - [ -0.0005087900000000, -0.0006614800000000, 0.0028963200000000 ] - [ 0.0003617200000000, -0.0003204800000000, 0.0024890400000000 ] - [ 0.0082044900000000, -0.0051424000000000, 0.0091005900000000 ] - [ -0.0019926100000000, -0.0000467300000000, 0.0030526900000000 ] - [ 0.0004068900000000, -0.0003691500000000, 0.0021911900000000 ] - [ -0.0003530900000000, -0.0000941800000000, 0.0024713500000000 ] - [ -0.0860010900000000, -0.0688084800000000, 0.0916706400000000 ] - [ -0.0000521500000000, 0.0014250900000000, 0.0011558100000000 ] - [ -0.0011654500000000, 0.0009497100000000, 0.0002605000000000 ] - [ -0.0010809400000000, 0.0014760000000000, 0.0003187400000000 ] - [ -0.0005266400000000, -0.0033683300000000, -0.0131543600000000 ] - [ -0.0022753300000000, 0.0005528200000000, -0.0003040800000000 ] - [ -0.0012502100000000, 0.0022106200000000, 0.0000036500000000 ] - [ -0.0015171200000000, 0.0015855700000000, 0.0001120400000000 ] - [ 0.0012769000000000, -0.0007836100000000, 0.0031287000000000 ] - [ 0.0016281400000000, -0.0008620400000000, 0.0008076400000000 ] - [ 0.0034712000000000, 0.0028753200000000, 0.0030631000000000 ] - [ 0.0017715700000000, -0.0026441800000000, 0.0005696900000000 ] - [ 0.0025765700000000, 0.0000126100000000, -0.0029608100000000 ] - [ 0.0013285200000000, -0.0012122800000000, -0.0013061200000000 ] - [ 0.0007055100000000, -0.0030987200000000, -0.0012874600000000 ] - [ 0.0011094900000000, -0.0010572900000000, -0.0011533600000000 ] - [ 0.0026644700000000, -0.0009188800000000, 0.0000354700000000 ] - [ 0.0001190200000000, -0.0005401800000000, 0.0006388400000000 ] - [ 0.0023060000000000, 0.0018765000000000, -0.0022530600000000 ] - [ 0.0006374300000000, 0.0017287600000000, 0.0004072600000000 ] - [ -0.0045737200000000, 0.0065334600000000, -0.0015730700000000 ] - [ 0.0020915100000000, 0.0018058600000000, -0.0007787800000000 ] - [ 0.0001309600000000, 0.0018338900000000, 0.0008059500000000 ] - [ 0.0019751000000000, 0.0010990300000000, -0.0006760600000000 ] - [ -0.0135705200000000, -0.0470135000000000, 0.1425908000000000 ] - [ -0.0003621500000000, -0.0018685000000000, 0.0009261400000000 ] - [ -0.0017501300000000, -0.0011615200000000, 0.0006853700000000 ] - [ -0.0012765700000000, -0.0008561000000000, 0.0002976500000000 ] - [ 0.0070409200000000, -0.0114681300000000, -0.0093839100000000 ] - [ -0.0029355400000000, -0.0007580300000000, -0.0009826400000000 ] - [ -0.0013215100000000, -0.0002938400000000, -0.0003725800000000 ] - [ -0.0016223100000000, -0.0008811400000000, -0.0000185900000000 ] - [ 0.0004145100000000, 0.0048634900000000, 0.0055460500000000 ] - [ -0.0002462400000000, 0.0020516900000000, 0.0046547300000000 ] - [ -0.0004396200000000, -0.0068068200000000, 0.0085611300000000 ] - [ 0.0013386500000000, 0.0019601500000000, 0.0052567700000000 ] - [ 0.0000055000000000, 0.0009350600000000, 0.0035584400000000 ] - [ -0.0004615500000000, 0.0019001100000000, 0.0037481900000000 ] - [ 0.0003570400000000, 0.0047154800000000, 0.0008570100000000 ] - [ -0.0006169500000000, 0.0013794100000000, 0.0039179800000000 ] - [ 0.0020282900000000, -0.0012402200000000, 0.0001586100000000 ] - [ 0.0042848500000000, 0.0036203400000000, 0.0002722300000000 ] - [ 0.0002011500000000, 0.0024835500000000, -0.0038506600000000 ] - [ 0.0001063100000000, 0.0018505800000000, -0.0039961600000000 ] - [ 0.0004799500000000, 0.0016335800000000, -0.0073851500000000 ] - [ -0.0004790000000000, 0.0003718800000000, -0.0072335800000000 ] - [ 0.0001842400000000, 0.0019868900000000, -0.0045649400000000 ] - [ 0.0001235600000000, 0.0021721800000000, -0.0046208600000000 ] - [ 0.0035069200000000, -0.0009772700000000, -0.0056690700000000 ] - [ -0.0056840700000000, 0.0016134000000000, -0.0045297400000000 ] - [ 0.0003672600000000, -0.0016340100000000, -0.0043985200000000 ] - [ -0.0000667800000000, -0.0016464500000000, -0.0040330100000000 ] - [ -0.0032847000000000, -0.0050780600000000, -0.0042698700000000 ] - [ 0.0027590500000000, -0.0030854800000000, -0.0055097500000000 ] - [ -0.0001407500000000, -0.0006344000000000, -0.0042570600000000 ] - [ 0.0004840900000000, -0.0012212400000000, -0.0044754100000000 ] - [ -0.0024121200000000, -0.0002075100000000, 0.0150250900000000 ] - [ 0.0004151100000000, -0.0019597900000000, 0.0047224700000000 ] - [ -0.0010726200000000, 0.0002102200000000, 0.0044160800000000 ] - [ 0.0002584900000000, -0.0015024900000000, 0.0042396600000000 ] - [ 0.0026739200000000, 0.0001083500000000, 0.0006296000000000 ] - [ -0.0021420900000000, -0.0011658300000000, 0.0034977500000000 ] - [ 0.0001757200000000, -0.0021029200000000, 0.0039036400000000 ] - [ -0.0002532000000000, -0.0014193200000000, 0.0044056100000000 ]- atom: 1 displacement: [ 0.0038741337366519, 0.0000000000000000, -0.0092190611122031 ] forces: - [ -0.1237439100000000, -0.1565936500000000, 0.3302950100000000 ] - [ 0.0014439400000000, 0.0009593600000000, -0.0004537300000000 ] - [ -0.0000491700000000, 0.0017199700000000, -0.0002728600000000 ] - [ 0.0004822600000000, 0.0017311700000000, -0.0009960100000000 ] - [ 0.0055096500000000, 0.0010864000000000, -0.0143968600000000 ] - [ -0.0007339500000000, 0.0011063500000000, -0.0020497500000000 ] - [ 0.0006135600000000, 0.0021504200000000, -0.0018227100000000 ] - [ 0.0001814300000000, 0.0017659800000000, -0.0012458700000000 ] - [ -0.0027739500000000, 0.0039607000000000, 0.0034290600000000 ] - [ 0.0006927600000000, 0.0022756400000000, 0.0011803400000000 ] - [ -0.0007850200000000, 0.0026917200000000, 0.0042675600000000 ] - [ 0.0005116400000000, 0.0007805700000000, 0.0011062800000000 ] - [ 0.0008091700000000, 0.0004378000000000, -0.0005641200000000 ] - [ -0.0009856800000000, 0.0006179800000000, 0.0002224800000000 ] - [ 0.0002606100000000, 0.0009586300000000, -0.0008013700000000 ] - [ -0.0009429100000000, 0.0025399300000000, 0.0002366400000000 ] - [ 0.0001531700000000, -0.0026964400000000, 0.0021173600000000 ] - [ -0.0008527100000000, -0.0011807800000000, 0.0029028200000000 ] - [ 0.0017705800000000, 0.0013083600000000, -0.0003022400000000 ] - [ -0.0008855700000000, -0.0015138600000000, 0.0019425100000000 ] - [ -0.0009122000000000, 0.0013903700000000, -0.0032306000000000 ] - [ 0.0000399000000000, -0.0013860100000000, 0.0000679800000000 ] - [ -0.0007185300000000, -0.0020332400000000, 0.0012853200000000 ] - [ -0.0000345700000000, -0.0013445800000000, 0.0002289600000000 ] - [ 0.0183466900000000, 0.0033301600000000, -0.0333153300000000 ] - [ 0.0001552700000000, -0.0012574800000000, -0.0009621600000000 ] - [ 0.0003819500000000, -0.0010400600000000, -0.0009534200000000 ] - [ 0.0002514400000000, -0.0010752400000000, -0.0009606600000000 ] - [ 0.0111278400000000, -0.0078251700000000, -0.0369908500000000 ] - [ 0.0001904200000000, -0.0023828700000000, -0.0009450000000000 ] - [ 0.0000936100000000, -0.0007357900000000, -0.0010723800000000 ] - [ 0.0002278800000000, -0.0011387600000000, -0.0009702800000000 ] - [ 0.0004848300000000, -0.0015683400000000, -0.0006037100000000 ] - [ 0.0003630300000000, 0.0001139000000000, -0.0020930200000000 ] - [ 0.0029240500000000, 0.0128295400000000, -0.0001079700000000 ] - [ 0.0015389600000000, -0.0004007100000000, -0.0019683300000000 ] - [ 0.0006179800000000, 0.0014090300000000, -0.0037001100000000 ] - [ -0.0004292200000000, 0.0005989800000000, -0.0029307100000000 ] - [ 0.0011088200000000, -0.0028290700000000, -0.0056105900000000 ] - [ -0.0006583400000000, -0.0001612300000000, -0.0027019100000000 ] - [ -0.0006183900000000, 0.0181641200000000, -0.0123934800000000 ] - [ 0.0006759600000000, -0.0001954200000000, -0.0017775400000000 ] - [ -0.0007245700000000, -0.0009554600000000, -0.0020887300000000 ] - [ 0.0005042700000000, 0.0002779400000000, -0.0023157700000000 ] - [ 0.0019919800000000, -0.0030233300000000, -0.0050270800000000 ] - [ -0.0011857500000000, -0.0007405600000000, -0.0031481900000000 ] - [ 0.0005062500000000, 0.0011207000000000, -0.0031572500000000 ] - [ -0.0002166700000000, 0.0000670700000000, -0.0025328800000000 ] - [ 0.0074946800000000, 0.0067818200000000, 0.0061770700000000 ] - [ 0.0019952500000000, -0.0016308900000000, 0.0047239900000000 ] - [ 0.0001861200000000, 0.0002584000000000, 0.0031570500000000 ] - [ 0.0002734000000000, 0.0003405500000000, 0.0028810500000000 ] - [ -0.0012936900000000, -0.0019712600000000, -0.0008738800000000 ] - [ -0.0007936000000000, -0.0001172900000000, 0.0007462600000000 ] - [ -0.0000195500000000, 0.0007921100000000, 0.0018299800000000 ] - [ -0.0002241100000000, 0.0000716700000000, 0.0020936600000000 ] - [ 0.0031366500000000, -0.0023409500000000, 0.0014728700000000 ] - [ -0.0032943000000000, -0.0010989000000000, 0.0011597900000000 ] - [ 0.0003455500000000, 0.0008437900000000, 0.0019977100000000 ] - [ -0.0005237900000000, 0.0005048800000000, 0.0024100100000000 ] - [ -0.0084266100000000, 0.0053518500000000, -0.0041800800000000 ] - [ 0.0018376900000000, 0.0002289400000000, 0.0018547500000000 ] - [ -0.0005658900000000, 0.0005528100000000, 0.0027128500000000 ] - [ 0.0001953300000000, 0.0002749200000000, 0.0024295800000000 ] - [ 0.0790408100000000, 0.0668006400000000, -0.0884016300000000 ] - [ -0.0026948800000000, 0.0009852800000000, -0.0007976100000000 ] - [ -0.0015886100000000, 0.0014548500000000, 0.0000892100000000 ] - [ -0.0016753900000000, 0.0009271000000000, 0.0000302700000000 ] - [ -0.0022149300000000, 0.0057925200000000, 0.0135322200000000 ] - [ -0.0004831500000000, 0.0018491900000000, 0.0006525200000000 ] - [ -0.0015023400000000, 0.0001893500000000, 0.0003469800000000 ] - [ -0.0012397000000000, 0.0008196900000000, 0.0002376600000000 ] - [ 0.0014770200000000, -0.0016224100000000, -0.0034813900000000 ] - [ 0.0011268700000000, -0.0015427700000000, -0.0011623200000000 ] - [ -0.0007317500000000, -0.0053213400000000, -0.0034605500000000 ] - [ 0.0009816100000000, 0.0002263100000000, -0.0009246800000000 ] - [ 0.0001855900000000, -0.0024186200000000, 0.0026106200000000 ] - [ 0.0014215800000000, -0.0011935200000000, 0.0009612900000000 ] - [ 0.0020568200000000, 0.0007108500000000, 0.0009453300000000 ] - [ 0.0016403700000000, -0.0013437300000000, 0.0008089500000000 ] - [ 0.0000886300000000, 0.0033155700000000, -0.0003826500000000 ] - [ 0.0026379900000000, 0.0029582300000000, -0.0009908300000000 ] - [ 0.0004420300000000, 0.0005277100000000, 0.0019270100000000 ] - [ 0.0021189400000000, 0.0006762200000000, -0.0007552300000000 ] - [ 0.0073343100000000, -0.0041049500000000, 0.0012352400000000 ] - [ 0.0006587800000000, 0.0005968900000000, 0.0004269800000000 ] - [ 0.0026284500000000, 0.0005706000000000, -0.0011674800000000 ] - [ 0.0007778800000000, 0.0013084600000000, 0.0003220200000000 ] - [ 0.0103738400000000, 0.0482602100000000, -0.1507826100000000 ] - [ -0.0023976300000000, -0.0005324800000000, -0.0005833200000000 ] - [ -0.0010031000000000, -0.0012445300000000, -0.0003372600000000 ] - [ -0.0014781500000000, -0.0015496400000000, 0.0000503800000000 ] - [ -0.0097897200000000, 0.0090205500000000, 0.0097379600000000 ] - [ 0.0001933800000000, -0.0016516300000000, 0.0013387300000000 ] - [ -0.0014317200000000, -0.0021137200000000, 0.0007248800000000 ] - [ -0.0011311200000000, -0.0015238000000000, 0.0003700100000000 ] - [ -0.0007461600000000, -0.0014738900000000, 0.0030235500000000 ] - [ -0.0000845200000000, 0.0013388200000000, 0.0039162200000000 ] - [ 0.0001408400000000, 0.0101816400000000, -0.0000753600000000 ] - [ -0.0016791600000000, 0.0014264500000000, 0.0033051100000000 ] - [ -0.0003379500000000, 0.0024530800000000, 0.0050165100000000 ] - [ 0.0001321700000000, 0.0014916400000000, 0.0048233400000000 ] - [ -0.0006951800000000, -0.0013023300000000, 0.0077264900000000 ] - [ 0.0002909800000000, 0.0020142400000000, 0.0046588300000000 ] - [ -0.0017244100000000, 0.0046453400000000, -0.0087207500000000 ] - [ -0.0039369400000000, -0.0002174200000000, -0.0089176400000000 ] - [ 0.0001282100000000, 0.0009035000000000, -0.0047245700000000 ] - [ 0.0002241100000000, 0.0015396000000000, -0.0045770300000000 ] - [ -0.0001367900000000, 0.0017473800000000, -0.0011850300000000 ] - [ 0.0007956100000000, 0.0030124600000000, -0.0013366700000000 ] - [ 0.0001469200000000, 0.0014073000000000, -0.0040055900000000 ] - [ 0.0002074300000000, 0.0012173200000000, -0.0039488300000000 ] - [ -0.0031693600000000, -0.0024017700000000, -0.0028813600000000 ] - [ 0.0059949900000000, -0.0050205300000000, -0.0039890500000000 ] - [ -0.0000373600000000, -0.0017595700000000, -0.0041715400000000 ] - [ 0.0003969300000000, -0.0017459500000000, -0.0045394800000000 ] - [ 0.0036414400000000, 0.0016928300000000, -0.0043084400000000 ] - [ -0.0024517800000000, -0.0002950900000000, -0.0030678600000000 ] - [ 0.0004723100000000, -0.0027583400000000, -0.0043132100000000 ] - [ -0.0001538400000000, -0.0021722900000000, -0.0040983400000000 ] - [ 0.0021050600000000, -0.0029680900000000, -0.0063394700000000 ] - [ -0.0007431300000000, -0.0014311200000000, 0.0038505800000000 ] - [ 0.0007488000000000, -0.0036193500000000, 0.0041553200000000 ] - [ -0.0005917000000000, -0.0018910600000000, 0.0043345900000000 ] - [ -0.0030157900000000, -0.0035231800000000, 0.0079494800000000 ] - [ 0.0018101000000000, -0.0022246700000000, 0.0050740100000000 ] - [ -0.0005082000000000, -0.0012807100000000, 0.0046675500000000 ] - [ -0.0000783000000000, -0.0019705200000000, 0.0041664000000000 ]- atom: 33 displacement: [ 0.0099999665458466, 0.0000000000000000, -0.0000258666184075 ] forces: - [ -0.0005649600000000, 0.0002272900000000, -0.0018289700000000 ] - [ 0.0009581200000000, 0.0018349000000000, -0.0010605600000000 ] - [ -0.0066399500000000, 0.0115004400000000, -0.0069701500000000 ] - [ 0.0032548800000000, 0.0012592300000000, -0.0013734500000000 ] - [ 0.0000069100000000, 0.0018679900000000, -0.0017438700000000 ] - [ 0.0004705500000000, 0.0012351300000000, -0.0004071900000000 ] - [ 0.0003363000000000, 0.0017514900000000, -0.0021533600000000 ] - [ 0.0005332400000000, 0.0013521400000000, -0.0001305100000000 ] - [ -0.0009632500000000, 0.0067555200000000, 0.0097492600000000 ] - [ 0.0019339600000000, 0.0006475000000000, -0.0001125400000000 ] - [ -0.0009075800000000, 0.0012432900000000, 0.0013023300000000 ] - [ 0.0000452200000000, 0.0014021400000000, 0.0008795700000000 ] - [ 0.0003804600000000, 0.0011247800000000, -0.0021829300000000 ] - [ 0.0014783800000000, -0.0002539000000000, 0.0052614900000000 ] - [ 0.0000158300000000, 0.0012089200000000, 0.0006994500000000 ] - [ -0.0004037300000000, 0.0018995500000000, 0.0014687900000000 ] - [ 0.0145261500000000, 0.0107367900000000, -0.0008861700000000 ] - [ 0.0060720900000000, -0.0044453300000000, 0.0014414400000000 ] - [ -0.0006159800000000, -0.0021907200000000, 0.0006130600000000 ] - [ 0.0000365800000000, -0.0009457200000000, 0.0007905900000000 ] - [ -0.0015860400000000, -0.0011080600000000, 0.0017926200000000 ] - [ -0.0002510500000000, -0.0018693400000000, 0.0018234500000000 ] - [ -0.0004363500000000, -0.0013277600000000, 0.0009047300000000 ] - [ -0.0002234900000000, -0.0015035200000000, 0.0012207900000000 ] - [ -0.0008554400000000, -0.0016309000000000, -0.0006465200000000 ] - [ 0.0009215400000000, -0.0016661000000000, -0.0012304900000000 ] - [ -0.0065514400000000, -0.0042822900000000, -0.0032554900000000 ] - [ 0.0019456400000000, -0.0011358600000000, -0.0009817100000000 ] - [ 0.0000820300000000, -0.0017359400000000, -0.0015852700000000 ] - [ 0.0004910700000000, -0.0011909900000000, -0.0006321800000000 ] - [ -0.0003646400000000, 0.0005412000000000, -0.0033808500000000 ] - [ 0.0016298500000000, -0.0019457800000000, 0.0008945500000000 ] - [ -0.2055121900000000, 0.0263675000000000, -0.0540218100000000 ] - [ 0.0039041900000000, 0.0002914900000000, -0.0021647600000000 ] - [ -0.0005026900000000, 0.0000739500000000, -0.0024624500000000 ] - [ 0.0004811900000000, 0.0000962500000000, -0.0024700400000000 ] - [ -0.0011857900000000, -0.0002904700000000, -0.0049603500000000 ] - [ 0.0013569600000000, 0.0005539600000000, -0.0006885700000000 ] - [ 0.0000237500000000, 0.0002230900000000, -0.0027171300000000 ] - [ 0.0001662700000000, 0.0001087600000000, -0.0022244600000000 ] - [ -0.0024493700000000, -0.0021108000000000, -0.0048267900000000 ] - [ 0.0019581000000000, 0.0005200600000000, -0.0014340700000000 ] - [ -0.0000943000000000, 0.0013273000000000, -0.0036116400000000 ] - [ 0.0008111400000000, -0.0004923100000000, -0.0020695000000000 ] - [ -0.0024384500000000, 0.0010378100000000, -0.0039260700000000 ] - [ 0.0019575800000000, -0.0009163400000000, -0.0015766200000000 ] - [ -0.0000880500000000, -0.0008461700000000, -0.0027807000000000 ] - [ 0.0008129900000000, 0.0002924100000000, -0.0022052800000000 ] - [ -0.0006480500000000, 0.0003746500000000, 0.0023336000000000 ] - [ 0.0002991200000000, -0.0002630400000000, 0.0024250300000000 ] - [ 0.0302297600000000, -0.0246665100000000, 0.0189051400000000 ] - [ 0.0043229800000000, 0.0012308200000000, 0.0020768800000000 ] - [ -0.0000944800000000, 0.0000795000000000, 0.0022443900000000 ] - [ -0.0000813600000000, -0.0001338700000000, 0.0026973000000000 ] - [ -0.0011869700000000, -0.0005251600000000, 0.0018035100000000 ] - [ 0.0003751600000000, 0.0004885100000000, 0.0041457800000000 ] - [ -0.0004493000000000, 0.0024159100000000, 0.0004275800000000 ] - [ 0.0006753600000000, -0.0013982600000000, 0.0032411000000000 ] - [ -0.0004408600000000, -0.0007734900000000, 0.0013532800000000 ] - [ 0.0006731800000000, 0.0030719900000000, 0.0032352500000000 ] - [ -0.0021239800000000, 0.0012449500000000, 0.0026640400000000 ] - [ 0.0008157000000000, -0.0001636900000000, 0.0025157200000000 ] - [ -0.0021205600000000, -0.0005449000000000, 0.0019975800000000 ] - [ 0.0008130000000000, 0.0002220400000000, 0.0026352100000000 ] - [ -0.0005014900000000, 0.0015100300000000, 0.0000076300000000 ] - [ -0.0018719100000000, 0.0010931400000000, 0.0004509000000000 ] - [ 0.0507963600000000, -0.0222291400000000, 0.0059364500000000 ] - [ -0.0045579900000000, 0.0003212900000000, 0.0001321700000000 ] - [ -0.0014114700000000, 0.0010790900000000, 0.0006378000000000 ] - [ -0.0013536400000000, 0.0011853900000000, -0.0002339800000000 ] - [ -0.0005544100000000, 0.0010193500000000, 0.0020691600000000 ] - [ -0.0020892200000000, 0.0006655400000000, -0.0015691700000000 ] - [ 0.1025089200000000, 0.0037282800000000, 0.0302929800000000 ] - [ -0.0028836400000000, -0.0024979100000000, 0.0010004800000000 ] - [ 0.0020340700000000, -0.0011112800000000, -0.0003027900000000 ] - [ 0.0009813700000000, -0.0012581100000000, 0.0000124400000000 ] - [ 0.0032029300000000, 0.0002596200000000, 0.0015765200000000 ] - [ 0.0009578300000000, -0.0023428900000000, -0.0032120900000000 ] - [ 0.0014316300000000, -0.0012635200000000, 0.0001849700000000 ] - [ 0.0013865600000000, -0.0012428000000000, -0.0005737600000000 ] - [ 0.0022506800000000, -0.0027762500000000, 0.0102100500000000 ] - [ -0.0003639900000000, 0.0038486400000000, -0.0027015700000000 ] - [ 0.0013889600000000, 0.0016378700000000, 0.0000055200000000 ] - [ 0.0008634000000000, 0.0000667600000000, -0.0002364700000000 ] - [ 0.0078532100000000, -0.0025810100000000, -0.0019612900000000 ] - [ -0.0005465500000000, 0.0026088100000000, -0.0001634900000000 ] - [ 0.0024645000000000, 0.0011194900000000, 0.0000954500000000 ] - [ 0.0009032100000000, 0.0013454500000000, -0.0003554500000000 ] - [ -0.0001040900000000, -0.0001857200000000, 0.0010258100000000 ] - [ -0.0020376500000000, -0.0017649600000000, -0.0000851200000000 ] - [ -0.0003269200000000, -0.0019121000000000, 0.0033902400000000 ] - [ -0.0024342500000000, -0.0005946500000000, -0.0000701400000000 ] - [ 0.0000574400000000, -0.0022335700000000, 0.0003762500000000 ] - [ -0.0021908200000000, -0.0003247300000000, -0.0003026800000000 ] - [ -0.0025821400000000, -0.0008143900000000, 0.0017744200000000 ] - [ -0.0025958500000000, -0.0013675400000000, -0.0007653400000000 ] - [ 0.0077295800000000, 0.0022117700000000, 0.0017476600000000 ] - [ -0.0049635900000000, 0.0001082400000000, 0.0018414400000000 ] - [ -0.0001477800000000, 0.0015482500000000, 0.0043658100000000 ] - [ -0.0003119300000000, 0.0017674300000000, 0.0041948500000000 ] - [ 0.0039771500000000, 0.0017151200000000, 0.0048628000000000 ] - [ -0.0015900700000000, 0.0015960600000000, 0.0037455500000000 ] - [ 0.0000802200000000, 0.0018019800000000, 0.0042934300000000 ] - [ -0.0003834600000000, 0.0015867500000000, 0.0042301900000000 ] - [ 0.0003658200000000, -0.0015010100000000, -0.0055101600000000 ] - [ -0.0002960700000000, 0.0032705000000000, -0.0034290000000000 ] - [ 0.0004394000000000, 0.0069226600000000, -0.0047634200000000 ] - [ -0.0006223700000000, 0.0005713800000000, -0.0038959500000000 ] - [ -0.0004632200000000, 0.0013386500000000, -0.0041324900000000 ] - [ 0.0008476700000000, 0.0023708000000000, -0.0048184000000000 ] - [ -0.0001064000000000, 0.0017751700000000, -0.0041341600000000 ] - [ 0.0007035900000000, 0.0014703400000000, -0.0044592700000000 ] - [ -0.0000774700000000, -0.0021062800000000, -0.0042869400000000 ] - [ 0.0002952900000000, -0.0013356800000000, -0.0043069800000000 ] - [ -0.0035063000000000, -0.0003574700000000, -0.0002059000000000 ] - [ 0.0013120400000000, -0.0051502600000000, -0.0052773900000000 ] - [ 0.0001674900000000, -0.0018460700000000, -0.0044175100000000 ] - [ 0.0001472300000000, -0.0017103100000000, -0.0041939200000000 ] - [ 0.0017647000000000, -0.0004912500000000, -0.0075652500000000 ] - [ -0.0010578000000000, -0.0024982700000000, -0.0034296600000000 ] - [ 0.0053071200000000, -0.0015848800000000, 0.0046404100000000 ] - [ -0.0035511900000000, -0.0021875700000000, 0.0047992900000000 ] - [ 0.0005844300000000, -0.0022137800000000, 0.0035143700000000 ] - [ -0.0007757400000000, -0.0014777900000000, 0.0046290900000000 ] - [ -0.0001117900000000, -0.0010194100000000, 0.0052181200000000 ] - [ -0.0009176900000000, -0.0023196000000000, 0.0027876700000000 ] - [ -0.0004343400000000, -0.0020243000000000, 0.0046784700000000 ] - [ -0.0000945600000000, -0.0014714200000000, 0.0037903600000000 ]- atom: 33 displacement: [ -0.0099999665458466, 0.0000000000000000, 0.0000258666184075 ] forces: - [ 0.0011222300000000, 0.0026356900000000, -0.0002547000000000 ] - [ -0.0004022400000000, 0.0010239300000000, -0.0010237600000000 ] - [ 0.0071560000000000, -0.0087354100000000, 0.0049311300000000 ] - [ -0.0027010500000000, 0.0016101300000000, -0.0007112900000000 ] - [ 0.0005513300000000, 0.0009944500000000, -0.0003387800000000 ] - [ 0.0000857700000000, 0.0016254800000000, -0.0016729200000000 ] - [ 0.0002302900000000, 0.0011115100000000, 0.0000537600000000 ] - [ 0.0000260400000000, 0.0015134600000000, -0.0019494500000000 ] - [ 0.0004582600000000, -0.0038762200000000, -0.0076611400000000 ] - [ -0.0024878200000000, 0.0022128500000000, 0.0021872700000000 ] - [ 0.0003546800000000, 0.0016192900000000, 0.0007777100000000 ] - [ -0.0006049800000000, 0.0014606300000000, 0.0012014600000000 ] - [ -0.0009355500000000, 0.0017377900000000, 0.0042721500000000 ] - [ -0.0020329900000000, 0.0031031900000000, -0.0031582400000000 ] - [ -0.0005672800000000, 0.0016500000000000, 0.0013838400000000 ] - [ -0.0001565400000000, 0.0009647400000000, 0.0006134800000000 ] - [ -0.0152534000000000, -0.0137382800000000, 0.0029550300000000 ] - [ -0.0065970600000000, 0.0015573200000000, 0.0006420300000000 ] - [ 0.0000627900000000, -0.0006710300000000, 0.0014773600000000 ] - [ -0.0005962900000000, -0.0019161000000000, 0.0012888100000000 ] - [ 0.0010291300000000, -0.0017536600000000, 0.0002982600000000 ] - [ -0.0003091200000000, -0.0009939000000000, 0.0002586600000000 ] - [ -0.0001182700000000, -0.0015370400000000, 0.0011797600000000 ] - [ -0.0003361700000000, -0.0013604500000000, 0.0008590900000000 ] - [ 0.0014117100000000, -0.0012314600000000, -0.0014367900000000 ] - [ -0.0003640900000000, -0.0011998500000000, -0.0008515900000000 ] - [ 0.0071823800000000, 0.0012909800000000, 0.0010776100000000 ] - [ -0.0013813800000000, -0.0017197600000000, -0.0010995600000000 ] - [ 0.0004743000000000, -0.0011263600000000, -0.0004977900000000 ] - [ 0.0000662600000000, -0.0016729000000000, -0.0014523900000000 ] - [ 0.0009139200000000, -0.0033893700000000, 0.0013071600000000 ] - [ -0.0010775500000000, -0.0009135400000000, -0.0029822900000000 ] - [ 0.2117740900000000, -0.0251677600000000, 0.0531082900000000 ] - [ -0.0037363500000000, -0.0001099200000000, -0.0027345200000000 ] - [ 0.0006658500000000, 0.0001010400000000, -0.0024371300000000 ] - [ -0.0003191800000000, 0.0000826400000000, -0.0024307800000000 ] - [ 0.0013564000000000, 0.0004732400000000, 0.0000436300000000 ] - [ -0.0011947000000000, -0.0003732700000000, -0.0042090200000000 ] - [ 0.0001386600000000, -0.0000462000000000, -0.0021835400000000 ] - [ -0.0000032800000000, 0.0000707100000000, -0.0026761600000000 ] - [ 0.0026012200000000, 0.0019328400000000, -0.0000722500000000 ] - [ -0.0017932300000000, -0.0007047800000000, -0.0034711300000000 ] - [ 0.0002580500000000, -0.0015240200000000, -0.0012701100000000 ] - [ -0.0006503900000000, 0.0003169400000000, -0.0028327200000000 ] - [ 0.0026081700000000, -0.0012045000000000, -0.0009762800000000 ] - [ -0.0017941000000000, 0.0007304000000000, -0.0033192500000000 ] - [ 0.0002608100000000, 0.0006368400000000, -0.0021291800000000 ] - [ -0.0006483700000000, -0.0004680000000000, -0.0026949700000000 ] - [ 0.0004906300000000, -0.0005587600000000, 0.0025691400000000 ] - [ -0.0004612500000000, 0.0000803200000000, 0.0024759600000000 ] - [ -0.0308406200000000, 0.0249198000000000, -0.0143453400000000 ] - [ -0.0044760300000000, -0.0014051900000000, 0.0028137200000000 ] - [ -0.0000684700000000, -0.0002604400000000, 0.0026562600000000 ] - [ -0.0000794800000000, -0.0000491700000000, 0.0022048200000000 ] - [ 0.0010323000000000, 0.0003478200000000, 0.0031000700000000 ] - [ -0.0005478500000000, -0.0006665900000000, 0.0007593500000000 ] - [ 0.0002942900000000, -0.0022434200000000, 0.0044840200000000 ] - [ -0.0008350800000000, 0.0015737900000000, 0.0016632100000000 ] - [ 0.0002981800000000, 0.0009512700000000, 0.0035537800000000 ] - [ -0.0008378100000000, -0.0028623600000000, 0.0016669200000000 ] - [ 0.0019619300000000, -0.0010578600000000, 0.0022389900000000 ] - [ -0.0009753700000000, 0.0003423500000000, 0.0023850700000000 ] - [ 0.0019689700000000, 0.0007240200000000, 0.0029080400000000 ] - [ -0.0009790200000000, -0.0000382300000000, 0.0022635400000000 ] - [ -0.0022587300000000, 0.0008950100000000, 0.0003399000000000 ] - [ -0.0008867300000000, 0.0013109100000000, -0.0001030700000000 ] - [ -0.0534297800000000, 0.0250766200000000, -0.0056197800000000 ] - [ 0.0017911900000000, 0.0020801800000000, 0.0002127400000000 ] - [ -0.0013493500000000, 0.0013244700000000, -0.0002919400000000 ] - [ -0.0014046400000000, 0.0012174100000000, 0.0005817700000000 ] - [ -0.0022119100000000, 0.0013690800000000, -0.0017195800000000 ] - [ -0.0006735200000000, 0.0017398000000000, 0.0019178900000000 ] - [ -0.1059754000000000, -0.0077246100000000, -0.0340444600000000 ] - [ 0.0056286200000000, 0.0000973400000000, -0.0013417300000000 ] - [ 0.0007229600000000, -0.0012898600000000, -0.0000457100000000 ] - [ 0.0017781000000000, -0.0011431500000000, -0.0003591900000000 ] - [ -0.0004401400000000, -0.0026593800000000, -0.0019284200000000 ] - [ 0.0018018300000000, -0.0000608900000000, 0.0028553400000000 ] - [ 0.0013262300000000, -0.0011350100000000, -0.0005306400000000 ] - [ 0.0013733000000000, -0.0011592500000000, 0.0002266000000000 ] - [ 0.0004882200000000, 0.0051792500000000, -0.0105794600000000 ] - [ 0.0031188900000000, -0.0014364500000000, 0.0023455000000000 ] - [ 0.0013581900000000, 0.0007696400000000, -0.0003624800000000 ] - [ 0.0018956100000000, 0.0023282200000000, -0.0001100200000000 ] - [ -0.0050730900000000, 0.0049629800000000, 0.0015930700000000 ] - [ 0.0033027500000000, -0.0002004100000000, -0.0001814800000000 ] - [ 0.0002825500000000, 0.0012846600000000, -0.0004451800000000 ] - [ 0.0018591900000000, 0.0010539000000000, 0.0000102300000000 ] - [ -0.0026554300000000, -0.0022199300000000, -0.0006750500000000 ] - [ -0.0007212200000000, -0.0006361400000000, 0.0004339600000000 ] - [ -0.0024401500000000, -0.0004788700000000, -0.0031150700000000 ] - [ -0.0003187500000000, -0.0018127400000000, 0.0004207100000000 ] - [ -0.0028227300000000, -0.0001726800000000, -0.0000324100000000 ] - [ -0.0005691300000000, -0.0020728900000000, 0.0006471600000000 ] - [ -0.0002262800000000, -0.0015691100000000, -0.0013964400000000 ] - [ -0.0001711200000000, -0.0010466000000000, 0.0011059700000000 ] - [ -0.0078359200000000, 0.0011817600000000, 0.0064820000000000 ] - [ 0.0046389700000000, 0.0032963000000000, 0.0067428200000000 ] - [ -0.0001841500000000, 0.0018448500000000, 0.0042071300000000 ] - [ -0.0000235600000000, 0.0016214900000000, 0.0043769900000000 ] - [ -0.0043104300000000, 0.0016559700000000, 0.0037493000000000 ] - [ 0.0012500700000000, 0.0017953700000000, 0.0048206300000000 ] - [ -0.0004122400000000, 0.0015927500000000, 0.0042793500000000 ] - [ 0.0000475900000000, 0.0018034600000000, 0.0043406600000000 ] - [ -0.0000367800000000, 0.0048902100000000, -0.0030543900000000 ] - [ 0.0006328800000000, 0.0001250800000000, -0.0051383900000000 ] - [ -0.0001151200000000, -0.0035443500000000, -0.0038151300000000 ] - [ 0.0009711100000000, 0.0028123400000000, -0.0046721000000000 ] - [ 0.0007957700000000, 0.0020509600000000, -0.0044426800000000 ] - [ -0.0005098000000000, 0.0010221600000000, -0.0037540700000000 ] - [ 0.0004356800000000, 0.0016124200000000, -0.0044387800000000 ] - [ -0.0003561000000000, 0.0019180900000000, -0.0041063400000000 ] - [ 0.0004110200000000, -0.0012797800000000, -0.0042856400000000 ] - [ 0.0000408300000000, -0.0020506900000000, -0.0042641900000000 ] - [ 0.0038411300000000, -0.0030380200000000, -0.0083796000000000 ] - [ -0.0006739700000000, 0.0019115700000000, -0.0031084400000000 ] - [ 0.0001653400000000, -0.0015425200000000, -0.0041546000000000 ] - [ 0.0001886700000000, -0.0016782100000000, -0.0043767200000000 ] - [ -0.0014445400000000, -0.0028900800000000, -0.0010081700000000 ] - [ 0.0013933600000000, -0.0008960900000000, -0.0051341000000000 ] - [ -0.0056447000000000, -0.0019106700000000, 0.0039557800000000 ] - [ 0.0032143100000000, -0.0011999100000000, 0.0037708200000000 ] - [ -0.0009084700000000, -0.0011565200000000, 0.0050610100000000 ] - [ 0.0004390500000000, -0.0019154300000000, 0.0039402300000000 ] - [ -0.0002200900000000, -0.0023660500000000, 0.0033572100000000 ] - [ 0.0005782900000000, -0.0010736600000000, 0.0057760200000000 ] - [ 0.0001027500000000, -0.0013634400000000, 0.0038957500000000 ] - [ -0.0002427800000000, -0.0019205100000000, 0.0047826500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009700300000000, 0.0058886100000000, 0.0010327500000000 ] - [ 0.0005347000000000, 0.0023448500000000, -0.0009632500000000 ] - [ 0.0025626500000000, 0.0219013600000000, -0.0139587200000000 ] - [ -0.0008019400000000, 0.0011042200000000, -0.0009666300000000 ] - [ 0.0006180700000000, 0.0032235400000000, -0.0023228100000000 ] - [ 0.0002245100000000, 0.0025194300000000, -0.0016142200000000 ] - [ -0.0009334800000000, 0.0006916100000000, 0.0016072400000000 ] - [ 0.0003856300000000, 0.0007066100000000, -0.0007233700000000 ] - [ 0.0069839800000000, -0.0014828000000000, 0.0097990900000000 ] - [ -0.0003701100000000, 0.0000841800000000, 0.0011536000000000 ] - [ -0.0006947100000000, 0.0033513400000000, 0.0013663700000000 ] - [ -0.0002272000000000, 0.0025136800000000, 0.0012625700000000 ] - [ 0.0008983000000000, -0.0010955600000000, -0.0011100800000000 ] - [ -0.0011228000000000, -0.0010334900000000, -0.0005963600000000 ] - [ -0.0010462000000000, 0.0032362500000000, 0.0015374500000000 ] - [ -0.0001827700000000, 0.0028398200000000, 0.0015310600000000 ] - [ 0.0159005500000000, -0.0005755200000000, 0.0004107300000000 ] - [ -0.0033803900000000, -0.0031480200000000, 0.0014139600000000 ] - [ -0.0003461900000000, 0.0006664200000000, 0.0006386400000000 ] - [ 0.0002560200000000, -0.0000209400000000, 0.0007998100000000 ] - [ -0.0009244800000000, -0.0026370800000000, 0.0028072000000000 ] - [ -0.0003511000000000, -0.0024851000000000, 0.0010427400000000 ] - [ -0.0004352400000000, 0.0001544300000000, 0.0000217600000000 ] - [ -0.0000660400000000, -0.0003388300000000, 0.0009573900000000 ] - [ 0.0013805000000000, 0.0018947800000000, -0.0015085700000000 ] - [ -0.0001253200000000, -0.0002554200000000, -0.0008146400000000 ] - [ -0.0090328700000000, 0.0156246700000000, 0.0148452500000000 ] - [ 0.0006328100000000, -0.0021684100000000, -0.0010121700000000 ] - [ -0.0003520700000000, 0.0005471000000000, 0.0000021800000000 ] - [ 0.0003779900000000, -0.0006188400000000, -0.0008294500000000 ] - [ 0.0016560400000000, -0.0035275800000000, -0.0036587300000000 ] - [ -0.0000768500000000, -0.0021330800000000, -0.0018951600000000 ] - [ 0.0272865300000000, -0.2258877300000000, -0.0059581800000000 ] - [ 0.0002862800000000, -0.0024345800000000, -0.0021130200000000 ] - [ 0.0000671700000000, 0.0031491300000000, -0.0025273200000000 ] - [ 0.0000891400000000, 0.0014254300000000, -0.0024227300000000 ] - [ -0.0002999300000000, -0.0024266400000000, -0.0027752200000000 ] - [ 0.0005464200000000, -0.0017114100000000, -0.0025197400000000 ] - [ 0.0002138600000000, 0.0021130700000000, -0.0023958600000000 ] - [ 0.0001017200000000, 0.0013243700000000, -0.0023972100000000 ] - [ -0.0010293600000000, 0.0016712100000000, 0.0015995500000000 ] - [ 0.0009115600000000, -0.0005316400000000, -0.0019720200000000 ] - [ 0.0008131900000000, 0.0040893100000000, -0.0055080900000000 ] - [ -0.0003011500000000, 0.0005824400000000, -0.0026768600000000 ] - [ 0.0020810200000000, 0.0016712100000000, -0.0063880400000000 ] - [ -0.0005265000000000, -0.0005302500000000, -0.0031057200000000 ] - [ -0.0013443800000000, 0.0040884100000000, -0.0011061400000000 ] - [ 0.0004862400000000, 0.0005851700000000, -0.0022152300000000 ] - [ 0.0003807600000000, 0.0022648200000000, 0.0025809800000000 ] - [ -0.0002522800000000, 0.0013455600000000, 0.0025328300000000 ] - [ -0.0249380100000000, 0.0028394400000000, -0.0063032600000000 ] - [ 0.0012364300000000, -0.0022669500000000, 0.0020952900000000 ] - [ 0.0000903100000000, 0.0016385700000000, 0.0025801900000000 ] - [ -0.0001250600000000, 0.0012469600000000, 0.0023654500000000 ] - [ -0.0005191400000000, -0.0022631000000000, 0.0022830600000000 ] - [ 0.0004993900000000, -0.0018802600000000, 0.0030600700000000 ] - [ 0.0007733300000000, 0.0016890000000000, 0.0019281700000000 ] - [ -0.0030355100000000, 0.0013500000000000, 0.0007818400000000 ] - [ -0.0024129700000000, 0.0016835000000000, 0.0028797500000000 ] - [ 0.0014112400000000, 0.0013590900000000, 0.0032532200000000 ] - [ 0.0005460900000000, 0.0011543300000000, 0.0034129200000000 ] - [ -0.0002099700000000, 0.0002556700000000, 0.0025461700000000 ] - [ -0.0012399300000000, 0.0011446300000000, -0.0002741100000000 ] - [ 0.0001745100000000, 0.0002528900000000, 0.0022672800000000 ] - [ -0.0026558100000000, -0.0023076900000000, 0.0000526300000000 ] - [ -0.0014295800000000, -0.0001107500000000, -0.0000828600000000 ] - [ -0.0304536700000000, 0.1092906000000000, -0.0044748000000000 ] - [ -0.0015970800000000, 0.0030955100000000, -0.0001527600000000 ] - [ -0.0019605900000000, -0.0008393100000000, -0.0002444100000000 ] - [ -0.0016189800000000, -0.0000709600000000, 0.0002783900000000 ] - [ -0.0003649300000000, 0.0043465800000000, 0.0006065700000000 ] - [ -0.0018731900000000, 0.0028086000000000, 0.0004546100000000 ] - [ 0.0123492500000000, 0.0420204600000000, 0.0053936900000000 ] - [ 0.0020255300000000, 0.0019955000000000, -0.0013453000000000 ] - [ 0.0009883200000000, -0.0036583500000000, -0.0004010700000000 ] - [ 0.0010726200000000, -0.0027377000000000, -0.0001464400000000 ] - [ 0.0021842100000000, 0.0018942800000000, 0.0004095800000000 ] - [ 0.0008901200000000, 0.0008777100000000, 0.0007416000000000 ] - [ 0.0009623500000000, -0.0030388900000000, -0.0004982000000000 ] - [ 0.0012216100000000, -0.0025630200000000, -0.0004508300000000 ] - [ -0.0008579700000000, -0.0005923200000000, 0.0061697800000000 ] - [ 0.0022451300000000, 0.0023692500000000, 0.0009622100000000 ] - [ 0.0026978900000000, -0.0006511600000000, 0.0005379500000000 ] - [ 0.0011154400000000, -0.0002538900000000, -0.0002835500000000 ] - [ 0.0022926800000000, -0.0008834000000000, -0.0039178200000000 ] - [ 0.0009557000000000, 0.0017930100000000, -0.0002664200000000 ] - [ 0.0030960000000000, -0.0007729500000000, 0.0004810300000000 ] - [ 0.0015756800000000, 0.0005018500000000, -0.0001350500000000 ] - [ -0.0015501700000000, -0.0033055500000000, -0.0013155700000000 ] - [ -0.0012712500000000, -0.0017054700000000, 0.0000416100000000 ] - [ -0.0024929700000000, -0.0028810200000000, 0.0120092900000000 ] - [ -0.0013651400000000, -0.0014114900000000, 0.0005544600000000 ] - [ -0.0021128100000000, -0.0034433900000000, 0.0008118900000000 ] - [ -0.0000382400000000, -0.0021595600000000, 0.0008043100000000 ] - [ 0.0046503800000000, -0.0048894800000000, -0.0050115200000000 ] - [ -0.0024719000000000, -0.0010782900000000, -0.0005255300000000 ] - [ 0.0005591100000000, 0.0107025900000000, 0.0036996300000000 ] - [ 0.0004238500000000, 0.0057385600000000, 0.0046111800000000 ] - [ -0.0001939100000000, -0.0008430800000000, 0.0040699500000000 ] - [ -0.0001764600000000, 0.0004634500000000, 0.0042796200000000 ] - [ 0.0001303100000000, 0.0089575900000000, 0.0041165100000000 ] - [ -0.0001109600000000, 0.0034639900000000, 0.0041457700000000 ] - [ -0.0003203100000000, -0.0005344100000000, 0.0043574700000000 ] - [ -0.0001369200000000, 0.0004311800000000, 0.0043350500000000 ] - [ -0.0007231800000000, -0.0008300900000000, -0.0053892800000000 ] - [ 0.0018612900000000, 0.0007419100000000, -0.0050287700000000 ] - [ 0.0023549200000000, -0.0019503300000000, -0.0033309700000000 ] - [ -0.0019747800000000, 0.0009599200000000, -0.0039016700000000 ] - [ -0.0000341900000000, 0.0010662000000000, -0.0042534500000000 ] - [ 0.0008391300000000, 0.0010171600000000, -0.0027210000000000 ] - [ 0.0005500800000000, 0.0018289300000000, -0.0042549100000000 ] - [ -0.0009214900000000, 0.0009216800000000, -0.0058162200000000 ] - [ -0.0001888400000000, -0.0034632200000000, -0.0043051600000000 ] - [ 0.0004628700000000, -0.0037541900000000, -0.0040971000000000 ] - [ 0.0021203800000000, 0.0022456600000000, -0.0057225700000000 ] - [ -0.0004937400000000, 0.0042312000000000, -0.0042161600000000 ] - [ -0.0000610200000000, -0.0033410700000000, -0.0045019400000000 ] - [ 0.0003025400000000, -0.0028191500000000, -0.0042364200000000 ] - [ 0.0003620800000000, 0.0017633600000000, -0.0026864000000000 ] - [ 0.0000493400000000, -0.0003193400000000, -0.0043879100000000 ] - [ -0.0025241600000000, 0.0136809500000000, 0.0014931300000000 ] - [ -0.0015258500000000, -0.0020751900000000, 0.0043771800000000 ] - [ -0.0010009600000000, -0.0061793900000000, 0.0032919700000000 ] - [ 0.0003457400000000, -0.0024867300000000, 0.0043875400000000 ] - [ 0.0003606900000000, -0.0010007600000000, 0.0044244600000000 ] - [ -0.0009994000000000, -0.0020254000000000, 0.0035945100000000 ] - [ -0.0005298500000000, -0.0026373800000000, 0.0042825300000000 ] - [ 0.0003120300000000, -0.0023572100000000, 0.0045623000000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004176400000000, -0.0030550100000000, -0.0031480200000000 ] - [ 0.0000324000000000, 0.0005209600000000, -0.0011202200000000 ] - [ -0.0019788300000000, -0.0187219400000000, 0.0117229800000000 ] - [ 0.0013712200000000, 0.0017519700000000, -0.0011183900000000 ] - [ -0.0000605000000000, -0.0003624000000000, 0.0002438600000000 ] - [ 0.0003426300000000, 0.0003420500000000, -0.0004602500000000 ] - [ 0.0014872700000000, 0.0021605700000000, -0.0036737500000000 ] - [ 0.0001770800000000, 0.0021502600000000, -0.0013508100000000 ] - [ -0.0075293000000000, 0.0044359100000000, -0.0076815900000000 ] - [ -0.0001968400000000, 0.0027792100000000, 0.0009277300000000 ] - [ 0.0001324700000000, -0.0004954000000000, 0.0007135900000000 ] - [ -0.0003315800000000, 0.0003440200000000, 0.0008181300000000 ] - [ -0.0014584400000000, 0.0039588900000000, 0.0031882700000000 ] - [ 0.0005472900000000, 0.0039053300000000, 0.0026723400000000 ] - [ 0.0004826300000000, -0.0003754900000000, 0.0005473500000000 ] - [ -0.0003764100000000, 0.0000198200000000, 0.0005538900000000 ] - [ -0.0165152100000000, -0.0022131200000000, 0.0016753200000000 ] - [ 0.0028099300000000, 0.0003089600000000, 0.0006606600000000 ] - [ -0.0002194400000000, -0.0035291800000000, 0.0014402500000000 ] - [ -0.0008125000000000, -0.0028370700000000, 0.0012829300000000 ] - [ 0.0003513000000000, -0.0002186600000000, -0.0007137200000000 ] - [ -0.0002071900000000, -0.0003704400000000, 0.0010423300000000 ] - [ -0.0001246700000000, -0.0030134700000000, 0.0020616700000000 ] - [ -0.0004934400000000, -0.0025228600000000, 0.0011294200000000 ] - [ -0.0008377200000000, -0.0047728100000000, -0.0005630600000000 ] - [ 0.0006947300000000, -0.0026051300000000, -0.0012671800000000 ] - [ 0.0094951400000000, -0.0182928500000000, -0.0167636300000000 ] - [ -0.0000607500000000, -0.0006932800000000, -0.0010730800000000 ] - [ 0.0009138400000000, -0.0034055100000000, -0.0020899800000000 ] - [ 0.0001858900000000, -0.0022362600000000, -0.0012497600000000 ] - [ -0.0010882600000000, 0.0006499500000000, 0.0015749100000000 ] - [ 0.0006406700000000, -0.0007315100000000, -0.0001828700000000 ] - [ -0.0243416900000000, 0.2184790800000000, 0.0009428900000000 ] - [ -0.0001170900000000, 0.0026079100000000, -0.0027870100000000 ] - [ 0.0000927600000000, -0.0029756700000000, -0.0023727300000000 ] - [ 0.0000753200000000, -0.0012482600000000, -0.0024762300000000 ] - [ 0.0004651800000000, 0.0026040800000000, -0.0021212800000000 ] - [ -0.0003798000000000, 0.0018847700000000, -0.0023729100000000 ] - [ -0.0000556500000000, -0.0019331200000000, -0.0025038000000000 ] - [ 0.0000628800000000, -0.0011459400000000, -0.0024990800000000 ] - [ 0.0011893700000000, -0.0018380100000000, -0.0065298900000000 ] - [ -0.0007384500000000, 0.0003621100000000, -0.0029233000000000 ] - [ -0.0006497700000000, -0.0042540200000000, 0.0005912500000000 ] - [ 0.0004616300000000, -0.0007661900000000, -0.0022232500000000 ] - [ -0.0019459000000000, -0.0018385800000000, 0.0015026300000000 ] - [ 0.0007016200000000, 0.0003635200000000, -0.0017895100000000 ] - [ 0.0015036300000000, -0.0042547500000000, -0.0037864800000000 ] - [ -0.0003218300000000, -0.0007629700000000, -0.0026834400000000 ] - [ -0.0005522500000000, -0.0024418100000000, 0.0023129900000000 ] - [ 0.0000910400000000, -0.0015228700000000, 0.0023638800000000 ] - [ 0.0246869600000000, -0.0030995300000000, 0.0111829400000000 ] - [ -0.0013973400000000, 0.0020806400000000, 0.0027942100000000 ] - [ -0.0002501500000000, -0.0018182100000000, 0.0023207900000000 ] - [ -0.0000398800000000, -0.0014226900000000, 0.0025351500000000 ] - [ 0.0003542900000000, 0.0020781000000000, 0.0026169500000000 ] - [ -0.0006588800000000, 0.0016935000000000, 0.0018471500000000 ] - [ -0.0009451800000000, -0.0014963700000000, 0.0029604200000000 ] - [ 0.0029082600000000, -0.0011814200000000, 0.0041351700000000 ] - [ 0.0022388100000000, -0.0015065000000000, 0.0020143600000000 ] - [ -0.0015666300000000, -0.0011738900000000, 0.0016503100000000 ] - [ -0.0007246800000000, -0.0009549400000000, 0.0014842900000000 ] - [ 0.0000504000000000, -0.0000733100000000, 0.0023526500000000 ] - [ 0.0010725600000000, -0.0009691900000000, 0.0051653000000000 ] - [ -0.0003318600000000, -0.0000773600000000, 0.0026322900000000 ] - [ -0.0000836400000000, 0.0047285100000000, 0.0002995400000000 ] - [ -0.0013286100000000, 0.0025130300000000, 0.0004364100000000 ] - [ 0.0247670700000000, -0.0990496500000000, 0.0044939800000000 ] - [ -0.0011614000000000, -0.0006876100000000, 0.0005091000000000 ] - [ -0.0007922100000000, 0.0032445100000000, 0.0005944300000000 ] - [ -0.0011356600000000, 0.0024738600000000, 0.0000681800000000 ] - [ -0.0023833100000000, -0.0019286900000000, -0.0002608200000000 ] - [ -0.0008833600000000, -0.0003974000000000, -0.0001111300000000 ] - [ -0.0095570100000000, -0.0442149900000000, -0.0057206800000000 ] - [ 0.0007293100000000, -0.0043951600000000, 0.0009975100000000 ] - [ 0.0017705300000000, 0.0012522700000000, 0.0000521900000000 ] - [ 0.0016786000000000, 0.0003304500000000, -0.0002020300000000 ] - [ 0.0005704400000000, -0.0042932600000000, -0.0007635900000000 ] - [ 0.0018572100000000, -0.0032780700000000, -0.0010911900000000 ] - [ 0.0017920400000000, 0.0006319200000000, 0.0001483500000000 ] - [ 0.0015313900000000, 0.0001552600000000, 0.0000980100000000 ] - [ 0.0036227700000000, 0.0029731400000000, -0.0064709300000000 ] - [ 0.0004940500000000, 0.0000107000000000, -0.0013153500000000 ] - [ 0.0000585500000000, 0.0030588200000000, -0.0008884400000000 ] - [ 0.0016346300000000, 0.0026575400000000, -0.0000681600000000 ] - [ 0.0005189400000000, 0.0032413300000000, 0.0035420300000000 ] - [ 0.0017928700000000, 0.0006107100000000, -0.0000904800000000 ] - [ -0.0003390900000000, 0.0031820800000000, -0.0008286700000000 ] - [ 0.0011770200000000, 0.0019080000000000, -0.0002174400000000 ] - [ -0.0011958800000000, 0.0008893900000000, 0.0016917700000000 ] - [ -0.0014856800000000, -0.0007098800000000, 0.0003079100000000 ] - [ -0.0002626400000000, 0.0004820500000000, -0.0116301600000000 ] - [ -0.0013916000000000, -0.0009882500000000, -0.0002061500000000 ] - [ -0.0006214600000000, 0.0010313000000000, -0.0004688400000000 ] - [ -0.0027296300000000, -0.0002478700000000, -0.0004615200000000 ] - [ -0.0074054800000000, 0.0024858000000000, 0.0053752500000000 ] - [ -0.0002913900000000, -0.0013278400000000, 0.0008698900000000 ] - [ -0.0009208400000000, -0.0073042100000000, 0.0049262600000000 ] - [ -0.0007778900000000, -0.0023463100000000, 0.0039536700000000 ] - [ -0.0001394300000000, 0.0042357800000000, 0.0045045100000000 ] - [ -0.0001532800000000, 0.0029265700000000, 0.0042931400000000 ] - [ -0.0004646000000000, -0.0055569700000000, 0.0044820900000000 ] - [ -0.0002233900000000, -0.0000690500000000, 0.0044216400000000 ] - [ -0.0000098600000000, 0.0039282200000000, 0.0042109900000000 ] - [ -0.0001935800000000, 0.0029598100000000, 0.0042366000000000 ] - [ 0.0010611700000000, 0.0041978600000000, -0.0031773300000000 ] - [ -0.0015461000000000, 0.0026466100000000, -0.0035312800000000 ] - [ -0.0020181700000000, 0.0053586300000000, -0.0052386200000000 ] - [ 0.0022947600000000, 0.0024326800000000, -0.0046653300000000 ] - [ 0.0003641000000000, 0.0023176600000000, -0.0043206500000000 ] - [ -0.0005113800000000, 0.0023742900000000, -0.0058699600000000 ] - [ -0.0002204300000000, 0.0015676100000000, -0.0043186300000000 ] - [ 0.0012498600000000, 0.0024676400000000, -0.0027632700000000 ] - [ 0.0005210300000000, 0.0000692000000000, -0.0042656300000000 ] - [ -0.0001379200000000, 0.0003711800000000, -0.0044769700000000 ] - [ -0.0018054900000000, -0.0056295500000000, -0.0028320400000000 ] - [ 0.0009307800000000, -0.0075432600000000, -0.0042922900000000 ] - [ 0.0003923800000000, -0.0000537200000000, -0.0040699300000000 ] - [ 0.0000256600000000, -0.0005757900000000, -0.0043360400000000 ] - [ -0.0000291900000000, -0.0051360700000000, -0.0059025800000000 ] - [ 0.0002866800000000, -0.0030666000000000, -0.0041882200000000 ] - [ 0.0024766200000000, -0.0181763600000000, 0.0073248400000000 ] - [ 0.0011847900000000, -0.0013222700000000, 0.0041997800000000 ] - [ 0.0006691000000000, 0.0027710300000000, 0.0052753300000000 ] - [ -0.0006772800000000, -0.0009023400000000, 0.0041869300000000 ] - [ -0.0006894800000000, -0.0023971700000000, 0.0041449300000000 ] - [ 0.0006631900000000, -0.0013785700000000, 0.0049648400000000 ] - [ 0.0001996400000000, -0.0007515900000000, 0.0042888500000000 ] - [ -0.0006422400000000, -0.0010305900000000, 0.0040093400000000 ]- atom: 33 displacement: [ -0.0038741337366519, 0.0000000000000000, 0.0092190611122031 ] forces: - [ 0.0004606500000000, 0.0017109000000000, -0.0026360700000000 ] - [ 0.0001301100000000, 0.0013973700000000, -0.0013407200000000 ] - [ 0.0016839700000000, -0.0113152900000000, -0.0016193400000000 ] - [ -0.0000457700000000, 0.0010726800000000, -0.0010535900000000 ] - [ -0.0001094300000000, 0.0004896800000000, 0.0002705700000000 ] - [ 0.0004029800000000, 0.0016568000000000, -0.0007230200000000 ] - [ -0.0012717000000000, 0.0016304000000000, 0.0018874300000000 ] - [ 0.0006692300000000, 0.0014994600000000, -0.0009341500000000 ] - [ 0.0098657300000000, 0.0071756100000000, 0.0084517600000000 ] - [ -0.0022939400000000, 0.0022607500000000, 0.0015934600000000 ] - [ 0.0000419200000000, 0.0010985800000000, 0.0007114800000000 ] - [ -0.0004519700000000, 0.0013501900000000, 0.0011049000000000 ] - [ -0.0015828400000000, 0.0018444900000000, 0.0028144000000000 ] - [ 0.0024860100000000, 0.0005287100000000, 0.0021292400000000 ] - [ -0.0008720900000000, 0.0019192500000000, 0.0014214800000000 ] - [ -0.0001252200000000, 0.0015422700000000, 0.0009590900000000 ] - [ -0.0097901600000000, -0.0073575100000000, -0.0035528800000000 ] - [ -0.0017246800000000, -0.0003913900000000, -0.0009498300000000 ] - [ -0.0002021500000000, -0.0011278400000000, 0.0004767900000000 ] - [ -0.0003360300000000, -0.0015080100000000, 0.0007360500000000 ] - [ -0.0010574700000000, -0.0016641100000000, 0.0035225000000000 ] - [ -0.0003221400000000, -0.0017062300000000, 0.0024231100000000 ] - [ -0.0002808300000000, -0.0017249300000000, 0.0016887200000000 ] - [ -0.0002258900000000, -0.0013122700000000, 0.0013608800000000 ] - [ 0.0005738300000000, -0.0022279600000000, -0.0016160100000000 ] - [ 0.0001595700000000, -0.0015901200000000, -0.0010477900000000 ] - [ -0.0044482600000000, 0.0175704900000000, 0.0066135500000000 ] - [ 0.0001612900000000, -0.0016497700000000, -0.0015141600000000 ] - [ -0.0001645800000000, -0.0002517000000000, -0.0003477000000000 ] - [ 0.0004029300000000, -0.0012039300000000, -0.0010332600000000 ] - [ 0.0000721200000000, -0.0036533200000000, 0.0022487600000000 ] - [ 0.0002829500000000, -0.0012542300000000, -0.0008686700000000 ] - [ 0.0306900600000000, -0.0129532100000000, -0.0695126500000000 ] - [ -0.0011302900000000, 0.0003218500000000, -0.0030566000000000 ] - [ 0.0002942400000000, 0.0000218000000000, -0.0028126500000000 ] - [ -0.0000925000000000, 0.0001100600000000, -0.0025824900000000 ] - [ -0.0017353300000000, -0.0000620300000000, 0.0015359100000000 ] - [ 0.0012140000000000, -0.0001563400000000, -0.0014033500000000 ] - [ -0.0001444400000000, 0.0000867300000000, -0.0019369700000000 ] - [ 0.0002572100000000, 0.0001277300000000, -0.0023259700000000 ] - [ -0.0003004700000000, 0.0043126800000000, -0.0005019500000000 ] - [ 0.0001615900000000, 0.0002800900000000, -0.0027310700000000 ] - [ -0.0001534200000000, -0.0018803200000000, -0.0012900700000000 ] - [ 0.0000243600000000, -0.0001510800000000, -0.0024480300000000 ] - [ -0.0011344500000000, -0.0042801300000000, -0.0008503500000000 ] - [ 0.0002942900000000, -0.0002090000000000, -0.0026755300000000 ] - [ -0.0009292100000000, 0.0030084600000000, -0.0016224200000000 ] - [ 0.0001484200000000, -0.0000280400000000, -0.0023966300000000 ] - [ 0.0000304000000000, -0.0001483100000000, 0.0021365500000000 ] - [ -0.0002531100000000, 0.0000535200000000, 0.0022793000000000 ] - [ 0.0034788700000000, 0.0014120500000000, -0.0111629700000000 ] - [ -0.0021189000000000, -0.0009156100000000, 0.0009129000000000 ] - [ -0.0002625000000000, -0.0000393700000000, 0.0028635900000000 ] - [ 0.0001449600000000, -0.0001513400000000, 0.0026281300000000 ] - [ -0.0002540000000000, -0.0000710800000000, 0.0031620600000000 ] - [ 0.0013150100000000, 0.0002473800000000, 0.0037832500000000 ] - [ -0.0009520500000000, -0.0012082900000000, 0.0027763200000000 ] - [ 0.0003452600000000, -0.0000747500000000, 0.0021101800000000 ] - [ -0.0018077600000000, 0.0008962000000000, 0.0024157500000000 ] - [ 0.0003543000000000, 0.0004861900000000, 0.0021145300000000 ] - [ 0.0002878200000000, 0.0021450500000000, 0.0028931100000000 ] - [ -0.0002556200000000, 0.0003525900000000, 0.0028404200000000 ] - [ 0.0009065300000000, -0.0005532300000000, 0.0031583300000000 ] - [ -0.0003627700000000, -0.0000478500000000, 0.0027964800000000 ] - [ -0.0016759100000000, 0.0013157400000000, 0.0009166700000000 ] - [ -0.0012274300000000, 0.0012180600000000, 0.0003632700000000 ] - [ -0.0164584500000000, 0.0078749700000000, 0.0300739900000000 ] - [ -0.0004130700000000, 0.0014912900000000, 0.0009378900000000 ] - [ -0.0008766400000000, 0.0012365300000000, -0.0009354900000000 ] - [ -0.0015973400000000, 0.0010918600000000, 0.0000079400000000 ] - [ -0.0005500500000000, 0.0012776600000000, -0.0026068200000000 ] - [ -0.0022827500000000, 0.0011926700000000, -0.0001647000000000 ] - [ -0.0083856700000000, -0.0007709200000000, 0.0323971000000000 ] - [ 0.0028738300000000, -0.0012216400000000, 0.0005459800000000 ] - [ 0.0011046600000000, -0.0011711100000000, 0.0003797200000000 ] - [ 0.0015212500000000, -0.0012035600000000, -0.0000937300000000 ] - [ 0.0019052100000000, -0.0010005300000000, -0.0018758700000000 ] - [ 0.0007791700000000, -0.0012413200000000, -0.0018612600000000 ] - [ 0.0016275200000000, -0.0012506000000000, -0.0008342100000000 ] - [ 0.0011991000000000, -0.0012243300000000, -0.0002626800000000 ] - [ 0.0041571300000000, 0.0030175100000000, -0.0036957400000000 ] - [ 0.0000134100000000, 0.0016764200000000, 0.0024911400000000 ] - [ 0.0023033700000000, 0.0004895300000000, 0.0006408600000000 ] - [ 0.0012990300000000, 0.0009719500000000, 0.0000728200000000 ] - [ 0.0035092300000000, -0.0022587100000000, -0.0047297100000000 ] - [ 0.0020434500000000, 0.0006954600000000, -0.0018538400000000 ] - [ 0.0006643700000000, 0.0019364500000000, -0.0006406900000000 ] - [ 0.0014632300000000, 0.0013370300000000, -0.0003997200000000 ] - [ -0.0017060000000000, -0.0041461900000000, 0.0011803900000000 ] - [ -0.0013601300000000, -0.0015128700000000, 0.0004071500000000 ] - [ -0.0019329100000000, 0.0005148300000000, -0.0037983500000000 ] - [ -0.0011144200000000, -0.0012303400000000, -0.0001536300000000 ] - [ -0.0011677800000000, 0.0013257100000000, 0.0002560800000000 ] - [ -0.0013849300000000, -0.0010723800000000, -0.0001294700000000 ] - [ 0.0037541900000000, -0.0034893000000000, -0.0041248800000000 ] - [ -0.0016447000000000, -0.0011258700000000, 0.0001532000000000 ] - [ -0.0058099000000000, 0.0009668900000000, 0.0132540100000000 ] - [ -0.0004430600000000, 0.0021057000000000, 0.0051128900000000 ] - [ -0.0000722000000000, 0.0019587600000000, 0.0044488100000000 ] - [ -0.0001756700000000, 0.0016751800000000, 0.0044108200000000 ] - [ 0.0014561500000000, 0.0025440600000000, -0.0050691800000000 ] - [ -0.0003640900000000, 0.0016335000000000, 0.0041298200000000 ] - [ -0.0003625600000000, 0.0014346600000000, 0.0041971400000000 ] - [ -0.0001000700000000, 0.0016480800000000, 0.0041662600000000 ] - [ -0.0006111100000000, 0.0015114300000000, -0.0023525300000000 ] - [ 0.0006622800000000, 0.0007532900000000, -0.0039185100000000 ] - [ -0.0003820600000000, 0.0016288500000000, -0.0039292900000000 ] - [ 0.0010273700000000, 0.0024914500000000, -0.0041146300000000 ] - [ 0.0005580500000000, 0.0016212800000000, -0.0051414400000000 ] - [ -0.0003340700000000, 0.0023907300000000, -0.0048435000000000 ] - [ 0.0004255100000000, 0.0017943300000000, -0.0048640500000000 ] - [ -0.0005699500000000, 0.0009004300000000, -0.0052715500000000 ] - [ 0.0003413900000000, -0.0014221600000000, -0.0041543200000000 ] - [ 0.0000644700000000, -0.0016412000000000, -0.0041143600000000 ] - [ 0.0025849200000000, -0.0025181800000000, -0.0041375600000000 ] - [ -0.0025439400000000, -0.0023720500000000, -0.0000687700000000 ] - [ 0.0000028800000000, -0.0020887800000000, -0.0043574900000000 ] - [ 0.0002264800000000, -0.0017798600000000, -0.0045153900000000 ] - [ -0.0010653900000000, -0.0001534300000000, -0.0054310600000000 ] - [ 0.0015687100000000, -0.0012133300000000, -0.0061859700000000 ] - [ -0.0023318800000000, -0.0012933000000000, 0.0097103200000000 ] - [ 0.0012270100000000, -0.0016361400000000, 0.0043454400000000 ] - [ -0.0010710400000000, -0.0021584100000000, 0.0062133000000000 ] - [ 0.0000996600000000, -0.0016924400000000, 0.0045369100000000 ] - [ 0.0006566600000000, -0.0020461800000000, 0.0025160200000000 ] - [ -0.0011552500000000, -0.0023633500000000, 0.0029526200000000 ] - [ 0.0002978300000000, -0.0014885600000000, 0.0034028500000000 ] - [ -0.0003957400000000, -0.0016766300000000, 0.0041348500000000 ]- atom: 33 displacement: [ 0.0038741337366519, 0.0000000000000000, -0.0092190611122031 ] forces: - [ 0.0001004300000000, 0.0011496500000000, 0.0005643500000000 ] - [ 0.0004340100000000, 0.0014617200000000, -0.0007382400000000 ] - [ -0.0011404800000000, 0.0142098500000000, -0.0004092400000000 ] - [ 0.0006275500000000, 0.0017865000000000, -0.0010304200000000 ] - [ 0.0006669300000000, 0.0023636900000000, -0.0023527100000000 ] - [ 0.0001593800000000, 0.0012007900000000, -0.0013590300000000 ] - [ 0.0018330400000000, 0.0012395600000000, -0.0039791800000000 ] - [ -0.0001068500000000, 0.0013642800000000, -0.0011440700000000 ] - [ -0.0105253900000000, -0.0043428000000000, -0.0064102300000000 ] - [ 0.0017641400000000, 0.0005854400000000, 0.0004913300000000 ] - [ -0.0006012100000000, 0.0017547100000000, 0.0013716900000000 ] - [ -0.0001065200000000, 0.0015075000000000, 0.0009778600000000 ] - [ 0.0010181300000000, 0.0010129100000000, -0.0007472800000000 ] - [ -0.0030425500000000, 0.0023312000000000, -0.0000521600000000 ] - [ 0.0003118600000000, 0.0009392800000000, 0.0006617200000000 ] - [ -0.0004336300000000, 0.0013161300000000, 0.0011230200000000 ] - [ 0.0092013600000000, 0.0044856100000000, 0.0055939100000000 ] - [ 0.0011548700000000, -0.0024687700000000, 0.0030433100000000 ] - [ -0.0003599900000000, -0.0017376800000000, 0.0016014800000000 ] - [ -0.0002222200000000, -0.0013519500000000, 0.0013481100000000 ] - [ 0.0004843700000000, -0.0011985600000000, -0.0014419600000000 ] - [ -0.0002291000000000, -0.0011557200000000, -0.0003408600000000 ] - [ -0.0002761300000000, -0.0011363300000000, 0.0004002500000000 ] - [ -0.0003318900000000, -0.0015492600000000, 0.0007249200000000 ] - [ -0.0000102700000000, -0.0006325200000000, -0.0004689700000000 ] - [ 0.0004033800000000, -0.0012720300000000, -0.0010344300000000 ] - [ 0.0050325900000000, -0.0202813900000000, -0.0086849400000000 ] - [ 0.0004081600000000, -0.0012072800000000, -0.0005676000000000 ] - [ 0.0007250700000000, -0.0026171300000000, -0.0017365000000000 ] - [ 0.0001604800000000, -0.0016593200000000, -0.0010493300000000 ] - [ 0.0004724600000000, 0.0008319400000000, -0.0043350300000000 ] - [ 0.0002833000000000, -0.0016053200000000, -0.0012020600000000 ] - [ -0.0318964700000000, 0.0133851100000000, 0.0649312300000000 ] - [ 0.0013071000000000, -0.0001435100000000, -0.0018387800000000 ] - [ -0.0001329700000000, 0.0001538200000000, -0.0020872600000000 ] - [ 0.0002550000000000, 0.0000651300000000, -0.0023163900000000 ] - [ 0.0018716500000000, 0.0002437900000000, -0.0064519700000000 ] - [ -0.0010478600000000, 0.0003369800000000, -0.0034901700000000 ] - [ 0.0003005100000000, 0.0000908600000000, -0.0029637500000000 ] - [ -0.0000941300000000, 0.0000480900000000, -0.0025722500000000 ] - [ 0.0004515200000000, -0.0045226300000000, -0.0044040100000000 ] - [ 0.0000100100000000, -0.0004568600000000, -0.0021645500000000 ] - [ 0.0003051600000000, 0.0016942600000000, -0.0035998000000000 ] - [ 0.0001389700000000, -0.0000320800000000, -0.0024500200000000 ] - [ 0.0012851000000000, 0.0040752300000000, -0.0040514300000000 ] - [ -0.0001288800000000, 0.0000297000000000, -0.0022231100000000 ] - [ 0.0010901100000000, -0.0031799000000000, -0.0032761800000000 ] - [ 0.0000111500000000, -0.0001499300000000, -0.0025044900000000 ] - [ -0.0001925300000000, -0.0000330000000000, 0.0027615300000000 ] - [ 0.0000889700000000, -0.0002342500000000, 0.0026196000000000 ] - [ -0.0034440600000000, -0.0016912300000000, 0.0160994000000000 ] - [ 0.0019777400000000, 0.0007494300000000, 0.0040026900000000 ] - [ 0.0001047300000000, -0.0001457700000000, 0.0020372900000000 ] - [ -0.0003105000000000, -0.0000273700000000, 0.0022689200000000 ] - [ 0.0000787400000000, -0.0001018500000000, 0.0017295200000000 ] - [ -0.0014571400000000, -0.0004208500000000, 0.0011232000000000 ] - [ 0.0007870200000000, 0.0013900600000000, 0.0021154900000000 ] - [ -0.0005133500000000, 0.0002487800000000, 0.0027848200000000 ] - [ 0.0016426900000000, -0.0007227400000000, 0.0024739800000000 ] - [ -0.0005141900000000, -0.0003037300000000, 0.0027849600000000 ] - [ -0.0004575300000000, -0.0019732200000000, 0.0020059600000000 ] - [ 0.0000943500000000, -0.0001805100000000, 0.0020572200000000 ] - [ -0.0010708200000000, 0.0007325900000000, 0.0017532700000000 ] - [ 0.0002093400000000, 0.0002308800000000, 0.0021065000000000 ] - [ -0.0010774100000000, 0.0010895400000000, -0.0005666700000000 ] - [ -0.0015281800000000, 0.0011877800000000, -0.0000131600000000 ] - [ 0.0139580200000000, -0.0057277200000000, -0.0297409400000000 ] - [ -0.0023609900000000, 0.0009056000000000, -0.0005865600000000 ] - [ -0.0018782900000000, 0.0011703500000000, 0.0012865400000000 ] - [ -0.0011570200000000, 0.0013142000000000, 0.0003426200000000 ] - [ -0.0021960500000000, 0.0011108800000000, 0.0029695600000000 ] - [ -0.0004803600000000, 0.0012081200000000, 0.0005024600000000 ] - [ 0.0115475000000000, -0.0017074200000000, -0.0325342400000000 ] - [ -0.0001344300000000, -0.0011780300000000, -0.0009202900000000 ] - [ 0.0016523900000000, -0.0012315000000000, -0.0007299700000000 ] - [ 0.0012321000000000, -0.0012012100000000, -0.0002555700000000 ] - [ 0.0008723500000000, -0.0013985300000000, 0.0015372700000000 ] - [ 0.0019613200000000, -0.0011617300000000, 0.0015132700000000 ] - [ 0.0011277800000000, -0.0011512500000000, 0.0004856300000000 ] - [ 0.0015551700000000, -0.0011810400000000, -0.0000869900000000 ] - [ -0.0013879400000000, -0.0006086000000000, 0.0033853700000000 ] - [ 0.0027432600000000, 0.0007312800000000, -0.0028396000000000 ] - [ 0.0004516000000000, 0.0019200300000000, -0.0009887700000000 ] - [ 0.0014544600000000, 0.0014336000000000, -0.0004232400000000 ] - [ -0.0007302900000000, 0.0046583000000000, 0.0043784100000000 ] - [ 0.0007014100000000, 0.0017218300000000, 0.0015084500000000 ] - [ 0.0020871700000000, 0.0004736100000000, 0.0002885200000000 ] - [ 0.0012887100000000, 0.0010688100000000, 0.0000473000000000 ] - [ -0.0010436600000000, 0.0017569000000000, -0.0008350000000000 ] - [ -0.0013964800000000, -0.0008897400000000, -0.0000599700000000 ] - [ -0.0008028700000000, -0.0029327100000000, 0.0040965800000000 ] - [ -0.0016460600000000, -0.0011701600000000, 0.0004963400000000 ] - [ -0.0015836200000000, -0.0037235600000000, 0.0000992200000000 ] - [ -0.0013692100000000, -0.0013323200000000, 0.0004798700000000 ] - [ -0.0065164600000000, 0.0010867900000000, 0.0044991200000000 ] - [ -0.0011130200000000, -0.0012815400000000, 0.0001962400000000 ] - [ 0.0060755100000000, 0.0024785700000000, -0.0053808900000000 ] - [ 0.0000907100000000, 0.0012632000000000, 0.0034447200000000 ] - [ -0.0002574400000000, 0.0014337800000000, 0.0041228000000000 ] - [ -0.0001563800000000, 0.0017175400000000, 0.0041608500000000 ] - [ -0.0018126900000000, 0.0008556600000000, 0.0137631100000000 ] - [ 0.0000325900000000, 0.0017557400000000, 0.0044426200000000 ] - [ 0.0000316600000000, 0.0019579300000000, 0.0043760100000000 ] - [ -0.0002311100000000, 0.0017441400000000, 0.0044062100000000 ] - [ 0.0009421800000000, 0.0018755200000000, -0.0062272000000000 ] - [ -0.0003326700000000, 0.0026446900000000, -0.0046580400000000 ] - [ 0.0007076500000000, 0.0017990900000000, -0.0046465400000000 ] - [ -0.0006949100000000, 0.0008943000000000, -0.0044590000000000 ] - [ -0.0002277100000000, 0.0017697200000000, -0.0034295100000000 ] - [ 0.0006615600000000, 0.0010059200000000, -0.0037264800000000 ] - [ -0.0000934200000000, 0.0015947200000000, -0.0037066800000000 ] - [ 0.0009006800000000, 0.0024849600000000, -0.0033011500000000 ] - [ -0.0000120500000000, -0.0019673100000000, -0.0044167900000000 ] - [ 0.0002663900000000, -0.0017499700000000, -0.0044574900000000 ] - [ -0.0022533700000000, -0.0008847800000000, -0.0044011800000000 ] - [ 0.0029267800000000, -0.0009876100000000, -0.0084744500000000 ] - [ 0.0003283400000000, -0.0012984700000000, -0.0042166300000000 ] - [ 0.0001035200000000, -0.0016099400000000, -0.0040567500000000 ] - [ 0.0014152600000000, -0.0032436600000000, -0.0031520000000000 ] - [ -0.0012624200000000, -0.0021958400000000, -0.0023814400000000 ] - [ 0.0020008000000000, -0.0021211900000000, -0.0011496600000000 ] - [ -0.0015642500000000, -0.0017577600000000, 0.0042270300000000 ] - [ 0.0007447300000000, -0.0012264800000000, 0.0023654700000000 ] - [ -0.0004335700000000, -0.0016953600000000, 0.0040378900000000 ] - [ -0.0009889900000000, -0.0013296500000000, 0.0060610500000000 ] - [ 0.0008234200000000, -0.0010298800000000, 0.0056188800000000 ] - [ -0.0006296100000000, -0.0019067800000000, 0.0051687300000000 ] - [ 0.0000631800000000, -0.0017113900000000, 0.0044355800000000 ]- atom: 65 displacement: [ 0.0099999665458466, 0.0000000000000000, -0.0000258666184075 ] forces: - [ 0.0907863600000000, 0.0581905900000000, -0.0544645100000000 ] - [ -0.0032544600000000, 0.0023665100000000, -0.0010908100000000 ] - [ 0.0006724200000000, 0.0013914700000000, -0.0006506800000000 ] - [ -0.0000469800000000, 0.0010456100000000, -0.0008560800000000 ] - [ 0.0000141800000000, 0.0007373200000000, -0.0001780400000000 ] - [ 0.0003038500000000, 0.0021999500000000, -0.0020054800000000 ] - [ 0.0004278400000000, 0.0011980300000000, -0.0008412100000000 ] - [ 0.0001563900000000, 0.0012725700000000, -0.0012429000000000 ] - [ 0.0013509000000000, 0.0010251500000000, 0.0003692800000000 ] - [ -0.0011391700000000, 0.0013648000000000, 0.0013309800000000 ] - [ 0.0074302700000000, -0.0078061800000000, -0.0021590000000000 ] - [ -0.0015617700000000, 0.0018066700000000, 0.0012854600000000 ] - [ -0.0006887200000000, 0.0022102600000000, 0.0018859700000000 ] - [ -0.0003276000000000, 0.0009704400000000, 0.0002157900000000 ] - [ -0.0000597900000000, 0.0002799300000000, 0.0025279600000000 ] - [ -0.0008111700000000, 0.0024093600000000, -0.0005568100000000 ] - [ 0.0007307300000000, 0.0002288400000000, 0.0013499300000000 ] - [ -0.0011821400000000, -0.0022548900000000, 0.0009322300000000 ] - [ 0.0055122100000000, -0.0091022700000000, 0.0057412300000000 ] - [ -0.0013152500000000, -0.0009131000000000, 0.0010340500000000 ] - [ 0.0000561100000000, -0.0023900900000000, 0.0024879400000000 ] - [ -0.0004867400000000, -0.0010398200000000, 0.0009077100000000 ] - [ 0.0004144600000000, -0.0017295000000000, 0.0006042900000000 ] - [ -0.0005531400000000, -0.0014814900000000, 0.0006406000000000 ] - [ 0.0314536500000000, -0.0021762900000000, -0.0018596300000000 ] - [ -0.0016141600000000, -0.0009471900000000, -0.0007356200000000 ] - [ 0.0006895700000000, -0.0017052600000000, -0.0012749600000000 ] - [ 0.0000262900000000, -0.0015367700000000, -0.0010392300000000 ] - [ -0.0028438100000000, -0.0002081600000000, 0.0068096500000000 ] - [ -0.0015452500000000, -0.0001669500000000, -0.0035051500000000 ] - [ 0.0005649800000000, -0.0017948100000000, -0.0008603600000000 ] - [ 0.0002229400000000, -0.0018387000000000, -0.0013323300000000 ] - [ 0.0009602800000000, -0.0011978100000000, -0.0024068400000000 ] - [ -0.0004124700000000, 0.0000378200000000, -0.0024942100000000 ] - [ 0.0521854300000000, -0.0277257000000000, 0.0028792500000000 ] - [ -0.0031004500000000, -0.0001242800000000, -0.0027269100000000 ] - [ 0.0000470800000000, -0.0004921800000000, -0.0019188100000000 ] - [ 0.0001064800000000, -0.0001532400000000, -0.0026773000000000 ] - [ 0.0009014600000000, 0.0010985900000000, -0.0012016400000000 ] - [ -0.0006258500000000, -0.0004058400000000, -0.0037269500000000 ] - [ -0.0010911500000000, -0.0061041500000000, 0.0026242400000000 ] - [ -0.0011295500000000, 0.0009990500000000, -0.0032467700000000 ] - [ 0.0015196500000000, 0.0006554700000000, -0.0016237900000000 ] - [ -0.0007324200000000, -0.0014432700000000, -0.0027994000000000 ] - [ 0.0011162000000000, 0.0010707300000000, -0.0026093200000000 ] - [ -0.0009780800000000, -0.0001039500000000, -0.0026057100000000 ] - [ 0.0013504400000000, 0.0000803400000000, -0.0022759300000000 ] - [ -0.0005783500000000, -0.0001966500000000, -0.0027085700000000 ] - [ 0.1009514800000000, 0.0099990700000000, 0.0336907100000000 ] - [ -0.0043533500000000, 0.0005653800000000, 0.0022923800000000 ] - [ 0.0005729800000000, -0.0004804200000000, 0.0024256600000000 ] - [ -0.0004779800000000, -0.0003939900000000, 0.0024396600000000 ] - [ 0.0017408500000000, 0.0007148000000000, 0.0037803800000000 ] - [ -0.0004962900000000, -0.0005737500000000, 0.0016358500000000 ] - [ -0.0000290600000000, -0.0005051800000000, 0.0027440600000000 ] - [ -0.0000704800000000, -0.0002461700000000, 0.0022619500000000 ] - [ 0.0007747400000000, 0.0023357500000000, 0.0058179800000000 ] - [ -0.0018293900000000, -0.0007934400000000, 0.0002227300000000 ] - [ -0.0000652800000000, -0.0012256800000000, 0.0034564000000000 ] - [ -0.0005931700000000, 0.0003506500000000, 0.0021502200000000 ] - [ 0.0063993600000000, -0.0008211200000000, 0.0075033200000000 ] - [ -0.0020065100000000, 0.0005083300000000, 0.0023752000000000 ] - [ 0.0010092300000000, -0.0016215600000000, 0.0021391800000000 ] - [ -0.0005573000000000, -0.0001099100000000, 0.0023446500000000 ] - [ -0.3150363500000000, -0.0585973300000000, 0.0089119700000000 ] - [ 0.0019389000000000, 0.0021201200000000, 0.0001490200000000 ] - [ -0.0018851200000000, 0.0018216900000000, 0.0002362200000000 ] - [ -0.0010315300000000, 0.0014222700000000, 0.0001204100000000 ] - [ -0.0031445500000000, -0.0009819500000000, -0.0039531800000000 ] - [ -0.0013628700000000, 0.0013962600000000, 0.0023034800000000 ] - [ -0.0015286500000000, 0.0016496700000000, 0.0000993700000000 ] - [ -0.0013410800000000, 0.0014747500000000, 0.0004205900000000 ] - [ -0.0000656400000000, -0.0012030400000000, 0.0006301300000000 ] - [ 0.0020297900000000, -0.0007042800000000, -0.0004979100000000 ] - [ -0.0216221400000000, 0.0571386200000000, 0.0004943500000000 ] - [ 0.0033348500000000, -0.0021538800000000, 0.0001013400000000 ] - [ 0.0015902000000000, -0.0007849400000000, -0.0013911200000000 ] - [ 0.0011319900000000, -0.0010674200000000, 0.0004301800000000 ] - [ 0.0000831300000000, -0.0017482900000000, -0.0012626900000000 ] - [ 0.0020417400000000, -0.0003791900000000, 0.0012510500000000 ] - [ 0.0005814100000000, -0.0007578800000000, -0.0004061700000000 ] - [ 0.0020816600000000, 0.0020792400000000, 0.0002775200000000 ] - [ 0.0005691200000000, 0.0019319600000000, -0.0023864300000000 ] - [ 0.0020814300000000, 0.0007995100000000, -0.0000933600000000 ] - [ -0.0012840700000000, 0.0032903700000000, -0.0012898700000000 ] - [ 0.0023554900000000, 0.0007166400000000, -0.0000324800000000 ] - [ -0.0012835900000000, 0.0022646900000000, 0.0007345200000000 ] - [ 0.0023620800000000, 0.0010928500000000, 0.0000418800000000 ] - [ 0.0021129100000000, 0.0054101500000000, -0.0168424400000000 ] - [ 0.0003585800000000, -0.0027417900000000, 0.0009292200000000 ] - [ -0.0022475000000000, -0.0012072200000000, -0.0004156500000000 ] - [ -0.0010503100000000, -0.0005181400000000, 0.0001847600000000 ] - [ 0.0021209000000000, -0.0032032800000000, -0.0073926100000000 ] - [ 0.0003586300000000, -0.0023886700000000, 0.0007531600000000 ] - [ -0.0022458400000000, -0.0010333800000000, -0.0001902800000000 ] - [ -0.0010523700000000, -0.0012191300000000, 0.0003872900000000 ] - [ 0.0001697300000000, 0.0031665500000000, 0.0043259200000000 ] - [ -0.0002142900000000, 0.0014939200000000, 0.0043762500000000 ] - [ 0.0060828400000000, -0.0072435700000000, -0.0037883100000000 ] - [ 0.0061472200000000, 0.0059702200000000, 0.0067934200000000 ] - [ -0.0003926000000000, 0.0016783900000000, 0.0043826900000000 ] - [ -0.0000179400000000, 0.0019526000000000, 0.0041972100000000 ] - [ -0.0020719800000000, 0.0025547900000000, 0.0052774300000000 ] - [ 0.0006521400000000, 0.0019895400000000, 0.0043476900000000 ] - [ 0.0046354700000000, -0.0159545200000000, 0.0027585400000000 ] - [ 0.0048260500000000, 0.0033471500000000, -0.0052030700000000 ] - [ 0.0002888400000000, 0.0028482400000000, -0.0042689300000000 ] - [ 0.0003528300000000, 0.0016185900000000, -0.0045211600000000 ] - [ 0.0005814900000000, 0.0011016100000000, -0.0055883700000000 ] - [ -0.0003507000000000, 0.0006428000000000, -0.0043676600000000 ] - [ 0.0003679100000000, 0.0021576000000000, -0.0042861800000000 ] - [ 0.0000306700000000, 0.0015817100000000, -0.0040041400000000 ] - [ 0.0113048700000000, 0.0005235600000000, -0.0132886100000000 ] - [ 0.0235923700000000, -0.0081301600000000, 0.0113800100000000 ] - [ 0.0002862400000000, -0.0015605000000000, -0.0042684600000000 ] - [ 0.0002240900000000, -0.0013939800000000, -0.0041605400000000 ] - [ -0.0037097500000000, -0.0036770700000000, 0.0013828200000000 ] - [ 0.0016847500000000, -0.0018769300000000, -0.0046349100000000 ] - [ 0.0001103600000000, -0.0011312000000000, -0.0042575000000000 ] - [ 0.0003338000000000, -0.0014683800000000, -0.0043359400000000 ] - [ -0.0012554000000000, 0.0051966500000000, 0.0087231100000000 ] - [ 0.0008156700000000, -0.0026754300000000, 0.0038726100000000 ] - [ 0.0003052500000000, -0.0044902700000000, 0.0045120900000000 ] - [ 0.0005615300000000, -0.0011967600000000, 0.0041803400000000 ] - [ 0.0009412200000000, -0.0011131600000000, 0.0031492300000000 ] - [ -0.0010546900000000, -0.0021411300000000, 0.0047424100000000 ] - [ -0.0001942400000000, -0.0018170500000000, 0.0041178000000000 ] - [ 0.0001235400000000, -0.0011764900000000, 0.0049200100000000 ]- atom: 65 displacement: [ -0.0099999665458466, 0.0000000000000000, 0.0000258666184075 ] forces: - [ -0.0882784700000000, -0.0527348500000000, 0.0497887100000000 ] - [ 0.0038092400000000, 0.0004997700000000, -0.0009835600000000 ] - [ -0.0001165200000000, 0.0014643200000000, -0.0014376000000000 ] - [ 0.0006054800000000, 0.0018136400000000, -0.0012247800000000 ] - [ 0.0005174200000000, 0.0021297500000000, -0.0018719900000000 ] - [ 0.0002581200000000, 0.0006662700000000, -0.0000827300000000 ] - [ 0.0001289300000000, 0.0016606700000000, -0.0012408000000000 ] - [ 0.0004035800000000, 0.0015878100000000, -0.0008385300000000 ] - [ -0.0019147000000000, 0.0018303600000000, 0.0017101700000000 ] - [ 0.0005799400000000, 0.0014954100000000, 0.0007514500000000 ] - [ -0.0080056400000000, 0.0107104400000000, 0.0042633600000000 ] - [ 0.0009957600000000, 0.0010562900000000, 0.0008019000000000 ] - [ 0.0001251700000000, 0.0006416900000000, 0.0001933400000000 ] - [ -0.0002296900000000, 0.0018877700000000, 0.0018656200000000 ] - [ -0.0005005400000000, 0.0025856500000000, -0.0004519700000000 ] - [ 0.0002577600000000, 0.0004652700000000, 0.0026291800000000 ] - [ -0.0012980800000000, -0.0030980800000000, 0.0007319900000000 ] - [ 0.0006226600000000, -0.0006109500000000, 0.0011525600000000 ] - [ -0.0060701800000000, 0.0062819300000000, -0.0036678100000000 ] - [ 0.0007559100000000, -0.0019397700000000, 0.0010504700000000 ] - [ -0.0006259900000000, -0.0004827700000000, -0.0004075000000000 ] - [ -0.0000704000000000, -0.0018202000000000, 0.0011757500000000 ] - [ -0.0009727200000000, -0.0011306800000000, 0.0014785300000000 ] - [ -0.0000044300000000, -0.0013814800000000, 0.0014397300000000 ] - [ -0.0308621300000000, -0.0011212700000000, -0.0012243800000000 ] - [ 0.0021712300000000, -0.0019122900000000, -0.0013479100000000 ] - [ -0.0001332100000000, -0.0011600000000000, -0.0008070500000000 ] - [ 0.0005338600000000, -0.0013252600000000, -0.0010434000000000 ] - [ 0.0033987100000000, -0.0026562000000000, -0.0088756300000000 ] - [ 0.0021005800000000, -0.0026818800000000, 0.0014151800000000 ] - [ -0.0000067200000000, -0.0010679100000000, -0.0012233400000000 ] - [ 0.0003358400000000, -0.0010258700000000, -0.0007515600000000 ] - [ -0.0007987600000000, 0.0013742300000000, -0.0024935000000000 ] - [ 0.0005748100000000, 0.0001386500000000, -0.0024049800000000 ] - [ -0.0520393200000000, 0.0274083800000000, -0.0077592500000000 ] - [ 0.0032505700000000, 0.0003108000000000, -0.0021668800000000 ] - [ 0.0001126500000000, 0.0006716200000000, -0.0029842500000000 ] - [ 0.0000544800000000, 0.0003307100000000, -0.0022234600000000 ] - [ -0.0007491500000000, -0.0009179500000000, -0.0036966200000000 ] - [ 0.0007882600000000, 0.0005862400000000, -0.0011798200000000 ] - [ 0.0012437000000000, 0.0059765300000000, -0.0075593800000000 ] - [ 0.0012935800000000, -0.0011790700000000, -0.0016519400000000 ] - [ -0.0013602700000000, -0.0008379300000000, -0.0032846500000000 ] - [ 0.0008915200000000, 0.0012459500000000, -0.0021015700000000 ] - [ -0.0009786300000000, -0.0012216700000000, -0.0022871800000000 ] - [ 0.0011349000000000, -0.0000817600000000, -0.0022966800000000 ] - [ -0.0011987700000000, -0.0002679800000000, -0.0026237900000000 ] - [ 0.0007400800000000, 0.0000182800000000, -0.0021930600000000 ] - [ -0.1075397000000000, -0.0119162200000000, -0.0321496100000000 ] - [ 0.0041660800000000, -0.0007364000000000, 0.0026139200000000 ] - [ -0.0007363800000000, 0.0002988800000000, 0.0024731400000000 ] - [ 0.0003178000000000, 0.0002125000000000, 0.0024616200000000 ] - [ -0.0019045300000000, -0.0008924400000000, 0.0011181700000000 ] - [ 0.0003370800000000, 0.0003968100000000, 0.0032595300000000 ] - [ -0.0001339100000000, 0.0003220300000000, 0.0021544000000000 ] - [ -0.0000894100000000, 0.0000644500000000, 0.0026389700000000 ] - [ -0.0009518300000000, -0.0021780700000000, -0.0009421400000000 ] - [ 0.0016545600000000, 0.0009542000000000, 0.0046631900000000 ] - [ -0.0001003500000000, 0.0014101700000000, 0.0014379800000000 ] - [ 0.0004393300000000, -0.0001693100000000, 0.0027543100000000 ] - [ -0.0065605500000000, 0.0009724400000000, -0.0025670700000000 ] - [ 0.0018436300000000, -0.0003278200000000, 0.0025288100000000 ] - [ -0.0011731500000000, 0.0018074400000000, 0.0027626500000000 ] - [ 0.0003953900000000, 0.0002876900000000, 0.0025552000000000 ] - [ 0.3162402700000000, 0.0610494200000000, -0.0016663700000000 ] - [ -0.0046827300000000, 0.0002795100000000, 0.0002015700000000 ] - [ -0.0008670400000000, 0.0005860700000000, 0.0001125900000000 ] - [ -0.0017261200000000, 0.0009821500000000, 0.0002266300000000 ] - [ 0.0003920200000000, 0.0033794300000000, 0.0042899900000000 ] - [ -0.0013946600000000, 0.0010020500000000, -0.0019468600000000 ] - [ -0.0012241700000000, 0.0007533900000000, 0.0002505800000000 ] - [ -0.0014182600000000, 0.0009311400000000, -0.0000710500000000 ] - [ 0.0028257600000000, -0.0011998100000000, -0.0009777400000000 ] - [ 0.0007276900000000, -0.0016962500000000, 0.0001475600000000 ] - [ 0.0246417500000000, -0.0596144500000000, -0.0008913900000000 ] - [ -0.0005725800000000, -0.0002658000000000, -0.0004538500000000 ] - [ 0.0011732700000000, -0.0016157100000000, 0.0010462100000000 ] - [ 0.0016219200000000, -0.0013331800000000, -0.0007760200000000 ] - [ 0.0026764900000000, -0.0006542700000000, 0.0009188200000000 ] - [ 0.0007156700000000, -0.0020242600000000, -0.0015909400000000 ] - [ 0.0022003900000000, 0.0031857400000000, 0.0000585600000000 ] - [ 0.0006743500000000, 0.0003385200000000, -0.0006293600000000 ] - [ 0.0021986600000000, 0.0004680200000000, 0.0020651300000000 ] - [ 0.0006762100000000, 0.0016001800000000, -0.0002570900000000 ] - [ 0.0040698700000000, -0.0008568300000000, 0.0009555300000000 ] - [ 0.0003981600000000, 0.0016891900000000, -0.0003183200000000 ] - [ 0.0040603600000000, 0.0001371400000000, -0.0010885200000000 ] - [ 0.0004042100000000, 0.0013164200000000, -0.0003877900000000 ] - [ -0.0047803400000000, -0.0077331900000000, 0.0171096300000000 ] - [ -0.0031088100000000, 0.0003326100000000, -0.0005871700000000 ] - [ -0.0005052000000000, -0.0011929900000000, 0.0007689300000000 ] - [ -0.0017043900000000, -0.0018775600000000, 0.0001620300000000 ] - [ -0.0048209800000000, 0.0008331700000000, 0.0077776100000000 ] - [ -0.0031079700000000, -0.0000205300000000, -0.0003956800000000 ] - [ -0.0005045000000000, -0.0013668600000000, 0.0005402400000000 ] - [ -0.0017070400000000, -0.0011821900000000, -0.0000390100000000 ] - [ -0.0005042800000000, 0.0002223800000000, 0.0042447800000000 ] - [ -0.0001190600000000, 0.0018982100000000, 0.0041945400000000 ] - [ -0.0063788000000000, 0.0105474300000000, 0.0122648900000000 ] - [ -0.0065027300000000, -0.0025790200000000, 0.0017533700000000 ] - [ 0.0000590800000000, 0.0017114800000000, 0.0041894300000000 ] - [ -0.0003151700000000, 0.0014406400000000, 0.0043740000000000 ] - [ 0.0017358400000000, 0.0008482200000000, 0.0032608600000000 ] - [ -0.0009862800000000, 0.0013990600000000, 0.0042257900000000 ] - [ -0.0043481200000000, 0.0194347300000000, -0.0113952700000000 ] - [ -0.0044824400000000, 0.0000630800000000, -0.0033831400000000 ] - [ 0.0000429000000000, 0.0005410000000000, -0.0043059000000000 ] - [ -0.0000225500000000, 0.0017730800000000, -0.0040504000000000 ] - [ -0.0002477100000000, 0.0022846700000000, -0.0029835000000000 ] - [ 0.0006751500000000, 0.0027480900000000, -0.0041989100000000 ] - [ -0.0000352100000000, 0.0012341900000000, -0.0042845900000000 ] - [ 0.0003010600000000, 0.0018082600000000, -0.0045686600000000 ] - [ -0.0111099900000000, -0.0039576600000000, 0.0047730100000000 ] - [ -0.0228673300000000, 0.0046064000000000, -0.0196740000000000 ] - [ 0.0000467500000000, -0.0018285900000000, -0.0043033000000000 ] - [ 0.0001077600000000, -0.0019931600000000, -0.0044118200000000 ] - [ 0.0040362900000000, 0.0002782000000000, -0.0099637000000000 ] - [ -0.0013485400000000, -0.0015186300000000, -0.0039401300000000 ] - [ 0.0002228200000000, -0.0022573800000000, -0.0043123500000000 ] - [ -0.0000002300000000, -0.0019203500000000, -0.0042367200000000 ] - [ 0.0008831000000000, -0.0085877100000000, -0.0001510200000000 ] - [ -0.0011521400000000, -0.0007103000000000, 0.0046951800000000 ] - [ -0.0006393300000000, 0.0010933800000000, 0.0040606000000000 ] - [ -0.0008983100000000, -0.0021941200000000, 0.0043894800000000 ] - [ -0.0012747800000000, -0.0022746200000000, 0.0054215300000000 ] - [ 0.0007144700000000, -0.0012478700000000, 0.0038293800000000 ] - [ -0.0001384000000000, -0.0015716800000000, 0.0044544900000000 ] - [ -0.0004605100000000, -0.0022106500000000, 0.0036541800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0560588300000000, 0.0813771400000000, -0.0527157600000000 ] - [ -0.0009223800000000, 0.0033563100000000, -0.0013068200000000 ] - [ -0.0001363100000000, -0.0017263300000000, -0.0014943400000000 ] - [ -0.0000063200000000, 0.0001714300000000, -0.0008652100000000 ] - [ 0.0020605300000000, 0.0009708300000000, -0.0052320100000000 ] - [ 0.0004308800000000, 0.0027959200000000, -0.0016813700000000 ] - [ 0.0000039900000000, -0.0003614200000000, -0.0000622400000000 ] - [ 0.0002213500000000, 0.0001618800000000, -0.0006497900000000 ] - [ 0.0006839800000000, -0.0004796500000000, 0.0007632800000000 ] - [ -0.0006708200000000, 0.0004113200000000, 0.0009900300000000 ] - [ -0.0056777700000000, -0.0009673300000000, -0.0069849600000000 ] - [ 0.0001158900000000, 0.0021163000000000, 0.0005531200000000 ] - [ 0.0002261000000000, -0.0004078700000000, 0.0005216400000000 ] - [ -0.0005939300000000, 0.0002323800000000, 0.0003396300000000 ] - [ -0.0010523100000000, 0.0027627100000000, 0.0030099500000000 ] - [ 0.0011644500000000, 0.0019352800000000, 0.0035431700000000 ] - [ 0.0004922400000000, -0.0034376200000000, 0.0018188000000000 ] - [ -0.0012374400000000, -0.0029576900000000, 0.0010092500000000 ] - [ -0.0098763900000000, -0.0052629300000000, 0.0014444700000000 ] - [ 0.0029678800000000, -0.0017015800000000, 0.0008507100000000 ] - [ -0.0003061100000000, -0.0033808700000000, 0.0023469700000000 ] - [ -0.0005889200000000, -0.0023820500000000, 0.0009015100000000 ] - [ 0.0004430700000000, -0.0006343700000000, -0.0007156700000000 ] - [ -0.0006264000000000, -0.0007696200000000, 0.0010516700000000 ] - [ -0.0008361000000000, 0.0486900200000000, 0.0504516000000000 ] - [ -0.0000965300000000, 0.0000626800000000, -0.0004749000000000 ] - [ 0.0000295000000000, -0.0038926600000000, -0.0011888400000000 ] - [ 0.0005402600000000, -0.0027222300000000, -0.0013083900000000 ] - [ -0.0035082200000000, 0.0034171300000000, 0.0084829000000000 ] - [ -0.0005583400000000, 0.0002504000000000, -0.0018795900000000 ] - [ 0.0008376200000000, -0.0034334700000000, -0.0017937900000000 ] - [ 0.0002771800000000, -0.0026184300000000, -0.0013907900000000 ] - [ 0.0003898800000000, -0.0034322600000000, -0.0021961600000000 ] - [ -0.0000256100000000, -0.0012232100000000, -0.0024777300000000 ] - [ -0.0222873700000000, 0.1004049200000000, -0.0049057100000000 ] - [ -0.0008003600000000, 0.0019771000000000, -0.0025010300000000 ] - [ -0.0000423500000000, -0.0019513100000000, -0.0024659600000000 ] - [ 0.0000655500000000, -0.0011824000000000, -0.0025758600000000 ] - [ -0.0000942400000000, 0.0032224300000000, -0.0024323500000000 ] - [ -0.0004549700000000, 0.0016883800000000, -0.0026838100000000 ] - [ -0.0002967100000000, -0.0037632800000000, -0.0001214400000000 ] - [ 0.0002451100000000, 0.0000379500000000, -0.0024647600000000 ] - [ 0.0011004400000000, -0.0023257600000000, -0.0047622800000000 ] - [ -0.0007940900000000, -0.0010479700000000, -0.0029580200000000 ] - [ 0.0007981700000000, -0.0017680600000000, -0.0040226500000000 ] - [ -0.0005254400000000, -0.0002982200000000, -0.0026716900000000 ] - [ -0.0009312400000000, -0.0021808600000000, 0.0003264000000000 ] - [ 0.0006470400000000, -0.0005857400000000, -0.0018743300000000 ] - [ 0.0057639700000000, 0.0430724300000000, 0.0054062100000000 ] - [ -0.0013834100000000, 0.0031034900000000, 0.0018781400000000 ] - [ 0.0000050900000000, -0.0025426500000000, 0.0025183600000000 ] - [ -0.0001386000000000, -0.0016220400000000, 0.0024237500000000 ] - [ 0.0013809900000000, 0.0029990600000000, 0.0032801400000000 ] - [ -0.0012238800000000, 0.0019866600000000, 0.0019264600000000 ] - [ -0.0001467400000000, -0.0019225100000000, 0.0023674300000000 ] - [ -0.0001217100000000, -0.0014482400000000, 0.0024094400000000 ] - [ 0.0038876400000000, -0.0016854900000000, 0.0021487600000000 ] - [ -0.0027328700000000, 0.0012663800000000, 0.0008205600000000 ] - [ -0.0005137500000000, -0.0017617600000000, 0.0030409800000000 ] - [ 0.0010575200000000, -0.0013656400000000, 0.0031783200000000 ] - [ 0.0037010300000000, -0.0019735400000000, 0.0077911100000000 ] - [ -0.0014858700000000, 0.0006803900000000, 0.0024137300000000 ] - [ 0.0000003400000000, -0.0018831700000000, 0.0016918500000000 ] - [ -0.0002255800000000, -0.0006131800000000, 0.0022427500000000 ] - [ -0.0635261100000000, -0.3494340200000000, -0.0199613400000000 ] - [ -0.0004561000000000, 0.0000891800000000, -0.0000478700000000 ] - [ -0.0007569400000000, 0.0042264400000000, 0.0003018500000000 ] - [ -0.0011583200000000, 0.0026755100000000, 0.0003526900000000 ] - [ -0.0035645800000000, -0.0048394900000000, -0.0016251400000000 ] - [ -0.0011793200000000, -0.0001237100000000, 0.0010367300000000 ] - [ -0.0009277900000000, 0.0031405100000000, 0.0005704000000000 ] - [ -0.0011072000000000, 0.0025837700000000, 0.0002532000000000 ] - [ 0.0013791100000000, 0.0011994700000000, -0.0001721700000000 ] - [ 0.0018723600000000, 0.0004627200000000, -0.0003818900000000 ] - [ 0.0594148000000000, 0.0545376600000000, 0.0340606500000000 ] - [ 0.0004384500000000, -0.0042603800000000, 0.0010205100000000 ] - [ 0.0017949300000000, 0.0006719000000000, -0.0000317500000000 ] - [ 0.0015099600000000, 0.0001870200000000, 0.0002275800000000 ] - [ 0.0008282000000000, -0.0041226800000000, -0.0006933100000000 ] - [ 0.0021951300000000, -0.0033877900000000, -0.0018272200000000 ] - [ 0.0006438100000000, 0.0037630300000000, -0.0000397100000000 ] - [ 0.0017788900000000, 0.0022316700000000, 0.0002749800000000 ] - [ 0.0033342700000000, 0.0037596200000000, -0.0051439000000000 ] - [ 0.0005031500000000, 0.0022281900000000, -0.0012500900000000 ] - [ 0.0003127700000000, 0.0042499400000000, -0.0010915000000000 ] - [ 0.0014869400000000, 0.0014239200000000, -0.0001163400000000 ] - [ -0.0006746500000000, 0.0042387100000000, 0.0037224700000000 ] - [ 0.0018656500000000, 0.0014268300000000, 0.0004001500000000 ] - [ 0.0006380400000000, 0.0104235700000000, -0.0194723900000000 ] - [ -0.0001922700000000, -0.0027797100000000, 0.0008364100000000 ] - [ -0.0015426700000000, 0.0010697400000000, 0.0004157600000000 ] - [ -0.0013593600000000, 0.0000145600000000, 0.0002064700000000 ] - [ -0.0079345600000000, 0.0103939700000000, 0.0114503600000000 ] - [ 0.0001608900000000, -0.0027794800000000, 0.0005449100000000 ] - [ -0.0013684700000000, 0.0010663600000000, 0.0000177900000000 ] - [ -0.0020607500000000, 0.0000151600000000, -0.0001392300000000 ] - [ 0.0001239400000000, 0.0040947600000000, 0.0042746900000000 ] - [ -0.0003479800000000, 0.0028069600000000, 0.0041478600000000 ] - [ -0.0075752700000000, -0.0056289700000000, 0.0132960600000000 ] - [ 0.0020062800000000, 0.0018727100000000, 0.0052460700000000 ] - [ -0.0000237600000000, 0.0036942700000000, 0.0044707000000000 ] - [ -0.0002605700000000, 0.0029055300000000, 0.0042170100000000 ] - [ 0.0013748400000000, -0.0030275600000000, -0.0057820900000000 ] - [ -0.0004224600000000, 0.0003629400000000, 0.0040866100000000 ] - [ -0.0132958300000000, 0.0049821700000000, -0.0110548600000000 ] - [ 0.0049924200000000, 0.0032986500000000, -0.0047921700000000 ] - [ 0.0006368100000000, 0.0044721500000000, -0.0038907700000000 ] - [ -0.0006901300000000, 0.0030895700000000, -0.0038567900000000 ] - [ -0.0006735600000000, 0.0011626000000000, -0.0048226800000000 ] - [ 0.0017752800000000, 0.0026184500000000, -0.0022485100000000 ] - [ 0.0001927200000000, 0.0026360900000000, -0.0043037200000000 ] - [ -0.0001511400000000, 0.0027570600000000, -0.0051010900000000 ] - [ 0.0008119200000000, -0.0057829400000000, -0.0074602900000000 ] - [ -0.0071264300000000, -0.0142732300000000, -0.0072461400000000 ] - [ 0.0002543900000000, 0.0000947800000000, -0.0042317100000000 ] - [ 0.0002025100000000, 0.0001387200000000, -0.0042772000000000 ] - [ -0.0020329800000000, -0.0058830900000000, -0.0024880600000000 ] - [ 0.0008655400000000, -0.0038678800000000, -0.0037192500000000 ] - [ 0.0002520100000000, 0.0000857900000000, -0.0042274500000000 ] - [ 0.0002008800000000, -0.0004406100000000, -0.0042970500000000 ] - [ 0.0053751500000000, 0.0153442900000000, 0.0087178400000000 ] - [ -0.0008273000000000, -0.0017949700000000, 0.0037988600000000 ] - [ -0.0025302500000000, 0.0099477200000000, 0.0028574100000000 ] - [ 0.0005814900000000, -0.0009990000000000, 0.0040269000000000 ] - [ 0.0005557000000000, -0.0001446700000000, 0.0042377000000000 ] - [ -0.0011881600000000, -0.0015216300000000, 0.0041291800000000 ] - [ -0.0004884500000000, -0.0018751600000000, 0.0044273500000000 ] - [ 0.0004067200000000, -0.0009152200000000, 0.0050816500000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0530208200000000, -0.0770910200000000, 0.0485025800000000 ] - [ 0.0014792100000000, -0.0004926400000000, -0.0007750900000000 ] - [ 0.0006915500000000, 0.0045824900000000, -0.0005963900000000 ] - [ 0.0005672200000000, 0.0026911700000000, -0.0012178500000000 ] - [ -0.0015329800000000, 0.0018927200000000, 0.0031953400000000 ] - [ 0.0001303500000000, 0.0000656400000000, -0.0004011100000000 ] - [ 0.0005539400000000, 0.0032243900000000, -0.0020228700000000 ] - [ 0.0003389100000000, 0.0027001500000000, -0.0014306900000000 ] - [ -0.0012468900000000, 0.0033418100000000, 0.0013207500000000 ] - [ 0.0001114000000000, 0.0024538800000000, 0.0010909200000000 ] - [ 0.0051495400000000, 0.0038404100000000, 0.0091050600000000 ] - [ -0.0006776500000000, 0.0007425500000000, 0.0015302000000000 ] - [ -0.0007827100000000, 0.0032699000000000, 0.0015594000000000 ] - [ 0.0000328200000000, 0.0026317700000000, 0.0017434900000000 ] - [ 0.0004987100000000, 0.0000899300000000, -0.0009319800000000 ] - [ -0.0017304200000000, 0.0009248400000000, -0.0014677700000000 ] - [ -0.0010481100000000, 0.0005686700000000, 0.0002614300000000 ] - [ 0.0006755400000000, 0.0000999500000000, 0.0010744500000000 ] - [ 0.0093621600000000, 0.0024186700000000, 0.0006372300000000 ] - [ -0.0035314100000000, -0.0011544200000000, 0.0012317100000000 ] - [ -0.0002542800000000, 0.0005202700000000, -0.0002676400000000 ] - [ 0.0000298600000000, -0.0004738000000000, 0.0011814300000000 ] - [ -0.0010035600000000, -0.0022278200000000, 0.0028063900000000 ] - [ 0.0000681800000000, -0.0020948900000000, 0.0010310200000000 ] - [ 0.0015171000000000, -0.0518176000000000, -0.0518275400000000 ] - [ 0.0006549700000000, -0.0029235000000000, -0.0016066300000000 ] - [ 0.0005221800000000, 0.0010275200000000, -0.0008915700000000 ] - [ 0.0000208200000000, -0.0001380100000000, -0.0007743300000000 ] - [ 0.0040587600000000, -0.0062992500000000, -0.0105598100000000 ] - [ 0.0011172000000000, -0.0031093300000000, -0.0002051200000000 ] - [ -0.0002799800000000, 0.0005740900000000, -0.0002889900000000 ] - [ 0.0002814800000000, -0.0002416800000000, -0.0006905600000000 ] - [ -0.0002274800000000, 0.0036047400000000, -0.0027023500000000 ] - [ 0.0001907400000000, 0.0014028200000000, -0.0024208500000000 ] - [ 0.0250945600000000, -0.1079325000000000, 0.0002253400000000 ] - [ 0.0009580100000000, -0.0018033100000000, -0.0023983900000000 ] - [ 0.0002049500000000, 0.0021314400000000, -0.0024343500000000 ] - [ 0.0000957500000000, 0.0013635600000000, -0.0023232700000000 ] - [ 0.0002573000000000, -0.0030506900000000, -0.0024663400000000 ] - [ 0.0006199100000000, -0.0015148800000000, -0.0022165500000000 ] - [ 0.0004435800000000, 0.0036079900000000, -0.0047755800000000 ] - [ -0.0000776300000000, -0.0002154300000000, -0.0024327500000000 ] - [ -0.0009452100000000, 0.0021492700000000, -0.0001465200000000 ] - [ 0.0009584100000000, 0.0008637300000000, -0.0019405000000000 ] - [ -0.0006290800000000, 0.0015915500000000, -0.0008847200000000 ] - [ 0.0006894900000000, 0.0001211900000000, -0.0022272200000000 ] - [ 0.0010860700000000, 0.0020119900000000, -0.0052293900000000 ] - [ -0.0004844200000000, 0.0004086000000000, -0.0030265400000000 ] - [ -0.0056604900000000, -0.0431634100000000, -0.0004092400000000 ] - [ 0.0012167700000000, -0.0032883200000000, 0.0030189000000000 ] - [ -0.0001696100000000, 0.0023637700000000, 0.0023808000000000 ] - [ -0.0000231200000000, 0.0014451900000000, 0.0024757700000000 ] - [ -0.0015445800000000, -0.0031858700000000, 0.0016195600000000 ] - [ 0.0010633900000000, -0.0021717300000000, 0.0029752900000000 ] - [ -0.0000153500000000, 0.0017450400000000, 0.0025312600000000 ] - [ -0.0000405800000000, 0.0012709300000000, 0.0024909000000000 ] - [ -0.0040632900000000, 0.0018813700000000, 0.0027410000000000 ] - [ 0.0025652200000000, -0.0010882600000000, 0.0040733900000000 ] - [ 0.0003528000000000, 0.0019491700000000, 0.0018542900000000 ] - [ -0.0012079400000000, 0.0015458700000000, 0.0017267000000000 ] - [ -0.0038677700000000, 0.0021532600000000, -0.0028912300000000 ] - [ 0.0013256100000000, -0.0004995800000000, 0.0024834400000000 ] - [ -0.0001635800000000, 0.0020698500000000, 0.0032104900000000 ] - [ 0.0000666200000000, 0.0007930000000000, 0.0026575100000000 ] - [ 0.0561332900000000, 0.3592626700000000, 0.0220201600000000 ] - [ -0.0022962900000000, 0.0023175700000000, 0.0003979100000000 ] - [ -0.0019949200000000, -0.0018160800000000, 0.0000486600000000 ] - [ -0.0016006800000000, -0.0002728400000000, -0.0000042500000000 ] - [ 0.0008055600000000, 0.0072513500000000, 0.0019599700000000 ] - [ -0.0015791300000000, 0.0025288500000000, -0.0006860500000000 ] - [ -0.0018277200000000, -0.0007386600000000, -0.0002214100000000 ] - [ -0.0016520100000000, -0.0001802000000000, 0.0000942200000000 ] - [ 0.0013827000000000, -0.0036029000000000, -0.0001825500000000 ] - [ 0.0008824900000000, -0.0028690100000000, 0.0000313200000000 ] - [ -0.0575277800000000, -0.0581838600000000, -0.0350354500000000 ] - [ 0.0023219500000000, 0.0018569500000000, -0.0013700800000000 ] - [ 0.0009641200000000, -0.0030760800000000, -0.0003145800000000 ] - [ 0.0012433600000000, -0.0025918500000000, -0.0005749200000000 ] - [ 0.0019263600000000, 0.0017274600000000, 0.0003440900000000 ] - [ 0.0005601700000000, 0.0009888600000000, 0.0014836600000000 ] - [ 0.0021079300000000, -0.0013611800000000, -0.0003064600000000 ] - [ 0.0009768400000000, 0.0001728700000000, -0.0006260300000000 ] - [ -0.0005821100000000, -0.0013647500000000, 0.0048286200000000 ] - [ 0.0022509200000000, 0.0001688700000000, 0.0009000100000000 ] - [ 0.0024459800000000, -0.0018416700000000, 0.0007445100000000 ] - [ 0.0012641900000000, 0.0009785300000000, -0.0002346100000000 ] - [ 0.0034537900000000, -0.0018536200000000, -0.0040869000000000 ] - [ 0.0008916800000000, 0.0009809100000000, -0.0007497000000000 ] - [ -0.0032984200000000, -0.0127971600000000, 0.0197303800000000 ] - [ -0.0025644600000000, 0.0003712500000000, -0.0004874200000000 ] - [ -0.0012117100000000, -0.0034748500000000, -0.0000618000000000 ] - [ -0.0013973800000000, -0.0024177900000000, 0.0001406100000000 ] - [ 0.0051499600000000, -0.0128276100000000, -0.0110178400000000 ] - [ -0.0029163700000000, 0.0003717000000000, -0.0001961500000000 ] - [ -0.0013830500000000, -0.0034782300000000, 0.0003292400000000 ] - [ -0.0007004200000000, -0.0024173100000000, 0.0004861100000000 ] - [ -0.0004553700000000, -0.0007041300000000, 0.0042975600000000 ] - [ 0.0000143600000000, 0.0005834300000000, 0.0044217300000000 ] - [ 0.0072572500000000, 0.0090123500000000, -0.0047319300000000 ] - [ -0.0023524500000000, 0.0015259100000000, 0.0033179700000000 ] - [ -0.0003067200000000, -0.0003032100000000, 0.0041025200000000 ] - [ -0.0000721300000000, 0.0004837700000000, 0.0043543600000000 ] - [ -0.0017112300000000, 0.0064351400000000, 0.0144202600000000 ] - [ 0.0000920800000000, 0.0030314000000000, 0.0044847300000000 ] - [ 0.0135068000000000, -0.0015622300000000, 0.0024083200000000 ] - [ -0.0046596300000000, 0.0000905900000000, -0.0037884000000000 ] - [ -0.0003046600000000, -0.0010903800000000, -0.0046835600000000 ] - [ 0.0010190200000000, 0.0003013300000000, -0.0047123100000000 ] - [ 0.0010063700000000, 0.0022231900000000, -0.0037496500000000 ] - [ -0.0014493300000000, 0.0007600100000000, -0.0063254500000000 ] - [ 0.0001384700000000, 0.0007546800000000, -0.0042680100000000 ] - [ 0.0004848800000000, 0.0006318000000000, -0.0034746500000000 ] - [ -0.0004490800000000, 0.0024109000000000, -0.0011221600000000 ] - [ 0.0073525800000000, 0.0109472600000000, -0.0013722900000000 ] - [ 0.0000762600000000, -0.0034845500000000, -0.0043388500000000 ] - [ 0.0001294500000000, -0.0035268600000000, -0.0042948700000000 ] - [ 0.0023657400000000, 0.0025018300000000, -0.0060708300000000 ] - [ -0.0005317100000000, 0.0004799300000000, -0.0048543700000000 ] - [ 0.0000799900000000, -0.0034767700000000, -0.0043439500000000 ] - [ 0.0001325000000000, -0.0029511400000000, -0.0042757400000000 ] - [ -0.0055950900000000, -0.0185113200000000, -0.0000873500000000 ] - [ 0.0004924000000000, -0.0015990900000000, 0.0047720000000000 ] - [ 0.0022254900000000, -0.0134303800000000, 0.0057213200000000 ] - [ -0.0009208300000000, -0.0023917900000000, 0.0045461000000000 ] - [ -0.0008856700000000, -0.0032490200000000, 0.0043345200000000 ] - [ 0.0008551900000000, -0.0018720900000000, 0.0044429300000000 ] - [ 0.0001573200000000, -0.0015138500000000, 0.0041457500000000 ] - [ -0.0007432700000000, -0.0024761600000000, 0.0034867200000000 ]- atom: 65 displacement: [ -0.0038741337366519, 0.0000000000000000, 0.0092190611122031 ] forces: - [ -0.0789491900000000, -0.0611978500000000, 0.0879932300000000 ] - [ 0.0004367200000000, 0.0018711600000000, -0.0005506100000000 ] - [ 0.0000478500000000, 0.0012072700000000, -0.0011435400000000 ] - [ 0.0002909600000000, 0.0013952700000000, -0.0010184500000000 ] - [ 0.0043305900000000, 0.0004710600000000, -0.0130122900000000 ] - [ -0.0004145900000000, 0.0010431200000000, -0.0014364900000000 ] - [ 0.0004784600000000, 0.0013749600000000, -0.0011832300000000 ] - [ 0.0002462300000000, 0.0014204800000000, -0.0010588400000000 ] - [ -0.0015229200000000, 0.0032509200000000, 0.0020300300000000 ] - [ 0.0003793700000000, 0.0019114500000000, 0.0005669800000000 ] - [ -0.0009961700000000, 0.0020220800000000, 0.0018256700000000 ] - [ 0.0003428200000000, 0.0010384200000000, 0.0003993900000000 ] - [ 0.0017391000000000, -0.0014630200000000, -0.0005936100000000 ] - [ -0.0007824600000000, 0.0010671900000000, 0.0017231700000000 ] - [ 0.0003354000000000, 0.0024001800000000, 0.0009682000000000 ] - [ -0.0009540500000000, 0.0020667100000000, 0.0021044300000000 ] - [ -0.0008180700000000, -0.0029147100000000, 0.0041679000000000 ] - [ 0.0002418200000000, -0.0007705100000000, 0.0021429800000000 ] - [ -0.0024497700000000, -0.0038647500000000, 0.0025214600000000 ] - [ -0.0001364800000000, -0.0017579700000000, 0.0016818100000000 ] - [ -0.0000360700000000, 0.0003496600000000, -0.0021472900000000 ] - [ -0.0005890200000000, -0.0023279600000000, -0.0002034200000000 ] - [ 0.0000407800000000, -0.0011868600000000, 0.0003428700000000 ] - [ -0.0005476400000000, -0.0006415500000000, 0.0000592800000000 ] - [ -0.0123981600000000, 0.0500228700000000, 0.1495372600000000 ] - [ 0.0008903800000000, -0.0009736100000000, -0.0004572200000000 ] - [ 0.0001610500000000, -0.0014729100000000, -0.0004217800000000 ] - [ 0.0003764700000000, -0.0014614500000000, -0.0009191400000000 ] - [ 0.0055419400000000, -0.0024230700000000, -0.0119135900000000 ] - [ -0.0001410000000000, -0.0020195600000000, -0.0017252800000000 ] - [ 0.0003789900000000, -0.0014417200000000, -0.0015727300000000 ] - [ 0.0001849100000000, -0.0014433700000000, -0.0011722800000000 ] - [ -0.0004098500000000, 0.0004707600000000, -0.0017874200000000 ] - [ 0.0005293000000000, -0.0001314600000000, -0.0021358100000000 ] - [ -0.0147602200000000, 0.0069065600000000, 0.0276633300000000 ] - [ 0.0012746400000000, -0.0001311600000000, -0.0015929200000000 ] - [ 0.0005171800000000, -0.0000697800000000, -0.0035899900000000 ] - [ -0.0003056300000000, 0.0002795700000000, -0.0026867800000000 ] - [ 0.0014994100000000, 0.0001000200000000, -0.0049890400000000 ] - [ -0.0012527000000000, 0.0005419000000000, -0.0029658600000000 ] - [ 0.0019744900000000, 0.0070632900000000, -0.0081435600000000 ] - [ -0.0003135300000000, 0.0001334500000000, -0.0025258100000000 ] - [ -0.0002912800000000, -0.0009666000000000, -0.0026163100000000 ] - [ -0.0000463100000000, -0.0001552700000000, -0.0028047700000000 ] - [ 0.0026599800000000, -0.0114191800000000, -0.0050889600000000 ] - [ 0.0002638300000000, -0.0004356700000000, -0.0028095500000000 ] - [ 0.0003743600000000, 0.0012324300000000, -0.0011766000000000 ] - [ 0.0000970200000000, 0.0000754500000000, -0.0022168500000000 ] - [ -0.0105049000000000, 0.0008907400000000, 0.0347582200000000 ] - [ 0.0026466500000000, -0.0014209400000000, 0.0036975400000000 ] - [ -0.0004532400000000, -0.0001460400000000, 0.0029629400000000 ] - [ 0.0002459200000000, 0.0000539400000000, 0.0026069800000000 ] - [ 0.0008269400000000, 0.0001364700000000, 0.0009084100000000 ] - [ -0.0027268500000000, 0.0009431900000000, -0.0001024900000000 ] - [ 0.0002263600000000, -0.0002270700000000, 0.0018127500000000 ] - [ -0.0004507100000000, -0.0002835100000000, 0.0022816500000000 ] - [ 0.0091718400000000, -0.0066286100000000, 0.0016194700000000 ] - [ -0.0017342200000000, -0.0006231000000000, 0.0049941300000000 ] - [ 0.0000833600000000, -0.0000563800000000, 0.0029459500000000 ] - [ 0.0000650100000000, 0.0000886100000000, 0.0027924200000000 ] - [ -0.0042407300000000, 0.0038623200000000, -0.0047382100000000 ] - [ 0.0006671000000000, 0.0000069500000000, 0.0007993500000000 ] - [ -0.0002534200000000, 0.0001545200000000, 0.0022118700000000 ] - [ -0.0000639700000000, 0.0001293000000000, 0.0021960600000000 ] - [ 0.1224702800000000, 0.0006298500000000, -0.3270548300000000 ] - [ -0.0026858400000000, 0.0006410900000000, -0.0013309000000000 ] - [ -0.0011229100000000, 0.0010809500000000, -0.0002800600000000 ] - [ -0.0015624500000000, 0.0012806600000000, 0.0000067500000000 ] - [ -0.0044771600000000, 0.0003944100000000, 0.0082805200000000 ] - [ 0.0005793400000000, 0.0019194200000000, 0.0012482800000000 ] - [ -0.0013858600000000, 0.0013922700000000, 0.0004676000000000 ] - [ -0.0011664400000000, 0.0011704900000000, 0.0003505500000000 ] - [ 0.0026732300000000, -0.0011985300000000, -0.0024128700000000 ] - [ 0.0008268300000000, -0.0015852800000000, -0.0002976600000000 ] - [ 0.0110211400000000, 0.0081272000000000, -0.0051785800000000 ] - [ 0.0008749800000000, 0.0002614900000000, -0.0001923000000000 ] - [ 0.0001822600000000, -0.0012324400000000, 0.0027853300000000 ] - [ 0.0020262700000000, -0.0008840700000000, -0.0002307800000000 ] - [ 0.0008730500000000, -0.0014682600000000, 0.0003170300000000 ] - [ 0.0024305000000000, -0.0030478200000000, -0.0002859300000000 ] - [ -0.0003611800000000, 0.0065771200000000, -0.0031358700000000 ] - [ 0.0011777100000000, 0.0018586600000000, -0.0011470900000000 ] - [ 0.0014724300000000, 0.0007948300000000, -0.0023619400000000 ] - [ 0.0015195900000000, 0.0009421800000000, -0.0010031900000000 ] - [ 0.0032716200000000, -0.0031858200000000, 0.0014340600000000 ] - [ 0.0011990100000000, 0.0008612000000000, 0.0009186800000000 ] - [ 0.0013834600000000, 0.0016333400000000, 0.0006387400000000 ] - [ 0.0011343500000000, 0.0011918000000000, 0.0008911200000000 ] - [ -0.0095711100000000, -0.0139978500000000, 0.0292976300000000 ] - [ -0.0015173400000000, -0.0009476700000000, 0.0004707700000000 ] - [ -0.0013761300000000, -0.0010567600000000, 0.0003709400000000 ] - [ -0.0013070100000000, -0.0011766100000000, 0.0002163600000000 ] - [ -0.0182760600000000, 0.0177056000000000, 0.0258436200000000 ] - [ -0.0013470700000000, -0.0013550000000000, 0.0005423400000000 ] - [ -0.0015854500000000, -0.0014885000000000, 0.0002812700000000 ] - [ -0.0014950100000000, -0.0012246500000000, 0.0001383500000000 ] - [ -0.0006827400000000, 0.0000148400000000, 0.0041389400000000 ] - [ -0.0000197000000000, 0.0016442900000000, 0.0040527200000000 ] - [ -0.0094916100000000, 0.0133522400000000, 0.0115963100000000 ] - [ -0.0000632600000000, 0.0017332300000000, 0.0054216900000000 ] - [ 0.0005230100000000, 0.0035058300000000, 0.0043115900000000 ] - [ -0.0003845800000000, 0.0018152600000000, 0.0045636100000000 ] - [ 0.0008871000000000, -0.0099535300000000, 0.0133025900000000 ] - [ -0.0001591700000000, 0.0016323400000000, 0.0041299400000000 ] - [ 0.0059458000000000, -0.0003315500000000, -0.0089804100000000 ] - [ -0.0051924700000000, -0.0006374800000000, -0.0035341900000000 ] - [ 0.0002516300000000, 0.0020254600000000, -0.0041968800000000 ] - [ 0.0000222400000000, 0.0018032000000000, -0.0042372100000000 ] - [ -0.0016719100000000, 0.0019325500000000, -0.0014728600000000 ] - [ 0.0038186500000000, 0.0056507600000000, 0.0004947900000000 ] - [ 0.0000784800000000, 0.0015200900000000, -0.0041805600000000 ] - [ 0.0002560300000000, 0.0014914200000000, -0.0043719500000000 ] - [ -0.0114049800000000, -0.0064135200000000, -0.0047066700000000 ] - [ 0.0054465300000000, -0.0023754900000000, -0.0137801200000000 ] - [ 0.0001180300000000, -0.0011174000000000, -0.0046028500000000 ] - [ 0.0002126000000000, -0.0017374500000000, -0.0046239900000000 ] - [ 0.0033938000000000, 0.0010617900000000, -0.0004950000000000 ] - [ -0.0006798600000000, -0.0015827200000000, -0.0021857000000000 ] - [ 0.0002558600000000, -0.0021125600000000, -0.0040335400000000 ] - [ 0.0000560000000000, -0.0016272500000000, -0.0039628700000000 ] - [ 0.0045813900000000, -0.0004627300000000, -0.0056541300000000 ] - [ -0.0016022200000000, -0.0012011100000000, 0.0030627200000000 ] - [ -0.0003431600000000, -0.0012077400000000, 0.0044408800000000 ] - [ -0.0001078700000000, -0.0015341300000000, 0.0040047400000000 ] - [ -0.0016743900000000, -0.0014652000000000, 0.0076879900000000 ] - [ 0.0010970100000000, -0.0020574400000000, 0.0051234000000000 ] - [ -0.0003615600000000, -0.0020066100000000, 0.0047804300000000 ] - [ -0.0000077300000000, -0.0018993500000000, 0.0045036600000000 ]- atom: 65 displacement: [ 0.0038741337366519, 0.0000000000000000, -0.0092190611122031 ] forces: - [ 0.0836637200000000, 0.0681938400000000, -0.0931013900000000 ] - [ 0.0001204200000000, 0.0009914500000000, -0.0015259000000000 ] - [ 0.0005115700000000, 0.0016512600000000, -0.0009439400000000 ] - [ 0.0002718400000000, 0.0014658300000000, -0.0010647000000000 ] - [ -0.0038208700000000, 0.0023662300000000, 0.0109568100000000 ] - [ 0.0009782700000000, 0.0018169700000000, -0.0006472200000000 ] - [ 0.0000824400000000, 0.0014847100000000, -0.0008989300000000 ] - [ 0.0003152400000000, 0.0014401300000000, -0.0010214400000000 ] - [ 0.0009566300000000, -0.0003905300000000, 0.0000502000000000 ] - [ -0.0009405300000000, 0.0009516900000000, 0.0015136000000000 ] - [ 0.0004384500000000, 0.0008413500000000, 0.0002329800000000 ] - [ -0.0009053400000000, 0.0018214100000000, 0.0016826100000000 ] - [ -0.0022997200000000, 0.0043097800000000, 0.0026721500000000 ] - [ 0.0002185900000000, 0.0017934700000000, 0.0003589100000000 ] - [ -0.0008929900000000, 0.0004676200000000, 0.0011170400000000 ] - [ 0.0003926200000000, 0.0007925300000000, -0.0000172800000000 ] - [ 0.0002496700000000, 0.0000504600000000, -0.0020753700000000 ] - [ -0.0008038300000000, -0.0020883700000000, -0.0000566100000000 ] - [ 0.0018710800000000, 0.0009960300000000, -0.0004209300000000 ] - [ -0.0004166300000000, -0.0011026500000000, 0.0004018400000000 ] - [ -0.0005353400000000, -0.0032153700000000, 0.0042180400000000 ] - [ 0.0000280500000000, -0.0005266700000000, 0.0022845300000000 ] - [ -0.0005961600000000, -0.0016687000000000, 0.0017407000000000 ] - [ -0.0000126700000000, -0.0022183500000000, 0.0020233700000000 ] - [ 0.0133157900000000, -0.0492691900000000, -0.1430945400000000 ] - [ -0.0003267200000000, -0.0018849900000000, -0.0016219700000000 ] - [ 0.0003999600000000, -0.0013896100000000, -0.0016577600000000 ] - [ 0.0001874100000000, -0.0013989400000000, -0.0011616100000000 ] - [ -0.0049929000000000, -0.0004537500000000, 0.0098526700000000 ] - [ 0.0007033800000000, -0.0008400700000000, -0.0003640600000000 ] - [ 0.0001814200000000, -0.0014166600000000, -0.0005102500000000 ] - [ 0.0003741500000000, -0.0014161800000000, -0.0009113200000000 ] - [ 0.0005743100000000, -0.0002989300000000, -0.0031076700000000 ] - [ -0.0003649200000000, 0.0003079600000000, -0.0027614700000000 ] - [ 0.0148092500000000, -0.0061958300000000, -0.0325070500000000 ] - [ -0.0011151700000000, 0.0003103000000000, -0.0033024400000000 ] - [ -0.0003581300000000, 0.0002508300000000, -0.0013152500000000 ] - [ 0.0004668100000000, -0.0001011900000000, -0.0022123800000000 ] - [ -0.0013385700000000, 0.0000831300000000, 0.0000855700000000 ] - [ 0.0014150000000000, -0.0003626200000000, -0.0019351400000000 ] - [ -0.0018277200000000, -0.0071801200000000, 0.0031980800000000 ] - [ 0.0004729600000000, -0.0003079800000000, -0.0023759200000000 ] - [ 0.0004479800000000, 0.0007907500000000, -0.0022879200000000 ] - [ 0.0002030900000000, -0.0000304400000000, -0.0020978500000000 ] - [ -0.0025090200000000, 0.0112344800000000, 0.0001590600000000 ] - [ -0.0001010200000000, 0.0002554400000000, -0.0020894700000000 ] - [ -0.0002105900000000, -0.0014009000000000, -0.0037157500000000 ] - [ 0.0000643700000000, -0.0002530000000000, -0.0026821600000000 ] - [ 0.0108138900000000, -0.0008678600000000, -0.0295896000000000 ] - [ -0.0028170200000000, 0.0012411000000000, 0.0011991000000000 ] - [ 0.0002884000000000, -0.0000311400000000, 0.0019342900000000 ] - [ -0.0004057600000000, -0.0002321800000000, 0.0022929600000000 ] - [ -0.0009841500000000, -0.0003195600000000, 0.0039930500000000 ] - [ 0.0025545500000000, -0.0011216900000000, 0.0049943000000000 ] - [ -0.0003889000000000, 0.0000473900000000, 0.0030837600000000 ] - [ 0.0002934000000000, 0.0001020500000000, 0.0026199000000000 ] - [ -0.0093018500000000, 0.0067634800000000, 0.0032674400000000 ] - [ 0.0015559800000000, 0.0007978100000000, -0.0001010200000000 ] - [ -0.0002475000000000, 0.0002350700000000, 0.0019547500000000 ] - [ -0.0002202900000000, 0.0000911200000000, 0.0021108600000000 ] - [ 0.0040767000000000, -0.0037049200000000, 0.0096464600000000 ] - [ -0.0008322200000000, 0.0001687900000000, 0.0040943900000000 ] - [ 0.0000948800000000, 0.0000310700000000, 0.0026890200000000 ] - [ -0.0000954100000000, 0.0000509700000000, 0.0027027000000000 ] - [ -0.1302046100000000, -0.0070166300000000, 0.3213367900000000 ] - [ -0.0000641200000000, 0.0017650200000000, 0.0016771100000000 ] - [ -0.0016287800000000, 0.0013276000000000, 0.0006298300000000 ] - [ -0.0011945100000000, 0.0011234000000000, 0.0003416700000000 ] - [ 0.0017103200000000, 0.0020072500000000, -0.0079390100000000 ] - [ -0.0033320300000000, 0.0004863000000000, -0.0008921000000000 ] - [ -0.0013662400000000, 0.0010109400000000, -0.0001179000000000 ] - [ -0.0015906800000000, 0.0012354900000000, -0.0000009600000000 ] - [ 0.0000824300000000, -0.0012100200000000, 0.0020591700000000 ] - [ 0.0019267300000000, -0.0008208900000000, -0.0000547300000000 ] - [ -0.0081521600000000, -0.0102642700000000, 0.0050075300000000 ] - [ 0.0018771500000000, -0.0026719900000000, -0.0001544700000000 ] - [ 0.0025750300000000, -0.0011715300000000, -0.0031267800000000 ] - [ 0.0007247800000000, -0.0015202800000000, -0.0001154900000000 ] - [ 0.0018767700000000, -0.0009374700000000, -0.0006650800000000 ] - [ 0.0003248600000000, 0.0006376600000000, -0.0000653900000000 ] - [ 0.0031264000000000, -0.0041341500000000, 0.0027731900000000 ] - [ 0.0015759000000000, 0.0005539300000000, 0.0007926200000000 ] - [ 0.0012849800000000, 0.0016081000000000, 0.0020026200000000 ] - [ 0.0012325800000000, 0.0014627700000000, 0.0006488200000000 ] - [ -0.0004877900000000, 0.0056134500000000, -0.0017717900000000 ] - [ 0.0015551900000000, 0.0015443100000000, -0.0012673700000000 ] - [ 0.0013751900000000, 0.0007672400000000, -0.0009907400000000 ] - [ 0.0016235300000000, 0.0012148000000000, -0.0012394800000000 ] - [ 0.0069531200000000, 0.0117851100000000, -0.0290357600000000 ] - [ -0.0012349800000000, -0.0014571100000000, -0.0001194600000000 ] - [ -0.0013779200000000, -0.0013499000000000, -0.0000177100000000 ] - [ -0.0014465600000000, -0.0012264100000000, 0.0001320900000000 ] - [ 0.0155625000000000, -0.0199625100000000, -0.0252138700000000 ] - [ -0.0014037400000000, -0.0010539400000000, -0.0001897200000000 ] - [ -0.0011691100000000, -0.0009201200000000, 0.0000686800000000 ] - [ -0.0012626600000000, -0.0011785100000000, 0.0002104300000000 ] - [ 0.0003508400000000, 0.0033697800000000, 0.0044322300000000 ] - [ -0.0003118800000000, 0.0017454200000000, 0.0045179700000000 ] - [ 0.0093084600000000, -0.0100814100000000, -0.0031093900000000 ] - [ -0.0002814800000000, 0.0016571200000000, 0.0031447100000000 ] - [ -0.0008518900000000, -0.0001104000000000, 0.0042616900000000 ] - [ 0.0000531100000000, 0.0015761900000000, 0.0040081400000000 ] - [ -0.0011931800000000, 0.0132732700000000, -0.0046080200000000 ] - [ -0.0001731800000000, 0.0017578900000000, 0.0044414100000000 ] - [ -0.0055799600000000, 0.0036771300000000, 0.0004469600000000 ] - [ 0.0055186600000000, 0.0040375300000000, -0.0050461300000000 ] - [ 0.0000773300000000, 0.0013664500000000, -0.0043736500000000 ] - [ 0.0003070100000000, 0.0015884100000000, -0.0043324400000000 ] - [ 0.0019977200000000, 0.0014567200000000, -0.0070948800000000 ] - [ -0.0034940300000000, -0.0022585200000000, -0.0090536400000000 ] - [ 0.0002512800000000, 0.0018699400000000, -0.0043917600000000 ] - [ 0.0000763400000000, 0.0018977700000000, -0.0042018700000000 ] - [ 0.0116074700000000, 0.0029942000000000, -0.0038559900000000 ] - [ -0.0052371400000000, -0.0010020200000000, 0.0051386400000000 ] - [ 0.0002119100000000, -0.0022726800000000, -0.0039694900000000 ] - [ 0.0001183600000000, -0.0016513500000000, -0.0039491600000000 ] - [ -0.0030816500000000, -0.0044590100000000, -0.0081208100000000 ] - [ 0.0010151700000000, -0.0018095900000000, -0.0063839500000000 ] - [ 0.0000748000000000, -0.0012788300000000, -0.0045368300000000 ] - [ 0.0002757600000000, -0.0017643200000000, -0.0046101600000000 ] - [ -0.0049202800000000, -0.0029672100000000, 0.0141846800000000 ] - [ 0.0012653900000000, -0.0021874000000000, 0.0055019400000000 ] - [ 0.0000197100000000, -0.0021969900000000, 0.0041316900000000 ] - [ -0.0002242000000000, -0.0018557100000000, 0.0045656900000000 ] - [ 0.0013426300000000, -0.0019188100000000, 0.0008919500000000 ] - [ -0.0014315900000000, -0.0013332500000000, 0.0034502700000000 ] - [ 0.0000321000000000, -0.0013856700000000, 0.0037931100000000 ] - [ -0.0003254900000000, -0.0014904000000000, 0.0040695400000000 ]- atom: 97 displacement: [ 0.0099999665458466, 0.0000000000000000, -0.0000258666184075 ] forces: - [ 0.0003079000000000, 0.0002540300000000, -0.0003961500000000 ] - [ -0.0000996200000000, 0.0018521900000000, -0.0012895600000000 ] - [ 0.0028397100000000, 0.0070576200000000, -0.0002536100000000 ] - [ -0.0025067900000000, -0.0000967600000000, -0.0005779700000000 ] - [ 0.0005772700000000, 0.0015803500000000, -0.0007286800000000 ] - [ -0.0000051000000000, 0.0014870100000000, -0.0014803400000000 ] - [ 0.0004523100000000, 0.0011382500000000, -0.0003991900000000 ] - [ 0.0000315200000000, 0.0012715000000000, -0.0016342000000000 ] - [ -0.0080273400000000, -0.0031477800000000, -0.0001862700000000 ] - [ -0.0068979700000000, 0.0056260700000000, 0.0026617000000000 ] - [ -0.0004440400000000, 0.0015161200000000, 0.0010106400000000 ] - [ -0.0001815500000000, 0.0010658200000000, 0.0010163500000000 ] - [ -0.0001012300000000, 0.0021074500000000, 0.0014544600000000 ] - [ 0.0004708800000000, 0.0013133400000000, 0.0006743100000000 ] - [ -0.0004888400000000, 0.0014387800000000, 0.0009732800000000 ] - [ -0.0000392700000000, 0.0012760100000000, 0.0010968600000000 ] - [ -0.0029989700000000, -0.0028620700000000, 0.0035129700000000 ] - [ 0.0009540400000000, 0.0021910400000000, -0.0047860800000000 ] - [ -0.0005693000000000, -0.0013883400000000, 0.0011391800000000 ] - [ -0.0000497800000000, -0.0017594500000000, 0.0008844400000000 ] - [ 0.0000615100000000, -0.0023871800000000, -0.0025589900000000 ] - [ -0.0015563000000000, -0.0006746900000000, 0.0033408300000000 ] - [ -0.0003364800000000, -0.0013336700000000, 0.0006829400000000 ] - [ -0.0002959500000000, -0.0017291600000000, 0.0013807700000000 ] - [ 0.0002686100000000, -0.0016406700000000, -0.0006722700000000 ] - [ 0.0000953500000000, -0.0011920000000000, -0.0012131900000000 ] - [ -0.0003365900000000, 0.0003359200000000, 0.0017955600000000 ] - [ -0.0008841100000000, -0.0028223800000000, -0.0036746700000000 ] - [ 0.0011008300000000, -0.0025733800000000, -0.0016872200000000 ] - [ -0.0004328900000000, -0.0010070700000000, -0.0008785100000000 ] - [ 0.0055288300000000, -0.0029259900000000, -0.0013027900000000 ] - [ -0.0008614700000000, -0.0013214600000000, -0.0008921500000000 ] - [ 0.0077500600000000, 0.0008289900000000, -0.0055008500000000 ] - [ -0.0047308200000000, 0.0006930000000000, -0.0047711500000000 ] - [ 0.0000978900000000, 0.0000640800000000, -0.0023422200000000 ] - [ -0.0000631100000000, 0.0000788500000000, -0.0025217300000000 ] - [ 0.0042491600000000, 0.0003869500000000, 0.0010603300000000 ] - [ -0.0013405600000000, 0.0001484800000000, -0.0032608800000000 ] - [ 0.0003269800000000, -0.0000647700000000, -0.0025622600000000 ] - [ -0.0001337800000000, 0.0001186200000000, -0.0024693800000000 ] - [ 0.0055566700000000, 0.0023828400000000, -0.0025137500000000 ] - [ -0.0033006200000000, 0.0012636500000000, -0.0023596000000000 ] - [ 0.0008260400000000, 0.0007506700000000, -0.0031241200000000 ] - [ -0.0005273100000000, -0.0006036500000000, -0.0024169400000000 ] - [ 0.0001336400000000, -0.0006167800000000, -0.0015323600000000 ] - [ -0.0006676200000000, 0.0007386000000000, -0.0038332700000000 ] - [ -0.0001892900000000, 0.0002747500000000, -0.0020591400000000 ] - [ 0.0001557100000000, -0.0005681600000000, -0.0026681100000000 ] - [ -0.0003250100000000, -0.0004445000000000, 0.0025393300000000 ] - [ 0.0000479000000000, 0.0002099500000000, 0.0023945200000000 ] - [ -0.0037526600000000, 0.0018655300000000, 0.0035133100000000 ] - [ 0.0010520700000000, -0.0007370600000000, -0.0000429800000000 ] - [ -0.0000820900000000, -0.0003148200000000, 0.0022728600000000 ] - [ -0.0001002700000000, 0.0000482900000000, 0.0025097300000000 ] - [ 0.0015203400000000, 0.0000991500000000, 0.0017824800000000 ] - [ -0.0013106600000000, -0.0002077800000000, 0.0034822400000000 ] - [ -0.0003524100000000, -0.0002937300000000, 0.0026184500000000 ] - [ 0.0004494400000000, 0.0011751900000000, 0.0018775900000000 ] - [ -0.0007117700000000, 0.0002881900000000, 0.0026122100000000 ] - [ 0.0006012700000000, -0.0005827100000000, 0.0021975000000000 ] - [ 0.0001850900000000, -0.0020911200000000, 0.0019741500000000 ] - [ -0.0008773000000000, 0.0022345800000000, 0.0030527500000000 ] - [ 0.0001105100000000, 0.0009783100000000, 0.0016848700000000 ] - [ -0.0005443300000000, -0.0016225000000000, 0.0027944500000000 ] - [ -0.0010409400000000, 0.0014896300000000, -0.0002471800000000 ] - [ -0.0014288200000000, 0.0010179000000000, 0.0003127800000000 ] - [ 0.0048486800000000, -0.0061921400000000, -0.0073808700000000 ] - [ 0.0049679600000000, 0.0033898100000000, 0.0029631200000000 ] - [ -0.0016046800000000, 0.0013404300000000, 0.0008279700000000 ] - [ -0.0012313700000000, 0.0011042800000000, -0.0000024700000000 ] - [ -0.0032783200000000, 0.0027555300000000, 0.0005109300000000 ] - [ -0.0005594700000000, 0.0009447600000000, 0.0005251500000000 ] - [ 0.0125184500000000, -0.0005776400000000, -0.0078840100000000 ] - [ 0.0247991100000000, -0.0084988500000000, 0.0155498300000000 ] - [ 0.0015015900000000, -0.0011119800000000, -0.0001740100000000 ] - [ 0.0014380500000000, -0.0011637600000000, -0.0000967000000000 ] - [ -0.0024785900000000, -0.0033964600000000, 0.0017048600000000 ] - [ 0.0028963900000000, -0.0005024500000000, -0.0004626600000000 ] - [ 0.0013239200000000, -0.0011146500000000, -0.0000978400000000 ] - [ 0.0015474800000000, -0.0011666700000000, -0.0002234300000000 ] - [ 0.0017948300000000, 0.0020375200000000, -0.0019909500000000 ] - [ 0.0008804200000000, -0.0004079500000000, 0.0035679100000000 ] - [ 0.0015827400000000, 0.0011738300000000, -0.0001826400000000 ] - [ 0.0012435600000000, 0.0015177400000000, -0.0001331400000000 ] - [ 0.0058789000000000, 0.0145091400000000, 0.0079426600000000 ] - [ 0.0060449500000000, -0.0036321000000000, -0.0040312500000000 ] - [ 0.0015069200000000, 0.0007285700000000, -0.0000250300000000 ] - [ 0.0015682500000000, 0.0020591600000000, -0.0002492900000000 ] - [ -0.0008981700000000, 0.0011868100000000, 0.0001765100000000 ] - [ -0.0006445500000000, -0.0019526100000000, 0.0005455300000000 ] - [ -0.0024209000000000, -0.0066856700000000, 0.0049007800000000 ] - [ -0.0003970000000000, -0.0005362200000000, -0.0009677100000000 ] - [ -0.0014066300000000, -0.0008764300000000, -0.0000522700000000 ] - [ -0.0010876900000000, -0.0017733700000000, 0.0004679400000000 ] - [ -0.0002696600000000, -0.0019232300000000, -0.0010008100000000 ] - [ -0.0022643300000000, -0.0001747800000000, 0.0011720400000000 ] - [ -0.0609614800000000, -0.0057294900000000, 0.0056034100000000 ] - [ 0.0038636700000000, 0.0015227600000000, 0.0040567700000000 ] - [ -0.0006140200000000, 0.0017946400000000, 0.0041522900000000 ] - [ 0.0002154700000000, 0.0017343000000000, 0.0043865400000000 ] - [ -0.0002062300000000, 0.0018976600000000, 0.0018245400000000 ] - [ 0.0004315700000000, 0.0012502400000000, 0.0058318200000000 ] - [ -0.0003913700000000, 0.0016531800000000, 0.0040848100000000 ] - [ 0.0000744100000000, 0.0017675000000000, 0.0044656000000000 ] - [ 0.0014975200000000, 0.0034721500000000, -0.0046824900000000 ] - [ -0.0012114200000000, -0.0021758400000000, -0.0041316900000000 ] - [ 0.0015031000000000, 0.0006933400000000, -0.0040827700000000 ] - [ -0.0012112800000000, 0.0059845900000000, -0.0040550000000000 ] - [ 0.0004852800000000, 0.0021646000000000, -0.0035517900000000 ] - [ -0.0002436200000000, 0.0012775400000000, -0.0047786300000000 ] - [ 0.0004867300000000, 0.0018964400000000, -0.0038729400000000 ] - [ -0.0002445100000000, 0.0018896400000000, -0.0048166800000000 ] - [ 0.0004987600000000, -0.0016411600000000, -0.0041876100000000 ] - [ -0.0002470900000000, -0.0018005200000000, -0.0044780900000000 ] - [ 0.0021860300000000, -0.0018066000000000, -0.0045055900000000 ] - [ -0.0050085100000000, -0.0010842600000000, -0.0016860700000000 ] - [ 0.0005866200000000, -0.0012351900000000, -0.0040724000000000 ] - [ -0.0002509000000000, -0.0019827600000000, -0.0044416600000000 ] - [ 0.0057435800000000, -0.0053715600000000, 0.0007869500000000 ] - [ 0.0096756800000000, 0.0049804200000000, -0.0152205700000000 ] - [ -0.0018887400000000, 0.0020098100000000, 0.0012601500000000 ] - [ 0.0014958600000000, -0.0027990900000000, 0.0049523300000000 ] - [ -0.0006684800000000, -0.0025838100000000, 0.0037710300000000 ] - [ 0.0002641300000000, -0.0010764200000000, 0.0044990300000000 ] - [ -0.0019111000000000, -0.0052518100000000, 0.0015331500000000 ] - [ 0.0014967700000000, -0.0009994800000000, 0.0054088700000000 ] - [ -0.0006705900000000, -0.0015450900000000, 0.0041352400000000 ] - [ 0.0002647100000000, -0.0016044300000000, 0.0044452300000000 ]- atom: 97 displacement: [ -0.0099999665458466, 0.0000000000000000, 0.0000258666184075 ] forces: - [ 0.0002462800000000, 0.0025966100000000, -0.0016753500000000 ] - [ 0.0006590300000000, 0.0010120000000000, -0.0007938700000000 ] - [ -0.0023585500000000, -0.0041493800000000, -0.0017861900000000 ] - [ 0.0030621300000000, 0.0029497100000000, -0.0015070800000000 ] - [ -0.0000182000000000, 0.0012802400000000, -0.0013560500000000 ] - [ 0.0005636700000000, 0.0013753700000000, -0.0006016500000000 ] - [ 0.0001169900000000, 0.0017330800000000, -0.0017019400000000 ] - [ 0.0005244200000000, 0.0015851900000000, -0.0004453000000000 ] - [ 0.0074965900000000, 0.0060466000000000, 0.0022932600000000 ] - [ 0.0064865300000000, -0.0028014000000000, -0.0006048400000000 ] - [ -0.0001185200000000, 0.0013468000000000, 0.0010715400000000 ] - [ -0.0003747100000000, 0.0017926400000000, 0.0010655200000000 ] - [ -0.0004678800000000, 0.0007485900000000, 0.0006153600000000 ] - [ -0.0010293200000000, 0.0015501000000000, 0.0014124400000000 ] - [ -0.0000715400000000, 0.0014231500000000, 0.0011088700000000 ] - [ -0.0005179700000000, 0.0015837700000000, 0.0009858200000000 ] - [ 0.0024406300000000, 0.0000058200000000, -0.0014488400000000 ] - [ -0.0014631000000000, -0.0050478200000000, 0.0068670500000000 ] - [ 0.0000071800000000, -0.0014726700000000, 0.0009430100000000 ] - [ -0.0005065300000000, -0.0011033700000000, 0.0011990200000000 ] - [ -0.0006394700000000, -0.0004615600000000, 0.0046595400000000 ] - [ 0.0009942800000000, -0.0021794800000000, -0.0012457000000000 ] - [ -0.0002233000000000, -0.0015253100000000, 0.0013977500000000 ] - [ -0.0002612000000000, -0.0011350100000000, 0.0007045000000000 ] - [ 0.0002898800000000, -0.0012198600000000, -0.0014083500000000 ] - [ 0.0004640100000000, -0.0016679100000000, -0.0008690600000000 ] - [ 0.0008965000000000, -0.0032028400000000, -0.0038793500000000 ] - [ 0.0014419900000000, -0.0000448600000000, 0.0015850200000000 ] - [ -0.0005408100000000, -0.0003020900000000, -0.0004021500000000 ] - [ 0.0009890700000000, -0.0018530400000000, -0.0012047100000000 ] - [ -0.0049593000000000, 0.0000631200000000, -0.0007500300000000 ] - [ 0.0014190200000000, -0.0015449800000000, -0.0011890800000000 ] - [ -0.0078098800000000, -0.0006556900000000, 0.0008979700000000 ] - [ 0.0048725400000000, -0.0005089400000000, -0.0001507900000000 ] - [ 0.0000617000000000, 0.0001158900000000, -0.0025573600000000 ] - [ 0.0002248800000000, 0.0001002600000000, -0.0023785400000000 ] - [ -0.0040566100000000, -0.0002075200000000, -0.0060289200000000 ] - [ 0.0015019200000000, 0.0000337300000000, -0.0016360900000000 ] - [ -0.0001671500000000, 0.0002461800000000, -0.0023418300000000 ] - [ 0.0002966100000000, 0.0000608200000000, -0.0024304800000000 ] - [ -0.0053907000000000, -0.0025964800000000, -0.0023833300000000 ] - [ 0.0034677500000000, -0.0014454400000000, -0.0025420000000000 ] - [ -0.0006702500000000, -0.0009142400000000, -0.0017720900000000 ] - [ 0.0006855000000000, 0.0004180900000000, -0.0024839100000000 ] - [ 0.0000256300000000, 0.0004335500000000, -0.0033714500000000 ] - [ 0.0008305500000000, -0.0009177400000000, -0.0010646100000000 ] - [ 0.0003499300000000, -0.0004522800000000, -0.0028425900000000 ] - [ 0.0000047000000000, 0.0003853100000000, -0.0022342000000000 ] - [ 0.0001617500000000, 0.0002654100000000, 0.0023608500000000 ] - [ -0.0002088100000000, -0.0003887700000000, 0.0025061200000000 ] - [ 0.0036075200000000, -0.0020648300000000, 0.0013583300000000 ] - [ -0.0009254200000000, 0.0006861600000000, 0.0050827400000000 ] - [ -0.0000805500000000, 0.0001351700000000, 0.0026260200000000 ] - [ -0.0000621400000000, -0.0002262600000000, 0.0023907100000000 ] - [ -0.0017049500000000, -0.0002818100000000, 0.0031106600000000 ] - [ 0.0011440600000000, 0.0000265900000000, 0.0014325900000000 ] - [ 0.0001887300000000, 0.0004756700000000, 0.0022798500000000 ] - [ -0.0006123100000000, -0.0009914000000000, 0.0030204800000000 ] - [ 0.0005456500000000, -0.0001108800000000, 0.0022834700000000 ] - [ -0.0007572200000000, 0.0007600800000000, 0.0027035000000000 ] - [ -0.0003702100000000, 0.0022749000000000, 0.0029240600000000 ] - [ 0.0007128800000000, -0.0020389200000000, 0.0018526200000000 ] - [ -0.0002919700000000, -0.0007980400000000, 0.0032109400000000 ] - [ 0.0003884800000000, 0.0017890300000000, 0.0021084100000000 ] - [ -0.0017095000000000, 0.0009143000000000, 0.0005927300000000 ] - [ -0.0013296700000000, 0.0013830900000000, 0.0000365800000000 ] - [ -0.0076118500000000, 0.0086905500000000, 0.0078167500000000 ] - [ -0.0076808100000000, -0.0009612600000000, -0.0025827200000000 ] - [ -0.0011522600000000, 0.0010622900000000, -0.0004730000000000 ] - [ -0.0015248600000000, 0.0012963100000000, 0.0003513500000000 ] - [ 0.0005368700000000, -0.0003792300000000, -0.0000910100000000 ] - [ -0.0021959300000000, 0.0014624500000000, -0.0001776600000000 ] - [ -0.0099074300000000, -0.0018602700000000, 0.0076516100000000 ] - [ -0.0216649200000000, 0.0059630100000000, -0.0156201900000000 ] - [ 0.0012576800000000, -0.0012945800000000, -0.0001763000000000 ] - [ 0.0013175700000000, -0.0012404900000000, -0.0002515800000000 ] - [ 0.0052841400000000, 0.0010084200000000, -0.0020357200000000 ] - [ -0.0001412700000000, -0.0019008000000000, 0.0001105900000000 ] - [ 0.0014330500000000, -0.0012898500000000, -0.0002483000000000 ] - [ 0.0012099000000000, -0.0012387300000000, -0.0001251400000000 ] - [ 0.0009654100000000, 0.0003641500000000, 0.0016550200000000 ] - [ 0.0018830300000000, 0.0028098200000000, -0.0039175700000000 ] - [ 0.0011763400000000, 0.0012318800000000, -0.0001661100000000 ] - [ 0.0015120500000000, 0.0008893400000000, -0.0002166800000000 ] - [ -0.0031144900000000, -0.0122547100000000, -0.0083651700000000 ] - [ -0.0032519000000000, 0.0060267600000000, 0.0036846000000000 ] - [ 0.0012563000000000, 0.0016724900000000, -0.0003191800000000 ] - [ 0.0011885900000000, 0.0003508900000000, -0.0001009600000000 ] - [ -0.0018374700000000, -0.0035650800000000, 0.0001763000000000 ] - [ -0.0021039800000000, -0.0004521000000000, -0.0001948800000000 ] - [ -0.0002803000000000, 0.0042567400000000, -0.0045617000000000 ] - [ -0.0023575500000000, -0.0018573100000000, 0.0013118800000000 ] - [ -0.0013473700000000, -0.0015266700000000, 0.0004028900000000 ] - [ -0.0016667500000000, -0.0006314300000000, -0.0001186700000000 ] - [ -0.0024822400000000, -0.0004855400000000, 0.0013613200000000 ] - [ -0.0004950500000000, -0.0022209500000000, -0.0008217700000000 ] - [ 0.0600570500000000, 0.0091280400000000, 0.0022443400000000 ] - [ -0.0041973000000000, 0.0018629700000000, 0.0045118200000000 ] - [ 0.0002778300000000, 0.0015940400000000, 0.0044173200000000 ] - [ -0.0005466600000000, 0.0016555000000000, 0.0041856900000000 ] - [ -0.0001388800000000, 0.0014956600000000, 0.0067509800000000 ] - [ -0.0007616100000000, 0.0021386200000000, 0.0027436900000000 ] - [ 0.0000563300000000, 0.0017368700000000, 0.0044862200000000 ] - [ -0.0004052900000000, 0.0016228500000000, 0.0041068800000000 ] - [ -0.0011647100000000, -0.0000906800000000, -0.0038891000000000 ] - [ 0.0015237700000000, 0.0055620300000000, -0.0044392800000000 ] - [ -0.0011625800000000, 0.0027082900000000, -0.0044884900000000 ] - [ 0.0015231600000000, -0.0025857600000000, -0.0045220800000000 ] - [ -0.0001507900000000, 0.0012231500000000, -0.0050187800000000 ] - [ 0.0005724900000000, 0.0021116200000000, -0.0037949700000000 ] - [ -0.0001476300000000, 0.0014946400000000, -0.0046925300000000 ] - [ 0.0005722700000000, 0.0015022700000000, -0.0037571900000000 ] - [ -0.0001656100000000, -0.0017517100000000, -0.0043827700000000 ] - [ 0.0005771100000000, -0.0015917100000000, -0.0040953500000000 ] - [ -0.0018479300000000, -0.0015812100000000, -0.0040546400000000 ] - [ 0.0053153500000000, -0.0023161200000000, -0.0069259600000000 ] - [ -0.0002509300000000, -0.0021553800000000, -0.0044987900000000 ] - [ 0.0005806900000000, -0.0014111000000000, -0.0041306000000000 ] - [ -0.0054467400000000, 0.0020157100000000, -0.0094080700000000 ] - [ -0.0092808900000000, -0.0083027500000000, 0.0065252000000000 ] - [ 0.0015717900000000, -0.0053994600000000, 0.0072990400000000 ] - [ -0.0018274100000000, -0.0005990700000000, 0.0036227800000000 ] - [ 0.0003331000000000, -0.0008115000000000, 0.0047948900000000 ] - [ -0.0005952700000000, -0.0023092800000000, 0.0040744500000000 ] - [ 0.0015483400000000, 0.0018800200000000, 0.0070508100000000 ] - [ -0.0018288000000000, -0.0024000400000000, 0.0031603100000000 ] - [ 0.0003285800000000, -0.0018566300000000, 0.0044385500000000 ] - [ -0.0005945800000000, -0.0017822400000000, 0.0041281000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011006500000000, -0.0030668800000000, 0.0018067900000000 ] - [ 0.0004088000000000, 0.0006684200000000, -0.0005991600000000 ] - [ 0.0074435400000000, -0.0043058100000000, -0.0072519500000000 ] - [ -0.0008635000000000, 0.0015085400000000, -0.0012367900000000 ] - [ 0.0003011700000000, 0.0003301600000000, -0.0018504900000000 ] - [ 0.0000282600000000, 0.0004822700000000, -0.0009236300000000 ] - [ -0.0008321800000000, 0.0016221700000000, 0.0017588400000000 ] - [ 0.0004053800000000, 0.0020067400000000, -0.0013314100000000 ] - [ -0.0056174700000000, 0.0050132600000000, 0.0019797500000000 ] - [ 0.0046509400000000, 0.0060943500000000, 0.0010085500000000 ] - [ 0.0004569800000000, -0.0007131300000000, 0.0004915000000000 ] - [ -0.0004427600000000, -0.0000510100000000, 0.0008049700000000 ] - [ 0.0000009600000000, 0.0031064400000000, 0.0012225400000000 ] - [ -0.0009880900000000, 0.0031673200000000, 0.0021765700000000 ] - [ -0.0001464900000000, 0.0003061300000000, 0.0007837900000000 ] - [ -0.0002254600000000, 0.0002812900000000, 0.0005447700000000 ] - [ -0.0003492200000000, -0.0000494500000000, 0.0017866500000000 ] - [ 0.0043043300000000, 0.0004537400000000, 0.0065756000000000 ] - [ -0.0002346200000000, -0.0027270200000000, 0.0011263200000000 ] - [ -0.0007422100000000, -0.0031598900000000, 0.0008976600000000 ] - [ -0.0017143100000000, 0.0012461900000000, -0.0032263400000000 ] - [ 0.0002682200000000, -0.0003898800000000, -0.0002454000000000 ] - [ -0.0002856500000000, -0.0033036500000000, 0.0021912700000000 ] - [ -0.0005538300000000, -0.0025436400000000, 0.0014409300000000 ] - [ -0.0000096300000000, -0.0023134200000000, -0.0007188200000000 ] - [ 0.0005606000000000, -0.0021923800000000, -0.0012217100000000 ] - [ 0.0010328000000000, 0.0004810400000000, -0.0026949600000000 ] - [ -0.0005385800000000, -0.0012820900000000, -0.0019531900000000 ] - [ 0.0008997700000000, -0.0057850800000000, -0.0028549000000000 ] - [ 0.0002144900000000, -0.0024758700000000, -0.0012796600000000 ] - [ -0.0009101300000000, 0.0108432600000000, -0.0032316700000000 ] - [ 0.0001272800000000, -0.0005532600000000, -0.0008186100000000 ] - [ 0.0005880800000000, 0.0091095000000000, -0.0030551100000000 ] - [ -0.0015098400000000, 0.0041300000000000, -0.0026604800000000 ] - [ -0.0000652400000000, -0.0024458100000000, -0.0022292100000000 ] - [ 0.0001524400000000, -0.0011407300000000, -0.0024435000000000 ] - [ 0.0001142700000000, 0.0073475400000000, -0.0015336000000000 ] - [ -0.0000189200000000, 0.0018572100000000, -0.0025588200000000 ] - [ 0.0001846900000000, -0.0021391300000000, -0.0026893800000000 ] - [ -0.0000261200000000, -0.0011744100000000, -0.0025479200000000 ] - [ -0.0002098800000000, 0.0152583900000000, -0.0030665700000000 ] - [ 0.0005792200000000, -0.0004742000000000, -0.0023113400000000 ] - [ 0.0006151200000000, -0.0045676000000000, -0.0017188100000000 ] - [ -0.0001386400000000, -0.0008799800000000, -0.0025452200000000 ] - [ -0.0005900900000000, 0.0006031100000000, -0.0023442300000000 ] - [ 0.0007069600000000, -0.0004177600000000, -0.0014606100000000 ] - [ 0.0004096700000000, -0.0010311600000000, -0.0025393300000000 ] - [ -0.0001450100000000, -0.0007510600000000, -0.0025643900000000 ] - [ -0.0004903100000000, -0.0018555900000000, 0.0025726100000000 ] - [ 0.0002750900000000, -0.0021494400000000, 0.0026596200000000 ] - [ 0.0012545000000000, 0.0038587100000000, 0.0021208100000000 ] - [ -0.0035588000000000, 0.0058488100000000, 0.0002427000000000 ] - [ -0.0002347300000000, -0.0017313300000000, 0.0019590800000000 ] - [ -0.0000968300000000, -0.0012122700000000, 0.0023521200000000 ] - [ 0.0011234800000000, 0.0033623000000000, 0.0046409000000000 ] - [ -0.0008820200000000, 0.0012851700000000, 0.0026478600000000 ] - [ -0.0001611000000000, 0.0002184800000000, 0.0023101600000000 ] - [ 0.0001435900000000, -0.0006857400000000, 0.0034044500000000 ] - [ 0.0002770700000000, -0.0005325700000000, 0.0026825200000000 ] - [ -0.0007584100000000, -0.0005836200000000, 0.0014139500000000 ] - [ -0.0053088400000000, -0.0035567400000000, 0.0003480500000000 ] - [ 0.0010342300000000, -0.0006496000000000, 0.0020549200000000 ] - [ 0.0031220100000000, -0.0024289200000000, 0.0039965600000000 ] - [ -0.0016559600000000, -0.0008603700000000, 0.0028167600000000 ] - [ 0.0000841800000000, 0.0035970500000000, -0.0010234200000000 ] - [ -0.0015797800000000, 0.0023134800000000, 0.0000354200000000 ] - [ -0.0102671800000000, -0.0061613200000000, 0.0091752100000000 ] - [ 0.0028913600000000, 0.0013753100000000, 0.0020093500000000 ] - [ -0.0013913100000000, 0.0031962900000000, 0.0021248400000000 ] - [ -0.0011228900000000, 0.0024119000000000, 0.0004115000000000 ] - [ -0.0005561100000000, -0.0035408200000000, -0.0120968800000000 ] - [ -0.0010872000000000, -0.0001332300000000, 0.0002292800000000 ] - [ 0.0036425000000000, -0.0052839000000000, -0.0043334700000000 ] - [ -0.0050540500000000, -0.0137817000000000, -0.0036272600000000 ] - [ 0.0015144400000000, 0.0005866300000000, 0.0005106100000000 ] - [ 0.0016811200000000, 0.0006295600000000, -0.0000943700000000 ] - [ -0.0005776000000000, -0.0053879600000000, 0.0019952800000000 ] - [ 0.0011988700000000, -0.0033748200000000, -0.0001269700000000 ] - [ 0.0019418100000000, 0.0005788600000000, -0.0003902300000000 ] - [ 0.0016064100000000, 0.0000534700000000, -0.0000036500000000 ] - [ 0.0019695100000000, 0.0006754200000000, -0.0001866200000000 ] - [ 0.0024268900000000, 0.0021330500000000, -0.0040327900000000 ] - [ 0.0009183700000000, 0.0021393300000000, -0.0001775000000000 ] - [ 0.0014937900000000, 0.0022619600000000, 0.0000964000000000 ] - [ 0.0190100300000000, 0.0044744500000000, 0.0094065300000000 ] - [ -0.0002569900000000, 0.0028153200000000, 0.0016834500000000 ] - [ 0.0002236200000000, 0.0039830100000000, -0.0010175900000000 ] - [ 0.0014588300000000, 0.0025946000000000, -0.0002584600000000 ] - [ 0.0013939100000000, 0.0104319400000000, 0.0007942100000000 ] - [ -0.0018766000000000, -0.0005001600000000, -0.0002108500000000 ] - [ -0.0083332000000000, 0.0158421300000000, -0.0041180300000000 ] - [ -0.0003953700000000, -0.0013025300000000, 0.0000561900000000 ] - [ -0.0012574200000000, -0.0013787400000000, 0.0005606900000000 ] - [ -0.0018953000000000, -0.0004174700000000, 0.0001784000000000 ] - [ -0.0019605300000000, 0.0003499900000000, -0.0003171200000000 ] - [ -0.0009289500000000, -0.0010291500000000, 0.0007526000000000 ] - [ -0.0073749300000000, -0.0677566700000000, 0.0103352400000000 ] - [ -0.0003389200000000, -0.0002174800000000, 0.0037181400000000 ] - [ -0.0000648500000000, 0.0044163000000000, 0.0042448400000000 ] - [ -0.0001274600000000, 0.0028770500000000, 0.0042846900000000 ] - [ 0.0000362600000000, -0.0001484600000000, 0.0042686100000000 ] - [ -0.0006104300000000, -0.0001698400000000, 0.0045032200000000 ] - [ -0.0002072000000000, 0.0029578200000000, 0.0043369800000000 ] - [ -0.0000938500000000, 0.0027962700000000, 0.0043027600000000 ] - [ 0.0011666500000000, 0.0022760200000000, -0.0052879400000000 ] - [ -0.0040945300000000, 0.0087036200000000, -0.0059133500000000 ] - [ -0.0016178700000000, 0.0022694800000000, -0.0041587600000000 ] - [ 0.0040640600000000, 0.0087762600000000, -0.0024342700000000 ] - [ -0.0000334100000000, 0.0022575600000000, -0.0031709500000000 ] - [ -0.0000256800000000, 0.0019789300000000, -0.0042194900000000 ] - [ -0.0003056400000000, 0.0022555900000000, -0.0052380700000000 ] - [ 0.0005833000000000, 0.0019748200000000, -0.0041363900000000 ] - [ 0.0002202100000000, -0.0008072400000000, -0.0042628500000000 ] - [ 0.0000615400000000, -0.0002637000000000, -0.0046009200000000 ] - [ 0.0000530500000000, -0.0027338400000000, -0.0044285900000000 ] - [ 0.0007944600000000, -0.0052612000000000, 0.0024005800000000 ] - [ 0.0006249200000000, 0.0005802500000000, -0.0041155600000000 ] - [ -0.0001179200000000, -0.0003119900000000, -0.0041752300000000 ] - [ -0.0035273400000000, -0.0050444300000000, -0.0057518400000000 ] - [ 0.0067885500000000, -0.0053160200000000, -0.0085719600000000 ] - [ 0.0033655800000000, 0.0016523300000000, -0.0033797200000000 ] - [ -0.0008687100000000, -0.0021017000000000, 0.0040751300000000 ] - [ -0.0003189300000000, 0.0011540700000000, 0.0058502900000000 ] - [ -0.0002547800000000, -0.0009771800000000, 0.0043484800000000 ] - [ -0.0038334300000000, 0.0016477900000000, 0.0120818600000000 ] - [ 0.0009323700000000, -0.0021033200000000, 0.0048854400000000 ] - [ 0.0007159600000000, 0.0011520400000000, 0.0031393500000000 ] - [ -0.0007847000000000, -0.0009752100000000, 0.0039531600000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016713600000000, 0.0059545500000000, -0.0039033100000000 ] - [ 0.0001490500000000, 0.0021891400000000, -0.0014820200000000 ] - [ -0.0069072500000000, 0.0073126100000000, 0.0051417100000000 ] - [ 0.0014335200000000, 0.0013636800000000, -0.0008519100000000 ] - [ 0.0002576800000000, 0.0025344200000000, -0.0002235400000000 ] - [ 0.0005325800000000, 0.0023758600000000, -0.0011560400000000 ] - [ 0.0013945800000000, 0.0012384700000000, -0.0038344400000000 ] - [ 0.0001533800000000, 0.0008577400000000, -0.0007491100000000 ] - [ 0.0050649500000000, -0.0022052400000000, 0.0000872900000000 ] - [ -0.0051583400000000, -0.0032989500000000, 0.0010503800000000 ] - [ -0.0010119600000000, 0.0035745900000000, 0.0015884700000000 ] - [ -0.0001189100000000, 0.0029133100000000, 0.0012789800000000 ] - [ -0.0005651400000000, -0.0002489100000000, 0.0008616900000000 ] - [ 0.0004303300000000, -0.0003076800000000, -0.0000896800000000 ] - [ -0.0004129100000000, 0.0025593200000000, 0.0013020800000000 ] - [ -0.0003328300000000, 0.0025816100000000, 0.0015362700000000 ] - [ -0.0002209400000000, -0.0028240800000000, 0.0002974600000000 ] - [ -0.0048591700000000, -0.0033838300000000, -0.0044706600000000 ] - [ -0.0003227900000000, -0.0001296100000000, 0.0009545600000000 ] - [ 0.0001834800000000, 0.0002980200000000, 0.0011809800000000 ] - [ 0.0011674500000000, -0.0041345400000000, 0.0053285100000000 ] - [ -0.0008271100000000, -0.0024762000000000, 0.0023225000000000 ] - [ -0.0002719500000000, 0.0004441100000000, -0.0001041300000000 ] - [ -0.0000048400000000, -0.0003171900000000, 0.0006422900000000 ] - [ 0.0005717400000000, -0.0005482600000000, -0.0013671500000000 ] - [ -0.0000005700000000, -0.0006728000000000, -0.0008613000000000 ] - [ -0.0004723200000000, -0.0033213400000000, 0.0006115300000000 ] - [ 0.0011028800000000, -0.0015718200000000, -0.0001154300000000 ] - [ -0.0003349700000000, 0.0029317300000000, 0.0007780300000000 ] - [ 0.0003466100000000, -0.0003894700000000, -0.0008040400000000 ] - [ 0.0013993600000000, -0.0130553600000000, 0.0007353800000000 ] - [ 0.0004301800000000, -0.0023046600000000, -0.0012661500000000 ] - [ -0.0004382700000000, -0.0088962500000000, -0.0018466300000000 ] - [ 0.0016799300000000, -0.0039555800000000, -0.0022332800000000 ] - [ 0.0002303000000000, 0.0026310200000000, -0.0026735300000000 ] - [ 0.0000063600000000, 0.0013210400000000, -0.0024580200000000 ] - [ 0.0000473000000000, -0.0071635500000000, -0.0033924100000000 ] - [ 0.0001816100000000, -0.0016762100000000, -0.0023405500000000 ] - [ -0.0000255200000000, 0.0023231600000000, -0.0022094400000000 ] - [ 0.0001908700000000, 0.0013533100000000, -0.0023516300000000 ] - [ 0.0001173600000000, -0.0165993800000000, -0.0020315300000000 ] - [ -0.0004076000000000, 0.0002806400000000, -0.0025932900000000 ] - [ -0.0004495800000000, 0.0043805000000000, -0.0031765100000000 ] - [ 0.0002961900000000, 0.0007026700000000, -0.0023589500000000 ] - [ 0.0007568200000000, -0.0007923400000000, -0.0025540900000000 ] - [ -0.0005410200000000, 0.0002312500000000, -0.0034307200000000 ] - [ -0.0002488400000000, 0.0008557100000000, -0.0023610600000000 ] - [ 0.0003027500000000, 0.0005748200000000, -0.0023377500000000 ] - [ 0.0003346800000000, 0.0016763300000000, 0.0023268700000000 ] - [ -0.0004423700000000, 0.0019758600000000, 0.0022389700000000 ] - [ -0.0014275800000000, -0.0040126900000000, 0.0027642900000000 ] - [ 0.0035173200000000, -0.0059253400000000, 0.0047167400000000 ] - [ 0.0000754100000000, 0.0015529000000000, 0.0029454400000000 ] - [ -0.0000672600000000, 0.0010325400000000, 0.0025477300000000 ] - [ -0.0012879400000000, -0.0035343400000000, 0.0002736100000000 ] - [ 0.0007236000000000, -0.0014644500000000, 0.0022563800000000 ] - [ 0.0000016600000000, -0.0000435900000000, 0.0025939000000000 ] - [ -0.0003133600000000, 0.0008573600000000, 0.0014927000000000 ] - [ -0.0004372800000000, 0.0007174400000000, 0.0022204500000000 ] - [ 0.0005967300000000, 0.0007741100000000, 0.0034846500000000 ] - [ 0.0051681700000000, 0.0037504600000000, 0.0045653300000000 ] - [ -0.0012071600000000, 0.0008217700000000, 0.0028435900000000 ] - [ -0.0032732400000000, 0.0026015900000000, 0.0009132900000000 ] - [ 0.0014889400000000, 0.0010448800000000, 0.0020853100000000 ] - [ -0.0028497600000000, -0.0012004200000000, 0.0013813600000000 ] - [ -0.0011721400000000, 0.0000920800000000, 0.0003163100000000 ] - [ 0.0074801100000000, 0.0084812700000000, -0.0087848400000000 ] - [ -0.0056648400000000, 0.0010307600000000, -0.0016684300000000 ] - [ -0.0013658900000000, -0.0007987800000000, -0.0017849500000000 ] - [ -0.0016326900000000, -0.0000081900000000, -0.0000619300000000 ] - [ -0.0021960400000000, 0.0059238100000000, 0.0124088500000000 ] - [ -0.0016744200000000, 0.0025377900000000, 0.0001188600000000 ] - [ -0.0008197800000000, 0.0029075500000000, 0.0039942100000000 ] - [ 0.0076960600000000, 0.0114362800000000, 0.0032208500000000 ] - [ 0.0012389900000000, -0.0029955500000000, -0.0008589600000000 ] - [ 0.0010779400000000, -0.0030378500000000, -0.0002546400000000 ] - [ 0.0033638000000000, 0.0029956000000000, -0.0023363000000000 ] - [ 0.0015534300000000, 0.0009712200000000, -0.0002237900000000 ] - [ 0.0008132500000000, -0.0029858700000000, 0.0000395300000000 ] - [ 0.0011500500000000, -0.0024596500000000, -0.0003447500000000 ] - [ 0.0007837500000000, 0.0017369200000000, -0.0001697000000000 ] - [ 0.0003380600000000, 0.0002772400000000, 0.0036678100000000 ] - [ 0.0018381700000000, 0.0002609400000000, -0.0001707300000000 ] - [ 0.0012630800000000, 0.0001382800000000, -0.0004419100000000 ] - [ -0.0164323900000000, -0.0020679900000000, -0.0098358500000000 ] - [ 0.0030141200000000, -0.0003902600000000, -0.0020133700000000 ] - [ 0.0025321600000000, -0.0015773200000000, 0.0006668000000000 ] - [ 0.0013005200000000, -0.0001915600000000, -0.0000918700000000 ] - [ -0.0041897600000000, -0.0129494500000000, -0.0004788600000000 ] - [ -0.0008743500000000, -0.0018948700000000, 0.0005603800000000 ] - [ 0.0054778300000000, -0.0180150800000000, 0.0044027500000000 ] - [ -0.0023570500000000, -0.0011087200000000, 0.0003013600000000 ] - [ -0.0015024000000000, -0.0010191700000000, -0.0002151000000000 ] - [ -0.0008587800000000, -0.0019808600000000, 0.0001708800000000 ] - [ -0.0007938100000000, -0.0027559100000000, 0.0006652400000000 ] - [ -0.0018220800000000, -0.0013817500000000, -0.0004077900000000 ] - [ 0.0074534400000000, 0.0715353700000000, -0.0010135300000000 ] - [ 0.0000041300000000, 0.0036074300000000, 0.0048557700000000 ] - [ -0.0002656400000000, -0.0010323000000000, 0.0043267000000000 ] - [ -0.0002062700000000, 0.0005119600000000, 0.0042868200000000 ] - [ -0.0003660900000000, 0.0035421600000000, 0.0042961100000000 ] - [ 0.0002764000000000, 0.0035622300000000, 0.0040632300000000 ] - [ -0.0001245500000000, 0.0004296200000000, 0.0042353600000000 ] - [ -0.0002390100000000, 0.0005933000000000, 0.0042684800000000 ] - [ -0.0008423300000000, 0.0011224400000000, -0.0032833400000000 ] - [ 0.0044843900000000, -0.0053890200000000, -0.0026350500000000 ] - [ 0.0019446800000000, 0.0011161900000000, -0.0044105300000000 ] - [ -0.0036833400000000, -0.0053163600000000, -0.0061111900000000 ] - [ 0.0003631900000000, 0.0011332700000000, -0.0054077500000000 ] - [ 0.0003606100000000, 0.0014160500000000, -0.0043518800000000 ] - [ 0.0006400800000000, 0.0011325200000000, -0.0033344100000000 ] - [ -0.0002505000000000, 0.0014110900000000, -0.0044363900000000 ] - [ 0.0001097300000000, -0.0025838100000000, -0.0043086800000000 ] - [ 0.0002721700000000, -0.0031282700000000, -0.0039671100000000 ] - [ 0.0002794400000000, -0.0006572200000000, -0.0041465600000000 ] - [ -0.0004719500000000, 0.0018137800000000, -0.0110165700000000 ] - [ -0.0002959500000000, -0.0039743500000000, -0.0044584600000000 ] - [ 0.0004539900000000, -0.0030808300000000, -0.0043974900000000 ] - [ 0.0038676000000000, 0.0016331600000000, -0.0028072500000000 ] - [ -0.0064717400000000, 0.0018740500000000, 0.0000162600000000 ] - [ -0.0037264300000000, -0.0050447200000000, 0.0120245900000000 ] - [ 0.0005322400000000, -0.0012817700000000, 0.0044944000000000 ] - [ -0.0000153800000000, -0.0045409500000000, 0.0027258900000000 ] - [ -0.0000772900000000, -0.0024186600000000, 0.0042233300000000 ] - [ 0.0035351600000000, -0.0050488900000000, -0.0035736500000000 ] - [ -0.0012706200000000, -0.0012835500000000, 0.0036874700000000 ] - [ -0.0010512300000000, -0.0045427900000000, 0.0054262400000000 ] - [ 0.0004497800000000, -0.0024164500000000, 0.0046187300000000 ]- atom: 97 displacement: [ -0.0038741337366519, 0.0000000000000000, 0.0092190611122031 ] forces: - [ 0.0002676000000000, 0.0016085800000000, -0.0000208400000000 ] - [ 0.0003133000000000, 0.0013205000000000, -0.0006227300000000 ] - [ 0.0003682600000000, -0.0053584900000000, 0.0034902900000000 ] - [ 0.0002793500000000, 0.0009167300000000, -0.0007044300000000 ] - [ 0.0002324200000000, 0.0009129100000000, -0.0018621500000000 ] - [ 0.0002006200000000, 0.0016820200000000, -0.0014873800000000 ] - [ 0.0015362500000000, 0.0040849700000000, -0.0041728600000000 ] - [ 0.0000694600000000, 0.0017404200000000, -0.0013076800000000 ] - [ 0.0020636900000000, 0.0039359700000000, 0.0056982900000000 ] - [ 0.0042107700000000, -0.0005871600000000, 0.0057412800000000 ] - [ -0.0004915000000000, 0.0016177500000000, 0.0013735900000000 ] - [ -0.0002856800000000, 0.0016570600000000, 0.0013524500000000 ] - [ -0.0010160200000000, -0.0001359000000000, -0.0024952500000000 ] - [ -0.0002776300000000, 0.0018049100000000, -0.0016400200000000 ] - [ -0.0001573200000000, 0.0013700800000000, 0.0008044600000000 ] - [ -0.0002937800000000, 0.0012167300000000, 0.0007164300000000 ] - [ 0.0029424400000000, 0.0005194100000000, -0.0004040400000000 ] - [ -0.0067856600000000, 0.0012526000000000, 0.0005300200000000 ] - [ -0.0001911200000000, -0.0015895900000000, 0.0008804500000000 ] - [ -0.0004989100000000, -0.0015764500000000, 0.0013011900000000 ] - [ -0.0033892100000000, -0.0038259500000000, 0.0012000400000000 ] - [ 0.0013838400000000, -0.0020256600000000, -0.0005823000000000 ] - [ -0.0003225500000000, -0.0013371500000000, 0.0011790300000000 ] - [ -0.0000674400000000, -0.0012246600000000, 0.0008066600000000 ] - [ 0.0006762700000000, -0.0011610200000000, -0.0013987600000000 ] - [ 0.0000419500000000, -0.0011785200000000, -0.0009837300000000 ] - [ 0.0020621300000000, -0.0040558000000000, -0.0051522100000000 ] - [ 0.0000149200000000, -0.0012241200000000, -0.0011035000000000 ] - [ -0.0001370100000000, -0.0014508200000000, -0.0007078600000000 ] - [ 0.0005415000000000, -0.0017349400000000, -0.0011580300000000 ] - [ -0.0021253000000000, -0.0043079300000000, 0.0094966200000000 ] - [ 0.0007218300000000, -0.0014633400000000, -0.0006644700000000 ] - [ -0.0054077300000000, -0.0007784800000000, 0.0075436400000000 ] - [ -0.0003081600000000, 0.0001539300000000, -0.0016661800000000 ] - [ 0.0001467900000000, -0.0000994500000000, -0.0022971900000000 ] - [ 0.0000534800000000, 0.0000881800000000, -0.0023325000000000 ] - [ -0.0010220600000000, -0.0001876900000000, -0.0130737500000000 ] - [ 0.0001313000000000, -0.0000578500000000, -0.0025031100000000 ] - [ -0.0000076900000000, 0.0002178200000000, -0.0024953300000000 ] - [ 0.0001134700000000, 0.0001237800000000, -0.0025846500000000 ] - [ -0.0017205800000000, 0.0016417200000000, 0.0031390200000000 ] - [ 0.0018703900000000, -0.0007026200000000, -0.0022296200000000 ] - [ -0.0009168800000000, 0.0004997800000000, -0.0005602400000000 ] - [ 0.0006348300000000, 0.0000159800000000, -0.0020808900000000 ] - [ 0.0009144400000000, -0.0000137000000000, -0.0042187700000000 ] - [ -0.0010115700000000, 0.0002176200000000, -0.0038241900000000 ] - [ 0.0005425600000000, -0.0002309300000000, -0.0033336300000000 ] - [ -0.0004073800000000, -0.0001606400000000, -0.0027091600000000 ] - [ 0.0000147000000000, 0.0000279000000000, 0.0025487100000000 ] - [ -0.0001487700000000, -0.0000331600000000, 0.0026364400000000 ] - [ 0.0051344300000000, -0.0021917900000000, 0.0037493800000000 ] - [ -0.0014327600000000, 0.0002295000000000, 0.0072394000000000 ] - [ -0.0002031300000000, -0.0002004800000000, 0.0023954900000000 ] - [ 0.0000110300000000, -0.0000981900000000, 0.0022334700000000 ] - [ -0.0037221000000000, 0.0013075800000000, 0.0003028300000000 ] - [ 0.0011680600000000, -0.0001350600000000, 0.0004807200000000 ] - [ 0.0001650900000000, 0.0002115900000000, 0.0018668000000000 ] - [ -0.0004535600000000, 0.0010788600000000, 0.0016196400000000 ] - [ 0.0003058900000000, -0.0000191300000000, 0.0015921400000000 ] - [ -0.0008387100000000, -0.0011056700000000, 0.0017847400000000 ] - [ -0.0006371100000000, 0.0000517100000000, 0.0028039600000000 ] - [ 0.0005856100000000, -0.0010900200000000, 0.0025379700000000 ] - [ -0.0012893800000000, 0.0007632400000000, 0.0042092900000000 ] - [ 0.0008887900000000, 0.0014360200000000, 0.0030152700000000 ] - [ -0.0014718500000000, 0.0010776600000000, 0.0002018100000000 ] - [ -0.0012780100000000, 0.0011451700000000, -0.0000788700000000 ] - [ -0.0112456100000000, 0.0124575300000000, 0.0073990000000000 ] - [ -0.0015220700000000, 0.0012422800000000, 0.0012031900000000 ] - [ -0.0012059900000000, 0.0013143700000000, -0.0000123700000000 ] - [ -0.0015170800000000, 0.0011743900000000, 0.0004874300000000 ] - [ 0.0002953700000000, -0.0086492300000000, 0.0093613100000000 ] - [ -0.0016372100000000, 0.0011193900000000, -0.0000924500000000 ] - [ -0.0113528500000000, -0.0043759200000000, -0.0010816800000000 ] - [ 0.0066092000000000, -0.0010743900000000, -0.0096934700000000 ] - [ 0.0013481600000000, -0.0011868400000000, -0.0004841500000000 ] - [ 0.0014715200000000, -0.0012068500000000, -0.0004922200000000 ] - [ 0.0081105800000000, 0.0012999700000000, 0.0050911500000000 ] - [ 0.0004776400000000, -0.0009510500000000, 0.0019064000000000 ] - [ 0.0014270600000000, -0.0011804600000000, 0.0000605900000000 ] - [ 0.0012705500000000, -0.0012245300000000, 0.0001508500000000 ] - [ 0.0000251900000000, 0.0013692300000000, 0.0028389600000000 ] - [ 0.0015181600000000, -0.0000556000000000, 0.0031128400000000 ] - [ 0.0013004200000000, 0.0012296100000000, -0.0000657400000000 ] - [ 0.0016927900000000, 0.0018303500000000, -0.0001660100000000 ] - [ 0.0061874500000000, 0.0022270000000000, -0.0052725100000000 ] - [ -0.0012564200000000, 0.0035409400000000, 0.0017395500000000 ] - [ 0.0013480600000000, 0.0010175700000000, -0.0001346700000000 ] - [ 0.0010905000000000, 0.0004769100000000, -0.0001880200000000 ] - [ -0.0013523100000000, -0.0007846900000000, 0.0004128800000000 ] - [ -0.0017581000000000, -0.0006686000000000, -0.0002913200000000 ] - [ 0.0031135000000000, -0.0031620300000000, -0.0098677000000000 ] - [ -0.0021419700000000, -0.0010085700000000, -0.0007588100000000 ] - [ -0.0015236500000000, -0.0014580200000000, 0.0006894900000000 ] - [ -0.0009069400000000, -0.0017138700000000, 0.0005232500000000 ] - [ -0.0028475200000000, -0.0008770000000000, 0.0035895500000000 ] - [ -0.0006102000000000, -0.0014529800000000, 0.0007985200000000 ] - [ 0.0250215400000000, 0.0095977100000000, -0.0522850400000000 ] - [ -0.0019447900000000, 0.0012334900000000, 0.0035350600000000 ] - [ -0.0001171500000000, 0.0016181600000000, 0.0040696300000000 ] - [ -0.0002228300000000, 0.0016785200000000, 0.0041769900000000 ] - [ -0.0024165400000000, 0.0016067000000000, 0.0088362000000000 ] - [ 0.0010268800000000, 0.0020688200000000, 0.0051443600000000 ] - [ -0.0002647900000000, 0.0017568500000000, 0.0045142200000000 ] - [ -0.0000946500000000, 0.0016824700000000, 0.0043786000000000 ] - [ -0.0001623700000000, 0.0008884100000000, -0.0045529700000000 ] - [ 0.0009018800000000, 0.0015123700000000, -0.0062551900000000 ] - [ -0.0007155200000000, 0.0030101500000000, -0.0047822900000000 ] - [ 0.0008327300000000, 0.0015298000000000, -0.0062834000000000 ] - [ 0.0004220800000000, 0.0023869500000000, -0.0038864000000000 ] - [ -0.0001601300000000, 0.0017158900000000, -0.0034672200000000 ] - [ 0.0007224700000000, 0.0005879000000000, -0.0037603900000000 ] - [ -0.0001257000000000, 0.0015608200000000, -0.0034534400000000 ] - [ 0.0001278800000000, -0.0016958500000000, -0.0042125200000000 ] - [ 0.0001510000000000, -0.0019467600000000, -0.0042965600000000 ] - [ -0.0008189600000000, -0.0017803800000000, -0.0025226000000000 ] - [ 0.0046538000000000, 0.0042815300000000, 0.0089487000000000 ] - [ 0.0002017700000000, -0.0017127300000000, -0.0043395500000000 ] - [ 0.0001852500000000, -0.0014815500000000, -0.0043060600000000 ] - [ 0.0027036800000000, -0.0016220700000000, -0.0064582200000000 ] - [ -0.0134487400000000, -0.0081873700000000, 0.0026053200000000 ] - [ -0.0020346500000000, -0.0103842800000000, 0.0089367100000000 ] - [ 0.0002235300000000, -0.0018191300000000, 0.0041979400000000 ] - [ -0.0001130100000000, -0.0002975300000000, 0.0046996200000000 ] - [ -0.0001877500000000, -0.0016276800000000, 0.0043108600000000 ] - [ -0.0022620000000000, 0.0067398700000000, 0.0088096600000000 ] - [ -0.0001983200000000, -0.0017756000000000, 0.0040240200000000 ] - [ -0.0004474000000000, -0.0031949900000000, 0.0045619400000000 ] - [ -0.0001382700000000, -0.0017857200000000, 0.0043329800000000 ]- atom: 97 displacement: [ 0.0038741337366519, 0.0000000000000000, -0.0092190611122031 ] forces: - [ 0.0002880200000000, 0.0012482500000000, -0.0020481800000000 ] - [ 0.0002458200000000, 0.0015396700000000, -0.0014578100000000 ] - [ 0.0001313200000000, 0.0082318400000000, -0.0054919900000000 ] - [ 0.0002959900000000, 0.0019529300000000, -0.0013820100000000 ] - [ 0.0003287600000000, 0.0019568200000000, -0.0002194400000000 ] - [ 0.0003576800000000, 0.0011789000000000, -0.0005961500000000 ] - [ -0.0009668300000000, -0.0012360700000000, 0.0020867700000000 ] - [ 0.0004863800000000, 0.0011191200000000, -0.0007731100000000 ] - [ -0.0026345700000000, -0.0010666700000000, -0.0035773200000000 ] - [ -0.0046770700000000, 0.0034090300000000, -0.0037282900000000 ] - [ -0.0000660200000000, 0.0012426700000000, 0.0007089900000000 ] - [ -0.0002716500000000, 0.0012032800000000, 0.0007287100000000 ] - [ 0.0004628200000000, 0.0029975800000000, 0.0045848700000000 ] - [ -0.0002904900000000, 0.0010683400000000, 0.0037171200000000 ] - [ -0.0004009200000000, 0.0014908900000000, 0.0012786900000000 ] - [ -0.0002644000000000, 0.0016421400000000, 0.0013655100000000 ] - [ -0.0034914000000000, -0.0033831400000000, 0.0024852700000000 ] - [ 0.0061977800000000, -0.0041246300000000, 0.0016182800000000 ] - [ -0.0003677600000000, -0.0012719900000000, 0.0012036300000000 ] - [ -0.0000591500000000, -0.0012850900000000, 0.0007858900000000 ] - [ 0.0028471300000000, 0.0009801600000000, 0.0008723900000000 ] - [ -0.0019468400000000, -0.0008281800000000, 0.0026509800000000 ] - [ -0.0002345900000000, -0.0015238500000000, 0.0009036000000000 ] - [ -0.0004908300000000, -0.0016387800000000, 0.0012751900000000 ] - [ -0.0001167400000000, -0.0016944600000000, -0.0006811800000000 ] - [ 0.0005167200000000, -0.0016823400000000, -0.0010975800000000 ] - [ -0.0014866800000000, 0.0011770600000000, 0.0030667000000000 ] - [ 0.0005486300000000, -0.0016319000000000, -0.0009642400000000 ] - [ 0.0007003300000000, -0.0014212100000000, -0.0013827800000000 ] - [ 0.0000168100000000, -0.0011298100000000, -0.0009270400000000 ] - [ 0.0026467900000000, 0.0016833100000000, -0.0117612100000000 ] - [ -0.0001656200000000, -0.0013999700000000, -0.0014232100000000 ] - [ 0.0049430700000000, 0.0009266900000000, -0.0117360400000000 ] - [ 0.0004866200000000, 0.0000121900000000, -0.0032250100000000 ] - [ 0.0000136400000000, 0.0002790200000000, -0.0026015200000000 ] - [ 0.0001079300000000, 0.0000908700000000, -0.0025674900000000 ] - [ 0.0012150600000000, 0.0003810800000000, 0.0080725400000000 ] - [ 0.0000230100000000, 0.0002388000000000, -0.0024017600000000 ] - [ 0.0001676300000000, -0.0000370400000000, -0.0024079900000000 ] - [ 0.0000486000000000, 0.0000544100000000, -0.0023167300000000 ] - [ 0.0018634700000000, -0.0017939600000000, -0.0080345800000000 ] - [ -0.0016991700000000, 0.0005127700000000, -0.0026749500000000 ] - [ 0.0010740100000000, -0.0006831000000000, -0.0043346200000000 ] - [ -0.0004760000000000, -0.0001966400000000, -0.0028225800000000 ] - [ -0.0007510800000000, -0.0001623300000000, -0.0006821300000000 ] - [ 0.0011722400000000, -0.0004002500000000, -0.0010712800000000 ] - [ -0.0003813300000000, 0.0000471000000000, -0.0015659800000000 ] - [ 0.0005637500000000, -0.0000204600000000, -0.0021927400000000 ] - [ -0.0001742700000000, -0.0002101700000000, 0.0023545500000000 ] - [ -0.0000123200000000, -0.0001503300000000, 0.0022654600000000 ] - [ -0.0052560700000000, 0.0019951700000000, 0.0011518900000000 ] - [ 0.0013136000000000, -0.0003931600000000, -0.0023116600000000 ] - [ 0.0000442200000000, 0.0000197400000000, 0.0025034900000000 ] - [ -0.0001746200000000, -0.0000810400000000, 0.0026651300000000 ] - [ 0.0035768800000000, -0.0015041400000000, 0.0046065000000000 ] - [ -0.0013380600000000, -0.0000451400000000, 0.0044211600000000 ] - [ -0.0003220000000000, -0.0000280700000000, 0.0030366400000000 ] - [ 0.0002843600000000, -0.0008968400000000, 0.0032814000000000 ] - [ -0.0004637900000000, 0.0001961300000000, 0.0033099000000000 ] - [ 0.0006736700000000, 0.0012753000000000, 0.0031188200000000 ] - [ 0.0004504000000000, 0.0001157200000000, 0.0020854900000000 ] - [ -0.0007486200000000, 0.0012674800000000, 0.0023560000000000 ] - [ 0.0011258200000000, -0.0005823000000000, 0.0006964700000000 ] - [ -0.0010482200000000, -0.0012638400000000, 0.0018791600000000 ] - [ -0.0012831000000000, 0.0013242600000000, 0.0001400800000000 ] - [ -0.0014799500000000, 0.0012570600000000, 0.0004253500000000 ] - [ 0.0083472900000000, -0.0099094100000000, -0.0069743400000000 ] - [ -0.0012713900000000, 0.0011539900000000, -0.0008767800000000 ] - [ -0.0015564300000000, 0.0010859100000000, 0.0003687500000000 ] - [ -0.0012390600000000, 0.0012282700000000, -0.0001358900000000 ] - [ -0.0030843000000000, 0.0111723100000000, -0.0090963300000000 ] - [ -0.0011119000000000, 0.0012881000000000, 0.0004460100000000 ] - [ 0.0139859200000000, 0.0019555400000000, 0.0007446500000000 ] - [ -0.0039725800000000, -0.0012697600000000, 0.0092686200000000 ] - [ 0.0014091400000000, -0.0012171900000000, 0.0001342700000000 ] - [ 0.0012848300000000, -0.0011961800000000, 0.0001444600000000 ] - [ -0.0053798000000000, -0.0037083300000000, -0.0054835900000000 ] - [ 0.0022796100000000, -0.0014566500000000, -0.0022467400000000 ] - [ 0.0013289500000000, -0.0012221400000000, -0.0004074700000000 ] - [ 0.0014872900000000, -0.0011796900000000, -0.0004982800000000 ] - [ 0.0027298400000000, 0.0010315800000000, -0.0031878600000000 ] - [ 0.0012570600000000, 0.0024539600000000, -0.0034730200000000 ] - [ 0.0014554200000000, 0.0011765600000000, -0.0002844700000000 ] - [ 0.0010655200000000, 0.0005784000000000, -0.0001843900000000 ] - [ -0.0033555000000000, 0.0002001300000000, 0.0049879100000000 ] - [ 0.0040156000000000, -0.0011230800000000, -0.0020586900000000 ] - [ 0.0014071000000000, 0.0013845800000000, -0.0002137300000000 ] - [ 0.0016676300000000, 0.0019289700000000, -0.0001606100000000 ] - [ -0.0014031300000000, -0.0015832800000000, -0.0000692100000000 ] - [ -0.0009955000000000, -0.0017293700000000, 0.0006384600000000 ] - [ -0.0058430200000000, 0.0007054100000000, 0.0102011700000000 ] - [ -0.0006147700000000, -0.0013951900000000, 0.0011169200000000 ] - [ -0.0012357800000000, -0.0009488100000000, -0.0003423300000000 ] - [ -0.0018475100000000, -0.0006899400000000, -0.0001725300000000 ] - [ 0.0000893400000000, -0.0015247100000000, -0.0032389400000000 ] - [ -0.0021390100000000, -0.0009513300000000, -0.0004536800000000 ] - [ -0.0246745000000000, -0.0066096700000000, 0.0602513000000000 ] - [ 0.0016037600000000, 0.0021510400000000, 0.0050367000000000 ] - [ -0.0002152900000000, 0.0017722700000000, 0.0045014400000000 ] - [ -0.0001103900000000, 0.0017121300000000, 0.0043947300000000 ] - [ 0.0020772100000000, 0.0017885100000000, -0.0002657700000000 ] - [ -0.0013598900000000, 0.0013206400000000, 0.0034221400000000 ] - [ -0.0000675700000000, 0.0016322200000000, 0.0040580600000000 ] - [ -0.0002378500000000, 0.0017082200000000, 0.0041931900000000 ] - [ 0.0004959800000000, 0.0025013700000000, -0.0040254300000000 ] - [ -0.0005804000000000, 0.0019022600000000, -0.0023246500000000 ] - [ 0.0010479600000000, 0.0003849900000000, -0.0037903500000000 ] - [ -0.0005025400000000, 0.0018326800000000, -0.0022907900000000 ] - [ -0.0000918800000000, 0.0009993300000000, -0.0046835700000000 ] - [ 0.0004936500000000, 0.0016712500000000, -0.0051015800000000 ] - [ -0.0003882800000000, 0.0028054000000000, -0.0048081200000000 ] - [ 0.0004585200000000, 0.0018334200000000, -0.0051173600000000 ] - [ 0.0002028400000000, -0.0016963700000000, -0.0043600300000000 ] - [ 0.0001824000000000, -0.0014452700000000, -0.0042766000000000 ] - [ 0.0011482300000000, -0.0016097300000000, -0.0060497900000000 ] - [ -0.0042470500000000, -0.0075986000000000, -0.0174245700000000 ] - [ 0.0001318100000000, -0.0016729100000000, -0.0042320200000000 ] - [ 0.0001483100000000, -0.0019094900000000, -0.0042639800000000 ] - [ -0.0023507900000000, -0.0017734700000000, -0.0020935500000000 ] - [ 0.0139060700000000, 0.0048670700000000, -0.0111971700000000 ] - [ 0.0016900000000000, 0.0069023400000000, -0.0003340700000000 ] - [ -0.0005592100000000, -0.0015695200000000, 0.0043705600000000 ] - [ -0.0002203500000000, -0.0030913500000000, 0.0038699400000000 ] - [ -0.0001461600000000, -0.0017636700000000, 0.0042594900000000 ] - [ 0.0019436600000000, -0.0102104500000000, -0.0002593800000000 ] - [ -0.0001329100000000, -0.0016212000000000, 0.0045525500000000 ] - [ 0.0001096600000000, -0.0001986700000000, 0.0040117600000000 ] - [ -0.0001947000000000, -0.0016023100000000, 0.0042405600000000 ]