# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c3a07148-b8f1-4581-9734-59df3475de09/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 K2Sb4S7 / C2/c (15) / materials id 27749](https://mdr.nims.go.jp/datasets/a85d5719-6bff-45c5-af76-764dda7454ba) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.033427710000000, -3.940280180000000, -0.071000320000000 ] # a - [ 5.033427710000000, 3.940280180000000, -0.071000320000000 ] # b - [ -1.478628480000000, 0.000000000000000, 17.494797680000001 ] # c points: - symbol: Sb # 1 coordinates: [ 0.879192060000000, 0.131176200000000, 0.116122480000000 ] mass: 121.760000 - symbol: Sb # 2 coordinates: [ 0.868823800000000, 0.120807940000000, 0.383877520000000 ] mass: 121.760000 - symbol: Sb # 3 coordinates: [ 0.120807940000000, 0.868823800000000, 0.883877520000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.131176200000000, 0.879192060000000, 0.616122480000000 ] mass: 121.760000 - symbol: Sb # 5 coordinates: [ 0.644558760000000, 0.702601680000000, 0.471163530000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.297398320000000, 0.355441240000000, 0.028836470000000 ] mass: 121.760000 - symbol: Sb # 7 coordinates: [ 0.355441240000000, 0.297398320000000, 0.528836470000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.702601680000000, 0.644558760000000, 0.971163530000000 ] mass: 121.760000 - symbol: S # 9 coordinates: [ 0.316715510000000, 0.734583910000000, 0.038130040000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.265416090000000, 0.683284490000000, 0.461869960000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.683284490000000, 0.265416090000000, 0.961869960000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.734583910000000, 0.316715510000000, 0.538130040000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.506139300000000, 0.265361160000000, 0.154709780000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.734638840000000, 0.493860700000000, 0.345290220000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.493860700000000, 0.734638840000000, 0.845290220000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.265361160000000, 0.506139300000000, 0.654709780000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.971885700000000, 0.483709180000000, 0.124955260000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.516290820000000, 0.028114300000000, 0.375044740000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.028114300000000, 0.516290820000000, 0.875044740000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.483709180000000, 0.971885700000000, 0.624955260000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.002729180000000, 0.997270820000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.997270820000000, 0.002729180000000, 0.750000000000000 ] mass: 32.065000 - symbol: K # 23 coordinates: [ 0.545890640000000, 0.787399380000000, 0.205991390000000 ] mass: 39.098300 - symbol: K # 24 coordinates: [ 0.212600620000000, 0.454109360000000, 0.294008610000000 ] mass: 39.098300 - symbol: K # 25 coordinates: [ 0.454109360000000, 0.212600620000000, 0.794008610000000 ] mass: 39.098300 - symbol: K # 26 coordinates: [ 0.787399380000000, 0.545890640000000, 0.705991390000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.099454454680710, -0.126894529616927, 0.008405709619716 ] # a* - [ 0.099454454680710, 0.126894529616927, 0.008405709619716 ] # b* - [ 0.000807245472273, 0.000000000000000, 0.057228076280654 ] # c*unit_cell: lattice: - [ 10.066855420000000, 0.000000000000000, -0.142000640000000 ] # a - [ 0.000000000000000, 7.880560360000000, 0.000000000000000 ] # b - [ -1.478628480000000, 0.000000000000000, 17.494797680000001 ] # c points: - symbol: Sb # 1 coordinates: [ 0.505184130000000, 0.625992070000000, 0.116122480000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.494815870000000, 0.625992070000000, 0.383877520000000 ] mass: 121.760000 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.494815870000000, 0.374007930000000, 0.883877520000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.505184130000000, 0.374007930000000, 0.616122480000000 ] mass: 121.760000 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.673580220000000, 0.029021460000000, 0.471163530000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.326419780000000, 0.029021460000000, 0.028836470000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.326419780000000, 0.970978540000000, 0.528836470000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.673580220000000, 0.970978540000000, 0.971163530000000 ] mass: 121.760000 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.005184130000000, 0.125992070000000, 0.116122480000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 10 coordinates: [ 0.994815870000000, 0.125992070000000, 0.383877520000000 ] mass: 121.760000 reduced_to: 2 - symbol: Sb # 11 coordinates: [ 0.994815870000000, 0.874007930000000, 0.883877520000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 12 coordinates: [ 0.005184130000000, 0.874007930000000, 0.616122480000000 ] mass: 121.760000 reduced_to: 4 - symbol: Sb # 13 coordinates: [ 0.173580220000000, 0.529021460000000, 0.471163530000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 14 coordinates: [ 0.826419780000000, 0.529021460000000, 0.028836470000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 15 coordinates: [ 0.826419780000000, 0.470978540000000, 0.528836470000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 16 coordinates: [ 0.173580220000000, 0.470978540000000, 0.971163530000000 ] mass: 121.760000 reduced_to: 8 - symbol: S # 17 coordinates: [ 0.525649710000000, 0.208934200000000, 0.038130040000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.474350290000000, 0.208934200000000, 0.461869960000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.474350290000000, 0.791065800000000, 0.961869960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.525649710000000, 0.791065800000000, 0.538130040000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.385750230000000, 0.879610930000000, 0.154709780000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.614249770000000, 0.879610930000000, 0.345290220000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.614249770000000, 0.120389070000000, 0.845290220000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.385750230000000, 0.120389070000000, 0.654709780000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.727797440000000, 0.755911740000000, 0.124955260000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.272202560000000, 0.755911740000000, 0.375044740000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.272202560000000, 0.244088260000000, 0.875044740000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.727797440000000, 0.244088260000000, 0.624955260000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.500000000000000, 0.497270820000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.500000000000000, 0.502729180000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.025649710000000, 0.708934200000000, 0.038130040000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 32 coordinates: [ 0.974350290000000, 0.708934200000000, 0.461869960000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 33 coordinates: [ 0.974350290000000, 0.291065800000000, 0.961869960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 34 coordinates: [ 0.025649710000000, 0.291065800000000, 0.538130040000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 35 coordinates: [ 0.885750230000000, 0.379610930000000, 0.154709780000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 36 coordinates: [ 0.114249770000000, 0.379610930000000, 0.345290220000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 37 coordinates: [ 0.114249770000000, 0.620389070000000, 0.845290220000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 38 coordinates: [ 0.885750230000000, 0.620389070000000, 0.654709780000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 39 coordinates: [ 0.227797440000000, 0.255911740000000, 0.124955260000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 40 coordinates: [ 0.772202560000000, 0.255911740000000, 0.375044740000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 41 coordinates: [ 0.772202560000000, 0.744088260000000, 0.875044740000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 42 coordinates: [ 0.227797440000000, 0.744088260000000, 0.624955260000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.997270820000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 44 coordinates: [ 0.000000000000000, 0.002729180000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 30 - symbol: K # 45 coordinates: [ 0.666645010000000, 0.120754370000000, 0.205991390000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 46 coordinates: [ 0.333354990000000, 0.120754370000000, 0.294008610000000 ] mass: 39.098300 reduced_to: 46 - symbol: K # 47 coordinates: [ 0.333354990000000, 0.879245630000000, 0.794008610000000 ] mass: 39.098300 reduced_to: 47 - symbol: K # 48 coordinates: [ 0.666645010000000, 0.879245630000000, 0.705991390000000 ] mass: 39.098300 reduced_to: 48 - symbol: K # 49 coordinates: [ 0.166645010000000, 0.620754370000000, 0.205991390000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 50 coordinates: [ 0.833354990000000, 0.620754370000000, 0.294008610000000 ] mass: 39.098300 reduced_to: 46 - symbol: K # 51 coordinates: [ 0.833354990000000, 0.379245630000000, 0.794008610000000 ] mass: 39.098300 reduced_to: 47 - symbol: K # 52 coordinates: [ 0.166645010000000, 0.379245630000000, 0.705991390000000 ] mass: 39.098300 reduced_to: 48supercell: lattice: - [ 10.066855420000000, 0.000000000000000, -0.142000640000000 ] # a - [ 0.000000000000000, 15.761120719999999, 0.000000000000000 ] # b - [ -1.478628480000000, 0.000000000000000, 17.494797680000001 ] # c points: - symbol: Sb # 1 coordinates: [ 0.505184130000000, 0.312996035000000, 0.116122480000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.505184130000000, 0.812996035000000, 0.116122480000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 3 coordinates: [ 0.494815870000000, 0.312996035000000, 0.383877520000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.494815870000000, 0.812996035000000, 0.383877520000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 5 coordinates: [ 0.494815870000000, 0.187003965000000, 0.883877520000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.494815870000000, 0.687003965000000, 0.883877520000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 7 coordinates: [ 0.505184130000000, 0.187003965000000, 0.616122480000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.505184130000000, 0.687003965000000, 0.616122480000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 9 coordinates: [ 0.673580220000000, 0.014510730000000, 0.471163530000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.673580220000000, 0.514510730000000, 0.471163530000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 11 coordinates: [ 0.326419780000000, 0.014510730000000, 0.028836470000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.326419780000000, 0.514510730000000, 0.028836470000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 13 coordinates: [ 0.326419780000000, 0.485489270000000, 0.528836470000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.326419780000000, 0.985489270000000, 0.528836470000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 15 coordinates: [ 0.673580220000000, 0.485489270000000, 0.971163530000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.673580220000000, 0.985489270000000, 0.971163530000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 17 coordinates: [ 0.005184130000000, 0.062996035000000, 0.116122480000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 18 coordinates: [ 0.005184130000000, 0.562996035000000, 0.116122480000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 19 coordinates: [ 0.994815870000000, 0.062996035000000, 0.383877520000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 20 coordinates: [ 0.994815870000000, 0.562996035000000, 0.383877520000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 21 coordinates: [ 0.994815870000000, 0.437003965000000, 0.883877520000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 22 coordinates: [ 0.994815870000000, 0.937003965000000, 0.883877520000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 23 coordinates: [ 0.005184130000000, 0.437003965000000, 0.616122480000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 24 coordinates: [ 0.005184130000000, 0.937003965000000, 0.616122480000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 25 coordinates: [ 0.173580220000000, 0.264510730000000, 0.471163530000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 26 coordinates: [ 0.173580220000000, 0.764510730000000, 0.471163530000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 27 coordinates: [ 0.826419780000000, 0.264510730000000, 0.028836470000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 28 coordinates: [ 0.826419780000000, 0.764510730000000, 0.028836470000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 29 coordinates: [ 0.826419780000000, 0.235489270000000, 0.528836470000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 30 coordinates: [ 0.826419780000000, 0.735489270000000, 0.528836470000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 31 coordinates: [ 0.173580220000000, 0.235489270000000, 0.971163530000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 32 coordinates: [ 0.173580220000000, 0.735489270000000, 0.971163530000000 ] mass: 121.760000 reduced_to: 15 - symbol: S # 33 coordinates: [ 0.525649710000000, 0.104467100000000, 0.038130040000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.525649710000000, 0.604467100000000, 0.038130040000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.474350290000000, 0.104467100000000, 0.461869960000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.474350290000000, 0.604467100000000, 0.461869960000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.474350290000000, 0.395532900000000, 0.961869960000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.474350290000000, 0.895532900000000, 0.961869960000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.525649710000000, 0.395532900000000, 0.538130040000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.525649710000000, 0.895532900000000, 0.538130040000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.385750230000000, 0.439805465000000, 0.154709780000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.385750230000000, 0.939805465000000, 0.154709780000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.614249770000000, 0.439805465000000, 0.345290220000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.614249770000000, 0.939805465000000, 0.345290220000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.614249770000000, 0.060194535000000, 0.845290220000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.614249770000000, 0.560194535000000, 0.845290220000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.385750230000000, 0.060194535000000, 0.654709780000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.385750230000000, 0.560194535000000, 0.654709780000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 49 coordinates: [ 0.727797440000000, 0.377955870000000, 0.124955260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.727797440000000, 0.877955870000000, 0.124955260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.272202560000000, 0.377955870000000, 0.375044740000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.272202560000000, 0.877955870000000, 0.375044740000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 53 coordinates: [ 0.272202560000000, 0.122044130000000, 0.875044740000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.272202560000000, 0.622044130000000, 0.875044740000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.727797440000000, 0.122044130000000, 0.624955260000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.727797440000000, 0.622044130000000, 0.624955260000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.500000000000000, 0.248635410000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.500000000000000, 0.748635410000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.500000000000000, 0.251364590000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 60 coordinates: [ 0.500000000000000, 0.751364590000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 61 coordinates: [ 0.025649710000000, 0.354467100000000, 0.038130040000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 62 coordinates: [ 0.025649710000000, 0.854467100000000, 0.038130040000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 63 coordinates: [ 0.974350290000000, 0.354467100000000, 0.461869960000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 64 coordinates: [ 0.974350290000000, 0.854467100000000, 0.461869960000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 65 coordinates: [ 0.974350290000000, 0.145532900000000, 0.961869960000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 66 coordinates: [ 0.974350290000000, 0.645532900000000, 0.961869960000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 67 coordinates: [ 0.025649710000000, 0.145532900000000, 0.538130040000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 68 coordinates: [ 0.025649710000000, 0.645532900000000, 0.538130040000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 69 coordinates: [ 0.885750230000000, 0.189805465000000, 0.154709780000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 70 coordinates: [ 0.885750230000000, 0.689805465000000, 0.154709780000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 71 coordinates: [ 0.114249770000000, 0.189805465000000, 0.345290220000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 72 coordinates: [ 0.114249770000000, 0.689805465000000, 0.345290220000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 73 coordinates: [ 0.114249770000000, 0.310194535000000, 0.845290220000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 74 coordinates: [ 0.114249770000000, 0.810194535000000, 0.845290220000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 75 coordinates: [ 0.885750230000000, 0.310194535000000, 0.654709780000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 76 coordinates: [ 0.885750230000000, 0.810194535000000, 0.654709780000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 77 coordinates: [ 0.227797440000000, 0.127955870000000, 0.124955260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 78 coordinates: [ 0.227797440000000, 0.627955870000000, 0.124955260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 79 coordinates: [ 0.772202560000000, 0.127955870000000, 0.375044740000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 80 coordinates: [ 0.772202560000000, 0.627955870000000, 0.375044740000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 81 coordinates: [ 0.772202560000000, 0.372044130000000, 0.875044740000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 82 coordinates: [ 0.772202560000000, 0.872044130000000, 0.875044740000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 83 coordinates: [ 0.227797440000000, 0.372044130000000, 0.624955260000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 84 coordinates: [ 0.227797440000000, 0.872044130000000, 0.624955260000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 85 coordinates: [ 0.000000000000000, 0.498635410000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 86 coordinates: [ 0.000000000000000, 0.998635410000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 87 coordinates: [ 0.000000000000000, 0.001364590000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 88 coordinates: [ 0.000000000000000, 0.501364590000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 59 - symbol: K # 89 coordinates: [ 0.666645010000000, 0.060377185000000, 0.205991390000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 90 coordinates: [ 0.666645010000000, 0.560377185000000, 0.205991390000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 91 coordinates: [ 0.333354990000000, 0.060377185000000, 0.294008610000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 92 coordinates: [ 0.333354990000000, 0.560377185000000, 0.294008610000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 93 coordinates: [ 0.333354990000000, 0.439622815000000, 0.794008610000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 94 coordinates: [ 0.333354990000000, 0.939622815000000, 0.794008610000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 95 coordinates: [ 0.666645010000000, 0.439622815000000, 0.705991390000000 ] mass: 39.098300 reduced_to: 95 - symbol: K # 96 coordinates: [ 0.666645010000000, 0.939622815000000, 0.705991390000000 ] mass: 39.098300 reduced_to: 95 - symbol: K # 97 coordinates: [ 0.166645010000000, 0.310377185000000, 0.205991390000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 98 coordinates: [ 0.166645010000000, 0.810377185000000, 0.205991390000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 99 coordinates: [ 0.833354990000000, 0.310377185000000, 0.294008610000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 100 coordinates: [ 0.833354990000000, 0.810377185000000, 0.294008610000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 101 coordinates: [ 0.833354990000000, 0.189622815000000, 0.794008610000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 102 coordinates: [ 0.833354990000000, 0.689622815000000, 0.794008610000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 103 coordinates: [ 0.166645010000000, 0.189622815000000, 0.705991390000000 ] mass: 39.098300 reduced_to: 95 - symbol: K # 104 coordinates: [ 0.166645010000000, 0.689622815000000, 0.705991390000000 ] mass: 39.098300 reduced_to: 95displacements:- atom: 1 displacement: [ 0.0099990052862033, 0.0000000000000000, -0.0001410435623406 ] forces: - [ -0.0967191600000000, 0.0016412500000000, 0.0016294200000000 ] - [ 0.0037133500000000, 0.0023165200000000, -0.0052359000000000 ] - [ -0.0021910700000000, 0.0001059400000000, 0.0031400400000000 ] - [ -0.0037130700000000, 0.0024309200000000, 0.0053261600000000 ] - [ -0.0034731600000000, -0.0022754400000000, 0.0054133600000000 ] - [ -0.0052395900000000, -0.0015374500000000, 0.0066066500000000 ] - [ 0.0038356200000000, -0.0025647100000000, -0.0058124400000000 ] - [ 0.0037318000000000, -0.0025695800000000, -0.0056926500000000 ] - [ -0.0001561600000000, -0.0046079800000000, 0.0003808700000000 ] - [ -0.0003643300000000, -0.0052657200000000, 0.0004041200000000 ] - [ 0.0005408100000000, -0.0052335200000000, -0.0002059900000000 ] - [ 0.0008633800000000, -0.0109550600000000, 0.0086237300000000 ] - [ 0.0006610300000000, 0.0043355500000000, -0.0008431800000000 ] - [ 0.0002552800000000, 0.0047533100000000, -0.0006014400000000 ] - [ -0.0042171300000000, 0.0083577200000000, -0.0065243000000000 ] - [ -0.0005229400000000, 0.0045288400000000, 0.0007891300000000 ] - [ 0.0049937400000000, 0.0008886100000000, -0.0048539200000000 ] - [ 0.0049939500000000, 0.0033046500000000, -0.0051090300000000 ] - [ -0.0039067300000000, 0.0028125800000000, 0.0061969900000000 ] - [ -0.0039146800000000, 0.0026040800000000, 0.0055880600000000 ] - [ -0.0031059600000000, -0.0019166200000000, 0.0046120900000000 ] - [ -0.0038134300000000, -0.0029934200000000, 0.0050383700000000 ] - [ 0.0039099400000000, -0.0027516200000000, -0.0056910700000000 ] - [ 0.0038123100000000, -0.0026080900000000, -0.0055643400000000 ] - [ 0.0005975300000000, -0.0040521100000000, 0.0000560200000000 ] - [ -0.0001059800000000, -0.0047490100000000, 0.0004027700000000 ] - [ 0.0104476900000000, -0.0134953000000000, -0.0096859800000000 ] - [ -0.0000748400000000, -0.0046264800000000, -0.0002917800000000 ] - [ 0.0000678600000000, 0.0046162100000000, -0.0007075500000000 ] - [ 0.0000595600000000, 0.0045561000000000, -0.0005236300000000 ] - [ 0.0017979300000000, 0.0049486600000000, 0.0003597600000000 ] - [ 0.0003548400000000, 0.0041262500000000, 0.0006273500000000 ] - [ -0.0048443800000000, 0.0024194800000000, -0.0007329100000000 ] - [ -0.0018656700000000, 0.0044338600000000, -0.0019208400000000 ] - [ 0.0044832600000000, 0.0033709500000000, 0.0004298200000000 ] - [ 0.0045227400000000, 0.0034656000000000, 0.0003593400000000 ] - [ 0.0079739200000000, -0.0029396900000000, 0.0003865400000000 ] - [ 0.0047049900000000, -0.0038028400000000, -0.0000031600000000 ] - [ -0.0046876800000000, -0.0023257800000000, 0.0007060100000000 ] - [ -0.0045572100000000, -0.0034246200000000, -0.0001905100000000 ] - [ 0.0183323100000000, -0.0271869400000000, -0.0116270900000000 ] - [ -0.0026826300000000, -0.0003893100000000, 0.0051787200000000 ] - [ 0.0028212900000000, -0.0005530200000000, -0.0050361200000000 ] - [ 0.0025657100000000, -0.0004347600000000, -0.0052852100000000 ] - [ 0.0024376500000000, 0.0006202400000000, -0.0053523700000000 ] - [ 0.0042443400000000, -0.0014252600000000, -0.0027818900000000 ] - [ -0.0025911800000000, 0.0004340800000000, 0.0054319900000000 ] - [ -0.0025791800000000, 0.0007578400000000, 0.0057291300000000 ] - [ 0.0616530000000000, 0.0330616900000000, 0.0163459800000000 ] - [ -0.0010176800000000, -0.0026275300000000, 0.0013395200000000 ] - [ 0.0000773600000000, -0.0024969600000000, -0.0008961100000000 ] - [ 0.0010057200000000, -0.0026527800000000, -0.0014022600000000 ] - [ 0.0002617800000000, 0.0028055500000000, -0.0011211200000000 ] - [ 0.0016497900000000, 0.0040144400000000, -0.0025054900000000 ] - [ -0.0011237600000000, 0.0026563100000000, 0.0015662600000000 ] - [ -0.0010940400000000, 0.0028349700000000, 0.0016404100000000 ] - [ 0.0047043900000000, 0.0080274500000000, 0.0003438600000000 ] - [ 0.0000328100000000, 0.0063582400000000, -0.0001200800000000 ] - [ -0.0000781400000000, -0.0061985800000000, 0.0004058600000000 ] - [ 0.0003877600000000, -0.0066185200000000, -0.0000385200000000 ] - [ -0.0071507500000000, 0.0032456900000000, 0.0003714400000000 ] - [ -0.0044769900000000, 0.0036600000000000, -0.0002105200000000 ] - [ 0.0043398700000000, 0.0034406100000000, 0.0003087000000000 ] - [ 0.0044779500000000, 0.0034565400000000, 0.0002922700000000 ] - [ 0.0004150000000000, -0.0008790400000000, 0.0009190000000000 ] - [ 0.0043073000000000, -0.0034490200000000, 0.0001269100000000 ] - [ -0.0046635600000000, -0.0036916400000000, -0.0002313900000000 ] - [ -0.0045113100000000, -0.0034161500000000, -0.0002551400000000 ] - [ -0.0037194900000000, 0.0010169200000000, 0.0061335400000000 ] - [ -0.0026042800000000, -0.0004836400000000, 0.0051817200000000 ] - [ 0.0023875000000000, -0.0004639600000000, -0.0053732400000000 ] - [ 0.0024858700000000, -0.0003656100000000, -0.0052909400000000 ] - [ 0.0023758500000000, 0.0004341700000000, -0.0050543700000000 ] - [ 0.0023178600000000, 0.0008063700000000, -0.0051846400000000 ] - [ -0.0025357000000000, 0.0004509700000000, 0.0054289000000000 ] - [ -0.0025289100000000, 0.0004724300000000, 0.0053473600000000 ] - [ -0.0024894200000000, -0.0034503200000000, 0.0011684200000000 ] - [ -0.0021994600000000, -0.0025495500000000, 0.0010323300000000 ] - [ 0.0016031600000000, -0.0028840700000000, -0.0014970700000000 ] - [ 0.0011887000000000, -0.0025054200000000, -0.0014666300000000 ] - [ 0.0009229000000000, 0.0022674300000000, -0.0011568600000000 ] - [ 0.0012837800000000, 0.0027436000000000, -0.0015169100000000 ] - [ -0.0012182200000000, 0.0026485000000000, 0.0014995600000000 ] - [ -0.0011076700000000, 0.0026512400000000, 0.0014838300000000 ] - [ -0.0004335300000000, 0.0060869100000000, -0.0003212900000000 ] - [ -0.0000636600000000, 0.0065630700000000, -0.0008965300000000 ] - [ -0.0000210300000000, -0.0061005100000000, 0.0003005900000000 ] - [ -0.0001813600000000, -0.0062399400000000, 0.0006249200000000 ] - [ -0.0008723800000000, -0.0000004800000000, 0.0003440400000000 ] - [ -0.0015608800000000, 0.0009241200000000, 0.0004454400000000 ] - [ 0.0006827400000000, 0.0003287500000000, 0.0000671500000000 ] - [ 0.0008635100000000, -0.0005094300000000, -0.0006735900000000 ] - [ 0.0004256000000000, -0.0000965200000000, -0.0000179700000000 ] - [ 0.0004451400000000, -0.0002206100000000, 0.0000086300000000 ] - [ -0.0004837700000000, -0.0002282400000000, -0.0004420100000000 ] - [ -0.0004441100000000, -0.0001646500000000, -0.0001361700000000 ] - [ 0.0038400100000000, 0.0008056700000000, -0.0015341100000000 ] - [ -0.0003890100000000, 0.0000197400000000, -0.0000442400000000 ] - [ 0.0009387900000000, -0.0002146700000000, 0.0020400100000000 ] - [ 0.0003966800000000, 0.0000696500000000, 0.0001084300000000 ] - [ 0.0003764900000000, -0.0001985600000000, -0.0003100500000000 ] - [ 0.0005433700000000, 0.0000040100000000, -0.0000287300000000 ] - [ -0.0004410600000000, -0.0001427400000000, -0.0002418800000000 ] - [ -0.0003771800000000, -0.0001507900000000, -0.0000503700000000 ]- atom: 1 displacement: [ -0.0099990052862033, 0.0000000000000000, 0.0001410435623406 ] forces: - [ 0.1018509700000000, 0.0011243300000000, -0.0127304800000000 ] - [ 0.0038091000000000, 0.0026518900000000, -0.0054793900000000 ] - [ -0.0053270000000000, 0.0047973900000000, 0.0075174000000000 ] - [ -0.0038115100000000, 0.0025368600000000, 0.0053898700000000 ] - [ -0.0040442200000000, -0.0026843300000000, 0.0053176500000000 ] - [ -0.0022901200000000, -0.0034203400000000, 0.0041097400000000 ] - [ 0.0036887000000000, -0.0024010700000000, -0.0049122100000000 ] - [ 0.0037932400000000, -0.0024008400000000, -0.0050316700000000 ] - [ -0.0001124800000000, -0.0047009700000000, 0.0005041000000000 ] - [ 0.0000968300000000, -0.0040530200000000, 0.0004811100000000 ] - [ -0.0002560700000000, -0.0040883400000000, -0.0006908200000000 ] - [ -0.0006081300000000, 0.0016348300000000, -0.0095080100000000 ] - [ -0.0003894400000000, 0.0049700800000000, -0.0000494100000000 ] - [ 0.0000122500000000, 0.0045615400000000, -0.0002897200000000 ] - [ 0.0039099700000000, 0.0009513000000000, 0.0073697000000000 ] - [ 0.0002497600000000, 0.0047881600000000, 0.0001041300000000 ] - [ 0.0025341200000000, 0.0040595700000000, -0.0058586000000000 ] - [ 0.0025417100000000, 0.0016615300000000, -0.0056085600000000 ] - [ -0.0036195500000000, 0.0021587000000000, 0.0045270500000000 ] - [ -0.0036102600000000, 0.0023634500000000, 0.0051295200000000 ] - [ -0.0044115500000000, -0.0030455700000000, 0.0060972200000000 ] - [ -0.0037127600000000, -0.0019775000000000, 0.0056812200000000 ] - [ 0.0036162200000000, -0.0022172800000000, -0.0050282100000000 ] - [ 0.0037129900000000, -0.0023591700000000, -0.0051578600000000 ] - [ -0.0008548800000000, -0.0052525200000000, 0.0008264400000000 ] - [ -0.0001568800000000, -0.0045594000000000, 0.0004796100000000 ] - [ -0.0100736000000000, 0.0041040800000000, 0.0087019800000000 ] - [ 0.0003385900000000, -0.0046818500000000, -0.0005928600000000 ] - [ 0.0001940800000000, 0.0046934500000000, -0.0001812700000000 ] - [ 0.0002046500000000, 0.0047548800000000, -0.0003648200000000 ] - [ -0.0020483700000000, 0.0043749600000000, 0.0005222200000000 ] - [ -0.0006170800000000, 0.0051825100000000, 0.0002702800000000 ] - [ -0.0042272800000000, 0.0043413200000000, 0.0002337300000000 ] - [ -0.0071747900000000, 0.0023326800000000, 0.0014361300000000 ] - [ 0.0045651000000000, 0.0034003200000000, 0.0000673900000000 ] - [ 0.0045245000000000, 0.0033092000000000, 0.0001362400000000 ] - [ 0.0010808200000000, -0.0038363500000000, 0.0001226600000000 ] - [ 0.0043393800000000, -0.0029727300000000, 0.0004963900000000 ] - [ -0.0043625800000000, -0.0044318100000000, -0.0011893800000000 ] - [ -0.0044900300000000, -0.0033480900000000, -0.0003033300000000 ] - [ -0.0236333700000000, 0.0270102900000000, 0.0224364200000000 ] - [ -0.0024170800000000, -0.0004988600000000, 0.0053910000000000 ] - [ 0.0022824400000000, -0.0003216800000000, -0.0055374000000000 ] - [ 0.0025344900000000, -0.0004524600000000, -0.0052827700000000 ] - [ 0.0026618100000000, 0.0002649200000000, -0.0052193900000000 ] - [ 0.0008690500000000, 0.0023051100000000, -0.0077715500000000 ] - [ -0.0025090700000000, 0.0004511400000000, 0.0051377200000000 ] - [ -0.0025200500000000, 0.0001321200000000, 0.0048440800000000 ] - [ -0.0611704600000000, -0.0369628100000000, -0.0133120300000000 ] - [ -0.0011001100000000, -0.0027439200000000, 0.0014584200000000 ] - [ 0.0020301300000000, -0.0028707000000000, -0.0018992300000000 ] - [ 0.0011122900000000, -0.0027187500000000, -0.0013942800000000 ] - [ 0.0018474800000000, 0.0025670000000000, -0.0016727800000000 ] - [ 0.0004716500000000, 0.0013577400000000, -0.0002909400000000 ] - [ -0.0009936100000000, 0.0027136600000000, 0.0012331100000000 ] - [ -0.0010257300000000, 0.0025374100000000, 0.0011601900000000 ] - [ -0.0047028800000000, 0.0044302000000000, -0.0003635800000000 ] - [ -0.0000318100000000, 0.0060347600000000, 0.0001183700000000 ] - [ 0.0000778800000000, -0.0061951100000000, -0.0004059200000000 ] - [ -0.0003876000000000, -0.0057757200000000, 0.0000452500000000 ] - [ -0.0018732400000000, 0.0035323700000000, -0.0008590900000000 ] - [ -0.0045704100000000, 0.0031170300000000, -0.0002824000000000 ] - [ 0.0047067400000000, 0.0033324300000000, 0.0001845800000000 ] - [ 0.0045699600000000, 0.0033167400000000, 0.0002016000000000 ] - [ 0.0085752800000000, -0.0058769600000000, -0.0004127400000000 ] - [ 0.0047386700000000, -0.0033230000000000, 0.0003655800000000 ] - [ -0.0043857700000000, -0.0030834400000000, -0.0002630600000000 ] - [ -0.0045377100000000, -0.0033564300000000, -0.0002383500000000 ] - [ -0.0013905800000000, -0.0018833100000000, 0.0044494200000000 ] - [ -0.0024976200000000, -0.0004028400000000, 0.0053870900000000 ] - [ 0.0027097700000000, -0.0004227900000000, -0.0051969400000000 ] - [ 0.0026133700000000, -0.0005206900000000, -0.0052767100000000 ] - [ 0.0027239400000000, 0.0004521600000000, -0.0055109300000000 ] - [ 0.0027800700000000, 0.0000835400000000, -0.0053845100000000 ] - [ -0.0025632600000000, 0.0004351500000000, 0.0051394700000000 ] - [ -0.0025709200000000, 0.0004137400000000, 0.0052210400000000 ] - [ 0.0003670100000000, -0.0019069100000000, 0.0016324800000000 ] - [ 0.0000669800000000, -0.0027921600000000, 0.0017584900000000 ] - [ 0.0005177200000000, -0.0024858000000000, -0.0013036300000000 ] - [ 0.0009325500000000, -0.0028623300000000, -0.0013332700000000 ] - [ 0.0011966700000000, 0.0031025300000000, -0.0016362300000000 ] - [ 0.0008376700000000, 0.0026253800000000, -0.0012827700000000 ] - [ -0.0009026500000000, 0.0027214700000000, 0.0012991800000000 ] - [ -0.0010118400000000, 0.0027177200000000, 0.0013155000000000 ] - [ 0.0004279400000000, 0.0063025500000000, 0.0003214800000000 ] - [ 0.0000639300000000, 0.0058340000000000, 0.0008857200000000 ] - [ 0.0000211300000000, -0.0062913200000000, -0.0002978200000000 ] - [ 0.0001798000000000, -0.0061527100000000, -0.0006186300000000 ] - [ -0.0000190600000000, 0.0002934800000000, -0.0004645900000000 ] - [ 0.0006765000000000, -0.0006253800000000, -0.0005559400000000 ] - [ 0.0002068500000000, -0.0000356000000000, 0.0000538700000000 ] - [ 0.0000192700000000, 0.0007956200000000, 0.0007885600000000 ] - [ 0.0004600600000000, -0.0001920800000000, 0.0001392100000000 ] - [ 0.0004389800000000, -0.0000680600000000, 0.0001104700000000 ] - [ -0.0004012200000000, -0.0000603400000000, 0.0003196000000000 ] - [ -0.0004398800000000, -0.0001224100000000, 0.0000163600000000 ] - [ -0.0047682500000000, -0.0005176200000000, 0.0014476200000000 ] - [ -0.0004941100000000, 0.0002655600000000, -0.0000755600000000 ] - [ -0.0000491900000000, 0.0005003000000000, -0.0018991000000000 ] - [ 0.0004865800000000, 0.0002173000000000, 0.0000112700000000 ] - [ 0.0005058700000000, -0.0000902400000000, 0.0004255300000000 ] - [ 0.0003411600000000, -0.0002906700000000, 0.0001479500000000 ] - [ -0.0004422200000000, -0.0001450900000000, 0.0001204400000000 ] - [ -0.0005063900000000, -0.0001370600000000, -0.0000700800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0042470000000000, -0.1014185500000000, -0.0194222200000000 ] - [ 0.0035956900000000, 0.0035005600000000, -0.0052875900000000 ] - [ -0.0015377800000000, -0.0068845600000000, -0.0032991200000000 ] - [ -0.0037040400000000, 0.0027470200000000, 0.0058054200000000 ] - [ -0.0035339500000000, -0.0040142700000000, 0.0070410300000000 ] - [ -0.0028404000000000, -0.0005485800000000, 0.0035277600000000 ] - [ 0.0038325600000000, -0.0023265400000000, -0.0062323100000000 ] - [ 0.0038344500000000, -0.0037675900000000, -0.0062341100000000 ] - [ -0.0000363700000000, -0.0041969300000000, 0.0002383400000000 ] - [ -0.0010091100000000, -0.0062690600000000, 0.0007879600000000 ] - [ 0.0017164300000000, -0.0030377600000000, -0.0003737600000000 ] - [ -0.0028905700000000, 0.0073048400000000, -0.0093589000000000 ] - [ 0.0013579700000000, 0.0032977700000000, -0.0009202700000000 ] - [ 0.0004832300000000, 0.0051837600000000, -0.0008031600000000 ] - [ 0.0025983500000000, 0.0071894800000000, -0.0039435900000000 ] - [ -0.0019511700000000, 0.0071783100000000, 0.0023077800000000 ] - [ 0.0045840400000000, 0.0025703900000000, -0.0051150800000000 ] - [ 0.0021826200000000, 0.0025648100000000, -0.0049499400000000 ] - [ -0.0038780400000000, 0.0027925400000000, 0.0056866600000000 ] - [ -0.0040732300000000, 0.0027881800000000, 0.0063449400000000 ] - [ -0.0032149700000000, -0.0021464300000000, 0.0041592200000000 ] - [ -0.0042688800000000, -0.0022036000000000, 0.0051616700000000 ] - [ 0.0040183100000000, -0.0031934800000000, -0.0061527100000000 ] - [ 0.0038828800000000, -0.0025136200000000, -0.0056348000000000 ] - [ 0.0007268000000000, -0.0041358400000000, -0.0002884600000000 ] - [ 0.0000054100000000, -0.0044221000000000, 0.0005455500000000 ] - [ 0.0014808700000000, -0.0112661700000000, -0.0032028300000000 ] - [ -0.0002770300000000, -0.0035164000000000, -0.0004461900000000 ] - [ -0.0000955000000000, 0.0045830800000000, -0.0010218500000000 ] - [ 0.0000646800000000, 0.0046599600000000, -0.0005649400000000 ] - [ 0.0016213100000000, 0.0026561700000000, 0.0008724200000000 ] - [ -0.0011398300000000, 0.0062432200000000, 0.0004238200000000 ] - [ -0.0054889000000000, 0.0025092500000000, -0.0016724800000000 ] - [ -0.0065118100000000, 0.0008519200000000, 0.0014766200000000 ] - [ 0.0044678700000000, 0.0030389500000000, 0.0006159400000000 ] - [ 0.0043821500000000, 0.0041650100000000, 0.0004111300000000 ] - [ 0.0050993800000000, 0.0003032800000000, -0.0008096100000000 ] - [ 0.0046120400000000, -0.0045066100000000, -0.0000942700000000 ] - [ -0.0050765600000000, -0.0000453900000000, 0.0021588800000000 ] - [ -0.0046567700000000, -0.0037737700000000, -0.0001637500000000 ] - [ -0.0284239100000000, 0.0539560800000000, 0.0318042800000000 ] - [ -0.0023908400000000, -0.0012468400000000, 0.0052495800000000 ] - [ 0.0027170200000000, 0.0007562100000000, -0.0057461700000000 ] - [ 0.0025307000000000, -0.0006683300000000, -0.0053162100000000 ] - [ 0.0025064000000000, 0.0007063300000000, -0.0056731700000000 ] - [ 0.0029646200000000, -0.0003505600000000, -0.0043629900000000 ] - [ -0.0026274700000000, 0.0002859200000000, 0.0054870300000000 ] - [ -0.0026206200000000, 0.0014952100000000, 0.0062724700000000 ] - [ 0.0280995400000000, 0.0243568700000000, 0.0090144300000000 ] - [ -0.0008024000000000, -0.0033254400000000, 0.0011413300000000 ] - [ -0.0008640400000000, -0.0013923400000000, -0.0011191000000000 ] - [ 0.0009911900000000, -0.0028467600000000, -0.0014009700000000 ] - [ 0.0002701800000000, 0.0033148600000000, -0.0012173100000000 ] - [ 0.0006720000000000, 0.0004664500000000, -0.0000071700000000 ] - [ -0.0010807000000000, 0.0026023400000000, 0.0016617300000000 ] - [ -0.0012177300000000, 0.0030256500000000, 0.0016818000000000 ] - [ -0.0006290500000000, 0.0218413700000000, -0.0018981300000000 ] - [ -0.0000192500000000, 0.0058221200000000, -0.0003678400000000 ] - [ -0.0000215900000000, -0.0060388100000000, 0.0002032900000000 ] - [ -0.0004668000000000, -0.0063425900000000, 0.0021271100000000 ] - [ -0.0057296800000000, 0.0048749300000000, 0.0010369300000000 ] - [ -0.0042732400000000, 0.0027527400000000, -0.0002852700000000 ] - [ 0.0042231200000000, 0.0036914800000000, 0.0005642200000000 ] - [ 0.0045380600000000, 0.0033235200000000, 0.0003099000000000 ] - [ 0.0026822400000000, -0.0023708900000000, 0.0002116700000000 ] - [ 0.0048066800000000, -0.0036512000000000, 0.0000745900000000 ] - [ -0.0044911900000000, -0.0036067000000000, -0.0000848300000000 ] - [ -0.0045209900000000, -0.0035561300000000, -0.0003536600000000 ] - [ -0.0025444400000000, 0.0004142200000000, 0.0051257200000000 ] - [ -0.0024678000000000, -0.0009023100000000, 0.0052608400000000 ] - [ 0.0023463600000000, -0.0004321400000000, -0.0051390800000000 ] - [ 0.0026669500000000, -0.0005001000000000, -0.0055640400000000 ] - [ 0.0021502800000000, 0.0011678700000000, -0.0054598800000000 ] - [ 0.0029022300000000, -0.0000410500000000, -0.0050415500000000 ] - [ -0.0024758300000000, 0.0006132300000000, 0.0056434200000000 ] - [ -0.0025579800000000, 0.0003394800000000, 0.0053660700000000 ] - [ -0.0021515900000000, -0.0034522000000000, 0.0005586400000000 ] - [ -0.0004445900000000, -0.0040326200000000, 0.0004538400000000 ] - [ 0.0012904600000000, -0.0030631200000000, -0.0011314900000000 ] - [ 0.0015920600000000, -0.0021919200000000, -0.0018924300000000 ] - [ 0.0004265800000000, 0.0030950200000000, -0.0011415700000000 ] - [ 0.0016661700000000, 0.0017789000000000, -0.0020773300000000 ] - [ -0.0012760400000000, 0.0028750200000000, 0.0016782400000000 ] - [ -0.0012225300000000, 0.0023841900000000, 0.0016365500000000 ] - [ 0.0006962000000000, 0.0061334800000000, -0.0011253100000000 ] - [ -0.0000469900000000, 0.0062317600000000, -0.0003807500000000 ] - [ 0.0000243600000000, -0.0063215700000000, 0.0004164200000000 ] - [ -0.0001478400000000, -0.0059867200000000, 0.0011178300000000 ] - [ -0.0011325100000000, 0.0016430400000000, -0.0005507400000000 ] - [ 0.0007531700000000, 0.0014573700000000, 0.0011611300000000 ] - [ 0.0007311400000000, 0.0008864200000000, -0.0000824100000000 ] - [ 0.0004003000000000, 0.0008173000000000, 0.0015304900000000 ] - [ 0.0001636600000000, -0.0001480000000000, -0.0009756400000000 ] - [ 0.0005014100000000, -0.0000363700000000, 0.0000673000000000 ] - [ -0.0005378700000000, -0.0002408500000000, -0.0007430700000000 ] - [ -0.0004260200000000, -0.0000014900000000, -0.0001127000000000 ] - [ 0.0000852000000000, -0.0020005100000000, 0.0008534800000000 ] - [ -0.0003867400000000, 0.0004916500000000, 0.0001583700000000 ] - [ -0.0003922600000000, -0.0004977000000000, 0.0005951000000000 ] - [ 0.0004057600000000, 0.0002578000000000, 0.0002296300000000 ] - [ 0.0003635800000000, -0.0003326900000000, -0.0001921500000000 ] - [ 0.0005295600000000, 0.0000575400000000, -0.0001388400000000 ] - [ -0.0004287200000000, -0.0001625800000000, -0.0002750700000000 ] - [ -0.0004871000000000, -0.0001171500000000, -0.0004097500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0040797000000000, 0.1041877800000000, 0.0077606900000000 ] - [ 0.0039292900000000, 0.0014559800000000, -0.0054200100000000 ] - [ -0.0059848800000000, 0.0118216800000000, 0.0140197100000000 ] - [ -0.0038220200000000, 0.0022224900000000, 0.0049100600000000 ] - [ -0.0039912300000000, -0.0009296600000000, 0.0036451200000000 ] - [ -0.0046725900000000, -0.0044278100000000, 0.0071826700000000 ] - [ 0.0036938100000000, -0.0026460600000000, -0.0044941900000000 ] - [ 0.0036904700000000, -0.0012013300000000, -0.0044877300000000 ] - [ -0.0002274100000000, -0.0051084500000000, 0.0006431100000000 ] - [ 0.0007460600000000, -0.0030384800000000, 0.0000895000000000 ] - [ -0.0014918300000000, -0.0062957300000000, -0.0005023200000000 ] - [ 0.0031088900000000, -0.0165357500000000, 0.0084327500000000 ] - [ -0.0010924000000000, 0.0060090900000000, 0.0000289200000000 ] - [ -0.0002177600000000, 0.0041278700000000, -0.0000869300000000 ] - [ -0.0028586600000000, 0.0020959800000000, 0.0048218600000000 ] - [ 0.0017176800000000, 0.0020869700000000, -0.0014514200000000 ] - [ 0.0029337100000000, 0.0023948300000000, -0.0055979300000000 ] - [ 0.0053427700000000, 0.0023889500000000, -0.0057619000000000 ] - [ -0.0036470100000000, 0.0021790100000000, 0.0050329200000000 ] - [ -0.0034478600000000, 0.0021750900000000, 0.0043605400000000 ] - [ -0.0043098700000000, -0.0028217800000000, 0.0065591100000000 ] - [ -0.0032471100000000, -0.0027612200000000, 0.0055551100000000 ] - [ 0.0035062500000000, -0.0017731300000000, -0.0045628100000000 ] - [ 0.0036423000000000, -0.0024550500000000, -0.0050869700000000 ] - [ -0.0009882600000000, -0.0051729200000000, 0.0011686600000000 ] - [ -0.0002688700000000, -0.0048876200000000, 0.0003343300000000 ] - [ -0.0012551600000000, 0.0019958400000000, 0.0023310000000000 ] - [ 0.0005465700000000, -0.0058026700000000, -0.0004340600000000 ] - [ 0.0003599900000000, 0.0047284000000000, 0.0001322500000000 ] - [ 0.0001995900000000, 0.0046488900000000, -0.0003237000000000 ] - [ -0.0018845500000000, 0.0066773400000000, 0.0000264500000000 ] - [ 0.0008746100000000, 0.0030611000000000, 0.0004750800000000 ] - [ -0.0035376800000000, 0.0042686100000000, 0.0012010400000000 ] - [ -0.0025437800000000, 0.0059140300000000, -0.0019597300000000 ] - [ 0.0045799500000000, 0.0037356100000000, -0.0001178800000000 ] - [ 0.0046655400000000, 0.0026082400000000, 0.0000838400000000 ] - [ 0.0039726200000000, -0.0069954600000000, 0.0012188900000000 ] - [ 0.0044377300000000, -0.0022538200000000, 0.0005886200000000 ] - [ -0.0039753700000000, -0.0067262200000000, -0.0026468000000000 ] - [ -0.0043918000000000, -0.0029996500000000, -0.0003285800000000 ] - [ 0.0219696800000000, -0.0528970500000000, -0.0203964000000000 ] - [ -0.0027085400000000, 0.0003672900000000, 0.0053120600000000 ] - [ 0.0023812600000000, -0.0016384000000000, -0.0048243300000000 ] - [ 0.0025687700000000, -0.0002181300000000, -0.0052515700000000 ] - [ 0.0025906800000000, 0.0001787700000000, -0.0048859200000000 ] - [ 0.0021351600000000, 0.0012615900000000, -0.0062193300000000 ] - [ -0.0024720000000000, 0.0005997200000000, 0.0050827300000000 ] - [ -0.0024785600000000, -0.0006076900000000, 0.0042984100000000 ] - [ -0.0296280700000000, -0.0296000300000000, -0.0061925600000000 ] - [ -0.0013174300000000, -0.0020400400000000, 0.0016561700000000 ] - [ 0.0029780200000000, -0.0039755600000000, -0.0016779700000000 ] - [ 0.0011283900000000, -0.0025245900000000, -0.0013957100000000 ] - [ 0.0018557800000000, 0.0020484500000000, -0.0015785600000000 ] - [ 0.0014407100000000, 0.0048979400000000, -0.0027805400000000 ] - [ -0.0010386100000000, 0.0027678300000000, 0.0011379300000000 ] - [ -0.0009008600000000, 0.0023450900000000, 0.0011164800000000 ] - [ 0.0005935700000000, -0.0095101300000000, 0.0021100200000000 ] - [ 0.0000204100000000, 0.0065742700000000, 0.0003618900000000 ] - [ 0.0000194800000000, -0.0063549000000000, -0.0001899300000000 ] - [ 0.0004641300000000, -0.0060482100000000, -0.0021231100000000 ] - [ -0.0032980000000000, 0.0018869400000000, -0.0015370700000000 ] - [ -0.0047749700000000, 0.0040247100000000, -0.0002064200000000 ] - [ 0.0048239700000000, 0.0030794600000000, -0.0000705400000000 ] - [ 0.0045099500000000, 0.0034500200000000, 0.0001834300000000 ] - [ 0.0063661700000000, -0.0044124800000000, 0.0002795500000000 ] - [ 0.0042401300000000, -0.0031148600000000, 0.0004156300000000 ] - [ -0.0045574600000000, -0.0031670500000000, -0.0004064400000000 ] - [ -0.0045282900000000, -0.0032139500000000, -0.0001367000000000 ] - [ -0.0025619800000000, -0.0013012500000000, 0.0054430800000000 ] - [ -0.0026356300000000, 0.0000217300000000, 0.0053049500000000 ] - [ 0.0027513500000000, -0.0004564300000000, -0.0054271600000000 ] - [ 0.0024319600000000, -0.0003845700000000, -0.0050005600000000 ] - [ 0.0029517700000000, -0.0002840700000000, -0.0051076300000000 ] - [ 0.0021952600000000, 0.0009296500000000, -0.0055297900000000 ] - [ -0.0026233600000000, 0.0002723200000000, 0.0049240300000000 ] - [ -0.0025415200000000, 0.0005474100000000, 0.0052032300000000 ] - [ 0.0000511700000000, -0.0019122500000000, 0.0022423400000000 ] - [ -0.0016889100000000, -0.0013023000000000, 0.0023260100000000 ] - [ 0.0008282300000000, -0.0023107700000000, -0.0016671100000000 ] - [ 0.0005268700000000, -0.0031761000000000, -0.0009043800000000 ] - [ 0.0016904600000000, 0.0022763200000000, -0.0016541500000000 ] - [ 0.0004438000000000, 0.0036053000000000, -0.0007082900000000 ] - [ -0.0008422000000000, 0.0024956700000000, 0.0011207100000000 ] - [ -0.0008965900000000, 0.0029869800000000, 0.0011629100000000 ] - [ -0.0006939000000000, 0.0062647700000000, 0.0011331300000000 ] - [ 0.0000470500000000, 0.0061615600000000, 0.0003737000000000 ] - [ -0.0000256900000000, -0.0060711400000000, -0.0004129200000000 ] - [ 0.0001480000000000, -0.0064065000000000, -0.0011179100000000 ] - [ 0.0002540200000000, -0.0013629100000000, 0.0004466400000000 ] - [ -0.0016290000000000, -0.0011639000000000, -0.0012763200000000 ] - [ 0.0001567700000000, -0.0005909400000000, 0.0002068800000000 ] - [ 0.0004826600000000, -0.0005285600000000, -0.0014158900000000 ] - [ 0.0007217500000000, -0.0001383200000000, 0.0010957100000000 ] - [ 0.0003814600000000, -0.0002524000000000, 0.0000498300000000 ] - [ -0.0003465900000000, -0.0000455600000000, 0.0006245500000000 ] - [ -0.0004583900000000, -0.0002864700000000, -0.0000100700000000 ] - [ -0.0009438100000000, 0.0022898500000000, -0.0009863200000000 ] - [ -0.0004983200000000, -0.0002070400000000, -0.0002778900000000 ] - [ 0.0012678500000000, 0.0007894800000000, -0.0004849100000000 ] - [ 0.0004786900000000, 0.0000291100000000, -0.0001089100000000 ] - [ 0.0005214600000000, 0.0000460100000000, 0.0003118200000000 ] - [ 0.0003535000000000, -0.0003487000000000, 0.0002583400000000 ] - [ -0.0004558600000000, -0.0001248300000000, 0.0001537200000000 ] - [ -0.0003972900000000, -0.0001711700000000, 0.0002881800000000 ]- atom: 1 displacement: [ -0.0008421791854741, 0.0000000000000000, 0.0099644736047397 ] forces: - [ 0.0185815500000000, -0.0107980500000000, -0.0715233600000000 ] - [ 0.0038771800000000, 0.0025642300000000, -0.0061118500000000 ] - [ -0.0058079300000000, 0.0112568500000000, 0.0233384600000000 ] - [ -0.0038080600000000, 0.0020420700000000, 0.0046916600000000 ] - [ -0.0037044400000000, -0.0008217100000000, 0.0079567000000000 ] - [ -0.0023898500000000, -0.0043732300000000, 0.0056512100000000 ] - [ 0.0033371800000000, -0.0016122900000000, -0.0033474700000000 ] - [ 0.0034496700000000, -0.0016111700000000, -0.0042678900000000 ] - [ -0.0005677800000000, -0.0054432000000000, 0.0010123000000000 ] - [ 0.0002686300000000, -0.0024491000000000, 0.0025004300000000 ] - [ 0.0016392400000000, -0.0043883700000000, -0.0016054100000000 ] - [ 0.0071267900000000, -0.0119625600000000, -0.0130897100000000 ] - [ -0.0005931300000000, 0.0056091200000000, 0.0010620300000000 ] - [ -0.0004056700000000, 0.0041172400000000, 0.0003311900000000 ] - [ -0.0082802600000000, -0.0017786800000000, 0.0000020600000000 ] - [ -0.0007497700000000, 0.0060972700000000, 0.0008342500000000 ] - [ 0.0038919500000000, 0.0030194600000000, -0.0064047100000000 ] - [ 0.0041349500000000, 0.0026444000000000, -0.0063774900000000 ] - [ -0.0035334400000000, 0.0014668600000000, 0.0043337200000000 ] - [ -0.0029319100000000, 0.0021465500000000, 0.0043831400000000 ] - [ -0.0045452200000000, -0.0037219300000000, 0.0059459700000000 ] - [ -0.0040702800000000, -0.0026345000000000, 0.0059260200000000 ] - [ 0.0034398300000000, -0.0016717100000000, -0.0040018700000000 ] - [ 0.0035656400000000, -0.0022002800000000, -0.0046811100000000 ] - [ -0.0014668900000000, -0.0056480900000000, 0.0022090000000000 ] - [ -0.0002739000000000, -0.0047345000000000, 0.0003831300000000 ] - [ -0.0040045400000000, -0.0037729400000000, -0.0011801700000000 ] - [ 0.0002793400000000, -0.0049504500000000, -0.0008778000000000 ] - [ -0.0000317800000000, 0.0046953100000000, 0.0008164800000000 ] - [ 0.0003627700000000, 0.0049546400000000, -0.0000569300000000 ] - [ 0.0011195800000000, 0.0050703900000000, 0.0002362600000000 ] - [ 0.0000019500000000, 0.0042436700000000, 0.0004468500000000 ] - [ -0.0050524800000000, 0.0027052300000000, -0.0005370800000000 ] - [ -0.0054697800000000, 0.0045791800000000, 0.0010439700000000 ] - [ 0.0047589800000000, 0.0036290800000000, -0.0009800200000000 ] - [ 0.0050271600000000, 0.0026588700000000, -0.0002620400000000 ] - [ 0.0047690000000000, 0.0027171900000000, 0.0018226000000000 ] - [ 0.0040522500000000, -0.0037267600000000, 0.0004246700000000 ] - [ -0.0041994500000000, -0.0051518300000000, -0.0021267800000000 ] - [ -0.0042253400000000, -0.0028276200000000, -0.0003729300000000 ] - [ -0.0159292900000000, 0.0218438300000000, 0.0280394700000000 ] - [ -0.0025926900000000, -0.0002660900000000, 0.0060630100000000 ] - [ 0.0021269400000000, -0.0030199700000000, -0.0077990400000000 ] - [ 0.0025875300000000, -0.0001390000000000, -0.0053984600000000 ] - [ 0.0028516700000000, -0.0005158400000000, -0.0057828500000000 ] - [ 0.0032904200000000, 0.0030443800000000, -0.0060541900000000 ] - [ -0.0024563000000000, 0.0004772700000000, 0.0047468100000000 ] - [ -0.0026427600000000, -0.0002192900000000, 0.0040302200000000 ] - [ 0.0029832500000000, 0.0004624900000000, 0.0108892300000000 ] - [ -0.0011754500000000, -0.0025673800000000, 0.0018279600000000 ] - [ 0.0035888400000000, -0.0041074200000000, -0.0037853400000000 ] - [ 0.0011029600000000, -0.0025412500000000, -0.0014315300000000 ] - [ 0.0008066400000000, 0.0022130700000000, -0.0016532300000000 ] - [ 0.0002862100000000, 0.0023884200000000, -0.0004817200000000 ] - [ -0.0007222600000000, 0.0027652400000000, 0.0007578700000000 ] - [ -0.0007771100000000, 0.0019908900000000, 0.0006380600000000 ] - [ -0.0011507900000000, -0.0053797400000000, 0.0267079300000000 ] - [ -0.0000128200000000, 0.0061977300000000, 0.0009955200000000 ] - [ 0.0003056800000000, -0.0065600200000000, -0.0021614300000000 ] - [ -0.0001845700000000, -0.0060702100000000, -0.0014068900000000 ] - [ -0.0048087600000000, 0.0044277300000000, 0.0005931000000000 ] - [ -0.0046256600000000, 0.0036566000000000, -0.0002352500000000 ] - [ 0.0050287200000000, 0.0031680100000000, -0.0005029400000000 ] - [ 0.0045498800000000, 0.0033578700000000, 0.0000661700000000 ] - [ 0.0042646100000000, -0.0047373000000000, 0.0005708000000000 ] - [ 0.0044750600000000, -0.0031807800000000, 0.0004778600000000 ] - [ -0.0041695500000000, -0.0029130800000000, -0.0006243200000000 ] - [ -0.0045681900000000, -0.0032184600000000, -0.0002046100000000 ] - [ -0.0025078100000000, -0.0006632200000000, 0.0064567900000000 ] - [ -0.0027089500000000, -0.0003177300000000, 0.0055695100000000 ] - [ 0.0030361700000000, -0.0001747000000000, -0.0058250200000000 ] - [ 0.0024104600000000, -0.0005315600000000, -0.0049364000000000 ] - [ 0.0023264000000000, 0.0003080200000000, -0.0055282200000000 ] - [ 0.0026330800000000, 0.0003640100000000, -0.0054690600000000 ] - [ -0.0026124600000000, 0.0002485100000000, 0.0046024700000000 ] - [ -0.0025757500000000, 0.0004192600000000, 0.0049875800000000 ] - [ -0.0010822600000000, -0.0022382400000000, 0.0024068200000000 ] - [ -0.0014051900000000, -0.0013399700000000, 0.0037133200000000 ] - [ 0.0004368600000000, -0.0017581500000000, -0.0019159900000000 ] - [ 0.0002244500000000, -0.0034669500000000, -0.0013091100000000 ] - [ 0.0021299000000000, 0.0031594400000000, -0.0014464900000000 ] - [ 0.0013620700000000, 0.0021675200000000, -0.0017480800000000 ] - [ -0.0007825200000000, 0.0026218400000000, 0.0007139500000000 ] - [ -0.0008648200000000, 0.0029434600000000, 0.0009923500000000 ] - [ 0.0002704200000000, 0.0063082200000000, 0.0018744700000000 ] - [ -0.0001265900000000, 0.0061768500000000, 0.0013696300000000 ] - [ 0.0000970200000000, -0.0062909400000000, -0.0008626300000000 ] - [ 0.0001859700000000, -0.0060999300000000, -0.0015265700000000 ] - [ 0.0005198200000000, -0.0016833600000000, -0.0011461900000000 ] - [ 0.0000463800000000, 0.0004610900000000, -0.0008644200000000 ] - [ -0.0006751100000000, -0.0020161800000000, 0.0000809400000000 ] - [ 0.0001212900000000, 0.0006820900000000, -0.0004152900000000 ] - [ 0.0011757700000000, -0.0004169400000000, 0.0019242700000000 ] - [ 0.0005030400000000, -0.0000381800000000, 0.0003653100000000 ] - [ -0.0004591100000000, -0.0001281900000000, 0.0008260600000000 ] - [ -0.0004391100000000, -0.0001236300000000, 0.0003292000000000 ] - [ -0.0039898900000000, 0.0005623200000000, -0.0008700800000000 ] - [ -0.0004301600000000, -0.0000695900000000, -0.0003430500000000 ] - [ 0.0028885500000000, 0.0008926700000000, 0.0001003300000000 ] - [ 0.0004609600000000, 0.0001255200000000, -0.0002292000000000 ] - [ 0.0004185700000000, -0.0000162800000000, 0.0005686000000000 ] - [ 0.0002960600000000, -0.0003023900000000, 0.0004369900000000 ] - [ -0.0003716000000000, -0.0001053000000000, 0.0004670200000000 ] - [ -0.0005159000000000, -0.0001557100000000, 0.0002205200000000 ]- atom: 1 displacement: [ 0.0008421791854741, 0.0000000000000000, -0.0099644736047397 ] forces: - [ -0.0106100900000000, 0.0162772800000000, 0.0591547400000000 ] - [ 0.0036482700000000, 0.0024053400000000, -0.0046011200000000 ] - [ -0.0016878700000000, -0.0063743200000000, -0.0125247100000000 ] - [ -0.0037179300000000, 0.0029257100000000, 0.0060257700000000 ] - [ -0.0038253300000000, -0.0041677700000000, 0.0027458600000000 ] - [ -0.0051349200000000, -0.0005780100000000, 0.0050623500000000 ] - [ 0.0041897900000000, -0.0033569400000000, -0.0073871200000000 ] - [ 0.0040723100000000, -0.0033641700000000, -0.0064573400000000 ] - [ 0.0003019800000000, -0.0038655300000000, -0.0001273000000000 ] - [ -0.0005430000000000, -0.0068735200000000, -0.0016015900000000 ] - [ -0.0013780100000000, -0.0049189900000000, 0.0007221900000000 ] - [ -0.0068962400000000, 0.0027213500000000, 0.0122888700000000 ] - [ 0.0008811600000000, 0.0036857100000000, -0.0019531100000000 ] - [ 0.0006711000000000, 0.0051948900000000, -0.0012216800000000 ] - [ 0.0081100900000000, 0.0111440000000000, 0.0009183200000000 ] - [ 0.0004801100000000, 0.0032153300000000, 0.0000610800000000 ] - [ 0.0036311400000000, 0.0019459100000000, -0.0043101200000000 ] - [ 0.0033705300000000, 0.0023038700000000, -0.0043252400000000 ] - [ -0.0039882700000000, 0.0034988500000000, 0.0063819400000000 ] - [ -0.0045936600000000, 0.0028191900000000, 0.0063292300000000 ] - [ -0.0029721500000000, -0.0012399500000000, 0.0047693100000000 ] - [ -0.0034543600000000, -0.0023295700000000, 0.0047940000000000 ] - [ 0.0040872000000000, -0.0033004500000000, -0.0067217100000000 ] - [ 0.0039597100000000, -0.0027677500000000, -0.0060418100000000 ] - [ 0.0012128800000000, -0.0036562300000000, -0.0013274200000000 ] - [ 0.0000098700000000, -0.0045751900000000, 0.0004995100000000 ] - [ 0.0042415600000000, -0.0055138800000000, 0.0003623900000000 ] - [ -0.0000147200000000, -0.0043549500000000, -0.0000052200000000 ] - [ 0.0002944700000000, 0.0046170600000000, -0.0017083400000000 ] - [ -0.0000984100000000, 0.0043542100000000, -0.0008333200000000 ] - [ -0.0013891200000000, 0.0042415000000000, 0.0006679100000000 ] - [ -0.0002738600000000, 0.0050778600000000, 0.0004424600000000 ] - [ -0.0039920700000000, 0.0040542200000000, 0.0000376300000000 ] - [ -0.0035776500000000, 0.0021793700000000, -0.0015502300000000 ] - [ 0.0042891900000000, 0.0031489500000000, 0.0014740400000000 ] - [ 0.0040207900000000, 0.0041174500000000, 0.0007560900000000 ] - [ 0.0042707700000000, -0.0094557700000000, -0.0015299600000000 ] - [ 0.0049967300000000, -0.0030514600000000, 0.0000667000000000 ] - [ -0.0048614100000000, -0.0015767200000000, 0.0016689400000000 ] - [ -0.0048221500000000, -0.0039447800000000, -0.0001199300000000 ] - [ 0.0107115100000000, -0.0225376800000000, -0.0175392300000000 ] - [ -0.0025049500000000, -0.0006212500000000, 0.0045035100000000 ] - [ 0.0029713500000000, 0.0021335000000000, -0.0027984000000000 ] - [ 0.0025119900000000, -0.0007460600000000, -0.0051708300000000 ] - [ 0.0022458100000000, 0.0014123200000000, -0.0047822300000000 ] - [ 0.0017984800000000, -0.0021699500000000, -0.0045169000000000 ] - [ -0.0026435500000000, 0.0004074100000000, 0.0058245600000000 ] - [ -0.0024598800000000, 0.0011156300000000, 0.0065509500000000 ] - [ -0.0052619900000000, -0.0059008300000000, -0.0081523300000000 ] - [ -0.0009427800000000, -0.0028050700000000, 0.0009686700000000 ] - [ -0.0014868700000000, -0.0012606900000000, 0.0009715800000000 ] - [ 0.0010164100000000, -0.0028293100000000, -0.0013662900000000 ] - [ 0.0013163000000000, 0.0031632000000000, -0.0011435500000000 ] - [ 0.0018323300000000, 0.0029729600000000, -0.0023157700000000 ] - [ -0.0013977600000000, 0.0026040300000000, 0.0020438000000000 ] - [ -0.0013406100000000, 0.0033808400000000, 0.0021624600000000 ] - [ 0.0009459800000000, 0.0170604500000000, -0.0248950700000000 ] - [ 0.0000124600000000, 0.0061968100000000, -0.0010001400000000 ] - [ -0.0003074100000000, -0.0058288700000000, 0.0021766000000000 ] - [ 0.0001849000000000, -0.0063218700000000, 0.0014165600000000 ] - [ -0.0042256300000000, 0.0023332200000000, -0.0010989000000000 ] - [ -0.0044197200000000, 0.0031128500000000, -0.0002576200000000 ] - [ 0.0040178900000000, 0.0036057200000000, 0.0009973200000000 ] - [ 0.0044983700000000, 0.0034152800000000, 0.0004274500000000 ] - [ 0.0047981500000000, -0.0020411700000000, -0.0000824200000000 ] - [ 0.0045741100000000, -0.0035917400000000, 0.0000118800000000 ] - [ -0.0048792900000000, -0.0038617300000000, 0.0001330200000000 ] - [ -0.0044805400000000, -0.0035525700000000, -0.0002875500000000 ] - [ -0.0025906900000000, -0.0002220900000000, 0.0041012400000000 ] - [ -0.0023868200000000, -0.0005682800000000, 0.0049968700000000 ] - [ 0.0020636200000000, -0.0007123200000000, -0.0047440200000000 ] - [ 0.0026892200000000, -0.0003531500000000, -0.0056315000000000 ] - [ 0.0027752000000000, 0.0005812700000000, -0.0050401500000000 ] - [ 0.0024679100000000, 0.0005196800000000, -0.0050987300000000 ] - [ -0.0024863100000000, 0.0006382500000000, 0.0059683300000000 ] - [ -0.0025236200000000, 0.0004672700000000, 0.0055826400000000 ] - [ -0.0010332400000000, -0.0031293400000000, 0.0003867500000000 ] - [ -0.0006988200000000, -0.0040450600000000, -0.0009481500000000 ] - [ 0.0016743800000000, -0.0036076500000000, -0.0008875500000000 ] - [ 0.0018979200000000, -0.0018974600000000, -0.0014908500000000 ] - [ -0.0000225900000000, 0.0022092300000000, -0.0013536100000000 ] - [ 0.0007569000000000, 0.0032019600000000, -0.0010529500000000 ] - [ -0.0013389500000000, 0.0027501900000000, 0.0020894300000000 ] - [ -0.0012546200000000, 0.0024264900000000, 0.0018076200000000 ] - [ -0.0002702700000000, 0.0060895400000000, -0.0018770500000000 ] - [ 0.0001267200000000, 0.0062156700000000, -0.0013688500000000 ] - [ -0.0000970500000000, -0.0061023200000000, 0.0008661100000000 ] - [ -0.0001871100000000, -0.0062934500000000, 0.0015356300000000 ] - [ -0.0014005100000000, 0.0019703900000000, 0.0010214300000000 ] - [ -0.0009320200000000, -0.0001828700000000, 0.0007437800000000 ] - [ 0.0015547700000000, 0.0022979700000000, 0.0000426900000000 ] - [ 0.0007635700000000, -0.0003991900000000, 0.0005310200000000 ] - [ -0.0002987500000000, 0.0001319000000000, -0.0018249100000000 ] - [ 0.0003805900000000, -0.0002503800000000, -0.0002473900000000 ] - [ -0.0004262800000000, -0.0001592400000000, -0.0009531700000000 ] - [ -0.0004449200000000, -0.0001641400000000, -0.0004500500000000 ] - [ 0.0030967100000000, -0.0002701100000000, 0.0007378200000000 ] - [ -0.0004544700000000, 0.0003596400000000, 0.0002265200000000 ] - [ -0.0019911600000000, -0.0005998600000000, 0.0000219800000000 ] - [ 0.0004231600000000, 0.0001617500000000, 0.0003494300000000 ] - [ 0.0004658900000000, -0.0002730900000000, -0.0004518600000000 ] - [ 0.0005887700000000, 0.0000162400000000, -0.0003200800000000 ] - [ -0.0005129000000000, -0.0001828300000000, -0.0005892500000000 ] - [ -0.0003676700000000, -0.0001321300000000, -0.0003423500000000 ]- atom: 9 displacement: [ 0.0099990052862033, 0.0000000000000000, -0.0001410435623406 ] forces: - [ 0.0037351200000000, 0.0025826800000000, -0.0058045500000000 ] - [ 0.0035361300000000, 0.0015996600000000, -0.0049906700000000 ] - [ -0.0033464100000000, 0.0008766500000000, 0.0069234900000000 ] - [ -0.0030255500000000, 0.0053690600000000, 0.0126089100000000 ] - [ -0.0032434900000000, -0.0012526700000000, 0.0046447300000000 ] - [ -0.0036462200000000, -0.0021274100000000, 0.0048177600000000 ] - [ -0.0003117600000000, -0.0052679600000000, -0.0139127600000000 ] - [ 0.0033624400000000, -0.0006179400000000, -0.0060189800000000 ] - [ -0.0941846800000000, 0.0148841700000000, -0.0096072600000000 ] - [ -0.0002992600000000, -0.0044863200000000, 0.0003841800000000 ] - [ 0.0009186600000000, -0.0048675400000000, -0.0008576300000000 ] - [ 0.0002047000000000, -0.0044911600000000, -0.0006011000000000 ] - [ 0.0008269800000000, 0.0056718500000000, 0.0000084000000000 ] - [ 0.0138144400000000, 0.0107497700000000, -0.0077902900000000 ] - [ -0.0004153300000000, 0.0049928500000000, 0.0003357300000000 ] - [ -0.0003485300000000, 0.0047089200000000, 0.0002377800000000 ] - [ 0.0044761300000000, 0.0033542500000000, -0.0066662900000000 ] - [ 0.0037857100000000, 0.0026187700000000, -0.0054968800000000 ] - [ 0.0065838800000000, 0.0011021100000000, 0.0020722500000000 ] - [ -0.0039690700000000, 0.0028934000000000, 0.0054930600000000 ] - [ -0.0038288600000000, -0.0025479700000000, 0.0055758200000000 ] - [ -0.0038243900000000, -0.0027042800000000, 0.0051740600000000 ] - [ 0.0042479100000000, -0.0014770600000000, -0.0051790100000000 ] - [ 0.0057025700000000, -0.0042330000000000, -0.0039234600000000 ] - [ 0.0015044800000000, -0.0033053800000000, 0.0009854200000000 ] - [ 0.0014987800000000, -0.0042163700000000, 0.0006864400000000 ] - [ -0.0001004100000000, -0.0040149900000000, -0.0010661100000000 ] - [ -0.0000937600000000, -0.0045324300000000, -0.0004732700000000 ] - [ 0.0011535500000000, 0.0096088500000000, 0.0039191400000000 ] - [ -0.0008835100000000, 0.0042819100000000, 0.0002843500000000 ] - [ 0.0005014300000000, 0.0044309900000000, 0.0001903600000000 ] - [ -0.0000125400000000, 0.0046524700000000, 0.0002625500000000 ] - [ -0.0047837700000000, 0.0028076700000000, 0.0004537200000000 ] - [ -0.0045434100000000, 0.0031476800000000, -0.0001542000000000 ] - [ 0.0593336300000000, -0.0317329400000000, 0.0110827900000000 ] - [ 0.0044195400000000, 0.0030180000000000, 0.0001473600000000 ] - [ 0.0045812600000000, -0.0033743100000000, 0.0003685500000000 ] - [ 0.0044982800000000, -0.0029393100000000, 0.0000905200000000 ] - [ -0.0046483300000000, -0.0034426500000000, -0.0004449300000000 ] - [ 0.0074258400000000, 0.0037521500000000, -0.0050066900000000 ] - [ -0.0025552400000000, -0.0006264500000000, 0.0054898900000000 ] - [ -0.0025514400000000, -0.0005108000000000, 0.0058288000000000 ] - [ 0.0029311500000000, 0.0003136800000000, -0.0059527600000000 ] - [ 0.0112309300000000, 0.0056360800000000, 0.0046653800000000 ] - [ 0.0026191800000000, 0.0006034200000000, -0.0052563500000000 ] - [ 0.0026283300000000, 0.0003051000000000, -0.0051592200000000 ] - [ -0.0026578700000000, 0.0013593400000000, 0.0066637000000000 ] - [ -0.0029627300000000, -0.0007309800000000, 0.0055130800000000 ] - [ -0.0009351000000000, -0.0028923800000000, 0.0016200300000000 ] - [ -0.0007761000000000, -0.0026126500000000, 0.0013712700000000 ] - [ 0.0001136000000000, -0.0036474600000000, -0.0012697700000000 ] - [ 0.0003549200000000, -0.0034590100000000, -0.0024094400000000 ] - [ 0.0006303400000000, 0.0027826500000000, -0.0011904500000000 ] - [ 0.0009333300000000, 0.0026069200000000, -0.0012599800000000 ] - [ 0.0035059800000000, -0.0003569400000000, -0.0015222200000000 ] - [ -0.0005692100000000, 0.0026760100000000, 0.0012337600000000 ] - [ 0.0004854600000000, 0.0058690500000000, -0.0001027200000000 ] - [ 0.0001872400000000, 0.0068836800000000, -0.0020540100000000 ] - [ 0.0000210300000000, -0.0065812000000000, 0.0030630800000000 ] - [ -0.0000179400000000, -0.0064945300000000, 0.0006038300000000 ] - [ -0.0046993500000000, 0.0033821000000000, -0.0001199000000000 ] - [ -0.0044815000000000, 0.0035423900000000, -0.0001573400000000 ] - [ 0.0038339000000000, 0.0026199500000000, -0.0000476000000000 ] - [ 0.0037397400000000, 0.0044243400000000, -0.0004101700000000 ] - [ 0.0042878600000000, -0.0037623100000000, 0.0006817700000000 ] - [ 0.0044956800000000, -0.0034478600000000, 0.0002650600000000 ] - [ -0.0060921000000000, -0.0046387600000000, -0.0010544000000000 ] - [ -0.0044946800000000, -0.0036132500000000, -0.0003412500000000 ] - [ -0.0025716000000000, -0.0006640700000000, 0.0060750700000000 ] - [ -0.0024830400000000, -0.0005036100000000, 0.0052821200000000 ] - [ 0.0010175500000000, -0.0019411700000000, -0.0052578500000000 ] - [ 0.0023841900000000, -0.0006446600000000, -0.0052294900000000 ] - [ 0.0024440500000000, 0.0003394000000000, -0.0052294500000000 ] - [ 0.0025042400000000, 0.0004307200000000, -0.0050985700000000 ] - [ -0.0032577500000000, -0.0007596900000000, 0.0039638200000000 ] - [ -0.0026774100000000, 0.0004947500000000, 0.0049909300000000 ] - [ -0.0016464900000000, -0.0026130700000000, 0.0016030800000000 ] - [ -0.0010854800000000, -0.0027819100000000, 0.0014315600000000 ] - [ -0.0014426500000000, -0.0025863500000000, -0.0007073500000000 ] - [ 0.0012476700000000, -0.0027385600000000, -0.0013924100000000 ] - [ 0.0012513900000000, 0.0024652600000000, -0.0013612300000000 ] - [ 0.0011461800000000, 0.0026726800000000, -0.0012216200000000 ] - [ -0.0016359000000000, 0.0021203200000000, 0.0012753000000000 ] - [ -0.0039842600000000, 0.0011333200000000, 0.0035375500000000 ] - [ 0.0000200400000000, 0.0059260300000000, 0.0000227200000000 ] - [ -0.0008686600000000, 0.0066376500000000, 0.0023719800000000 ] - [ -0.0001023700000000, -0.0059517300000000, -0.0001343000000000 ] - [ -0.0000368300000000, -0.0066075900000000, -0.0004574500000000 ] - [ -0.0011847100000000, -0.0006445100000000, -0.0012502700000000 ] - [ -0.0004820500000000, 0.0002512800000000, -0.0000062800000000 ] - [ 0.0014569800000000, 0.0000046200000000, 0.0013010700000000 ] - [ 0.0005130000000000, 0.0003263300000000, 0.0000499400000000 ] - [ 0.0006121800000000, -0.0001580500000000, 0.0000327800000000 ] - [ 0.0005399600000000, -0.0001053800000000, -0.0003621500000000 ] - [ -0.0007174500000000, -0.0000737500000000, -0.0000540000000000 ] - [ -0.0012106400000000, -0.0005670100000000, -0.0009016800000000 ] - [ -0.0003211400000000, 0.0003569800000000, -0.0003646700000000 ] - [ -0.0002501300000000, -0.0000474900000000, 0.0000563400000000 ] - [ 0.0004073100000000, 0.0017869000000000, -0.0005755000000000 ] - [ 0.0001087400000000, -0.0001212100000000, -0.0001661800000000 ] - [ 0.0003998700000000, -0.0002558500000000, 0.0003645700000000 ] - [ 0.0003722600000000, -0.0000294800000000, -0.0000052300000000 ] - [ 0.0000579600000000, -0.0004336500000000, 0.0001670100000000 ] - [ -0.0003325500000000, 0.0001803100000000, -0.0001955100000000 ]- atom: 9 displacement: [ -0.0099990052862033, 0.0000000000000000, 0.0001410435623406 ] forces: - [ 0.0037905600000000, 0.0023858900000000, -0.0049119400000000 ] - [ 0.0039870800000000, 0.0033651700000000, -0.0057104800000000 ] - [ -0.0041821300000000, 0.0040833900000000, 0.0037931500000000 ] - [ -0.0044472300000000, -0.0003783200000000, -0.0019413500000000 ] - [ -0.0042857000000000, -0.0037174700000000, 0.0060803000000000 ] - [ -0.0038789600000000, -0.0028392200000000, 0.0059016300000000 ] - [ 0.0078616700000000, 0.0003113400000000, 0.0032108800000000 ] - [ 0.0041641100000000, -0.0043402800000000, -0.0047073600000000 ] - [ 0.0961170100000000, -0.0256155700000000, 0.0105556500000000 ] - [ 0.0000346400000000, -0.0048234100000000, 0.0005010800000000 ] - [ -0.0006564300000000, -0.0044490300000000, -0.0000221600000000 ] - [ 0.0000596600000000, -0.0048186500000000, -0.0002843400000000 ] - [ -0.0005619300000000, 0.0036394700000000, -0.0008962000000000 ] - [ -0.0136925500000000, -0.0014987300000000, 0.0069837300000000 ] - [ 0.0001514700000000, 0.0043150200000000, 0.0005513700000000 ] - [ 0.0000842100000000, 0.0045964300000000, 0.0006517200000000 ] - [ 0.0030505200000000, 0.0016195200000000, -0.0040490200000000 ] - [ 0.0037384500000000, 0.0023481100000000, -0.0052191800000000 ] - [ -0.0141057700000000, 0.0039170700000000, 0.0085783300000000 ] - [ -0.0035559800000000, 0.0020710100000000, 0.0052219500000000 ] - [ -0.0036948000000000, -0.0024176000000000, 0.0051371200000000 ] - [ -0.0037014200000000, -0.0022663600000000, 0.0055494800000000 ] - [ 0.0032773400000000, -0.0034914000000000, -0.0055400800000000 ] - [ 0.0018152600000000, -0.0007398600000000, -0.0067775300000000 ] - [ -0.0017519600000000, -0.0060135900000000, -0.0001198900000000 ] - [ -0.0017492700000000, -0.0050960800000000, 0.0001905800000000 ] - [ 0.0003648900000000, -0.0052954700000000, 0.0001832600000000 ] - [ 0.0003548300000000, -0.0047739600000000, -0.0004085800000000 ] - [ -0.0009093300000000, -0.0003000100000000, -0.0048187600000000 ] - [ 0.0011422400000000, 0.0050248000000000, -0.0011718300000000 ] - [ -0.0007655900000000, 0.0048796000000000, 0.0006956000000000 ] - [ -0.0002520800000000, 0.0046564600000000, 0.0006263400000000 ] - [ -0.0042634600000000, 0.0039676800000000, -0.0009489400000000 ] - [ -0.0045047700000000, 0.0036236700000000, -0.0003386000000000 ] - [ -0.0523195500000000, 0.0401670500000000, -0.0107913800000000 ] - [ 0.0046281400000000, 0.0037513000000000, 0.0003479500000000 ] - [ 0.0044663600000000, -0.0034005500000000, 0.0001246600000000 ] - [ 0.0045500700000000, -0.0038326500000000, 0.0004006300000000 ] - [ -0.0044002900000000, -0.0033341600000000, -0.0000479500000000 ] - [ -0.0167334500000000, -0.0108311800000000, 0.0046840700000000 ] - [ -0.0025438300000000, -0.0002607000000000, 0.0050782400000000 ] - [ -0.0025495500000000, -0.0003723700000000, 0.0047321400000000 ] - [ 0.0021674300000000, -0.0012022500000000, -0.0046137600000000 ] - [ -0.0060860100000000, -0.0065259100000000, -0.0151690700000000 ] - [ 0.0024801700000000, 0.0002833100000000, -0.0053146000000000 ] - [ 0.0024712000000000, 0.0005813700000000, -0.0054086400000000 ] - [ -0.0024431200000000, -0.0004748100000000, 0.0038969000000000 ] - [ -0.0021397100000000, 0.0016133300000000, 0.0050563200000000 ] - [ -0.0011836200000000, -0.0024784600000000, 0.0011769300000000 ] - [ -0.0013377100000000, -0.0027586000000000, 0.0014218700000000 ] - [ 0.0020077500000000, -0.0017263600000000, -0.0015242200000000 ] - [ 0.0017495300000000, -0.0018976400000000, -0.0003792600000000 ] - [ 0.0014907800000000, 0.0025904700000000, -0.0016082400000000 ] - [ 0.0011858700000000, 0.0027644300000000, -0.0015376400000000 ] - [ -0.0056050100000000, 0.0057328200000000, 0.0043064100000000 ] - [ -0.0015451500000000, 0.0026939000000000, 0.0015650700000000 ] - [ -0.0004833700000000, 0.0065232100000000, 0.0001065200000000 ] - [ -0.0001939800000000, 0.0054874700000000, 0.0020431400000000 ] - [ -0.0000223500000000, -0.0058113600000000, -0.0030751200000000 ] - [ 0.0000167100000000, -0.0058963700000000, -0.0006034500000000 ] - [ -0.0043481800000000, 0.0033891600000000, -0.0003720100000000 ] - [ -0.0045647900000000, 0.0032338300000000, -0.0003363700000000 ] - [ 0.0052028100000000, 0.0041594100000000, 0.0005424100000000 ] - [ 0.0053036800000000, 0.0023521500000000, 0.0009028900000000 ] - [ 0.0047592500000000, -0.0030147100000000, -0.0001870000000000 ] - [ 0.0045538200000000, -0.0033243400000000, 0.0002278000000000 ] - [ -0.0029606000000000, -0.0021546200000000, 0.0005653500000000 ] - [ -0.0045533600000000, -0.0031584200000000, -0.0001510700000000 ] - [ -0.0025281200000000, -0.0002225000000000, 0.0044922200000000 ] - [ -0.0026158200000000, -0.0003829300000000, 0.0052849000000000 ] - [ 0.0041112900000000, 0.0010662000000000, -0.0053038900000000 ] - [ 0.0027165000000000, -0.0002393300000000, -0.0053356700000000 ] - [ 0.0026557800000000, 0.0005460400000000, -0.0053362700000000 ] - [ 0.0025956100000000, 0.0004564300000000, -0.0054704600000000 ] - [ -0.0018399900000000, 0.0016473100000000, 0.0066054000000000 ] - [ -0.0024220200000000, 0.0003942900000000, 0.0055750600000000 ] - [ -0.0004729100000000, -0.0027576800000000, 0.0011943200000000 ] - [ -0.0010336900000000, -0.0025895900000000, 0.0013662200000000 ] - [ 0.0036626800000000, -0.0027253900000000, -0.0021362200000000 ] - [ 0.0008719600000000, -0.0026324700000000, -0.0014054300000000 ] - [ 0.0008661700000000, 0.0029055100000000, -0.0014353600000000 ] - [ 0.0009737100000000, 0.0026993400000000, -0.0015764800000000 ] - [ -0.0004813600000000, 0.0032495800000000, 0.0015258900000000 ] - [ 0.0018727300000000, 0.0042658600000000, -0.0007654200000000 ] - [ -0.0000199600000000, 0.0064676000000000, -0.0000221000000000 ] - [ 0.0008707500000000, 0.0057468500000000, -0.0023645600000000 ] - [ 0.0001036500000000, -0.0064391000000000, 0.0001273700000000 ] - [ 0.0000363600000000, -0.0057845500000000, 0.0004605400000000 ] - [ 0.0002995700000000, 0.0009260200000000, 0.0011383800000000 ] - [ -0.0004025100000000, 0.0000379800000000, -0.0001133700000000 ] - [ -0.0005760700000000, 0.0002847900000000, -0.0011864900000000 ] - [ 0.0003721000000000, -0.0000363800000000, 0.0000691800000000 ] - [ 0.0002711100000000, -0.0001291500000000, 0.0000866700000000 ] - [ 0.0003441800000000, -0.0001832300000000, 0.0004856300000000 ] - [ -0.0001658700000000, -0.0002136500000000, -0.0000661700000000 ] - [ 0.0003298400000000, 0.0002820800000000, 0.0007767500000000 ] - [ -0.0005631900000000, -0.0000702100000000, 0.0002451000000000 ] - [ -0.0006322600000000, 0.0003353700000000, -0.0001759600000000 ] - [ 0.0004789900000000, -0.0015022800000000, 0.0006981000000000 ] - [ 0.0007658800000000, 0.0004146200000000, 0.0002865700000000 ] - [ 0.0004845400000000, -0.0000317800000000, -0.0002457300000000 ] - [ 0.0005109700000000, -0.0002594200000000, 0.0001259700000000 ] - [ -0.0009438600000000, 0.0001476700000000, -0.0002862800000000 ] - [ -0.0005512100000000, -0.0004712500000000, 0.0000761000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0037976700000000, 0.0029394700000000, -0.0061452600000000 ] - [ 0.0031858200000000, 0.0008662800000000, -0.0031787500000000 ] - [ -0.0031929000000000, 0.0041089100000000, 0.0051375100000000 ] - [ 0.0026389800000000, 0.0143848800000000, 0.0132101800000000 ] - [ -0.0040667200000000, -0.0038377900000000, 0.0062982100000000 ] - [ -0.0036737200000000, -0.0019544000000000, 0.0048241000000000 ] - [ 0.0001479100000000, 0.0000704100000000, 0.0008235100000000 ] - [ 0.0038695400000000, 0.0000686500000000, -0.0067987500000000 ] - [ 0.0206470300000000, -0.0797004700000000, -0.0063582000000000 ] - [ 0.0000399200000000, -0.0030214800000000, 0.0006474100000000 ] - [ 0.0003456600000000, -0.0063611900000000, -0.0000603500000000 ] - [ -0.0000313900000000, -0.0040044100000000, -0.0004178800000000 ] - [ 0.0011531000000000, 0.0067289800000000, -0.0001340100000000 ] - [ 0.0063244300000000, -0.0111979700000000, 0.0038452300000000 ] - [ -0.0004699300000000, 0.0054164200000000, 0.0005073800000000 ] - [ -0.0001828900000000, 0.0036604400000000, 0.0007717100000000 ] - [ 0.0043502300000000, 0.0030032200000000, -0.0063090000000000 ] - [ 0.0036657900000000, 0.0027159600000000, -0.0054445600000000 ] - [ 0.0050396100000000, -0.0041609500000000, 0.0052352700000000 ] - [ -0.0037845600000000, 0.0036258100000000, 0.0056509400000000 ] - [ -0.0038571700000000, -0.0024772100000000, 0.0056500000000000 ] - [ -0.0037995900000000, -0.0025550800000000, 0.0053957500000000 ] - [ 0.0042997400000000, -0.0008874900000000, -0.0048946600000000 ] - [ 0.0034616900000000, -0.0044897300000000, -0.0058027900000000 ] - [ 0.0003296700000000, -0.0025129800000000, 0.0013751700000000 ] - [ 0.0012116500000000, -0.0025085700000000, -0.0006278800000000 ] - [ 0.0000062500000000, -0.0042344200000000, -0.0007947100000000 ] - [ -0.0005033800000000, -0.0042320900000000, -0.0000196500000000 ] - [ 0.0051701700000000, 0.0127476300000000, 0.0035313500000000 ] - [ -0.0002489700000000, 0.0062157100000000, -0.0009590500000000 ] - [ 0.0000933500000000, 0.0045499700000000, 0.0005139500000000 ] - [ -0.0001282000000000, 0.0046407500000000, 0.0005917000000000 ] - [ -0.0043259300000000, 0.0042442700000000, -0.0006201800000000 ] - [ -0.0044772800000000, 0.0028427900000000, -0.0002860000000000 ] - [ -0.0306587100000000, 0.0369434400000000, -0.0080650400000000 ] - [ 0.0044840100000000, 0.0019519000000000, 0.0005087100000000 ] - [ 0.0046024500000000, -0.0038337900000000, 0.0003013100000000 ] - [ 0.0046258400000000, -0.0023140700000000, -0.0004126900000000 ] - [ -0.0046974800000000, -0.0043777100000000, -0.0001620500000000 ] - [ -0.0053110300000000, 0.0061577500000000, -0.0038988300000000 ] - [ -0.0025158200000000, -0.0007777900000000, 0.0055171100000000 ] - [ -0.0029278000000000, 0.0002365200000000, 0.0040975000000000 ] - [ 0.0022691900000000, -0.0012753100000000, -0.0055428800000000 ] - [ 0.0061602300000000, 0.0098136300000000, 0.0117145200000000 ] - [ 0.0025290900000000, 0.0011271600000000, -0.0057126900000000 ] - [ 0.0026394800000000, 0.0001235500000000, -0.0051222300000000 ] - [ -0.0016668100000000, 0.0032315300000000, 0.0055797700000000 ] - [ -0.0032873100000000, -0.0012201900000000, 0.0054909400000000 ] - [ -0.0010551000000000, -0.0029778100000000, 0.0015906700000000 ] - [ -0.0002300900000000, -0.0025559300000000, 0.0006008300000000 ] - [ 0.0005247600000000, -0.0039521100000000, -0.0011658100000000 ] - [ -0.0028266300000000, -0.0025974400000000, -0.0009905300000000 ] - [ 0.0012184100000000, 0.0031496800000000, -0.0016214600000000 ] - [ 0.0009569900000000, 0.0024662400000000, -0.0013695400000000 ] - [ -0.0010249500000000, 0.0034308900000000, 0.0019957500000000 ] - [ -0.0006832100000000, 0.0018167600000000, 0.0018237100000000 ] - [ 0.0001068100000000, 0.0057306400000000, 0.0007724400000000 ] - [ 0.0002419000000000, 0.0054689300000000, -0.0041944000000000 ] - [ 0.0008555000000000, -0.0058693900000000, -0.0024044100000000 ] - [ -0.0002366100000000, -0.0064732700000000, 0.0008816900000000 ] - [ -0.0046233300000000, 0.0033293100000000, -0.0002923700000000 ] - [ -0.0044065700000000, 0.0034509100000000, -0.0002410100000000 ] - [ 0.0036353800000000, 0.0018717700000000, 0.0001459800000000 ] - [ 0.0050523700000000, 0.0027169800000000, 0.0007450600000000 ] - [ 0.0044166300000000, -0.0035666500000000, 0.0004830100000000 ] - [ 0.0047267300000000, -0.0035731000000000, 0.0000944400000000 ] - [ -0.0064235000000000, -0.0037033900000000, -0.0009059100000000 ] - [ -0.0044837100000000, -0.0042815400000000, -0.0000500700000000 ] - [ -0.0025952100000000, -0.0004929700000000, 0.0058902300000000 ] - [ -0.0024160900000000, -0.0006361700000000, 0.0051024500000000 ] - [ 0.0001121200000000, -0.0018671200000000, -0.0054210100000000 ] - [ 0.0021801900000000, -0.0011219300000000, -0.0052685200000000 ] - [ 0.0024983400000000, 0.0003167100000000, -0.0054171200000000 ] - [ 0.0025180800000000, 0.0005256700000000, -0.0053306100000000 ] - [ -0.0036394700000000, -0.0010490300000000, 0.0040136700000000 ] - [ -0.0021552600000000, 0.0004321400000000, 0.0055232400000000 ] - [ -0.0016145100000000, -0.0023348000000000, 0.0016922600000000 ] - [ -0.0009803800000000, -0.0030133400000000, 0.0012202500000000 ] - [ -0.0010042100000000, 0.0140859700000000, -0.0129159300000000 ] - [ 0.0009950800000000, -0.0036207000000000, -0.0012148000000000 ] - [ 0.0012803700000000, 0.0022701900000000, -0.0015804800000000 ] - [ 0.0010056600000000, 0.0029404400000000, -0.0012262600000000 ] - [ -0.0016663100000000, 0.0015937700000000, 0.0014217300000000 ] - [ -0.0011977300000000, 0.0070914800000000, -0.0017154100000000 ] - [ 0.0000410900000000, 0.0057626500000000, -0.0001732800000000 ] - [ -0.0009611100000000, 0.0076536000000000, 0.0021742700000000 ] - [ -0.0001234100000000, -0.0056886600000000, 0.0004037200000000 ] - [ 0.0000322600000000, -0.0067396500000000, -0.0006313100000000 ] - [ -0.0014486100000000, -0.0016033800000000, -0.0003111900000000 ] - [ -0.0005452200000000, 0.0005785000000000, -0.0000097100000000 ] - [ 0.0013706100000000, -0.0014453700000000, -0.0005651600000000 ] - [ 0.0005156000000000, 0.0007376800000000, 0.0000244000000000 ] - [ 0.0004874300000000, 0.0001285700000000, 0.0000512000000000 ] - [ 0.0005917300000000, -0.0002789600000000, 0.0000669100000000 ] - [ -0.0006322600000000, 0.0003105700000000, -0.0000807300000000 ] - [ -0.0010280300000000, -0.0012262000000000, -0.0016823900000000 ] - [ -0.0004051400000000, 0.0004203000000000, -0.0004758000000000 ] - [ -0.0000784600000000, -0.0000303000000000, 0.0002694000000000 ] - [ 0.0003595700000000, 0.0014979900000000, -0.0006214500000000 ] - [ -0.0007692900000000, 0.0010150700000000, 0.0007803400000000 ] - [ 0.0005949800000000, -0.0001749800000000, 0.0007290700000000 ] - [ 0.0003664100000000, 0.0000207500000000, -0.0001176600000000 ] - [ -0.0002768100000000, -0.0003032800000000, 0.0002979600000000 ] - [ -0.0004346700000000, -0.0001176300000000, -0.0002514900000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0037270800000000, 0.0020286500000000, -0.0045694200000000 ] - [ 0.0043376900000000, 0.0040974300000000, -0.0075228100000000 ] - [ -0.0043324400000000, 0.0008513800000000, 0.0055758700000000 ] - [ -0.0101761900000000, -0.0094541900000000, -0.0026076800000000 ] - [ -0.0034591500000000, -0.0011277100000000, 0.0044209200000000 ] - [ -0.0038509300000000, -0.0030111000000000, 0.0058927700000000 ] - [ 0.0073809600000000, -0.0050243200000000, -0.0115358300000000 ] - [ 0.0036507700000000, -0.0050239100000000, -0.0039265900000000 ] - [ -0.0196401300000000, 0.0699885800000000, 0.0078940700000000 ] - [ -0.0003034600000000, -0.0062871200000000, 0.0002363700000000 ] - [ -0.0000831300000000, -0.0029520400000000, -0.0008217400000000 ] - [ 0.0002949400000000, -0.0053042200000000, -0.0004672800000000 ] - [ -0.0008880400000000, 0.0025845600000000, -0.0007519000000000 ] - [ -0.0060454500000000, 0.0204933000000000, -0.0047224000000000 ] - [ 0.0002056100000000, 0.0038909500000000, 0.0003799000000000 ] - [ -0.0000797700000000, 0.0056432100000000, 0.0001173900000000 ] - [ 0.0031764300000000, 0.0019669600000000, -0.0044116100000000 ] - [ 0.0038584700000000, 0.0022513100000000, -0.0052706900000000 ] - [ -0.0125574800000000, 0.0091016300000000, 0.0054972500000000 ] - [ -0.0037374700000000, 0.0013404400000000, 0.0050601100000000 ] - [ -0.0036673600000000, -0.0024900100000000, 0.0050655500000000 ] - [ -0.0037248600000000, -0.0024109000000000, 0.0053256900000000 ] - [ 0.0032311100000000, -0.0040714900000000, -0.0058235200000000 ] - [ 0.0040483300000000, -0.0004704200000000, -0.0049225300000000 ] - [ -0.0005763200000000, -0.0068058600000000, -0.0004975200000000 ] - [ -0.0014670500000000, -0.0068014900000000, 0.0015053900000000 ] - [ 0.0002577800000000, -0.0050750200000000, -0.0000896400000000 ] - [ 0.0007652500000000, -0.0050727900000000, -0.0008626100000000 ] - [ -0.0048519600000000, -0.0033703200000000, -0.0043927100000000 ] - [ 0.0005087600000000, 0.0031000800000000, 0.0000729200000000 ] - [ -0.0003575700000000, 0.0047571500000000, 0.0003718500000000 ] - [ -0.0001358400000000, 0.0046683300000000, 0.0002971300000000 ] - [ -0.0047237400000000, 0.0025267600000000, 0.0001287500000000 ] - [ -0.0045726500000000, 0.0039263000000000, -0.0002058000000000 ] - [ 0.0386670200000000, -0.0296499000000000, 0.0084791700000000 ] - [ 0.0045650600000000, 0.0048188700000000, -0.0000175700000000 ] - [ 0.0044473200000000, -0.0029391300000000, 0.0001907300000000 ] - [ 0.0044238500000000, -0.0044565900000000, 0.0009036100000000 ] - [ -0.0043521300000000, -0.0023962500000000, -0.0003296600000000 ] - [ -0.0040351300000000, -0.0132846000000000, 0.0036331800000000 ] - [ -0.0025821400000000, -0.0001090000000000, 0.0050502800000000 ] - [ -0.0021708200000000, -0.0011193800000000, 0.0064686900000000 ] - [ 0.0028295100000000, 0.0003896800000000, -0.0050231200000000 ] - [ -0.0011789900000000, -0.0108621400000000, -0.0227040600000000 ] - [ 0.0025696500000000, -0.0002407600000000, -0.0048590600000000 ] - [ 0.0024591000000000, 0.0007620300000000, -0.0054453300000000 ] - [ -0.0034326100000000, -0.0023573500000000, 0.0049786600000000 ] - [ -0.0018149400000000, 0.0020951300000000, 0.0050807600000000 ] - [ -0.0010630300000000, -0.0023940000000000, 0.0012060300000000 ] - [ -0.0018838600000000, -0.0028147000000000, 0.0021930700000000 ] - [ 0.0015962300000000, -0.0014221700000000, -0.0016283300000000 ] - [ 0.0049398300000000, -0.0027748900000000, -0.0017933100000000 ] - [ 0.0009012600000000, 0.0022243200000000, -0.0011767200000000 ] - [ 0.0011616000000000, 0.0029057100000000, -0.0014276100000000 ] - [ -0.0011113000000000, 0.0020016300000000, 0.0008867100000000 ] - [ -0.0014298700000000, 0.0035535600000000, 0.0009725100000000 ] - [ -0.0001088900000000, 0.0066626300000000, -0.0007711600000000 ] - [ -0.0002544800000000, 0.0068962700000000, 0.0041874900000000 ] - [ -0.0008612900000000, -0.0065229000000000, 0.0024059900000000 ] - [ 0.0002360400000000, -0.0059181400000000, -0.0008793400000000 ] - [ -0.0044262900000000, 0.0034411500000000, -0.0001994800000000 ] - [ -0.0046420900000000, 0.0033219100000000, -0.0002498700000000 ] - [ 0.0053947600000000, 0.0048990600000000, 0.0003490800000000 ] - [ 0.0039955900000000, 0.0040608200000000, -0.0002496800000000 ] - [ 0.0046330200000000, -0.0032057800000000, 0.0000099900000000 ] - [ 0.0043240900000000, -0.0031976900000000, 0.0003972600000000 ] - [ -0.0026353700000000, -0.0030678800000000, 0.0004131600000000 ] - [ -0.0045689500000000, -0.0024894800000000, -0.0004415300000000 ] - [ -0.0025042700000000, -0.0003939200000000, 0.0046782500000000 ] - [ -0.0026819700000000, -0.0002502800000000, 0.0054645300000000 ] - [ 0.0049871900000000, 0.0009866100000000, -0.0051472000000000 ] - [ 0.0029181300000000, 0.0002339100000000, -0.0052971000000000 ] - [ 0.0026001600000000, 0.0005690900000000, -0.0051502500000000 ] - [ 0.0025806500000000, 0.0003604700000000, -0.0052383100000000 ] - [ -0.0014692100000000, 0.0019249200000000, 0.0065434600000000 ] - [ -0.0029460800000000, 0.0004511100000000, 0.0050436700000000 ] - [ -0.0005045900000000, -0.0030367500000000, 0.0011052800000000 ] - [ -0.0011388400000000, -0.0023595600000000, 0.0015768700000000 ] - [ 0.0033155300000000, -0.0190965400000000, 0.0097220500000000 ] - [ 0.0011232600000000, -0.0017507400000000, -0.0015801100000000 ] - [ 0.0008384700000000, 0.0031014700000000, -0.0012166400000000 ] - [ 0.0011131400000000, 0.0024322000000000, -0.0015715100000000 ] - [ -0.0004553900000000, 0.0037762600000000, 0.0013775700000000 ] - [ -0.0009118400000000, -0.0017068700000000, 0.0044994600000000 ] - [ -0.0000414600000000, 0.0066302900000000, 0.0001748400000000 ] - [ 0.0009545700000000, 0.0047432900000000, -0.0021671800000000 ] - [ 0.0001221700000000, -0.0067030000000000, -0.0004028400000000 ] - [ -0.0000330500000000, -0.0056554000000000, 0.0006299000000000 ] - [ 0.0005617000000000, 0.0018880200000000, 0.0001934200000000 ] - [ -0.0003408100000000, -0.0002888400000000, -0.0001096900000000 ] - [ -0.0004829800000000, 0.0017336400000000, 0.0006870100000000 ] - [ 0.0003705600000000, -0.0004471200000000, 0.0000939800000000 ] - [ 0.0003979400000000, -0.0004162000000000, 0.0000677800000000 ] - [ 0.0002932200000000, -0.0000102200000000, 0.0000553800000000 ] - [ -0.0002541600000000, -0.0005974400000000, -0.0000382200000000 ] - [ 0.0001457400000000, 0.0009383900000000, 0.0015627700000000 ] - [ -0.0004800000000000, -0.0001326100000000, 0.0003563200000000 ] - [ -0.0008048100000000, 0.0003167300000000, -0.0003889300000000 ] - [ 0.0005251800000000, -0.0012124900000000, 0.0007415900000000 ] - [ 0.0016483300000000, -0.0007245800000000, -0.0006632700000000 ] - [ 0.0002896300000000, -0.0001127200000000, -0.0006072300000000 ] - [ 0.0005180200000000, -0.0003091000000000, 0.0002378800000000 ] - [ -0.0006085100000000, 0.0000160700000000, -0.0004159800000000 ] - [ -0.0004495800000000, -0.0001722100000000, 0.0001322500000000 ]- atom: 9 displacement: [ -0.0008421791854741, 0.0000000000000000, 0.0099644736047397 ] forces: - [ 0.0037117200000000, 0.0022740500000000, -0.0047556000000000 ] - [ 0.0037708600000000, 0.0029056900000000, -0.0033368800000000 ] - [ -0.0035719600000000, 0.0025456600000000, 0.0040860900000000 ] - [ 0.0050296300000000, 0.0111023200000000, -0.0071682600000000 ] - [ -0.0041826300000000, -0.0030601100000000, 0.0068989800000000 ] - [ -0.0039165200000000, -0.0028692500000000, 0.0061663300000000 ] - [ -0.0028634200000000, 0.0021295600000000, -0.0056988200000000 ] - [ 0.0041422800000000, -0.0045011000000000, -0.0048933000000000 ] - [ -0.0030564600000000, -0.0129760500000000, -0.0720190300000000 ] - [ -0.0001795200000000, -0.0044629100000000, 0.0000808600000000 ] - [ -0.0003353400000000, -0.0050189100000000, 0.0007199000000000 ] - [ -0.0000274200000000, -0.0046929500000000, -0.0001392200000000 ] - [ 0.0005088500000000, 0.0048789500000000, -0.0016452900000000 ] - [ -0.0084045600000000, 0.0084091200000000, -0.0023765200000000 ] - [ -0.0002111800000000, 0.0045621600000000, 0.0008308100000000 ] - [ -0.0003020600000000, 0.0043206800000000, 0.0016846500000000 ] - [ 0.0033442100000000, 0.0016866300000000, -0.0035144500000000 ] - [ 0.0037212900000000, 0.0025774600000000, -0.0054084200000000 ] - [ -0.0137954400000000, 0.0053452400000000, 0.0040951300000000 ] - [ -0.0036005600000000, 0.0024581900000000, 0.0049222400000000 ] - [ -0.0038304500000000, -0.0025992000000000, 0.0057226800000000 ] - [ -0.0040011100000000, -0.0030399800000000, 0.0066178400000000 ] - [ 0.0039037700000000, -0.0025368300000000, -0.0053555600000000 ] - [ 0.0035169100000000, -0.0027657900000000, -0.0057110900000000 ] - [ -0.0000471500000000, -0.0058381500000000, -0.0022689400000000 ] - [ 0.0002424300000000, -0.0037572000000000, -0.0022317400000000 ] - [ 0.0001296500000000, -0.0051282700000000, 0.0003284500000000 ] - [ -0.0004612400000000, -0.0043120800000000, 0.0002787200000000 ] - [ 0.0042783100000000, 0.0081948900000000, -0.0104266800000000 ] - [ 0.0009155100000000, 0.0041795800000000, -0.0023475500000000 ] - [ -0.0004284100000000, 0.0046014800000000, 0.0010546500000000 ] - [ -0.0003158600000000, 0.0045084500000000, 0.0009993600000000 ] - [ -0.0042835800000000, 0.0035791700000000, -0.0009105500000000 ] - [ -0.0043953700000000, 0.0034528300000000, -0.0005362800000000 ] - [ 0.0075920300000000, 0.0003708100000000, 0.0084425500000000 ] - [ 0.0045549700000000, 0.0024741300000000, 0.0010749700000000 ] - [ 0.0045798800000000, -0.0033780400000000, 0.0000255800000000 ] - [ 0.0047514800000000, -0.0034381800000000, -0.0001903800000000 ] - [ -0.0047594200000000, -0.0038353300000000, 0.0002414600000000 ] - [ -0.0027741400000000, -0.0044978100000000, 0.0087488000000000 ] - [ -0.0025500100000000, -0.0003106100000000, 0.0050387100000000 ] - [ -0.0026040200000000, -0.0003633200000000, 0.0041266600000000 ] - [ 0.0023378900000000, -0.0007583000000000, -0.0048289700000000 ] - [ 0.0079152000000000, 0.0113551500000000, 0.0461316900000000 ] - [ 0.0025608500000000, 0.0007187900000000, -0.0062018300000000 ] - [ 0.0025329400000000, 0.0005482300000000, -0.0055680800000000 ] - [ -0.0016894800000000, 0.0003541000000000, 0.0051719400000000 ] - [ -0.0021427700000000, 0.0016263600000000, 0.0050857900000000 ] - [ -0.0010882200000000, -0.0025060900000000, 0.0011111200000000 ] - [ -0.0006842600000000, -0.0029237900000000, 0.0001855000000000 ] - [ 0.0009442900000000, -0.0022205100000000, -0.0006029700000000 ] - [ -0.0014710100000000, -0.0027692300000000, 0.0019768400000000 ] - [ 0.0013959000000000, 0.0028445500000000, -0.0019990700000000 ] - [ 0.0012118400000000, 0.0027486700000000, -0.0017024800000000 ] - [ -0.0001944700000000, -0.0042022400000000, 0.0027117700000000 ] - [ -0.0017290500000000, 0.0029233900000000, 0.0018077900000000 ] - [ -0.0002736900000000, 0.0068655100000000, -0.0000039800000000 ] - [ -0.0013860000000000, 0.0036657900000000, 0.0001675000000000 ] - [ 0.0008626400000000, -0.0067822400000000, -0.0012385700000000 ] - [ 0.0000445200000000, -0.0058448500000000, -0.0008126400000000 ] - [ -0.0043082800000000, 0.0034797300000000, -0.0005256600000000 ] - [ -0.0043719800000000, 0.0035186600000000, -0.0007436700000000 ] - [ 0.0028148200000000, 0.0025240200000000, 0.0014690000000000 ] - [ 0.0043847600000000, 0.0027522600000000, 0.0012786200000000 ] - [ 0.0046132800000000, -0.0031247600000000, -0.0003956300000000 ] - [ 0.0048715100000000, -0.0035460100000000, 0.0000457100000000 ] - [ -0.0045643300000000, -0.0033448400000000, 0.0019022700000000 ] - [ -0.0051889700000000, -0.0036026600000000, 0.0002601100000000 ] - [ -0.0024848500000000, -0.0000914000000000, 0.0045210500000000 ] - [ -0.0024699200000000, -0.0004971900000000, 0.0049669800000000 ] - [ 0.0060414400000000, 0.0015736500000000, -0.0044926800000000 ] - [ 0.0024767700000000, -0.0005341800000000, -0.0045164400000000 ] - [ 0.0025619300000000, 0.0004973600000000, -0.0056702400000000 ] - [ 0.0025553500000000, 0.0006077300000000, -0.0057384200000000 ] - [ -0.0026030600000000, 0.0003713600000000, 0.0076124200000000 ] - [ -0.0025622300000000, 0.0013379800000000, 0.0056762800000000 ] - [ -0.0007231100000000, -0.0024850200000000, 0.0008486900000000 ] - [ -0.0011180500000000, -0.0027324900000000, 0.0012003500000000 ] - [ 0.0038851000000000, -0.0124359900000000, 0.0137261600000000 ] - [ 0.0009653500000000, -0.0029067500000000, -0.0008963300000000 ] - [ 0.0010949200000000, 0.0027070100000000, -0.0017461900000000 ] - [ 0.0012183900000000, 0.0027725400000000, -0.0019487600000000 ] - [ -0.0011874400000000, 0.0028741400000000, 0.0020702600000000 ] - [ 0.0000858900000000, 0.0025948400000000, 0.0019797700000000 ] - [ -0.0000351800000000, 0.0063332700000000, 0.0002108300000000 ] - [ 0.0008247600000000, 0.0061839200000000, -0.0017974700000000 ] - [ 0.0000145300000000, -0.0059418300000000, -0.0010372300000000 ] - [ -0.0000149800000000, -0.0061071600000000, -0.0002465900000000 ] - [ -0.0004328600000000, -0.0005690900000000, 0.0023819500000000 ] - [ -0.0005381100000000, 0.0003119400000000, -0.0000719900000000 ] - [ 0.0016976200000000, -0.0008705300000000, 0.0002620100000000 ] - [ 0.0005418600000000, 0.0004044100000000, -0.0000113100000000 ] - [ 0.0003532900000000, -0.0000324300000000, 0.0002175600000000 ] - [ 0.0004097600000000, -0.0002280300000000, 0.0006427700000000 ] - [ -0.0003567200000000, -0.0000306800000000, 0.0000072700000000 ] - [ -0.0003716400000000, -0.0011315000000000, 0.0028331700000000 ] - [ -0.0005120300000000, -0.0001245600000000, 0.0001423100000000 ] - [ -0.0003635200000000, 0.0004126600000000, 0.0001026200000000 ] - [ 0.0004794800000000, -0.0012152600000000, 0.0005798000000000 ] - [ -0.0008873800000000, 0.0017406400000000, 0.0005687700000000 ] - [ 0.0008743300000000, 0.0002437000000000, 0.0012092200000000 ] - [ 0.0004536200000000, -0.0002738800000000, 0.0002880900000000 ] - [ -0.0006198500000000, 0.0001685200000000, 0.0000879500000000 ] - [ -0.0004473500000000, -0.0004023600000000, 0.0001043800000000 ]- atom: 9 displacement: [ 0.0008421791854741, 0.0000000000000000, -0.0099644736047397 ] forces: - [ 0.0038133700000000, 0.0026929900000000, -0.0059595500000000 ] - [ 0.0037511600000000, 0.0020612600000000, -0.0073710700000000 ] - [ -0.0039516300000000, 0.0024028400000000, 0.0066357500000000 ] - [ -0.0125611600000000, -0.0061225100000000, 0.0179089400000000 ] - [ -0.0033463000000000, -0.0019071200000000, 0.0038295600000000 ] - [ -0.0036082000000000, -0.0020956700000000, 0.0045489500000000 ] - [ 0.0103075200000000, -0.0070636900000000, -0.0050538000000000 ] - [ 0.0033810900000000, -0.0004456500000000, -0.0058343000000000 ] - [ 0.0030852500000000, 0.0046317000000000, 0.0748895100000000 ] - [ -0.0000808600000000, -0.0048438800000000, 0.0007997200000000 ] - [ 0.0005978700000000, -0.0042970200000000, -0.0016006100000000 ] - [ 0.0002920500000000, -0.0046162900000000, -0.0007466400000000 ] - [ -0.0002414400000000, 0.0044362400000000, 0.0007604700000000 ] - [ 0.0086885300000000, 0.0009145600000000, 0.0014286700000000 ] - [ -0.0000556000000000, 0.0047474700000000, 0.0000575300000000 ] - [ 0.0000387300000000, 0.0049822700000000, -0.0007922000000000 ] - [ 0.0041816000000000, 0.0032819900000000, -0.0072053800000000 ] - [ 0.0038029600000000, 0.0023895100000000, -0.0053077700000000 ] - [ 0.0062934500000000, -0.0004006700000000, 0.0066380800000000 ] - [ -0.0039229200000000, 0.0025146600000000, 0.0057914600000000 ] - [ -0.0036946400000000, -0.0023692700000000, 0.0049964000000000 ] - [ -0.0035226800000000, -0.0019274000000000, 0.0041063300000000 ] - [ 0.0036297300000000, -0.0024177200000000, -0.0053592600000000 ] - [ 0.0040129500000000, -0.0022172400000000, -0.0050247400000000 ] - [ -0.0001917600000000, -0.0034877200000000, 0.0031453000000000 ] - [ -0.0005092400000000, -0.0055484000000000, 0.0031316500000000 ] - [ 0.0001349900000000, -0.0041825900000000, -0.0012116800000000 ] - [ 0.0007242400000000, -0.0049945700000000, -0.0011618900000000 ] - [ -0.0039743800000000, 0.0011438200000000, 0.0094688800000000 ] - [ -0.0006520200000000, 0.0051442700000000, 0.0014561900000000 ] - [ 0.0001636600000000, 0.0047057100000000, -0.0001663300000000 ] - [ 0.0000506700000000, 0.0048022000000000, -0.0001110400000000 ] - [ -0.0047649900000000, 0.0031921400000000, 0.0004176500000000 ] - [ -0.0046533800000000, 0.0033163700000000, 0.0000436800000000 ] - [ 0.0016113600000000, 0.0062879100000000, -0.0079021900000000 ] - [ 0.0044922200000000, 0.0043041200000000, -0.0005871000000000 ] - [ 0.0044695900000000, -0.0033952400000000, 0.0004667600000000 ] - [ 0.0042986800000000, -0.0033341700000000, 0.0006819800000000 ] - [ -0.0042931400000000, -0.0029387900000000, -0.0007325100000000 ] - [ -0.0064131700000000, -0.0024331600000000, -0.0091150400000000 ] - [ -0.0025486900000000, -0.0005769300000000, 0.0055294400000000 ] - [ -0.0024978500000000, -0.0005192500000000, 0.0064357300000000 ] - [ 0.0027636400000000, -0.0001224400000000, -0.0057416500000000 ] - [ -0.0032619400000000, -0.0132873500000000, -0.0585694800000000 ] - [ 0.0025394600000000, 0.0001701400000000, -0.0043732500000000 ] - [ 0.0025665800000000, 0.0003376300000000, -0.0049998200000000 ] - [ -0.0033959000000000, 0.0005414600000000, 0.0054031100000000 ] - [ -0.0029617700000000, -0.0007523600000000, 0.0054855100000000 ] - [ -0.0010301500000000, -0.0028653800000000, 0.0016857900000000 ] - [ -0.0014294100000000, -0.0024470400000000, 0.0026093900000000 ] - [ 0.0011694800000000, -0.0031507800000000, -0.0021911500000000 ] - [ 0.0036024400000000, -0.0026002400000000, -0.0047703300000000 ] - [ 0.0007252700000000, 0.0025306000000000, -0.0008009000000000 ] - [ 0.0009068000000000, 0.0026222600000000, -0.0010944200000000 ] - [ -0.0019217600000000, 0.0095404500000000, 0.0001778800000000 ] - [ -0.0003856500000000, 0.0024425500000000, 0.0009923800000000 ] - [ 0.0002727400000000, 0.0055265500000000, 0.0000031000000000 ] - [ 0.0013802200000000, 0.0086995800000000, -0.0001798500000000 ] - [ -0.0008576800000000, -0.0056139800000000, 0.0012363900000000 ] - [ -0.0000446200000000, -0.0065474200000000, 0.0008170500000000 ] - [ -0.0047403300000000, 0.0032921200000000, 0.0000318600000000 ] - [ -0.0046765600000000, 0.0032551300000000, 0.0002513500000000 ] - [ 0.0062035100000000, 0.0042391100000000, -0.0009698400000000 ] - [ 0.0046721900000000, 0.0040180100000000, -0.0007816200000000 ] - [ 0.0044356600000000, -0.0036476900000000, 0.0008873600000000 ] - [ 0.0041789600000000, -0.0032257700000000, 0.0004476400000000 ] - [ -0.0044943400000000, -0.0034283600000000, -0.0023969900000000 ] - [ -0.0038577300000000, -0.0031750200000000, -0.0007515800000000 ] - [ -0.0026148200000000, -0.0007947100000000, 0.0060462300000000 ] - [ -0.0026290900000000, -0.0003894000000000, 0.0056008400000000 ] - [ -0.0009450800000000, -0.0024522100000000, -0.0060720600000000 ] - [ 0.0026204200000000, -0.0003583600000000, -0.0060561000000000 ] - [ 0.0025371200000000, 0.0003888800000000, -0.0048992800000000 ] - [ 0.0025437500000000, 0.0002794600000000, -0.0048297200000000 ] - [ -0.0025094100000000, 0.0004955600000000, 0.0029671200000000 ] - [ -0.0025452600000000, -0.0004519400000000, 0.0048934900000000 ] - [ -0.0013960300000000, -0.0028855600000000, 0.0019485800000000 ] - [ -0.0010006900000000, -0.0026398900000000, 0.0015975600000000 ] - [ -0.0015842100000000, 0.0074596800000000, -0.0168482200000000 ] - [ 0.0011542500000000, -0.0024673400000000, -0.0019004500000000 ] - [ 0.0010253000000000, 0.0026630600000000, -0.0010527200000000 ] - [ 0.0009000600000000, 0.0026004200000000, -0.0008503100000000 ] - [ -0.0009374200000000, 0.0024963700000000, 0.0007298600000000 ] - [ -0.0022285600000000, 0.0027737800000000, 0.0008338900000000 ] - [ 0.0000352500000000, 0.0060588200000000, -0.0002109100000000 ] - [ -0.0008268500000000, 0.0062078500000000, 0.0018016700000000 ] - [ -0.0000194100000000, -0.0064451000000000, 0.0010405600000000 ] - [ 0.0000145700000000, -0.0062887000000000, 0.0002417700000000 ] - [ -0.0004535600000000, 0.0008528600000000, -0.0025080900000000 ] - [ -0.0003472700000000, -0.0000231900000000, -0.0000466100000000 ] - [ -0.0008165600000000, 0.0011601400000000, -0.0001412400000000 ] - [ 0.0003436600000000, -0.0001151500000000, 0.0001294900000000 ] - [ 0.0005320000000000, -0.0002537200000000, -0.0000982000000000 ] - [ 0.0004738900000000, -0.0000629600000000, -0.0005239200000000 ] - [ -0.0005297800000000, -0.0002539600000000, -0.0001258400000000 ] - [ -0.0005171900000000, 0.0008217500000000, -0.0029256000000000 ] - [ -0.0003726500000000, 0.0004125900000000, -0.0002617300000000 ] - [ -0.0005205100000000, -0.0001254900000000, -0.0002222900000000 ] - [ 0.0004045200000000, 0.0015036800000000, -0.0004648500000000 ] - [ 0.0017683900000000, -0.0014521000000000, -0.0004510500000000 ] - [ 0.0000144000000000, -0.0005298100000000, -0.0010755400000000 ] - [ 0.0004304200000000, -0.0000138800000000, -0.0001693200000000 ] - [ -0.0002639100000000, -0.0004568600000000, -0.0002050500000000 ] - [ -0.0004364900000000, 0.0001166200000000, -0.0002254200000000 ]- atom: 33 displacement: [ 0.0099990052862033, 0.0000000000000000, -0.0001410435623406 ] forces: - [ 0.0034646800000000, 0.0015323000000000, -0.0059100100000000 ] - [ 0.0064329300000000, 0.0004748500000000, -0.0061009400000000 ] - [ -0.0038015100000000, 0.0025461700000000, 0.0056066800000000 ] - [ -0.0037582400000000, 0.0026261100000000, 0.0058695300000000 ] - [ -0.0003175300000000, -0.0019131900000000, 0.0058415600000000 ] - [ -0.0035827000000000, -0.0023907600000000, 0.0048965700000000 ] - [ 0.0035957200000000, -0.0019169200000000, -0.0050244200000000 ] - [ 0.0037324600000000, -0.0023484100000000, -0.0050596900000000 ] - [ -0.0003939800000000, -0.0044517000000000, 0.0006688900000000 ] - [ -0.0001501500000000, -0.0046051700000000, 0.0005743200000000 ] - [ 0.0549618000000000, 0.0290807800000000, 0.0070721900000000 ] - [ 0.0000277700000000, -0.0046080100000000, -0.0004349800000000 ] - [ 0.0001881000000000, 0.0047314700000000, -0.0003813300000000 ] - [ 0.0001104800000000, 0.0047608200000000, -0.0002124800000000 ] - [ -0.0002527900000000, 0.0048261500000000, 0.0001922300000000 ] - [ 0.0121710500000000, 0.0050998600000000, 0.0030934000000000 ] - [ 0.0011079200000000, 0.0012584700000000, -0.0058879300000000 ] - [ 0.0038052900000000, 0.0027347900000000, -0.0054590400000000 ] - [ -0.0039383300000000, 0.0027846100000000, 0.0058563100000000 ] - [ -0.0038089500000000, 0.0024691000000000, 0.0053802100000000 ] - [ -0.0039763300000000, -0.0022015700000000, 0.0052897100000000 ] - [ -0.0078560400000000, -0.0043235400000000, 0.0047505100000000 ] - [ 0.0037743900000000, -0.0024867900000000, -0.0053986200000000 ] - [ 0.0036268900000000, -0.0025135700000000, -0.0050073500000000 ] - [ -0.0000892300000000, -0.0045368000000000, 0.0006038900000000 ] - [ -0.0003061500000000, -0.0047515000000000, 0.0006469400000000 ] - [ -0.0006518800000000, -0.0051935000000000, -0.0006650400000000 ] - [ -0.0005716200000000, -0.0037740400000000, -0.0022226600000000 ] - [ -0.0001057800000000, 0.0045447000000000, -0.0003666100000000 ] - [ 0.0001079100000000, 0.0048591400000000, -0.0000947800000000 ] - [ -0.0016887300000000, 0.0065371100000000, 0.0002508200000000 ] - [ -0.0001120000000000, 0.0046208200000000, -0.0002297800000000 ] - [ -0.0791792000000000, -0.0231005500000000, -0.0012397600000000 ] - [ -0.0044996000000000, 0.0035690500000000, -0.0000772100000000 ] - [ 0.0046969700000000, 0.0030742900000000, -0.0001196200000000 ] - [ 0.0045267200000000, 0.0033405900000000, 0.0001659000000000 ] - [ 0.0048404400000000, -0.0033238100000000, 0.0004607000000000 ] - [ 0.0006202600000000, -0.0032700500000000, 0.0009455700000000 ] - [ -0.0045135700000000, -0.0033783000000000, -0.0003155100000000 ] - [ -0.0045040100000000, -0.0034655200000000, -0.0004198100000000 ] - [ -0.0025313800000000, -0.0003404900000000, 0.0054791100000000 ] - [ -0.0042867800000000, 0.0036415200000000, 0.0010061500000000 ] - [ 0.0025423900000000, -0.0005039200000000, -0.0054036700000000 ] - [ 0.0024948400000000, -0.0006385400000000, -0.0056766400000000 ] - [ 0.0023766400000000, 0.0010290300000000, -0.0069489900000000 ] - [ 0.0024134000000000, 0.0004867800000000, -0.0051483100000000 ] - [ -0.0025705300000000, 0.0004835000000000, 0.0051689900000000 ] - [ -0.0025599600000000, 0.0003794100000000, 0.0052156700000000 ] - [ -0.0014784800000000, -0.0034295400000000, 0.0012743600000000 ] - [ -0.0023645300000000, -0.0032985000000000, 0.0024756100000000 ] - [ 0.0010597000000000, -0.0027357300000000, -0.0014676400000000 ] - [ 0.0011604600000000, -0.0026117000000000, -0.0016908000000000 ] - [ 0.0025184300000000, 0.0002240300000000, 0.0033454500000000 ] - [ 0.0011493000000000, 0.0026348000000000, -0.0012455600000000 ] - [ -0.0009472400000000, 0.0027301400000000, 0.0012259700000000 ] - [ -0.0010406900000000, 0.0026257800000000, 0.0012533200000000 ] - [ 0.0000040100000000, 0.0060914000000000, -0.0001297800000000 ] - [ -0.0003904500000000, 0.0066110100000000, -0.0003633800000000 ] - [ 0.0001194700000000, -0.0064920600000000, -0.0012749200000000 ] - [ -0.0002436800000000, -0.0064327400000000, -0.0000679100000000 ] - [ -0.0035444400000000, 0.0033417400000000, -0.0001886900000000 ] - [ -0.0035458600000000, 0.0036252300000000, 0.0005982000000000 ] - [ 0.0045831400000000, 0.0034206700000000, 0.0002074100000000 ] - [ 0.0045821400000000, 0.0034293100000000, 0.0001097200000000 ] - [ 0.0050761500000000, -0.0037826600000000, 0.0004198400000000 ] - [ 0.0046293900000000, -0.0036453500000000, 0.0004215100000000 ] - [ -0.0044333700000000, -0.0034891500000000, -0.0003415500000000 ] - [ -0.0043875400000000, -0.0033877700000000, -0.0003435100000000 ] - [ -0.0007172200000000, -0.0006116500000000, 0.0055875700000000 ] - [ -0.0023565400000000, -0.0006252300000000, 0.0056863600000000 ] - [ 0.0025586700000000, -0.0005414600000000, -0.0054485700000000 ] - [ 0.0025740400000000, -0.0004194300000000, -0.0053699300000000 ] - [ 0.0028197500000000, 0.0001212500000000, -0.0050698100000000 ] - [ 0.0033974700000000, 0.0000834900000000, -0.0050287600000000 ] - [ -0.0025012800000000, 0.0004145100000000, 0.0052856400000000 ] - [ -0.0025075800000000, 0.0003715200000000, 0.0049051300000000 ] - [ 0.0040015800000000, -0.0010358300000000, 0.0011419300000000 ] - [ -0.0010677400000000, -0.0026988600000000, 0.0014950800000000 ] - [ 0.0012103900000000, -0.0026960800000000, -0.0013936500000000 ] - [ 0.0010487900000000, -0.0027225400000000, -0.0014782800000000 ] - [ 0.0012813600000000, 0.0027824600000000, -0.0015040800000000 ] - [ 0.0066609900000000, -0.0046945100000000, -0.0096478600000000 ] - [ -0.0011035500000000, 0.0026234200000000, 0.0014033600000000 ] - [ -0.0009847800000000, 0.0026500000000000, 0.0012948300000000 ] - [ -0.0000259400000000, 0.0060986300000000, 0.0000224700000000 ] - [ 0.0004687900000000, 0.0063120300000000, -0.0006015000000000 ] - [ 0.0003361700000000, -0.0058207900000000, -0.0002992400000000 ] - [ 0.0000444100000000, -0.0063599500000000, 0.0000912000000000 ] - [ 0.0005708400000000, -0.0002186300000000, 0.0022122400000000 ] - [ -0.0004218400000000, 0.0001590000000000, -0.0000332600000000 ] - [ 0.0004551700000000, 0.0003156000000000, 0.0006409500000000 ] - [ 0.0004117900000000, 0.0000947100000000, 0.0000512200000000 ] - [ 0.0005160500000000, -0.0001279000000000, 0.0000365200000000 ] - [ 0.0005828100000000, -0.0003533100000000, -0.0001877000000000 ] - [ -0.0004848900000000, -0.0001521100000000, -0.0000626500000000 ] - [ -0.0002143800000000, -0.0003429800000000, 0.0006125300000000 ] - [ -0.0004335700000000, 0.0004058200000000, 0.0000266200000000 ] - [ -0.0007828500000000, -0.0002480300000000, 0.0000428700000000 ] - [ 0.0004564400000000, 0.0001661800000000, 0.0001524900000000 ] - [ 0.0004271800000000, 0.0000813600000000, 0.0000353800000000 ] - [ 0.0001864100000000, -0.0003479700000000, -0.0000007200000000 ] - [ 0.0004003100000000, 0.0006495300000000, 0.0003017900000000 ] - [ -0.0004596700000000, -0.0001413800000000, -0.0003685300000000 ] - [ -0.0004656200000000, -0.0000545600000000, 0.0000200100000000 ]- atom: 33 displacement: [ -0.0099990052862033, 0.0000000000000000, 0.0001410435623406 ] forces: - [ 0.0040822100000000, 0.0034414000000000, -0.0047997000000000 ] - [ 0.0010967600000000, 0.0044919200000000, -0.0046140900000000 ] - [ -0.0037215700000000, 0.0024222900000000, 0.0051049400000000 ] - [ -0.0037667000000000, 0.0023375700000000, 0.0048410500000000 ] - [ -0.0072191700000000, -0.0030671900000000, 0.0048046600000000 ] - [ -0.0039426800000000, -0.0025754200000000, 0.0058190200000000 ] - [ 0.0039385400000000, -0.0030873300000000, -0.0057122900000000 ] - [ 0.0037924300000000, -0.0026169200000000, -0.0056563200000000 ] - [ 0.0001383500000000, -0.0048595800000000, 0.0002118900000000 ] - [ -0.0001119800000000, -0.0047014700000000, 0.0003085100000000 ] - [ -0.0565954600000000, -0.0400165300000000, -0.0081259400000000 ] - [ 0.0002318100000000, -0.0046963100000000, -0.0004550600000000 ] - [ 0.0000751700000000, 0.0045781700000000, -0.0005068000000000 ] - [ 0.0001496100000000, 0.0045401400000000, -0.0006745000000000 ] - [ -0.0000043400000000, 0.0044771700000000, 0.0006948200000000 ] - [ -0.0122004200000000, 0.0039314200000000, -0.0023646900000000 ] - [ 0.0064173600000000, 0.0037248600000000, -0.0048285600000000 ] - [ 0.0037164600000000, 0.0022312800000000, -0.0052570500000000 ] - [ -0.0035825300000000, 0.0021763900000000, 0.0048486200000000 ] - [ -0.0037141400000000, 0.0024967900000000, 0.0053305600000000 ] - [ -0.0035469700000000, -0.0027718600000000, 0.0054305000000000 ] - [ 0.0003404000000000, -0.0006403900000000, 0.0059856700000000 ] - [ 0.0037491800000000, -0.0024764900000000, -0.0053109800000000 ] - [ 0.0038954100000000, -0.0024516300000000, -0.0057061400000000 ] - [ -0.0001747500000000, -0.0047736200000000, 0.0002756600000000 ] - [ 0.0000425900000000, -0.0045555800000000, 0.0002345500000000 ] - [ 0.0008981900000000, -0.0041508900000000, -0.0002158900000000 ] - [ 0.0008391100000000, -0.0055295700000000, 0.0013320500000000 ] - [ 0.0003757400000000, 0.0047675100000000, -0.0005222200000000 ] - [ 0.0001566400000000, 0.0044517700000000, -0.0007907000000000 ] - [ 0.0014270900000000, 0.0027674800000000, 0.0006456900000000 ] - [ -0.0001541600000000, 0.0047000800000000, 0.0011174700000000 ] - [ 0.0718824700000000, 0.0318470200000000, 0.0011065500000000 ] - [ -0.0045514800000000, 0.0032002000000000, -0.0004132000000000 ] - [ 0.0043500100000000, 0.0037139700000000, 0.0006230200000000 ] - [ 0.0045229500000000, 0.0034290700000000, 0.0003260500000000 ] - [ 0.0042088900000000, -0.0034514000000000, 0.0000297500000000 ] - [ 0.0084217800000000, -0.0034773800000000, -0.0004419500000000 ] - [ -0.0045359800000000, -0.0033951700000000, -0.0001744400000000 ] - [ -0.0045457600000000, -0.0033031200000000, -0.0000715800000000 ] - [ -0.0025591000000000, -0.0005625400000000, 0.0050789900000000 ] - [ -0.0008025900000000, -0.0045306900000000, 0.0095592300000000 ] - [ 0.0025555000000000, -0.0003828000000000, -0.0051630600000000 ] - [ 0.0026031700000000, -0.0002428300000000, -0.0048867100000000 ] - [ 0.0027077200000000, -0.0001487100000000, -0.0036316400000000 ] - [ 0.0026822700000000, 0.0004000700000000, -0.0054176400000000 ] - [ -0.0025260400000000, 0.0004077200000000, 0.0053964100000000 ] - [ -0.0025373300000000, 0.0005047200000000, 0.0053513700000000 ] - [ -0.0006538900000000, -0.0019367000000000, 0.0015272500000000 ] - [ 0.0002409400000000, -0.0020736200000000, 0.0003257700000000 ] - [ 0.0010594500000000, -0.0026364400000000, -0.0013284300000000 ] - [ 0.0009582500000000, -0.0027589100000000, -0.0011043900000000 ] - [ -0.0004257200000000, 0.0051554900000000, -0.0062141500000000 ] - [ 0.0009723500000000, 0.0027345700000000, -0.0015521800000000 ] - [ -0.0011778100000000, 0.0026432600000000, 0.0015717600000000 ] - [ -0.0010781300000000, 0.0027454300000000, 0.0015444300000000 ] - [ -0.0000030500000000, 0.0063029700000000, 0.0001282200000000 ] - [ 0.0003916800000000, 0.0057797400000000, 0.0003697600000000 ] - [ -0.0001306600000000, -0.0058933200000000, 0.0013604900000000 ] - [ 0.0002440300000000, -0.0059606400000000, 0.0000673500000000 ] - [ -0.0054802800000000, 0.0034433300000000, -0.0003025000000000 ] - [ -0.0055038000000000, 0.0031441800000000, -0.0010927600000000 ] - [ 0.0044666400000000, 0.0033482200000000, 0.0002846500000000 ] - [ 0.0044684500000000, 0.0033412900000000, 0.0003814800000000 ] - [ 0.0039638400000000, -0.0029967400000000, 0.0000725000000000 ] - [ 0.0044188400000000, -0.0031264500000000, 0.0000713100000000 ] - [ -0.0046187000000000, -0.0032789900000000, -0.0001475700000000 ] - [ -0.0046620700000000, -0.0033829200000000, -0.0001477100000000 ] - [ -0.0043787500000000, -0.0002555300000000, 0.0049906900000000 ] - [ -0.0027408000000000, -0.0002623900000000, 0.0048838800000000 ] - [ 0.0025406000000000, -0.0003438600000000, -0.0051149600000000 ] - [ 0.0025246500000000, -0.0004668100000000, -0.0051968600000000 ] - [ 0.0022794900000000, 0.0007666400000000, -0.0055031200000000 ] - [ 0.0017017700000000, 0.0007977600000000, -0.0055393900000000 ] - [ -0.0025977400000000, 0.0004707100000000, 0.0052807000000000 ] - [ -0.0025906700000000, 0.0005138300000000, 0.0056605200000000 ] - [ -0.0062210000000000, -0.0043615900000000, 0.0016831700000000 ] - [ -0.0010467400000000, -0.0026761400000000, 0.0013036500000000 ] - [ 0.0009057000000000, -0.0026760800000000, -0.0014020700000000 ] - [ 0.0010697100000000, -0.0026505600000000, -0.0013188100000000 ] - [ 0.0008339400000000, 0.0025942400000000, -0.0012985700000000 ] - [ -0.0045232600000000, 0.0100310200000000, 0.0068105600000000 ] - [ -0.0010125900000000, 0.0027471800000000, 0.0013950400000000 ] - [ -0.0011306200000000, 0.0027238900000000, 0.0015011400000000 ] - [ 0.0000265000000000, 0.0062952200000000, -0.0000199100000000 ] - [ -0.0004730900000000, 0.0060767400000000, 0.0006165100000000 ] - [ -0.0003354300000000, -0.0065716600000000, 0.0002919500000000 ] - [ -0.0000435600000000, -0.0060328800000000, -0.0000969700000000 ] - [ -0.0014552100000000, 0.0005052400000000, -0.0023137500000000 ] - [ -0.0004613700000000, 0.0001293100000000, -0.0000868600000000 ] - [ 0.0004258900000000, -0.0000264600000000, -0.0005233200000000 ] - [ 0.0004730400000000, 0.0001940800000000, 0.0000687200000000 ] - [ 0.0003665700000000, -0.0001579000000000, 0.0000839800000000 ] - [ 0.0003003400000000, 0.0000657500000000, 0.0003106000000000 ] - [ -0.0003972800000000, -0.0001326800000000, -0.0000558600000000 ] - [ -0.0006691500000000, 0.0000526800000000, -0.0007310600000000 ] - [ -0.0004546900000000, -0.0001212000000000, -0.0001498400000000 ] - [ -0.0001031800000000, 0.0005360500000000, -0.0001630900000000 ] - [ 0.0004298500000000, 0.0001206800000000, -0.0000361400000000 ] - [ 0.0004587000000000, 0.0002072000000000, 0.0000831100000000 ] - [ 0.0007047700000000, 0.0000589900000000, 0.0001233200000000 ] - [ 0.0004857800000000, -0.0009369800000000, -0.0001807800000000 ] - [ -0.0004278400000000, -0.0001480100000000, 0.0002514500000000 ] - [ -0.0004193600000000, -0.0002338100000000, -0.0001387700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0027937300000000, 0.0016089100000000, -0.0061213900000000 ] - [ 0.0048253200000000, -0.0000501200000000, -0.0040654100000000 ] - [ -0.0037510000000000, 0.0021354200000000, 0.0051180100000000 ] - [ -0.0038305900000000, 0.0032629400000000, 0.0060832000000000 ] - [ -0.0032256100000000, 0.0012016500000000, 0.0115067700000000 ] - [ -0.0041820100000000, -0.0036043400000000, 0.0049895900000000 ] - [ 0.0027327300000000, 0.0008669400000000, -0.0036492900000000 ] - [ 0.0037929200000000, -0.0028709300000000, -0.0059183400000000 ] - [ -0.0007117100000000, -0.0037916900000000, 0.0005885300000000 ] - [ -0.0003705700000000, -0.0051981300000000, 0.0004908000000000 ] - [ 0.0356001400000000, 0.0283770900000000, 0.0055324100000000 ] - [ 0.0005140100000000, -0.0060941600000000, 0.0005152800000000 ] - [ 0.0001455500000000, 0.0042058800000000, -0.0004342500000000 ] - [ 0.0005795900000000, 0.0057296600000000, -0.0004591100000000 ] - [ -0.0000695900000000, 0.0036606000000000, 0.0008992700000000 ] - [ -0.0072626500000000, 0.0141955300000000, 0.0007175900000000 ] - [ 0.0036301400000000, 0.0039780800000000, -0.0043197100000000 ] - [ 0.0040396900000000, 0.0018452000000000, -0.0050604600000000 ] - [ -0.0038138700000000, 0.0027908600000000, 0.0055730500000000 ] - [ -0.0038328100000000, 0.0024202900000000, 0.0053795500000000 ] - [ -0.0038234500000000, -0.0027536400000000, 0.0055602800000000 ] - [ -0.0012633900000000, -0.0014578200000000, 0.0042162100000000 ] - [ 0.0037900400000000, -0.0026548800000000, -0.0055228600000000 ] - [ 0.0040615400000000, -0.0027049400000000, -0.0058126600000000 ] - [ 0.0000265600000000, -0.0045891800000000, 0.0005875300000000 ] - [ -0.0001330100000000, -0.0047093200000000, 0.0005343900000000 ] - [ -0.0009108600000000, -0.0053363300000000, 0.0001067200000000 ] - [ 0.0009185600000000, -0.0061751000000000, 0.0004904400000000 ] - [ -0.0002396000000000, 0.0044754600000000, -0.0002113700000000 ] - [ 0.0000672000000000, 0.0044652700000000, -0.0006100400000000 ] - [ 0.0011103200000000, 0.0043423800000000, 0.0005107500000000 ] - [ 0.0001024300000000, 0.0037568300000000, 0.0006793700000000 ] - [ -0.0317160200000000, -0.0541925300000000, -0.0098851500000000 ] - [ -0.0043416300000000, 0.0040488500000000, -0.0004052400000000 ] - [ 0.0048301400000000, 0.0017165500000000, -0.0008218300000000 ] - [ 0.0045692600000000, 0.0037191700000000, 0.0002803300000000 ] - [ 0.0045852400000000, -0.0030801400000000, 0.0001165700000000 ] - [ 0.0046663000000000, 0.0043612900000000, 0.0036841100000000 ] - [ -0.0045342100000000, -0.0028806000000000, -0.0003400400000000 ] - [ -0.0044446000000000, -0.0038729200000000, -0.0003860100000000 ] - [ -0.0037839400000000, 0.0025017700000000, 0.0060996300000000 ] - [ -0.0007616600000000, 0.0035150400000000, 0.0017868700000000 ] - [ 0.0026137200000000, -0.0002551100000000, -0.0051756000000000 ] - [ 0.0025828900000000, -0.0010267500000000, -0.0058820900000000 ] - [ 0.0032046200000000, -0.0017448000000000, -0.0037650200000000 ] - [ 0.0022936100000000, 0.0014677900000000, -0.0051877800000000 ] - [ -0.0026351700000000, -0.0000821300000000, 0.0052975300000000 ] - [ -0.0025320600000000, 0.0007005800000000, 0.0054781600000000 ] - [ 0.0002493900000000, -0.0024585400000000, 0.0012194600000000 ] - [ -0.0017117700000000, -0.0023066000000000, 0.0014865600000000 ] - [ 0.0009735200000000, -0.0025998300000000, -0.0013419800000000 ] - [ 0.0012115200000000, -0.0028874900000000, -0.0016907200000000 ] - [ -0.0009629800000000, 0.0008980300000000, -0.0018995500000000 ] - [ 0.0011763400000000, 0.0033234500000000, -0.0013574600000000 ] - [ -0.0003913600000000, 0.0023063100000000, 0.0014205500000000 ] - [ -0.0010846500000000, 0.0028773800000000, 0.0015273900000000 ] - [ -0.0001220200000000, 0.0060358100000000, 0.0006855200000000 ] - [ -0.0000730000000000, 0.0064741100000000, -0.0013240600000000 ] - [ 0.0012284700000000, -0.0070765500000000, -0.0077917900000000 ] - [ 0.0001662500000000, -0.0059367200000000, 0.0006578100000000 ] - [ -0.0042745700000000, 0.0037419600000000, -0.0002337700000000 ] - [ -0.0045775400000000, 0.0037421300000000, -0.0002601900000000 ] - [ 0.0044789600000000, 0.0034927800000000, 0.0001733500000000 ] - [ 0.0044900100000000, 0.0034938600000000, 0.0003868300000000 ] - [ 0.0041271100000000, -0.0036790100000000, 0.0001282100000000 ] - [ 0.0042602600000000, -0.0028222200000000, 0.0001184400000000 ] - [ -0.0044205500000000, -0.0035444300000000, -0.0003320600000000 ] - [ -0.0045225400000000, -0.0032912700000000, -0.0002642800000000 ] - [ -0.0019936300000000, -0.0003426500000000, 0.0053414000000000 ] - [ -0.0028549400000000, 0.0000727800000000, 0.0048912200000000 ] - [ 0.0025142900000000, -0.0005378100000000, -0.0053329800000000 ] - [ 0.0025594100000000, -0.0003161500000000, -0.0053406500000000 ] - [ 0.0024139300000000, 0.0004500800000000, -0.0052850400000000 ] - [ 0.0020237100000000, 0.0008044400000000, -0.0053529300000000 ] - [ -0.0024736500000000, 0.0004862600000000, 0.0052216500000000 ] - [ -0.0026044200000000, 0.0004393500000000, 0.0055618900000000 ] - [ -0.0027970300000000, -0.0053146800000000, 0.0002272500000000 ] - [ -0.0014735500000000, -0.0018671600000000, 0.0012970000000000 ] - [ 0.0010848300000000, -0.0029024500000000, -0.0014413000000000 ] - [ 0.0011620000000000, -0.0024151100000000, -0.0015151600000000 ] - [ 0.0010739900000000, 0.0032080200000000, -0.0014027500000000 ] - [ -0.0009923500000000, 0.0069805900000000, 0.0026577400000000 ] - [ -0.0011055700000000, 0.0029069000000000, 0.0012915800000000 ] - [ -0.0013903400000000, 0.0023858500000000, 0.0016341600000000 ] - [ -0.0000189600000000, 0.0064134500000000, -0.0002098800000000 ] - [ -0.0000211900000000, 0.0057757200000000, -0.0002320600000000 ] - [ -0.0003123100000000, -0.0064901700000000, 0.0009798600000000 ] - [ 0.0000298700000000, -0.0060436700000000, 0.0000437600000000 ] - [ -0.0008762800000000, 0.0011788300000000, -0.0020238500000000 ] - [ -0.0005701500000000, -0.0001486600000000, -0.0000730500000000 ] - [ 0.0004712800000000, 0.0005062000000000, 0.0004410500000000 ] - [ 0.0004676800000000, -0.0000954500000000, -0.0000453800000000 ] - [ 0.0005434700000000, -0.0005325500000000, 0.0000039200000000 ] - [ 0.0003485000000000, 0.0002517900000000, -0.0005146300000000 ] - [ -0.0005991800000000, -0.0005232200000000, -0.0001334300000000 ] - [ -0.0006292300000000, 0.0001622700000000, -0.0005440400000000 ] - [ -0.0003589900000000, 0.0002077000000000, -0.0001439700000000 ] - [ -0.0006971900000000, -0.0001047400000000, 0.0001805900000000 ] - [ 0.0003979100000000, 0.0000801000000000, -0.0000296800000000 ] - [ 0.0004746100000000, 0.0001836600000000, 0.0002567000000000 ] - [ 0.0001448900000000, 0.0001116800000000, -0.0000061000000000 ] - [ 0.0005097800000000, -0.0006905500000000, -0.0002624200000000 ] - [ -0.0001421700000000, -0.0000394100000000, -0.0000059000000000 ] - [ -0.0004360900000000, -0.0002488800000000, -0.0002321100000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0047363900000000, 0.0033648200000000, -0.0046013800000000 ] - [ 0.0026885500000000, 0.0050150300000000, -0.0066526500000000 ] - [ -0.0037742500000000, 0.0028328200000000, 0.0055964200000000 ] - [ -0.0036948800000000, 0.0017053000000000, 0.0046299900000000 ] - [ -0.0042949600000000, -0.0060976800000000, -0.0008028700000000 ] - [ -0.0033418400000000, -0.0013534200000000, 0.0057356000000000 ] - [ 0.0047894400000000, -0.0058145500000000, -0.0070627600000000 ] - [ 0.0037310900000000, -0.0020969000000000, -0.0048004200000000 ] - [ 0.0004435100000000, -0.0055113800000000, 0.0002963500000000 ] - [ 0.0001042200000000, -0.0041140300000000, 0.0003928400000000 ] - [ -0.0364631200000000, -0.0382150800000000, -0.0064957900000000 ] - [ -0.0002460000000000, -0.0032289300000000, -0.0013851700000000 ] - [ 0.0001195900000000, 0.0051015400000000, -0.0004530400000000 ] - [ -0.0003125100000000, 0.0035845500000000, -0.0004298800000000 ] - [ -0.0001929900000000, 0.0056420500000000, -0.0000115700000000 ] - [ 0.0073130500000000, -0.0052456200000000, -0.0001267200000000 ] - [ 0.0038863300000000, 0.0009894800000000, -0.0063986100000000 ] - [ 0.0034876900000000, 0.0031168100000000, -0.0056518400000000 ] - [ -0.0037102800000000, 0.0021784300000000, 0.0051416700000000 ] - [ -0.0036914100000000, 0.0025467300000000, 0.0053320300000000 ] - [ -0.0037025600000000, -0.0022185700000000, 0.0051567400000000 ] - [ -0.0062292600000000, -0.0035003700000000, 0.0065007400000000 ] - [ 0.0037345200000000, -0.0023123400000000, -0.0051905700000000 ] - [ 0.0034656900000000, -0.0022651800000000, -0.0049103400000000 ] - [ -0.0002880700000000, -0.0047186500000000, 0.0002958800000000 ] - [ -0.0001289000000000, -0.0045978600000000, 0.0003466600000000 ] - [ 0.0011466500000000, -0.0039946000000000, -0.0009878700000000 ] - [ -0.0006452700000000, -0.0031490600000000, -0.0013635600000000 ] - [ 0.0005024200000000, 0.0048341500000000, -0.0006725200000000 ] - [ 0.0001961000000000, 0.0048420400000000, -0.0002778600000000 ] - [ -0.0013767800000000, 0.0049799100000000, 0.0003850500000000 ] - [ -0.0003603700000000, 0.0055479800000000, 0.0002107800000000 ] - [ 0.0235022200000000, 0.0619114900000000, 0.0097942100000000 ] - [ -0.0047065500000000, 0.0027253700000000, -0.0000873000000000 ] - [ 0.0042205600000000, 0.0050470300000000, 0.0013084000000000 ] - [ 0.0044800500000000, 0.0030531800000000, 0.0002112800000000 ] - [ 0.0044613200000000, -0.0037001600000000, 0.0003718100000000 ] - [ 0.0043600000000000, -0.0112958600000000, -0.0032690500000000 ] - [ -0.0045149700000000, -0.0038888300000000, -0.0001529100000000 ] - [ -0.0046034600000000, -0.0028994700000000, -0.0001054900000000 ] - [ -0.0013401400000000, -0.0033403100000000, 0.0044790200000000 ] - [ -0.0043814400000000, -0.0044347200000000, 0.0088052000000000 ] - [ 0.0024848700000000, -0.0006313500000000, -0.0053909600000000 ] - [ 0.0025164300000000, 0.0001396900000000, -0.0046904400000000 ] - [ 0.0018825800000000, 0.0026189000000000, -0.0067944300000000 ] - [ 0.0028069300000000, -0.0005869900000000, -0.0053839800000000 ] - [ -0.0024639100000000, 0.0009650700000000, 0.0052721000000000 ] - [ -0.0025661000000000, 0.0001862200000000, 0.0050901800000000 ] - [ -0.0023487700000000, -0.0029124800000000, 0.0015777100000000 ] - [ -0.0004025700000000, -0.0030592900000000, 0.0013040000000000 ] - [ 0.0011442300000000, -0.0027729800000000, -0.0014544500000000 ] - [ 0.0009062200000000, -0.0024856200000000, -0.0011061300000000 ] - [ 0.0031049800000000, 0.0044584400000000, -0.0008671700000000 ] - [ 0.0009393200000000, 0.0020542200000000, -0.0014399600000000 ] - [ -0.0017236600000000, 0.0030626400000000, 0.0013778600000000 ] - [ -0.0010328300000000, 0.0024952100000000, 0.0012717200000000 ] - [ 0.0001218600000000, 0.0063498600000000, -0.0006835500000000 ] - [ 0.0000772100000000, 0.0059178700000000, 0.0013239700000000 ] - [ -0.0012185100000000, -0.0053210500000000, 0.0077398200000000 ] - [ -0.0001634800000000, -0.0064552600000000, -0.0006572800000000 ] - [ -0.0047560800000000, 0.0030358800000000, -0.0002569500000000 ] - [ -0.0044758900000000, 0.0030360500000000, -0.0002335300000000 ] - [ 0.0045691000000000, 0.0032782300000000, 0.0003175300000000 ] - [ 0.0045586100000000, 0.0032792900000000, 0.0001056900000000 ] - [ 0.0049166800000000, -0.0030975600000000, 0.0003643600000000 ] - [ 0.0047832100000000, -0.0039434900000000, 0.0003729200000000 ] - [ -0.0046288800000000, -0.0032282000000000, -0.0001591900000000 ] - [ -0.0045275800000000, -0.0034793200000000, -0.0002265300000000 ] - [ -0.0030899100000000, -0.0005439800000000, 0.0052328700000000 ] - [ -0.0022464200000000, -0.0009551600000000, 0.0056716400000000 ] - [ 0.0025837500000000, -0.0003498300000000, -0.0052341900000000 ] - [ 0.0025384300000000, -0.0005694600000000, -0.0052260500000000 ] - [ 0.0026849700000000, 0.0004355900000000, -0.0052851500000000 ] - [ 0.0030666300000000, 0.0000861500000000, -0.0052161900000000 ] - [ -0.0026242900000000, 0.0003990700000000, 0.0053438000000000 ] - [ -0.0024943900000000, 0.0004475400000000, 0.0050083600000000 ] - [ 0.0007068700000000, -0.0000465200000000, 0.0025719900000000 ] - [ -0.0006493600000000, -0.0034964400000000, 0.0015002700000000 ] - [ 0.0010332300000000, -0.0024713800000000, -0.0013587600000000 ] - [ 0.0009573300000000, -0.0029550600000000, -0.0012834600000000 ] - [ 0.0010452500000000, 0.0021647800000000, -0.0013957500000000 ] - [ 0.0030856500000000, -0.0015789800000000, -0.0054186300000000 ] - [ -0.0010126000000000, 0.0024648500000000, 0.0015066200000000 ] - [ -0.0007303000000000, 0.0029849100000000, 0.0011654100000000 ] - [ 0.0000182700000000, 0.0059824800000000, 0.0002096500000000 ] - [ 0.0000200900000000, 0.0066169400000000, 0.0002321900000000 ] - [ 0.0003091700000000, -0.0059050300000000, -0.0009723700000000 ] - [ -0.0000294600000000, -0.0063497300000000, -0.0000445300000000 ] - [ -0.0000023400000000, -0.0008714900000000, 0.0019034400000000 ] - [ -0.0003159400000000, 0.0004345200000000, -0.0000476800000000 ] - [ 0.0004116400000000, -0.0002178400000000, -0.0003183100000000 ] - [ 0.0004173700000000, 0.0003821700000000, 0.0001630600000000 ] - [ 0.0003422300000000, 0.0002425300000000, 0.0001163000000000 ] - [ 0.0005365600000000, -0.0005424400000000, 0.0006327300000000 ] - [ -0.0002863700000000, 0.0002336200000000, 0.0000143500000000 ] - [ -0.0002578100000000, -0.0004485800000000, 0.0004179800000000 ] - [ -0.0005249800000000, 0.0000826300000000, 0.0000219500000000 ] - [ -0.0001866600000000, 0.0003919800000000, -0.0002990100000000 ] - [ 0.0004864800000000, 0.0002081400000000, 0.0001478900000000 ] - [ 0.0004100000000000, 0.0001040000000000, -0.0001356000000000 ] - [ 0.0007382700000000, -0.0003968600000000, 0.0001261500000000 ] - [ 0.0003741800000000, 0.0003952200000000, 0.0003804100000000 ] - [ -0.0007411200000000, -0.0002468100000000, -0.0001164100000000 ] - [ -0.0004477300000000, -0.0000406200000000, 0.0001111700000000 ]- atom: 33 displacement: [ -0.0008421791854741, 0.0000000000000000, 0.0099644736047397 ] forces: - [ 0.0032990500000000, 0.0011243800000000, -0.0056426300000000 ] - [ 0.0018815000000000, 0.0043561600000000, -0.0041322200000000 ] - [ -0.0035933300000000, 0.0021112200000000, 0.0041198300000000 ] - [ -0.0036579900000000, 0.0023112500000000, 0.0048143300000000 ] - [ -0.0039042100000000, -0.0034703500000000, 0.0068785400000000 ] - [ -0.0040254600000000, -0.0028331700000000, 0.0055521300000000 ] - [ 0.0046928900000000, -0.0049140100000000, -0.0072011200000000 ] - [ 0.0038195400000000, -0.0025777600000000, -0.0055063400000000 ] - [ 0.0005781000000000, -0.0050407300000000, -0.0001830700000000 ] - [ -0.0000434100000000, -0.0047011400000000, 0.0001481900000000 ] - [ 0.0065455700000000, 0.0007405600000000, 0.0080568200000000 ] - [ 0.0000528100000000, -0.0049248400000000, 0.0003833100000000 ] - [ 0.0002465200000000, 0.0047015100000000, -0.0006590100000000 ] - [ -0.0000249800000000, 0.0039933300000000, -0.0009118500000000 ] - [ -0.0003124800000000, 0.0045524100000000, 0.0009336500000000 ] - [ -0.0057802500000000, 0.0082486500000000, 0.0087001700000000 ] - [ 0.0046045500000000, 0.0038710600000000, -0.0044108900000000 ] - [ 0.0037945700000000, 0.0024207300000000, -0.0053324400000000 ] - [ -0.0036964900000000, 0.0021422900000000, 0.0045678800000000 ] - [ -0.0037161500000000, 0.0024213800000000, 0.0051760100000000 ] - [ -0.0038606300000000, -0.0026772800000000, 0.0055854000000000 ] - [ -0.0027420200000000, -0.0023606400000000, 0.0057873200000000 ] - [ 0.0037534200000000, -0.0023753800000000, -0.0053111000000000 ] - [ 0.0037848600000000, -0.0026414600000000, -0.0057660900000000 ] - [ -0.0000524800000000, -0.0046595400000000, -0.0000622000000000 ] - [ 0.0000047000000000, -0.0046918400000000, 0.0001548300000000 ] - [ -0.0004497800000000, -0.0051093700000000, 0.0005530800000000 ] - [ -0.0000834400000000, -0.0046303800000000, 0.0009068800000000 ] - [ 0.0005746300000000, 0.0048985600000000, -0.0010537500000000 ] - [ 0.0001501200000000, 0.0044871400000000, -0.0006722100000000 ] - [ -0.0007868300000000, 0.0051593400000000, 0.0025402800000000 ] - [ -0.0002213500000000, 0.0044600200000000, 0.0009986600000000 ] - [ -0.0001074000000000, -0.0040867900000000, -0.0404104900000000 ] - [ -0.0043630700000000, 0.0032141900000000, -0.0005503600000000 ] - [ 0.0041553300000000, 0.0044693700000000, 0.0013429900000000 ] - [ 0.0044458600000000, 0.0033563300000000, 0.0003828000000000 ] - [ 0.0047032400000000, -0.0035165900000000, -0.0004214800000000 ] - [ 0.0055321700000000, 0.0000698300000000, -0.0001892900000000 ] - [ -0.0045910000000000, -0.0032919000000000, 0.0000853900000000 ] - [ -0.0046956600000000, -0.0032408800000000, 0.0000139100000000 ] - [ -0.0031515800000000, 0.0010629600000000, 0.0056397500000000 ] - [ -0.0059758600000000, -0.0063333000000000, 0.0061129300000000 ] - [ 0.0025551800000000, -0.0003602500000000, -0.0049675900000000 ] - [ 0.0024119700000000, -0.0003379200000000, -0.0045394600000000 ] - [ -0.0006642700000000, 0.0019190100000000, -0.0009463400000000 ] - [ 0.0025793400000000, 0.0007055000000000, -0.0054546700000000 ] - [ -0.0025401900000000, 0.0006999100000000, 0.0056033600000000 ] - [ -0.0025465200000000, 0.0004808200000000, 0.0053949500000000 ] - [ -0.0002777300000000, -0.0022489800000000, 0.0012683400000000 ] - [ 0.0000512000000000, -0.0029218300000000, 0.0001135300000000 ] - [ 0.0008581500000000, -0.0026517900000000, -0.0010857600000000 ] - [ 0.0009133400000000, -0.0025736400000000, -0.0009919900000000 ] - [ 0.0054751400000000, 0.0019048500000000, 0.0011621200000000 ] - [ 0.0011757000000000, 0.0028377000000000, -0.0016467600000000 ] - [ -0.0016128500000000, 0.0027457300000000, 0.0017401800000000 ] - [ -0.0010943900000000, 0.0027711800000000, 0.0015101600000000 ] - [ -0.0001939000000000, 0.0066163800000000, 0.0010690600000000 ] - [ 0.0004472500000000, 0.0058484900000000, 0.0002999700000000 ] - [ -0.0009680100000000, -0.0056962300000000, 0.0064687300000000 ] - [ 0.0000705800000000, -0.0059922800000000, 0.0000237700000000 ] - [ -0.0037597400000000, 0.0033782600000000, -0.0006199500000000 ] - [ -0.0045541400000000, 0.0033795700000000, -0.0006865700000000 ] - [ 0.0043864000000000, 0.0032434200000000, 0.0004176000000000 ] - [ 0.0044830500000000, 0.0034546600000000, 0.0004266400000000 ] - [ 0.0046460400000000, -0.0034747900000000, -0.0002685900000000 ] - [ 0.0046867700000000, -0.0034886500000000, 0.0000620100000000 ] - [ -0.0046236000000000, -0.0032915400000000, 0.0000932900000000 ] - [ -0.0046319000000000, -0.0033670300000000, -0.0001278700000000 ] - [ -0.0031008200000000, 0.0000477000000000, 0.0047915900000000 ] - [ -0.0025974500000000, -0.0003935700000000, 0.0049245200000000 ] - [ 0.0025489800000000, -0.0003272100000000, -0.0049679800000000 ] - [ 0.0025309800000000, -0.0004159700000000, -0.0051152600000000 ] - [ 0.0025790600000000, 0.0004743400000000, -0.0058366600000000 ] - [ 0.0022800600000000, 0.0007148900000000, -0.0055371900000000 ] - [ -0.0025919300000000, 0.0004245000000000, 0.0054952100000000 ] - [ -0.0025431100000000, 0.0005550600000000, 0.0054808300000000 ] - [ -0.0050047700000000, -0.0047742200000000, 0.0008017100000000 ] - [ -0.0011479000000000, -0.0025460900000000, 0.0011303500000000 ] - [ 0.0009957300000000, -0.0025982400000000, -0.0007596000000000 ] - [ 0.0010697200000000, -0.0026797700000000, -0.0012544700000000 ] - [ 0.0009775900000000, 0.0028037600000000, -0.0017900100000000 ] - [ -0.0002227100000000, 0.0050071400000000, 0.0004588700000000 ] - [ -0.0010097900000000, 0.0025705800000000, 0.0015520800000000 ] - [ -0.0010105900000000, 0.0029054200000000, 0.0014998300000000 ] - [ -0.0000102500000000, 0.0063023000000000, 0.0001366600000000 ] - [ -0.0000524900000000, 0.0060839500000000, 0.0006370600000000 ] - [ -0.0001277900000000, -0.0060015800000000, 0.0001376700000000 ] - [ 0.0000197500000000, -0.0061707300000000, -0.0001375000000000 ] - [ 0.0013762700000000, -0.0015566900000000, 0.0049644000000000 ] - [ -0.0005197800000000, 0.0000793700000000, -0.0001176800000000 ] - [ 0.0006007800000000, 0.0000923800000000, -0.0006574400000000 ] - [ 0.0004844700000000, 0.0001149000000000, -0.0000830600000000 ] - [ 0.0003405100000000, 0.0000963300000000, 0.0001568800000000 ] - [ 0.0003537400000000, -0.0003877200000000, 0.0000123600000000 ] - [ -0.0003093100000000, 0.0001064500000000, -0.0000707600000000 ] - [ -0.0004504300000000, -0.0004072500000000, -0.0004319500000000 ] - [ -0.0003733000000000, 0.0000077600000000, -0.0001911700000000 ] - [ -0.0001633900000000, 0.0004446200000000, -0.0001622800000000 ] - [ 0.0003666000000000, 0.0000449500000000, -0.0001601900000000 ] - [ 0.0004337100000000, 0.0002416800000000, -0.0000584100000000 ] - [ 0.0008657200000000, 0.0001026900000000, 0.0001473900000000 ] - [ 0.0004736900000000, -0.0004008300000000, 0.0000135100000000 ] - [ -0.0006910900000000, -0.0000306900000000, -0.0002840200000000 ] - [ -0.0004269500000000, -0.0002060500000000, -0.0000619700000000 ]- atom: 33 displacement: [ 0.0008421791854741, 0.0000000000000000, -0.0099644736047397 ] forces: - [ 0.0042193700000000, 0.0038249000000000, -0.0050813100000000 ] - [ 0.0056402100000000, 0.0005998700000000, -0.0065694600000000 ] - [ -0.0039284000000000, 0.0028529300000000, 0.0065878900000000 ] - [ -0.0038671300000000, 0.0026626200000000, 0.0059020800000000 ] - [ -0.0036330100000000, -0.0013533800000000, 0.0035921200000000 ] - [ -0.0035011900000000, -0.0021400700000000, 0.0051607400000000 ] - [ 0.0028287900000000, -0.0000339900000000, -0.0035071500000000 ] - [ 0.0037054000000000, -0.0023915400000000, -0.0052144600000000 ] - [ -0.0008448400000000, -0.0042612900000000, 0.0010665900000000 ] - [ -0.0002227100000000, -0.0046125900000000, 0.0007354800000000 ] - [ -0.0060878700000000, -0.0099064400000000, -0.0088491300000000 ] - [ 0.0002128600000000, -0.0043926900000000, -0.0012623400000000 ] - [ 0.0000188400000000, 0.0046041900000000, -0.0002286700000000 ] - [ 0.0002925100000000, 0.0053215400000000, 0.0000236300000000 ] - [ 0.0000494400000000, 0.0047478400000000, -0.0000475700000000 ] - [ 0.0056779900000000, 0.0008501100000000, -0.0078864400000000 ] - [ 0.0029073900000000, 0.0011026900000000, -0.0062978000000000 ] - [ 0.0037316500000000, 0.0025429400000000, -0.0053783800000000 ] - [ -0.0038298700000000, 0.0028275300000000, 0.0061454300000000 ] - [ -0.0038085000000000, 0.0025461100000000, 0.0055361800000000 ] - [ -0.0036658400000000, -0.0022907900000000, 0.0051286200000000 ] - [ -0.0047697800000000, -0.0026041700000000, 0.0049191600000000 ] - [ 0.0037710100000000, -0.0025933300000000, -0.0054032700000000 ] - [ 0.0037417300000000, -0.0023283600000000, -0.0049546100000000 ] - [ -0.0002093100000000, -0.0046481800000000, 0.0009452100000000 ] - [ -0.0002670300000000, -0.0046147200000000, 0.0007264000000000 ] - [ 0.0006980800000000, -0.0042053900000000, -0.0014365700000000 ] - [ 0.0003503900000000, -0.0046850800000000, -0.0017822700000000 ] - [ -0.0003144600000000, 0.0044083300000000, 0.0001684500000000 ] - [ 0.0001136600000000, 0.0048218100000000, -0.0002145200000000 ] - [ 0.0005056400000000, 0.0041637800000000, -0.0016527700000000 ] - [ -0.0000408300000000, 0.0048426200000000, -0.0001104900000000 ] - [ -0.0093551400000000, 0.0108623500000000, 0.0401138600000000 ] - [ -0.0046863000000000, 0.0035609700000000, 0.0000594500000000 ] - [ 0.0048948100000000, 0.0022947100000000, -0.0008560500000000 ] - [ 0.0046031700000000, 0.0034167700000000, 0.0001093300000000 ] - [ 0.0043467300000000, -0.0032510300000000, 0.0009113400000000 ] - [ 0.0035057000000000, -0.0068318300000000, 0.0007031900000000 ] - [ -0.0044587800000000, -0.0034757800000000, -0.0005766300000000 ] - [ -0.0043535200000000, -0.0035326500000000, -0.0005060700000000 ] - [ -0.0019521300000000, -0.0019326300000000, 0.0049314300000000 ] - [ 0.0008534800000000, 0.0054088500000000, 0.0044502000000000 ] - [ 0.0025435900000000, -0.0005244700000000, -0.0055983800000000 ] - [ 0.0026856600000000, -0.0005520300000000, -0.0060321400000000 ] - [ 0.0058364200000000, -0.0010566300000000, -0.0097384000000000 ] - [ 0.0025174600000000, 0.0001858300000000, -0.0051120200000000 ] - [ -0.0025585300000000, 0.0001839900000000, 0.0049658600000000 ] - [ -0.0025514300000000, 0.0004065900000000, 0.0051741200000000 ] - [ -0.0018348900000000, -0.0031219500000000, 0.0015295100000000 ] - [ -0.0021687400000000, -0.0024506900000000, 0.0026858700000000 ] - [ 0.0012583500000000, -0.0027192500000000, -0.0017111600000000 ] - [ 0.0012053600000000, -0.0027999900000000, -0.0018059700000000 ] - [ -0.0034047000000000, 0.0034760100000000, -0.0039910000000000 ] - [ 0.0009430000000000, 0.0025386100000000, -0.0011504600000000 ] - [ -0.0005023200000000, 0.0026256300000000, 0.0010568200000000 ] - [ -0.0010245300000000, 0.0026017700000000, 0.0012894100000000 ] - [ 0.0001926700000000, 0.0057808900000000, -0.0010614700000000 ] - [ -0.0004458000000000, 0.0065456500000000, -0.0003071500000000 ] - [ 0.0009775800000000, -0.0066969500000000, -0.0065382400000000 ] - [ -0.0000703800000000, -0.0063990600000000, -0.0000182100000000 ] - [ -0.0052704100000000, 0.0033953500000000, 0.0001297400000000 ] - [ -0.0044932300000000, 0.0033962500000000, 0.0001960800000000 ] - [ 0.0046630500000000, 0.0035287000000000, 0.0000731600000000 ] - [ 0.0045657700000000, 0.0033179300000000, 0.0000657400000000 ] - [ 0.0044091700000000, -0.0033051300000000, 0.0007576400000000 ] - [ 0.0043616500000000, -0.0032785400000000, 0.0004286600000000 ] - [ -0.0044253100000000, -0.0034804600000000, -0.0005843700000000 ] - [ -0.0044180400000000, -0.0034039300000000, -0.0003634600000000 ] - [ -0.0020066100000000, -0.0009317100000000, 0.0057747000000000 ] - [ -0.0025027500000000, -0.0004900100000000, 0.0056395500000000 ] - [ 0.0025489400000000, -0.0005596400000000, -0.0055993200000000 ] - [ 0.0025671700000000, -0.0004698400000000, -0.0054518500000000 ] - [ 0.0025214500000000, 0.0004096700000000, -0.0047271200000000 ] - [ 0.0028158200000000, 0.0001743000000000, -0.0050298300000000 ] - [ -0.0025053400000000, 0.0004622000000000, 0.0050710400000000 ] - [ -0.0025555800000000, 0.0003309900000000, 0.0050876000000000 ] - [ 0.0028703700000000, -0.0006088700000000, 0.0019924300000000 ] - [ -0.0009725400000000, -0.0028210400000000, 0.0016675600000000 ] - [ 0.0011239000000000, -0.0027745000000000, -0.0020353300000000 ] - [ 0.0010496600000000, -0.0026900500000000, -0.0015449700000000 ] - [ 0.0011406300000000, 0.0025717200000000, -0.0010085000000000 ] - [ 0.0023389100000000, 0.0003847200000000, -0.0032443400000000 ] - [ -0.0011085100000000, 0.0028018400000000, 0.0012463600000000 ] - [ -0.0011094600000000, 0.0024644100000000, 0.0012998700000000 ] - [ 0.0000101400000000, 0.0060930100000000, -0.0001384400000000 ] - [ 0.0000552600000000, 0.0063086000000000, -0.0006389700000000 ] - [ 0.0001273900000000, -0.0063936500000000, -0.0001296800000000 ] - [ -0.0000194400000000, -0.0062223200000000, 0.0001384500000000 ] - [ -0.0021497500000000, 0.0017794400000000, -0.0048604100000000 ] - [ -0.0003649500000000, 0.0002071100000000, -0.0000018000000000 ] - [ 0.0002857400000000, 0.0001980200000000, 0.0007773000000000 ] - [ 0.0004000000000000, 0.0001718800000000, 0.0002017300000000 ] - [ 0.0005445900000000, -0.0003860600000000, -0.0000382000000000 ] - [ 0.0005298800000000, 0.0000995700000000, 0.0001009900000000 ] - [ -0.0005758700000000, -0.0003965100000000, -0.0000495300000000 ] - [ -0.0004345100000000, 0.0001231400000000, 0.0003089800000000 ] - [ -0.0005100200000000, 0.0002816000000000, 0.0000706100000000 ] - [ -0.0007222000000000, -0.0001584700000000, 0.0000446300000000 ] - [ 0.0005169200000000, 0.0002426600000000, 0.0002796500000000 ] - [ 0.0004503800000000, 0.0000470200000000, 0.0001788900000000 ] - [ 0.0000158000000000, -0.0003910100000000, -0.0000296200000000 ] - [ 0.0004106200000000, 0.0001091900000000, 0.0001045800000000 ] - [ -0.0001927200000000, -0.0002561300000000, 0.0001614100000000 ] - [ -0.0004569400000000, -0.0000829700000000, -0.0000594500000000 ]- atom: 41 displacement: [ 0.0099990052862033, 0.0000000000000000, -0.0001410435623406 ] forces: - [ 0.0248884000000000, -0.0234390700000000, -0.0173686000000000 ] - [ 0.0036311100000000, 0.0026434400000000, -0.0054234300000000 ] - [ -0.0035018500000000, 0.0023059100000000, 0.0049861000000000 ] - [ -0.0037457200000000, 0.0025021700000000, 0.0053979900000000 ] - [ -0.0038699500000000, -0.0025183500000000, 0.0056605900000000 ] - [ -0.0020907100000000, -0.0020789100000000, 0.0062580600000000 ] - [ 0.0037203900000000, -0.0024023300000000, -0.0052615100000000 ] - [ 0.0037260300000000, -0.0024002200000000, -0.0054387300000000 ] - [ -0.0001393700000000, -0.0046236600000000, 0.0004435100000000 ] - [ -0.0001401000000000, -0.0050187000000000, 0.0004041400000000 ] - [ 0.0005171600000000, -0.0043765000000000, -0.0006287400000000 ] - [ 0.0087554700000000, -0.0081022500000000, 0.0052051400000000 ] - [ 0.0002025100000000, 0.0046393300000000, -0.0004154900000000 ] - [ 0.0002100300000000, 0.0047435700000000, -0.0004519300000000 ] - [ -0.0002441200000000, 0.0037711800000000, 0.0012931000000000 ] - [ -0.0005408000000000, 0.0053917400000000, 0.0008205800000000 ] - [ 0.0037074200000000, 0.0025688300000000, -0.0055286200000000 ] - [ 0.0025862500000000, 0.0024905500000000, -0.0054305200000000 ] - [ -0.0038275700000000, 0.0023609900000000, 0.0052060000000000 ] - [ -0.0039155900000000, 0.0026877400000000, 0.0058380700000000 ] - [ -0.0039428300000000, -0.0028834300000000, 0.0051203800000000 ] - [ -0.0039944700000000, -0.0021317300000000, 0.0054259500000000 ] - [ 0.0037730500000000, -0.0025518300000000, -0.0054103600000000 ] - [ 0.0037833500000000, -0.0024731400000000, -0.0053799200000000 ] - [ -0.0001629900000000, -0.0047091900000000, 0.0005143200000000 ] - [ -0.0000629100000000, -0.0045179500000000, 0.0005307600000000 ] - [ -0.0013652800000000, -0.0022130900000000, 0.0029295700000000 ] - [ -0.0000357400000000, -0.0042860900000000, -0.0005373500000000 ] - [ 0.0000848200000000, 0.0046240300000000, -0.0004360300000000 ] - [ 0.0000260300000000, 0.0046069300000000, -0.0004353900000000 ] - [ -0.0002574400000000, 0.0042652400000000, 0.0004219900000000 ] - [ -0.0008291500000000, 0.0057260600000000, 0.0003143500000000 ] - [ -0.0045207000000000, 0.0021555600000000, -0.0008503600000000 ] - [ -0.0062569500000000, 0.0052488900000000, -0.0038230400000000 ] - [ 0.0045199600000000, 0.0033228600000000, 0.0002478500000000 ] - [ 0.0044739000000000, 0.0033453400000000, 0.0000954000000000 ] - [ 0.0043369600000000, -0.0027492700000000, -0.0031028900000000 ] - [ 0.0043895600000000, -0.0036444200000000, 0.0002680700000000 ] - [ -0.0045448900000000, -0.0032995900000000, -0.0002436800000000 ] - [ -0.0045347800000000, -0.0034004400000000, -0.0002459500000000 ] - [ -0.0464004000000000, 0.0331265100000000, 0.0185828100000000 ] - [ -0.0024833100000000, -0.0005617600000000, 0.0053845400000000 ] - [ 0.0027104200000000, -0.0003173500000000, -0.0046149900000000 ] - [ 0.0025522200000000, -0.0004783500000000, -0.0052896500000000 ] - [ 0.0026292500000000, 0.0003468100000000, -0.0053179400000000 ] - [ 0.0023362000000000, 0.0007840800000000, -0.0055665500000000 ] - [ -0.0025594600000000, 0.0004127500000000, 0.0052577800000000 ] - [ -0.0025708500000000, 0.0005328600000000, 0.0053421700000000 ] - [ 0.0058215700000000, -0.0079518300000000, -0.0029241000000000 ] - [ -0.0009106600000000, -0.0029037100000000, 0.0013743700000000 ] - [ 0.0009004800000000, -0.0024801200000000, -0.0016423100000000 ] - [ 0.0010293300000000, -0.0027350300000000, -0.0014005200000000 ] - [ 0.0013001900000000, 0.0026302700000000, -0.0016135100000000 ] - [ -0.0000608100000000, 0.0000049800000000, 0.0007758600000000 ] - [ -0.0010149100000000, 0.0026836100000000, 0.0013671200000000 ] - [ -0.0010448300000000, 0.0027965400000000, 0.0014794500000000 ] - [ -0.0004118200000000, 0.0054784600000000, 0.0012863800000000 ] - [ -0.0000538600000000, 0.0061540000000000, 0.0000578000000000 ] - [ 0.0000383600000000, -0.0062099200000000, -0.0001740600000000 ] - [ -0.0002211200000000, -0.0063597000000000, -0.0002076200000000 ] - [ -0.0027037000000000, 0.0039271200000000, -0.0006359800000000 ] - [ -0.0043363800000000, 0.0030869200000000, -0.0002736200000000 ] - [ 0.0045363700000000, 0.0034198200000000, 0.0002428600000000 ] - [ 0.0045505600000000, 0.0033742700000000, 0.0002279100000000 ] - [ 0.0053679900000000, -0.0039081200000000, 0.0000518500000000 ] - [ 0.0047937200000000, -0.0035206500000000, 0.0003045900000000 ] - [ -0.0044781800000000, -0.0033264600000000, -0.0002382300000000 ] - [ -0.0044773100000000, -0.0034616800000000, -0.0002881300000000 ] - [ -0.0022323500000000, -0.0005593400000000, 0.0049784600000000 ] - [ -0.0022323500000000, -0.0005717300000000, 0.0051384400000000 ] - [ 0.0026112800000000, -0.0003094400000000, -0.0053734500000000 ] - [ 0.0026105400000000, -0.0005262300000000, -0.0054164800000000 ] - [ 0.0025503500000000, 0.0005793600000000, -0.0053469600000000 ] - [ 0.0028644300000000, -0.0000309100000000, -0.0052080700000000 ] - [ -0.0025429300000000, 0.0004708100000000, 0.0052830000000000 ] - [ -0.0025207600000000, 0.0004180600000000, 0.0052809700000000 ] - [ -0.0010986500000000, -0.0025560900000000, 0.0014896600000000 ] - [ 0.0011849300000000, -0.0052089500000000, 0.0022619200000000 ] - [ 0.0010655600000000, -0.0027065800000000, -0.0013534000000000 ] - [ 0.0012605800000000, -0.0026918800000000, -0.0014100400000000 ] - [ 0.0014305000000000, 0.0029340300000000, -0.0013320700000000 ] - [ 0.0012341800000000, 0.0023585800000000, -0.0015702300000000 ] - [ -0.0010663800000000, 0.0027001100000000, 0.0013840200000000 ] - [ -0.0011113800000000, 0.0026115500000000, 0.0014289200000000 ] - [ 0.0004766000000000, 0.0059904000000000, -0.0005231400000000 ] - [ 0.0000153100000000, 0.0060990100000000, 0.0002068000000000 ] - [ 0.0000209300000000, -0.0063236200000000, 0.0000649600000000 ] - [ 0.0000235200000000, -0.0060838800000000, 0.0000727500000000 ] - [ -0.0004451100000000, 0.0002240200000000, -0.0001035200000000 ] - [ 0.0011622700000000, 0.0009134700000000, 0.0002655800000000 ] - [ 0.0004728800000000, 0.0001666700000000, 0.0000222400000000 ] - [ 0.0006506800000000, -0.0011329000000000, -0.0012509000000000 ] - [ 0.0005654100000000, -0.0003545900000000, 0.0000452100000000 ] - [ 0.0004947500000000, -0.0000698000000000, 0.0000827900000000 ] - [ -0.0004633300000000, -0.0001506800000000, -0.0000553800000000 ] - [ -0.0004596300000000, -0.0001154800000000, -0.0000432700000000 ] - [ 0.0036419400000000, 0.0036833900000000, -0.0014005200000000 ] - [ -0.0004164100000000, 0.0003162100000000, 0.0000423700000000 ] - [ 0.0002889700000000, 0.0001623000000000, -0.0001343700000000 ] - [ 0.0004262100000000, 0.0001845400000000, 0.0001007100000000 ] - [ 0.0004368000000000, -0.0001488800000000, 0.0001222200000000 ] - [ 0.0003722700000000, -0.0001424100000000, 0.0000052100000000 ] - [ -0.0004172400000000, -0.0001410100000000, -0.0000149500000000 ] - [ -0.0005019200000000, -0.0001126500000000, -0.0002571400000000 ]- atom: 41 displacement: [ -0.0099990052862033, 0.0000000000000000, 0.0001410435623406 ] forces: - [ -0.0172203100000000, 0.0276729200000000, 0.0064510200000000 ] - [ 0.0038933500000000, 0.0023250900000000, -0.0052905400000000 ] - [ -0.0040236600000000, 0.0026572200000000, 0.0057179500000000 ] - [ -0.0037801000000000, 0.0024672000000000, 0.0053163600000000 ] - [ -0.0036564900000000, -0.0024469000000000, 0.0050553700000000 ] - [ -0.0054211900000000, -0.0028830100000000, 0.0044564400000000 ] - [ 0.0038042500000000, -0.0025653100000000, -0.0054577600000000 ] - [ 0.0038001600000000, -0.0025708900000000, -0.0052846200000000 ] - [ -0.0001245500000000, -0.0046820300000000, 0.0004384800000000 ] - [ -0.0001227200000000, -0.0042927800000000, 0.0004791400000000 ] - [ -0.0002611400000000, -0.0049301200000000, -0.0002535000000000 ] - [ -0.0084379100000000, -0.0012483500000000, -0.0059765500000000 ] - [ 0.0000610900000000, 0.0046677000000000, -0.0004744000000000 ] - [ 0.0000551600000000, 0.0045679200000000, -0.0004371800000000 ] - [ -0.0000160200000000, 0.0055275500000000, -0.0004050700000000 ] - [ 0.0002792500000000, 0.0039141100000000, 0.0000626200000000 ] - [ 0.0038163700000000, 0.0024013500000000, -0.0051876200000000 ] - [ 0.0049408400000000, 0.0024698700000000, -0.0052800700000000 ] - [ -0.0036964300000000, 0.0026059300000000, 0.0055079600000000 ] - [ -0.0036091000000000, 0.0022788900000000, 0.0048723600000000 ] - [ -0.0035794600000000, -0.0020886300000000, 0.0055959800000000 ] - [ -0.0035294000000000, -0.0028331100000000, 0.0052941500000000 ] - [ 0.0037513600000000, -0.0024157600000000, -0.0053048100000000 ] - [ 0.0037413000000000, -0.0024936100000000, -0.0053385800000000 ] - [ -0.0000992400000000, -0.0046006700000000, 0.0003671400000000 ] - [ -0.0001999100000000, -0.0047885700000000, 0.0003503100000000 ] - [ 0.0016336200000000, -0.0070841600000000, -0.0038063300000000 ] - [ 0.0002999700000000, -0.0050231300000000, -0.0003433500000000 ] - [ 0.0001794100000000, 0.0046842200000000, -0.0004511400000000 ] - [ 0.0002390600000000, 0.0047039700000000, -0.0004527600000000 ] - [ -0.0000106500000000, 0.0050483800000000, 0.0004704900000000 ] - [ 0.0005550300000000, 0.0035911600000000, 0.0005891200000000 ] - [ -0.0045266500000000, 0.0046214600000000, 0.0003633600000000 ] - [ -0.0027931500000000, 0.0015305500000000, 0.0033471000000000 ] - [ 0.0045289000000000, 0.0034482200000000, 0.0002454100000000 ] - [ 0.0045746700000000, 0.0034279400000000, 0.0003991000000000 ] - [ 0.0047145300000000, -0.0040279700000000, 0.0035756600000000 ] - [ 0.0046607400000000, -0.0031279600000000, 0.0002236000000000 ] - [ -0.0045047100000000, -0.0034708200000000, -0.0002491300000000 ] - [ -0.0045148800000000, -0.0033715200000000, -0.0002455400000000 ] - [ 0.0410344800000000, -0.0330966000000000, -0.0079596400000000 ] - [ -0.0026140100000000, -0.0003251700000000, 0.0051821100000000 ] - [ 0.0023907700000000, -0.0005652000000000, -0.0059471000000000 ] - [ 0.0025460300000000, -0.0004084300000000, -0.0052778900000000 ] - [ 0.0024696600000000, 0.0005379500000000, -0.0052496600000000 ] - [ 0.0027599500000000, 0.0001055700000000, -0.0050024700000000 ] - [ -0.0025388800000000, 0.0004727000000000, 0.0053102200000000 ] - [ -0.0025270600000000, 0.0003537200000000, 0.0052265300000000 ] - [ -0.0078630000000000, 0.0024955100000000, 0.0056742800000000 ] - [ -0.0012072400000000, -0.0024688000000000, 0.0014223500000000 ] - [ 0.0012159100000000, -0.0028906200000000, -0.0011548500000000 ] - [ 0.0010893200000000, -0.0026381600000000, -0.0013957100000000 ] - [ 0.0008203000000000, 0.0027398000000000, -0.0011862600000000 ] - [ 0.0021695300000000, 0.0053436100000000, -0.0035571500000000 ] - [ -0.0011032800000000, 0.0026877100000000, 0.0014312700000000 ] - [ -0.0010754500000000, 0.0025758800000000, 0.0013204600000000 ] - [ 0.0004343600000000, 0.0068842600000000, -0.0012780100000000 ] - [ 0.0000539800000000, 0.0062388400000000, -0.0000595300000000 ] - [ -0.0000382500000000, -0.0061833700000000, 0.0001746500000000 ] - [ 0.0002163900000000, -0.0060352600000000, 0.0002177000000000 ] - [ -0.0063464800000000, 0.0028321700000000, 0.0001409000000000 ] - [ -0.0047093800000000, 0.0036840900000000, -0.0002198200000000 ] - [ 0.0045128800000000, 0.0033513300000000, 0.0002493100000000 ] - [ 0.0044985700000000, 0.0033963900000000, 0.0002643200000000 ] - [ 0.0036841300000000, -0.0028668100000000, 0.0004394900000000 ] - [ 0.0042571900000000, -0.0032490700000000, 0.0001853100000000 ] - [ -0.0045729600000000, -0.0034438100000000, -0.0002526800000000 ] - [ -0.0045733100000000, -0.0033091100000000, -0.0002027400000000 ] - [ -0.0028637600000000, -0.0003281900000000, 0.0055885900000000 ] - [ -0.0028682400000000, -0.0003127100000000, 0.0054287700000000 ] - [ 0.0024866000000000, -0.0005765300000000, -0.0051927500000000 ] - [ 0.0024871300000000, -0.0003599400000000, -0.0051504600000000 ] - [ 0.0025475200000000, 0.0003080500000000, -0.0052214000000000 ] - [ 0.0022351100000000, 0.0009150500000000, -0.0053630700000000 ] - [ -0.0025552600000000, 0.0004156700000000, 0.0052844600000000 ] - [ -0.0025780700000000, 0.0004674100000000, 0.0052873600000000 ] - [ -0.0010175300000000, -0.0028180500000000, 0.0013067600000000 ] - [ -0.0033234600000000, -0.0001113900000000, 0.0005083400000000 ] - [ 0.0010533000000000, -0.0026668700000000, -0.0014434600000000 ] - [ 0.0008577200000000, -0.0026791700000000, -0.0013873600000000 ] - [ 0.0006840000000000, 0.0024433900000000, -0.0014635300000000 ] - [ 0.0008837600000000, 0.0030140300000000, -0.0012268900000000 ] - [ -0.0010518500000000, 0.0026724100000000, 0.0014149200000000 ] - [ -0.0010072600000000, 0.0027589700000000, 0.0013699800000000 ] - [ -0.0004794600000000, 0.0064050400000000, 0.0005251600000000 ] - [ -0.0000156700000000, 0.0062949000000000, -0.0002051000000000 ] - [ -0.0000211000000000, -0.0060707000000000, -0.0000650200000000 ] - [ -0.0000231700000000, -0.0063080200000000, -0.0000729200000000 ] - [ -0.0004396100000000, 0.0000666800000000, -0.0000153800000000 ] - [ -0.0019726200000000, -0.0005666800000000, -0.0003590000000000 ] - [ 0.0004122600000000, 0.0001228000000000, 0.0000972200000000 ] - [ 0.0002457400000000, 0.0014162700000000, 0.0013653700000000 ] - [ 0.0003194700000000, 0.0000643500000000, 0.0000734100000000 ] - [ 0.0003895400000000, -0.0002173400000000, 0.0000370500000000 ] - [ -0.0004215700000000, -0.0001379300000000, -0.0000646000000000 ] - [ -0.0004248400000000, -0.0001715800000000, -0.0000770600000000 ] - [ -0.0046189500000000, -0.0035167100000000, 0.0013333900000000 ] - [ -0.0004689900000000, -0.0000282300000000, -0.0001624200000000 ] - [ 0.0005961400000000, 0.0001244800000000, 0.0002532700000000 ] - [ 0.0004585000000000, 0.0001038200000000, 0.0000186700000000 ] - [ 0.0004478600000000, -0.0001398600000000, -0.0000020400000000 ] - [ 0.0005126700000000, -0.0001463000000000, 0.0001147300000000 ] - [ -0.0004674300000000, -0.0001473300000000, -0.0001050200000000 ] - [ -0.0003840300000000, -0.0001752500000000, 0.0001344800000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0223931500000000, 0.0550321200000000, 0.0142853900000000 ] - [ 0.0038191400000000, 0.0016800900000000, -0.0051742500000000 ] - [ -0.0036096200000000, 0.0036732300000000, 0.0079456400000000 ] - [ -0.0037761200000000, 0.0022604600000000, 0.0050510000000000 ] - [ -0.0035988000000000, -0.0022192600000000, 0.0044078800000000 ] - [ -0.0055816100000000, -0.0032877300000000, 0.0078264000000000 ] - [ 0.0037704600000000, -0.0026401800000000, -0.0053927100000000 ] - [ 0.0034585300000000, -0.0014323500000000, -0.0047151100000000 ] - [ -0.0003139700000000, -0.0049861800000000, 0.0005582600000000 ] - [ -0.0002034700000000, -0.0039753400000000, 0.0005145000000000 ] - [ -0.0006218800000000, -0.0054845500000000, -0.0001865900000000 ] - [ -0.0061576500000000, 0.0057513800000000, -0.0135785300000000 ] - [ 0.0002959900000000, 0.0053378400000000, -0.0001548200000000 ] - [ -0.0000037400000000, 0.0043377700000000, -0.0003491800000000 ] - [ -0.0010442400000000, 0.0074407500000000, 0.0004629400000000 ] - [ 0.0010202500000000, 0.0030011500000000, -0.0006511000000000 ] - [ 0.0037235000000000, 0.0020258000000000, -0.0052353200000000 ] - [ 0.0051976600000000, 0.0033337200000000, -0.0054550800000000 ] - [ -0.0038386100000000, 0.0024252000000000, 0.0054386500000000 ] - [ -0.0037446700000000, 0.0024967400000000, 0.0050898200000000 ] - [ -0.0037725200000000, -0.0017606100000000, 0.0052191700000000 ] - [ -0.0034028000000000, -0.0029669300000000, 0.0053125100000000 ] - [ 0.0037574500000000, -0.0023144800000000, -0.0051613300000000 ] - [ 0.0037335800000000, -0.0025858800000000, -0.0053370300000000 ] - [ -0.0003484900000000, -0.0047064400000000, 0.0007753000000000 ] - [ -0.0001921000000000, -0.0048449200000000, 0.0003817000000000 ] - [ 0.0015958400000000, -0.0060747000000000, -0.0023238500000000 ] - [ 0.0003346200000000, -0.0053276200000000, -0.0003369300000000 ] - [ 0.0001214200000000, 0.0047377700000000, -0.0002787200000000 ] - [ 0.0000298500000000, 0.0045297100000000, -0.0003975800000000 ] - [ -0.0001942800000000, 0.0046443000000000, -0.0004585800000000 ] - [ 0.0010674400000000, 0.0031754000000000, 0.0006082400000000 ] - [ -0.0043929200000000, 0.0063022700000000, 0.0012664600000000 ] - [ -0.0005171600000000, 0.0073767200000000, -0.0058289300000000 ] - [ 0.0045836100000000, 0.0035738300000000, 0.0001693600000000 ] - [ 0.0047222200000000, 0.0028027500000000, 0.0001552100000000 ] - [ 0.0051290500000000, -0.0055562400000000, 0.0017971600000000 ] - [ 0.0045721600000000, -0.0023632600000000, 0.0005091500000000 ] - [ -0.0045661600000000, -0.0039076100000000, -0.0005080800000000 ] - [ -0.0044624200000000, -0.0031290300000000, -0.0002777000000000 ] - [ 0.0299561300000000, -0.0807326100000000, 0.0056520800000000 ] - [ -0.0026680700000000, 0.0000580100000000, 0.0051664700000000 ] - [ 0.0024168900000000, -0.0013923300000000, -0.0056542600000000 ] - [ 0.0025841300000000, -0.0002571200000000, -0.0052624600000000 ] - [ 0.0024553900000000, 0.0005514100000000, -0.0051760800000000 ] - [ 0.0028887800000000, -0.0002773400000000, -0.0050916300000000 ] - [ -0.0025186200000000, 0.0005490800000000, 0.0053114200000000 ] - [ -0.0026415500000000, 0.0000537000000000, 0.0050373200000000 ] - [ -0.0066318700000000, -0.0066268900000000, 0.0021024900000000 ] - [ -0.0011956200000000, -0.0022448200000000, 0.0014991400000000 ] - [ 0.0015960000000000, -0.0031064700000000, -0.0020886000000000 ] - [ 0.0010702200000000, -0.0025463700000000, -0.0014045100000000 ] - [ 0.0009838200000000, 0.0028093100000000, -0.0011018300000000 ] - [ 0.0018779400000000, 0.0055518800000000, -0.0035436600000000 ] - [ -0.0010822000000000, 0.0027464800000000, 0.0013735500000000 ] - [ -0.0008078800000000, 0.0024886600000000, 0.0012452400000000 ] - [ -0.0005906000000000, 0.0091169300000000, -0.0040664000000000 ] - [ -0.0000086600000000, 0.0066305700000000, 0.0000999200000000 ] - [ -0.0000800900000000, -0.0062087800000000, 0.0003099700000000 ] - [ 0.0007688900000000, -0.0061889100000000, -0.0021252000000000 ] - [ -0.0046866400000000, 0.0034900900000000, 0.0002290200000000 ] - [ -0.0047032000000000, 0.0038989400000000, -0.0002134300000000 ] - [ 0.0046215400000000, 0.0032923700000000, 0.0001374600000000 ] - [ 0.0045004400000000, 0.0035122600000000, 0.0002167200000000 ] - [ 0.0041723100000000, -0.0030279200000000, 0.0004865600000000 ] - [ 0.0042045200000000, -0.0033791600000000, 0.0002533200000000 ] - [ -0.0044547500000000, -0.0033885900000000, -0.0003519000000000 ] - [ -0.0044963200000000, -0.0033423300000000, -0.0002246100000000 ] - [ -0.0026717500000000, -0.0002467200000000, 0.0056142200000000 ] - [ -0.0026632300000000, -0.0002469100000000, 0.0052148300000000 ] - [ 0.0026282200000000, -0.0003557700000000, -0.0055327200000000 ] - [ 0.0024170500000000, -0.0003565500000000, -0.0051525100000000 ] - [ 0.0026869800000000, 0.0001586300000000, -0.0050422200000000 ] - [ 0.0020770000000000, 0.0010684400000000, -0.0053902400000000 ] - [ -0.0025774400000000, 0.0003378800000000, 0.0051936000000000 ] - [ -0.0025245800000000, 0.0005369500000000, 0.0052596300000000 ] - [ -0.0010578900000000, -0.0023633800000000, 0.0016399800000000 ] - [ -0.0042485100000000, 0.0015129600000000, -0.0001677500000000 ] - [ 0.0010725700000000, -0.0024719900000000, -0.0016074000000000 ] - [ 0.0009378800000000, -0.0028163700000000, -0.0011280400000000 ] - [ 0.0010956700000000, 0.0018736100000000, -0.0015612700000000 ] - [ 0.0006567700000000, 0.0035238300000000, -0.0008750100000000 ] - [ -0.0011175700000000, 0.0024813400000000, 0.0014013900000000 ] - [ -0.0009843500000000, 0.0028696400000000, 0.0012959700000000 ] - [ -0.0004797100000000, 0.0059519500000000, 0.0002678700000000 ] - [ 0.0000141400000000, 0.0063480500000000, -0.0002042500000000 ] - [ -0.0000196800000000, -0.0059866800000000, -0.0000863500000000 ] - [ -0.0000541400000000, -0.0064358400000000, -0.0000600200000000 ] - [ -0.0003182100000000, -0.0002771000000000, 0.0000339900000000 ] - [ -0.0002321100000000, 0.0009572300000000, -0.0000783800000000 ] - [ 0.0003471300000000, -0.0001392300000000, 0.0001658300000000 ] - [ -0.0007120900000000, 0.0028008000000000, 0.0032431500000000 ] - [ 0.0003762200000000, 0.0001445200000000, 0.0001320200000000 ] - [ 0.0004141400000000, -0.0003557000000000, -0.0000247100000000 ] - [ -0.0004327000000000, -0.0000530500000000, 0.0000060800000000 ] - [ -0.0004829500000000, -0.0003139500000000, -0.0000962500000000 ] - [ 0.0034590000000000, 0.0039347600000000, -0.0016529000000000 ] - [ -0.0004487300000000, -0.0001251200000000, -0.0002090900000000 ] - [ 0.0005804200000000, 0.0002328600000000, 0.0003984000000000 ] - [ 0.0004317000000000, 0.0000193500000000, -0.0000006400000000 ] - [ 0.0004516300000000, -0.0001053900000000, -0.0000133600000000 ] - [ 0.0003969600000000, -0.0001830100000000, 0.0001105700000000 ] - [ -0.0004659500000000, -0.0001495600000000, -0.0001042300000000 ] - [ -0.0002792400000000, -0.0001762200000000, 0.0002203800000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0312609400000000, -0.0518208900000000, -0.0257339700000000 ] - [ 0.0037038300000000, 0.0032922200000000, -0.0055419400000000 ] - [ -0.0039131800000000, 0.0012791500000000, 0.0027502100000000 ] - [ -0.0037491700000000, 0.0027100500000000, 0.0056633600000000 ] - [ -0.0039278100000000, -0.0027489600000000, 0.0063175200000000 ] - [ -0.0019202800000000, -0.0016776400000000, 0.0029037900000000 ] - [ 0.0037537800000000, -0.0023267500000000, -0.0053256000000000 ] - [ 0.0040663700000000, -0.0035362500000000, -0.0060047500000000 ] - [ 0.0000491700000000, -0.0043190400000000, 0.0003234400000000 ] - [ -0.0000658300000000, -0.0053315600000000, 0.0003716800000000 ] - [ 0.0008859400000000, -0.0038208000000000, -0.0006990900000000 ] - [ 0.0063699200000000, -0.0149231400000000, 0.0121980100000000 ] - [ -0.0000318100000000, 0.0039684200000000, -0.0007340200000000 ] - [ 0.0002706400000000, 0.0049757300000000, -0.0005396400000000 ] - [ 0.0007893500000000, 0.0018517200000000, 0.0004318900000000 ] - [ -0.0012927900000000, 0.0063158500000000, 0.0015414200000000 ] - [ 0.0038005300000000, 0.0029501200000000, -0.0054809000000000 ] - [ 0.0023007200000000, 0.0016197600000000, -0.0052577700000000 ] - [ -0.0036853000000000, 0.0025420600000000, 0.0052739000000000 ] - [ -0.0037794100000000, 0.0024734900000000, 0.0056275000000000 ] - [ -0.0037508900000000, -0.0032125100000000, 0.0054970600000000 ] - [ -0.0041245800000000, -0.0019955000000000, 0.0054091500000000 ] - [ 0.0037674100000000, -0.0026539100000000, -0.0055532200000000 ] - [ 0.0037916500000000, -0.0023809300000000, -0.0053815700000000 ] - [ 0.0000834500000000, -0.0046055500000000, 0.0001068400000000 ] - [ -0.0000701700000000, -0.0044593100000000, 0.0005008300000000 ] - [ -0.0013588400000000, -0.0032216000000000, 0.0014649400000000 ] - [ -0.0000731100000000, -0.0039730500000000, -0.0005498600000000 ] - [ 0.0001424300000000, 0.0045706400000000, -0.0006076500000000 ] - [ 0.0002353500000000, 0.0047824600000000, -0.0004895300000000 ] - [ -0.0000691500000000, 0.0046629700000000, 0.0013498600000000 ] - [ -0.0013449100000000, 0.0061506100000000, 0.0002810700000000 ] - [ -0.0046577800000000, 0.0004603000000000, -0.0017620500000000 ] - [ -0.0085330400000000, -0.0005736200000000, 0.0052774400000000 ] - [ 0.0044646300000000, 0.0031971100000000, 0.0003244600000000 ] - [ 0.0043289400000000, 0.0039688200000000, 0.0003373400000000 ] - [ 0.0039079500000000, -0.0011931200000000, -0.0012917700000000 ] - [ 0.0044779700000000, -0.0044182100000000, -0.0000197100000000 ] - [ -0.0044829600000000, -0.0028608200000000, 0.0000164100000000 ] - [ -0.0045868800000000, -0.0036438100000000, -0.0002140700000000 ] - [ -0.0362834900000000, 0.0813629500000000, 0.0059873400000000 ] - [ -0.0024289000000000, -0.0009476100000000, 0.0054019100000000 ] - [ 0.0026757000000000, 0.0005114100000000, -0.0049266400000000 ] - [ 0.0025142600000000, -0.0006302200000000, -0.0053048300000000 ] - [ 0.0026441100000000, 0.0003333100000000, -0.0053924900000000 ] - [ 0.0022053400000000, 0.0011693900000000, -0.0054803500000000 ] - [ -0.0025799000000000, 0.0003362600000000, 0.0052567100000000 ] - [ -0.0024560700000000, 0.0008348700000000, 0.0055320400000000 ] - [ 0.0045812500000000, 0.0013025800000000, 0.0006826800000000 ] - [ -0.0009205000000000, -0.0031308700000000, 0.0012992300000000 ] - [ 0.0005182000000000, -0.0022580900000000, -0.0007090800000000 ] - [ 0.0010473900000000, -0.0028276200000000, -0.0013919700000000 ] - [ 0.0011353600000000, 0.0025620700000000, -0.0016982500000000 ] - [ 0.0002241100000000, -0.0002035200000000, 0.0007602000000000 ] - [ -0.0010348500000000, 0.0026252100000000, 0.0014249600000000 ] - [ -0.0013114000000000, 0.0028829800000000, 0.0015531300000000 ] - [ 0.0006173400000000, 0.0031848900000000, 0.0041233300000000 ] - [ 0.0000082800000000, 0.0057623100000000, -0.0001001700000000 ] - [ 0.0000805300000000, -0.0061847700000000, -0.0003125800000000 ] - [ -0.0007727900000000, -0.0062060400000000, 0.0021249800000000 ] - [ -0.0043440000000000, 0.0032881100000000, -0.0007251200000000 ] - [ -0.0043413900000000, 0.0028704200000000, -0.0002797800000000 ] - [ 0.0044270400000000, 0.0034798400000000, 0.0003547500000000 ] - [ 0.0045485400000000, 0.0032584300000000, 0.0002752500000000 ] - [ 0.0048800300000000, -0.0037467700000000, 0.0000041900000000 ] - [ 0.0048499900000000, -0.0033940200000000, 0.0002431200000000 ] - [ -0.0045943900000000, -0.0033807500000000, -0.0001389300000000 ] - [ -0.0045535500000000, -0.0034298700000000, -0.0002673100000000 ] - [ -0.0024227500000000, -0.0006425100000000, 0.0049519100000000 ] - [ -0.0024309600000000, -0.0006426200000000, 0.0053527300000000 ] - [ 0.0024696900000000, -0.0005299700000000, -0.0050330700000000 ] - [ 0.0026811300000000, -0.0005306900000000, -0.0054164300000000 ] - [ 0.0024096100000000, 0.0007302800000000, -0.0055260200000000 ] - [ 0.0030266500000000, -0.0001901300000000, -0.0051758100000000 ] - [ -0.0025205600000000, 0.0005490100000000, 0.0053735900000000 ] - [ -0.0025740100000000, 0.0003478700000000, 0.0053084500000000 ] - [ -0.0010584600000000, -0.0030102400000000, 0.0011568400000000 ] - [ 0.0021089200000000, -0.0067870800000000, 0.0029476700000000 ] - [ 0.0010447600000000, -0.0029010500000000, -0.0011898700000000 ] - [ 0.0011823900000000, -0.0025548400000000, -0.0016714600000000 ] - [ 0.0010210700000000, 0.0035028300000000, -0.0012346600000000 ] - [ 0.0014656000000000, 0.0018428900000000, -0.0019260100000000 ] - [ -0.0010004100000000, 0.0028916200000000, 0.0013977000000000 ] - [ -0.0011345800000000, 0.0025003100000000, 0.0015035600000000 ] - [ 0.0004870900000000, 0.0064444000000000, -0.0002739600000000 ] - [ -0.0000147600000000, 0.0060454200000000, 0.0002076100000000 ] - [ 0.0000197600000000, -0.0064096500000000, 0.0000870100000000 ] - [ 0.0000544300000000, -0.0059559600000000, 0.0000599700000000 ] - [ -0.0005677900000000, 0.0005724300000000, -0.0001556100000000 ] - [ -0.0006091900000000, -0.0006514700000000, -0.0000305200000000 ] - [ 0.0005387600000000, 0.0004308000000000, -0.0000470100000000 ] - [ 0.0015629200000000, -0.0024611800000000, -0.0030208100000000 ] - [ 0.0005084300000000, -0.0004343800000000, -0.0000132100000000 ] - [ 0.0004707600000000, 0.0000691800000000, 0.0001452300000000 ] - [ -0.0004520600000000, -0.0002353600000000, -0.0001252100000000 ] - [ -0.0004016400000000, 0.0000271700000000, -0.0000233300000000 ] - [ -0.0044479400000000, -0.0037197200000000, 0.0015802000000000 ] - [ -0.0004353400000000, 0.0004174400000000, 0.0000914000000000 ] - [ 0.0003018200000000, 0.0000543600000000, -0.0002839900000000 ] - [ 0.0004522700000000, 0.0002704600000000, 0.0001210400000000 ] - [ 0.0004325000000000, -0.0001830600000000, 0.0001340400000000 ] - [ 0.0004865100000000, -0.0001056600000000, 0.0000088100000000 ] - [ -0.0004180500000000, -0.0001384900000000, -0.0000150500000000 ] - [ -0.0006059100000000, -0.0001117100000000, -0.0003430600000000 ]- atom: 41 displacement: [ -0.0008421791854741, 0.0000000000000000, 0.0099644736047397 ] forces: - [ -0.0145778700000000, 0.0304960600000000, 0.0170609400000000 ] - [ 0.0036779600000000, 0.0024359800000000, -0.0045783500000000 ] - [ -0.0035676600000000, 0.0029579800000000, 0.0029122300000000 ] - [ -0.0037671000000000, 0.0025146100000000, 0.0052393400000000 ] - [ -0.0038259400000000, -0.0028684700000000, 0.0048220000000000 ] - [ -0.0014301300000000, -0.0015931400000000, 0.0047264800000000 ] - [ 0.0039059000000000, -0.0026926600000000, -0.0058943900000000 ] - [ 0.0041899100000000, -0.0034733900000000, -0.0065764200000000 ] - [ 0.0000702600000000, -0.0044240300000000, 0.0002134500000000 ] - [ 0.0004021800000000, -0.0058082000000000, -0.0006642500000000 ] - [ -0.0005668900000000, -0.0044220100000000, -0.0000236600000000 ] - [ 0.0098173600000000, -0.0209519100000000, 0.0514000900000000 ] - [ 0.0001428000000000, 0.0042299100000000, -0.0013593100000000 ] - [ 0.0002448000000000, 0.0048083900000000, -0.0007175400000000 ] - [ 0.0012512300000000, 0.0044327900000000, 0.0003683200000000 ] - [ 0.0001331100000000, 0.0043787300000000, 0.0002242000000000 ] - [ 0.0036688000000000, 0.0024524500000000, -0.0050641700000000 ] - [ 0.0047255400000000, 0.0023297600000000, -0.0041030900000000 ] - [ -0.0037596400000000, 0.0027751300000000, 0.0057180300000000 ] - [ -0.0038443800000000, 0.0023228000000000, 0.0047659700000000 ] - [ -0.0035221300000000, -0.0026224000000000, 0.0051498700000000 ] - [ -0.0036439100000000, -0.0022716000000000, 0.0051769400000000 ] - [ 0.0038961700000000, -0.0028361900000000, -0.0060250800000000 ] - [ 0.0038191200000000, -0.0025654900000000, -0.0056487600000000 ] - [ 0.0006530300000000, -0.0040430400000000, -0.0002609000000000 ] - [ -0.0001425100000000, -0.0048452600000000, 0.0001163800000000 ] - [ 0.0003028400000000, -0.0047339800000000, 0.0000530000000000 ] - [ 0.0002107700000000, -0.0047017600000000, 0.0003414800000000 ] - [ 0.0003143700000000, 0.0046111400000000, -0.0008821700000000 ] - [ 0.0001880200000000, 0.0045253300000000, -0.0008249100000000 ] - [ -0.0004058900000000, 0.0044480200000000, 0.0008070500000000 ] - [ -0.0013539900000000, 0.0058185200000000, 0.0026769100000000 ] - [ -0.0043204800000000, 0.0043081600000000, 0.0001837200000000 ] - [ -0.0086060200000000, -0.0002451600000000, 0.0005197600000000 ] - [ 0.0044095100000000, 0.0032842200000000, 0.0005521900000000 ] - [ 0.0041444100000000, 0.0039832500000000, 0.0009731600000000 ] - [ 0.0029693400000000, -0.0019452800000000, 0.0047221400000000 ] - [ 0.0046686400000000, -0.0032628100000000, 0.0000848700000000 ] - [ -0.0046329300000000, -0.0034054900000000, 0.0000636800000000 ] - [ -0.0045897300000000, -0.0035771800000000, -0.0001406700000000 ] - [ 0.0132667600000000, -0.0039085300000000, -0.0812055400000000 ] - [ -0.0024590800000000, -0.0005478500000000, 0.0049244500000000 ] - [ 0.0032368700000000, -0.0000904500000000, -0.0029407400000000 ] - [ 0.0025444200000000, -0.0004605400000000, -0.0051999900000000 ] - [ 0.0025098500000000, 0.0005589300000000, -0.0051612200000000 ] - [ 0.0022856300000000, 0.0006053300000000, -0.0051791300000000 ] - [ -0.0025723000000000, 0.0004179000000000, 0.0054395100000000 ] - [ -0.0024831800000000, 0.0006812500000000, 0.0057584700000000 ] - [ -0.0023154800000000, -0.0039869300000000, -0.0001557300000000 ] - [ -0.0009308100000000, -0.0026965900000000, 0.0010702100000000 ] - [ 0.0003136300000000, -0.0029844300000000, -0.0000050200000000 ] - [ 0.0010689800000000, -0.0026460700000000, -0.0013209000000000 ] - [ 0.0011644100000000, 0.0026820900000000, -0.0014248100000000 ] - [ -0.0002924500000000, -0.0016728900000000, 0.0015103200000000 ] - [ -0.0011967000000000, 0.0026424000000000, 0.0016242100000000 ] - [ -0.0013374300000000, 0.0030283100000000, 0.0018561900000000 ] - [ 0.0029716600000000, -0.0010523300000000, 0.0013011500000000 ] - [ 0.0000663100000000, 0.0065241400000000, -0.0003817400000000 ] - [ -0.0000505100000000, -0.0060528700000000, 0.0005342400000000 ] - [ -0.0007805500000000, -0.0062177800000000, 0.0019111100000000 ] - [ -0.0043909700000000, 0.0033926900000000, -0.0006754500000000 ] - [ -0.0041450000000000, 0.0030255900000000, -0.0005669800000000 ] - [ 0.0043620300000000, 0.0034316700000000, 0.0005480100000000 ] - [ 0.0044384400000000, 0.0034443200000000, 0.0004087100000000 ] - [ 0.0047013400000000, -0.0034066600000000, 0.0000316300000000 ] - [ 0.0047078800000000, -0.0033733000000000, -0.0002969200000000 ] - [ -0.0049041100000000, -0.0036671200000000, -0.0000813500000000 ] - [ -0.0045236500000000, -0.0033180700000000, -0.0000290500000000 ] - [ -0.0027277200000000, -0.0005002800000000, 0.0048950700000000 ] - [ -0.0028861800000000, -0.0001015600000000, 0.0048803100000000 ] - [ 0.0024144800000000, -0.0005855800000000, -0.0050501300000000 ] - [ 0.0024566500000000, -0.0001866400000000, -0.0050450400000000 ] - [ 0.0024864400000000, 0.0006706900000000, -0.0053378200000000 ] - [ 0.0025915500000000, 0.0003778300000000, -0.0057699200000000 ] - [ -0.0025466600000000, 0.0005297100000000, 0.0055532000000000 ] - [ -0.0025513600000000, 0.0004691200000000, 0.0055383200000000 ] - [ -0.0009273200000000, -0.0030021900000000, 0.0010018400000000 ] - [ -0.0028443800000000, -0.0002243900000000, -0.0014747300000000 ] - [ 0.0012275700000000, -0.0029210600000000, -0.0012329300000000 ] - [ 0.0011157300000000, -0.0024462100000000, -0.0011181600000000 ] - [ 0.0006608800000000, 0.0030659500000000, -0.0012271100000000 ] - [ 0.0010072900000000, 0.0027597300000000, -0.0013219200000000 ] - [ -0.0011377500000000, 0.0027870700000000, 0.0016799900000000 ] - [ -0.0011075100000000, 0.0026111700000000, 0.0016273900000000 ] - [ -0.0003436500000000, 0.0066014600000000, -0.0000354200000000 ] - [ 0.0000413400000000, 0.0061996900000000, -0.0004028000000000 ] - [ -0.0000388600000000, -0.0061855500000000, 0.0003251800000000 ] - [ -0.0000388300000000, -0.0060393100000000, 0.0006504100000000 ] - [ -0.0005955100000000, 0.0004691500000000, 0.0002722700000000 ] - [ -0.0014112400000000, -0.0005924200000000, 0.0002427300000000 ] - [ 0.0006509700000000, 0.0005055800000000, 0.0001015100000000 ] - [ -0.0006162800000000, 0.0032335500000000, 0.0039747400000000 ] - [ 0.0003214400000000, -0.0002877200000000, -0.0005346700000000 ] - [ 0.0003949800000000, -0.0000365000000000, -0.0000333300000000 ] - [ -0.0004286400000000, -0.0001853300000000, -0.0003643800000000 ] - [ -0.0003937500000000, -0.0000255600000000, -0.0001918300000000 ] - [ -0.0013922300000000, -0.0008226200000000, 0.0006389500000000 ] - [ -0.0004468000000000, -0.0000350000000000, -0.0000278300000000 ] - [ 0.0002174000000000, 0.0001893100000000, 0.0001311800000000 ] - [ 0.0004526300000000, 0.0000680600000000, 0.0001344100000000 ] - [ 0.0004530200000000, -0.0002261400000000, -0.0000657300000000 ] - [ 0.0005359900000000, -0.0001001500000000, -0.0000742200000000 ] - [ -0.0004601200000000, -0.0001600300000000, -0.0002140600000000 ] - [ -0.0006384400000000, -0.0000497900000000, -0.0005276500000000 ]- atom: 41 displacement: [ 0.0008421791854741, 0.0000000000000000, -0.0099644736047397 ] forces: - [ 0.0222694500000000, -0.0257512800000000, -0.0276524200000000 ] - [ 0.0038457000000000, 0.0025241800000000, -0.0061331200000000 ] - [ -0.0039529800000000, 0.0020110800000000, 0.0078089400000000 ] - [ -0.0037582800000000, 0.0024524300000000, 0.0054731800000000 ] - [ -0.0036971400000000, -0.0020893400000000, 0.0058851200000000 ] - [ -0.0061003500000000, -0.0033732500000000, 0.0059964300000000 ] - [ 0.0036195800000000, -0.0022760900000000, -0.0048269800000000 ] - [ 0.0033360700000000, -0.0014939300000000, -0.0041452400000000 ] - [ -0.0003355200000000, -0.0048842500000000, 0.0006700700000000 ] - [ -0.0006607600000000, -0.0035095200000000, 0.0015472800000000 ] - [ 0.0008211900000000, -0.0048942800000000, -0.0008548400000000 ] - [ -0.0099818700000000, 0.0127373600000000, -0.0540268100000000 ] - [ 0.0001224700000000, 0.0050785800000000, 0.0004679600000000 ] - [ 0.0000195500000000, 0.0045013400000000, -0.0001714500000000 ] - [ -0.0015237700000000, 0.0048859500000000, 0.0005108100000000 ] - [ -0.0003851500000000, 0.0049125000000000, 0.0006521400000000 ] - [ 0.0038560900000000, 0.0025104800000000, -0.0056482500000000 ] - [ 0.0028168700000000, 0.0026471700000000, -0.0066122500000000 ] - [ -0.0037647000000000, 0.0021931600000000, 0.0050004900000000 ] - [ -0.0036790800000000, 0.0026436000000000, 0.0059454800000000 ] - [ -0.0039987500000000, -0.0023379300000000, 0.0055610600000000 ] - [ -0.0038766800000000, -0.0026980300000000, 0.0055419600000000 ] - [ 0.0036286800000000, -0.0021308500000000, -0.0046909500000000 ] - [ 0.0037054500000000, -0.0024014600000000, -0.0050710500000000 ] - [ -0.0009103100000000, -0.0052599800000000, 0.0011440300000000 ] - [ -0.0001206500000000, -0.0044638200000000, 0.0007641200000000 ] - [ -0.0000173400000000, -0.0045984400000000, -0.0009654300000000 ] - [ 0.0000557200000000, -0.0046133200000000, -0.0012251300000000 ] - [ -0.0000497600000000, 0.0046985100000000, -0.0000049900000000 ] - [ 0.0000758400000000, 0.0047841500000000, -0.0000625500000000 ] - [ 0.0001430900000000, 0.0048604400000000, 0.0000693400000000 ] - [ 0.0010936900000000, 0.0034817600000000, -0.0017681400000000 ] - [ -0.0047283200000000, 0.0024879800000000, -0.0006612600000000 ] - [ -0.0003967100000000, 0.0070538400000000, -0.0010281300000000 ] - [ 0.0046390600000000, 0.0034884300000000, -0.0000580300000000 ] - [ 0.0049016600000000, 0.0027906600000000, -0.0004783000000000 ] - [ 0.0061189800000000, -0.0048531800000000, -0.0043523300000000 ] - [ 0.0043816100000000, -0.0035019000000000, 0.0004092600000000 ] - [ -0.0044178500000000, -0.0033659900000000, -0.0005555700000000 ] - [ -0.0044586600000000, -0.0031937700000000, -0.0003514800000000 ] - [ -0.0180847200000000, 0.0019838200000000, 0.0933692200000000 ] - [ -0.0026402500000000, -0.0003340300000000, 0.0056407600000000 ] - [ 0.0018712600000000, -0.0007944500000000, -0.0076078700000000 ] - [ 0.0025548700000000, -0.0004248800000000, -0.0053670000000000 ] - [ 0.0025882800000000, 0.0003280800000000, -0.0054060400000000 ] - [ 0.0028097300000000, 0.0002761800000000, -0.0053801700000000 ] - [ -0.0025264700000000, 0.0004683000000000, 0.0051292300000000 ] - [ -0.0026156400000000, 0.0002048800000000, 0.0048111900000000 ] - [ 0.0001518500000000, -0.0013840100000000, 0.0029727300000000 ] - [ -0.0011885800000000, -0.0026721300000000, 0.0017278400000000 ] - [ 0.0018015700000000, -0.0023943200000000, -0.0027860300000000 ] - [ 0.0010502400000000, -0.0027254200000000, -0.0014743900000000 ] - [ 0.0009527900000000, 0.0026925800000000, -0.0013678200000000 ] - [ 0.0024132400000000, 0.0070578500000000, -0.0043292300000000 ] - [ -0.0009226500000000, 0.0027285900000000, 0.0011743800000000 ] - [ -0.0007816900000000, 0.0023443000000000, 0.0009442700000000 ] - [ -0.0029611500000000, 0.0134031400000000, -0.0012743800000000 ] - [ -0.0000648400000000, 0.0058717200000000, 0.0003800000000000 ] - [ 0.0000494000000000, -0.0063406900000000, -0.0005284700000000 ] - [ 0.0007795400000000, -0.0061734500000000, -0.0019121400000000 ] - [ -0.0046644000000000, 0.0033767800000000, 0.0001906200000000 ] - [ -0.0049024800000000, 0.0037520600000000, 0.0000747900000000 ] - [ 0.0046869500000000, 0.0033394600000000, -0.0000552300000000 ] - [ 0.0046100000000000, 0.0033286800000000, 0.0000842200000000 ] - [ 0.0043409300000000, -0.0033587200000000, 0.0004639100000000 ] - [ 0.0043367000000000, -0.0033964200000000, 0.0007867100000000 ] - [ -0.0041484100000000, -0.0031067900000000, -0.0004110900000000 ] - [ -0.0045259800000000, -0.0034528600000000, -0.0004621900000000 ] - [ -0.0023744100000000, -0.0003834000000000, 0.0056750900000000 ] - [ -0.0022141800000000, -0.0007833700000000, 0.0056871900000000 ] - [ 0.0026839700000000, -0.0003010100000000, -0.0055181300000000 ] - [ 0.0026411300000000, -0.0006986700000000, -0.0055203000000000 ] - [ 0.0026140000000000, 0.0002126900000000, -0.0052258100000000 ] - [ 0.0025043100000000, 0.0005121800000000, -0.0048036600000000 ] - [ -0.0025521800000000, 0.0003561200000000, 0.0050139800000000 ] - [ -0.0025477900000000, 0.0004173000000000, 0.0050298400000000 ] - [ -0.0011902400000000, -0.0023677100000000, 0.0017960800000000 ] - [ 0.0006938800000000, -0.0050951500000000, 0.0042543200000000 ] - [ 0.0008913800000000, -0.0024500200000000, -0.0015658500000000 ] - [ 0.0010030300000000, -0.0029250600000000, -0.0016792500000000 ] - [ 0.0014621700000000, 0.0023013700000000, -0.0015702200000000 ] - [ 0.0011070000000000, 0.0026200800000000, -0.0014703600000000 ] - [ -0.0009814700000000, 0.0025835700000000, 0.0011185000000000 ] - [ -0.0010109500000000, 0.0027604600000000, 0.0011707100000000 ] - [ 0.0003377900000000, 0.0057904700000000, 0.0000370400000000 ] - [ -0.0000414800000000, 0.0061955600000000, 0.0003988000000000 ] - [ 0.0000386600000000, -0.0062061800000000, -0.0003241100000000 ] - [ 0.0000383900000000, -0.0063538900000000, -0.0006471900000000 ] - [ -0.0002887500000000, -0.0001834500000000, -0.0003885500000000 ] - [ 0.0005202500000000, 0.0008814300000000, -0.0003571600000000 ] - [ 0.0002340300000000, -0.0002179000000000, 0.0000191000000000 ] - [ 0.0014540000000000, -0.0028215700000000, -0.0037470200000000 ] - [ 0.0005634400000000, -0.0000001400000000, 0.0006559300000000 ] - [ 0.0004888800000000, -0.0002526600000000, 0.0001515800000000 ] - [ -0.0004560900000000, -0.0001026500000000, 0.0002446200000000 ] - [ -0.0004906600000000, -0.0002623400000000, 0.0000714400000000 ] - [ 0.0004934700000000, 0.0011005300000000, -0.0007606700000000 ] - [ -0.0004379400000000, 0.0003192900000000, -0.0000927400000000 ] - [ 0.0006676700000000, 0.0000991700000000, -0.0000076500000000 ] - [ 0.0004320200000000, 0.0002189700000000, -0.0000150700000000 ] - [ 0.0004317500000000, -0.0000614800000000, 0.0001834600000000 ] - [ 0.0003495700000000, -0.0001881000000000, 0.0001940800000000 ] - [ -0.0004246100000000, -0.0001277500000000, 0.0000933000000000 ] - [ -0.0002462600000000, -0.0002379100000000, 0.0004078500000000 ]- atom: 49 displacement: [ 0.0099990052862033, 0.0000000000000000, -0.0001410435623406 ] forces: - [ 0.0637882100000000, 0.0305460100000000, 0.0037548000000000 ] - [ 0.0038024000000000, 0.0027449200000000, -0.0054774100000000 ] - [ -0.0047111900000000, 0.0043974400000000, 0.0078501000000000 ] - [ -0.0038149000000000, 0.0025520100000000, 0.0053963600000000 ] - [ -0.0045622400000000, -0.0032748600000000, 0.0050407200000000 ] - [ -0.0031742800000000, -0.0028795800000000, 0.0046233500000000 ] - [ 0.0036996900000000, -0.0024584800000000, -0.0050182600000000 ] - [ 0.0037292900000000, -0.0023215500000000, -0.0050711700000000 ] - [ -0.0000125100000000, -0.0046528600000000, 0.0004266900000000 ] - [ 0.0001543500000000, -0.0038187900000000, 0.0008573700000000 ] - [ -0.0008193500000000, -0.0041162400000000, -0.0006456700000000 ] - [ -0.0005921900000000, -0.0007821100000000, -0.0030844200000000 ] - [ -0.0002954000000000, 0.0048142500000000, -0.0001368400000000 ] - [ 0.0000077900000000, 0.0045529500000000, -0.0002982700000000 ] - [ 0.0044581400000000, 0.0046164300000000, 0.0016498500000000 ] - [ 0.0003480400000000, 0.0042878500000000, -0.0001937400000000 ] - [ 0.0026290600000000, 0.0031070900000000, -0.0058322200000000 ] - [ 0.0023396300000000, 0.0013888700000000, -0.0055188600000000 ] - [ -0.0036455400000000, 0.0019439400000000, 0.0045260200000000 ] - [ -0.0032239800000000, 0.0022559700000000, 0.0047876600000000 ] - [ -0.0038830800000000, -0.0031194600000000, 0.0064277800000000 ] - [ -0.0035335600000000, -0.0018638200000000, 0.0056864000000000 ] - [ 0.0036063100000000, -0.0022617500000000, -0.0050817600000000 ] - [ 0.0037163000000000, -0.0023166300000000, -0.0051636100000000 ] - [ -0.0007163300000000, -0.0052140200000000, 0.0007372600000000 ] - [ -0.0001594300000000, -0.0045725000000000, 0.0003819500000000 ] - [ -0.0023537800000000, -0.0027057600000000, 0.0018272000000000 ] - [ 0.0003194300000000, -0.0045857500000000, -0.0005279100000000 ] - [ 0.0002183400000000, 0.0045981500000000, -0.0002694200000000 ] - [ 0.0003257600000000, 0.0048795700000000, -0.0003880700000000 ] - [ -0.0030639000000000, 0.0047713900000000, 0.0013587300000000 ] - [ -0.0007093900000000, 0.0052607900000000, 0.0002643900000000 ] - [ -0.0049239800000000, 0.0046866800000000, 0.0005019800000000 ] - [ -0.0058218300000000, 0.0027339300000000, 0.0007758900000000 ] - [ 0.0045224100000000, 0.0034724000000000, 0.0000426000000000 ] - [ 0.0046275000000000, 0.0032302100000000, 0.0001041300000000 ] - [ 0.0059826600000000, -0.0054071600000000, 0.0047604800000000 ] - [ 0.0046123000000000, -0.0032708000000000, 0.0003734100000000 ] - [ -0.0044146000000000, -0.0040495100000000, -0.0007986500000000 ] - [ -0.0045035000000000, -0.0033583600000000, -0.0002813400000000 ] - [ 0.0042699700000000, -0.0060402400000000, 0.0046472900000000 ] - [ -0.0023988300000000, -0.0005823600000000, 0.0054296500000000 ] - [ 0.0023850300000000, -0.0009867800000000, -0.0060638600000000 ] - [ 0.0025194300000000, -0.0004548400000000, -0.0052775200000000 ] - [ 0.0027935300000000, 0.0003631100000000, -0.0051574500000000 ] - [ 0.0013952400000000, 0.0012912100000000, -0.0067655900000000 ] - [ -0.0025070300000000, 0.0004659700000000, 0.0051474300000000 ] - [ -0.0025387200000000, 0.0001900200000000, 0.0050017100000000 ] - [ -0.0805959300000000, -0.0218655100000000, -0.0037740500000000 ] - [ -0.0010906800000000, -0.0027407000000000, 0.0014043000000000 ] - [ 0.0017565300000000, -0.0028086500000000, -0.0017891800000000 ] - [ 0.0011491200000000, -0.0027168000000000, -0.0013851300000000 ] - [ 0.0028003700000000, 0.0021577900000000, -0.0024781900000000 ] - [ 0.0011416800000000, 0.0017977700000000, -0.0009808900000000 ] - [ -0.0010377400000000, 0.0027191200000000, 0.0012718600000000 ] - [ -0.0010363000000000, 0.0023678200000000, 0.0011741800000000 ] - [ 0.0008394300000000, 0.0075219700000000, -0.0060129500000000 ] - [ 0.0000124600000000, 0.0060211500000000, 0.0000827000000000 ] - [ 0.0001176800000000, -0.0060604200000000, -0.0002928400000000 ] - [ -0.0001494400000000, -0.0059876700000000, -0.0000706500000000 ] - [ 0.0005826000000000, 0.0016350300000000, -0.0037862900000000 ] - [ -0.0045364700000000, 0.0029765700000000, -0.0003320200000000 ] - [ 0.0046752700000000, 0.0033597400000000, 0.0001859800000000 ] - [ 0.0045147200000000, 0.0032823000000000, 0.0002546100000000 ] - [ 0.0101937300000000, -0.0054732900000000, -0.0005807800000000 ] - [ 0.0047474600000000, -0.0033715900000000, 0.0001872500000000 ] - [ -0.0044493900000000, -0.0030529400000000, -0.0001916700000000 ] - [ -0.0045694500000000, -0.0033408700000000, -0.0002026100000000 ] - [ -0.0003269800000000, -0.0036091000000000, 0.0037294100000000 ] - [ -0.0025914000000000, -0.0004458800000000, 0.0054183200000000 ] - [ 0.0027509400000000, -0.0003170500000000, -0.0052135400000000 ] - [ 0.0025569100000000, -0.0004600000000000, -0.0051155900000000 ] - [ 0.0029152700000000, 0.0004824000000000, -0.0056589500000000 ] - [ 0.0027255600000000, 0.0000326200000000, -0.0053202000000000 ] - [ -0.0025576800000000, 0.0005016500000000, 0.0052006400000000 ] - [ -0.0026031900000000, 0.0003663700000000, 0.0052280400000000 ] - [ -0.0001236000000000, -0.0024563900000000, 0.0017718700000000 ] - [ -0.0001183900000000, -0.0033941000000000, 0.0016119100000000 ] - [ 0.0007530500000000, -0.0025797300000000, -0.0012937100000000 ] - [ 0.0007501700000000, -0.0028622300000000, -0.0014806000000000 ] - [ 0.0010261000000000, 0.0033794300000000, -0.0012717600000000 ] - [ 0.0007688100000000, 0.0027692000000000, -0.0011750900000000 ] - [ -0.0008783900000000, 0.0027638100000000, 0.0013476400000000 ] - [ -0.0010172900000000, 0.0027335500000000, 0.0013324700000000 ] - [ 0.0008423600000000, 0.0069985500000000, 0.0013169000000000 ] - [ 0.0001076200000000, 0.0057147700000000, 0.0011374800000000 ] - [ -0.0000036100000000, -0.0063553900000000, -0.0003183500000000 ] - [ 0.0001621000000000, -0.0061518500000000, -0.0006286700000000 ] - [ -0.0000358800000000, -0.0000549300000000, -0.0001981800000000 ] - [ 0.0004015800000000, -0.0007717900000000, -0.0007805700000000 ] - [ 0.0001721900000000, -0.0002620200000000, 0.0000284000000000 ] - [ 0.0001959700000000, 0.0006157600000000, 0.0005252400000000 ] - [ 0.0002824600000000, -0.0001721700000000, -0.0002411800000000 ] - [ 0.0004138700000000, 0.0000355300000000, 0.0001447900000000 ] - [ -0.0003686700000000, -0.0001268200000000, 0.0001441300000000 ] - [ -0.0004355200000000, -0.0001032900000000, -0.0000000600000000 ] - [ -0.0020314800000000, -0.0001867600000000, -0.0000403600000000 ] - [ -0.0005011600000000, 0.0003314900000000, -0.0000454000000000 ] - [ 0.0012720800000000, -0.0004405000000000, 0.0011803300000000 ] - [ 0.0005048100000000, 0.0002543600000000, 0.0000167600000000 ] - [ 0.0005434400000000, -0.0001780900000000, 0.0004047900000000 ] - [ 0.0004412800000000, -0.0002131000000000, 0.0001227400000000 ] - [ -0.0004235600000000, -0.0001981000000000, 0.0001636900000000 ] - [ -0.0005066400000000, -0.0001179800000000, -0.0000561600000000 ]- atom: 49 displacement: [ -0.0099990052862033, 0.0000000000000000, 0.0001410435623406 ] forces: - [ -0.0588766900000000, -0.0269794400000000, -0.0146153500000000 ] - [ 0.0037207900000000, 0.0022227700000000, -0.0052358800000000 ] - [ -0.0028138800000000, 0.0005490000000000, 0.0028485000000000 ] - [ -0.0037106400000000, 0.0024166500000000, 0.0053159000000000 ] - [ -0.0029604400000000, -0.0016863100000000, 0.0056788700000000 ] - [ -0.0043631200000000, -0.0020734500000000, 0.0060984800000000 ] - [ 0.0038249500000000, -0.0025094800000000, -0.0057017800000000 ] - [ 0.0037959100000000, -0.0026478000000000, -0.0056514300000000 ] - [ -0.0002532700000000, -0.0046543700000000, 0.0004552900000000 ] - [ -0.0004198400000000, -0.0054943000000000, 0.0000258000000000 ] - [ 0.0010840200000000, -0.0051939300000000, -0.0002341200000000 ] - [ 0.0008491200000000, -0.0085586900000000, 0.0022258700000000 ] - [ 0.0005615800000000, 0.0044911800000000, -0.0007536500000000 ] - [ 0.0002578300000000, 0.0047587700000000, -0.0005906100000000 ] - [ -0.0047682200000000, 0.0046874000000000, -0.0008284500000000 ] - [ -0.0006152600000000, 0.0050210900000000, 0.0010839100000000 ] - [ 0.0048980100000000, 0.0018397600000000, -0.0048637600000000 ] - [ 0.0051924800000000, 0.0035691400000000, -0.0051979500000000 ] - [ -0.0038800000000000, 0.0030245700000000, 0.0061855100000000 ] - [ -0.0042972200000000, 0.0027119400000000, 0.0059220600000000 ] - [ -0.0036323800000000, -0.0018503900000000, 0.0042862400000000 ] - [ -0.0039924700000000, -0.0031063600000000, 0.0050297900000000 ] - [ 0.0039184500000000, -0.0027060700000000, -0.0056322200000000 ] - [ 0.0038087100000000, -0.0026512100000000, -0.0055552000000000 ] - [ 0.0004550600000000, -0.0040942000000000, 0.0001438300000000 ] - [ -0.0001034700000000, -0.0047345100000000, 0.0004978200000000 ] - [ 0.0027077700000000, -0.0067032800000000, -0.0027997700000000 ] - [ -0.0000558000000000, -0.0047204600000000, -0.0003540600000000 ] - [ 0.0000448000000000, 0.0047102900000000, -0.0006173600000000 ] - [ -0.0000602300000000, 0.0044317200000000, -0.0004994600000000 ] - [ 0.0028285000000000, 0.0045718400000000, -0.0004516600000000 ] - [ 0.0004458400000000, 0.0040484900000000, 0.0006302400000000 ] - [ -0.0041255600000000, 0.0020822700000000, -0.0009940000000000 ] - [ -0.0032165700000000, 0.0040438900000000, -0.0012654000000000 ] - [ 0.0045262400000000, 0.0032983200000000, 0.0004507100000000 ] - [ 0.0044212500000000, 0.0035419900000000, 0.0003886600000000 ] - [ 0.0030455100000000, -0.0013525600000000, -0.0043275200000000 ] - [ 0.0044364200000000, -0.0035047500000000, 0.0001159000000000 ] - [ -0.0046360900000000, -0.0027162900000000, 0.0003087100000000 ] - [ -0.0045457000000000, -0.0034123600000000, -0.0002095200000000 ] - [ -0.0095172000000000, 0.0051931200000000, 0.0059137100000000 ] - [ -0.0026989400000000, -0.0003032500000000, 0.0051363900000000 ] - [ 0.0027146300000000, 0.0001116500000000, -0.0045040100000000 ] - [ 0.0025782500000000, -0.0004307300000000, -0.0052896200000000 ] - [ 0.0023033200000000, 0.0005217800000000, -0.0054119000000000 ] - [ 0.0037282300000000, -0.0004244100000000, -0.0037709200000000 ] - [ -0.0025912400000000, 0.0004181800000000, 0.0054213100000000 ] - [ -0.0025578400000000, 0.0006967600000000, 0.0055704800000000 ] - [ 0.0811826700000000, 0.0180196000000000, 0.0068790200000000 ] - [ -0.0010258600000000, -0.0026311100000000, 0.0013933900000000 ] - [ 0.0003587900000000, -0.0025622500000000, -0.0010057300000000 ] - [ 0.0009684100000000, -0.0026559600000000, -0.0014117700000000 ] - [ -0.0006868500000000, 0.0032069700000000, -0.0003267900000000 ] - [ 0.0009809900000000, 0.0035779300000000, -0.0018214200000000 ] - [ -0.0010794400000000, 0.0026520200000000, 0.0015281600000000 ] - [ -0.0010837600000000, 0.0030040100000000, 0.0016274700000000 ] - [ -0.0008751300000000, 0.0048404100000000, 0.0060536400000000 ] - [ -0.0000113900000000, 0.0063731700000000, -0.0000833100000000 ] - [ -0.0001181300000000, -0.0063344800000000, 0.0002941500000000 ] - [ 0.0001502600000000, -0.0064126000000000, 0.0000778800000000 ] - [ -0.0095494400000000, 0.0051035100000000, 0.0032459100000000 ] - [ -0.0045120700000000, 0.0037961600000000, -0.0001591100000000 ] - [ 0.0043728900000000, 0.0034107300000000, 0.0003043300000000 ] - [ 0.0045336700000000, 0.0034884700000000, 0.0002374900000000 ] - [ -0.0011986700000000, -0.0012801500000000, 0.0010767600000000 ] - [ 0.0042991800000000, -0.0033987700000000, 0.0002996900000000 ] - [ -0.0046014000000000, -0.0037179900000000, -0.0002987100000000 ] - [ -0.0044813700000000, -0.0034290900000000, -0.0002874800000000 ] - [ -0.0047657300000000, 0.0027043700000000, 0.0068243200000000 ] - [ -0.0025102200000000, -0.0004385500000000, 0.0051501000000000 ] - [ 0.0023449300000000, -0.0005682100000000, -0.0053531300000000 ] - [ 0.0025402600000000, -0.0004250900000000, -0.0054496800000000 ] - [ 0.0021802700000000, 0.0004020100000000, -0.0049121600000000 ] - [ 0.0023704000000000, 0.0008551800000000, -0.0052481400000000 ] - [ -0.0025400000000000, 0.0003832500000000, 0.0053666500000000 ] - [ -0.0024953100000000, 0.0005181900000000, 0.0053402000000000 ] - [ -0.0020041000000000, -0.0029155500000000, 0.0010226600000000 ] - [ -0.0019944500000000, -0.0019563700000000, 0.0011826900000000 ] - [ 0.0013648900000000, -0.0027914500000000, -0.0015048500000000 ] - [ 0.0013672600000000, -0.0025080900000000, -0.0013204700000000 ] - [ 0.0010904500000000, 0.0019991100000000, -0.0015251800000000 ] - [ 0.0013515300000000, 0.0026021800000000, -0.0016251000000000 ] - [ -0.0012398200000000, 0.0026077400000000, 0.0014520000000000 ] - [ -0.0011007300000000, 0.0026372700000000, 0.0014677500000000 ] - [ -0.0008475000000000, 0.0054023500000000, -0.0012997900000000 ] - [ -0.0001058400000000, 0.0066763800000000, -0.0011383600000000 ] - [ 0.0000033400000000, -0.0060390000000000, 0.0003203300000000 ] - [ -0.0001629400000000, -0.0062418500000000, 0.0006293700000000 ] - [ -0.0008494700000000, 0.0003440500000000, 0.0000790800000000 ] - [ -0.0012795300000000, 0.0010659800000000, 0.0006655800000000 ] - [ 0.0007133100000000, 0.0005530000000000, 0.0000909400000000 ] - [ 0.0006866800000000, -0.0003302700000000, -0.0004095300000000 ] - [ 0.0006005400000000, -0.0001178400000000, 0.0003624900000000 ] - [ 0.0004698100000000, -0.0003236600000000, -0.0000252600000000 ] - [ -0.0005153500000000, -0.0001631300000000, -0.0002666800000000 ] - [ -0.0004486400000000, -0.0001839100000000, -0.0001203700000000 ] - [ 0.0011551300000000, 0.0004770000000000, -0.0000867600000000 ] - [ -0.0003831200000000, -0.0000445400000000, -0.0000745600000000 ] - [ -0.0003993800000000, 0.0007246600000000, -0.0010580000000000 ] - [ 0.0003790800000000, 0.0000338900000000, 0.0001028700000000 ] - [ 0.0003396200000000, -0.0001101500000000, -0.0002881700000000 ] - [ 0.0004443600000000, -0.0000735900000000, -0.0000033200000000 ] - [ -0.0004607000000000, -0.0000897500000000, -0.0002848400000000 ] - [ -0.0003780600000000, -0.0001701500000000, -0.0000646300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0385843500000000, 0.0294475700000000, 0.0007713500000000 ] - [ 0.0038228600000000, 0.0018393000000000, -0.0052325000000000 ] - [ -0.0039324100000000, 0.0037805800000000, 0.0067799300000000 ] - [ -0.0037981700000000, 0.0023218000000000, 0.0052083700000000 ] - [ -0.0036476800000000, -0.0018481600000000, 0.0048892800000000 ] - [ -0.0024306900000000, -0.0047088600000000, 0.0051771900000000 ] - [ 0.0037895200000000, -0.0025674900000000, -0.0054375000000000 ] - [ 0.0036221200000000, -0.0021395500000000, -0.0046698700000000 ] - [ -0.0003376000000000, -0.0049465500000000, 0.0006056400000000 ] - [ -0.0000607000000000, -0.0045231700000000, 0.0002099400000000 ] - [ 0.0010838900000000, -0.0059191200000000, -0.0008262700000000 ] - [ 0.0009172600000000, -0.0045616100000000, -0.0002892600000000 ] - [ 0.0002292200000000, 0.0051185200000000, -0.0002780100000000 ] - [ 0.0000524200000000, 0.0044335900000000, -0.0003865400000000 ] - [ 0.0030238200000000, 0.0053808300000000, 0.0076278900000000 ] - [ -0.0001230000000000, 0.0037825800000000, 0.0002009700000000 ] - [ 0.0039113200000000, 0.0011160700000000, -0.0039785900000000 ] - [ 0.0029883900000000, 0.0017090600000000, -0.0049755400000000 ] - [ -0.0039294700000000, 0.0029732000000000, 0.0061301500000000 ] - [ -0.0035742800000000, 0.0021063500000000, 0.0044415900000000 ] - [ -0.0041760500000000, -0.0020728900000000, 0.0057966600000000 ] - [ -0.0037099400000000, -0.0033959900000000, 0.0048456800000000 ] - [ 0.0037998300000000, -0.0022930200000000, -0.0052887700000000 ] - [ 0.0037916500000000, -0.0027853000000000, -0.0056164900000000 ] - [ -0.0000568800000000, -0.0043039400000000, 0.0006506100000000 ] - [ -0.0002287100000000, -0.0049803900000000, 0.0003867000000000 ] - [ 0.0003376900000000, 0.0117598700000000, 0.0093114800000000 ] - [ 0.0001892000000000, -0.0055907600000000, -0.0002162100000000 ] - [ 0.0001189800000000, 0.0049083600000000, -0.0003558100000000 ] - [ -0.0000889400000000, 0.0042386100000000, -0.0004400800000000 ] - [ 0.0014436100000000, 0.0090595600000000, 0.0006668700000000 ] - [ 0.0004323800000000, 0.0035621300000000, 0.0003012700000000 ] - [ -0.0052645100000000, 0.0036196500000000, 0.0001335500000000 ] - [ -0.0051427800000000, 0.0037640300000000, -0.0005400600000000 ] - [ 0.0045741000000000, 0.0034733600000000, 0.0002161300000000 ] - [ 0.0044494000000000, 0.0031833800000000, 0.0001252000000000 ] - [ 0.0020513700000000, -0.0051770300000000, -0.0007446100000000 ] - [ 0.0044773400000000, -0.0027487900000000, 0.0003924700000000 ] - [ -0.0045694400000000, -0.0037655900000000, -0.0003113400000000 ] - [ -0.0044654200000000, -0.0031930700000000, -0.0003263200000000 ] - [ -0.0078068000000000, -0.0043966500000000, 0.0035410000000000 ] - [ -0.0027671100000000, 0.0000015000000000, 0.0052525200000000 ] - [ 0.0023477600000000, -0.0008704600000000, -0.0050071300000000 ] - [ 0.0025975100000000, -0.0003014700000000, -0.0053192500000000 ] - [ 0.0024939500000000, 0.0005664700000000, -0.0052937000000000 ] - [ -0.0001968300000000, 0.0033372400000000, -0.0099200700000000 ] - [ -0.0025465800000000, 0.0005034000000000, 0.0053272400000000 ] - [ -0.0026647200000000, 0.0002440800000000, 0.0049297400000000 ] - [ -0.0211045400000000, -0.0541229600000000, -0.0146551900000000 ] - [ -0.0011131900000000, -0.0023055500000000, 0.0014921600000000 ] - [ 0.0011820000000000, -0.0031286700000000, -0.0015370100000000 ] - [ 0.0010891600000000, -0.0024585500000000, -0.0014663400000000 ] - [ 0.0005279400000000, 0.0019278400000000, -0.0017294900000000 ] - [ 0.0001694100000000, 0.0031113700000000, -0.0011844400000000 ] - [ -0.0010922700000000, 0.0026565300000000, 0.0014453500000000 ] - [ -0.0007435500000000, 0.0027414200000000, 0.0011777100000000 ] - [ 0.0007895400000000, 0.0062065700000000, -0.0028213600000000 ] - [ -0.0000621100000000, 0.0065434400000000, 0.0000131000000000 ] - [ -0.0001314200000000, -0.0063718300000000, 0.0003697300000000 ] - [ -0.0001181300000000, -0.0053640700000000, -0.0010608200000000 ] - [ -0.0028908000000000, 0.0007458800000000, -0.0021917700000000 ] - [ -0.0045339600000000, 0.0042027100000000, -0.0001086500000000 ] - [ 0.0045338600000000, 0.0031697100000000, 0.0001572300000000 ] - [ 0.0045609100000000, 0.0036563000000000, 0.0002439800000000 ] - [ -0.0028126900000000, 0.0008848200000000, 0.0019402600000000 ] - [ 0.0046196100000000, -0.0028632600000000, 0.0003715200000000 ] - [ -0.0044914000000000, -0.0036846200000000, -0.0004647200000000 ] - [ -0.0044614100000000, -0.0031640100000000, -0.0001239200000000 ] - [ -0.0050418300000000, 0.0036620100000000, 0.0075024100000000 ] - [ -0.0024214300000000, -0.0001188200000000, 0.0049749200000000 ] - [ 0.0025516200000000, -0.0005731000000000, -0.0055248400000000 ] - [ 0.0025723100000000, -0.0002280600000000, -0.0050442600000000 ] - [ 0.0028007200000000, -0.0003724700000000, -0.0048778900000000 ] - [ 0.0022222600000000, 0.0012837300000000, -0.0052418100000000 ] - [ -0.0025646900000000, 0.0002372500000000, 0.0051791400000000 ] - [ -0.0024744900000000, 0.0006276400000000, 0.0053649000000000 ] - [ -0.0017717600000000, -0.0024125000000000, 0.0017349400000000 ] - [ -0.0008267800000000, -0.0024101800000000, 0.0014573700000000 ] - [ 0.0012334200000000, -0.0026285100000000, -0.0016531200000000 ] - [ 0.0009587900000000, -0.0026303700000000, -0.0010335400000000 ] - [ 0.0017492300000000, -0.0000181600000000, -0.0016254800000000 ] - [ 0.0011461900000000, 0.0033230800000000, -0.0011379900000000 ] - [ -0.0011382900000000, 0.0024826800000000, 0.0013841500000000 ] - [ -0.0011078500000000, 0.0029038300000000, 0.0013948300000000 ] - [ 0.0009490100000000, 0.0069594400000000, 0.0011983400000000 ] - [ 0.0000505100000000, 0.0067151700000000, -0.0012885700000000 ] - [ -0.0000677800000000, -0.0060391600000000, 0.0003811700000000 ] - [ 0.0000204000000000, -0.0064622300000000, -0.0000308000000000 ] - [ -0.0005492200000000, -0.0000902900000000, 0.0000496600000000 ] - [ -0.0015295800000000, 0.0029296500000000, 0.0012426400000000 ] - [ 0.0005011500000000, -0.0000486700000000, 0.0002461400000000 ] - [ 0.0003967500000000, 0.0000958900000000, -0.0000728000000000 ] - [ 0.0007578800000000, 0.0001345400000000, 0.0002456100000000 ] - [ 0.0004803100000000, -0.0003538300000000, -0.0000677400000000 ] - [ -0.0005836500000000, 0.0001875800000000, 0.0002436900000000 ] - [ -0.0005058400000000, -0.0003038100000000, -0.0001315900000000 ] - [ -0.0008777300000000, 0.0007919600000000, 0.0000197500000000 ] - [ -0.0004251300000000, -0.0001457700000000, -0.0000789600000000 ] - [ -0.0001114000000000, 0.0017320300000000, -0.0027444100000000 ] - [ 0.0003961900000000, -0.0000865100000000, 0.0000557400000000 ] - [ 0.0003313200000000, 0.0000808200000000, -0.0003851700000000 ] - [ 0.0001176800000000, -0.0004518300000000, 0.0001175300000000 ] - [ -0.0004290900000000, -0.0001074500000000, -0.0001592400000000 ] - [ -0.0003374100000000, -0.0001899200000000, -0.0000275100000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0316003400000000, -0.0245077500000000, -0.0115463400000000 ] - [ 0.0037017200000000, 0.0031236400000000, -0.0054806400000000 ] - [ -0.0035987500000000, 0.0011963000000000, 0.0039505000000000 ] - [ -0.0037274200000000, 0.0026441100000000, 0.0055019400000000 ] - [ -0.0038737900000000, -0.0031141400000000, 0.0058240200000000 ] - [ -0.0050830800000000, -0.0002757700000000, 0.0055395600000000 ] - [ 0.0037345900000000, -0.0023997900000000, -0.0052808900000000 ] - [ 0.0039005400000000, -0.0028223000000000, -0.0060415300000000 ] - [ 0.0000714200000000, -0.0043640300000000, 0.0002791300000000 ] - [ -0.0002008100000000, -0.0047812900000000, 0.0006766000000000 ] - [ -0.0008264900000000, -0.0033909600000000, -0.0000539100000000 ] - [ -0.0006480500000000, -0.0047384500000000, -0.0005899900000000 ] - [ 0.0000339800000000, 0.0041942200000000, -0.0006089300000000 ] - [ 0.0002102300000000, 0.0048744500000000, -0.0005012300000000 ] - [ -0.0032684000000000, 0.0039516300000000, -0.0066948300000000 ] - [ -0.0001349500000000, 0.0055177300000000, 0.0006819100000000 ] - [ 0.0036322900000000, 0.0038453100000000, -0.0067171500000000 ] - [ 0.0045217500000000, 0.0032478400000000, -0.0057384800000000 ] - [ -0.0035946000000000, 0.0019906000000000, 0.0045822300000000 ] - [ -0.0039470900000000, 0.0028586800000000, 0.0062654600000000 ] - [ -0.0033541700000000, -0.0028923200000000, 0.0049131200000000 ] - [ -0.0038132400000000, -0.0015694800000000, 0.0058749200000000 ] - [ 0.0037239500000000, -0.0026727000000000, -0.0054228000000000 ] - [ 0.0037324000000000, -0.0021821100000000, -0.0051022000000000 ] - [ -0.0002063900000000, -0.0050044800000000, 0.0002357300000000 ] - [ -0.0000339400000000, -0.0043274000000000, 0.0004944400000000 ] - [ 0.0001984900000000, -0.0214211000000000, -0.0106675700000000 ] - [ 0.0000755100000000, -0.0037216700000000, -0.0006667900000000 ] - [ 0.0001437000000000, 0.0044006300000000, -0.0005278100000000 ] - [ 0.0003510600000000, 0.0050699300000000, -0.0004469800000000 ] - [ -0.0016962600000000, 0.0002610200000000, 0.0002226700000000 ] - [ -0.0006930100000000, 0.0057446900000000, 0.0005856400000000 ] - [ -0.0037817600000000, 0.0031648600000000, -0.0006171000000000 ] - [ -0.0039094600000000, 0.0030104700000000, 0.0000371900000000 ] - [ 0.0044754200000000, 0.0032994100000000, 0.0002756000000000 ] - [ 0.0045996600000000, 0.0035845100000000, 0.0003651800000000 ] - [ 0.0070111200000000, -0.0016167300000000, 0.0012511500000000 ] - [ 0.0045728800000000, -0.0040182900000000, 0.0001005400000000 ] - [ -0.0044806800000000, -0.0030097700000000, -0.0001832000000000 ] - [ -0.0045827000000000, -0.0035756500000000, -0.0001661800000000 ] - [ 0.0026905400000000, 0.0035327200000000, 0.0070406100000000 ] - [ -0.0023310100000000, -0.0008849500000000, 0.0053140100000000 ] - [ 0.0027500200000000, -0.0000222200000000, -0.0055651600000000 ] - [ 0.0025012900000000, -0.0005830500000000, -0.0052477300000000 ] - [ 0.0026036100000000, 0.0003193900000000, -0.0052739600000000 ] - [ 0.0052724500000000, -0.0024184200000000, -0.0006957600000000 ] - [ -0.0025516100000000, 0.0003823100000000, 0.0052405500000000 ] - [ -0.0024338200000000, 0.0006385200000000, 0.0056358900000000 ] - [ 0.0192184500000000, 0.0490393200000000, 0.0178734200000000 ] - [ -0.0010052900000000, -0.0030645500000000, 0.0013058100000000 ] - [ 0.0009382400000000, -0.0022459500000000, -0.0012608700000000 ] - [ 0.0010292000000000, -0.0029130900000000, -0.0013292900000000 ] - [ 0.0015857000000000, 0.0034417200000000, -0.0010659000000000 ] - [ 0.0019427500000000, 0.0022601600000000, -0.0016116200000000 ] - [ -0.0010254100000000, 0.0027148000000000, 0.0013517800000000 ] - [ -0.0013723800000000, 0.0026283700000000, 0.0016180400000000 ] - [ -0.0007892600000000, 0.0061944000000000, 0.0027994600000000 ] - [ 0.0000613100000000, 0.0058526700000000, -0.0000117700000000 ] - [ 0.0001303800000000, -0.0060214400000000, -0.0003679300000000 ] - [ 0.0001167900000000, -0.0070219700000000, 0.0010507600000000 ] - [ -0.0061607600000000, 0.0060128700000000, 0.0017115200000000 ] - [ -0.0045147300000000, 0.0025726900000000, -0.0003827300000000 ] - [ 0.0045160700000000, 0.0035999200000000, 0.0003325400000000 ] - [ 0.0044887400000000, 0.0031155400000000, 0.0002480100000000 ] - [ 0.0118663600000000, -0.0076758600000000, -0.0014583300000000 ] - [ 0.0044279100000000, -0.0039065300000000, 0.0001223000000000 ] - [ -0.0045589600000000, -0.0030856100000000, -0.0000276500000000 ] - [ -0.0045884500000000, -0.0036060800000000, -0.0003665400000000 ] - [ -0.0000059000000000, -0.0046385300000000, 0.0030389700000000 ] - [ -0.0026743900000000, -0.0007659200000000, 0.0055904700000000 ] - [ 0.0025453900000000, -0.0003119500000000, -0.0050448100000000 ] - [ 0.0025256000000000, -0.0006573600000000, -0.0055208100000000 ] - [ 0.0022984300000000, 0.0012565900000000, -0.0056877200000000 ] - [ 0.0028763700000000, -0.0003973700000000, -0.0053267700000000 ] - [ -0.0025337500000000, 0.0006473400000000, 0.0053861600000000 ] - [ -0.0026238600000000, 0.0002581200000000, 0.0052024400000000 ] - [ -0.0003424300000000, -0.0029636100000000, 0.0010580800000000 ] - [ -0.0012864000000000, -0.0029611300000000, 0.0013394100000000 ] - [ 0.0008854000000000, -0.0027403000000000, -0.0011465100000000 ] - [ 0.0011591700000000, -0.0027422100000000, -0.0017611200000000 ] - [ 0.0003738700000000, 0.0053793900000000, -0.0011813800000000 ] - [ 0.0009703600000000, 0.0020523200000000, -0.0016567000000000 ] - [ -0.0009804600000000, 0.0028867100000000, 0.0014132200000000 ] - [ -0.0010102100000000, 0.0024684300000000, 0.0014025900000000 ] - [ -0.0009422800000000, 0.0054364300000000, -0.0011847500000000 ] - [ -0.0000506700000000, 0.0056730200000000, 0.0012909900000000 ] - [ 0.0000676700000000, -0.0063536600000000, -0.0003805400000000 ] - [ -0.0000201800000000, -0.0059312200000000, 0.0000316900000000 ] - [ -0.0003351000000000, 0.0003743000000000, -0.0001691500000000 ] - [ 0.0005943300000000, -0.0024979000000000, -0.0012794600000000 ] - [ 0.0003822900000000, 0.0003336700000000, -0.0001259500000000 ] - [ 0.0004883700000000, 0.0001932600000000, 0.0001913400000000 ] - [ 0.0001280000000000, -0.0004211000000000, -0.0001269500000000 ] - [ 0.0004043200000000, 0.0000641700000000, 0.0001871000000000 ] - [ -0.0003018100000000, -0.0004736400000000, -0.0003607700000000 ] - [ -0.0003793400000000, 0.0000147800000000, 0.0000115800000000 ] - [ -0.0000045500000000, -0.0005023400000000, -0.0001406200000000 ] - [ -0.0004600600000000, 0.0004329200000000, -0.0000406900000000 ] - [ 0.0010050400000000, -0.0014304400000000, 0.0028898100000000 ] - [ 0.0004882900000000, 0.0003736100000000, 0.0000634000000000 ] - [ 0.0005529700000000, -0.0003681300000000, 0.0005049300000000 ] - [ 0.0007644100000000, 0.0001614300000000, 0.0000032200000000 ] - [ -0.0004557000000000, -0.0001807400000000, 0.0000389700000000 ] - [ -0.0005466400000000, -0.0000985100000000, -0.0000921700000000 ]- atom: 49 displacement: [ -0.0008421791854741, 0.0000000000000000, 0.0099644736047397 ] forces: - [ 0.0136021700000000, 0.0076663100000000, 0.0046850500000000 ] - [ 0.0037052900000000, 0.0022051700000000, -0.0049219300000000 ] - [ -0.0032180900000000, 0.0020438400000000, 0.0028111900000000 ] - [ -0.0037624600000000, 0.0024811700000000, 0.0053212800000000 ] - [ -0.0034214000000000, -0.0022360200000000, 0.0051529300000000 ] - [ -0.0048981100000000, -0.0010736300000000, 0.0062395900000000 ] - [ 0.0039249200000000, -0.0027469100000000, -0.0060181900000000 ] - [ 0.0039941900000000, -0.0027787000000000, -0.0061254500000000 ] - [ 0.0000749900000000, -0.0044613400000000, 0.0001742600000000 ] - [ -0.0001997400000000, -0.0055196900000000, -0.0008080100000000 ] - [ 0.0003467500000000, -0.0049315300000000, 0.0003803500000000 ] - [ -0.0007769900000000, -0.0053730400000000, 0.0030594500000000 ] - [ 0.0003679700000000, 0.0044194800000000, -0.0010518300000000 ] - [ 0.0002772200000000, 0.0046928300000000, -0.0007486600000000 ] - [ -0.0033903300000000, 0.0041357500000000, 0.0013066500000000 ] - [ -0.0003301400000000, 0.0042593000000000, 0.0008887300000000 ] - [ 0.0035304700000000, 0.0014969100000000, -0.0030221700000000 ] - [ 0.0036619900000000, 0.0017335600000000, -0.0043548900000000 ] - [ -0.0038373400000000, 0.0030217200000000, 0.0055123700000000 ] - [ -0.0039131200000000, 0.0022364600000000, 0.0048846700000000 ] - [ -0.0035118600000000, -0.0021721900000000, 0.0052392400000000 ] - [ -0.0039031500000000, -0.0032148000000000, 0.0049752900000000 ] - [ 0.0038664600000000, -0.0027807500000000, -0.0060612900000000 ] - [ 0.0038437200000000, -0.0027336500000000, -0.0057771800000000 ] - [ 0.0001135700000000, -0.0043153900000000, -0.0001169000000000 ] - [ -0.0000993300000000, -0.0048367900000000, 0.0002502900000000 ] - [ 0.0013793400000000, 0.0062474800000000, 0.0145640200000000 ] - [ 0.0001303000000000, -0.0048420100000000, 0.0000668800000000 ] - [ 0.0002936300000000, 0.0048317900000000, -0.0009932100000000 ] - [ 0.0001474300000000, 0.0044545500000000, -0.0007924700000000 ] - [ 0.0022667700000000, 0.0077352300000000, 0.0011182400000000 ] - [ -0.0001990000000000, 0.0045812700000000, 0.0011191600000000 ] - [ -0.0046192100000000, 0.0031027500000000, -0.0004477300000000 ] - [ -0.0033670500000000, 0.0035297100000000, -0.0015203400000000 ] - [ 0.0044596700000000, 0.0033231000000000, 0.0005711900000000 ] - [ 0.0042285600000000, 0.0036909700000000, 0.0006414500000000 ] - [ 0.0091737700000000, -0.0037244900000000, 0.0028292900000000 ] - [ 0.0046664600000000, -0.0033537500000000, 0.0000009700000000 ] - [ -0.0047016800000000, -0.0033523900000000, 0.0001272400000000 ] - [ -0.0046699700000000, -0.0035159200000000, -0.0001451000000000 ] - [ -0.0074287700000000, 0.0007267700000000, 0.0033990900000000 ] - [ -0.0025901600000000, -0.0003316800000000, 0.0049405900000000 ] - [ 0.0023402100000000, 0.0002928500000000, -0.0038460200000000 ] - [ 0.0025505400000000, -0.0004358500000000, -0.0052080200000000 ] - [ 0.0023149600000000, 0.0007467000000000, -0.0053410500000000 ] - [ 0.0048377300000000, -0.0017601000000000, -0.0020777200000000 ] - [ -0.0025816600000000, 0.0004663400000000, 0.0055180300000000 ] - [ -0.0024640900000000, 0.0006165100000000, 0.0057706900000000 ] - [ -0.0002846900000000, -0.0170267200000000, -0.0358421100000000 ] - [ -0.0010531000000000, -0.0025877500000000, 0.0011887000000000 ] - [ 0.0006188400000000, -0.0025372500000000, -0.0007342200000000 ] - [ 0.0010647800000000, -0.0026147800000000, -0.0013324000000000 ] - [ -0.0001596500000000, 0.0024001700000000, -0.0012731900000000 ] - [ 0.0014604100000000, 0.0029709300000000, -0.0020775500000000 ] - [ -0.0011839800000000, 0.0026354200000000, 0.0016946700000000 ] - [ -0.0012810500000000, 0.0029312600000000, 0.0017757700000000 ] - [ -0.0041374000000000, 0.0031011600000000, 0.0017720400000000 ] - [ -0.0000091800000000, 0.0064550600000000, -0.0002018200000000 ] - [ -0.0001760800000000, -0.0062151100000000, 0.0007249000000000 ] - [ 0.0000852900000000, -0.0066057800000000, 0.0007168300000000 ] - [ -0.0052256300000000, 0.0023637900000000, -0.0005734100000000 ] - [ -0.0044317700000000, 0.0033209700000000, -0.0004989700000000 ] - [ 0.0045253100000000, 0.0034295700000000, 0.0008913000000000 ] - [ 0.0044481500000000, 0.0035103700000000, 0.0003842300000000 ] - [ -0.0041108800000000, 0.0007948300000000, 0.0014670000000000 ] - [ 0.0043978700000000, -0.0033900900000000, -0.0001475400000000 ] - [ -0.0046325400000000, -0.0036474800000000, -0.0001591000000000 ] - [ -0.0045146500000000, -0.0032834800000000, -0.0000967900000000 ] - [ -0.0019093400000000, -0.0017143400000000, 0.0026420000000000 ] - [ -0.0024598500000000, -0.0002018400000000, 0.0048834100000000 ] - [ 0.0025252100000000, -0.0007248300000000, -0.0050095900000000 ] - [ 0.0025957400000000, -0.0002342400000000, -0.0051285500000000 ] - [ 0.0025860200000000, 0.0002764900000000, -0.0050743800000000 ] - [ 0.0023646800000000, 0.0010001600000000, -0.0052210900000000 ] - [ -0.0025597800000000, 0.0004361100000000, 0.0055701700000000 ] - [ -0.0025120500000000, 0.0005526100000000, 0.0055193800000000 ] - [ -0.0009335400000000, -0.0026446700000000, 0.0005890300000000 ] - [ -0.0007732000000000, -0.0022869700000000, 0.0006040000000000 ] - [ 0.0010085300000000, -0.0030572800000000, -0.0010855900000000 ] - [ 0.0011949300000000, -0.0024179900000000, -0.0010709300000000 ] - [ 0.0011712200000000, 0.0024049300000000, -0.0023489300000000 ] - [ 0.0013050200000000, 0.0029377900000000, -0.0014977400000000 ] - [ -0.0011212400000000, 0.0026927600000000, 0.0017170300000000 ] - [ -0.0011271100000000, 0.0026845100000000, 0.0015914800000000 ] - [ 0.0006556500000000, 0.0068624900000000, -0.0000877100000000 ] - [ 0.0001512700000000, 0.0061549200000000, -0.0008118000000000 ] - [ -0.0000509700000000, -0.0060402500000000, 0.0005299100000000 ] - [ -0.0000568700000000, -0.0062183100000000, 0.0005903200000000 ] - [ -0.0005565400000000, 0.0004898900000000, 0.0001265400000000 ] - [ -0.0010482000000000, 0.0006845200000000, 0.0004537600000000 ] - [ 0.0006200000000000, 0.0006043900000000, 0.0000934400000000 ] - [ 0.0005695200000000, -0.0001609900000000, -0.0001491700000000 ] - [ 0.0002483600000000, -0.0001754600000000, -0.0002566400000000 ] - [ 0.0004229100000000, -0.0002431000000000, -0.0000700400000000 ] - [ -0.0003558300000000, -0.0002986000000000, -0.0004691600000000 ] - [ -0.0004240700000000, -0.0001504900000000, -0.0002195300000000 ] - [ -0.0002174900000000, 0.0004133600000000, 0.0001561300000000 ] - [ -0.0004544100000000, 0.0000879200000000, -0.0000061400000000 ] - [ 0.0010596400000000, -0.0016643000000000, 0.0046535700000000 ] - [ 0.0004372200000000, 0.0000534500000000, 0.0001122700000000 ] - [ 0.0003565000000000, -0.0000900200000000, -0.0005421100000000 ] - [ 0.0005980000000000, 0.0000002700000000, -0.0000908000000000 ] - [ -0.0004673300000000, -0.0001178600000000, -0.0003479500000000 ] - [ -0.0004580200000000, -0.0001479900000000, -0.0001929500000000 ]- atom: 49 displacement: [ 0.0008421791854741, 0.0000000000000000, -0.0099644736047397 ] forces: - [ -0.0058923600000000, -0.0026253800000000, -0.0153030500000000 ] - [ 0.0038191400000000, 0.0027622400000000, -0.0057911400000000 ] - [ -0.0043094100000000, 0.0029245700000000, 0.0079035000000000 ] - [ -0.0037626800000000, 0.0024874600000000, 0.0053917900000000 ] - [ -0.0040979500000000, -0.0027293600000000, 0.0055612300000000 ] - [ -0.0026171300000000, -0.0039028900000000, 0.0044664100000000 ] - [ 0.0036003200000000, -0.0022216300000000, -0.0047020400000000 ] - [ 0.0035307300000000, -0.0021885600000000, -0.0045913900000000 ] - [ -0.0003389000000000, -0.0048453100000000, 0.0007079000000000 ] - [ -0.0000672100000000, -0.0037939500000000, 0.0016891200000000 ] - [ -0.0000879200000000, -0.0043804200000000, -0.0012642500000000 ] - [ 0.0010309100000000, -0.0039187400000000, -0.0039619400000000 ] - [ -0.0001032600000000, 0.0048903500000000, 0.0001641700000000 ] - [ -0.0000118500000000, 0.0046174500000000, -0.0001396100000000 ] - [ 0.0031598200000000, 0.0052343900000000, -0.0005293500000000 ] - [ 0.0000700700000000, 0.0050438700000000, -0.0000065200000000 ] - [ 0.0039966800000000, 0.0034663400000000, -0.0077034400000000 ] - [ 0.0038547900000000, 0.0032268200000000, -0.0063634400000000 ] - [ -0.0036873000000000, 0.0019470100000000, 0.0052018000000000 ] - [ -0.0036146400000000, 0.0027315900000000, 0.0058334600000000 ] - [ -0.0040088000000000, -0.0027891900000000, 0.0054709900000000 ] - [ -0.0036196400000000, -0.0017482900000000, 0.0057454700000000 ] - [ 0.0036585800000000, -0.0021873300000000, -0.0046549700000000 ] - [ 0.0036809400000000, -0.0022338200000000, -0.0049413900000000 ] - [ -0.0003783900000000, -0.0049941200000000, 0.0009995200000000 ] - [ -0.0001636200000000, -0.0044692600000000, 0.0006323800000000 ] - [ -0.0009002800000000, -0.0159466800000000, -0.0157397300000000 ] - [ 0.0001358200000000, -0.0044673300000000, -0.0009515400000000 ] - [ -0.0000289600000000, 0.0044782800000000, 0.0001053600000000 ] - [ 0.0001154600000000, 0.0048549100000000, -0.0000938400000000 ] - [ -0.0025348300000000, 0.0015671800000000, -0.0002394200000000 ] - [ -0.0000666100000000, 0.0047278000000000, -0.0002337300000000 ] - [ -0.0044308400000000, 0.0036775500000000, -0.0000387300000000 ] - [ -0.0056928500000000, 0.0032365200000000, 0.0010433900000000 ] - [ 0.0045893200000000, 0.0034487300000000, -0.0000782000000000 ] - [ 0.0048189100000000, 0.0030818400000000, -0.0001483900000000 ] - [ -0.0001780700000000, -0.0030373100000000, -0.0023649200000000 ] - [ 0.0043827700000000, -0.0034152600000000, 0.0004917900000000 ] - [ -0.0043482800000000, -0.0034212300000000, -0.0006198600000000 ] - [ -0.0043794700000000, -0.0032557700000000, -0.0003469100000000 ] - [ 0.0023449300000000, -0.0016325900000000, 0.0071444500000000 ] - [ -0.0025077700000000, -0.0005542400000000, 0.0056263100000000 ] - [ 0.0027587200000000, -0.0011724600000000, -0.0067168900000000 ] - [ 0.0025479900000000, -0.0004501400000000, -0.0053593700000000 ] - [ 0.0027826000000000, 0.0001395700000000, -0.0052263000000000 ] - [ 0.0002404400000000, 0.0026679500000000, -0.0085342500000000 ] - [ -0.0025167800000000, 0.0004193100000000, 0.0050502300000000 ] - [ -0.0026338000000000, 0.0002674600000000, 0.0047968800000000 ] - [ -0.0022417200000000, 0.0119852300000000, 0.0387864300000000 ] - [ -0.0010647500000000, -0.0027835700000000, 0.0016101200000000 ] - [ 0.0014997500000000, -0.0028340600000000, -0.0020641100000000 ] - [ 0.0010529600000000, -0.0027576800000000, -0.0014645900000000 ] - [ 0.0022751900000000, 0.0029735500000000, -0.0015210100000000 ] - [ 0.0006563400000000, 0.0023969100000000, -0.0007138600000000 ] - [ -0.0009342700000000, 0.0027356800000000, 0.0011040800000000 ] - [ -0.0008368400000000, 0.0024407600000000, 0.0010229100000000 ] - [ 0.0041043600000000, 0.0092670400000000, -0.0017618700000000 ] - [ 0.0000091600000000, 0.0059395700000000, 0.0002009400000000 ] - [ 0.0001759900000000, -0.0061784500000000, -0.0007217100000000 ] - [ -0.0000869300000000, -0.0057843200000000, -0.0007154000000000 ] - [ -0.0038164500000000, 0.0044039500000000, 0.0000707700000000 ] - [ -0.0046170600000000, 0.0034530600000000, 0.0000081500000000 ] - [ 0.0045243700000000, 0.0033422000000000, -0.0003964900000000 ] - [ 0.0046013600000000, 0.0032612100000000, 0.0001072500000000 ] - [ 0.0131982700000000, -0.0075960500000000, -0.0009911000000000 ] - [ 0.0046515000000000, -0.0033796300000000, 0.0006406900000000 ] - [ -0.0044169600000000, -0.0031238100000000, -0.0003322800000000 ] - [ -0.0045348900000000, -0.0034889800000000, -0.0003956600000000 ] - [ -0.0032023100000000, 0.0008549100000000, 0.0079620900000000 ] - [ -0.0026378500000000, -0.0006832000000000, 0.0056845300000000 ] - [ 0.0025741200000000, -0.0001623900000000, -0.0055567600000000 ] - [ 0.0025026500000000, -0.0006523900000000, -0.0054405800000000 ] - [ 0.0025120600000000, 0.0006077700000000, -0.0054912200000000 ] - [ 0.0027345300000000, -0.0001156900000000, -0.0053463500000000 ] - [ -0.0025383500000000, 0.0004494400000000, 0.0049968900000000 ] - [ -0.0025862300000000, 0.0003329600000000, 0.0050478600000000 ] - [ -0.0011813900000000, -0.0027247100000000, 0.0022101300000000 ] - [ -0.0013399400000000, -0.0030830300000000, 0.0021981400000000 ] - [ 0.0011084200000000, -0.0023164600000000, -0.0017109700000000 ] - [ 0.0009249100000000, -0.0029535200000000, -0.0017274200000000 ] - [ 0.0009410600000000, 0.0029644400000000, -0.0004348500000000 ] - [ 0.0008107700000000, 0.0024365800000000, -0.0012978600000000 ] - [ -0.0009965900000000, 0.0026783500000000, 0.0010824100000000 ] - [ -0.0009913000000000, 0.0026861700000000, 0.0012069300000000 ] - [ -0.0006568100000000, 0.0055246000000000, 0.0000815100000000 ] - [ -0.0001522300000000, 0.0062414200000000, 0.0008121100000000 ] - [ 0.0000509500000000, -0.0063535100000000, -0.0005291200000000 ] - [ 0.0000560000000000, -0.0061765600000000, -0.0005881200000000 ] - [ -0.0003266500000000, -0.0002017700000000, -0.0002451000000000 ] - [ 0.0001578900000000, -0.0003593500000000, -0.0005632800000000 ] - [ 0.0002641200000000, -0.0003161900000000, 0.0000271100000000 ] - [ 0.0003153600000000, 0.0004509100000000, 0.0002714100000000 ] - [ 0.0006360800000000, -0.0001113700000000, 0.0003746000000000 ] - [ 0.0004612900000000, -0.0000460300000000, 0.0001893400000000 ] - [ -0.0005297000000000, 0.0000129100000000, 0.0003510500000000 ] - [ -0.0004603600000000, -0.0001376900000000, 0.0000991900000000 ] - [ -0.0006713400000000, -0.0001276500000000, -0.0002729100000000 ] - [ -0.0004299000000000, 0.0001998800000000, -0.0001133300000000 ] - [ -0.0001034400000000, 0.0018552900000000, -0.0043130900000000 ] - [ 0.0004466400000000, 0.0002344400000000, 0.0000074500000000 ] - [ 0.0005271800000000, -0.0001984100000000, 0.0006627400000000 ] - [ 0.0002844300000000, -0.0002902000000000, 0.0002109900000000 ] - [ -0.0004170400000000, -0.0001700500000000, 0.0002270100000000 ] - [ -0.0004257400000000, -0.0001404000000000, 0.0000727200000000 ]- atom: 57 displacement: [ 0.0099990052862033, 0.0000000000000000, -0.0001410435623406 ] forces: - [ 0.0084354300000000, 0.0018608700000000, -0.0063263500000000 ] - [ 0.0037966600000000, 0.0024700200000000, -0.0053813600000000 ] - [ 0.0009313100000000, 0.0030266900000000, 0.0042864700000000 ] - [ -0.0037277500000000, 0.0024991400000000, 0.0053326300000000 ] - [ -0.0038411700000000, -0.0025077800000000, 0.0056901000000000 ] - [ -0.0033763000000000, -0.0029787100000000, 0.0052258800000000 ] - [ 0.0036836500000000, -0.0024607500000000, -0.0050287900000000 ] - [ 0.0041471800000000, -0.0019873300000000, -0.0054920400000000 ] - [ 0.0003504100000000, -0.0045577900000000, 0.0002084200000000 ] - [ 0.0000672800000000, -0.0043439600000000, -0.0009317500000000 ] - [ 0.0006138900000000, -0.0047518100000000, -0.0006744500000000 ] - [ 0.0003329600000000, -0.0049588000000000, -0.0018144600000000 ] - [ 0.0001198600000000, 0.0055463600000000, 0.0004330600000000 ] - [ 0.0001078300000000, 0.0044067100000000, -0.0003895300000000 ] - [ -0.0001382000000000, 0.0037605600000000, 0.0013261900000000 ] - [ -0.0001576200000000, 0.0049031500000000, 0.0004971600000000 ] - [ 0.0033381700000000, 0.0031966300000000, -0.0051474700000000 ] - [ 0.0037090000000000, 0.0024414300000000, -0.0055073800000000 ] - [ -0.0041835400000000, 0.0017738100000000, 0.0055654800000000 ] - [ -0.0038145200000000, 0.0025251200000000, 0.0052048100000000 ] - [ -0.0039486700000000, -0.0026481900000000, 0.0055502600000000 ] - [ -0.0037859700000000, -0.0024644400000000, 0.0054674900000000 ] - [ 0.0035755900000000, -0.0023200200000000, -0.0051646900000000 ] - [ 0.0037387000000000, -0.0025024100000000, -0.0052515700000000 ] - [ -0.0010249400000000, -0.0056435800000000, 0.0012204800000000 ] - [ -0.0001136100000000, -0.0046096000000000, 0.0004033800000000 ] - [ -0.0007567400000000, -0.0036673900000000, 0.0003371400000000 ] - [ 0.0001505200000000, -0.0046975300000000, -0.0004792000000000 ] - [ 0.0000309100000000, 0.0045268300000000, -0.0004205800000000 ] - [ 0.0001025100000000, 0.0046979500000000, -0.0004572800000000 ] - [ -0.0002342400000000, 0.0047826500000000, 0.0004658900000000 ] - [ -0.0001640500000000, 0.0046144200000000, 0.0004298100000000 ] - [ -0.0045214800000000, 0.0032549800000000, -0.0004550500000000 ] - [ -0.0049041800000000, 0.0033295700000000, 0.0001654500000000 ] - [ 0.0045261500000000, 0.0035190300000000, 0.0000382600000000 ] - [ 0.0041439600000000, 0.0034429400000000, 0.0006584200000000 ] - [ 0.0046530600000000, -0.0020598400000000, -0.0008069300000000 ] - [ 0.0042824200000000, -0.0032310000000000, 0.0002962000000000 ] - [ -0.0043955400000000, -0.0047249900000000, -0.0013078000000000 ] - [ -0.0047663600000000, -0.0035415700000000, -0.0001964000000000 ] - [ -0.0029470800000000, -0.0009856700000000, 0.0082193100000000 ] - [ -0.0026035500000000, -0.0004535700000000, 0.0053495100000000 ] - [ 0.0021468100000000, 0.0001061500000000, -0.0023697500000000 ] - [ 0.0024956400000000, -0.0004337100000000, -0.0052164700000000 ] - [ 0.0025894900000000, 0.0003584900000000, -0.0053384400000000 ] - [ 0.0023210100000000, 0.0012439200000000, -0.0061136800000000 ] - [ -0.0025100200000000, 0.0005278800000000, 0.0052297100000000 ] - [ -0.0027764500000000, -0.0003579600000000, 0.0044558500000000 ] - [ -0.0001737600000000, -0.0018513500000000, -0.0027017100000000 ] - [ -0.0010482900000000, -0.0027479200000000, 0.0013936400000000 ] - [ 0.0019424900000000, -0.0035096600000000, -0.0054690700000000 ] - [ 0.0010694900000000, -0.0026244500000000, -0.0014037800000000 ] - [ 0.0011785900000000, 0.0025500100000000, -0.0015756900000000 ] - [ 0.0009112000000000, 0.0025811500000000, -0.0013344100000000 ] - [ -0.0009396200000000, 0.0028214700000000, 0.0012225200000000 ] - [ -0.0012073200000000, 0.0027858500000000, 0.0014623800000000 ] - [ -0.0141389400000000, 0.0062522500000000, 0.0068846800000000 ] - [ -0.0000178700000000, 0.0061970300000000, 0.0000946400000000 ] - [ 0.0000493000000000, -0.0061966600000000, -0.0003374700000000 ] - [ -0.0001835700000000, -0.0061972100000000, -0.0001593600000000 ] - [ -0.0040448000000000, 0.0033687100000000, -0.0002692100000000 ] - [ -0.0045501000000000, 0.0033712300000000, -0.0002600300000000 ] - [ 0.0050031700000000, 0.0034037900000000, 0.0002245400000000 ] - [ 0.0044972400000000, 0.0034019500000000, 0.0002315400000000 ] - [ 0.0048624200000000, -0.0037111800000000, 0.0001447500000000 ] - [ 0.0045673700000000, -0.0033569600000000, 0.0002713500000000 ] - [ -0.0041856600000000, -0.0030616500000000, -0.0003469500000000 ] - [ -0.0044812700000000, -0.0034154600000000, -0.0002205900000000 ] - [ -0.0020681600000000, -0.0009327000000000, 0.0049815300000000 ] - [ -0.0025366400000000, -0.0004258400000000, 0.0053321100000000 ] - [ 0.0030299300000000, 0.0000416200000000, -0.0055827600000000 ] - [ 0.0025625200000000, -0.0004606300000000, -0.0052352100000000 ] - [ 0.0025710200000000, 0.0003900000000000, -0.0053292600000000 ] - [ 0.0025692300000000, 0.0004241400000000, -0.0053257100000000 ] - [ -0.0025281200000000, 0.0004967200000000, 0.0052370200000000 ] - [ -0.0025307800000000, 0.0004611400000000, 0.0052417600000000 ] - [ -0.0002198100000000, -0.0017578700000000, 0.0021263800000000 ] - [ -0.0009658700000000, -0.0026175400000000, 0.0015703200000000 ] - [ 0.0018936900000000, -0.0036157000000000, -0.0006652700000000 ] - [ 0.0011519700000000, -0.0027550400000000, -0.0012271700000000 ] - [ 0.0012292500000000, 0.0027068300000000, -0.0014492000000000 ] - [ 0.0010594000000000, 0.0026126700000000, -0.0014577300000000 ] - [ -0.0008884000000000, 0.0026649400000000, 0.0013487900000000 ] - [ -0.0010593600000000, 0.0027583900000000, 0.0013405400000000 ] - [ 0.0001035200000000, 0.0061980600000000, 0.0000894300000000 ] - [ 0.0001035400000000, 0.0061969000000000, 0.0000998100000000 ] - [ -0.0000032000000000, -0.0061972000000000, -0.0001306500000000 ] - [ 0.0000661700000000, -0.0061966300000000, -0.0002701200000000 ] - [ 0.0000852800000000, 0.0000438200000000, -0.0002066900000000 ] - [ -0.0004147000000000, -0.0000520000000000, -0.0001651600000000 ] - [ 0.0009680300000000, 0.0002290800000000, -0.0000808100000000 ] - [ 0.0004690000000000, 0.0003403800000000, -0.0000456200000000 ] - [ 0.0005164600000000, -0.0001665900000000, 0.0003106300000000 ] - [ 0.0004402700000000, -0.0001254900000000, 0.0000966300000000 ] - [ -0.0003672500000000, -0.0001214200000000, 0.0001915500000000 ] - [ -0.0004435400000000, -0.0001622000000000, -0.0000235200000000 ] - [ -0.0002432400000000, -0.0000035500000000, -0.0004126300000000 ] - [ -0.0004462300000000, 0.0001322700000000, -0.0000946500000000 ] - [ 0.0007360900000000, 0.0003258600000000, -0.0002726800000000 ] - [ 0.0004375800000000, 0.0001560800000000, 0.0000248900000000 ] - [ 0.0004529900000000, -0.0001255700000000, 0.0001758900000000 ] - [ 0.0003877600000000, -0.0001943700000000, 0.0001172900000000 ] - [ -0.0004306800000000, -0.0001626900000000, 0.0000558300000000 ] - [ -0.0004962300000000, -0.0000937100000000, -0.0000032400000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0054337100000000, 0.0181712600000000, -0.0166252300000000 ] - [ 0.0039239800000000, 0.0021097200000000, -0.0053416700000000 ] - [ -0.0054337100000000, 0.0181712600000000, 0.0166252300000000 ] - [ -0.0039239800000000, 0.0021097200000000, 0.0053416700000000 ] - [ -0.0037702600000000, -0.0023283200000000, 0.0049912500000000 ] - [ -0.0041869000000000, -0.0026276600000000, 0.0054525700000000 ] - [ 0.0037702600000000, -0.0023283200000000, -0.0049912500000000 ] - [ 0.0041869000000000, -0.0026276600000000, -0.0054525700000000 ] - [ -0.0004476400000000, -0.0051191300000000, 0.0010829100000000 ] - [ 0.0005437500000000, -0.0053594000000000, -0.0020451400000000 ] - [ 0.0004476400000000, -0.0051191300000000, -0.0010829100000000 ] - [ -0.0005437500000000, -0.0053594000000000, 0.0020451400000000 ] - [ -0.0002715100000000, 0.0049867300000000, -0.0010667800000000 ] - [ -0.0001629400000000, 0.0043762700000000, -0.0001159000000000 ] - [ 0.0002715100000000, 0.0049867300000000, 0.0010667800000000 ] - [ 0.0001629400000000, 0.0043762700000000, 0.0001159000000000 ] - [ 0.0036554800000000, 0.0024173200000000, -0.0052564100000000 ] - [ 0.0041280100000000, 0.0025193000000000, -0.0053451000000000 ] - [ -0.0036554800000000, 0.0024173200000000, 0.0052564100000000 ] - [ -0.0041280100000000, 0.0025193000000000, 0.0053451000000000 ] - [ -0.0038035700000000, -0.0022731200000000, 0.0054509300000000 ] - [ -0.0036681800000000, -0.0026090500000000, 0.0052727900000000 ] - [ 0.0038035700000000, -0.0022731200000000, -0.0054509300000000 ] - [ 0.0036681800000000, -0.0026090500000000, -0.0052727900000000 ] - [ 0.0003089200000000, -0.0032036400000000, 0.0004660200000000 ] - [ -0.0004001400000000, -0.0050860300000000, 0.0005549100000000 ] - [ -0.0003089200000000, -0.0032036400000000, -0.0004660200000000 ] - [ 0.0004001400000000, -0.0050860300000000, -0.0005549100000000 ] - [ 0.0003813600000000, 0.0051591200000000, -0.0001705700000000 ] - [ -0.0002778400000000, 0.0041131400000000, -0.0003888700000000 ] - [ -0.0003813600000000, 0.0051591200000000, 0.0001705700000000 ] - [ 0.0002778400000000, 0.0041131400000000, 0.0003888700000000 ] - [ -0.0046236900000000, 0.0032326600000000, 0.0001633100000000 ] - [ -0.0041109600000000, 0.0036619300000000, -0.0005630800000000 ] - [ 0.0046236900000000, 0.0032326600000000, -0.0001633100000000 ] - [ 0.0041109600000000, 0.0036619300000000, 0.0005630800000000 ] - [ 0.0042283800000000, -0.0042879600000000, 0.0007407300000000 ] - [ 0.0042921100000000, -0.0031271200000000, 0.0004298800000000 ] - [ -0.0042283800000000, -0.0042879600000000, -0.0007407300000000 ] - [ -0.0042921100000000, -0.0031271200000000, -0.0004298800000000 ] - [ -0.0033708600000000, 0.0025608600000000, -0.0020776700000000 ] - [ -0.0025864200000000, -0.0000109600000000, 0.0056057100000000 ] - [ 0.0033708600000000, 0.0025608600000000, 0.0020776700000000 ] - [ 0.0025864200000000, -0.0000109600000000, -0.0056057100000000 ] - [ 0.0025374700000000, 0.0004316000000000, -0.0051413400000000 ] - [ 0.0023843800000000, 0.0004448000000000, -0.0053176500000000 ] - [ -0.0025374700000000, 0.0004316000000000, 0.0051413400000000 ] - [ -0.0023843800000000, 0.0004448000000000, 0.0053176500000000 ] - [ 0.0002436800000000, -0.0026798700000000, -0.0015959000000000 ] - [ -0.0012300300000000, -0.0023419200000000, 0.0016419100000000 ] - [ -0.0002436800000000, -0.0026798700000000, 0.0015959000000000 ] - [ 0.0012300300000000, -0.0023419200000000, -0.0016419100000000 ] - [ 0.0011951100000000, 0.0025113500000000, -0.0014064800000000 ] - [ 0.0012678800000000, 0.0035151800000000, -0.0017971900000000 ] - [ -0.0011951100000000, 0.0025113500000000, 0.0014064800000000 ] - [ -0.0012678800000000, 0.0035151800000000, 0.0017971900000000 ] - [ 0.0000000000000000, -0.0350290100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0063605400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0062026700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0061060600000000, 0.0000000000000000 ] - [ -0.0044076700000000, 0.0029647600000000, -0.0003495500000000 ] - [ -0.0046207600000000, 0.0036013100000000, -0.0001494800000000 ] - [ 0.0044076700000000, 0.0029647600000000, 0.0003495500000000 ] - [ 0.0046207600000000, 0.0036013100000000, 0.0001494800000000 ] - [ 0.0049030700000000, -0.0036764000000000, 0.0004735100000000 ] - [ 0.0043614800000000, -0.0032336900000000, 0.0002579100000000 ] - [ -0.0049030700000000, -0.0036764000000000, -0.0004735100000000 ] - [ -0.0043614800000000, -0.0032336900000000, -0.0002579100000000 ] - [ -0.0027499900000000, -0.0006877900000000, 0.0056719600000000 ] - [ -0.0026471000000000, -0.0002923300000000, 0.0052776800000000 ] - [ 0.0027499900000000, -0.0006877900000000, -0.0056719600000000 ] - [ 0.0026471000000000, -0.0002923300000000, -0.0052776800000000 ] - [ 0.0026631800000000, 0.0002037100000000, -0.0051164000000000 ] - [ 0.0024223300000000, 0.0006542200000000, -0.0052845600000000 ] - [ -0.0026631800000000, 0.0002037100000000, 0.0051164000000000 ] - [ -0.0024223300000000, 0.0006542200000000, 0.0052845600000000 ] - [ -0.0002519900000000, -0.0019265100000000, 0.0021367100000000 ] - [ -0.0015425000000000, -0.0021629900000000, 0.0013125900000000 ] - [ 0.0002519900000000, -0.0019265100000000, -0.0021367100000000 ] - [ 0.0015425000000000, -0.0021629900000000, -0.0013125900000000 ] - [ 0.0011016000000000, 0.0024198500000000, -0.0014172400000000 ] - [ 0.0009018500000000, 0.0028430400000000, -0.0012553500000000 ] - [ -0.0011016000000000, 0.0024198500000000, 0.0014172400000000 ] - [ -0.0009018500000000, 0.0028430400000000, 0.0012553500000000 ] - [ 0.0000000000000000, 0.0061910700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0061926400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0060771100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0063404700000000, 0.0000000000000000 ] - [ -0.0004524000000000, 0.0003532700000000, -0.0001888900000000 ] - [ -0.0005493500000000, -0.0000555600000000, -0.0000200700000000 ] - [ 0.0004524000000000, 0.0003532700000000, 0.0001888900000000 ] - [ 0.0005493500000000, -0.0000555600000000, 0.0000200700000000 ] - [ 0.0004368800000000, -0.0000494400000000, 0.0000571000000000 ] - [ 0.0004358700000000, -0.0002372900000000, 0.0000350800000000 ] - [ -0.0004368800000000, -0.0000494400000000, -0.0000571000000000 ] - [ -0.0004358700000000, -0.0002372900000000, -0.0000350800000000 ] - [ -0.0008870800000000, 0.0010134900000000, -0.0002136500000000 ] - [ -0.0004817400000000, -0.0000746900000000, -0.0001046700000000 ] - [ 0.0008870800000000, 0.0010134900000000, 0.0002136500000000 ] - [ 0.0004817400000000, -0.0000746900000000, 0.0001046700000000 ] - [ 0.0004493300000000, -0.0001264000000000, 0.0000550500000000 ] - [ 0.0003734600000000, -0.0001821000000000, 0.0000047200000000 ] - [ -0.0004493300000000, -0.0001264000000000, -0.0000550500000000 ] - [ -0.0003734600000000, -0.0001821000000000, -0.0000047200000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0021493900000000, -0.0131775800000000, 0.0056004700000000 ] - [ 0.0035993600000000, 0.0028608200000000, -0.0053726100000000 ] - [ -0.0021493900000000, -0.0131775800000000, -0.0056004700000000 ] - [ -0.0035993600000000, 0.0028608200000000, 0.0053726100000000 ] - [ -0.0037551900000000, -0.0026447200000000, 0.0057285600000000 ] - [ -0.0033458900000000, -0.0023327900000000, 0.0052705900000000 ] - [ 0.0037551900000000, -0.0026447200000000, -0.0057285600000000 ] - [ 0.0033458900000000, -0.0023327900000000, -0.0052705900000000 ] - [ 0.0001882000000000, -0.0041870700000000, -0.0002066800000000 ] - [ -0.0007843000000000, -0.0039318500000000, 0.0028964100000000 ] - [ -0.0001882000000000, -0.0041870700000000, 0.0002066800000000 ] - [ 0.0007843000000000, -0.0039318500000000, -0.0028964100000000 ] - [ 0.0005164800000000, 0.0043338900000000, 0.0001717200000000 ] - [ 0.0004276500000000, 0.0049315000000000, -0.0007730800000000 ] - [ -0.0005164800000000, 0.0043338900000000, -0.0001717200000000 ] - [ -0.0004276500000000, 0.0049315000000000, 0.0007730800000000 ] - [ 0.0038680100000000, 0.0025483800000000, -0.0054604900000000 ] - [ 0.0033986700000000, 0.0024493100000000, -0.0053703900000000 ] - [ -0.0038680100000000, 0.0025483800000000, 0.0054604900000000 ] - [ -0.0033986700000000, 0.0024493100000000, 0.0053703900000000 ] - [ -0.0037185800000000, -0.0026929900000000, 0.0052655800000000 ] - [ -0.0038560000000000, -0.0023579200000000, 0.0054478100000000 ] - [ 0.0037185800000000, -0.0026929900000000, -0.0052655800000000 ] - [ 0.0038560000000000, -0.0023579200000000, -0.0054478100000000 ] - [ -0.0005830200000000, -0.0061140500000000, 0.0004150400000000 ] - [ 0.0001379400000000, -0.0042192300000000, 0.0003260600000000 ] - [ 0.0005830200000000, -0.0061140500000000, -0.0004150400000000 ] - [ -0.0001379400000000, -0.0042192300000000, -0.0003260600000000 ] - [ -0.0001140400000000, 0.0041455200000000, -0.0007185500000000 ] - [ 0.0005440100000000, 0.0051991800000000, -0.0005029300000000 ] - [ 0.0001140400000000, 0.0041455200000000, 0.0007185500000000 ] - [ -0.0005440100000000, 0.0051991800000000, 0.0005029300000000 ] - [ -0.0044239600000000, 0.0035465600000000, -0.0006587400000000 ] - [ -0.0049335200000000, 0.0031056700000000, 0.0000664300000000 ] - [ 0.0044239600000000, 0.0035465600000000, 0.0006587400000000 ] - [ 0.0049335200000000, 0.0031056700000000, -0.0000664300000000 ] - [ 0.0048136700000000, -0.0025322700000000, -0.0002139300000000 ] - [ 0.0047589900000000, -0.0036451400000000, 0.0000614500000000 ] - [ -0.0048136700000000, -0.0025322700000000, 0.0002139300000000 ] - [ -0.0047589900000000, -0.0036451400000000, -0.0000614500000000 ] - [ -0.0017598900000000, -0.0033699000000000, 0.0125667100000000 ] - [ -0.0025119800000000, -0.0008785000000000, 0.0049574400000000 ] - [ 0.0017598900000000, -0.0033699000000000, -0.0125667100000000 ] - [ 0.0025119800000000, -0.0008785000000000, -0.0049574400000000 ] - [ 0.0025613700000000, 0.0004560200000000, -0.0054287500000000 ] - [ 0.0027112000000000, 0.0004279700000000, -0.0052459800000000 ] - [ -0.0025613700000000, 0.0004560200000000, 0.0054287500000000 ] - [ -0.0027112000000000, 0.0004279700000000, 0.0052459800000000 ] - [ -0.0023565000000000, -0.0026919200000000, 0.0043709900000000 ] - [ -0.0008872100000000, -0.0030324700000000, 0.0011525000000000 ] - [ 0.0023565000000000, -0.0026919200000000, -0.0043709900000000 ] - [ 0.0008872100000000, -0.0030324700000000, -0.0011525000000000 ] - [ 0.0009233800000000, 0.0028623700000000, -0.0013919700000000 ] - [ 0.0008561900000000, 0.0018579500000000, -0.0010069000000000 ] - [ -0.0009233800000000, 0.0028623700000000, 0.0013919700000000 ] - [ -0.0008561900000000, 0.0018579500000000, 0.0010069000000000 ] - [ 0.0000000000000000, 0.0473591100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0060324400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0061887000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0062909800000000, 0.0000000000000000 ] - [ -0.0046399800000000, 0.0038059100000000, -0.0001444900000000 ] - [ -0.0044268700000000, 0.0031701100000000, -0.0003437200000000 ] - [ 0.0046399800000000, 0.0038059100000000, 0.0001444900000000 ] - [ 0.0044268700000000, 0.0031701100000000, 0.0003437200000000 ] - [ 0.0041458300000000, -0.0030908700000000, 0.0000161200000000 ] - [ 0.0046883600000000, -0.0035393600000000, 0.0002338000000000 ] - [ -0.0041458300000000, -0.0030908700000000, -0.0000161200000000 ] - [ -0.0046883600000000, -0.0035393600000000, -0.0002338000000000 ] - [ -0.0023476600000000, -0.0001947300000000, 0.0048921800000000 ] - [ -0.0024522200000000, -0.0005943500000000, 0.0052900600000000 ] - [ 0.0023476600000000, -0.0001947300000000, -0.0048921800000000 ] - [ 0.0024522200000000, -0.0005943500000000, -0.0052900600000000 ] - [ 0.0024357400000000, 0.0006839000000000, -0.0054518800000000 ] - [ 0.0026765700000000, 0.0002314400000000, -0.0052843300000000 ] - [ -0.0024357400000000, 0.0006839000000000, 0.0054518800000000 ] - [ -0.0026765700000000, 0.0002314400000000, 0.0052843300000000 ] - [ -0.0018717700000000, -0.0034492800000000, 0.0006562700000000 ] - [ -0.0005807200000000, -0.0032047400000000, 0.0014799400000000 ] - [ 0.0018717700000000, -0.0034492800000000, -0.0006562700000000 ] - [ 0.0005807200000000, -0.0032047400000000, -0.0014799400000000 ] - [ 0.0010145700000000, 0.0029517000000000, -0.0013819300000000 ] - [ 0.0012164300000000, 0.0025292600000000, -0.0015424200000000 ] - [ -0.0010145700000000, 0.0029517000000000, 0.0013819300000000 ] - [ -0.0012164300000000, 0.0025292600000000, 0.0015424200000000 ] - [ 0.0000000000000000, 0.0062002700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0062019300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0063163400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0060521000000000, 0.0000000000000000 ] - [ -0.0004026300000000, -0.0001083100000000, 0.0000572600000000 ] - [ -0.0003361900000000, 0.0003442200000000, -0.0000979000000000 ] - [ 0.0004026300000000, -0.0001083100000000, -0.0000572600000000 ] - [ 0.0003361900000000, 0.0003442200000000, 0.0000979000000000 ] - [ 0.0004450200000000, -0.0002389800000000, 0.0000600700000000 ] - [ 0.0004482200000000, -0.0000502700000000, 0.0000846000000000 ] - [ -0.0004450200000000, -0.0002389800000000, -0.0000600700000000 ] - [ -0.0004482200000000, -0.0000502700000000, -0.0000846000000000 ] - [ 0.0000000600000000, -0.0007314900000000, 0.0000926800000000 ] - [ -0.0004023100000000, 0.0003636700000000, -0.0000143500000000 ] - [ -0.0000000600000000, -0.0007314900000000, -0.0000926800000000 ] - [ 0.0004023100000000, 0.0003636700000000, 0.0000143500000000 ] - [ 0.0004350400000000, -0.0001622900000000, 0.0000642900000000 ] - [ 0.0005118700000000, -0.0001050800000000, 0.0001147600000000 ] - [ -0.0004350400000000, -0.0001622900000000, -0.0000642900000000 ] - [ -0.0005118700000000, -0.0001050800000000, -0.0001147600000000 ]- atom: 57 displacement: [ -0.0008421791854741, 0.0000000000000000, 0.0099644736047397 ] forces: - [ 0.0041737400000000, 0.0008892100000000, 0.0197168900000000 ] - [ 0.0036553100000000, 0.0021203800000000, -0.0043671700000000 ] - [ -0.0035336700000000, 0.0047930100000000, 0.0321180400000000 ] - [ -0.0038716300000000, 0.0028439200000000, 0.0063468200000000 ] - [ -0.0033817900000000, -0.0022836200000000, 0.0031983800000000 ] - [ -0.0038544300000000, -0.0003286500000000, 0.0039558400000000 ] - [ 0.0041420300000000, -0.0026791700000000, -0.0075229600000000 ] - [ 0.0036661900000000, -0.0046430800000000, -0.0067653200000000 ] - [ -0.0002824100000000, -0.0038952700000000, 0.0004543200000000 ] - [ -0.0021887700000000, -0.0088522600000000, 0.0005602200000000 ] - [ -0.0000075900000000, -0.0054169200000000, -0.0004391400000000 ] - [ -0.0019216500000000, -0.0004580700000000, -0.0003267900000000 ] - [ 0.0031792000000000, 0.0021774900000000, -0.0015019700000000 ] - [ 0.0007252600000000, 0.0055558300000000, -0.0012120400000000 ] - [ 0.0029045400000000, 0.0071139900000000, -0.0006056100000000 ] - [ 0.0004603000000000, 0.0037585600000000, -0.0003263800000000 ] - [ 0.0035024200000000, 0.0012972800000000, -0.0035274400000000 ] - [ 0.0028976300000000, 0.0021099200000000, -0.0040503100000000 ] - [ -0.0040176200000000, 0.0036638900000000, 0.0071896900000000 ] - [ -0.0046260800000000, 0.0028533700000000, 0.0066641800000000 ] - [ -0.0031489300000000, -0.0013579900000000, 0.0038618000000000 ] - [ -0.0034744200000000, -0.0020723900000000, 0.0045110800000000 ] - [ 0.0043763100000000, -0.0036102200000000, -0.0068529000000000 ] - [ 0.0040503200000000, -0.0028945200000000, -0.0062074100000000 ] - [ 0.0022855800000000, -0.0024027500000000, -0.0012244900000000 ] - [ -0.0001094000000000, -0.0048323000000000, 0.0006560200000000 ] - [ 0.0025352800000000, -0.0068908400000000, -0.0021067800000000 ] - [ 0.0001568900000000, -0.0044786200000000, -0.0002284700000000 ] - [ -0.0000069800000000, 0.0050714600000000, -0.0014948100000000 ] - [ -0.0003257700000000, 0.0040238000000000, -0.0007260900000000 ] - [ -0.0002664100000000, 0.0042463800000000, -0.0006090700000000 ] - [ -0.0005906300000000, 0.0052854200000000, 0.0001632900000000 ] - [ -0.0046390900000000, 0.0040772000000000, 0.0008244000000000 ] - [ -0.0048542800000000, 0.0020737000000000, -0.0000077100000000 ] - [ 0.0044108500000000, 0.0026933900000000, 0.0013207400000000 ] - [ 0.0041955400000000, 0.0047000400000000, 0.0004846800000000 ] - [ 0.0032963100000000, -0.0112063500000000, 0.0066952600000000 ] - [ 0.0044748400000000, -0.0027450100000000, 0.0002579000000000 ] - [ -0.0057611900000000, 0.0044759700000000, 0.0062670500000000 ] - [ -0.0045682400000000, -0.0040269900000000, -0.0002355500000000 ] - [ -0.0012267800000000, -0.0044596800000000, 0.0064338500000000 ] - [ -0.0024919100000000, -0.0003402400000000, 0.0049050600000000 ] - [ 0.0038861900000000, 0.0035990100000000, -0.0041346700000000 ] - [ 0.0026072300000000, -0.0005412800000000, -0.0056682700000000 ] - [ 0.0023802900000000, 0.0007589700000000, -0.0047626600000000 ] - [ 0.0023829400000000, -0.0017326100000000, -0.0033275900000000 ] - [ -0.0027196000000000, 0.0001247500000000, 0.0058049600000000 ] - [ -0.0027145400000000, 0.0026318000000000, 0.0072545400000000 ] - [ -0.0071001500000000, -0.0055384500000000, 0.0029951700000000 ] - [ -0.0009812200000000, -0.0026669000000000, 0.0012065900000000 ] - [ -0.0050242100000000, 0.0001951300000000, 0.0002111300000000 ] - [ 0.0011390600000000, -0.0027024400000000, -0.0015935100000000 ] - [ 0.0007668700000000, 0.0030636500000000, -0.0006849300000000 ] - [ 0.0010066500000000, 0.0016430400000000, -0.0006926000000000 ] - [ -0.0013514900000000, 0.0023057700000000, 0.0021122800000000 ] - [ -0.0011099600000000, 0.0037268300000000, 0.0021022900000000 ] - [ 0.0069888900000000, 0.0053928200000000, -0.0757683300000000 ] - [ 0.0000762400000000, 0.0061976100000000, -0.0014024400000000 ] - [ -0.0003109200000000, -0.0061971900000000, 0.0021214000000000 ] - [ -0.0001073200000000, -0.0061972000000000, 0.0026016200000000 ] - [ -0.0051597500000000, 0.0031545400000000, 0.0003437500000000 ] - [ -0.0044988400000000, 0.0031799600000000, -0.0001044500000000 ] - [ 0.0038827400000000, 0.0036139600000000, 0.0008342700000000 ] - [ 0.0045493400000000, 0.0035937900000000, 0.0003863900000000 ] - [ 0.0042030600000000, -0.0023902600000000, 0.0003655500000000 ] - [ 0.0046122400000000, -0.0033427400000000, 0.0001139200000000 ] - [ -0.0048461500000000, -0.0043875600000000, -0.0001302600000000 ] - [ -0.0044362800000000, -0.0034262900000000, -0.0003775100000000 ] - [ -0.0031119800000000, -0.0001322200000000, 0.0052329100000000 ] - [ -0.0023514300000000, -0.0006487300000000, 0.0048963600000000 ] - [ 0.0019851000000000, -0.0007539700000000, -0.0053425300000000 ] - [ 0.0027481200000000, -0.0002361400000000, -0.0056712500000000 ] - [ 0.0026295900000000, 0.0003873400000000, -0.0046242400000000 ] - [ 0.0026170800000000, 0.0003585000000000, -0.0049504600000000 ] - [ -0.0024697700000000, 0.0004975300000000, 0.0059418000000000 ] - [ -0.0024818400000000, 0.0005277800000000, 0.0056176500000000 ] - [ 0.0001717100000000, -0.0015755300000000, 0.0013703500000000 ] - [ 0.0000540700000000, -0.0039714100000000, 0.0006679000000000 ] - [ 0.0022929300000000, -0.0037909300000000, -0.0014421600000000 ] - [ 0.0021752200000000, -0.0013924600000000, -0.0021291800000000 ] - [ 0.0004265800000000, 0.0026538900000000, -0.0008582800000000 ] - [ 0.0007482100000000, 0.0030704800000000, -0.0008913400000000 ] - [ -0.0016926400000000, 0.0027189700000000, 0.0019399900000000 ] - [ -0.0013699700000000, 0.0022994800000000, 0.0019066600000000 ] - [ 0.0000596600000000, 0.0061959800000000, -0.0021658100000000 ] - [ 0.0000497900000000, 0.0061974600000000, -0.0021662100000000 ] - [ -0.0001123700000000, -0.0061970100000000, 0.0012427900000000 ] - [ -0.0002469700000000, -0.0061967500000000, 0.0019966200000000 ] - [ -0.0004413400000000, -0.0003161100000000, 0.0011520100000000 ] - [ -0.0003076100000000, 0.0004507600000000, 0.0011305100000000 ] - [ 0.0004253200000000, 0.0005767100000000, 0.0012891000000000 ] - [ 0.0005766200000000, -0.0001641200000000, 0.0012501700000000 ] - [ 0.0001520500000000, -0.0000816500000000, -0.0012787300000000 ] - [ 0.0004235300000000, -0.0002036300000000, -0.0003726400000000 ] - [ -0.0007337400000000, -0.0002068300000000, -0.0013974300000000 ] - [ -0.0004609100000000, -0.0000839300000000, -0.0004922000000000 ] - [ -0.0004190300000000, 0.0000174100000000, 0.0016553500000000 ] - [ -0.0004536400000000, 0.0002655900000000, 0.0003824800000000 ] - [ 0.0004817500000000, 0.0002816300000000, 0.0017850300000000 ] - [ 0.0004312400000000, 0.0000206000000000, 0.0005023900000000 ] - [ 0.0004033800000000, -0.0002081200000000, -0.0005567100000000 ] - [ 0.0005531100000000, -0.0000475300000000, -0.0004387800000000 ] - [ -0.0004808300000000, -0.0000798300000000, -0.0006766500000000 ] - [ -0.0003312000000000, -0.0002411800000000, -0.0005592000000000 ]- atom: 89 displacement: [ 0.0099990052862033, 0.0000000000000000, -0.0001410435623406 ] forces: - [ 0.0033434400000000, 0.0017992900000000, -0.0044121900000000 ] - [ 0.0026454500000000, 0.0036566500000000, -0.0049474100000000 ] - [ -0.0035403800000000, 0.0021949900000000, 0.0042544500000000 ] - [ -0.0033322900000000, 0.0025477600000000, 0.0050784400000000 ] - [ -0.0037688400000000, -0.0027486700000000, 0.0060726800000000 ] - [ -0.0037587300000000, -0.0024241400000000, 0.0054143200000000 ] - [ 0.0037265000000000, -0.0023981600000000, -0.0053899400000000 ] - [ 0.0037608400000000, -0.0025002800000000, -0.0053614200000000 ] - [ -0.0008603600000000, -0.0056565800000000, 0.0003543500000000 ] - [ -0.0001771400000000, -0.0047568800000000, 0.0003430700000000 ] - [ 0.0011534400000000, -0.0055927800000000, 0.0008961400000000 ] - [ 0.0002043900000000, -0.0047284600000000, -0.0003352400000000 ] - [ 0.0003014000000000, 0.0047004900000000, -0.0005211800000000 ] - [ 0.0002363700000000, 0.0048041700000000, -0.0004753800000000 ] - [ -0.0004081700000000, 0.0048410700000000, 0.0005054700000000 ] - [ -0.0008916000000000, 0.0052176000000000, 0.0004149100000000 ] - [ 0.0080660900000000, 0.0029904600000000, -0.0085576900000000 ] - [ 0.0038151800000000, 0.0025370000000000, -0.0053355900000000 ] - [ -0.0032591900000000, 0.0033236800000000, 0.0078573800000000 ] - [ -0.0038065400000000, 0.0025231200000000, 0.0053763400000000 ] - [ -0.0036617300000000, -0.0023931900000000, 0.0052135700000000 ] - [ -0.0038222400000000, -0.0025599600000000, 0.0053225500000000 ] - [ 0.0038263100000000, -0.0024440700000000, -0.0054304000000000 ] - [ 0.0037666900000000, -0.0025006800000000, -0.0052952200000000 ] - [ 0.0000594200000000, -0.0042952600000000, 0.0005354600000000 ] - [ -0.0000065000000000, -0.0046100800000000, 0.0003788000000000 ] - [ -0.0002107500000000, -0.0034346200000000, -0.0018101200000000 ] - [ 0.0001037800000000, -0.0045784100000000, -0.0004123600000000 ] - [ 0.0000889100000000, 0.0047971900000000, -0.0000332400000000 ] - [ 0.0000639100000000, 0.0045823700000000, -0.0004419300000000 ] - [ 0.0003645900000000, 0.0044955700000000, 0.0003008600000000 ] - [ -0.0000206400000000, 0.0046445900000000, 0.0004447700000000 ] - [ -0.0035162500000000, 0.0029769400000000, 0.0015282000000000 ] - [ -0.0045062900000000, 0.0032583800000000, -0.0003205900000000 ] - [ 0.0045330200000000, 0.0033619400000000, 0.0004143000000000 ] - [ 0.0044949600000000, 0.0033584300000000, 0.0002879500000000 ] - [ 0.0045987800000000, -0.0032843100000000, 0.0001484700000000 ] - [ 0.0046670300000000, -0.0034713700000000, 0.0001707000000000 ] - [ -0.0045665700000000, -0.0032299100000000, -0.0001156800000000 ] - [ -0.0043073900000000, -0.0032065100000000, -0.0002296500000000 ] - [ -0.0025530700000000, -0.0003194600000000, 0.0051247700000000 ] - [ -0.0010334000000000, -0.0002801100000000, 0.0044305500000000 ] - [ 0.0025824100000000, -0.0003458800000000, -0.0050727300000000 ] - [ 0.0027591500000000, 0.0007377400000000, -0.0063598900000000 ] - [ 0.0026704600000000, 0.0003759200000000, -0.0053873100000000 ] - [ 0.0026005200000000, 0.0004157000000000, -0.0053253200000000 ] - [ -0.0025696500000000, 0.0004341200000000, 0.0053004400000000 ] - [ -0.0025661200000000, 0.0004828500000000, 0.0053333500000000 ] - [ -0.0006510500000000, -0.0027949500000000, 0.0013156300000000 ] - [ -0.0002187600000000, -0.0037676100000000, 0.0008555000000000 ] - [ 0.0007903200000000, -0.0027427700000000, -0.0012428800000000 ] - [ 0.0008079000000000, -0.0026414700000000, -0.0012895500000000 ] - [ 0.0009002900000000, 0.0029983800000000, -0.0016025500000000 ] - [ 0.0010297800000000, 0.0027258500000000, -0.0014187100000000 ] - [ -0.0009873400000000, 0.0028309600000000, 0.0014983700000000 ] - [ -0.0010534400000000, 0.0027477400000000, 0.0014205300000000 ] - [ 0.0005236000000000, 0.0061855800000000, 0.0000237900000000 ] - [ 0.0000300400000000, 0.0060898800000000, 0.0001195500000000 ] - [ 0.0000671200000000, -0.0062008500000000, -0.0002672600000000 ] - [ -0.0000022200000000, -0.0062028600000000, -0.0000119700000000 ] - [ -0.0048618400000000, 0.0031272600000000, 0.0000069600000000 ] - [ -0.0045141500000000, 0.0034713600000000, -0.0001734600000000 ] - [ 0.0045098500000000, 0.0033555600000000, 0.0002375300000000 ] - [ 0.0045356900000000, 0.0034286100000000, 0.0001744100000000 ] - [ 0.0042723300000000, -0.0036837700000000, 0.0006520100000000 ] - [ 0.0044812600000000, -0.0033133800000000, 0.0002744600000000 ] - [ -0.0045389600000000, -0.0036845200000000, -0.0004941500000000 ] - [ -0.0045489500000000, -0.0033936500000000, -0.0002327800000000 ] - [ 0.0016454400000000, 0.0035969000000000, 0.0046485200000000 ] - [ -0.0025242200000000, -0.0004478100000000, 0.0052808500000000 ] - [ 0.0023950500000000, -0.0005777900000000, -0.0055257200000000 ] - [ 0.0025319500000000, -0.0004338400000000, -0.0052761300000000 ] - [ 0.0024808800000000, 0.0003965100000000, -0.0051928800000000 ] - [ 0.0025424900000000, 0.0004536800000000, -0.0052721000000000 ] - [ -0.0026075300000000, 0.0002837800000000, 0.0050888100000000 ] - [ -0.0025248100000000, 0.0004661100000000, 0.0052702800000000 ] - [ -0.0026524200000000, -0.0031242200000000, 0.0014928900000000 ] - [ -0.0011185400000000, -0.0026679200000000, 0.0013812800000000 ] - [ 0.0018849300000000, -0.0021698900000000, -0.0008113000000000 ] - [ 0.0011227400000000, -0.0026396700000000, -0.0013998800000000 ] - [ 0.0010585500000000, 0.0023607500000000, -0.0012384700000000 ] - [ 0.0011548500000000, 0.0025816600000000, -0.0014678000000000 ] - [ -0.0011238700000000, 0.0025809600000000, 0.0013795400000000 ] - [ -0.0010443600000000, 0.0026707700000000, 0.0013792400000000 ] - [ -0.0000038900000000, 0.0061578100000000, -0.0000177800000000 ] - [ 0.0002982100000000, 0.0057430700000000, 0.0000389700000000 ] - [ 0.0000092700000000, -0.0061897700000000, -0.0000290400000000 ] - [ -0.0000534700000000, -0.0062655400000000, 0.0001141500000000 ] - [ -0.0150233300000000, -0.0045626900000000, 0.0013721700000000 ] - [ -0.0004826700000000, 0.0001770000000000, -0.0000379300000000 ] - [ 0.0034381500000000, 0.0002127700000000, -0.0013781300000000 ] - [ 0.0004776700000000, 0.0001563000000000, 0.0000460800000000 ] - [ 0.0004858300000000, -0.0001438100000000, 0.0000722900000000 ] - [ 0.0004653600000000, -0.0001334800000000, 0.0001000500000000 ] - [ -0.0004978000000000, -0.0001381100000000, -0.0000916100000000 ] - [ -0.0004558900000000, -0.0001357700000000, -0.0000389100000000 ] - [ -0.0001965500000000, 0.0002363500000000, 0.0000000800000000 ] - [ -0.0001986500000000, 0.0000459200000000, -0.0001669000000000 ] - [ 0.0003314300000000, 0.0006459200000000, 0.0002695700000000 ] - [ 0.0003305500000000, -0.0003646700000000, 0.0002397100000000 ] - [ 0.0003779300000000, -0.0001875000000000, 0.0000080200000000 ] - [ 0.0004230500000000, -0.0001154100000000, 0.0000617900000000 ] - [ -0.0003841400000000, -0.0001744200000000, -0.0000170600000000 ] - [ -0.0004228500000000, -0.0001275500000000, -0.0000599300000000 ]- atom: 89 displacement: [ -0.0099990052862033, 0.0000000000000000, 0.0001410435623406 ] forces: - [ 0.0041820700000000, 0.0031681700000000, -0.0063017900000000 ] - [ 0.0048859900000000, 0.0013117700000000, -0.0057654500000000 ] - [ -0.0039854400000000, 0.0027729800000000, 0.0064571000000000 ] - [ -0.0041894300000000, 0.0024236000000000, 0.0056395200000000 ] - [ -0.0037560000000000, -0.0022200800000000, 0.0046480800000000 ] - [ -0.0037667400000000, -0.0025432100000000, 0.0053024300000000 ] - [ 0.0037985400000000, -0.0025696200000000, -0.0053292500000000 ] - [ 0.0037641800000000, -0.0024669500000000, -0.0053576700000000 ] - [ 0.0005958400000000, -0.0036565500000000, 0.0005247800000000 ] - [ -0.0000894800000000, -0.0045544100000000, 0.0005421200000000 ] - [ -0.0008832400000000, -0.0037230600000000, -0.0017942900000000 ] - [ 0.0000606100000000, -0.0045828600000000, -0.0005506400000000 ] - [ -0.0000348400000000, 0.0046102200000000, -0.0003676600000000 ] - [ 0.0000306600000000, 0.0045061800000000, -0.0004124900000000 ] - [ 0.0001426300000000, 0.0044673800000000, 0.0003806000000000 ] - [ 0.0006260800000000, 0.0040923300000000, 0.0004779200000000 ] - [ -0.0004921200000000, 0.0019871100000000, -0.0021930000000000 ] - [ 0.0037095800000000, 0.0024314100000000, -0.0053801300000000 ] - [ -0.0042654600000000, 0.0016483700000000, 0.0028777900000000 ] - [ -0.0037181900000000, 0.0024451500000000, 0.0053378900000000 ] - [ -0.0038622400000000, -0.0025737500000000, 0.0055012600000000 ] - [ -0.0037030600000000, -0.0024086000000000, 0.0053965900000000 ] - [ 0.0036985500000000, -0.0025240300000000, -0.0052846400000000 ] - [ 0.0037584100000000, -0.0024675500000000, -0.0054238400000000 ] - [ -0.0003236500000000, -0.0050128700000000, 0.0003508200000000 ] - [ -0.0002571300000000, -0.0046975100000000, 0.0005033600000000 ] - [ 0.0004798200000000, -0.0058734600000000, 0.0009275500000000 ] - [ 0.0001560100000000, -0.0047263200000000, -0.0004680200000000 ] - [ 0.0001745100000000, 0.0045111700000000, -0.0008560800000000 ] - [ 0.0002012800000000, 0.0047297000000000, -0.0004450000000000 ] - [ -0.0006288600000000, 0.0048173400000000, 0.0005796300000000 ] - [ -0.0002454800000000, 0.0046648500000000, 0.0004421500000000 ] - [ -0.0055282800000000, 0.0037961900000000, -0.0020404900000000 ] - [ -0.0045424200000000, 0.0035129800000000, -0.0001708600000000 ] - [ 0.0045137700000000, 0.0034114800000000, 0.0000775200000000 ] - [ 0.0045533700000000, 0.0034122600000000, 0.0002053900000000 ] - [ 0.0044497500000000, -0.0034877100000000, 0.0003447200000000 ] - [ 0.0043781700000000, -0.0033000400000000, 0.0003231900000000 ] - [ -0.0044823800000000, -0.0035412800000000, -0.0003774000000000 ] - [ -0.0047429000000000, -0.0035649700000000, -0.0002620300000000 ] - [ -0.0025455100000000, -0.0005669500000000, 0.0054428800000000 ] - [ -0.0041366200000000, -0.0006587000000000, 0.0061152300000000 ] - [ 0.0025164500000000, -0.0005410300000000, -0.0054958500000000 ] - [ 0.0023490800000000, -0.0016262000000000, -0.0042083100000000 ] - [ 0.0024283700000000, 0.0005109900000000, -0.0051819700000000 ] - [ 0.0024983900000000, 0.0004708000000000, -0.0052425400000000 ] - [ -0.0025293200000000, 0.0004524500000000, 0.0052678500000000 ] - [ -0.0025325300000000, 0.0004032800000000, 0.0052355900000000 ] - [ -0.0014662700000000, -0.0025775900000000, 0.0014836000000000 ] - [ -0.0019051500000000, -0.0016085400000000, 0.0019387300000000 ] - [ 0.0013264500000000, -0.0026285900000000, -0.0015545100000000 ] - [ 0.0013091300000000, -0.0027287900000000, -0.0015088900000000 ] - [ 0.0012157400000000, 0.0023736000000000, -0.0011961700000000 ] - [ 0.0010890600000000, 0.0026460000000000, -0.0013793900000000 ] - [ -0.0011311700000000, 0.0025405600000000, 0.0013010000000000 ] - [ -0.0010654500000000, 0.0026230400000000, 0.0013793500000000 ] - [ -0.0005342500000000, 0.0062316200000000, -0.0000151200000000 ] - [ -0.0000305800000000, 0.0063045200000000, -0.0001216300000000 ] - [ -0.0000678000000000, -0.0061927400000000, 0.0002671700000000 ] - [ 0.0000019700000000, -0.0061914200000000, 0.0000135000000000 ] - [ -0.0041855200000000, 0.0036452400000000, -0.0005006300000000 ] - [ -0.0045339000000000, 0.0033037700000000, -0.0003169600000000 ] - [ 0.0045393700000000, 0.0034154600000000, 0.0002546600000000 ] - [ 0.0045123400000000, 0.0033435000000000, 0.0003180200000000 ] - [ 0.0047761700000000, -0.0030929700000000, -0.0001546500000000 ] - [ 0.0045711800000000, -0.0034588000000000, 0.0002186900000000 ] - [ -0.0045082600000000, -0.0030881300000000, 0.0000011300000000 ] - [ -0.0045002800000000, -0.0033778100000000, -0.0002599700000000 ] - [ -0.0066375800000000, -0.0043556500000000, 0.0058613200000000 ] - [ -0.0025744000000000, -0.0004391700000000, 0.0052870300000000 ] - [ 0.0027050700000000, -0.0003097100000000, -0.0050460600000000 ] - [ 0.0025666400000000, -0.0004531500000000, -0.0052921500000000 ] - [ 0.0026186700000000, 0.0004881600000000, -0.0053720500000000 ] - [ 0.0025563900000000, 0.0004331100000000, -0.0052958100000000 ] - [ -0.0024905900000000, 0.0006028800000000, 0.0054792200000000 ] - [ -0.0025743400000000, 0.0004202500000000, 0.0052975700000000 ] - [ 0.0005323100000000, -0.0022485500000000, 0.0013134600000000 ] - [ -0.0009996700000000, -0.0027030900000000, 0.0014184300000000 ] - [ 0.0002286200000000, -0.0032061300000000, -0.0019907200000000 ] - [ 0.0009961900000000, -0.0027312100000000, -0.0014001500000000 ] - [ 0.0010590400000000, 0.0030087200000000, -0.0015579300000000 ] - [ 0.0009634600000000, 0.0027905500000000, -0.0013304400000000 ] - [ -0.0009948000000000, 0.0027890500000000, 0.0014199000000000 ] - [ -0.0010745800000000, 0.0026999500000000, 0.0014199500000000 ] - [ 0.0000037200000000, 0.0062358600000000, 0.0000177900000000 ] - [ -0.0002047100000000, 0.0066261900000000, -0.0000178400000000 ] - [ -0.0000092700000000, -0.0062044500000000, 0.0000296000000000 ] - [ 0.0000533300000000, -0.0061287800000000, -0.0001136000000000 ] - [ 0.0139943700000000, 0.0047762100000000, -0.0014185300000000 ] - [ -0.0004008900000000, 0.0001112900000000, -0.0000813700000000 ] - [ -0.0025825000000000, 0.0000744100000000, 0.0015190000000000 ] - [ 0.0004060300000000, 0.0001317900000000, 0.0000732100000000 ] - [ 0.0003980700000000, -0.0001441900000000, 0.0000467900000000 ] - [ 0.0004181800000000, -0.0001546900000000, 0.0000192700000000 ] - [ -0.0003862700000000, -0.0001498300000000, -0.0000280700000000 ] - [ -0.0004278300000000, -0.0001519800000000, -0.0000810900000000 ] - [ -0.0006873000000000, 0.0000528200000000, -0.0001199000000000 ] - [ -0.0006847000000000, 0.0002408500000000, 0.0000473800000000 ] - [ 0.0005502600000000, -0.0003580500000000, -0.0001500400000000 ] - [ 0.0005502500000000, 0.0006522500000000, -0.0001203600000000 ] - [ 0.0005050700000000, -0.0001009800000000, 0.0001107000000000 ] - [ 0.0004599300000000, -0.0001726000000000, 0.0000581200000000 ] - [ -0.0004992400000000, -0.0001138400000000, -0.0001031400000000 ] - [ -0.0004605100000000, -0.0001606600000000, -0.0000600100000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0035880700000000, 0.0039940000000000, -0.0072110000000000 ] - [ 0.0045352900000000, 0.0037892200000000, -0.0049706300000000 ] - [ -0.0039150100000000, 0.0032240700000000, 0.0075111700000000 ] - [ -0.0031164400000000, 0.0031564300000000, 0.0048721000000000 ] - [ -0.0037183400000000, -0.0024886300000000, 0.0050901000000000 ] - [ -0.0038373000000000, -0.0023750800000000, 0.0054583000000000 ] - [ 0.0038454600000000, -0.0025807500000000, -0.0053672000000000 ] - [ 0.0037832600000000, -0.0023411200000000, -0.0053780200000000 ] - [ -0.0009265700000000, -0.0063977100000000, -0.0003397600000000 ] - [ -0.0000219600000000, -0.0042218300000000, 0.0006200800000000 ] - [ 0.0002877100000000, -0.0062407900000000, 0.0005899500000000 ] - [ -0.0000541700000000, -0.0040619400000000, -0.0007200900000000 ] - [ 0.0001195000000000, 0.0049272100000000, -0.0003334300000000 ] - [ 0.0001703400000000, 0.0045209900000000, -0.0005244000000000 ] - [ -0.0002036400000000, 0.0051075800000000, 0.0003232800000000 ] - [ 0.0003051000000000, 0.0035767300000000, 0.0014598500000000 ] - [ 0.0044240700000000, 0.0003355400000000, -0.0048783800000000 ] - [ 0.0036356000000000, 0.0028315600000000, -0.0055837700000000 ] - [ -0.0034182500000000, 0.0018416700000000, 0.0046342000000000 ] - [ -0.0036877600000000, 0.0025978300000000, 0.0053814200000000 ] - [ -0.0036163600000000, -0.0022804800000000, 0.0052087800000000 ] - [ -0.0038149300000000, -0.0026724700000000, 0.0054842000000000 ] - [ 0.0037688100000000, -0.0024563700000000, -0.0053432500000000 ] - [ 0.0037604200000000, -0.0025018800000000, -0.0053986900000000 ] - [ -0.0003202800000000, -0.0048292000000000, 0.0006957000000000 ] - [ 0.0000790600000000, -0.0043764100000000, 0.0001882200000000 ] - [ 0.0003820200000000, -0.0037865300000000, -0.0020228500000000 ] - [ -0.0014954200000000, -0.0032994600000000, 0.0007842400000000 ] - [ 0.0000248000000000, 0.0046209000000000, -0.0000659800000000 ] - [ 0.0002454600000000, 0.0048214800000000, -0.0005640700000000 ] - [ 0.0001558200000000, 0.0044944200000000, 0.0001529900000000 ] - [ -0.0004539700000000, 0.0046824200000000, 0.0006761700000000 ] - [ -0.0049102700000000, 0.0044031100000000, -0.0019529500000000 ] - [ -0.0045113700000000, 0.0030935600000000, -0.0003079900000000 ] - [ 0.0043540900000000, 0.0037473000000000, 0.0002846800000000 ] - [ 0.0045749900000000, 0.0031464200000000, 0.0002788600000000 ] - [ 0.0045429100000000, -0.0037738400000000, 0.0004905400000000 ] - [ 0.0043119300000000, -0.0029899800000000, -0.0000158100000000 ] - [ -0.0045184400000000, -0.0037641600000000, -0.0004986600000000 ] - [ -0.0043229700000000, -0.0030801900000000, 0.0000374800000000 ] - [ -0.0024655400000000, -0.0008692500000000, 0.0056185900000000 ] - [ -0.0018334100000000, 0.0003505800000000, 0.0046009500000000 ] - [ 0.0025222500000000, -0.0007287900000000, -0.0056493000000000 ] - [ 0.0037656500000000, 0.0021605000000000, -0.0081713400000000 ] - [ 0.0023383000000000, 0.0007314500000000, -0.0054457200000000 ] - [ 0.0026245900000000, 0.0002302700000000, -0.0051681900000000 ] - [ -0.0025422300000000, 0.0005340900000000, 0.0053257100000000 ] - [ -0.0025788800000000, 0.0002721500000000, 0.0051624400000000 ] - [ -0.0012549400000000, -0.0029182800000000, 0.0017308900000000 ] - [ -0.0019475500000000, -0.0000447300000000, 0.0018069000000000 ] - [ 0.0014609500000000, -0.0028773200000000, -0.0018267600000000 ] - [ 0.0005899800000000, -0.0027351800000000, -0.0011307500000000 ] - [ 0.0010304000000000, 0.0029640000000000, -0.0014330100000000 ] - [ 0.0012375000000000, 0.0024766000000000, -0.0014816400000000 ] - [ -0.0010747200000000, 0.0030156600000000, 0.0015535100000000 ] - [ -0.0010996400000000, 0.0025259200000000, 0.0014022700000000 ] - [ -0.0001144000000000, 0.0064565600000000, -0.0004465500000000 ] - [ -0.0001907100000000, 0.0059973600000000, 0.0002910500000000 ] - [ -0.0000218200000000, -0.0061016900000000, 0.0000599400000000 ] - [ 0.0000174100000000, -0.0062900600000000, -0.0000576200000000 ] - [ -0.0049126800000000, 0.0031384000000000, 0.0000232100000000 ] - [ -0.0042633500000000, 0.0034492300000000, -0.0003600300000000 ] - [ 0.0045863300000000, 0.0034257300000000, 0.0001532000000000 ] - [ 0.0045030400000000, 0.0033213600000000, 0.0003431200000000 ] - [ 0.0043233700000000, -0.0031307700000000, 0.0004772100000000 ] - [ 0.0053163500000000, -0.0039284000000000, 0.0000576300000000 ] - [ -0.0045289900000000, -0.0032808600000000, -0.0003588200000000 ] - [ -0.0046140100000000, -0.0034899600000000, -0.0001921200000000 ] - [ 0.0010973300000000, 0.0034208800000000, 0.0045960000000000 ] - [ -0.0023798400000000, -0.0007144000000000, 0.0051205000000000 ] - [ 0.0025299700000000, -0.0003534800000000, -0.0053303900000000 ] - [ 0.0025096300000000, -0.0005692300000000, -0.0052113300000000 ] - [ 0.0025517400000000, 0.0004046200000000, -0.0052385400000000 ] - [ 0.0025437700000000, 0.0004814800000000, -0.0053662500000000 ] - [ -0.0025812900000000, 0.0004114200000000, 0.0051869100000000 ] - [ -0.0025525200000000, 0.0004370600000000, 0.0052992000000000 ] - [ -0.0013871400000000, -0.0020389100000000, 0.0016422600000000 ] - [ -0.0008710400000000, -0.0029758700000000, 0.0013592200000000 ] - [ 0.0016705600000000, -0.0011075500000000, 0.0004306700000000 ] - [ 0.0009502600000000, -0.0029158900000000, -0.0013178800000000 ] - [ 0.0009907300000000, 0.0023795000000000, -0.0012575900000000 ] - [ 0.0010263100000000, 0.0029097300000000, -0.0013478300000000 ] - [ -0.0010849900000000, 0.0026398600000000, 0.0014006100000000 ] - [ -0.0010055300000000, 0.0027216700000000, 0.0013772900000000 ] - [ -0.0000102300000000, 0.0059772800000000, 0.0001219000000000 ] - [ -0.0001612100000000, 0.0070680200000000, -0.0001457300000000 ] - [ 0.0000178100000000, -0.0061787900000000, -0.0000627900000000 ] - [ -0.0000491600000000, -0.0062347700000000, 0.0000932600000000 ] - [ -0.0051108700000000, -0.0143828600000000, 0.0028887800000000 ] - [ -0.0004092600000000, 0.0003837200000000, -0.0000575200000000 ] - [ 0.0003780800000000, -0.0007043800000000, 0.0000613700000000 ] - [ 0.0004299200000000, 0.0003488300000000, 0.0000608400000000 ] - [ 0.0004422700000000, -0.0001419400000000, 0.0000488500000000 ] - [ 0.0004533400000000, -0.0001438100000000, 0.0000964200000000 ] - [ -0.0004481400000000, -0.0001529700000000, -0.0000515600000000 ] - [ -0.0004505100000000, -0.0001297700000000, -0.0000632700000000 ] - [ -0.0005408000000000, 0.0002509400000000, -0.0000870000000000 ] - [ -0.0003515300000000, 0.0002517400000000, -0.0001205400000000 ] - [ 0.0009617900000000, 0.0011011200000000, 0.0006080100000000 ] - [ -0.0000634000000000, 0.0010907600000000, -0.0004102200000000 ] - [ 0.0003981100000000, -0.0001914700000000, -0.0000022400000000 ] - [ 0.0004717800000000, -0.0001045500000000, 0.0001359900000000 ] - [ -0.0004117400000000, -0.0001806500000000, -0.0000381100000000 ] - [ -0.0004587500000000, -0.0001055300000000, -0.0000494300000000 ]- atom: 89 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0039313500000000, 0.0009880400000000, -0.0035143000000000 ] - [ 0.0029772100000000, 0.0011677200000000, -0.0057483100000000 ] - [ -0.0036110800000000, 0.0017473800000000, 0.0032065600000000 ] - [ -0.0044074900000000, 0.0018118100000000, 0.0058479600000000 ] - [ -0.0038064800000000, -0.0024788200000000, 0.0056325200000000 ] - [ -0.0036869400000000, -0.0025897800000000, 0.0052562600000000 ] - [ 0.0036777800000000, -0.0023850800000000, -0.0053498100000000 ] - [ 0.0037406600000000, -0.0026241200000000, -0.0053393900000000 ] - [ 0.0006648300000000, -0.0029052200000000, 0.0012230700000000 ] - [ -0.0002420300000000, -0.0050871600000000, 0.0002651200000000 ] - [ -0.0000217700000000, -0.0030620500000000, -0.0014726100000000 ] - [ 0.0003169600000000, -0.0052470700000000, -0.0001677000000000 ] - [ 0.0001431500000000, 0.0043815200000000, -0.0005540200000000 ] - [ 0.0000934800000000, 0.0047895500000000, -0.0003637300000000 ] - [ -0.0000578800000000, 0.0041983900000000, 0.0005604300000000 ] - [ -0.0005712700000000, 0.0057401200000000, -0.0005762000000000 ] - [ 0.0030871600000000, 0.0046283000000000, -0.0058254500000000 ] - [ 0.0038878000000000, 0.0021343700000000, -0.0051304000000000 ] - [ -0.0041125000000000, 0.0031252200000000, 0.0060721200000000 ] - [ -0.0038355000000000, 0.0023689000000000, 0.0053315000000000 ] - [ -0.0039060100000000, -0.0026864500000000, 0.0055037200000000 ] - [ -0.0037095500000000, -0.0022933400000000, 0.0052335100000000 ] - [ 0.0037543700000000, -0.0025106400000000, -0.0053690600000000 ] - [ 0.0037636900000000, -0.0024639700000000, -0.0053183100000000 ] - [ 0.0000570500000000, -0.0044814200000000, 0.0001878400000000 ] - [ -0.0003395300000000, -0.0049287800000000, 0.0006929200000000 ] - [ -0.0001101100000000, -0.0055246400000000, 0.0011397900000000 ] - [ 0.0017584200000000, -0.0060115200000000, -0.0016696900000000 ] - [ 0.0002363500000000, 0.0046844400000000, -0.0008245300000000 ] - [ 0.0000175100000000, 0.0044893600000000, -0.0003217600000000 ] - [ -0.0004179700000000, 0.0048118900000000, 0.0007312700000000 ] - [ 0.0001901700000000, 0.0046268900000000, 0.0002085600000000 ] - [ -0.0041385500000000, 0.0023525100000000, 0.0014596000000000 ] - [ -0.0045393600000000, 0.0036767900000000, -0.0001817600000000 ] - [ 0.0046952900000000, 0.0030230100000000, 0.0002070400000000 ] - [ 0.0044747800000000, 0.0036238700000000, 0.0002131800000000 ] - [ 0.0045061700000000, -0.0029985300000000, 0.0000029400000000 ] - [ 0.0047385300000000, -0.0037839300000000, 0.0005087800000000 ] - [ -0.0045308400000000, -0.0030075700000000, 0.0000054100000000 ] - [ -0.0047266800000000, -0.0036911500000000, -0.0005284900000000 ] - [ -0.0026320900000000, -0.0000189100000000, 0.0049493600000000 ] - [ -0.0032934700000000, -0.0012575600000000, 0.0059566600000000 ] - [ 0.0025762600000000, -0.0001577300000000, -0.0049186100000000 ] - [ 0.0012985500000000, -0.0031003900000000, -0.0023037400000000 ] - [ 0.0027616900000000, 0.0001525100000000, -0.0051213900000000 ] - [ 0.0024735600000000, 0.0006549000000000, -0.0053978700000000 ] - [ -0.0025558700000000, 0.0003512900000000, 0.0052415200000000 ] - [ -0.0025190700000000, 0.0006126600000000, 0.0054050500000000 ] - [ -0.0008654300000000, -0.0024531900000000, 0.0010693400000000 ] - [ -0.0001217300000000, -0.0054714700000000, 0.0009120900000000 ] - [ 0.0006582200000000, -0.0024943600000000, -0.0009704200000000 ] - [ 0.0015287600000000, -0.0026370700000000, -0.0016650500000000 ] - [ 0.0010856400000000, 0.0024085500000000, -0.0013639500000000 ] - [ 0.0008807700000000, 0.0028952000000000, -0.0013140000000000 ] - [ -0.0010424600000000, 0.0023546500000000, 0.0012431800000000 ] - [ -0.0010190300000000, 0.0028448500000000, 0.0013957700000000 ] - [ 0.0000842000000000, 0.0059951400000000, 0.0004661500000000 ] - [ 0.0001937200000000, 0.0063969400000000, -0.0002935600000000 ] - [ 0.0000217400000000, -0.0062913500000000, -0.0000623100000000 ] - [ -0.0000177100000000, -0.0061036000000000, 0.0000593200000000 ] - [ -0.0041363900000000, 0.0036351700000000, -0.0005157800000000 ] - [ -0.0047874200000000, 0.0033239100000000, -0.0001291900000000 ] - [ 0.0044633300000000, 0.0033456600000000, 0.0003376500000000 ] - [ 0.0045459400000000, 0.0034494900000000, 0.0001480800000000 ] - [ 0.0047242800000000, -0.0036390500000000, 0.0000146500000000 ] - [ 0.0037351900000000, -0.0028428400000000, 0.0004349100000000 ] - [ -0.0045194400000000, -0.0034883900000000, -0.0001305800000000 ] - [ -0.0044364200000000, -0.0032815500000000, -0.0002995000000000 ] - [ -0.0060838100000000, -0.0042324500000000, 0.0059189600000000 ] - [ -0.0027191400000000, -0.0001708900000000, 0.0054470900000000 ] - [ 0.0025684200000000, -0.0005312800000000, -0.0052363700000000 ] - [ 0.0025879400000000, -0.0003172500000000, -0.0053558300000000 ] - [ 0.0025463900000000, 0.0004815800000000, -0.0053273200000000 ] - [ 0.0025548800000000, 0.0004035400000000, -0.0052000600000000 ] - [ -0.0025157800000000, 0.0004757800000000, 0.0053809700000000 ] - [ -0.0025461500000000, 0.0004480000000000, 0.0052674200000000 ] - [ -0.0007299800000000, -0.0033325200000000, 0.0011541900000000 ] - [ -0.0012459200000000, -0.0023965200000000, 0.0014394300000000 ] - [ 0.0004540600000000, -0.0042696500000000, -0.0032026000000000 ] - [ 0.0011684900000000, -0.0024552200000000, -0.0014806600000000 ] - [ 0.0011263000000000, 0.0029926600000000, -0.0015373800000000 ] - [ 0.0010928800000000, 0.0024612300000000, -0.0014506600000000 ] - [ -0.0010329400000000, 0.0027315800000000, 0.0013971700000000 ] - [ -0.0011133100000000, 0.0026488600000000, 0.0014205000000000 ] - [ 0.0000099100000000, 0.0064157300000000, -0.0001223400000000 ] - [ 0.0001722100000000, 0.0053232100000000, 0.0001473800000000 ] - [ -0.0000176500000000, -0.0062149000000000, 0.0000629900000000 ] - [ 0.0000490200000000, -0.0061577600000000, -0.0000929100000000 ] - [ 0.0041441000000000, 0.0147644200000000, -0.0030069000000000 ] - [ -0.0004749600000000, -0.0000954200000000, -0.0000621200000000 ] - [ 0.0005164000000000, 0.0009921500000000, 0.0000533500000000 ] - [ 0.0004543900000000, -0.0000607400000000, 0.0000594300000000 ] - [ 0.0004420400000000, -0.0001465100000000, 0.0000705000000000 ] - [ 0.0004309900000000, -0.0001441300000000, 0.0000235300000000 ] - [ -0.0004364200000000, -0.0001352800000000, -0.0000683100000000 ] - [ -0.0004340300000000, -0.0001579500000000, -0.0000569100000000 ] - [ -0.0003449800000000, 0.0000364300000000, -0.0000339700000000 ] - [ -0.0005331900000000, 0.0000372400000000, 0.0000011400000000 ] - [ -0.0000707000000000, -0.0008028100000000, -0.0004815300000000 ] - [ 0.0009539700000000, -0.0008131700000000, 0.0005366100000000 ] - [ 0.0004862700000000, -0.0000967400000000, 0.0001219900000000 ] - [ 0.0004122900000000, -0.0001833900000000, -0.0000156900000000 ] - [ -0.0004727400000000, -0.0001074200000000, -0.0000824100000000 ] - [ -0.0004257000000000, -0.0001827100000000, -0.0000710300000000 ]- atom: 89 displacement: [ -0.0008421791854741, 0.0000000000000000, 0.0099644736047397 ] forces: - [ 0.0041870300000000, 0.0020456900000000, -0.0064832000000000 ] - [ 0.0043449400000000, 0.0035988400000000, -0.0061522700000000 ] - [ -0.0037748000000000, 0.0026527600000000, 0.0054656000000000 ] - [ -0.0045344100000000, 0.0010109000000000, 0.0048489600000000 ] - [ -0.0038158600000000, -0.0034923900000000, 0.0071686400000000 ] - [ -0.0038104600000000, -0.0024800200000000, 0.0056543500000000 ] - [ 0.0033989300000000, -0.0018086100000000, -0.0044973100000000 ] - [ 0.0036922500000000, -0.0024315000000000, -0.0049756500000000 ] - [ -0.0012280800000000, -0.0048224300000000, 0.0027998500000000 ] - [ -0.0000752100000000, -0.0045969500000000, 0.0004403200000000 ] - [ 0.0012857900000000, -0.0039529000000000, -0.0002462800000000 ] - [ 0.0001158100000000, -0.0046137200000000, -0.0005226500000000 ] - [ 0.0000934700000000, 0.0046417600000000, -0.0002801800000000 ] - [ -0.0002915300000000, 0.0046464700000000, 0.0001076700000000 ] - [ -0.0001009700000000, 0.0046570200000000, 0.0005034800000000 ] - [ -0.0008610200000000, 0.0062138500000000, 0.0032385800000000 ] - [ 0.0019078800000000, 0.0033607800000000, -0.0060134300000000 ] - [ 0.0037702100000000, 0.0026962900000000, -0.0056420600000000 ] - [ -0.0018356300000000, 0.0018753400000000, 0.0053521500000000 ] - [ -0.0037134300000000, 0.0023118900000000, 0.0050684300000000 ] - [ -0.0038528500000000, -0.0026897100000000, 0.0057403400000000 ] - [ -0.0041160300000000, -0.0027277300000000, 0.0058407700000000 ] - [ 0.0037700800000000, -0.0021394100000000, -0.0050667300000000 ] - [ 0.0035888400000000, -0.0022699300000000, -0.0048504000000000 ] - [ -0.0000292900000000, -0.0043564700000000, 0.0006063800000000 ] - [ -0.0004427500000000, -0.0050723000000000, 0.0006220800000000 ] - [ -0.0000549700000000, -0.0054753100000000, 0.0001685800000000 ] - [ -0.0004966000000000, -0.0039790600000000, 0.0000288400000000 ] - [ 0.0004547000000000, 0.0053066700000000, 0.0006884600000000 ] - [ 0.0000737800000000, 0.0044832800000000, -0.0002190900000000 ] - [ 0.0000538700000000, 0.0043122000000000, 0.0006180300000000 ] - [ -0.0002750000000000, 0.0048455400000000, 0.0005961300000000 ] - [ -0.0023397600000000, 0.0014975500000000, 0.0045953200000000 ] - [ -0.0045008300000000, 0.0033832100000000, -0.0002941100000000 ] - [ 0.0050951700000000, 0.0030093200000000, -0.0004392000000000 ] - [ 0.0045163000000000, 0.0034917100000000, 0.0000987800000000 ] - [ 0.0044959800000000, -0.0034505500000000, 0.0003495100000000 ] - [ 0.0042651700000000, -0.0039485000000000, 0.0001863600000000 ] - [ -0.0045248100000000, -0.0033245300000000, -0.0002669500000000 ] - [ -0.0038779700000000, -0.0029207400000000, -0.0005593100000000 ] - [ -0.0025879300000000, -0.0003589900000000, 0.0056232200000000 ] - [ -0.0023625500000000, -0.0004819500000000, 0.0056792100000000 ] - [ 0.0025096200000000, -0.0005567400000000, -0.0052625400000000 ] - [ 0.0012563400000000, -0.0037293100000000, -0.0013774000000000 ] - [ 0.0025174400000000, 0.0005197000000000, -0.0058696200000000 ] - [ 0.0025660600000000, 0.0003609100000000, -0.0053705800000000 ] - [ -0.0025469000000000, 0.0003778200000000, 0.0049777800000000 ] - [ -0.0025325600000000, 0.0004757400000000, 0.0051495200000000 ] - [ -0.0012293900000000, -0.0025679800000000, 0.0015795300000000 ] - [ -0.0018390500000000, -0.0013619000000000, 0.0018867200000000 ] - [ 0.0010503600000000, -0.0028663800000000, -0.0013802700000000 ] - [ 0.0015443800000000, -0.0025578700000000, -0.0015789200000000 ] - [ 0.0007659000000000, 0.0028461300000000, -0.0017240500000000 ] - [ 0.0011448500000000, 0.0025565600000000, -0.0015191400000000 ] - [ -0.0008662400000000, 0.0023711400000000, 0.0009964500000000 ] - [ -0.0010021600000000, 0.0027523400000000, 0.0012423600000000 ] - [ -0.0001721600000000, 0.0060792200000000, 0.0012108200000000 ] - [ -0.0000906300000000, 0.0062457600000000, 0.0011722800000000 ] - [ 0.0002262500000000, -0.0061988000000000, -0.0012967400000000 ] - [ 0.0000305700000000, -0.0062210700000000, -0.0004278200000000 ] - [ -0.0043944800000000, 0.0036470000000000, -0.0003621200000000 ] - [ -0.0044391300000000, 0.0032973700000000, -0.0003744200000000 ] - [ 0.0045002200000000, 0.0031925600000000, 0.0001250900000000 ] - [ 0.0046147100000000, 0.0034708900000000, 0.0000389200000000 ] - [ 0.0044852000000000, -0.0034273100000000, 0.0002944000000000 ] - [ 0.0047705900000000, -0.0037121300000000, 0.0002177900000000 ] - [ -0.0048346400000000, -0.0034148900000000, -0.0004715500000000 ] - [ -0.0044438600000000, -0.0032138900000000, -0.0002407200000000 ] - [ -0.0042396300000000, -0.0023757900000000, 0.0059197000000000 ] - [ -0.0024490100000000, -0.0005917900000000, 0.0053244100000000 ] - [ 0.0023688600000000, -0.0007723400000000, -0.0052096500000000 ] - [ 0.0025923800000000, -0.0003833200000000, -0.0052057500000000 ] - [ 0.0024984400000000, 0.0004973300000000, -0.0054290600000000 ] - [ 0.0026096000000000, 0.0003690100000000, -0.0054039900000000 ] - [ -0.0027454200000000, 0.0001766100000000, 0.0048159100000000 ] - [ -0.0025086600000000, 0.0004852700000000, 0.0051344600000000 ] - [ -0.0008996000000000, -0.0025706500000000, 0.0016063600000000 ] - [ -0.0010388800000000, -0.0027063700000000, 0.0014553600000000 ] - [ 0.0022041400000000, 0.0001206800000000, 0.0032386600000000 ] - [ 0.0010118800000000, -0.0026856000000000, -0.0013502800000000 ] - [ 0.0011195600000000, 0.0027707400000000, -0.0015572500000000 ] - [ 0.0013870400000000, 0.0022542200000000, -0.0019640600000000 ] - [ -0.0010513500000000, 0.0026624300000000, 0.0012677900000000 ] - [ -0.0008412000000000, 0.0027858600000000, 0.0011312500000000 ] - [ -0.0000284600000000, 0.0061556700000000, 0.0004414100000000 ] - [ -0.0003384400000000, 0.0060832000000000, 0.0016916700000000 ] - [ 0.0001061100000000, -0.0062027200000000, -0.0006046700000000 ] - [ 0.0000542500000000, -0.0062458300000000, -0.0005042000000000 ] - [ 0.0018839400000000, 0.0034734300000000, -0.0221306400000000 ] - [ -0.0004188300000000, 0.0001434400000000, -0.0001874800000000 ] - [ -0.0012600300000000, 0.0001343400000000, -0.0000735200000000 ] - [ 0.0004238800000000, 0.0001420900000000, -0.0000688700000000 ] - [ 0.0004526400000000, -0.0001549800000000, 0.0001669600000000 ] - [ 0.0004838300000000, -0.0001087100000000, 0.0003155100000000 ] - [ -0.0004675000000000, -0.0001529600000000, 0.0000611600000000 ] - [ -0.0004157200000000, -0.0001418100000000, 0.0002468600000000 ] - [ -0.0005732600000000, 0.0000756500000000, -0.0003187700000000 ] - [ -0.0004067100000000, 0.0001260900000000, -0.0003044300000000 ] - [ 0.0006266500000000, 0.0005726900000000, -0.0002172700000000 ] - [ 0.0006566200000000, -0.0003547800000000, -0.0002147800000000 ] - [ 0.0003995000000000, -0.0002020000000000, 0.0002682000000000 ] - [ 0.0004476900000000, -0.0000714800000000, 0.0002206100000000 ] - [ -0.0004013700000000, -0.0001634000000000, 0.0001435500000000 ] - [ -0.0004417200000000, -0.0001565300000000, 0.0000778800000000 ]- atom: 89 displacement: [ 0.0008421791854741, 0.0000000000000000, -0.0099644736047397 ] forces: - [ 0.0033392800000000, 0.0029232500000000, -0.0042249200000000 ] - [ 0.0031792200000000, 0.0013708700000000, -0.0045596400000000 ] - [ -0.0037499500000000, 0.0023155500000000, 0.0052388000000000 ] - [ -0.0029907800000000, 0.0039539900000000, 0.0058692900000000 ] - [ -0.0037132400000000, -0.0014757800000000, 0.0035546600000000 ] - [ -0.0037150100000000, -0.0024885500000000, 0.0050603200000000 ] - [ 0.0041242100000000, -0.0031558800000000, -0.0062164500000000 ] - [ 0.0038320700000000, -0.0025358400000000, -0.0057399600000000 ] - [ 0.0009592100000000, -0.0044873900000000, -0.0019020800000000 ] - [ -0.0001895500000000, -0.0047134000000000, 0.0004423700000000 ] - [ -0.0010272500000000, -0.0053561900000000, -0.0006346800000000 ] - [ 0.0001478900000000, -0.0046959000000000, -0.0003619700000000 ] - [ 0.0001704900000000, 0.0046654700000000, -0.0006064400000000 ] - [ 0.0005546300000000, 0.0046616700000000, -0.0009918300000000 ] - [ -0.0001617900000000, 0.0046480600000000, 0.0003812000000000 ] - [ 0.0006009800000000, 0.0030776900000000, -0.0023835000000000 ] - [ 0.0056231400000000, 0.0016143300000000, -0.0046908500000000 ] - [ 0.0037542000000000, 0.0022713800000000, -0.0050714700000000 ] - [ -0.0056780500000000, 0.0030910300000000, 0.0053583100000000 ] - [ -0.0038107900000000, 0.0026552300000000, 0.0056420000000000 ] - [ -0.0036711300000000, -0.0022786500000000, 0.0049721100000000 ] - [ -0.0034062400000000, -0.0022397600000000, 0.0048761600000000 ] - [ 0.0037537300000000, -0.0028286900000000, -0.0056439500000000 ] - [ 0.0039354400000000, -0.0026974500000000, -0.0058646200000000 ] - [ -0.0002336700000000, -0.0049508800000000, 0.0002771800000000 ] - [ 0.0001792400000000, -0.0042357600000000, 0.0002593400000000 ] - [ 0.0003246700000000, -0.0038339400000000, -0.0010451900000000 ] - [ 0.0007547700000000, -0.0053246100000000, -0.0009065500000000 ] - [ -0.0001915300000000, 0.0040003600000000, -0.0015768000000000 ] - [ 0.0001894100000000, 0.0048252000000000, -0.0006654700000000 ] - [ -0.0003175900000000, 0.0049954700000000, 0.0002645800000000 ] - [ 0.0000098600000000, 0.0044615600000000, 0.0002901000000000 ] - [ -0.0068204700000000, 0.0053386000000000, -0.0053102500000000 ] - [ -0.0045491900000000, 0.0033870000000000, -0.0001957400000000 ] - [ 0.0039567100000000, 0.0037608100000000, 0.0009259600000000 ] - [ 0.0045328200000000, 0.0032797900000000, 0.0003920500000000 ] - [ 0.0045532200000000, -0.0033213800000000, 0.0001415800000000 ] - [ 0.0047874800000000, -0.0028206800000000, 0.0003045700000000 ] - [ -0.0045245900000000, -0.0034451500000000, -0.0002236500000000 ] - [ -0.0051696400000000, -0.0038478400000000, 0.0000708800000000 ] - [ -0.0025094700000000, -0.0005272100000000, 0.0049431200000000 ] - [ -0.0027311800000000, -0.0004025700000000, 0.0048851300000000 ] - [ 0.0025882300000000, -0.0003286100000000, -0.0053029000000000 ] - [ 0.0037892800000000, 0.0027048900000000, -0.0090599200000000 ] - [ 0.0025826100000000, 0.0003637300000000, -0.0046937200000000 ] - [ 0.0025314800000000, 0.0005254100000000, -0.0051963300000000 ] - [ -0.0025505800000000, 0.0005072500000000, 0.0055886700000000 ] - [ -0.0025648300000000, 0.0004101800000000, 0.0054181100000000 ] - [ -0.0008891500000000, -0.0028041100000000, 0.0012178600000000 ] - [ -0.0002697600000000, -0.0040526600000000, 0.0009015000000000 ] - [ 0.0010662600000000, -0.0025057800000000, -0.0014158000000000 ] - [ 0.0005763100000000, -0.0028135800000000, -0.0012189900000000 ] - [ 0.0013493600000000, 0.0025276400000000, -0.0010770300000000 ] - [ 0.0009736700000000, 0.0028164300000000, -0.0012781400000000 ] - [ -0.0012512500000000, 0.0029973400000000, 0.0017996600000000 ] - [ -0.0011158200000000, 0.0026203900000000, 0.0015558700000000 ] - [ 0.0001691900000000, 0.0063208300000000, -0.0012029100000000 ] - [ 0.0000910700000000, 0.0061504000000000, -0.0011704000000000 ] - [ -0.0002250700000000, -0.0061966700000000, 0.0012923700000000 ] - [ -0.0000305400000000, -0.0061729600000000, 0.0004285600000000 ] - [ -0.0046538500000000, 0.0031258300000000, -0.0001299900000000 ] - [ -0.0046095700000000, 0.0034762500000000, -0.0001154300000000 ] - [ 0.0045489700000000, 0.0035776700000000, 0.0003648800000000 ] - [ 0.0044349600000000, 0.0033011200000000, 0.0004510400000000 ] - [ 0.0045639300000000, -0.0033455300000000, 0.0001957900000000 ] - [ 0.0042832200000000, -0.0030601500000000, 0.0002728400000000 ] - [ -0.0042129600000000, -0.0033545800000000, -0.0000160800000000 ] - [ -0.0046059300000000, -0.0035564400000000, -0.0002498300000000 ] - [ -0.0008373300000000, 0.0015116200000000, 0.0046485700000000 ] - [ -0.0026491300000000, -0.0002935400000000, 0.0052421700000000 ] - [ 0.0027270400000000, -0.0001153000000000, -0.0053562400000000 ] - [ 0.0025054400000000, -0.0005024500000000, -0.0053607400000000 ] - [ 0.0025995900000000, 0.0003879600000000, -0.0051365700000000 ] - [ 0.0024879000000000, 0.0005171600000000, -0.0051633100000000 ] - [ -0.0023512200000000, 0.0007102500000000, 0.0057516900000000 ] - [ -0.0025893000000000, 0.0004004400000000, 0.0054321700000000 ] - [ -0.0012194900000000, -0.0028043600000000, 0.0011895100000000 ] - [ -0.0010785900000000, -0.0026655600000000, 0.0013432900000000 ] - [ -0.0000150400000000, -0.0054008600000000, -0.0058178600000000 ] - [ 0.0011066300000000, -0.0026858200000000, -0.0014482600000000 ] - [ 0.0009976600000000, 0.0026022600000000, -0.0012398100000000 ] - [ 0.0007289900000000, 0.0031225100000000, -0.0008295000000000 ] - [ -0.0010661200000000, 0.0027094200000000, 0.0015302500000000 ] - [ -0.0012766000000000, 0.0025863900000000, 0.0016660800000000 ] - [ 0.0000282100000000, 0.0062390300000000, -0.0004405300000000 ] - [ 0.0003384200000000, 0.0063134200000000, -0.0016864800000000 ] - [ -0.0001062100000000, -0.0061921800000000, 0.0006042500000000 ] - [ -0.0000541300000000, -0.0061480200000000, 0.0005034600000000 ] - [ -0.0027181100000000, -0.0031820600000000, 0.0218847000000000 ] - [ -0.0004656200000000, 0.0001446100000000, 0.0000672800000000 ] - [ 0.0021380100000000, 0.0001541900000000, 0.0001856500000000 ] - [ 0.0004607400000000, 0.0001457700000000, 0.0001886200000000 ] - [ 0.0004318500000000, -0.0001335500000000, -0.0000469700000000 ] - [ 0.0004003100000000, -0.0001796700000000, -0.0001954000000000 ] - [ -0.0004172000000000, -0.0001355400000000, -0.0001810500000000 ] - [ -0.0004689600000000, -0.0001469900000000, -0.0003674100000000 ] - [ -0.0003116600000000, 0.0002122400000000, 0.0001977400000000 ] - [ -0.0004781500000000, 0.0001625100000000, 0.0001839200000000 ] - [ 0.0002572800000000, -0.0002850300000000, 0.0003348800000000 ] - [ 0.0002278700000000, 0.0006439500000000, 0.0003323600000000 ] - [ 0.0004853800000000, -0.0000858900000000, -0.0001480000000000 ] - [ 0.0004366800000000, -0.0002179100000000, -0.0000998300000000 ] - [ -0.0004832500000000, -0.0001247000000000, -0.0002638600000000 ] - [ -0.0004426400000000, -0.0001324400000000, -0.0001981300000000 ]