# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/115774ba-c3e5-4bcf-ac92-ec98f86d50ad/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 CsAs3O8 / C2/c (15) / materials id 554229](https://mdr.nims.go.jp/datasets/d35206cd-7f6c-48cb-b3fb-0ff54aaeea76) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.283679210000000, -5.881773650000000, 0.003690225000000 ] # a - [ 4.283679210000000, 5.881773650000000, 0.003690225000000 ] # b - [ -2.952265210000000, 0.000000000000000, 7.065137480000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.421214670000000, 0.578785330000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.578785330000000, 0.421214670000000, 0.250000000000000 ] mass: 132.905452 - symbol: As # 3 coordinates: [ 0.949028780000000, 0.295088300000000, 0.928239630000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.704911700000000, 0.050971220000000, 0.571760370000000 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.068619310000000, 0.931380690000000, 0.750000000000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.295088300000000, 0.949028780000000, 0.428239630000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.050971220000000, 0.704911700000000, 0.071760370000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.931380690000000, 0.068619310000000, 0.250000000000000 ] mass: 74.921600 - symbol: O # 9 coordinates: [ 0.523486730000000, 0.177787390000000, 0.529457080000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.848647460000000, 0.867743100000000, 0.571350650000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.867743100000000, 0.848647460000000, 0.071350650000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.272118230000000, 0.953614630000000, 0.670974920000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.476513270000000, 0.822212610000000, 0.470542920000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.132256900000000, 0.151352540000000, 0.928649350000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.953614630000000, 0.272118230000000, 0.170974920000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.720058390000000, 0.070066510000000, 0.819961390000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.177787390000000, 0.523486730000000, 0.029457080000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.727881770000000, 0.046385370000000, 0.329025080000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.046385370000000, 0.727881770000000, 0.829025080000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.279941610000000, 0.929933490000000, 0.180038610000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.151352540000000, 0.132256900000000, 0.428649350000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.070066510000000, 0.720058390000000, 0.319961390000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.929933490000000, 0.279941610000000, 0.680038610000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.822212610000000, 0.476513270000000, 0.970542920000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.116680090516051, -0.085008371581929, 0.048756386256505 ] # a* - [ 0.116680090516051, 0.085008371581929, 0.048756386256505 ] # b* - [ -0.000121887447553, 0.000000000000000, 0.141489130078337 ] # c*unit_cell: lattice: - [ 8.567358420000000, 0.000000000000000, 0.007380450000000 ] # a - [ 0.000000000000000, 11.763547300000001, 0.000000000000000 ] # b - [ -2.952265210000000, 0.000000000000000, 7.065137480000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.078785330000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.921214670000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.578785330000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.421214670000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: As # 5 coordinates: [ 0.622058540000000, 0.673029760000000, 0.928239630000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.377941460000000, 0.673029760000000, 0.571760370000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.500000000000000, 0.431380690000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.622058540000000, 0.326970240000000, 0.428239630000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.377941460000000, 0.326970240000000, 0.071760370000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.500000000000000, 0.568619310000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.122058540000000, 0.173029760000000, 0.928239630000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 12 coordinates: [ 0.877941460000000, 0.173029760000000, 0.571760370000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 13 coordinates: [ 0.000000000000000, 0.931380690000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 14 coordinates: [ 0.122058540000000, 0.826970240000000, 0.428239630000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 15 coordinates: [ 0.877941460000000, 0.826970240000000, 0.071760370000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 16 coordinates: [ 0.000000000000000, 0.068619310000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.350637060000000, 0.827150330000000, 0.529457080000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.858195280000000, 0.009547820000000, 0.571350650000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.858195280000000, 0.990452180000000, 0.071350650000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.612866430000000, 0.340748200000000, 0.670974920000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.649362940000000, 0.172849670000000, 0.470542920000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.141804720000000, 0.009547820000000, 0.928649350000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.612866430000000, 0.659251800000000, 0.170974920000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.395062450000000, 0.675004060000000, 0.819961390000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.350637060000000, 0.172849670000000, 0.029457080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.387133570000000, 0.659251800000000, 0.329025080000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.387133570000000, 0.340748200000000, 0.829025080000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.604937550000000, 0.324995940000000, 0.180038610000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.141804720000000, 0.990452180000000, 0.428649350000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.395062450000000, 0.324995940000000, 0.319961390000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.604937550000000, 0.675004060000000, 0.680038610000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.649362940000000, 0.827150330000000, 0.970542920000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.850637060000000, 0.327150330000000, 0.529457080000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 34 coordinates: [ 0.358195280000000, 0.509547820000000, 0.571350650000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 35 coordinates: [ 0.358195280000000, 0.490452180000000, 0.071350650000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.112866430000000, 0.840748200000000, 0.670974920000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 37 coordinates: [ 0.149362940000000, 0.672849670000000, 0.470542920000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 38 coordinates: [ 0.641804720000000, 0.509547820000000, 0.928649350000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 39 coordinates: [ 0.112866430000000, 0.159251800000000, 0.170974920000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 40 coordinates: [ 0.895062450000000, 0.175004060000000, 0.819961390000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 41 coordinates: [ 0.850637060000000, 0.672849670000000, 0.029457080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.887133570000000, 0.159251800000000, 0.329025080000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.887133570000000, 0.840748200000000, 0.829025080000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.104937550000000, 0.824995940000000, 0.180038610000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.641804720000000, 0.490452180000000, 0.428649350000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.895062450000000, 0.824995940000000, 0.319961390000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.104937550000000, 0.175004060000000, 0.680038610000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.149362940000000, 0.327150330000000, 0.970542920000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 8.567358420000000, 0.000000000000000, 0.007380450000000 ] # a - [ 0.000000000000000, 11.763547300000001, 0.000000000000000 ] # b - [ -5.904530420000000, 0.000000000000000, 14.130274959999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.078785330000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.078785330000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.921214670000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.921214670000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.578785330000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.578785330000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.421214670000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 8 coordinates: [ 0.000000000000000, 0.421214670000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: As # 9 coordinates: [ 0.622058540000000, 0.673029760000000, 0.464119815000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.622058540000000, 0.673029760000000, 0.964119815000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 11 coordinates: [ 0.377941460000000, 0.673029760000000, 0.285880185000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.377941460000000, 0.673029760000000, 0.785880185000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 13 coordinates: [ 0.500000000000000, 0.431380690000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.500000000000000, 0.431380690000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 15 coordinates: [ 0.622058540000000, 0.326970240000000, 0.214119815000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.622058540000000, 0.326970240000000, 0.714119815000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 17 coordinates: [ 0.377941460000000, 0.326970240000000, 0.035880185000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.377941460000000, 0.326970240000000, 0.535880185000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.500000000000000, 0.568619310000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.500000000000000, 0.568619310000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 21 coordinates: [ 0.122058540000000, 0.173029760000000, 0.464119815000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 22 coordinates: [ 0.122058540000000, 0.173029760000000, 0.964119815000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 23 coordinates: [ 0.877941460000000, 0.173029760000000, 0.285880185000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 24 coordinates: [ 0.877941460000000, 0.173029760000000, 0.785880185000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 25 coordinates: [ 0.000000000000000, 0.931380690000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 26 coordinates: [ 0.000000000000000, 0.931380690000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 27 coordinates: [ 0.122058540000000, 0.826970240000000, 0.214119815000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 28 coordinates: [ 0.122058540000000, 0.826970240000000, 0.714119815000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 29 coordinates: [ 0.877941460000000, 0.826970240000000, 0.035880185000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 30 coordinates: [ 0.877941460000000, 0.826970240000000, 0.535880185000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 31 coordinates: [ 0.000000000000000, 0.068619310000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 32 coordinates: [ 0.000000000000000, 0.068619310000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: O # 33 coordinates: [ 0.350637060000000, 0.827150330000000, 0.264728540000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.350637060000000, 0.827150330000000, 0.764728540000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.858195280000000, 0.009547820000000, 0.285675325000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.858195280000000, 0.009547820000000, 0.785675325000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.858195280000000, 0.990452180000000, 0.035675325000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.858195280000000, 0.990452180000000, 0.535675325000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.612866430000000, 0.340748200000000, 0.335487460000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.612866430000000, 0.340748200000000, 0.835487460000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.649362940000000, 0.172849670000000, 0.235271460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.649362940000000, 0.172849670000000, 0.735271460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.141804720000000, 0.009547820000000, 0.464324675000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.141804720000000, 0.009547820000000, 0.964324675000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.612866430000000, 0.659251800000000, 0.085487460000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.612866430000000, 0.659251800000000, 0.585487460000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.395062450000000, 0.675004060000000, 0.409980695000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.395062450000000, 0.675004060000000, 0.909980695000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.350637060000000, 0.172849670000000, 0.014728540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.350637060000000, 0.172849670000000, 0.514728540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.387133570000000, 0.659251800000000, 0.164512540000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.387133570000000, 0.659251800000000, 0.664512540000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.387133570000000, 0.340748200000000, 0.414512540000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.387133570000000, 0.340748200000000, 0.914512540000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.604937550000000, 0.324995940000000, 0.090019305000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.604937550000000, 0.324995940000000, 0.590019305000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.141804720000000, 0.990452180000000, 0.214324675000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.141804720000000, 0.990452180000000, 0.714324675000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.395062450000000, 0.324995940000000, 0.159980695000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.395062450000000, 0.324995940000000, 0.659980695000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.604937550000000, 0.675004060000000, 0.340019305000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.604937550000000, 0.675004060000000, 0.840019305000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.649362940000000, 0.827150330000000, 0.485271460000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.649362940000000, 0.827150330000000, 0.985271460000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.850637060000000, 0.327150330000000, 0.264728540000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.850637060000000, 0.327150330000000, 0.764728540000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 67 coordinates: [ 0.358195280000000, 0.509547820000000, 0.285675325000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 68 coordinates: [ 0.358195280000000, 0.509547820000000, 0.785675325000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 69 coordinates: [ 0.358195280000000, 0.490452180000000, 0.035675325000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.358195280000000, 0.490452180000000, 0.535675325000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 71 coordinates: [ 0.112866430000000, 0.840748200000000, 0.335487460000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 72 coordinates: [ 0.112866430000000, 0.840748200000000, 0.835487460000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 73 coordinates: [ 0.149362940000000, 0.672849670000000, 0.235271460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.149362940000000, 0.672849670000000, 0.735271460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 75 coordinates: [ 0.641804720000000, 0.509547820000000, 0.464324675000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 76 coordinates: [ 0.641804720000000, 0.509547820000000, 0.964324675000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 77 coordinates: [ 0.112866430000000, 0.159251800000000, 0.085487460000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.112866430000000, 0.159251800000000, 0.585487460000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 79 coordinates: [ 0.895062450000000, 0.175004060000000, 0.409980695000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 80 coordinates: [ 0.895062450000000, 0.175004060000000, 0.909980695000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 81 coordinates: [ 0.850637060000000, 0.672849670000000, 0.014728540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.850637060000000, 0.672849670000000, 0.514728540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.887133570000000, 0.159251800000000, 0.164512540000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 84 coordinates: [ 0.887133570000000, 0.159251800000000, 0.664512540000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 85 coordinates: [ 0.887133570000000, 0.840748200000000, 0.414512540000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.887133570000000, 0.840748200000000, 0.914512540000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.104937550000000, 0.824995940000000, 0.090019305000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 88 coordinates: [ 0.104937550000000, 0.824995940000000, 0.590019305000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 89 coordinates: [ 0.641804720000000, 0.490452180000000, 0.214324675000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.641804720000000, 0.490452180000000, 0.714324675000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.895062450000000, 0.824995940000000, 0.159980695000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 92 coordinates: [ 0.895062450000000, 0.824995940000000, 0.659980695000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 93 coordinates: [ 0.104937550000000, 0.175004060000000, 0.340019305000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.104937550000000, 0.175004060000000, 0.840019305000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.149362940000000, 0.327150330000000, 0.485271460000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 96 coordinates: [ 0.149362940000000, 0.327150330000000, 0.985271460000000 ] mass: 15.999400 reduced_to: 63displacements:- atom: 1 displacement: [ 0.0099999962894219, 0.0000000000000000, 0.0000086146124623 ] forces: - [ -0.0134363500000000, 0.0010145300000000, 0.0066591700000000 ] - [ 0.0001436100000000, 0.0005212200000000, -0.0000559600000000 ] - [ -0.0001491400000000, -0.0012294900000000, -0.0010356300000000 ] - [ -0.0001393000000000, 0.0001626700000000, -0.0010412500000000 ] - [ 0.0002224200000000, 0.0005212500000000, -0.0000096500000000 ] - [ -0.0000428200000000, 0.0005217800000000, 0.0000075200000000 ] - [ 0.0001181300000000, -0.0006427600000000, 0.0000769200000000 ] - [ 0.0001172200000000, -0.0004225700000000, 0.0000778600000000 ] - [ -0.0004300000000000, -0.0005931000000000, -0.0001153300000000 ] - [ 0.0005390300000000, 0.0004950000000000, 0.0000979700000000 ] - [ -0.0009659600000000, 0.0013584100000000, -0.0004004200000000 ] - [ 0.0000057800000000, 0.0002494300000000, -0.0001970200000000 ] - [ -0.0033873300000000, -0.0004208000000000, 0.0013321600000000 ] - [ 0.0002386600000000, -0.0004106800000000, -0.0002252200000000 ] - [ 0.0006212500000000, 0.0038673000000000, -0.0018444800000000 ] - [ -0.0000943700000000, -0.0005095100000000, -0.0007245900000000 ] - [ -0.0006300200000000, -0.0002576400000000, -0.0010177600000000 ] - [ 0.0001174100000000, -0.0046141100000000, -0.0021414200000000 ] - [ -0.0002012700000000, 0.0008141900000000, -0.0001535900000000 ] - [ -0.0001968000000000, -0.0000172100000000, -0.0001524000000000 ] - [ 0.0102692700000000, -0.0010106200000000, -0.0011457700000000 ] - [ -0.0005792200000000, 0.0001647400000000, 0.0008668800000000 ] - [ 0.0097512200000000, 0.0017993400000000, -0.0015111500000000 ] - [ -0.0011170200000000, 0.0005868000000000, 0.0005667800000000 ] - [ 0.0068510000000000, -0.0004395000000000, 0.0012729200000000 ] - [ -0.0003534300000000, -0.0004096800000000, 0.0003312000000000 ] - [ 0.0008022000000000, 0.0028367800000000, 0.0011376800000000 ] - [ 0.0006271800000000, -0.0009294400000000, 0.0008795100000000 ] - [ 0.0000943800000000, 0.0001520400000000, 0.0005880700000000 ] - [ 0.0002385700000000, -0.0036333500000000, 0.0008644700000000 ] - [ 0.0019148100000000, -0.0011196700000000, 0.0025960000000000 ] - [ 0.0019020800000000, 0.0019134200000000, 0.0026170700000000 ] - [ 0.0006110100000000, -0.0010140800000000, -0.0000872000000000 ] - [ -0.0004348800000000, -0.0000462200000000, -0.0002088100000000 ] - [ -0.0031795500000000, 0.0011292900000000, -0.0004786100000000 ] - [ -0.0000776200000000, 0.0008753700000000, -0.0003696100000000 ] - [ -0.0006706600000000, -0.0009444300000000, -0.0009247200000000 ] - [ -0.0001346800000000, -0.0005971300000000, -0.0003682300000000 ] - [ 0.0017463100000000, -0.0010269900000000, -0.0007580200000000 ] - [ 0.0003692500000000, -0.0001798900000000, -0.0000013300000000 ] - [ 0.0017778100000000, 0.0000881900000000, -0.0014248000000000 ] - [ 0.0004554100000000, 0.0000523400000000, 0.0002612200000000 ] - [ -0.0027042000000000, 0.0005254200000000, 0.0000008600000000 ] - [ 0.0003946300000000, 0.0007653800000000, 0.0001211100000000 ] - [ 0.0003422100000000, 0.0001690200000000, -0.0001082000000000 ] - [ 0.0007482900000000, 0.0003964600000000, -0.0003908300000000 ] - [ 0.0011107700000000, -0.0005809900000000, 0.0002275800000000 ] - [ 0.0006792200000000, -0.0004884400000000, 0.0000256300000000 ] - [ 0.0000854000000000, 0.0001925900000000, 0.0000371600000000 ] - [ 0.0013172800000000, 0.0002237900000000, -0.0015651400000000 ] - [ -0.0001152700000000, 0.0000587200000000, 0.0000016000000000 ] - [ -0.0005264000000000, 0.0002898800000000, 0.0002884300000000 ] - [ 0.0008546500000000, 0.0005570400000000, -0.0003349300000000 ] - [ -0.0004971600000000, -0.0003018600000000, 0.0003966600000000 ] - [ -0.0006732600000000, 0.0000677200000000, 0.0005519000000000 ] - [ -0.0002440000000000, 0.0007987700000000, 0.0005611200000000 ] - [ 0.0002973800000000, -0.0010814300000000, 0.0000821400000000 ] - [ -0.0001952800000000, -0.0007355700000000, -0.0004369700000000 ] - [ 0.0012627000000000, 0.0001531500000000, 0.0006271500000000 ] - [ 0.0008095400000000, 0.0008824500000000, 0.0006004800000000 ] - [ -0.0003728200000000, -0.0003918200000000, 0.0001673300000000 ] - [ -0.0008069800000000, -0.0004836000000000, -0.0000372500000000 ] - [ 0.0009980200000000, 0.0007356600000000, 0.0001498300000000 ] - [ -0.0000426700000000, -0.0002234700000000, 0.0000278600000000 ] - [ -0.0020200300000000, -0.0009901900000000, -0.0002583400000000 ] - [ 0.0000724300000000, -0.0002209200000000, -0.0000514300000000 ] - [ 0.0002750700000000, 0.0007587900000000, -0.0004066000000000 ] - [ -0.0002956100000000, 0.0008650800000000, -0.0002202500000000 ] - [ -0.0001713800000000, -0.0010783200000000, -0.0001864300000000 ] - [ -0.0002225200000000, -0.0004700600000000, -0.0000480900000000 ] - [ -0.0011035400000000, -0.0005788200000000, -0.0002669100000000 ] - [ 0.0005722100000000, -0.0002769300000000, -0.0004627500000000 ] - [ 0.0001738100000000, -0.0002410300000000, 0.0001370000000000 ] - [ 0.0000657100000000, 0.0002289900000000, -0.0000245800000000 ] - [ 0.0007468700000000, 0.0008894200000000, 0.0000818400000000 ] - [ 0.0001751400000000, 0.0007855300000000, 0.0002658400000000 ] - [ 0.0006922500000000, 0.0006868000000000, -0.0010603000000000 ] - [ -0.0008707500000000, -0.0002010600000000, -0.0002095800000000 ] - [ -0.0033298600000000, -0.0006246800000000, 0.0000015600000000 ] - [ 0.0008610600000000, -0.0004678400000000, -0.0001839500000000 ] - [ -0.0003155200000000, 0.0000271300000000, -0.0002507600000000 ] - [ -0.0001980900000000, 0.0004782600000000, -0.0000900800000000 ] - [ -0.0017357700000000, 0.0006603000000000, 0.0001947700000000 ] - [ -0.0001642900000000, -0.0002311700000000, -0.0006754700000000 ] - [ -0.0019566200000000, 0.0001121400000000, 0.0001108400000000 ] - [ -0.0002992000000000, -0.0002100000000000, -0.0000601500000000 ] - [ -0.0007557400000000, 0.0000267300000000, -0.0005244500000000 ] - [ -0.0011979600000000, 0.0008313200000000, -0.0004046900000000 ] - [ 0.0002497100000000, -0.0012219700000000, 0.0004407000000000 ] - [ 0.0002977900000000, -0.0006003500000000, 0.0003017200000000 ] - [ 0.0002809500000000, 0.0001140400000000, -0.0003517000000000 ] - [ 0.0007393600000000, 0.0009181800000000, -0.0004509900000000 ] - [ -0.0048315800000000, -0.0003392300000000, -0.0000743600000000 ] - [ -0.0006009100000000, -0.0005056100000000, -0.0002559900000000 ] - [ -0.0016237100000000, 0.0007237300000000, -0.0000308400000000 ] - [ 0.0004550700000000, -0.0000323400000000, 0.0001804900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0081759600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002464900000000, 0.0000000000000000 ] - [ -0.0006951900000000, -0.0006378800000000, 0.0014178700000000 ] - [ 0.0006951900000000, -0.0006378800000000, -0.0014178700000000 ] - [ 0.0000000000000000, 0.0013793400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007530900000000, 0.0000000000000000 ] - [ -0.0001104800000000, -0.0001709100000000, -0.0003112100000000 ] - [ 0.0001104800000000, -0.0001709100000000, 0.0003112100000000 ] - [ 0.0006905000000000, 0.0069695100000000, -0.0004190700000000 ] - [ 0.0005401600000000, 0.0011327400000000, 0.0001725900000000 ] - [ -0.0006905000000000, 0.0069695100000000, 0.0004190700000000 ] - [ -0.0005401600000000, 0.0011327400000000, -0.0001725900000000 ] - [ 0.0000000000000000, 0.0088017600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000872800000000, 0.0000000000000000 ] - [ 0.0035303400000000, 0.0017086700000000, -0.0046337500000000 ] - [ 0.0001788000000000, -0.0003055500000000, 0.0023545500000000 ] - [ -0.0001788000000000, -0.0003055500000000, -0.0023545500000000 ] - [ -0.0035303400000000, 0.0017086700000000, 0.0046337500000000 ] - [ -0.0005502500000000, 0.0023924700000000, -0.0004066100000000 ] - [ 0.0005502500000000, 0.0023924700000000, 0.0004066100000000 ] - [ -0.0015240900000000, -0.0029182000000000, 0.0018064400000000 ] - [ -0.0000263600000000, -0.0005350300000000, -0.0000467500000000 ] - [ 0.0015240900000000, -0.0029182000000000, -0.0018064400000000 ] - [ 0.0000263600000000, -0.0005350300000000, 0.0000467500000000 ] - [ 0.0000000000000000, -0.0028950700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009544700000000, 0.0000000000000000 ] - [ 0.0034672300000000, 0.0007727200000000, 0.0029854000000000 ] - [ -0.0002231600000000, -0.0002755800000000, -0.0008401900000000 ] - [ 0.0002231600000000, -0.0002755800000000, 0.0008401900000000 ] - [ -0.0034672300000000, 0.0007727200000000, -0.0029854000000000 ] - [ 0.0006769100000000, -0.0027006300000000, 0.0008421100000000 ] - [ -0.0006769100000000, -0.0027006300000000, -0.0008421100000000 ] - [ -0.0010557500000000, -0.0016880000000000, -0.0009673200000000 ] - [ -0.0002258800000000, -0.0004033100000000, 0.0000732500000000 ] - [ 0.0000914400000000, 0.0033769600000000, -0.0006679000000000 ] - [ -0.0002607700000000, 0.0013517100000000, -0.0002970700000000 ] - [ -0.0004188300000000, -0.0001580400000000, -0.0005296100000000 ] - [ 0.0001712400000000, 0.0009676100000000, 0.0004161000000000 ] - [ -0.0001807600000000, -0.0013008300000000, 0.0008929700000000 ] - [ 0.0005041300000000, -0.0003775000000000, -0.0004213100000000 ] - [ 0.0004210200000000, 0.0020412900000000, -0.0008661700000000 ] - [ 0.0000520800000000, 0.0006533400000000, -0.0002615900000000 ] - [ -0.0000914400000000, 0.0033769600000000, 0.0006679000000000 ] - [ 0.0002607700000000, 0.0013517100000000, 0.0002970700000000 ] - [ 0.0003366300000000, -0.0002901400000000, -0.0000060500000000 ] - [ -0.0001877600000000, -0.0009654400000000, 0.0003756700000000 ] - [ 0.0007621400000000, -0.0020731300000000, 0.0001692200000000 ] - [ 0.0007851000000000, -0.0007011000000000, 0.0000929800000000 ] - [ -0.0000520800000000, 0.0006533400000000, 0.0002615900000000 ] - [ -0.0004210200000000, 0.0020412900000000, 0.0008661700000000 ] - [ 0.0001877600000000, -0.0009654400000000, -0.0003756700000000 ] - [ -0.0003366300000000, -0.0002901400000000, 0.0000060500000000 ] - [ 0.0001807600000000, -0.0013008300000000, -0.0008929700000000 ] - [ -0.0005041300000000, -0.0003775000000000, 0.0004213100000000 ] - [ -0.0011177500000000, 0.0003410600000000, 0.0007042900000000 ] - [ -0.0004167000000000, 0.0000150500000000, -0.0020351600000000 ] - [ -0.0001712400000000, 0.0009676100000000, -0.0004161000000000 ] - [ 0.0004188300000000, -0.0001580400000000, 0.0005296100000000 ] - [ 0.0004167000000000, 0.0000150500000000, 0.0020351600000000 ] - [ 0.0011177500000000, 0.0003410600000000, -0.0007042900000000 ] - [ -0.0007621400000000, -0.0020731300000000, -0.0001692200000000 ] - [ -0.0007851000000000, -0.0007011000000000, -0.0000929800000000 ] - [ 0.0010557500000000, -0.0016880000000000, 0.0009673200000000 ] - [ 0.0002258800000000, -0.0004033100000000, -0.0000732500000000 ] - [ -0.0008323900000000, -0.0003522200000000, 0.0003902700000000 ] - [ -0.0003801700000000, 0.0000642000000000, -0.0004788800000000 ] - [ 0.0001603400000000, -0.0024209400000000, 0.0006814900000000 ] - [ -0.0001909300000000, 0.0003881000000000, -0.0002044400000000 ] - [ -0.0002321900000000, -0.0017966900000000, -0.0001349300000000 ] - [ -0.0002628000000000, -0.0025079300000000, -0.0011452300000000 ] - [ -0.0006972400000000, -0.0002295600000000, -0.0004766900000000 ] - [ 0.0003726300000000, -0.0001397600000000, 0.0000817400000000 ] - [ -0.0005628600000000, -0.0019175100000000, -0.0000632300000000 ] - [ 0.0003810600000000, -0.0002878000000000, 0.0003166700000000 ] - [ -0.0001603400000000, -0.0024209400000000, -0.0006814900000000 ] - [ 0.0001909300000000, 0.0003881000000000, 0.0002044400000000 ] - [ 0.0006099900000000, 0.0008977500000000, -0.0002217700000000 ] - [ 0.0012611600000000, 0.0013949500000000, -0.0009579200000000 ] - [ 0.0004265000000000, 0.0006165200000000, -0.0006721700000000 ] - [ 0.0007068100000000, -0.0002532100000000, -0.0000053000000000 ] - [ -0.0003810600000000, -0.0002878000000000, -0.0003166700000000 ] - [ 0.0005628600000000, -0.0019175100000000, 0.0000632300000000 ] - [ -0.0012611600000000, 0.0013949500000000, 0.0009579200000000 ] - [ -0.0006099900000000, 0.0008977500000000, 0.0002217700000000 ] - [ 0.0006972400000000, -0.0002295600000000, 0.0004766900000000 ] - [ -0.0003726300000000, -0.0001397600000000, -0.0000817400000000 ] - [ -0.0012630400000000, 0.0003657500000000, -0.0009153300000000 ] - [ -0.0005916000000000, 0.0003352700000000, 0.0004183600000000 ] - [ 0.0002628000000000, -0.0025079300000000, 0.0011452300000000 ] - [ 0.0002321900000000, -0.0017966900000000, 0.0001349300000000 ] - [ 0.0005916000000000, 0.0003352700000000, -0.0004183600000000 ] - [ 0.0012630400000000, 0.0003657500000000, 0.0009153300000000 ] - [ -0.0004265000000000, 0.0006165200000000, 0.0006721700000000 ] - [ -0.0007068100000000, -0.0002532100000000, 0.0000053000000000 ] - [ 0.0008323900000000, -0.0003522200000000, -0.0003902700000000 ] - [ 0.0003801700000000, 0.0000642000000000, 0.0004788800000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0124081800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007771800000000, 0.0000000000000000 ] - [ 0.0006949600000000, -0.0004385000000000, -0.0014154000000000 ] - [ -0.0006949600000000, -0.0004385000000000, 0.0014154000000000 ] - [ 0.0000000000000000, -0.0003586900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002682400000000, 0.0000000000000000 ] - [ 0.0001102200000000, -0.0009260900000000, 0.0003102100000000 ] - [ -0.0001102200000000, -0.0009260900000000, -0.0003102100000000 ] - [ -0.0001432000000000, -0.0062767100000000, 0.0007321400000000 ] - [ 0.0000003200000000, -0.0004078300000000, 0.0001211300000000 ] - [ 0.0001432000000000, -0.0062767100000000, -0.0007321400000000 ] - [ -0.0000003200000000, -0.0004078300000000, -0.0001211300000000 ] - [ 0.0000000000000000, -0.0096064700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009384400000000, 0.0000000000000000 ] - [ -0.0029582900000000, -0.0025655500000000, 0.0048840300000000 ] - [ 0.0003705100000000, -0.0005060400000000, -0.0020847400000000 ] - [ -0.0003705100000000, -0.0005060400000000, 0.0020847400000000 ] - [ 0.0029582900000000, -0.0025655500000000, -0.0048840300000000 ] - [ 0.0005576100000000, -0.0016247600000000, 0.0004002100000000 ] - [ -0.0005576100000000, -0.0016247600000000, -0.0004002100000000 ] - [ 0.0020911800000000, 0.0036535100000000, -0.0015300300000000 ] - [ 0.0005683500000000, 0.0012745400000000, 0.0003368200000000 ] - [ -0.0020911800000000, 0.0036535100000000, 0.0015300300000000 ] - [ -0.0005683500000000, 0.0012745400000000, -0.0003368200000000 ] - [ 0.0000000000000000, 0.0020881600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001067400000000, 0.0000000000000000 ] - [ -0.0029649700000000, -0.0015470600000000, -0.0027247400000000 ] - [ 0.0007709600000000, -0.0005213500000000, 0.0011300500000000 ] - [ -0.0007709600000000, -0.0005213500000000, -0.0011300500000000 ] - [ 0.0029649700000000, -0.0015470600000000, 0.0027247400000000 ] - [ -0.0006714800000000, 0.0034883900000000, -0.0008282200000000 ] - [ 0.0006714800000000, 0.0034883900000000, 0.0008282200000000 ] - [ 0.0006743700000000, 0.0013517200000000, 0.0007311900000000 ] - [ -0.0001689900000000, 0.0000934200000000, -0.0003115400000000 ] - [ -0.0005841800000000, -0.0017790400000000, 0.0001642800000000 ] - [ -0.0002291800000000, 0.0002709800000000, -0.0002152700000000 ] - [ -0.0000710900000000, -0.0015429400000000, 0.0000228600000000 ] - [ -0.0006620700000000, -0.0026790900000000, -0.0009268600000000 ] - [ 0.0010765000000000, 0.0008525500000000, -0.0012873700000000 ] - [ 0.0003714100000000, -0.0001463000000000, 0.0000423500000000 ] - [ -0.0000012800000000, -0.0017848900000000, 0.0010712100000000 ] - [ 0.0003415000000000, -0.0004253700000000, 0.0004889800000000 ] - [ 0.0005841800000000, -0.0017790400000000, -0.0001642800000000 ] - [ 0.0002291800000000, 0.0002709800000000, 0.0002152700000000 ] - [ 0.0005417800000000, 0.0007487700000000, -0.0003861300000000 ] - [ 0.0010752000000000, 0.0014349100000000, -0.0007707600000000 ] - [ 0.0007185000000000, 0.0011033400000000, -0.0001152500000000 ] - [ 0.0007055600000000, -0.0002868600000000, -0.0000404400000000 ] - [ -0.0003415000000000, -0.0004253700000000, -0.0004889800000000 ] - [ 0.0000012800000000, -0.0017848900000000, -0.0010712100000000 ] - [ -0.0010752000000000, 0.0014349100000000, 0.0007707600000000 ] - [ -0.0005417800000000, 0.0007487700000000, 0.0003861300000000 ] - [ -0.0010765000000000, 0.0008525500000000, 0.0012873700000000 ] - [ -0.0003714100000000, -0.0001463000000000, -0.0000423500000000 ] - [ -0.0003611600000000, 0.0005798200000000, -0.0007497200000000 ] - [ -0.0010612000000000, 0.0008995700000000, 0.0019582400000000 ] - [ 0.0006620700000000, -0.0026790900000000, 0.0009268600000000 ] - [ 0.0000710900000000, -0.0015429400000000, -0.0000228600000000 ] - [ 0.0010612000000000, 0.0008995700000000, -0.0019582400000000 ] - [ 0.0003611600000000, 0.0005798200000000, 0.0007497200000000 ] - [ -0.0007185000000000, 0.0011033400000000, 0.0001152500000000 ] - [ -0.0007055600000000, -0.0002868600000000, 0.0000404400000000 ] - [ -0.0006743700000000, 0.0013517200000000, -0.0007311900000000 ] - [ 0.0001689900000000, 0.0000934200000000, 0.0003115400000000 ] - [ 0.0004264200000000, 0.0000637500000000, -0.0006252400000000 ] - [ -0.0000042100000000, -0.0003690100000000, 0.0002468200000000 ] - [ -0.0006487700000000, 0.0040489800000000, -0.0011872400000000 ] - [ -0.0002926200000000, 0.0012459800000000, -0.0003005100000000 ] - [ -0.0002567900000000, 0.0001119500000000, -0.0003699400000000 ] - [ -0.0002203800000000, 0.0008097100000000, 0.0006407100000000 ] - [ 0.0015943000000000, -0.0002920200000000, 0.0000900900000000 ] - [ 0.0005105200000000, -0.0003872000000000, -0.0004732200000000 ] - [ 0.0009741000000000, 0.0021698300000000, 0.0003011500000000 ] - [ 0.0000150100000000, 0.0005335800000000, -0.0000860500000000 ] - [ 0.0006487700000000, 0.0040489800000000, 0.0011872400000000 ] - [ 0.0002926200000000, 0.0012459800000000, 0.0003005100000000 ] - [ 0.0002748200000000, -0.0004451700000000, -0.0001623600000000 ] - [ -0.0003928900000000, -0.0009520300000000, 0.0005777900000000 ] - [ 0.0010448200000000, -0.0016067500000000, 0.0007444600000000 ] - [ 0.0007687400000000, -0.0007371800000000, 0.0000604100000000 ] - [ -0.0000150100000000, 0.0005335800000000, 0.0000860500000000 ] - [ -0.0009741000000000, 0.0021698300000000, -0.0003011500000000 ] - [ 0.0003928900000000, -0.0009520300000000, -0.0005777900000000 ] - [ -0.0002748200000000, -0.0004451700000000, 0.0001623600000000 ] - [ -0.0015943000000000, -0.0002920200000000, -0.0000900900000000 ] - [ -0.0005105200000000, -0.0003872000000000, 0.0004732200000000 ] - [ -0.0002122300000000, 0.0005546300000000, 0.0008705300000000 ] - [ -0.0008896200000000, 0.0005854000000000, -0.0004732500000000 ] - [ 0.0002203800000000, 0.0008097100000000, -0.0006407100000000 ] - [ 0.0002567900000000, 0.0001119500000000, 0.0003699400000000 ] - [ 0.0008896200000000, 0.0005854000000000, 0.0004732500000000 ] - [ 0.0002122300000000, 0.0005546300000000, -0.0008705300000000 ] - [ -0.0010448200000000, -0.0016067500000000, -0.0007444600000000 ] - [ -0.0007687400000000, -0.0007371800000000, -0.0000604100000000 ] - [ -0.0004264200000000, 0.0000637500000000, 0.0006252400000000 ] - [ 0.0000042100000000, -0.0003690100000000, -0.0002468200000000 ]- atom: 1 displacement: [ -0.0038555636365046, 0.0000000000000000, 0.0092268428535910 ] forces: - [ 0.0117209500000000, 0.0011871400000000, -0.0156635200000000 ] - [ -0.0001112100000000, 0.0005205300000000, 0.0006850100000000 ] - [ -0.0009028200000000, 0.0010328700000000, 0.0021035000000000 ] - [ -0.0009104400000000, -0.0021263700000000, 0.0021239600000000 ] - [ -0.0000996300000000, 0.0005209600000000, -0.0004567400000000 ] - [ 0.0000193300000000, 0.0005201300000000, 0.0003836900000000 ] - [ 0.0000215000000000, -0.0007797200000000, 0.0000971800000000 ] - [ 0.0000212800000000, -0.0002927600000000, 0.0000956100000000 ] - [ -0.0000017200000000, -0.0012214300000000, -0.0016616500000000 ] - [ 0.0002902300000000, 0.0008733500000000, 0.0015787500000000 ] - [ -0.0005265000000000, 0.0019559400000000, -0.0019611300000000 ] - [ -0.0002422600000000, -0.0001496900000000, 0.0012555300000000 ] - [ 0.0030079300000000, -0.0004238400000000, -0.0031863600000000 ] - [ -0.0006953800000000, -0.0004144200000000, 0.0013183800000000 ] - [ -0.0010634700000000, -0.0058822900000000, 0.0009162700000000 ] - [ 0.0001720600000000, 0.0001829700000000, 0.0027529300000000 ] - [ -0.0003475700000000, -0.0009193000000000, 0.0024290000000000 ] - [ -0.0015982700000000, 0.0051698000000000, 0.0005877500000000 ] - [ -0.0000850800000000, -0.0000501500000000, 0.0001700300000000 ] - [ -0.0000786300000000, 0.0008450800000000, 0.0001646300000000 ] - [ -0.0065748100000000, 0.0010918600000000, -0.0030843100000000 ] - [ 0.0004525000000000, 0.0005156700000000, 0.0030408900000000 ] - [ -0.0070560400000000, -0.0003631300000000, -0.0033827900000000 ] - [ -0.0000716700000000, 0.0002049100000000, 0.0027195000000000 ] - [ -0.0021058700000000, -0.0004183000000000, -0.0045756700000000 ] - [ -0.0001770500000000, -0.0004206400000000, 0.0018667700000000 ] - [ 0.0016822000000000, 0.0017197400000000, -0.0008202000000000 ] - [ 0.0002643800000000, -0.0011075300000000, 0.0014688100000000 ] - [ -0.0002511400000000, 0.0003634800000000, 0.0011564200000000 ] - [ 0.0011468800000000, -0.0024714100000000, -0.0011492600000000 ] - [ 0.0014227700000000, 0.0001834100000000, 0.0017180600000000 ] - [ 0.0014300500000000, 0.0006040800000000, 0.0017092500000000 ] - [ -0.0005474600000000, -0.0010467000000000, 0.0006308300000000 ] - [ -0.0000118100000000, 0.0002290400000000, -0.0005930000000000 ] - [ 0.0016703300000000, 0.0001373700000000, 0.0013768500000000 ] - [ -0.0004773100000000, 0.0010944300000000, -0.0011380300000000 ] - [ -0.0004411400000000, -0.0012687200000000, -0.0009045100000000 ] - [ -0.0005071000000000, -0.0003144100000000, 0.0003330900000000 ] - [ -0.0009845900000000, 0.0009787400000000, 0.0017892000000000 ] - [ 0.0008914400000000, -0.0005194100000000, -0.0010928100000000 ] - [ -0.0014175600000000, -0.0002708200000000, 0.0033814300000000 ] - [ 0.0000297200000000, 0.0000262300000000, -0.0008030600000000 ] - [ 0.0021561600000000, 0.0015067300000000, 0.0018819100000000 ] - [ 0.0000043300000000, 0.0005513400000000, -0.0006391300000000 ] - [ 0.0006326400000000, 0.0001742500000000, -0.0006156300000000 ] - [ 0.0003686700000000, 0.0004588800000000, 0.0000607800000000 ] - [ 0.0008076300000000, -0.0003965400000000, 0.0011635100000000 ] - [ 0.0006701100000000, -0.0004942200000000, -0.0006723600000000 ] - [ -0.0003793500000000, 0.0002278400000000, -0.0010414600000000 ] - [ -0.0019653600000000, 0.0006219700000000, 0.0032760600000000 ] - [ -0.0004940100000000, -0.0000015600000000, 0.0004454500000000 ] - [ -0.0002441000000000, 0.0002927000000000, -0.0002060800000000 ] - [ -0.0018669700000000, -0.0014660900000000, 0.0022005200000000 ] - [ 0.0000254300000000, 0.0000274300000000, -0.0006989500000000 ] - [ -0.0004965700000000, 0.0009699100000000, -0.0009668400000000 ] - [ -0.0005927700000000, -0.0005522800000000, -0.0011441800000000 ] - [ -0.0000415800000000, -0.0013728900000000, 0.0008166900000000 ] - [ 0.0000387900000000, -0.0003927900000000, -0.0004065100000000 ] - [ 0.0008662200000000, 0.0014824100000000, -0.0010670700000000 ] - [ 0.0009581200000000, -0.0000345300000000, -0.0009044600000000 ] - [ -0.0006343800000000, -0.0005755300000000, 0.0010865200000000 ] - [ -0.0008079700000000, -0.0004762800000000, -0.0007344200000000 ] - [ -0.0001273500000000, 0.0007585700000000, 0.0008836700000000 ] - [ 0.0003562300000000, -0.0005387600000000, -0.0003712100000000 ] - [ 0.0013792500000000, 0.0011783900000000, 0.0005915000000000 ] - [ -0.0004238700000000, -0.0002091000000000, -0.0007514000000000 ] - [ -0.0005456800000000, 0.0006986400000000, 0.0004980300000000 ] - [ -0.0002517400000000, 0.0009406500000000, -0.0007285100000000 ] - [ -0.0002587200000000, -0.0004357500000000, -0.0006160700000000 ] - [ -0.0001744800000000, -0.0013329300000000, -0.0002063000000000 ] - [ 0.0001355100000000, -0.0000568500000000, 0.0014019100000000 ] - [ 0.0007832000000000, -0.0003812400000000, -0.0010598100000000 ] - [ -0.0002556500000000, -0.0005094700000000, 0.0003723500000000 ] - [ 0.0001714000000000, 0.0003621200000000, -0.0002162600000000 ] - [ -0.0000627200000000, 0.0009420500000000, 0.0010009700000000 ] - [ 0.0002302000000000, 0.0007108900000000, -0.0002265200000000 ] - [ 0.0003762900000000, 0.0005142100000000, -0.0016335900000000 ] - [ 0.0008624500000000, 0.0001604700000000, 0.0000313000000000 ] - [ 0.0021380000000000, -0.0005231100000000, 0.0023490200000000 ] - [ 0.0005546600000000, -0.0004645700000000, -0.0011150900000000 ] - [ -0.0002501500000000, -0.0001310900000000, -0.0004669500000000 ] - [ -0.0006363300000000, 0.0007813700000000, 0.0001472700000000 ] - [ -0.0000039500000000, 0.0002973000000000, 0.0004190500000000 ] - [ -0.0004972300000000, -0.0000545000000000, -0.0012306000000000 ] - [ -0.0007331200000000, -0.0004360500000000, 0.0018073300000000 ] - [ -0.0000694800000000, -0.0000982600000000, -0.0006781200000000 ] - [ -0.0009825600000000, 0.0001305000000000, -0.0005832100000000 ] - [ -0.0008397100000000, 0.0008701900000000, 0.0000084900000000 ] - [ 0.0003079100000000, -0.0003424000000000, 0.0002909400000000 ] - [ 0.0002232900000000, -0.0012391100000000, -0.0001153000000000 ] - [ 0.0006382700000000, 0.0000685000000000, 0.0001068300000000 ] - [ 0.0004655300000000, 0.0008087200000000, -0.0005421500000000 ] - [ 0.0006777800000000, -0.0004485200000000, 0.0022806800000000 ] - [ -0.0009163300000000, -0.0005067300000000, -0.0011795700000000 ] - [ 0.0017921600000000, -0.0014664800000000, 0.0008340500000000 ] - [ -0.0000251200000000, -0.0000950900000000, -0.0005173700000000 ]- atom: 9 displacement: [ 0.0099999962894219, 0.0000000000000000, 0.0000086146124623 ] forces: - [ -0.0007015400000000, 0.0009487900000000, -0.0005698400000000 ] - [ 0.0002650100000000, 0.0008053200000000, 0.0001621600000000 ] - [ -0.0003700200000000, -0.0004418600000000, -0.0002300600000000 ] - [ 0.0003672700000000, -0.0037593900000000, -0.0012649700000000 ] - [ 0.0100425500000000, -0.0012855800000000, -0.0032015900000000 ] - [ -0.0008547700000000, 0.0002341100000000, -0.0001282100000000 ] - [ 0.0003590200000000, -0.0000377900000000, 0.0001772900000000 ] - [ 0.0005134100000000, -0.0037608500000000, 0.0017686200000000 ] - [ -0.3707222200000000, -0.0388236300000000, -0.0867228300000000 ] - [ 0.0019929000000000, 0.0001384600000000, -0.0009858800000000 ] - [ -0.0411279000000000, 0.0018455500000000, 0.0690462400000000 ] - [ 0.0068716400000000, -0.0030504200000000, -0.0039024200000000 ] - [ -0.0086449900000000, 0.0112668800000000, -0.0041236800000000 ] - [ 0.0015794600000000, -0.0007755800000000, -0.0012066400000000 ] - [ -0.0007577900000000, -0.0005413100000000, 0.0001229300000000 ] - [ -0.0007409100000000, 0.0071096100000000, -0.0010330400000000 ] - [ -0.0003499600000000, -0.0006478200000000, -0.0004460300000000 ] - [ -0.0002779300000000, 0.0094203600000000, 0.0027670500000000 ] - [ 0.0016023300000000, -0.0015130500000000, -0.0014877600000000 ] - [ 0.0289226000000000, 0.0211105000000000, -0.0227136200000000 ] - [ 0.0013044200000000, 0.0037874600000000, 0.0000651500000000 ] - [ 0.0000356100000000, 0.0009188200000000, 0.0005279900000000 ] - [ -0.0000577500000000, 0.0024099300000000, -0.0008638100000000 ] - [ -0.0016907100000000, 0.0026124600000000, 0.0007179500000000 ] - [ 0.0111057800000000, 0.0029800200000000, -0.0053741700000000 ] - [ -0.0020718400000000, 0.0004344400000000, 0.0022070100000000 ] - [ 0.0051358000000000, -0.0091502000000000, 0.0021959900000000 ] - [ 0.0051351400000000, 0.0003871200000000, 0.0129444700000000 ] - [ 0.0004503800000000, -0.0011216700000000, 0.0018811100000000 ] - [ 0.0204007600000000, 0.0855358100000000, 0.0239924300000000 ] - [ 0.0006393600000000, -0.0007493500000000, -0.0000827700000000 ] - [ 0.0000268100000000, 0.0052864900000000, 0.0003650900000000 ] - [ 0.0041880600000000, 0.0048442900000000, -0.0067832000000000 ] - [ -0.0026284000000000, 0.0011817700000000, -0.0017761800000000 ] - [ -0.0014166300000000, -0.0018776000000000, 0.0018959400000000 ] - [ 0.0003225700000000, 0.0000169600000000, -0.0007224900000000 ] - [ -0.0003568200000000, -0.0002298100000000, -0.0004107800000000 ] - [ 0.0007166500000000, -0.0025385100000000, 0.0003003400000000 ] - [ 0.0019402600000000, -0.0013978700000000, -0.0001834600000000 ] - [ -0.0005877900000000, -0.0007783100000000, 0.0012922500000000 ] - [ 0.0005119800000000, -0.0003859900000000, 0.0003525900000000 ] - [ 0.0007255000000000, -0.0007767200000000, 0.0004389300000000 ] - [ -0.0018871400000000, -0.0015701900000000, 0.0001443300000000 ] - [ 0.0003974700000000, 0.0003546400000000, -0.0002397000000000 ] - [ -0.0001480300000000, 0.0001761100000000, 0.0001746600000000 ] - [ 0.0147338500000000, -0.0028384900000000, -0.0030645600000000 ] - [ 0.1221580400000000, -0.0034475900000000, 0.0123484700000000 ] - [ -0.0004132400000000, -0.0001329700000000, -0.0004422700000000 ] - [ -0.0002218900000000, -0.0001031400000000, -0.0001789000000000 ] - [ -0.0007827000000000, -0.0011853100000000, -0.0007954200000000 ] - [ 0.0002478800000000, 0.0016262400000000, 0.0065417900000000 ] - [ -0.0077556700000000, 0.0021335800000000, 0.0058943300000000 ] - [ 0.0029077100000000, 0.0009356400000000, 0.0004304300000000 ] - [ -0.0009698200000000, -0.0004452600000000, 0.0007626800000000 ] - [ -0.0006083500000000, 0.0005802000000000, 0.0002836900000000 ] - [ 0.0001078400000000, -0.0012782100000000, -0.0004529600000000 ] - [ -0.0002271000000000, 0.0000835600000000, 0.0001612700000000 ] - [ -0.0002118200000000, -0.0038357400000000, -0.0007391700000000 ] - [ 0.0011490200000000, 0.0002621900000000, -0.0002361800000000 ] - [ 0.0000720000000000, -0.0016475400000000, 0.0004288800000000 ] - [ 0.0621530400000000, 0.0016668800000000, -0.0212159900000000 ] - [ -0.0014667800000000, 0.0000508200000000, 0.0014222100000000 ] - [ 0.0427941400000000, -0.0118195300000000, 0.0053877100000000 ] - [ -0.0001229300000000, 0.0000538400000000, -0.0000150800000000 ] - [ -0.0001604000000000, -0.0000791700000000, 0.0001031600000000 ] - [ 0.0011743100000000, -0.0017494000000000, 0.0002130400000000 ] - [ 0.0066481800000000, -0.0069592300000000, -0.0043526300000000 ] - [ -0.0012937000000000, 0.0009788500000000, 0.0001815800000000 ] - [ -0.0001727400000000, -0.0001125100000000, 0.0002004800000000 ] - [ -0.0044627000000000, -0.0105140700000000, -0.0002547700000000 ] - [ -0.0048306500000000, 0.0022170700000000, 0.0026063200000000 ] - [ 0.0010843200000000, -0.0008157700000000, -0.0029182500000000 ] - [ -0.0065895900000000, 0.0035333900000000, -0.0101230200000000 ] - [ -0.0031591300000000, 0.0019821100000000, -0.0024918100000000 ] - [ 0.0232569700000000, -0.0043634900000000, 0.0057540500000000 ] - [ -0.0000687800000000, 0.0010415100000000, 0.0005121700000000 ] - [ 0.0004685400000000, 0.0002811600000000, -0.0002786800000000 ] - [ -0.0002454600000000, -0.0005887200000000, 0.0003885800000000 ] - [ 0.0004436700000000, -0.0012309800000000, 0.0001030900000000 ] - [ 0.0010079500000000, -0.0007968000000000, 0.0000286700000000 ] - [ -0.0004972800000000, 0.0001842800000000, -0.0002745200000000 ] - [ 0.1030104800000000, -0.0197782100000000, 0.0331901100000000 ] - [ -0.0010849900000000, 0.0002552800000000, 0.0009250600000000 ] - [ 0.0005975000000000, -0.0007786400000000, -0.0008418500000000 ] - [ -0.0076313300000000, -0.0089220500000000, 0.0069648000000000 ] - [ 0.0002824300000000, 0.0001773300000000, -0.0009150600000000 ] - [ -0.0013197000000000, 0.0013420300000000, -0.0017499400000000 ] - [ -0.0078157900000000, -0.0058592200000000, -0.0083432700000000 ] - [ 0.0004374500000000, -0.0000834500000000, 0.0007019300000000 ] - [ -0.0008081800000000, -0.0099935300000000, 0.0056458000000000 ] - [ -0.0003590000000000, 0.0016639100000000, -0.0006024600000000 ] - [ 0.0010800500000000, -0.0058613000000000, -0.0088741300000000 ] - [ -0.0010930300000000, -0.0010168300000000, -0.0000253700000000 ] - [ -0.0004917700000000, -0.0009054200000000, -0.0003902500000000 ] - [ -0.0013626000000000, -0.0022889000000000, -0.0007732500000000 ] - [ 0.0002521400000000, -0.0002107700000000, 0.0000820900000000 ]- atom: 9 displacement: [ -0.0099999962894219, 0.0000000000000000, -0.0000086146124623 ] forces: - [ 0.0007047000000000, 0.0001156800000000, 0.0005649700000000 ] - [ -0.0002689200000000, 0.0002562700000000, -0.0001563100000000 ] - [ 0.0003676600000000, -0.0006168800000000, 0.0002282400000000 ] - [ -0.0003615900000000, 0.0027180400000000, 0.0012774600000000 ] - [ -0.0099983800000000, 0.0023187500000000, 0.0031749100000000 ] - [ 0.0008508000000000, 0.0008205400000000, 0.0001270400000000 ] - [ -0.0003599900000000, -0.0010230900000000, -0.0001803900000000 ] - [ -0.0005208200000000, 0.0026898300000000, -0.0017635600000000 ] - [ 0.3714197000000000, 0.0393274900000000, 0.0867894200000000 ] - [ -0.0014711500000000, 0.0006003300000000, 0.0012947700000000 ] - [ 0.0408164100000000, -0.0011398700000000, -0.0698473600000000 ] - [ -0.0073831300000000, 0.0037697800000000, 0.0035863200000000 ] - [ 0.0088018100000000, -0.0120348100000000, 0.0042571300000000 ] - [ -0.0015776800000000, -0.0000448200000000, 0.0012039800000000 ] - [ 0.0012523200000000, -0.0002014600000000, 0.0002205400000000 ] - [ 0.0012715600000000, -0.0078203000000000, 0.0013422100000000 ] - [ -0.0001768100000000, -0.0000952700000000, 0.0001411900000000 ] - [ -0.0002148900000000, -0.0101912600000000, -0.0031004200000000 ] - [ -0.0016111700000000, 0.0023250300000000, 0.0014951700000000 ] - [ -0.0288716600000000, -0.0203195300000000, 0.0229709600000000 ] - [ -0.0007803100000000, -0.0030226400000000, 0.0002517700000000 ] - [ 0.0004932600000000, -0.0001640300000000, -0.0002156900000000 ] - [ -0.0004800300000000, -0.0016452100000000, 0.0005425600000000 ] - [ 0.0011592600000000, -0.0018500500000000, -0.0010323900000000 ] - [ -0.0110654400000000, -0.0037288500000000, 0.0053374400000000 ] - [ 0.0020676600000000, -0.0012430100000000, -0.0021983900000000 ] - [ -0.0046190300000000, 0.0084165000000000, -0.0019227600000000 ] - [ -0.0045964500000000, -0.0011338000000000, -0.0125854100000000 ] - [ -0.0009806000000000, 0.0003740500000000, -0.0022001900000000 ] - [ -0.0207779900000000, -0.0854534000000000, -0.0239057800000000 ] - [ -0.0006397100000000, 0.0015665500000000, 0.0000806100000000 ] - [ -0.0000325300000000, -0.0044536000000000, -0.0003641200000000 ] - [ -0.0045880600000000, -0.0050610400000000, 0.0065857800000000 ] - [ 0.0022658300000000, -0.0014160400000000, 0.0015361500000000 ] - [ 0.0009366100000000, 0.0035198000000000, -0.0023770200000000 ] - [ -0.0008031900000000, 0.0016296500000000, 0.0002295200000000 ] - [ -0.0001258800000000, -0.0014354900000000, -0.0000809300000000 ] - [ -0.0011811800000000, 0.0008683500000000, -0.0007853200000000 ] - [ -0.0010276700000000, 0.0008672900000000, -0.0002862300000000 ] - [ 0.0014518600000000, 0.0002889500000000, -0.0016712400000000 ] - [ -0.0001292200000000, 0.0006296200000000, -0.0001277200000000 ] - [ -0.0003546500000000, 0.0010063100000000, -0.0002106200000000 ] - [ 0.0023591900000000, 0.0031889700000000, 0.0003378100000000 ] - [ 0.0000796300000000, 0.0012898000000000, 0.0007264300000000 ] - [ 0.0010192600000000, 0.0003120100000000, -0.0005597000000000 ] - [ -0.0142475800000000, 0.0032305500000000, 0.0033270400000000 ] - [ -0.1271819100000000, 0.0026137500000000, -0.0155133500000000 ] - [ 0.0018711600000000, -0.0008196300000000, 0.0005024400000000 ] - [ -0.0001487500000000, 0.0003404900000000, -0.0000498100000000 ] - [ 0.0004116700000000, 0.0014291300000000, 0.0005729200000000 ] - [ -0.0011329600000000, -0.0011362000000000, -0.0061681300000000 ] - [ 0.0068041300000000, -0.0016242200000000, -0.0054944300000000 ] - [ -0.0038435400000000, -0.0014495000000000, -0.0000336100000000 ] - [ 0.0000967500000000, -0.0000397400000000, -0.0003809000000000 ] - [ -0.0008617500000000, 0.0003750600000000, -0.0003364700000000 ] - [ -0.0015960400000000, 0.0022284000000000, 0.0003867800000000 ] - [ 0.0006995100000000, -0.0017500400000000, 0.0003295200000000 ] - [ 0.0006853200000000, 0.0021705700000000, 0.0012212500000000 ] - [ 0.0003270300000000, 0.0006944300000000, 0.0003039000000000 ] - [ 0.0013832000000000, 0.0026056200000000, -0.0003801000000000 ] - [ -0.0635761100000000, -0.0025998200000000, 0.0208916900000000 ] - [ -0.0000039500000000, -0.0010051800000000, -0.0014922700000000 ] - [ -0.0424895000000000, 0.0111185000000000, -0.0052509300000000 ] - [ 0.0005003800000000, -0.0002920600000000, 0.0002479100000000 ] - [ -0.0002118600000000, -0.0001728000000000, -0.0003330500000000 ] - [ -0.0015365300000000, 0.0014906600000000, -0.0004366200000000 ] - [ -0.0071882700000000, 0.0086104100000000, 0.0038689900000000 ] - [ 0.0008104600000000, 0.0006804100000000, -0.0006722800000000 ] - [ -0.0003084300000000, -0.0015390100000000, -0.0006897800000000 ] - [ 0.0039656700000000, 0.0088902000000000, -0.0002732700000000 ] - [ 0.0057047000000000, -0.0027160000000000, -0.0029713400000000 ] - [ -0.0002176100000000, 0.0003311600000000, 0.0025300400000000 ] - [ 0.0069206600000000, -0.0032723400000000, 0.0103219000000000 ] - [ 0.0035127000000000, -0.0017275200000000, 0.0027098200000000 ] - [ -0.0228481600000000, 0.0061828800000000, -0.0052820400000000 ] - [ 0.0005468200000000, 0.0006144300000000, -0.0000227900000000 ] - [ 0.0003998800000000, 0.0002042400000000, -0.0001001400000000 ] - [ 0.0011096800000000, 0.0010665500000000, -0.0007691800000000 ] - [ 0.0010176500000000, 0.0002668800000000, -0.0000498200000000 ] - [ 0.0004506200000000, -0.0001627400000000, 0.0000343100000000 ] - [ 0.0001336300000000, 0.0000724100000000, 0.0000520600000000 ] - [ -0.0968255500000000, 0.0199050100000000, -0.0303552800000000 ] - [ 0.0002090600000000, 0.0002279200000000, -0.0005367900000000 ] - [ -0.0014674800000000, 0.0012595700000000, 0.0012251000000000 ] - [ 0.0067247700000000, 0.0083368700000000, -0.0065753700000000 ] - [ -0.0011576400000000, -0.0006665300000000, 0.0013008100000000 ] - [ -0.0001594000000000, -0.0003874500000000, 0.0016826900000000 ] - [ 0.0063785400000000, 0.0068317900000000, 0.0082719200000000 ] - [ 0.0000464200000000, -0.0015788100000000, -0.0002134000000000 ] - [ 0.0012737800000000, 0.0082721000000000, -0.0051381200000000 ] - [ 0.0018302600000000, -0.0007080800000000, 0.0006702700000000 ] - [ 0.0003863500000000, 0.0067706500000000, 0.0089348900000000 ] - [ -0.0003864400000000, 0.0000533700000000, -0.0000601200000000 ] - [ -0.0009775600000000, -0.0000552500000000, 0.0003122500000000 ] - [ 0.0017366300000000, 0.0020591500000000, 0.0010086000000000 ] - [ 0.0001102300000000, -0.0000354200000000, 0.0001414700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009778800000000, 0.0071514500000000, -0.0021335100000000 ] - [ 0.0001234600000000, 0.0012910500000000, 0.0006077100000000 ] - [ 0.0001222400000000, -0.0004311700000000, -0.0005499600000000 ] - [ -0.0042578300000000, 0.0016060700000000, 0.0042279200000000 ] - [ -0.0014088800000000, -0.0027605400000000, 0.0001952400000000 ] - [ -0.0002119000000000, -0.0003754200000000, 0.0000781000000000 ] - [ 0.0005447200000000, -0.0004088600000000, 0.0010261000000000 ] - [ -0.0032357600000000, 0.0006341300000000, -0.0036249100000000 ] - [ -0.0394381100000000, -0.2799455500000000, -0.0321440700000000 ] - [ 0.0000403600000000, -0.0012300500000000, 0.0015470400000000 ] - [ -0.0016767600000000, -0.0265696400000000, -0.0036010200000000 ] - [ 0.0031421300000000, -0.0037183600000000, -0.0004975000000000 ] - [ 0.0295488100000000, 0.0458594300000000, 0.0576916600000000 ] - [ 0.0000660200000000, -0.0010149800000000, -0.0000668400000000 ] - [ -0.0072032500000000, 0.0020884400000000, 0.0136312100000000 ] - [ 0.0004412500000000, 0.0020934200000000, -0.0071817900000000 ] - [ -0.0005396500000000, 0.0008043700000000, 0.0037624100000000 ] - [ 0.0095312000000000, 0.0085797500000000, -0.0110098900000000 ] - [ -0.0002705400000000, -0.0031432300000000, 0.0028144900000000 ] - [ 0.0120628600000000, -0.0010424900000000, -0.0179590300000000 ] - [ 0.0036711000000000, 0.0100201900000000, -0.0027967100000000 ] - [ 0.0008033900000000, 0.0031342200000000, 0.0015200700000000 ] - [ -0.0022884200000000, 0.0077485900000000, -0.0013705000000000 ] - [ -0.0024973500000000, 0.0047520800000000, 0.0020880300000000 ] - [ 0.0073481800000000, 0.0083674500000000, -0.0061350500000000 ] - [ -0.0021244300000000, 0.0015036000000000, 0.0031666700000000 ] - [ -0.0004822700000000, -0.0027186600000000, -0.0038858100000000 ] - [ 0.0090790000000000, -0.0027164300000000, 0.0069842600000000 ] - [ -0.0010175900000000, -0.0010314400000000, 0.0003353800000000 ] - [ 0.0855957800000000, 0.0151936500000000, 0.0379783100000000 ] - [ -0.0005311700000000, 0.0025985500000000, -0.0004930000000000 ] - [ 0.0038814000000000, 0.0107115900000000, 0.0075379800000000 ] - [ 0.0007756500000000, 0.0030745700000000, 0.0013915800000000 ] - [ -0.0007861000000000, 0.0017790800000000, -0.0012321800000000 ] - [ -0.0005139600000000, -0.0038675100000000, 0.0019904300000000 ] - [ 0.0000222900000000, -0.0008345200000000, -0.0011654200000000 ] - [ -0.0001671600000000, -0.0015725400000000, -0.0004790400000000 ] - [ -0.0074967100000000, -0.0148721000000000, -0.0078978900000000 ] - [ 0.0072234800000000, -0.0120367800000000, -0.0176653000000000 ] - [ 0.0003766200000000, -0.0002658700000000, 0.0002547300000000 ] - [ 0.0024441600000000, -0.0040850300000000, -0.0003282600000000 ] - [ 0.0009553700000000, -0.0026150300000000, 0.0011013000000000 ] - [ -0.0010473700000000, -0.0043385000000000, 0.0003719400000000 ] - [ 0.0001688200000000, -0.0007079900000000, -0.0007352300000000 ] - [ 0.0012155500000000, 0.0014275600000000, -0.0016281000000000 ] - [ 0.0016328600000000, 0.0198224400000000, 0.0029183600000000 ] - [ 0.0025479000000000, 0.0293015500000000, 0.0031970200000000 ] - [ 0.0001990700000000, 0.0002408600000000, -0.0010197200000000 ] - [ -0.0005742100000000, -0.0012083400000000, -0.0010848300000000 ] - [ -0.0023562700000000, -0.0049552300000000, 0.0004450800000000 ] - [ 0.0000428200000000, 0.0021167500000000, 0.0006738600000000 ] - [ -0.0037242700000000, 0.0028081400000000, 0.0033166300000000 ] - [ -0.0123534000000000, -0.0118983500000000, 0.0013562700000000 ] - [ -0.0003014200000000, -0.0002986800000000, -0.0002489900000000 ] - [ -0.0002041100000000, 0.0001295800000000, -0.0012897700000000 ] - [ -0.0024943200000000, -0.0025781300000000, 0.0057044100000000 ] - [ 0.0005503600000000, -0.0021281000000000, 0.0012766300000000 ] - [ -0.0012127500000000, -0.0033188200000000, -0.0014759900000000 ] - [ 0.0008371100000000, -0.0002356500000000, -0.0041723200000000 ] - [ -0.0006590700000000, -0.0006727400000000, 0.0020708800000000 ] - [ 0.0016930400000000, 0.0291688500000000, 0.0025910400000000 ] - [ -0.0008997700000000, 0.0003546000000000, 0.0001105100000000 ] - [ -0.0176029500000000, 0.0946998400000000, 0.0018318900000000 ] - [ 0.0003726800000000, 0.0004380800000000, -0.0000180000000000 ] - [ 0.0017825000000000, -0.0021932300000000, -0.0007377200000000 ] - [ 0.0004747800000000, -0.0020411700000000, 0.0010352900000000 ] - [ -0.0062677900000000, 0.0116156800000000, -0.0121438400000000 ] - [ -0.0005438600000000, 0.0021867700000000, -0.0001891400000000 ] - [ -0.0002842300000000, -0.0000692000000000, -0.0011020700000000 ] - [ -0.0037669600000000, 0.0002934100000000, 0.0042091600000000 ] - [ -0.0030594000000000, 0.0008289700000000, 0.0042706400000000 ] - [ 0.0013997600000000, -0.0012118500000000, -0.0046612900000000 ] - [ -0.0004355700000000, 0.0043513400000000, 0.0000402100000000 ] - [ -0.0023596800000000, 0.0034013700000000, -0.0015432000000000 ] - [ -0.0131361000000000, 0.0297857900000000, -0.0214745800000000 ] - [ 0.0002512300000000, 0.0015744600000000, 0.0000873000000000 ] - [ 0.0003500200000000, -0.0005714300000000, -0.0002526300000000 ] - [ -0.0030219000000000, -0.0043549600000000, 0.0012506300000000 ] - [ 0.0009705100000000, -0.0030664000000000, 0.0014726400000000 ] - [ 0.0009554400000000, -0.0013438000000000, -0.0002354500000000 ] - [ 0.0001186100000000, 0.0010204800000000, -0.0001478400000000 ] - [ -0.0145924300000000, 0.0467202100000000, -0.0027964500000000 ] - [ 0.0002877100000000, -0.0012131200000000, -0.0002162500000000 ] - [ 0.0012011000000000, -0.0031090500000000, -0.0029513900000000 ] - [ -0.0133261400000000, -0.0041761500000000, 0.0074274600000000 ] - [ 0.0004433400000000, 0.0001009600000000, -0.0009065800000000 ] - [ -0.0004381800000000, 0.0007830700000000, 0.0002035500000000 ] - [ -0.0014003400000000, 0.0027716500000000, 0.0007728700000000 ] - [ 0.0005233200000000, 0.0019518300000000, -0.0023292900000000 ] - [ 0.0000663200000000, 0.0018230100000000, 0.0009646300000000 ] - [ 0.0006513800000000, 0.0009480100000000, 0.0007472500000000 ] - [ -0.0090130200000000, 0.0020376500000000, -0.0115043900000000 ] - [ -0.0014850600000000, -0.0026430300000000, -0.0000637300000000 ] - [ -0.0007573000000000, -0.0014649200000000, -0.0010737700000000 ] - [ -0.0018729400000000, -0.0035613400000000, 0.0008740500000000 ] - [ -0.0002192000000000, -0.0010782200000000, -0.0009305500000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009789400000000, -0.0060829800000000, 0.0021353700000000 ] - [ -0.0001236200000000, -0.0002349300000000, -0.0006070000000000 ] - [ -0.0001226500000000, -0.0006304400000000, 0.0005474000000000 ] - [ 0.0042430300000000, -0.0026614400000000, -0.0042073300000000 ] - [ 0.0014105400000000, 0.0038340800000000, -0.0001945300000000 ] - [ 0.0002097300000000, 0.0014343900000000, -0.0000813300000000 ] - [ -0.0005471800000000, -0.0006479600000000, -0.0010310900000000 ] - [ 0.0032511100000000, -0.0016979500000000, 0.0036454700000000 ] - [ 0.0386543000000000, 0.2783178200000000, 0.0305994300000000 ] - [ 0.0004901300000000, 0.0019725000000000, -0.0012399400000000 ] - [ 0.0013076400000000, 0.0273938500000000, 0.0035958800000000 ] - [ -0.0036559200000000, 0.0044655800000000, 0.0001308700000000 ] - [ -0.0296509100000000, -0.0472743400000000, -0.0579580900000000 ] - [ -0.0000627200000000, 0.0002043800000000, 0.0000575400000000 ] - [ 0.0077508200000000, -0.0028267100000000, -0.0133691500000000 ] - [ 0.0000852600000000, -0.0028012900000000, 0.0075309500000000 ] - [ 0.0000168300000000, -0.0015462500000000, -0.0040923400000000 ] - [ -0.0100965500000000, -0.0093160500000000, 0.0107376900000000 ] - [ 0.0002530900000000, 0.0039878100000000, -0.0028117400000000 ] - [ -0.0119985700000000, 0.0020686400000000, 0.0180182900000000 ] - [ -0.0031533300000000, -0.0092763800000000, 0.0031265700000000 ] - [ -0.0002781100000000, -0.0023859400000000, -0.0012114400000000 ] - [ 0.0017669100000000, -0.0070044700000000, 0.0010474400000000 ] - [ 0.0019715000000000, -0.0040025400000000, -0.0023972400000000 ] - [ -0.0073144800000000, -0.0091513100000000, 0.0061122600000000 ] - [ 0.0021263600000000, -0.0023242700000000, -0.0031607200000000 ] - [ 0.0010166800000000, 0.0019462200000000, 0.0041828700000000 ] - [ -0.0084849700000000, 0.0019408000000000, -0.0066772800000000 ] - [ 0.0004866700000000, 0.0002725900000000, -0.0006410800000000 ] - [ -0.0853151100000000, -0.0157143500000000, -0.0378273600000000 ] - [ 0.0005337100000000, -0.0017944600000000, 0.0004869900000000 ] - [ -0.0038595700000000, -0.0098864500000000, -0.0075167700000000 ] - [ -0.0011790500000000, -0.0032864900000000, -0.0016301200000000 ] - [ 0.0004120500000000, -0.0020424400000000, 0.0010100600000000 ] - [ 0.0000287200000000, 0.0055403700000000, -0.0024913800000000 ] - [ -0.0005068600000000, 0.0024944600000000, 0.0006624100000000 ] - [ -0.0003133600000000, -0.0000791900000000, -0.0000136400000000 ] - [ 0.0070107600000000, 0.0132379300000000, 0.0073935700000000 ] - [ -0.0063272300000000, 0.0115626200000000, 0.0172793900000000 ] - [ 0.0004861300000000, -0.0002158400000000, -0.0006423300000000 ] - [ -0.0020504800000000, 0.0043414000000000, 0.0005722400000000 ] - [ -0.0005703400000000, 0.0028680200000000, -0.0008738900000000 ] - [ 0.0015311300000000, 0.0059906000000000, 0.0001244100000000 ] - [ 0.0003113900000000, 0.0023654500000000, 0.0012317500000000 ] - [ -0.0003345900000000, -0.0009447900000000, 0.0012260600000000 ] - [ -0.0006320800000000, -0.0193656900000000, -0.0035785700000000 ] - [ -0.0004597700000000, -0.0302875600000000, -0.0027791500000000 ] - [ 0.0012780500000000, -0.0011947700000000, 0.0010954600000000 ] - [ 0.0001816800000000, 0.0014793100000000, 0.0008555300000000 ] - [ 0.0019943800000000, 0.0052236300000000, -0.0006754800000000 ] - [ -0.0009126900000000, -0.0016576900000000, -0.0003429200000000 ] - [ 0.0027710600000000, -0.0023196600000000, -0.0028652700000000 ] - [ 0.0114512600000000, 0.0114159300000000, -0.0009639600000000 ] - [ -0.0005758600000000, -0.0001898800000000, 0.0006473200000000 ] - [ -0.0012568400000000, 0.0008202500000000, 0.0012282700000000 ] - [ 0.0010393100000000, 0.0035402500000000, -0.0058068600000000 ] - [ -0.0000709900000000, 0.0004700600000000, -0.0007773700000000 ] - [ 0.0016878700000000, 0.0016726700000000, 0.0019681700000000 ] - [ 0.0006149500000000, 0.0011871100000000, 0.0042460600000000 ] - [ 0.0021271300000000, 0.0016213700000000, -0.0020236400000000 ] - [ -0.0032655500000000, -0.0301624700000000, -0.0022131100000000 ] - [ -0.0005701300000000, -0.0013089300000000, -0.0001506100000000 ] - [ 0.0183528700000000, -0.0877883900000000, -0.0003433000000000 ] - [ 0.0000072200000000, -0.0007126700000000, 0.0002480000000000 ] - [ -0.0021617900000000, 0.0019117400000000, 0.0005183200000000 ] - [ -0.0008557800000000, 0.0017667100000000, -0.0012687900000000 ] - [ 0.0057947200000000, -0.0100396600000000, 0.0116866900000000 ] - [ 0.0000612500000000, -0.0005382000000000, -0.0003026600000000 ] - [ -0.0001974000000000, -0.0015998700000000, 0.0006035900000000 ] - [ 0.0032903200000000, -0.0020255400000000, -0.0047603700000000 ] - [ 0.0039367500000000, -0.0013129300000000, -0.0046590100000000 ] - [ -0.0005460900000000, 0.0007401800000000, 0.0042797300000000 ] - [ 0.0007969800000000, -0.0040786900000000, 0.0001538300000000 ] - [ 0.0027395500000000, -0.0031478400000000, 0.0017847700000000 ] - [ 0.0139561300000000, -0.0326346900000000, 0.0218723400000000 ] - [ 0.0002331400000000, 0.0000881500000000, 0.0004167600000000 ] - [ 0.0005180400000000, 0.0010485600000000, -0.0001373200000000 ] - [ 0.0039080800000000, 0.0048505300000000, -0.0016456100000000 ] - [ 0.0004934500000000, 0.0021115700000000, -0.0014344400000000 ] - [ 0.0005059900000000, 0.0003867300000000, 0.0003048900000000 ] - [ -0.0005178700000000, -0.0007626600000000, -0.0000877600000000 ] - [ 0.0134244900000000, -0.0464484200000000, 0.0022257700000000 ] - [ -0.0011672300000000, 0.0016998300000000, 0.0006182500000000 ] - [ -0.0020835300000000, 0.0035981200000000, 0.0033494400000000 ] - [ 0.0123788900000000, 0.0036750500000000, -0.0070602500000000 ] - [ -0.0013124500000000, -0.0005782400000000, 0.0012972600000000 ] - [ -0.0010235400000000, 0.0001728900000000, -0.0002536500000000 ] - [ -0.0000735900000000, -0.0018024700000000, -0.0008354400000000 ] - [ -0.0000398600000000, -0.0036226600000000, 0.0028383400000000 ] - [ 0.0004085900000000, -0.0035629700000000, -0.0004452900000000 ] - [ 0.0008256300000000, 0.0000089600000000, -0.0006662800000000 ] - [ 0.0103757100000000, -0.0010661700000000, 0.0115411200000000 ] - [ 0.0000045800000000, 0.0016886300000000, -0.0000136500000000 ] - [ -0.0006986300000000, 0.0005072700000000, 0.0010081400000000 ] - [ 0.0022656100000000, 0.0033038800000000, -0.0006420600000000 ] - [ 0.0006101800000000, 0.0008091000000000, 0.0011656500000000 ]- atom: 9 displacement: [ -0.0038555636365046, 0.0000000000000000, 0.0092268428535910 ] forces: - [ 0.0000439500000000, -0.0001595400000000, -0.0016973000000000 ] - [ -0.0001394400000000, 0.0004428900000000, 0.0013357900000000 ] - [ -0.0006481600000000, -0.0026073600000000, 0.0023447200000000 ] - [ -0.0019783400000000, 0.0051317100000000, 0.0004662600000000 ] - [ -0.0050700600000000, 0.0027615100000000, -0.0025272600000000 ] - [ 0.0010054400000000, 0.0004591300000000, 0.0032135000000000 ] - [ 0.0005511500000000, 0.0001900000000000, 0.0015265300000000 ] - [ 0.0007371200000000, -0.0019287200000000, -0.0012909200000000 ] - [ 0.0640676200000000, -0.0129766500000000, -0.2855561500000000 ] - [ -0.0014661000000000, 0.0017541200000000, 0.0124839000000000 ] - [ 0.0792014400000000, 0.0031055600000000, 0.0579890300000000 ] - [ -0.0065043100000000, 0.0019952500000000, 0.0170549700000000 ] - [ 0.0043970500000000, 0.0255073400000000, -0.0089551600000000 ] - [ -0.0031310000000000, -0.0011729200000000, 0.0077104700000000 ] - [ -0.0004496700000000, 0.0064610400000000, 0.0009966000000000 ] - [ 0.0006084700000000, -0.0157474500000000, 0.0014124800000000 ] - [ -0.0005137000000000, 0.0033469500000000, 0.0062139300000000 ] - [ 0.0024812600000000, -0.0142528800000000, -0.0104924400000000 ] - [ -0.0093387600000000, 0.0088290100000000, 0.0135824600000000 ] - [ -0.0526565100000000, -0.0441141900000000, 0.0243007000000000 ] - [ -0.0002184700000000, -0.0036794900000000, -0.0050482600000000 ] - [ 0.0006947900000000, 0.0014344800000000, 0.0052123500000000 ] - [ -0.0009946700000000, 0.0007060600000000, -0.0031399500000000 ] - [ 0.0010913900000000, -0.0025484900000000, 0.0028991100000000 ] - [ 0.0001333100000000, -0.0047121000000000, -0.0032516900000000 ] - [ -0.0014896800000000, 0.0002088700000000, 0.0043448400000000 ] - [ 0.0101367800000000, -0.0033136400000000, 0.0047158500000000 ] - [ 0.0002866500000000, 0.0030527000000000, 0.0005825300000000 ] - [ 0.0013296800000000, 0.0003590700000000, 0.0068290300000000 ] - [ 0.0138009500000000, 0.0015356400000000, -0.0164847000000000 ] - [ 0.0001845500000000, -0.0016783600000000, 0.0034747000000000 ] - [ 0.0004981300000000, 0.0012634800000000, -0.0020042900000000 ] - [ -0.0132386000000000, 0.0068150500000000, -0.0057877600000000 ] - [ 0.0016926500000000, -0.0023433600000000, -0.0013255800000000 ] - [ -0.0001322400000000, 0.0023683700000000, 0.0004226800000000 ] - [ -0.0005551500000000, 0.0008866000000000, -0.0015905600000000 ] - [ -0.0006179300000000, -0.0004303200000000, -0.0018703300000000 ] - [ -0.0004718600000000, -0.0013989800000000, 0.0010676000000000 ] - [ -0.0002876600000000, -0.0010205900000000, 0.0029004800000000 ] - [ 0.0030619600000000, 0.0008029000000000, -0.0045478800000000 ] - [ 0.0002035600000000, -0.0001516200000000, 0.0005271200000000 ] - [ -0.0001311400000000, 0.0012189200000000, -0.0007499300000000 ] - [ 0.0011333800000000, 0.0033012900000000, 0.0027359000000000 ] - [ -0.0000133700000000, 0.0003590000000000, -0.0016169500000000 ] - [ 0.0044053900000000, 0.0010809300000000, -0.0061969400000000 ] - [ -0.0058725500000000, 0.0113356500000000, 0.0491999600000000 ] - [ -0.0250495400000000, -0.0003298700000000, 0.0403403200000000 ] - [ 0.0013703300000000, -0.0006453000000000, -0.0043506300000000 ] - [ -0.0003162300000000, -0.0002519000000000, -0.0016971900000000 ] - [ -0.0001433700000000, 0.0012221400000000, 0.0021109500000000 ] - [ 0.0028847900000000, -0.0050241900000000, -0.0175393500000000 ] - [ 0.0170078600000000, -0.0018446900000000, -0.0153230800000000 ] - [ -0.0054715300000000, -0.0034579300000000, 0.0071951400000000 ] - [ 0.0018768600000000, 0.0005975600000000, -0.0038723600000000 ] - [ -0.0004696500000000, -0.0008008100000000, -0.0024332000000000 ] - [ -0.0015153600000000, 0.0032173600000000, 0.0033930000000000 ] - [ -0.0014254700000000, 0.0029939700000000, -0.0020365700000000 ] - [ 0.0001318100000000, -0.0021484400000000, 0.0005616700000000 ] - [ 0.0005786500000000, -0.0009420200000000, -0.0015757800000000 ] - [ 0.0014657700000000, 0.0035934000000000, 0.0006100900000000 ] - [ -0.0533828300000000, -0.0039229500000000, 0.0696394400000000 ] - [ -0.0003148100000000, -0.0010073300000000, -0.0062957600000000 ] - [ -0.0105207100000000, 0.0110313500000000, 0.0267918100000000 ] - [ 0.0002705400000000, -0.0007935100000000, -0.0023199200000000 ] - [ 0.0005776600000000, -0.0020065800000000, 0.0004564100000000 ] - [ -0.0018044300000000, 0.0033904500000000, -0.0014217200000000 ] - [ -0.0067301800000000, -0.0130936800000000, 0.0019402200000000 ] - [ 0.0003950300000000, 0.0031999700000000, -0.0040139800000000 ] - [ -0.0002567100000000, -0.0049588000000000, -0.0042473100000000 ] - [ 0.0076109700000000, 0.0170872300000000, 0.0072072400000000 ] - [ -0.0027972600000000, 0.0021224400000000, 0.0024382500000000 ] - [ 0.0019794800000000, -0.0015285600000000, -0.0026808000000000 ] - [ -0.0009678900000000, -0.0005734100000000, 0.0015603500000000 ] - [ 0.0026649400000000, -0.0013545900000000, -0.0014547800000000 ] - [ -0.0048026800000000, -0.0077183000000000, 0.0226172900000000 ] - [ 0.0002587100000000, -0.0000626400000000, -0.0029238700000000 ] - [ 0.0012954600000000, 0.0008337200000000, -0.0024435700000000 ] - [ -0.0001366200000000, 0.0002950200000000, 0.0014798900000000 ] - [ 0.0013539300000000, -0.0000059200000000, 0.0025614000000000 ] - [ 0.0002462800000000, -0.0002772800000000, -0.0024397500000000 ] - [ -0.0004864200000000, -0.0007614500000000, -0.0029382500000000 ] - [ -0.0076714200000000, 0.0037247700000000, 0.0276030400000000 ] - [ -0.0005380600000000, 0.0006185900000000, -0.0000761700000000 ] - [ -0.0009951300000000, 0.0006776300000000, 0.0004580600000000 ] - [ -0.0028531800000000, 0.0000559000000000, 0.0062098000000000 ] - [ 0.0008451500000000, 0.0002130200000000, -0.0032369200000000 ] - [ -0.0027100500000000, 0.0007970300000000, -0.0043239500000000 ] - [ -0.0002433200000000, 0.0007953500000000, 0.0038085600000000 ] - [ 0.0019495900000000, -0.0066373200000000, -0.0023565700000000 ] - [ 0.0032381600000000, 0.0185541300000000, -0.0097867200000000 ] - [ 0.0004027700000000, 0.0009267100000000, -0.0017469900000000 ] - [ -0.0023927700000000, -0.0005035400000000, 0.0016922800000000 ] - [ -0.0003950700000000, -0.0001325400000000, 0.0021065600000000 ] - [ -0.0012835400000000, -0.0001549800000000, -0.0020459500000000 ] - [ 0.0016327100000000, 0.0034827200000000, 0.0030315700000000 ] - [ -0.0001905400000000, -0.0009688400000000, -0.0016416400000000 ]- atom: 9 displacement: [ 0.0038555636365046, 0.0000000000000000, -0.0092268428535910 ] forces: - [ -0.0000415600000000, 0.0012123400000000, 0.0017011800000000 ] - [ 0.0001387600000000, 0.0006112300000000, -0.0013351600000000 ] - [ 0.0006495400000000, 0.0015512300000000, -0.0023477200000000 ] - [ 0.0019692900000000, -0.0061561100000000, -0.0004690000000000 ] - [ 0.0050906100000000, -0.0017140100000000, 0.0025314500000000 ] - [ -0.0010011600000000, 0.0005960800000000, -0.0032065100000000 ] - [ -0.0005496500000000, -0.0012476800000000, -0.0015267900000000 ] - [ -0.0007380000000000, 0.0008715100000000, 0.0012754000000000 ] - [ -0.0625984500000000, 0.0147413700000000, 0.2885868000000000 ] - [ 0.0019986300000000, -0.0009969100000000, -0.0121610800000000 ] - [ -0.0804488700000000, -0.0023915200000000, -0.0590208000000000 ] - [ 0.0059376100000000, -0.0012232200000000, -0.0173207200000000 ] - [ -0.0043727300000000, -0.0263210100000000, 0.0091623900000000 ] - [ 0.0031230800000000, 0.0003567900000000, -0.0076941100000000 ] - [ 0.0009636700000000, -0.0072313600000000, -0.0006519500000000 ] - [ -0.0000694700000000, 0.0149312000000000, -0.0011037000000000 ] - [ -0.0000193100000000, -0.0041036000000000, -0.0065106300000000 ] - [ -0.0029766200000000, 0.0133945000000000, 0.0101218000000000 ] - [ 0.0093296600000000, -0.0079998700000000, -0.0135794300000000 ] - [ 0.0522866100000000, 0.0447409300000000, -0.0238143800000000 ] - [ 0.0007436400000000, 0.0044086400000000, 0.0053537700000000 ] - [ -0.0001631400000000, -0.0006809600000000, -0.0048988000000000 ] - [ 0.0004597400000000, 0.0000403000000000, 0.0028277500000000 ] - [ -0.0016094500000000, 0.0032912700000000, -0.0032141800000000 ] - [ -0.0001307100000000, 0.0038957000000000, 0.0032441100000000 ] - [ 0.0014945000000000, -0.0010277700000000, -0.0043440300000000 ] - [ -0.0096552600000000, 0.0025421700000000, -0.0044103800000000 ] - [ 0.0002414300000000, -0.0037922700000000, -0.0002975400000000 ] - [ -0.0018634500000000, -0.0011006600000000, -0.0071344000000000 ] - [ -0.0145559100000000, -0.0025088500000000, 0.0159681800000000 ] - [ -0.0001858800000000, 0.0024966800000000, -0.0034778200000000 ] - [ -0.0005014700000000, -0.0004559400000000, 0.0019740700000000 ] - [ 0.0129298400000000, -0.0070400600000000, 0.0055672700000000 ] - [ -0.0020573400000000, 0.0020646100000000, 0.0011019300000000 ] - [ -0.0003501800000000, -0.0006990700000000, -0.0009286600000000 ] - [ 0.0000711100000000, 0.0007692100000000, 0.0010901300000000 ] - [ 0.0001352300000000, -0.0012249400000000, 0.0013678900000000 ] - [ 0.0000128700000000, -0.0002211200000000, -0.0015409200000000 ] - [ 0.0011838300000000, 0.0005160700000000, -0.0033492200000000 ] - [ -0.0021840100000000, -0.0012813600000000, 0.0041489400000000 ] - [ 0.0002020800000000, 0.0004083400000000, -0.0002947300000000 ] - [ 0.0005224500000000, -0.0009414900000000, 0.0009813500000000 ] - [ -0.0006513200000000, -0.0016488600000000, -0.0022401200000000 ] - [ 0.0004982700000000, 0.0012962400000000, 0.0021146600000000 ] - [ -0.0035287400000000, -0.0005985800000000, 0.0058012900000000 ] - [ 0.0044418300000000, -0.0115157200000000, -0.0449663400000000 ] - [ 0.0272817200000000, -0.0006458400000000, -0.0397731400000000 ] - [ 0.0001037900000000, -0.0003115300000000, 0.0044054400000000 ] - [ -0.0000578700000000, 0.0005308500000000, 0.0014680900000000 ] - [ -0.0002320200000000, -0.0009434800000000, -0.0023290600000000 ] - [ -0.0037641100000000, 0.0054950700000000, 0.0178372800000000 ] - [ -0.0178871600000000, 0.0023396700000000, 0.0156589400000000 ] - [ 0.0045311200000000, 0.0029330600000000, -0.0067978400000000 ] - [ -0.0027524100000000, -0.0010825700000000, 0.0042623000000000 ] - [ -0.0010186800000000, 0.0017573300000000, 0.0023415900000000 ] - [ 0.0000452500000000, -0.0022528700000000, -0.0034457100000000 ] - [ 0.0019145900000000, -0.0046558600000000, 0.0025394800000000 ] - [ 0.0003496400000000, 0.0004951400000000, -0.0000600100000000 ] - [ 0.0008871100000000, 0.0018997500000000, 0.0016041800000000 ] - [ -0.0000032000000000, -0.0026259700000000, -0.0005500200000000 ] - [ 0.0542286500000000, 0.0030817600000000, -0.0764868000000000 ] - [ -0.0011495000000000, 0.0000496800000000, 0.0062141200000000 ] - [ 0.0109082100000000, -0.0115662900000000, -0.0266857500000000 ] - [ 0.0001089000000000, 0.0005173900000000, 0.0025429500000000 ] - [ -0.0009559000000000, 0.0017300500000000, -0.0006895000000000 ] - [ 0.0014067500000000, -0.0036539600000000, 0.0011856000000000 ] - [ 0.0062771000000000, 0.0147345500000000, -0.0024786100000000 ] - [ -0.0008715500000000, -0.0015422400000000, 0.0035059600000000 ] - [ -0.0002263900000000, 0.0032856900000000, 0.0037386500000000 ] - [ -0.0080630900000000, -0.0186320500000000, -0.0077079700000000 ] - [ 0.0036820500000000, -0.0026127100000000, -0.0028373900000000 ] - [ -0.0011148300000000, 0.0010504500000000, 0.0023015400000000 ] - [ 0.0013389900000000, 0.0008691800000000, -0.0013485800000000 ] - [ -0.0022711600000000, 0.0016000400000000, 0.0016963700000000 ] - [ 0.0052621800000000, 0.0096492500000000, -0.0221667000000000 ] - [ 0.0002251700000000, 0.0017210200000000, 0.0034175600000000 ] - [ -0.0004198800000000, -0.0003507400000000, 0.0020488900000000 ] - [ 0.0010096500000000, 0.0001873400000000, -0.0018605000000000 ] - [ 0.0001128200000000, -0.0009478400000000, -0.0025119200000000 ] - [ 0.0012131500000000, -0.0006768300000000, 0.0024968700000000 ] - [ 0.0000914100000000, 0.0010137000000000, 0.0026944600000000 ] - [ 0.0067337800000000, -0.0035062700000000, -0.0281091900000000 ] - [ -0.0003365400000000, -0.0001348000000000, 0.0004652800000000 ] - [ 0.0001153400000000, -0.0001905600000000, -0.0000546000000000 ] - [ 0.0019948000000000, -0.0005387600000000, -0.0058618700000000 ] - [ -0.0017098100000000, -0.0006933400000000, 0.0036138400000000 ] - [ 0.0012585400000000, 0.0001567200000000, 0.0042702800000000 ] - [ -0.0012169100000000, 0.0001819100000000, -0.0038584500000000 ] - [ -0.0014708000000000, 0.0049993700000000, 0.0028625900000000 ] - [ -0.0027265600000000, -0.0201931900000000, 0.0102616300000000 ] - [ 0.0010724700000000, 0.0000279700000000, 0.0018222600000000 ] - [ 0.0038342000000000, 0.0014482800000000, -0.0016002500000000 ] - [ -0.0010831600000000, -0.0008231900000000, -0.0021886500000000 ] - [ -0.0001846300000000, -0.0007999900000000, 0.0019737700000000 ] - [ -0.0012367700000000, -0.0037021400000000, -0.0027843800000000 ] - [ 0.0005939800000000, 0.0007143600000000, 0.0018756700000000 ]- atom: 13 displacement: [ 0.0099999962894219, 0.0000000000000000, 0.0000086146124623 ] forces: - [ -0.0033973100000000, 0.0005315000000000, 0.0018640300000000 ] - [ 0.0002358900000000, 0.0005282000000000, -0.0006365800000000 ] - [ -0.0002046300000000, -0.0010834200000000, -0.0001520900000000 ] - [ -0.0002031600000000, 0.0000301900000000, -0.0001544700000000 ] - [ 0.0068601500000000, 0.0005448700000000, 0.0006059200000000 ] - [ -0.0003572600000000, 0.0005276600000000, -0.0003190100000000 ] - [ 0.0019124600000000, 0.0001467400000000, 0.0023596100000000 ] - [ 0.0019084200000000, -0.0012021800000000, 0.0023787600000000 ] - [ -0.0084759200000000, 0.0299668700000000, 0.0012697700000000 ] - [ 0.0018420000000000, 0.0004331800000000, -0.0025676800000000 ] - [ -0.0089833200000000, -0.0293388400000000, 0.0009308900000000 ] - [ 0.0013142500000000, 0.0003127000000000, -0.0028785600000000 ] - [ -0.4001883700000000, 0.0037852500000000, -0.0075381300000000 ] - [ 0.0020743300000000, -0.0004064800000000, -0.0027000100000000 ] - [ 0.0291926500000000, -0.0125026500000000, -0.0446582000000000 ] - [ 0.0018805600000000, -0.0001105400000000, -0.0092726600000000 ] - [ 0.0013485500000000, -0.0006218500000000, -0.0095861200000000 ] - [ 0.0286325700000000, 0.0115263500000000, -0.0448667500000000 ] - [ -0.0095445000000000, 0.0111501700000000, -0.0050295300000000 ] - [ -0.0094751200000000, -0.0102742200000000, -0.0050065200000000 ] - [ 0.0113652800000000, 0.0076781000000000, 0.0049552300000000 ] - [ -0.0018006900000000, -0.0017538600000000, -0.0023144800000000 ] - [ 0.0107900400000000, -0.0069713500000000, 0.0045914600000000 ] - [ -0.0023292000000000, 0.0024891900000000, -0.0026437100000000 ] - [ 0.0013959000000000, -0.0004044400000000, 0.0019396200000000 ] - [ -0.0001391400000000, -0.0004050300000000, -0.0009898600000000 ] - [ 0.0002891900000000, -0.0042486800000000, 0.0007132300000000 ] - [ 0.0009012100000000, 0.0001659200000000, 0.0006335700000000 ] - [ 0.0003770700000000, -0.0008990300000000, 0.0003090100000000 ] - [ -0.0002318600000000, 0.0035041500000000, 0.0003888300000000 ] - [ 0.0006879200000000, -0.0007935500000000, 0.0001445200000000 ] - [ 0.0006878400000000, 0.0016017000000000, 0.0001460700000000 ] - [ 0.0011670600000000, 0.0008115400000000, -0.0001642300000000 ] - [ -0.0006730600000000, -0.0000047000000000, 0.0001910900000000 ] - [ -0.0016865200000000, 0.0019412400000000, -0.0015999800000000 ] - [ 0.0000957000000000, 0.0003755600000000, 0.0003421500000000 ] - [ -0.0003045600000000, -0.0000051000000000, 0.0000231300000000 ] - [ -0.0003834600000000, -0.0014688800000000, -0.0005698100000000 ] - [ 0.1210390100000000, -0.0908569300000000, -0.0411614500000000 ] - [ -0.0006032500000000, 0.0002997600000000, 0.0017551900000000 ] - [ -0.0058250100000000, 0.0072338400000000, 0.0018007100000000 ] - [ 0.0007767000000000, -0.0013465900000000, 0.0019715700000000 ] - [ -0.0012122600000000, -0.0002826900000000, -0.0011040900000000 ] - [ 0.0005752700000000, 0.0012769700000000, 0.0008471300000000 ] - [ -0.0001987800000000, -0.0022656900000000, 0.0023857900000000 ] - [ 0.0067991700000000, -0.0012533300000000, -0.0057706600000000 ] - [ 0.0080781300000000, 0.0022212000000000, 0.0060484900000000 ] - [ 0.0005710400000000, -0.0005478500000000, 0.0010260700000000 ] - [ 0.0004096600000000, 0.0016306400000000, 0.0017535500000000 ] - [ -0.0062561300000000, -0.0070635500000000, 0.0016053700000000 ] - [ 0.0059624200000000, 0.0017472600000000, -0.0054323300000000 ] - [ -0.0010895700000000, 0.0027450700000000, 0.0027901400000000 ] - [ 0.1160095900000000, 0.0855002500000000, -0.0380433700000000 ] - [ -0.0014921300000000, -0.0007831000000000, 0.0021825900000000 ] - [ -0.0018695100000000, 0.0010364100000000, 0.0029204800000000 ] - [ 0.0021230900000000, 0.0004329000000000, 0.0135282000000000 ] - [ 0.0000938200000000, -0.0002234200000000, -0.0000660600000000 ] - [ 0.0001731600000000, -0.0016779400000000, 0.0005244600000000 ] - [ 0.0035626600000000, 0.0005402800000000, 0.0135503500000000 ] - [ -0.0003724300000000, -0.0000578100000000, 0.0029944700000000 ] - [ 0.0066560400000000, -0.0031831200000000, 0.0059755400000000 ] - [ -0.0009350000000000, -0.0004199600000000, 0.0009677400000000 ] - [ 0.0015654500000000, -0.0010678000000000, 0.0000745400000000 ] - [ -0.0002782500000000, -0.0002683600000000, 0.0004221400000000 ] - [ -0.0084227100000000, 0.0038973900000000, 0.0003067500000000 ] - [ 0.0014899100000000, -0.0009767400000000, 0.0025190600000000 ] - [ 0.0589141600000000, -0.0301124400000000, 0.0591045800000000 ] - [ -0.0006454200000000, 0.0007640000000000, 0.0005208200000000 ] - [ 0.0009943800000000, -0.0030956600000000, 0.0017334000000000 ] - [ 0.0003902500000000, 0.0083699400000000, 0.0096965200000000 ] - [ 0.0000196700000000, 0.0001860700000000, -0.0003848700000000 ] - [ 0.0002692200000000, -0.0002639400000000, 0.0001132000000000 ] - [ -0.0018187000000000, 0.0036703800000000, -0.0008807500000000 ] - [ -0.0001654500000000, 0.0001343300000000, 0.0002113400000000 ] - [ 0.0593448200000000, 0.0327220100000000, 0.0609213300000000 ] - [ -0.0001685600000000, 0.0009080900000000, 0.0010228100000000 ] - [ 0.0006764000000000, 0.0005468700000000, 0.0001154500000000 ] - [ -0.0016071400000000, -0.0008019800000000, 0.0002011400000000 ] - [ -0.0039027200000000, 0.0004310300000000, -0.0028541800000000 ] - [ 0.0012997200000000, -0.0004468600000000, 0.0013257300000000 ] - [ -0.0005579800000000, 0.0001331300000000, -0.0000220700000000 ] - [ -0.0021449200000000, -0.0033679400000000, -0.0010922700000000 ] - [ -0.0024770800000000, 0.0012920500000000, 0.0005887100000000 ] - [ -0.0002053900000000, -0.0000536800000000, 0.0004999000000000 ] - [ -0.0008706500000000, -0.0006765400000000, 0.0000361700000000 ] - [ -0.0006172600000000, -0.0002278500000000, 0.0005211000000000 ] - [ -0.0008134600000000, 0.0009107500000000, -0.0004101200000000 ] - [ -0.0013176800000000, -0.0000918500000000, -0.0006459300000000 ] - [ 0.0008826800000000, -0.0100279700000000, 0.0102863500000000 ] - [ 0.0014608500000000, 0.0013999500000000, 0.0022288800000000 ] - [ 0.0001772100000000, 0.0010635300000000, -0.0005838400000000 ] - [ 0.0006858500000000, 0.0000590600000000, -0.0003585000000000 ] - [ -0.0053488100000000, -0.0013757400000000, -0.0029324900000000 ] - [ -0.0001492600000000, -0.0005156900000000, 0.0012506100000000 ] - [ -0.0081151100000000, -0.0041133500000000, 0.0005095100000000 ] - [ 0.0018992900000000, 0.0007369100000000, 0.0027666100000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0096973200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010343200000000, 0.0000000000000000 ] - [ 0.0004172100000000, 0.0014822500000000, -0.0003202500000000 ] - [ -0.0004172100000000, 0.0014822500000000, 0.0003202500000000 ] - [ 0.0000000000000000, -0.0019826700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000106400000000, 0.0000000000000000 ] - [ -0.0015149400000000, -0.0036245800000000, -0.0008561300000000 ] - [ 0.0015149400000000, -0.0036245800000000, 0.0008561300000000 ] - [ 0.0119884100000000, 0.0470289100000000, 0.0333275500000000 ] - [ -0.0000900400000000, -0.0002220500000000, -0.0008306700000000 ] - [ -0.0119884100000000, 0.0470289100000000, -0.0333275500000000 ] - [ 0.0000900400000000, -0.0002220500000000, 0.0008306700000000 ] - [ 0.0000000000000000, -0.4436107200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0027139200000000, 0.0000000000000000 ] - [ -0.0204323900000000, -0.0019489400000000, 0.0396021500000000 ] - [ 0.0021925400000000, -0.0039525600000000, -0.0081697300000000 ] - [ -0.0021925400000000, -0.0039525600000000, 0.0081697300000000 ] - [ 0.0204323900000000, -0.0019489400000000, -0.0396021500000000 ] - [ 0.0107097900000000, -0.0080582500000000, -0.0065273400000000 ] - [ -0.0107097900000000, -0.0080582500000000, 0.0065273400000000 ] - [ 0.0036386900000000, 0.0091850200000000, -0.0031090200000000 ] - [ 0.0011109200000000, 0.0023069100000000, 0.0011722200000000 ] - [ -0.0036386900000000, 0.0091850200000000, 0.0031090200000000 ] - [ -0.0011109200000000, 0.0023069100000000, -0.0011722200000000 ] - [ 0.0000000000000000, 0.0087928600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0018473600000000, 0.0000000000000000 ] - [ -0.0046159000000000, 0.0098995300000000, -0.0028369700000000 ] - [ 0.0014335200000000, 0.0017993100000000, 0.0028942400000000 ] - [ -0.0014335200000000, 0.0017993100000000, -0.0028942400000000 ] - [ 0.0046159000000000, 0.0098995300000000, 0.0028369700000000 ] - [ -0.0012024600000000, 0.0050510100000000, 0.0008577300000000 ] - [ 0.0012024600000000, 0.0050510100000000, -0.0008577300000000 ] - [ 0.0020282700000000, -0.0062294300000000, 0.0034406000000000 ] - [ -0.0003281600000000, -0.0005891100000000, -0.0003895800000000 ] - [ 0.0005211900000000, -0.0048037500000000, 0.0007474000000000 ] - [ -0.0000504700000000, -0.0007214800000000, 0.0001098700000000 ] - [ -0.0001918500000000, -0.0034563600000000, -0.0006863800000000 ] - [ -0.0009647700000000, -0.0051025200000000, -0.0010513100000000 ] - [ -0.0830612100000000, 0.1013559400000000, 0.0287100400000000 ] - [ 0.0001685000000000, 0.0006789000000000, 0.0005732300000000 ] - [ 0.0035849000000000, -0.0042225200000000, -0.0009324400000000 ] - [ 0.0005207700000000, -0.0009940200000000, 0.0015176000000000 ] - [ -0.0005211900000000, -0.0048037500000000, -0.0007474000000000 ] - [ 0.0000504700000000, -0.0007214800000000, -0.0001098700000000 ] - [ -0.0005228200000000, 0.0014608600000000, 0.0002605600000000 ] - [ 0.0059308300000000, 0.0004018200000000, -0.0090843700000000 ] - [ 0.0037407200000000, -0.0134415200000000, -0.0022449300000000 ] - [ 0.0006421600000000, -0.0002792700000000, 0.0000601700000000 ] - [ -0.0005207700000000, -0.0009940200000000, -0.0015176000000000 ] - [ -0.0035849000000000, -0.0042225200000000, 0.0009324400000000 ] - [ -0.0059308300000000, 0.0004018200000000, 0.0090843700000000 ] - [ 0.0005228200000000, 0.0014608600000000, -0.0002605600000000 ] - [ 0.0830612100000000, 0.1013559400000000, -0.0287100400000000 ] - [ -0.0001685000000000, 0.0006789000000000, -0.0005732300000000 ] - [ 0.0007923600000000, 0.0018674500000000, -0.0024873600000000 ] - [ 0.0003013200000000, 0.0029877200000000, 0.0127445800000000 ] - [ 0.0009647700000000, -0.0051025200000000, 0.0010513100000000 ] - [ 0.0001918500000000, -0.0034563600000000, 0.0006863800000000 ] - [ -0.0003013200000000, 0.0029877200000000, -0.0127445800000000 ] - [ -0.0007923600000000, 0.0018674500000000, 0.0024873600000000 ] - [ -0.0037407200000000, -0.0134415200000000, 0.0022449300000000 ] - [ -0.0006421600000000, -0.0002792700000000, -0.0000601700000000 ] - [ -0.0020282700000000, -0.0062294300000000, -0.0034406000000000 ] - [ 0.0003281600000000, -0.0005891100000000, 0.0003895800000000 ] - [ 0.0079716500000000, -0.0017262500000000, -0.0036396700000000 ] - [ 0.0007977500000000, 0.0000887200000000, 0.0016933100000000 ] - [ -0.0404669600000000, 0.0859157000000000, -0.0748848100000000 ] - [ -0.0004633700000000, 0.0022125500000000, -0.0007039700000000 ] - [ -0.0007251000000000, 0.0042939300000000, 0.0004471000000000 ] - [ 0.0025664000000000, 0.0130942800000000, 0.0039445300000000 ] - [ 0.0026385700000000, -0.0035962800000000, -0.0012955900000000 ] - [ 0.0006632600000000, -0.0009992800000000, -0.0009564900000000 ] - [ 0.0040406400000000, -0.0052651500000000, 0.0041239100000000 ] - [ -0.0001726300000000, 0.0002632500000000, -0.0005893100000000 ] - [ 0.0404669600000000, 0.0859157000000000, 0.0748848100000000 ] - [ 0.0004633700000000, 0.0022125500000000, 0.0007039700000000 ] - [ 0.0003127300000000, -0.0005217700000000, -0.0006789300000000 ] - [ -0.0017321800000000, -0.0020284700000000, 0.0023238800000000 ] - [ 0.0019198200000000, -0.0029303900000000, 0.0011729300000000 ] - [ 0.0008085000000000, -0.0009438100000000, 0.0001335700000000 ] - [ 0.0001726300000000, 0.0002632500000000, 0.0005893100000000 ] - [ -0.0040406400000000, -0.0052651500000000, -0.0041239100000000 ] - [ 0.0017321800000000, -0.0020284700000000, -0.0023238800000000 ] - [ -0.0003127300000000, -0.0005217700000000, 0.0006789300000000 ] - [ -0.0026385700000000, -0.0035962800000000, 0.0012955900000000 ] - [ -0.0006632600000000, -0.0009992800000000, 0.0009564900000000 ] - [ 0.0003082900000000, -0.0010221700000000, 0.0022880100000000 ] - [ -0.0016370700000000, -0.0012210900000000, -0.0013612300000000 ] - [ -0.0025664000000000, 0.0130942800000000, -0.0039445300000000 ] - [ 0.0007251000000000, 0.0042939300000000, -0.0004471000000000 ] - [ 0.0016370700000000, -0.0012210900000000, 0.0013612300000000 ] - [ -0.0003082900000000, -0.0010221700000000, -0.0022880100000000 ] - [ -0.0019198200000000, -0.0029303900000000, -0.0011729300000000 ] - [ -0.0008085000000000, -0.0009438100000000, -0.0001335700000000 ] - [ -0.0079716500000000, -0.0017262500000000, 0.0036396700000000 ] - [ -0.0007977500000000, 0.0000887200000000, -0.0016933100000000 ]- atom: 13 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0087138900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000250700000000, 0.0000000000000000 ] - [ -0.0004144800000000, -0.0025383200000000, 0.0003115900000000 ] - [ 0.0004144800000000, -0.0025383200000000, -0.0003115900000000 ] - [ 0.0000000000000000, 0.0030153600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010666300000000, 0.0000000000000000 ] - [ 0.0015258400000000, 0.0025771900000000, 0.0008722600000000 ] - [ -0.0015258400000000, 0.0025771900000000, -0.0008722600000000 ] - [ -0.0112608600000000, -0.0461034900000000, -0.0325663100000000 ] - [ 0.0006351000000000, 0.0009914600000000, 0.0011255500000000 ] - [ 0.0112608600000000, -0.0461034900000000, 0.0325663100000000 ] - [ -0.0006351000000000, 0.0009914600000000, -0.0011255500000000 ] - [ 0.0000000000000000, 0.4450436000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0019011000000000, 0.0000000000000000 ] - [ 0.0210762300000000, 0.0011661000000000, -0.0393401600000000 ] - [ -0.0016618600000000, 0.0031838100000000, 0.0084578200000000 ] - [ 0.0016618600000000, 0.0031838100000000, -0.0084578200000000 ] - [ -0.0210762300000000, 0.0011661000000000, 0.0393401600000000 ] - [ -0.0107296100000000, 0.0088355500000000, 0.0065340500000000 ] - [ 0.0107296100000000, 0.0088355500000000, -0.0065340500000000 ] - [ -0.0030829200000000, -0.0083494300000000, 0.0034264000000000 ] - [ -0.0005665300000000, -0.0015255500000000, -0.0008748800000000 ] - [ 0.0030829200000000, -0.0083494300000000, -0.0034264000000000 ] - [ 0.0005665300000000, -0.0015255500000000, 0.0008748800000000 ] - [ 0.0000000000000000, -0.0095978900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0026695100000000, 0.0000000000000000 ] - [ 0.0051184100000000, -0.0106916600000000, 0.0030974400000000 ] - [ -0.0008824700000000, -0.0025928300000000, -0.0026011000000000 ] - [ 0.0008824700000000, -0.0025928300000000, 0.0026011000000000 ] - [ -0.0051184100000000, -0.0106916600000000, -0.0030974400000000 ] - [ 0.0011918800000000, -0.0042316300000000, -0.0008790300000000 ] - [ -0.0011918800000000, -0.0042316300000000, 0.0008790300000000 ] - [ -0.0024117200000000, 0.0059625800000000, -0.0036464100000000 ] - [ -0.0000429100000000, 0.0003151100000000, 0.0001661400000000 ] - [ -0.0010073900000000, 0.0064695600000000, -0.0012503800000000 ] - [ -0.0004333100000000, 0.0023822100000000, -0.0006101000000000 ] - [ -0.0002870200000000, 0.0018049400000000, 0.0001939400000000 ] - [ 0.0004649000000000, 0.0034294700000000, 0.0005304200000000 ] - [ 0.0880283100000000, -0.1041750600000000, -0.0311207000000000 ] - [ 0.0007039100000000, -0.0011588100000000, -0.0009684100000000 ] - [ -0.0031794100000000, 0.0044067100000000, 0.0011748200000000 ] - [ -0.0001166300000000, 0.0012645800000000, -0.0012803000000000 ] - [ 0.0010073900000000, 0.0064695600000000, 0.0012503800000000 ] - [ 0.0004333100000000, 0.0023822100000000, 0.0006101000000000 ] - [ 0.0013996200000000, -0.0009714900000000, -0.0006584800000000 ] - [ -0.0050867000000000, 0.0001199900000000, 0.0087048500000000 ] - [ -0.0022898400000000, 0.0123848000000000, 0.0023129400000000 ] - [ 0.0008408600000000, -0.0006703700000000, 0.0000050100000000 ] - [ 0.0001166300000000, 0.0012645800000000, 0.0012803000000000 ] - [ 0.0031794100000000, 0.0044067100000000, -0.0011748200000000 ] - [ 0.0050867000000000, 0.0001199900000000, -0.0087048500000000 ] - [ -0.0013996200000000, -0.0009714900000000, 0.0006584800000000 ] - [ -0.0880283100000000, -0.1041750600000000, 0.0311207000000000 ] - [ -0.0007039100000000, -0.0011588100000000, 0.0009684100000000 ] - [ -0.0022688000000000, -0.0009147200000000, 0.0024162900000000 ] - [ -0.0017164500000000, -0.0020481400000000, -0.0128149400000000 ] - [ -0.0004649000000000, 0.0034294700000000, -0.0005304200000000 ] - [ 0.0002870200000000, 0.0018049400000000, -0.0001939400000000 ] - [ 0.0017164500000000, -0.0020481400000000, 0.0128149400000000 ] - [ 0.0022688000000000, -0.0009147200000000, -0.0024162900000000 ] - [ 0.0022898400000000, 0.0123848000000000, -0.0023129400000000 ] - [ -0.0008408600000000, -0.0006703700000000, -0.0000050100000000 ] - [ 0.0024117200000000, 0.0059625800000000, 0.0036464100000000 ] - [ 0.0000429100000000, 0.0003151100000000, -0.0001661400000000 ] - [ -0.0082621300000000, 0.0014047400000000, 0.0034074600000000 ] - [ -0.0011944800000000, -0.0003774500000000, -0.0019234200000000 ] - [ 0.0382291800000000, -0.0830286300000000, 0.0711425400000000 ] - [ -0.0000207400000000, -0.0005465000000000, 0.0002019900000000 ] - [ 0.0002429600000000, -0.0059471800000000, -0.0009477500000000 ] - [ -0.0030536400000000, -0.0147134800000000, -0.0044611500000000 ] - [ -0.0017462300000000, 0.0031057100000000, 0.0008998300000000 ] - [ 0.0001978500000000, 0.0005287800000000, 0.0005721100000000 ] - [ -0.0036881300000000, 0.0056100200000000, -0.0038946800000000 ] - [ 0.0005785300000000, -0.0000076300000000, 0.0008301800000000 ] - [ -0.0382291800000000, -0.0830286300000000, -0.0711425400000000 ] - [ 0.0000207400000000, -0.0005465000000000, -0.0002019900000000 ] - [ 0.0005584600000000, 0.0009964100000000, 0.0002918000000000 ] - [ 0.0026057000000000, 0.0025043700000000, -0.0027216700000000 ] - [ -0.0004432300000000, 0.0019698000000000, -0.0011178500000000 ] - [ 0.0006801900000000, -0.0000154100000000, -0.0000732300000000 ] - [ -0.0005785300000000, -0.0000076300000000, -0.0008301800000000 ] - [ 0.0036881300000000, 0.0056100200000000, 0.0038946800000000 ] - [ -0.0026057000000000, 0.0025043700000000, 0.0027216700000000 ] - [ -0.0005584600000000, 0.0009964100000000, -0.0002918000000000 ] - [ 0.0017462300000000, 0.0031057100000000, -0.0008998300000000 ] - [ -0.0001978500000000, 0.0005287800000000, -0.0005721100000000 ] - [ -0.0017505500000000, 0.0019798600000000, -0.0023156600000000 ] - [ 0.0001530500000000, 0.0021788100000000, 0.0012603800000000 ] - [ 0.0030536400000000, -0.0147134800000000, 0.0044611500000000 ] - [ -0.0002429600000000, -0.0059471800000000, 0.0009477500000000 ] - [ -0.0001530500000000, 0.0021788100000000, -0.0012603800000000 ] - [ 0.0017505500000000, 0.0019798600000000, 0.0023156600000000 ] - [ 0.0004432300000000, 0.0019698000000000, 0.0011178500000000 ] - [ -0.0006801900000000, -0.0000154100000000, 0.0000732300000000 ] - [ 0.0082621300000000, 0.0014047400000000, -0.0034074600000000 ] - [ 0.0011944800000000, -0.0003774500000000, 0.0019234200000000 ]- atom: 13 displacement: [ -0.0038555636365046, 0.0000000000000000, 0.0092268428535910 ] forces: - [ 0.0025516500000000, 0.0005410200000000, -0.0033942400000000 ] - [ -0.0002874000000000, 0.0005272500000000, 0.0014727300000000 ] - [ -0.0000507000000000, -0.0006880700000000, 0.0001679800000000 ] - [ -0.0000516400000000, -0.0003694400000000, 0.0001610300000000 ] - [ -0.0014582900000000, 0.0005294000000000, -0.0043247500000000 ] - [ 0.0004566800000000, 0.0005327200000000, 0.0021186600000000 ] - [ 0.0016835100000000, -0.0000058400000000, 0.0018155600000000 ] - [ 0.0016870300000000, -0.0010391100000000, 0.0018048500000000 ] - [ -0.0001753700000000, 0.0423027200000000, -0.0109624600000000 ] - [ -0.0014629400000000, 0.0003013500000000, 0.0084295800000000 ] - [ -0.0008065000000000, -0.0415773900000000, -0.0112270100000000 ] - [ -0.0019935400000000, 0.0004640300000000, 0.0081398900000000 ] - [ 0.1476486000000000, 0.0009334700000000, -0.3770020400000000 ] - [ -0.0033044900000000, -0.0003995500000000, 0.0073591300000000 ] - [ -0.0318545100000000, 0.0207105000000000, 0.0326723300000000 ] - [ -0.0017519200000000, -0.0030679700000000, 0.0168386000000000 ] - [ -0.0022648200000000, 0.0023184000000000, 0.0164416000000000 ] - [ -0.0326470000000000, -0.0217722500000000, 0.0323388300000000 ] - [ -0.0009925500000000, -0.0096793800000000, 0.0132202200000000 ] - [ -0.0009583200000000, 0.0106441800000000, 0.0133253500000000 ] - [ -0.0089361700000000, -0.0081014600000000, -0.0070011700000000 ] - [ 0.0030814200000000, 0.0041005800000000, 0.0062947300000000 ] - [ -0.0094691700000000, 0.0088370800000000, -0.0072914600000000 ] - [ 0.0025688700000000, -0.0033794100000000, 0.0059818700000000 ] - [ 0.0012561100000000, -0.0004144500000000, -0.0043690600000000 ] - [ -0.0008669500000000, -0.0004074400000000, 0.0037542100000000 ] - [ 0.0005854500000000, -0.0058422000000000, -0.0018977400000000 ] - [ -0.0000619000000000, -0.0001263400000000, 0.0034021800000000 ] - [ -0.0005814900000000, -0.0006165600000000, 0.0031282000000000 ] - [ 0.0000645800000000, 0.0050608800000000, -0.0022330700000000 ] - [ -0.0001348900000000, 0.0016570100000000, -0.0000202400000000 ] - [ -0.0001288500000000, -0.0008631200000000, -0.0000509300000000 ] - [ 0.0006200400000000, 0.0012759300000000, 0.0019716900000000 ] - [ 0.0000992300000000, -0.0004299200000000, -0.0015151200000000 ] - [ 0.0008272200000000, -0.0004731900000000, 0.0020029800000000 ] - [ -0.0007088800000000, 0.0016853600000000, -0.0019858800000000 ] - [ -0.0003417200000000, -0.0012401500000000, -0.0011000800000000 ] - [ -0.0001276100000000, -0.0004705100000000, 0.0004299500000000 ] - [ -0.0892305700000000, 0.0686483300000000, 0.0642514300000000 ] - [ 0.0026886500000000, -0.0010819800000000, -0.0045501900000000 ] - [ 0.0044874500000000, -0.0055290000000000, 0.0003601900000000 ] - [ -0.0006162600000000, 0.0028487800000000, -0.0033371700000000 ] - [ 0.0013226800000000, 0.0021312500000000, 0.0025235200000000 ] - [ -0.0002156300000000, -0.0000205500000000, -0.0014712200000000 ] - [ 0.0033954100000000, 0.0034151000000000, -0.0055527500000000 ] - [ 0.0011627900000000, -0.0031634700000000, -0.0019548900000000 ] - [ 0.0032170000000000, -0.0022304800000000, 0.0158104800000000 ] - [ 0.0007987000000000, -0.0003256000000000, -0.0032720600000000 ] - [ -0.0010084200000000, -0.0025718000000000, -0.0035621200000000 ] - [ 0.0040861100000000, 0.0057499600000000, 0.0001698600000000 ] - [ 0.0003421500000000, 0.0036136600000000, -0.0016359900000000 ] - [ 0.0025251500000000, -0.0029464700000000, -0.0051914800000000 ] - [ -0.0932562700000000, -0.0724133100000000, 0.0652875000000000 ] - [ 0.0018177100000000, 0.0005999300000000, -0.0041587500000000 ] - [ 0.0023642300000000, -0.0008594100000000, -0.0039549700000000 ] - [ 0.0004739200000000, 0.0032553300000000, -0.0139943500000000 ] - [ 0.0003601200000000, -0.0011564800000000, 0.0009243200000000 ] - [ 0.0001534400000000, -0.0004112600000000, -0.0005720900000000 ] - [ 0.0018825300000000, -0.0022527900000000, -0.0138386700000000 ] - [ 0.0038553000000000, 0.0018366200000000, -0.0038920200000000 ] - [ 0.0017998300000000, 0.0012755800000000, 0.0156962100000000 ] - [ -0.0006484600000000, -0.0006397400000000, -0.0033603000000000 ] - [ 0.0009731100000000, -0.0015356800000000, 0.0022003000000000 ] - [ 0.0004917800000000, 0.0001972400000000, -0.0012808800000000 ] - [ 0.0067841000000000, -0.0049294500000000, 0.0003263200000000 ] - [ -0.0019624600000000, 0.0018323300000000, -0.0040609200000000 ] - [ 0.0337316200000000, -0.0378747300000000, 0.1004571700000000 ] - [ -0.0001392000000000, 0.0013155900000000, -0.0030100800000000 ] - [ -0.0006599400000000, 0.0001274000000000, -0.0042726300000000 ] - [ 0.0037718500000000, -0.0066224900000000, -0.0096756300000000 ] - [ -0.0011243500000000, 0.0008071200000000, 0.0026485600000000 ] - [ 0.0014300900000000, -0.0007131800000000, -0.0022407100000000 ] - [ -0.0040065900000000, 0.0090392200000000, -0.0003277900000000 ] - [ 0.0004493100000000, -0.0001588800000000, -0.0013862000000000 ] - [ 0.0361069100000000, 0.0415662200000000, 0.1027340200000000 ] - [ 0.0003454800000000, 0.0003203200000000, -0.0025071100000000 ] - [ 0.0002017600000000, -0.0005872700000000, -0.0013736900000000 ] - [ 0.0017065700000000, 0.0015954200000000, 0.0002579700000000 ] - [ 0.0046874200000000, -0.0011462200000000, 0.0048137000000000 ] - [ -0.0001469300000000, -0.0005720100000000, -0.0030936900000000 ] - [ 0.0000824600000000, 0.0004165500000000, -0.0016121100000000 ] - [ -0.0043420600000000, -0.0087263300000000, -0.0005324800000000 ] - [ 0.0008400400000000, -0.0011079400000000, 0.0006223800000000 ] - [ -0.0006838900000000, 0.0010797100000000, -0.0009750800000000 ] - [ -0.0019885200000000, -0.0012857100000000, 0.0030180100000000 ] - [ 0.0005429700000000, 0.0002149300000000, -0.0018594400000000 ] - [ -0.0009582800000000, 0.0012072200000000, -0.0013613500000000 ] - [ -0.0013649400000000, -0.0006190200000000, -0.0007020400000000 ] - [ 0.0041963800000000, 0.0049757700000000, -0.0090628900000000 ] - [ -0.0001760000000000, -0.0017915100000000, -0.0037829000000000 ] - [ 0.0000381600000000, 0.0015870800000000, -0.0006677900000000 ] - [ 0.0004900700000000, -0.0002448100000000, -0.0012264500000000 ] - [ 0.0032427600000000, 0.0001900800000000, 0.0047271600000000 ] - [ -0.0015959600000000, -0.0003824900000000, -0.0031715000000000 ] - [ 0.0071245500000000, 0.0046881300000000, 0.0005812900000000 ] - [ -0.0015586200000000, -0.0020929400000000, -0.0038249000000000 ]- atom: 33 displacement: [ 0.0099999962894219, 0.0000000000000000, 0.0000086146124623 ] forces: - [ 0.0008004600000000, -0.0003292700000000, -0.0000066300000000 ] - [ -0.0002459100000000, 0.0005083000000000, 0.0001027300000000 ] - [ 0.0015678800000000, -0.0003028300000000, -0.0012053400000000 ] - [ 0.0002639100000000, -0.0006680100000000, -0.0000559100000000 ] - [ -0.0018406400000000, -0.0000986800000000, 0.0009748100000000 ] - [ 0.0002554700000000, 0.0003513500000000, -0.0001149500000000 ] - [ -0.0000131600000000, -0.0013090300000000, -0.0004531300000000 ] - [ -0.0001215300000000, -0.0003523900000000, -0.0000833900000000 ] - [ 0.0047204400000000, 0.0014099500000000, -0.0121643400000000 ] - [ -0.0021756800000000, -0.0001897500000000, 0.0011130800000000 ] - [ 0.0423772300000000, 0.0184124700000000, 0.0060385600000000 ] - [ -0.0005757700000000, 0.0001982000000000, -0.0001906800000000 ] - [ 0.0013576500000000, 0.0017934000000000, 0.0014264200000000 ] - [ -0.0004788600000000, -0.0005463700000000, 0.0001188800000000 ] - [ -0.0003154700000000, 0.0017602600000000, -0.0000438700000000 ] - [ 0.0002243400000000, -0.0000041100000000, -0.0000179200000000 ] - [ 0.0000482500000000, 0.0018249000000000, 0.0000157000000000 ] - [ 0.0002622800000000, 0.0003655800000000, -0.0002892200000000 ] - [ -0.0060095400000000, 0.0037604800000000, 0.0021308200000000 ] - [ 0.0005631300000000, 0.0007227300000000, -0.0006093700000000 ] - [ 0.0002886100000000, 0.0023474900000000, 0.0009816800000000 ] - [ 0.0016181300000000, 0.0010416800000000, -0.0010271200000000 ] - [ -0.0018149800000000, 0.0024443700000000, 0.0007647200000000 ] - [ -0.0001968700000000, 0.0008129700000000, -0.0005273500000000 ] - [ -0.0082432300000000, 0.0076730600000000, 0.0040607500000000 ] - [ 0.0016841400000000, 0.0005941300000000, -0.0011977500000000 ] - [ 0.0970285300000000, 0.0137083600000000, 0.0325102200000000 ] - [ -0.0000440400000000, -0.0007269900000000, -0.0003383000000000 ] - [ -0.0070025400000000, -0.0009895700000000, -0.0042006700000000 ] - [ -0.0035920000000000, -0.0029304400000000, 0.0011167200000000 ] - [ -0.0019748800000000, 0.0042640000000000, -0.0053221500000000 ] - [ -0.0003694000000000, 0.0000275900000000, 0.0001177000000000 ] - [ -0.1907704900000000, -0.0247450100000000, -0.0483135800000000 ] - [ -0.0002206500000000, -0.0000069200000000, -0.0001264700000000 ] - [ 0.0015162800000000, -0.0011825500000000, 0.0001917200000000 ] - [ -0.0003658000000000, 0.0004644900000000, 0.0000114100000000 ] - [ 0.0007319100000000, -0.0015482300000000, 0.0008350100000000 ] - [ 0.0001650100000000, -0.0005984900000000, -0.0003234300000000 ] - [ 0.0003308000000000, -0.0003934400000000, -0.0004832700000000 ] - [ 0.0005455700000000, -0.0003229400000000, -0.0002014100000000 ] - [ 0.0010156200000000, -0.0001989900000000, 0.0003475800000000 ] - [ 0.0002871000000000, -0.0000726600000000, 0.0002390900000000 ] - [ 0.0006460800000000, -0.0011652600000000, -0.0009592100000000 ] - [ -0.0003297100000000, 0.0005232500000000, 0.0003446300000000 ] - [ 0.0024879300000000, 0.0004683500000000, -0.0017493400000000 ] - [ 0.0000367200000000, 0.0000539300000000, 0.0002305300000000 ] - [ -0.0058817900000000, -0.0009907000000000, 0.0001621100000000 ] - [ 0.0009506700000000, -0.0003698100000000, -0.0003837900000000 ] - [ -0.0006374900000000, 0.0001638600000000, -0.0002811800000000 ] - [ -0.0006559600000000, -0.0003071600000000, -0.0002888600000000 ] - [ 0.0043830600000000, -0.0124430600000000, -0.0082241600000000 ] - [ -0.0006249700000000, 0.0003325900000000, 0.0004809900000000 ] - [ -0.0009199700000000, -0.0005718200000000, 0.0002345400000000 ] - [ -0.0001260500000000, -0.0004464500000000, -0.0002079000000000 ] - [ -0.0003719500000000, -0.0000270600000000, 0.0000561900000000 ] - [ -0.0007920800000000, 0.0002824400000000, 0.0001041200000000 ] - [ 0.0062247500000000, -0.0089458200000000, 0.0076400200000000 ] - [ 0.0003068500000000, -0.0006295200000000, 0.0002917100000000 ] - [ 0.0005581000000000, -0.0000133600000000, -0.0000142600000000 ] - [ 0.0005871300000000, 0.0003453900000000, 0.0000204100000000 ] - [ 0.0074576700000000, -0.0154098600000000, 0.0147215000000000 ] - [ -0.0003292500000000, -0.0003822200000000, 0.0002593500000000 ] - [ 0.0016279000000000, 0.0009916800000000, 0.0022746100000000 ] - [ 0.0017178000000000, -0.0001095200000000, 0.0003708700000000 ] - [ 0.0006154200000000, -0.0007804100000000, 0.0000280400000000 ] - [ -0.0000980500000000, -0.0002725300000000, 0.0000159400000000 ] - [ -0.0030841200000000, 0.0005310100000000, -0.0016989200000000 ] - [ -0.0001680000000000, 0.0008532900000000, -0.0002490900000000 ] - [ 0.0001088500000000, -0.0040702800000000, -0.0021826600000000 ] - [ -0.0005039800000000, -0.0011446100000000, -0.0001783700000000 ] - [ 0.0200986000000000, -0.0088724500000000, -0.0081093600000000 ] - [ -0.0000271400000000, -0.0000686300000000, 0.0003598700000000 ] - [ 0.0143019900000000, 0.0323983500000000, 0.0067408400000000 ] - [ 0.0002066100000000, 0.0002219500000000, 0.0001700300000000 ] - [ -0.0007612600000000, -0.0017145200000000, 0.0009464700000000 ] - [ 0.0006518700000000, 0.0009445800000000, 0.0002503900000000 ] - [ -0.0005321400000000, -0.0006427800000000, 0.0013449400000000 ] - [ 0.0007300900000000, 0.0001381400000000, -0.0005880200000000 ] - [ 0.0011740000000000, -0.0008421100000000, -0.0000890700000000 ] - [ 0.0006008400000000, -0.0006338800000000, 0.0004831000000000 ] - [ 0.0014502600000000, 0.0007918700000000, 0.0008932500000000 ] - [ 0.0014388000000000, 0.0010715400000000, 0.0018730200000000 ] - [ 0.0007618900000000, -0.0008974000000000, 0.0001487900000000 ] - [ -0.0003946000000000, 0.0001937900000000, 0.0002120400000000 ] - [ 0.0042842100000000, 0.0006229700000000, -0.0034680200000000 ] - [ -0.0006132200000000, -0.0007922900000000, 0.0023689200000000 ] - [ 0.0050331900000000, -0.0001237100000000, 0.0056291700000000 ] - [ -0.0004030400000000, 0.0008215300000000, -0.0003522100000000 ] - [ 0.0013942400000000, -0.0029273400000000, 0.0006409100000000 ] - [ 0.0002275700000000, -0.0010159600000000, 0.0004333100000000 ] - [ 0.0067857400000000, -0.0001631900000000, 0.0033366700000000 ] - [ 0.0012085000000000, 0.0007692200000000, 0.0007394900000000 ] - [ -0.0006367800000000, -0.0010093300000000, -0.0005762000000000 ] - [ -0.0008970600000000, -0.0005953700000000, 0.0000005700000000 ] - [ 0.0000187400000000, -0.0004224700000000, -0.0001035300000000 ] - [ -0.0005687700000000, -0.0006879400000000, 0.0000954100000000 ]- atom: 33 displacement: [ -0.0099999962894219, 0.0000000000000000, -0.0000086146124623 ] forces: - [ -0.0008004900000000, 0.0013800500000000, 0.0000010600000000 ] - [ 0.0002481400000000, 0.0005411000000000, -0.0000960300000000 ] - [ -0.0015022800000000, -0.0006963200000000, 0.0011251700000000 ] - [ -0.0002622600000000, -0.0003782500000000, 0.0000573400000000 ] - [ 0.0018415100000000, 0.0011553800000000, -0.0009772400000000 ] - [ -0.0002551000000000, 0.0007008900000000, 0.0001200500000000 ] - [ 0.0000095200000000, 0.0002523200000000, 0.0004535300000000 ] - [ 0.0001234800000000, -0.0007030200000000, 0.0000857700000000 ] - [ -0.0040748400000000, -0.0006001300000000, 0.0125438500000000 ] - [ 0.0027338400000000, 0.0009887100000000, -0.0008443300000000 ] - [ -0.0429046000000000, -0.0175845200000000, -0.0064270800000000 ] - [ 0.0000346200000000, 0.0005625000000000, -0.0000874600000000 ] - [ -0.0013359900000000, -0.0026528800000000, -0.0014248800000000 ] - [ 0.0004670500000000, -0.0002517200000000, -0.0001208400000000 ] - [ 0.0008765200000000, -0.0025662100000000, 0.0003313200000000 ] - [ 0.0003036900000000, -0.0007499000000000, 0.0003277500000000 ] - [ -0.0005950800000000, -0.0026493400000000, -0.0002736900000000 ] - [ -0.0008138400000000, -0.0011514400000000, -0.0000056100000000 ] - [ 0.0060534000000000, -0.0029969700000000, -0.0021446700000000 ] - [ -0.0005766500000000, 0.0000586300000000, 0.0006448600000000 ] - [ 0.0002388500000000, -0.0016059300000000, -0.0007233900000000 ] - [ -0.0010839500000000, -0.0002783500000000, 0.0013459100000000 ] - [ 0.0012860700000000, -0.0017021900000000, -0.0010806800000000 ] - [ -0.0003279900000000, -0.0000558400000000, 0.0002662400000000 ] - [ 0.0083086800000000, -0.0085308300000000, -0.0040867600000000 ] - [ -0.0016864600000000, -0.0014097600000000, 0.0012292400000000 ] - [ -0.1028064500000000, -0.0143019000000000, -0.0354827600000000 ] - [ 0.0005877800000000, -0.0000404900000000, 0.0006140300000000 ] - [ 0.0064954200000000, 0.0002573800000000, 0.0039083200000000 ] - [ 0.0030862100000000, 0.0021972800000000, -0.0014300300000000 ] - [ 0.0019808300000000, -0.0034689100000000, 0.0053802400000000 ] - [ 0.0003923600000000, 0.0007758600000000, -0.0001122500000000 ] - [ 0.1971918300000000, 0.0245239100000000, 0.0515846700000000 ] - [ -0.0001413200000000, -0.0003035800000000, -0.0000949100000000 ] - [ -0.0019995000000000, 0.0029036800000000, -0.0006812000000000 ] - [ -0.0001274200000000, 0.0012137600000000, -0.0005230700000000 ] - [ -0.0012136600000000, -0.0000951600000000, -0.0013349500000000 ] - [ -0.0006584500000000, -0.0010899500000000, -0.0001901500000000 ] - [ 0.0005106300000000, -0.0000731500000000, 0.0001406200000000 ] - [ 0.0003569400000000, -0.0001768900000000, -0.0002194800000000 ] - [ -0.0005841100000000, 0.0004253000000000, -0.0000756400000000 ] - [ 0.0001186600000000, 0.0003458400000000, -0.0000133400000000 ] - [ -0.0001729700000000, 0.0028437200000000, 0.0014657800000000 ] - [ 0.0008133000000000, 0.0011067300000000, 0.0001464700000000 ] - [ -0.0016144200000000, 0.0000209100000000, 0.0013650600000000 ] - [ 0.0008215700000000, 0.0004270400000000, -0.0006284700000000 ] - [ 0.0073280500000000, 0.0001631100000000, -0.0002761400000000 ] - [ 0.0005498300000000, -0.0005861000000000, 0.0004269800000000 ] - [ 0.0002933100000000, 0.0000864000000000, 0.0000663100000000 ] - [ 0.0002954100000000, 0.0006168800000000, 0.0000836400000000 ] - [ -0.0053576700000000, 0.0129670800000000, 0.0086143700000000 ] - [ -0.0002694500000000, 0.0001720700000000, -0.0000815100000000 ] - [ 0.0000389200000000, 0.0000920700000000, 0.0001728600000000 ] - [ -0.0007278900000000, -0.0000292900000000, 0.0005460800000000 ] - [ -0.0010616800000000, 0.0009806800000000, -0.0001425500000000 ] - [ -0.0007043000000000, 0.0006763300000000, -0.0001669600000000 ] - [ -0.0058703400000000, 0.0075485500000000, -0.0072531500000000 ] - [ 0.0001779200000000, -0.0010059500000000, 0.0001970800000000 ] - [ 0.0008528300000000, 0.0009732500000000, 0.0000627000000000 ] - [ 0.0009148100000000, 0.0006151700000000, 0.0000222900000000 ] - [ -0.0088383500000000, 0.0143244700000000, -0.0147001100000000 ] - [ -0.0011661400000000, -0.0005702800000000, -0.0003062500000000 ] - [ -0.0012179200000000, -0.0012759200000000, -0.0020316000000000 ] - [ -0.0013555700000000, -0.0002281800000000, -0.0001637700000000 ] - [ -0.0009520200000000, 0.0004879400000000, -0.0002313300000000 ] - [ -0.0003025400000000, -0.0000077800000000, -0.0002552300000000 ] - [ 0.0026161800000000, 0.0011817100000000, 0.0012073500000000 ] - [ -0.0003127100000000, 0.0008321500000000, -0.0002728100000000 ] - [ -0.0005992000000000, 0.0024658400000000, 0.0017004000000000 ] - [ 0.0000200000000000, -0.0005378900000000, -0.0003288200000000 ] - [ -0.0197058100000000, 0.0084752200000000, 0.0079956700000000 ] - [ 0.0008973500000000, -0.0004220300000000, -0.0007317000000000 ] - [ -0.0139975700000000, -0.0328108200000000, -0.0066104200000000 ] - [ 0.0002307300000000, 0.0000207600000000, 0.0000810100000000 ] - [ 0.0012227200000000, 0.0033724500000000, -0.0004776800000000 ] - [ -0.0001628900000000, 0.0007260100000000, 0.0002388700000000 ] - [ 0.0013944100000000, 0.0011413800000000, -0.0017316300000000 ] - [ 0.0001346700000000, 0.0003467000000000, 0.0002128400000000 ] - [ 0.0003059800000000, -0.0000986000000000, 0.0001114600000000 ] - [ 0.0008223900000000, -0.0003103900000000, -0.0004977600000000 ] - [ -0.0019104300000000, -0.0005549900000000, -0.0011609800000000 ] - [ -0.0018194000000000, -0.0007769200000000, -0.0021002700000000 ] - [ -0.0016807200000000, 0.0014236200000000, 0.0002756700000000 ] - [ -0.0005169200000000, 0.0003225800000000, 0.0001927100000000 ] - [ -0.0052505400000000, -0.0011464500000000, 0.0039353800000000 ] - [ -0.0002402900000000, 0.0003174000000000, -0.0020143500000000 ] - [ -0.0064658700000000, 0.0010514500000000, -0.0057860200000000 ] - [ -0.0010839000000000, 0.0001211600000000, 0.0002672500000000 ] - [ -0.0009320800000000, 0.0013257300000000, -0.0001406900000000 ] - [ 0.0002577900000000, -0.0006770800000000, 0.0000793000000000 ] - [ -0.0052828300000000, 0.0010958400000000, -0.0032263500000000 ] - [ 0.0002360900000000, 0.0001796900000000, -0.0007331000000000 ] - [ -0.0008823900000000, 0.0000627700000000, 0.0005160500000000 ] - [ -0.0006027900000000, -0.0003586700000000, -0.0001354500000000 ] - [ 0.0004083700000000, 0.0001850300000000, 0.0003570500000000 ] - [ 0.0009293900000000, 0.0004785200000000, 0.0001349300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008800900000000, -0.0009574700000000, -0.0013592400000000 ] - [ 0.0000837100000000, 0.0002850900000000, 0.0004593500000000 ] - [ -0.0000475400000000, 0.0013700000000000, -0.0005203400000000 ] - [ -0.0000653200000000, -0.0000069900000000, -0.0001415100000000 ] - [ -0.0008518700000000, 0.0003174300000000, 0.0010752700000000 ] - [ -0.0000901700000000, 0.0007333400000000, -0.0001077600000000 ] - [ -0.0003604400000000, -0.0025806400000000, -0.0008579600000000 ] - [ 0.0001046100000000, -0.0009469800000000, 0.0003130500000000 ] - [ 0.0051882100000000, 0.0035629000000000, 0.0096827000000000 ] - [ 0.0015450900000000, 0.0022922000000000, -0.0016806500000000 ] - [ 0.0114673000000000, 0.0882200500000000, -0.0069594400000000 ] - [ -0.0004319800000000, 0.0009570500000000, 0.0004997000000000 ] - [ 0.0009446600000000, -0.0064914300000000, 0.0019314700000000 ] - [ 0.0001407900000000, -0.0008510700000000, -0.0002724300000000 ] - [ 0.0015662600000000, -0.0054633500000000, -0.0004875800000000 ] - [ 0.0004867800000000, -0.0017300300000000, 0.0006673200000000 ] - [ -0.0007699900000000, -0.0045761500000000, -0.0006773500000000 ] - [ -0.0011495300000000, -0.0031196200000000, 0.0006554200000000 ] - [ 0.0071237700000000, -0.0038954800000000, -0.0031189100000000 ] - [ -0.0014703200000000, -0.0007268800000000, 0.0023142900000000 ] - [ 0.0003126900000000, -0.0016552900000000, -0.0018618400000000 ] - [ -0.0013566900000000, -0.0015073000000000, 0.0033094900000000 ] - [ 0.0019100900000000, -0.0030292900000000, -0.0031464400000000 ] - [ -0.0001748400000000, -0.0005550100000000, 0.0008062400000000 ] - [ 0.0039603000000000, -0.0019121400000000, -0.0035284900000000 ] - [ -0.0008285300000000, -0.0001596700000000, 0.0017535000000000 ] - [ 0.0201962400000000, 0.0461689500000000, 0.0046082100000000 ] - [ 0.0002014500000000, 0.0005185400000000, 0.0010946700000000 ] - [ 0.0030625800000000, 0.0038334400000000, 0.0004637800000000 ] - [ 0.0015816500000000, 0.0028939100000000, -0.0009635100000000 ] - [ 0.0035030400000000, -0.0050001800000000, 0.0110749100000000 ] - [ 0.0000058700000000, 0.0005389200000000, -0.0003107300000000 ] - [ -0.0249329800000000, -0.1958108900000000, 0.0075496500000000 ] - [ -0.0000563900000000, -0.0006015300000000, -0.0001925300000000 ] - [ -0.0006968500000000, 0.0011419800000000, 0.0006960300000000 ] - [ -0.0002561200000000, 0.0010275900000000, -0.0007074500000000 ] - [ -0.0013996100000000, -0.0022122100000000, -0.0026510900000000 ] - [ -0.0003116800000000, -0.0014689100000000, -0.0000205700000000 ] - [ -0.0007547200000000, 0.0019397100000000, 0.0003984700000000 ] - [ 0.0003595600000000, 0.0000774200000000, -0.0001902700000000 ] - [ -0.0001459700000000, 0.0020868900000000, 0.0001893900000000 ] - [ 0.0000297300000000, 0.0006314900000000, -0.0002120700000000 ] - [ -0.0001186100000000, 0.0012012600000000, 0.0009545300000000 ] - [ 0.0002616000000000, 0.0007861700000000, -0.0006389400000000 ] - [ -0.0018290700000000, -0.0007571200000000, 0.0022768700000000 ] - [ 0.0007823100000000, 0.0006290100000000, -0.0028644700000000 ] - [ -0.0022764300000000, 0.0043245500000000, -0.0087972800000000 ] - [ 0.0006503900000000, -0.0008554400000000, 0.0003654700000000 ] - [ 0.0002438700000000, 0.0013350500000000, -0.0002624000000000 ] - [ -0.0002113600000000, 0.0013409900000000, 0.0004034900000000 ] - [ -0.0120839200000000, 0.0132906500000000, 0.0088129900000000 ] - [ 0.0001463900000000, -0.0000522600000000, -0.0006356500000000 ] - [ 0.0003486800000000, 0.0016477700000000, -0.0010499900000000 ] - [ -0.0004965800000000, 0.0003706500000000, 0.0003937800000000 ] - [ -0.0011052000000000, 0.0015789800000000, -0.0000493000000000 ] - [ -0.0007570200000000, 0.0010779100000000, -0.0004381600000000 ] - [ -0.0177253700000000, 0.0201156500000000, -0.0150498600000000 ] - [ 0.0002509100000000, -0.0011432200000000, 0.0001981400000000 ] - [ 0.0007473300000000, 0.0017372200000000, 0.0004292800000000 ] - [ 0.0008415500000000, 0.0009794200000000, -0.0000912000000000 ] - [ -0.0034912500000000, 0.0024200200000000, -0.0050889400000000 ] - [ -0.0008882900000000, -0.0007642300000000, -0.0003523700000000 ] - [ -0.0009618800000000, -0.0030123500000000, -0.0007904300000000 ] - [ 0.0001478400000000, -0.0019279100000000, -0.0002434900000000 ] - [ -0.0008145800000000, 0.0021816000000000, -0.0000502400000000 ] - [ -0.0003508400000000, 0.0004724600000000, -0.0004359700000000 ] - [ -0.0011699700000000, 0.0098429200000000, -0.0019461800000000 ] - [ -0.0002470900000000, 0.0009327900000000, -0.0003618700000000 ] - [ -0.0006855500000000, 0.0026796800000000, 0.0015922700000000 ] - [ 0.0000332100000000, 0.0003366300000000, -0.0008603400000000 ] - [ -0.0085400600000000, -0.0022023000000000, 0.0042187100000000 ] - [ 0.0009403300000000, -0.0007145300000000, -0.0010385700000000 ] - [ 0.0323768500000000, 0.0251678400000000, 0.0077339900000000 ] - [ 0.0002946000000000, -0.0002512200000000, -0.0000041000000000 ] - [ -0.0002717500000000, 0.0035275200000000, -0.0006118600000000 ] - [ 0.0001123400000000, 0.0009046400000000, 0.0005516600000000 ] - [ 0.0019682900000000, 0.0026413600000000, -0.0039120200000000 ] - [ 0.0002995400000000, 0.0003887900000000, 0.0001270300000000 ] - [ 0.0005635800000000, 0.0001476500000000, 0.0006195700000000 ] - [ 0.0007667000000000, -0.0000572000000000, -0.0009646100000000 ] - [ -0.0011313600000000, -0.0016772200000000, 0.0000140200000000 ] - [ -0.0008322700000000, -0.0016755000000000, -0.0016848100000000 ] - [ -0.0038850200000000, 0.0040819800000000, 0.0003843000000000 ] - [ -0.0004355200000000, 0.0003962000000000, 0.0001753200000000 ] - [ -0.0028557300000000, -0.0016304400000000, 0.0026267100000000 ] - [ -0.0000910700000000, -0.0002986000000000, -0.0014451700000000 ] - [ -0.0050085900000000, -0.0042320000000000, -0.0042605900000000 ] - [ -0.0008857300000000, -0.0000934000000000, 0.0000651200000000 ] - [ -0.0007319700000000, 0.0019056900000000, 0.0001901600000000 ] - [ 0.0002246400000000, -0.0000470900000000, -0.0003064500000000 ] - [ 0.0012151900000000, -0.0034528200000000, 0.0016617000000000 ] - [ 0.0004601400000000, -0.0000253600000000, -0.0005758700000000 ] - [ -0.0011533800000000, 0.0005250400000000, 0.0012314600000000 ] - [ -0.0006128000000000, -0.0001528400000000, -0.0003791900000000 ] - [ 0.0004757200000000, 0.0011994800000000, 0.0003966600000000 ] - [ 0.0007535000000000, 0.0015171300000000, 0.0001923300000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008883800000000, 0.0020609900000000, 0.0013831300000000 ] - [ -0.0000844900000000, 0.0007727700000000, -0.0004596500000000 ] - [ 0.0000714700000000, -0.0024303800000000, 0.0005096400000000 ] - [ 0.0000667900000000, -0.0010483400000000, 0.0001404100000000 ] - [ 0.0008518300000000, 0.0007320200000000, -0.0010806100000000 ] - [ 0.0000923000000000, 0.0003148900000000, 0.0001078900000000 ] - [ 0.0003592600000000, 0.0015301400000000, 0.0008605500000000 ] - [ -0.0001053400000000, -0.0001068700000000, -0.0003146700000000 ] - [ -0.0046893200000000, -0.0028194400000000, -0.0094436100000000 ] - [ -0.0010472800000000, -0.0015639100000000, 0.0020203400000000 ] - [ -0.0114677400000000, -0.0942799900000000, 0.0080000800000000 ] - [ -0.0000958100000000, -0.0002225400000000, -0.0008248700000000 ] - [ -0.0009363800000000, 0.0056919500000000, -0.0019199100000000 ] - [ -0.0001453500000000, 0.0000265200000000, 0.0002770700000000 ] - [ -0.0010399300000000, 0.0047404800000000, 0.0008038000000000 ] - [ 0.0000374200000000, 0.0010052100000000, -0.0003530800000000 ] - [ 0.0002433100000000, 0.0038583600000000, 0.0003718800000000 ] - [ 0.0006278100000000, 0.0023807300000000, -0.0009715100000000 ] - [ -0.0071837200000000, 0.0047404600000000, 0.0031182300000000 ] - [ 0.0014837300000000, 0.0015395200000000, -0.0023257200000000 ] - [ 0.0002200400000000, 0.0024305800000000, 0.0021755400000000 ] - [ 0.0018900600000000, 0.0022778500000000, -0.0029890700000000 ] - [ -0.0024372800000000, 0.0038001600000000, 0.0028286900000000 ] - [ -0.0003553900000000, 0.0013090700000000, -0.0011308000000000 ] - [ -0.0040336700000000, 0.0011957700000000, 0.0035652000000000 ] - [ 0.0008559500000000, -0.0006287500000000, -0.0017772300000000 ] - [ -0.0194845700000000, -0.0469778900000000, -0.0041184000000000 ] - [ 0.0003194800000000, -0.0012567600000000, -0.0007828600000000 ] - [ -0.0037383400000000, -0.0045661600000000, -0.0008081900000000 ] - [ -0.0021276700000000, -0.0036444700000000, 0.0006624200000000 ] - [ -0.0035433800000000, 0.0058882300000000, -0.0111146200000000 ] - [ -0.0000048500000000, 0.0002731200000000, 0.0003060400000000 ] - [ 0.0243246600000000, 0.2030216000000000, -0.0090310900000000 ] - [ -0.0003105500000000, 0.0003456200000000, -0.0000319100000000 ] - [ 0.0002361800000000, 0.0004894900000000, -0.0011739400000000 ] - [ -0.0002216700000000, 0.0006119700000000, 0.0002235400000000 ] - [ 0.0009320700000000, 0.0005210100000000, 0.0021467700000000 ] - [ -0.0001634000000000, -0.0001842500000000, -0.0004700600000000 ] - [ 0.0016107400000000, -0.0024169200000000, -0.0007692200000000 ] - [ 0.0004961600000000, -0.0005474300000000, -0.0001863300000000 ] - [ 0.0005243000000000, -0.0018698500000000, 0.0000431300000000 ] - [ 0.0003467700000000, -0.0004042600000000, 0.0004453200000000 ] - [ 0.0006003100000000, 0.0004196000000000, -0.0004730200000000 ] - [ 0.0002138700000000, 0.0008456200000000, 0.0011312700000000 ] - [ 0.0027322000000000, 0.0012425800000000, -0.0027032800000000 ] - [ 0.0000854500000000, -0.0001509100000000, 0.0024977000000000 ] - [ 0.0037287500000000, -0.0053724500000000, 0.0090437200000000 ] - [ 0.0008311800000000, -0.0000997100000000, -0.0003067500000000 ] - [ -0.0006145600000000, -0.0011149300000000, 0.0000292200000000 ] - [ -0.0001586000000000, -0.0011284300000000, -0.0006323400000000 ] - [ 0.0114154700000000, -0.0130936500000000, -0.0086742500000000 ] - [ -0.0010218900000000, 0.0005381700000000, 0.0010286300000000 ] - [ -0.0012065300000000, -0.0021272000000000, 0.0014083700000000 ] - [ -0.0003513200000000, -0.0008406000000000, -0.0000266200000000 ] - [ -0.0003406800000000, -0.0006272000000000, -0.0000261500000000 ] - [ -0.0006838700000000, -0.0001251400000000, 0.0003785200000000 ] - [ 0.0180078200000000, -0.0215542100000000, 0.0154772000000000 ] - [ 0.0002248800000000, -0.0005104200000000, 0.0002925600000000 ] - [ 0.0007015500000000, -0.0007843600000000, -0.0003638500000000 ] - [ 0.0006103200000000, -0.0000230400000000, 0.0001803100000000 ] - [ 0.0021600300000000, -0.0035185800000000, 0.0051606800000000 ] - [ -0.0005875400000000, -0.0001913600000000, 0.0002948500000000 ] - [ 0.0013391200000000, 0.0027743000000000, 0.0010205300000000 ] - [ 0.0002346100000000, 0.0016772800000000, 0.0004677000000000 ] - [ 0.0004682800000000, -0.0024334500000000, -0.0001681400000000 ] - [ -0.0000119900000000, -0.0007181300000000, 0.0002132600000000 ] - [ 0.0006752800000000, -0.0082133500000000, 0.0014342900000000 ] - [ -0.0002299200000000, 0.0007268400000000, -0.0001298300000000 ] - [ 0.0002154400000000, -0.0043569300000000, -0.0020998000000000 ] - [ -0.0005170400000000, -0.0019638600000000, 0.0003726600000000 ] - [ 0.0095910300000000, 0.0016153600000000, -0.0046758400000000 ] - [ -0.0000852000000000, 0.0002390600000000, 0.0006634000000000 ] - [ -0.0328377600000000, -0.0253229500000000, -0.0077332400000000 ] - [ 0.0000855300000000, 0.0004982500000000, 0.0002365200000000 ] - [ 0.0007510800000000, -0.0018861500000000, 0.0011048900000000 ] - [ 0.0003698000000000, 0.0007659300000000, -0.0000629400000000 ] - [ -0.0011030100000000, -0.0021588600000000, 0.0035254100000000 ] - [ 0.0005608300000000, 0.0000844700000000, -0.0005005600000000 ] - [ 0.0009072600000000, -0.0011115300000000, -0.0005625100000000 ] - [ 0.0006879900000000, -0.0009019700000000, 0.0010310900000000 ] - [ 0.0007748800000000, 0.0019366600000000, -0.0002428400000000 ] - [ 0.0004603000000000, 0.0019301100000000, 0.0014631700000000 ] - [ 0.0029959700000000, -0.0035884900000000, 0.0000060700000000 ] - [ -0.0004291300000000, 0.0000772400000000, 0.0002141100000000 ] - [ 0.0020294200000000, 0.0011589700000000, -0.0022814700000000 ] - [ -0.0007769100000000, -0.0001903000000000, 0.0018818200000000 ] - [ 0.0037370700000000, 0.0051829900000000, 0.0043499400000000 ] - [ -0.0005750500000000, 0.0010546500000000, -0.0001335400000000 ] - [ 0.0012187700000000, -0.0035588400000000, 0.0002995500000000 ] - [ 0.0002500300000000, -0.0015987800000000, 0.0007958800000000 ] - [ 0.0002947900000000, 0.0044273100000000, -0.0016136800000000 ] - [ 0.0010072600000000, 0.0009851400000000, 0.0006500900000000 ] - [ -0.0003137300000000, -0.0014888100000000, -0.0013025700000000 ] - [ -0.0008459000000000, -0.0008082800000000, 0.0003055700000000 ] - [ -0.0001323200000000, -0.0014411400000000, -0.0001820200000000 ] - [ -0.0004061900000000, -0.0017668400000000, 0.0000239400000000 ]- atom: 33 displacement: [ -0.0038555636365046, 0.0000000000000000, 0.0092268428535910 ] forces: - [ -0.0002665000000000, 0.0000794100000000, 0.0007731000000000 ] - [ 0.0000193400000000, 0.0007136200000000, -0.0005628700000000 ] - [ -0.0018962800000000, -0.0014583100000000, 0.0031446900000000 ] - [ 0.0000469000000000, -0.0008197700000000, -0.0008459600000000 ] - [ 0.0005778200000000, 0.0012392100000000, 0.0002842000000000 ] - [ -0.0000290800000000, 0.0002660200000000, -0.0005687100000000 ] - [ 0.0000387000000000, -0.0004066100000000, 0.0004437700000000 ] - [ -0.0000672800000000, -0.0004124800000000, -0.0003688700000000 ] - [ -0.0075983800000000, 0.0013891000000000, -0.0033275300000000 ] - [ -0.0003132700000000, -0.0004299100000000, -0.0020831900000000 ] - [ -0.0117021300000000, -0.0074208100000000, 0.0261968200000000 ] - [ -0.0002643300000000, 0.0005624000000000, -0.0026241300000000 ] - [ -0.0005679100000000, 0.0020024300000000, 0.0015202300000000 ] - [ 0.0004606800000000, -0.0006083800000000, -0.0013306800000000 ] - [ -0.0001376700000000, -0.0017366700000000, 0.0021808900000000 ] - [ 0.0002226300000000, 0.0003750700000000, -0.0013894100000000 ] - [ -0.0001643200000000, -0.0016530500000000, 0.0002932200000000 ] - [ -0.0001749800000000, 0.0002418200000000, -0.0008493800000000 ] - [ 0.0039048900000000, -0.0018874700000000, 0.0000936800000000 ] - [ 0.0014853400000000, 0.0015723200000000, -0.0024899200000000 ] - [ 0.0004563700000000, -0.0009654200000000, 0.0004874900000000 ] - [ 0.0000432700000000, 0.0011792900000000, -0.0005732700000000 ] - [ -0.0004933600000000, -0.0011288900000000, 0.0020576000000000 ] - [ -0.0003163500000000, 0.0011773200000000, -0.0017745600000000 ] - [ 0.0035533000000000, -0.0067839400000000, -0.0009653500000000 ] - [ 0.0017776000000000, 0.0008783100000000, -0.0024597400000000 ] - [ -0.0087438400000000, -0.0033453400000000, 0.0272477000000000 ] - [ 0.0002385800000000, -0.0002215800000000, -0.0025487200000000 ] - [ -0.0071008200000000, -0.0001800000000000, -0.0010873300000000 ] - [ -0.0013719700000000, -0.0009207200000000, -0.0032305600000000 ] - [ -0.0001620000000000, 0.0026186200000000, 0.0012404200000000 ] - [ 0.0002263100000000, -0.0001025700000000, -0.0015157200000000 ] - [ 0.0281995400000000, 0.0168154700000000, -0.0643089700000000 ] - [ -0.0001880900000000, -0.0002528800000000, 0.0005947700000000 ] - [ -0.0011048100000000, 0.0031584400000000, -0.0016920300000000 ] - [ -0.0002055100000000, 0.0001033800000000, 0.0006338500000000 ] - [ 0.0001987000000000, -0.0026991200000000, -0.0007312600000000 ] - [ -0.0000128400000000, 0.0000609600000000, 0.0005993600000000 ] - [ 0.0011974800000000, -0.0006568600000000, -0.0013652400000000 ] - [ 0.0000410400000000, -0.0001321800000000, 0.0005890600000000 ] - [ 0.0000832800000000, 0.0003415600000000, -0.0006568200000000 ] - [ 0.0002564800000000, -0.0000958100000000, 0.0005962000000000 ] - [ -0.0000361700000000, 0.0025646100000000, 0.0007319200000000 ] - [ 0.0002311800000000, 0.0001046600000000, 0.0008272600000000 ] - [ -0.0003354700000000, 0.0006040400000000, 0.0004742000000000 ] - [ -0.0000470700000000, -0.0004707100000000, 0.0023407000000000 ] - [ 0.0044383800000000, -0.0129205600000000, 0.0097410000000000 ] - [ 0.0007557500000000, -0.0003835100000000, 0.0009685000000000 ] - [ -0.0001914500000000, -0.0003669500000000, -0.0000111300000000 ] - [ -0.0001816600000000, 0.0004395900000000, -0.0000030100000000 ] - [ -0.0075331600000000, 0.0133255900000000, 0.0047002600000000 ] - [ -0.0011412200000000, 0.0004320100000000, 0.0014294900000000 ] - [ -0.0004506400000000, -0.0004566100000000, 0.0001147600000000 ] - [ -0.0008229800000000, -0.0001485100000000, 0.0008073200000000 ] - [ -0.0008521400000000, 0.0007036600000000, -0.0004455400000000 ] - [ -0.0006510000000000, 0.0003092400000000, 0.0005198000000000 ] - [ 0.0024057900000000, -0.0026799000000000, -0.0016992300000000 ] - [ 0.0003166600000000, -0.0008406900000000, 0.0009188000000000 ] - [ 0.0007532600000000, 0.0007026000000000, -0.0007444600000000 ] - [ 0.0007517800000000, 0.0002975300000000, 0.0006921300000000 ] - [ 0.0020588100000000, -0.0015251500000000, -0.0031188000000000 ] - [ -0.0005713400000000, -0.0003723600000000, 0.0010605800000000 ] - [ 0.0016358000000000, 0.0002509800000000, 0.0016642800000000 ] - [ -0.0001539300000000, 0.0001632800000000, 0.0004042000000000 ] - [ -0.0003823100000000, 0.0001752800000000, -0.0007382100000000 ] - [ -0.0001171200000000, -0.0003550500000000, 0.0003451100000000 ] - [ 0.0001916500000000, -0.0010495800000000, -0.0016741200000000 ] - [ -0.0001998400000000, 0.0007389000000000, 0.0003662200000000 ] - [ -0.0005901600000000, 0.0017487800000000, 0.0010765700000000 ] - [ -0.0004986600000000, -0.0016947400000000, 0.0003342800000000 ] - [ -0.0155770500000000, 0.0052517600000000, 0.0027006900000000 ] - [ -0.0003486200000000, 0.0000198500000000, 0.0012134400000000 ] - [ 0.0009810000000000, -0.0052080200000000, -0.0123052900000000 ] - [ 0.0002384900000000, -0.0000212200000000, 0.0007986900000000 ] - [ 0.0011597000000000, -0.0011993100000000, -0.0000094300000000 ] - [ 0.0003419900000000, 0.0014841000000000, 0.0008872200000000 ] - [ 0.0005618600000000, -0.0000509000000000, -0.0003813100000000 ] - [ 0.0001932000000000, 0.0003767400000000, 0.0002914100000000 ] - [ 0.0006556800000000, -0.0001838100000000, -0.0003639800000000 ] - [ 0.0008497100000000, -0.0006862100000000, 0.0005603000000000 ] - [ 0.0010037000000000, 0.0013243000000000, 0.0005638200000000 ] - [ 0.0000971200000000, -0.0003593200000000, 0.0001822300000000 ] - [ 0.0002994100000000, -0.0003984300000000, -0.0009512300000000 ] - [ -0.0008502700000000, 0.0004329400000000, 0.0010778500000000 ] - [ -0.0023870500000000, -0.0001020200000000, 0.0022973100000000 ] - [ -0.0012305400000000, -0.0012884500000000, 0.0036869600000000 ] - [ 0.0137370600000000, 0.0004884600000000, 0.0100187800000000 ] - [ -0.0006561300000000, 0.0005203200000000, 0.0009851000000000 ] - [ -0.0007911300000000, 0.0010523100000000, -0.0010753400000000 ] - [ 0.0002684600000000, -0.0014653800000000, 0.0010320100000000 ] - [ 0.0024557400000000, 0.0008791900000000, -0.0033789800000000 ] - [ 0.0010342000000000, 0.0005571000000000, 0.0013391200000000 ] - [ -0.0008016600000000, -0.0002229600000000, -0.0008546300000000 ] - [ -0.0006776200000000, -0.0006688400000000, 0.0006696900000000 ] - [ 0.0000623600000000, -0.0002812500000000, 0.0001168100000000 ] - [ 0.0004511100000000, -0.0000033800000000, 0.0001890300000000 ]- atom: 33 displacement: [ 0.0038555636365046, 0.0000000000000000, -0.0092268428535910 ] forces: - [ 0.0002721500000000, 0.0009786500000000, -0.0007731300000000 ] - [ -0.0000202000000000, 0.0003430200000000, 0.0005649100000000 ] - [ 0.0020280600000000, 0.0004817600000000, -0.0032536100000000 ] - [ -0.0000492000000000, -0.0002328500000000, 0.0008448700000000 ] - [ -0.0005872200000000, -0.0001857200000000, -0.0002743500000000 ] - [ 0.0000294200000000, 0.0007914000000000, 0.0005680300000000 ] - [ -0.0000406000000000, -0.0006635400000000, -0.0004522600000000 ] - [ 0.0000671200000000, -0.0006457000000000, 0.0003698700000000 ] - [ 0.0081108200000000, -0.0006476800000000, 0.0036614100000000 ] - [ 0.0008392600000000, 0.0011796300000000, 0.0024033400000000 ] - [ 0.0114238400000000, 0.0084162700000000, -0.0265783200000000 ] - [ -0.0002617100000000, 0.0001724000000000, 0.0023062800000000 ] - [ 0.0005759800000000, -0.0028285300000000, -0.0015029900000000 ] - [ -0.0004675200000000, -0.0002055500000000, 0.0013290900000000 ] - [ 0.0006685000000000, 0.0009825200000000, -0.0018759500000000 ] - [ 0.0003080300000000, -0.0011214300000000, 0.0017115200000000 ] - [ -0.0003594300000000, 0.0009135100000000, -0.0006168700000000 ] - [ -0.0003556900000000, -0.0009890000000000, 0.0005343300000000 ] - [ -0.0038915200000000, 0.0026659600000000, -0.0001124100000000 ] - [ -0.0014873400000000, -0.0007595000000000, 0.0024907500000000 ] - [ 0.0000677100000000, 0.0017031500000000, -0.0001753400000000 ] - [ 0.0004835700000000, -0.0004407100000000, 0.0008907200000000 ] - [ -0.0000382200000000, 0.0018633900000000, -0.0023788700000000 ] - [ -0.0002078400000000, -0.0004389500000000, 0.0014594200000000 ] - [ -0.0035826400000000, 0.0059790600000000, 0.0009606100000000 ] - [ -0.0017853400000000, -0.0016929700000000, 0.0024587100000000 ] - [ 0.0097315100000000, 0.0028318300000000, -0.0267581800000000 ] - [ 0.0002879900000000, -0.0005160900000000, 0.0028747500000000 ] - [ 0.0065528500000000, -0.0005517300000000, 0.0007424600000000 ] - [ 0.0008501600000000, 0.0001880700000000, 0.0029057800000000 ] - [ 0.0001407400000000, -0.0017941000000000, -0.0012643700000000 ] - [ -0.0002270300000000, 0.0009173800000000, 0.0015136400000000 ] - [ -0.0293275900000000, -0.0174507900000000, 0.0640919000000000 ] - [ -0.0002080100000000, -0.0000173300000000, -0.0008337000000000 ] - [ 0.0006221400000000, -0.0014893500000000, 0.0011945900000000 ] - [ -0.0002760500000000, 0.0015520300000000, -0.0011350400000000 ] - [ -0.0006789500000000, 0.0010397600000000, 0.0002389500000000 ] - [ -0.0004797400000000, -0.0017019400000000, -0.0011028900000000 ] - [ -0.0003207400000000, 0.0001670500000000, 0.0009775500000000 ] - [ 0.0008469100000000, -0.0003675300000000, -0.0009812500000000 ] - [ 0.0003041400000000, -0.0000572000000000, 0.0008896200000000 ] - [ 0.0001205100000000, 0.0003715400000000, -0.0003715600000000 ] - [ 0.0005223500000000, -0.0009074700000000, -0.0002348300000000 ] - [ 0.0002551200000000, 0.0015509200000000, -0.0003280800000000 ] - [ 0.0012247400000000, -0.0001111100000000, -0.0008705700000000 ] - [ 0.0009306900000000, 0.0009653700000000, -0.0027347400000000 ] - [ -0.0029722800000000, 0.0117716200000000, -0.0094908700000000 ] - [ 0.0007418800000000, -0.0005750600000000, -0.0009049500000000 ] - [ -0.0002040600000000, 0.0006043600000000, -0.0002295800000000 ] - [ -0.0002018800000000, -0.0001774900000000, -0.0002266700000000 ] - [ 0.0067024400000000, -0.0129800900000000, -0.0043916100000000 ] - [ 0.0002567600000000, 0.0000588100000000, -0.0010364000000000 ] - [ -0.0004253100000000, -0.0000314500000000, 0.0002603200000000 ] - [ -0.0000445500000000, -0.0003374800000000, -0.0004401400000000 ] - [ -0.0005939100000000, 0.0002527700000000, 0.0004081400000000 ] - [ -0.0008130700000000, 0.0006445000000000, -0.0005775400000000 ] - [ -0.0019033400000000, 0.0010298600000000, 0.0022245900000000 ] - [ 0.0001675700000000, -0.0008251700000000, -0.0004163400000000 ] - [ 0.0007204800000000, 0.0002565100000000, 0.0008481600000000 ] - [ 0.0007225200000000, 0.0006577100000000, -0.0006151900000000 ] - [ -0.0034927600000000, 0.0005450900000000, 0.0030786400000000 ] - [ -0.0009170100000000, -0.0005874400000000, -0.0011184000000000 ] - [ -0.0012695300000000, -0.0005254500000000, -0.0014423100000000 ] - [ 0.0005627500000000, -0.0004597600000000, -0.0001683800000000 ] - [ -0.0000177300000000, -0.0004350400000000, 0.0005008500000000 ] - [ -0.0002810300000000, 0.0001056000000000, -0.0005855100000000 ] - [ -0.0006935100000000, 0.0027557000000000, 0.0011549100000000 ] - [ -0.0002809800000000, 0.0009325900000000, -0.0008678000000000 ] - [ 0.0001058800000000, -0.0034006100000000, -0.0015868800000000 ] - [ 0.0000129700000000, 0.0000390400000000, -0.0008367500000000 ] - [ 0.0162490400000000, -0.0057265100000000, -0.0030314600000000 ] - [ 0.0012344000000000, -0.0005154000000000, -0.0016131200000000 ] - [ -0.0004323800000000, 0.0056553800000000, 0.0125120100000000 ] - [ 0.0001612500000000, 0.0002919700000000, -0.0005640100000000 ] - [ -0.0006669300000000, 0.0028617300000000, 0.0005115900000000 ] - [ 0.0001429300000000, 0.0001844100000000, -0.0003841700000000 ] - [ 0.0003227000000000, 0.0005501100000000, -0.0000031500000000 ] - [ 0.0006860300000000, 0.0001142800000000, -0.0006722900000000 ] - [ 0.0008144600000000, -0.0007749300000000, 0.0004327800000000 ] - [ 0.0006173000000000, -0.0002680700000000, -0.0004876700000000 ] - [ -0.0014192600000000, -0.0010594000000000, -0.0008013000000000 ] - [ -0.0004922400000000, 0.0005939600000000, -0.0004286200000000 ] - [ -0.0011832400000000, 0.0009001600000000, 0.0013374200000000 ] - [ -0.0000270500000000, 0.0000577400000000, -0.0006944100000000 ] - [ 0.0014960500000000, -0.0003973700000000, -0.0019094900000000 ] - [ 0.0003578700000000, 0.0008033000000000, -0.0033110100000000 ] - [ -0.0153340600000000, 0.0004597800000000, -0.0102463200000000 ] - [ -0.0007904500000000, 0.0004347800000000, -0.0010434100000000 ] - [ 0.0012863800000000, -0.0027242700000000, 0.0015871400000000 ] - [ 0.0002151700000000, -0.0001973900000000, -0.0005316600000000 ] - [ -0.0009306900000000, 0.0000566200000000, 0.0034813600000000 ] - [ 0.0004329300000000, 0.0004020800000000, -0.0012526900000000 ] - [ -0.0006717200000000, -0.0007349600000000, 0.0007879800000000 ] - [ -0.0007858900000000, -0.0002875500000000, -0.0007339600000000 ] - [ 0.0003206900000000, 0.0000253100000000, 0.0001131600000000 ] - [ -0.0000973000000000, -0.0002627700000000, 0.0000312400000000 ]- atom: 35 displacement: [ 0.0099999962894219, 0.0000000000000000, 0.0000086146124623 ] forces: - [ -0.0029516700000000, 0.0008568200000000, 0.0008551000000000 ] - [ 0.0001533400000000, 0.0005087200000000, -0.0001774100000000 ] - [ 0.0000578900000000, -0.0009481100000000, -0.0002743200000000 ] - [ -0.0004381800000000, -0.0003526800000000, -0.0003838200000000 ] - [ 0.0005084700000000, 0.0009339700000000, -0.0001020200000000 ] - [ -0.0000640700000000, 0.0005778000000000, -0.0000192500000000 ] - [ 0.0000102100000000, -0.0005027700000000, 0.0000926100000000 ] - [ 0.0000582500000000, -0.0005368200000000, 0.0000234200000000 ] - [ -0.0009139900000000, 0.0001065600000000, -0.0002175200000000 ] - [ 0.0008275000000000, 0.0006434400000000, 0.0000490500000000 ] - [ -0.0023955900000000, 0.0016694300000000, -0.0000810800000000 ] - [ -0.0001038100000000, 0.0004501300000000, -0.0003629500000000 ] - [ -0.0014562400000000, 0.0003599700000000, 0.0005583800000000 ] - [ 0.0003367100000000, -0.0002127700000000, -0.0003579700000000 ] - [ 0.0012058900000000, 0.0069004300000000, 0.0002823600000000 ] - [ 0.0001475500000000, -0.0004467300000000, -0.0003018200000000 ] - [ -0.0007300500000000, -0.0000659900000000, -0.0021620900000000 ] - [ -0.0007047800000000, -0.0018182300000000, -0.0004604500000000 ] - [ -0.0001462400000000, 0.0011266200000000, 0.0000642400000000 ] - [ -0.0000676700000000, 0.0003586100000000, -0.0001349200000000 ] - [ 0.0072129800000000, -0.0056842700000000, -0.0039663900000000 ] - [ -0.0007856400000000, 0.0000656700000000, 0.0004055300000000 ] - [ 0.0226806200000000, 0.0138699700000000, 0.0039620800000000 ] - [ -0.0005694100000000, 0.0003652500000000, -0.0002641000000000 ] - [ 0.0589431900000000, -0.0403241900000000, 0.0631586000000000 ] - [ -0.0004017500000000, -0.0006261200000000, -0.0000577200000000 ] - [ -0.0039598600000000, 0.0031646000000000, 0.0069235600000000 ] - [ 0.0003339800000000, -0.0003282300000000, 0.0001707900000000 ] - [ -0.0000722200000000, -0.0001032900000000, 0.0017794000000000 ] - [ -0.0012997600000000, -0.0005363800000000, 0.0026322200000000 ] - [ 0.0006786900000000, -0.0024223300000000, 0.0045790500000000 ] - [ 0.0012245700000000, 0.0008810000000000, 0.0000571900000000 ] - [ 0.0015750300000000, -0.0006047000000000, -0.0003195600000000 ] - [ -0.0002876800000000, -0.0001492500000000, -0.0001187600000000 ] - [ -0.0841685300000000, 0.0393783300000000, -0.0750282100000000 ] - [ -0.0001327500000000, 0.0008875800000000, -0.0001722800000000 ] - [ -0.0006743500000000, -0.0006769400000000, -0.0008592500000000 ] - [ -0.0006694000000000, -0.0010647700000000, -0.0008882300000000 ] - [ 0.0014516100000000, -0.0014451000000000, -0.0012934000000000 ] - [ 0.0003137500000000, -0.0001954700000000, 0.0000138700000000 ] - [ 0.0061722300000000, -0.0176696000000000, 0.0049383200000000 ] - [ 0.0002562100000000, 0.0001538300000000, 0.0002245400000000 ] - [ 0.0003728700000000, 0.0020754700000000, 0.0079952800000000 ] - [ 0.0005718200000000, 0.0008638100000000, 0.0003849600000000 ] - [ 0.0002264800000000, 0.0002044900000000, -0.0000564300000000 ] - [ 0.0006324800000000, 0.0002376500000000, -0.0001977200000000 ] - [ 0.0016126300000000, -0.0008040000000000, 0.0004217900000000 ] - [ 0.0006298400000000, -0.0005147300000000, 0.0001454700000000 ] - [ 0.0002330300000000, 0.0002133700000000, 0.0003118300000000 ] - [ 0.0007601400000000, 0.0012884700000000, 0.0007506000000000 ] - [ 0.0001508700000000, 0.0000400700000000, -0.0002059700000000 ] - [ -0.0004847000000000, 0.0002222800000000, 0.0002748800000000 ] - [ 0.0003033700000000, 0.0000561800000000, -0.0001564300000000 ] - [ -0.0005759200000000, -0.0003914600000000, 0.0006254500000000 ] - [ -0.0008606700000000, -0.0003303500000000, 0.0011531100000000 ] - [ -0.0005026000000000, 0.0006520800000000, 0.0001574600000000 ] - [ 0.0051219800000000, -0.0005952400000000, -0.0038966500000000 ] - [ 0.0000593700000000, -0.0009147700000000, 0.0001797000000000 ] - [ 0.0018628800000000, -0.0008355400000000, 0.0014546500000000 ] - [ 0.0008031500000000, 0.0006203000000000, 0.0003126600000000 ] - [ -0.0001732300000000, -0.0004525400000000, -0.0000692000000000 ] - [ -0.0008272900000000, -0.0005203000000000, -0.0000333500000000 ] - [ 0.0006021600000000, 0.0002047300000000, -0.0000119700000000 ] - [ -0.0003647000000000, -0.0001368300000000, -0.0001239900000000 ] - [ -0.0030455000000000, -0.0010545500000000, -0.0008283500000000 ] - [ -0.0001149700000000, -0.0001485900000000, -0.0000366500000000 ] - [ 0.0001816100000000, 0.0002924100000000, -0.0001908500000000 ] - [ -0.0002772500000000, 0.0007328500000000, -0.0001401900000000 ] - [ -0.0002057300000000, -0.0014144900000000, -0.0001249300000000 ] - [ -0.0002051400000000, -0.0008267300000000, -0.0002293500000000 ] - [ 0.0031732000000000, -0.0080677700000000, 0.0015127500000000 ] - [ 0.0004798800000000, -0.0002329300000000, -0.0001554400000000 ] - [ 0.0013589700000000, -0.0008509500000000, -0.0005254900000000 ] - [ 0.0001677700000000, 0.0001018300000000, 0.0001377900000000 ] - [ 0.0005291500000000, 0.0004519700000000, 0.0000849700000000 ] - [ 0.0001172000000000, 0.0006379800000000, 0.0003029000000000 ] - [ 0.0009053100000000, 0.0009425700000000, -0.0009581500000000 ] - [ -0.0005158400000000, 0.0009623900000000, -0.0002034700000000 ] - [ -0.0060644600000000, -0.0057768600000000, -0.0061410400000000 ] - [ 0.0008468300000000, -0.0004312100000000, -0.0000587500000000 ] - [ -0.0004245900000000, -0.0001199000000000, -0.0004875800000000 ] - [ 0.0001512300000000, 0.0005826800000000, -0.0003514300000000 ] - [ -0.0028249100000000, 0.0037154400000000, -0.0015109100000000 ] - [ -0.0004943300000000, 0.0001409900000000, 0.0001960700000000 ] - [ -0.0048165300000000, 0.0038918200000000, -0.0054755800000000 ] - [ -0.0003207300000000, -0.0001821100000000, -0.0000328100000000 ] - [ -0.0004301000000000, 0.0001620800000000, -0.0007131000000000 ] - [ -0.0011575800000000, 0.0002883300000000, -0.0005473900000000 ] - [ 0.0001778800000000, -0.0013340800000000, 0.0002097700000000 ] - [ 0.0002730700000000, -0.0007809700000000, 0.0003258300000000 ] - [ 0.0003294800000000, -0.0006923800000000, -0.0026960400000000 ] - [ 0.0006912400000000, 0.0005314200000000, -0.0000946700000000 ] - [ 0.0010180800000000, 0.0108395200000000, 0.0053456100000000 ] - [ -0.0005872400000000, -0.0004470500000000, 0.0001335300000000 ] - [ -0.0008259200000000, 0.0003501800000000, 0.0006742600000000 ] - [ 0.0006009200000000, 0.0000089900000000, 0.0003957800000000 ]- atom: 35 displacement: [ -0.0099999962894219, 0.0000000000000000, -0.0000086146124623 ] forces: - [ 0.0029570400000000, 0.0001854500000000, -0.0008582800000000 ] - [ -0.0001510500000000, 0.0005507800000000, 0.0001812500000000 ] - [ -0.0000861500000000, -0.0001321200000000, 0.0002409000000000 ] - [ 0.0004377700000000, -0.0007097400000000, 0.0003802700000000 ] - [ -0.0005057600000000, 0.0001333600000000, 0.0001022600000000 ] - [ 0.0000631200000000, 0.0004766500000000, 0.0000206100000000 ] - [ -0.0000019900000000, -0.0005501600000000, -0.0000922700000000 ] - [ -0.0000595500000000, -0.0005162900000000, -0.0000211200000000 ] - [ 0.0014585200000000, 0.0006510700000000, 0.0005462000000000 ] - [ -0.0002888800000000, 0.0001226000000000, 0.0002904900000000 ] - [ 0.0018445500000000, -0.0008976300000000, -0.0002345500000000 ] - [ -0.0004272200000000, 0.0002903200000000, 0.0000294700000000 ] - [ 0.0014722300000000, -0.0011540600000000, -0.0005364700000000 ] - [ -0.0003357900000000, -0.0005952600000000, 0.0003394500000000 ] - [ -0.0006975700000000, -0.0076032700000000, 0.0000299100000000 ] - [ 0.0003787500000000, -0.0002924900000000, 0.0006212100000000 ] - [ 0.0001851300000000, -0.0006944800000000, 0.0018411000000000 ] - [ 0.0001901700000000, 0.0010813300000000, 0.0001460500000000 ] - [ 0.0001428100000000, -0.0003172200000000, -0.0000710700000000 ] - [ 0.0000943000000000, 0.0004597700000000, 0.0001460400000000 ] - [ -0.0066296400000000, 0.0063845600000000, 0.0043586500000000 ] - [ 0.0013093600000000, 0.0006527800000000, -0.0000848100000000 ] - [ -0.0234153400000000, -0.0132450300000000, -0.0044267400000000 ] - [ 0.0000493000000000, 0.0003714100000000, -0.0000221500000000 ] - [ -0.0592938000000000, 0.0384506200000000, -0.0620946200000000 ] - [ 0.0004087200000000, -0.0002069800000000, 0.0000854500000000 ] - [ 0.0044698800000000, -0.0038847600000000, -0.0065764900000000 ] - [ 0.0001774100000000, -0.0004083400000000, 0.0001248000000000 ] - [ -0.0004284800000000, -0.0006445200000000, -0.0020444200000000 ] - [ 0.0007613300000000, -0.0002078700000000, -0.0029561200000000 ] - [ -0.0005717700000000, 0.0031834900000000, -0.0045535300000000 ] - [ -0.0012349200000000, -0.0000958200000000, -0.0000978200000000 ] - [ -0.0018797700000000, 0.0003122800000000, 0.0001149800000000 ] - [ -0.0001936300000000, -0.0000740200000000, -0.0001551200000000 ] - [ 0.0841313700000000, -0.0365249700000000, 0.0734732600000000 ] - [ -0.0003541700000000, 0.0007576600000000, -0.0003303500000000 ] - [ 0.0001890200000000, -0.0009777100000000, 0.0003618000000000 ] - [ 0.0002034200000000, -0.0005434000000000, 0.0004261600000000 ] - [ -0.0005742400000000, 0.0009605900000000, 0.0008936400000000 ] - [ 0.0005407500000000, -0.0002750400000000, -0.0003980200000000 ] - [ -0.0058836200000000, 0.0180791500000000, -0.0047679000000000 ] - [ 0.0000848000000000, 0.0000990600000000, -0.0000121300000000 ] - [ 0.0001056300000000, -0.0003873700000000, -0.0073790700000000 ] - [ -0.0001030600000000, 0.0007070200000000, 0.0000766100000000 ] - [ 0.0006921200000000, 0.0002973400000000, -0.0003907200000000 ] - [ 0.0002095500000000, 0.0002190400000000, -0.0001610200000000 ] - [ -0.0002111200000000, -0.0001566700000000, -0.0003724500000000 ] - [ 0.0009241100000000, -0.0004368200000000, 0.0000319800000000 ] - [ -0.0004655900000000, 0.0001182600000000, -0.0004688700000000 ] - [ -0.0011258600000000, -0.0009213500000000, -0.0009601300000000 ] - [ -0.0010072000000000, 0.0004326100000000, 0.0005840200000000 ] - [ -0.0003734800000000, 0.0002542800000000, 0.0001062200000000 ] - [ -0.0012250200000000, -0.0005712700000000, 0.0006065100000000 ] - [ -0.0003071900000000, -0.0001019000000000, -0.0002177700000000 ] - [ -0.0006046200000000, 0.0012895300000000, -0.0012306900000000 ] - [ -0.0010418000000000, 0.0002919300000000, -0.0003042200000000 ] - [ -0.0045517300000000, -0.0010039500000000, 0.0042889800000000 ] - [ 0.0004128100000000, -0.0007764100000000, 0.0003133500000000 ] - [ -0.0004089200000000, 0.0017874400000000, -0.0013976800000000 ] - [ 0.0006487100000000, 0.0003306900000000, -0.0003537900000000 ] - [ -0.0012569700000000, -0.0005070800000000, -0.0000481400000000 ] - [ -0.0005990200000000, -0.0004292400000000, 0.0000884200000000 ] - [ -0.0002424600000000, -0.0004630300000000, 0.0002446300000000 ] - [ 0.0007471000000000, -0.0002432600000000, 0.0003319700000000 ] - [ 0.0026639900000000, 0.0007459600000000, 0.0006150700000000 ] - [ -0.0002567300000000, -0.0000650400000000, -0.0002001200000000 ] - [ -0.0006648300000000, 0.0013513600000000, -0.0003101300000000 ] - [ -0.0002058800000000, 0.0008995500000000, -0.0003522200000000 ] - [ -0.0002782900000000, -0.0002656800000000, -0.0003788400000000 ] - [ -0.0002872800000000, -0.0008891100000000, -0.0002925800000000 ] - [ -0.0022568500000000, 0.0074626500000000, -0.0018135000000000 ] - [ 0.0004175300000000, -0.0002573400000000, -0.0002782200000000 ] - [ -0.0009416000000000, 0.0010312200000000, 0.0007766500000000 ] - [ 0.0001754700000000, 0.0002433100000000, 0.0000722900000000 ] - [ -0.0000480300000000, 0.0011716700000000, 0.0004010000000000 ] - [ 0.0003685600000000, 0.0010782000000000, 0.0002067300000000 ] - [ -0.0001151300000000, -0.0005087700000000, 0.0006532400000000 ] - [ 0.0013788700000000, -0.0004838200000000, -0.0001986700000000 ] - [ 0.0075420200000000, 0.0047487900000000, 0.0061320300000000 ] - [ 0.0004970700000000, -0.0005313300000000, 0.0000481400000000 ] - [ -0.0000800000000000, 0.0003826200000000, 0.0002107600000000 ] - [ -0.0005294600000000, -0.0003440000000000, 0.0001168000000000 ] - [ 0.0019082800000000, -0.0032244500000000, 0.0019340900000000 ] - [ -0.0003632000000000, 0.0003354800000000, 0.0001745200000000 ] - [ 0.0039308200000000, -0.0044011100000000, 0.0059162700000000 ] - [ -0.0005480800000000, -0.0002924000000000, 0.0004322000000000 ] - [ -0.0010706600000000, 0.0007860200000000, 0.0005470600000000 ] - [ -0.0002899600000000, 0.0006656100000000, 0.0006192900000000 ] - [ 0.0003011600000000, -0.0003328800000000, 0.0002859500000000 ] - [ 0.0002044000000000, -0.0008669700000000, 0.0001713800000000 ] - [ 0.0010760500000000, 0.0016516500000000, 0.0026652900000000 ] - [ 0.0008746700000000, 0.0004211700000000, 0.0002631900000000 ] - [ -0.0024627100000000, -0.0116533800000000, -0.0053899800000000 ] - [ -0.0008487800000000, -0.0005139400000000, -0.0003146200000000 ] - [ 0.0013022900000000, -0.0006055700000000, -0.0004076200000000 ] - [ -0.0001461000000000, -0.0001210000000000, -0.0001135400000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002918700000000, 0.0031121600000000, -0.0006227800000000 ] - [ 0.0000483500000000, 0.0010705500000000, 0.0003205300000000 ] - [ -0.0002466400000000, 0.0013133600000000, -0.0006916400000000 ] - [ 0.0001070000000000, 0.0001675000000000, 0.0005363800000000 ] - [ -0.0000656200000000, -0.0027722400000000, -0.0001591900000000 ] - [ 0.0000412800000000, 0.0000967400000000, 0.0001398800000000 ] - [ -0.0003798200000000, -0.0022126600000000, 0.0003549400000000 ] - [ 0.0002284500000000, -0.0014982300000000, -0.0003130200000000 ] - [ -0.0024821300000000, -0.0043109700000000, 0.0007796900000000 ] - [ -0.0005380000000000, -0.0012903200000000, -0.0001507500000000 ] - [ 0.0021610800000000, -0.0047714800000000, -0.0019318900000000 ] - [ 0.0001962400000000, -0.0011611300000000, 0.0005658300000000 ] - [ 0.0011201300000000, -0.0061339400000000, -0.0009471900000000 ] - [ -0.0004615400000000, -0.0019772100000000, 0.0007341400000000 ] - [ 0.0019192900000000, -0.0145099900000000, 0.0014421900000000 ] - [ -0.0003270400000000, -0.0011511800000000, -0.0004695600000000 ] - [ 0.0006468700000000, -0.0016974800000000, 0.0043255200000000 ] - [ -0.0032243200000000, -0.0029210500000000, -0.0027887700000000 ] - [ 0.0006027400000000, -0.0038472600000000, -0.0002033000000000 ] - [ -0.0008284800000000, -0.0022121000000000, 0.0001923100000000 ] - [ -0.0075276700000000, 0.0112160300000000, -0.0181777700000000 ] - [ 0.0004066100000000, 0.0017162300000000, 0.0027805400000000 ] - [ 0.0052494300000000, 0.0337492700000000, 0.0114665900000000 ] - [ -0.0004851800000000, 0.0010968600000000, 0.0007250700000000 ] - [ -0.0305569700000000, 0.0835890200000000, -0.0547085500000000 ] - [ -0.0000857200000000, 0.0009804900000000, 0.0005007100000000 ] - [ 0.0099975300000000, 0.0009036300000000, -0.0152278100000000 ] - [ -0.0004552000000000, 0.0004198300000000, 0.0044125300000000 ] - [ 0.0004925400000000, 0.0024503900000000, -0.0062206800000000 ] - [ -0.0094319300000000, 0.0024409800000000, 0.0171080000000000 ] - [ -0.0092092400000000, 0.0143574200000000, 0.0023994500000000 ] - [ 0.0022188800000000, 0.0055314100000000, -0.0000598100000000 ] - [ -0.0022403900000000, 0.0001342800000000, 0.0015715900000000 ] - [ -0.0005435400000000, 0.0000644900000000, -0.0010536100000000 ] - [ 0.0365929400000000, -0.1942589200000000, 0.0743483400000000 ] - [ -0.0001935000000000, -0.0000651900000000, -0.0003379200000000 ] - [ -0.0000098000000000, -0.0052089700000000, -0.0009640600000000 ] - [ -0.0004005100000000, -0.0052187600000000, -0.0022867300000000 ] - [ -0.0018893500000000, 0.0026026500000000, 0.0018086900000000 ] - [ 0.0005313100000000, 0.0000510800000000, -0.0001820400000000 ] - [ -0.0082023100000000, 0.0211520700000000, -0.0054124100000000 ] - [ 0.0003679500000000, -0.0001884600000000, 0.0001654400000000 ] - [ -0.0009868100000000, -0.0131640900000000, -0.0026850500000000 ] - [ 0.0002072700000000, -0.0005899300000000, -0.0002557400000000 ] - [ 0.0007276000000000, 0.0012063400000000, -0.0002197400000000 ] - [ 0.0017914200000000, 0.0016550700000000, -0.0014180500000000 ] - [ -0.0002230100000000, 0.0010153000000000, -0.0006770200000000 ] - [ 0.0007027900000000, -0.0000596100000000, -0.0001912300000000 ] - [ -0.0004378200000000, -0.0005046100000000, -0.0011771900000000 ] - [ 0.0004583300000000, -0.0012470600000000, 0.0021968800000000 ] - [ -0.0017715500000000, 0.0019410300000000, 0.0015957400000000 ] - [ -0.0004331800000000, 0.0008158000000000, -0.0000182100000000 ] - [ 0.0003114400000000, 0.0011996900000000, 0.0005365000000000 ] - [ -0.0000119900000000, 0.0003893800000000, -0.0009556800000000 ] - [ -0.0013769900000000, 0.0020271700000000, -0.0025996000000000 ] - [ -0.0005786500000000, 0.0008731800000000, 0.0004245600000000 ] - [ 0.0004566800000000, -0.0080697400000000, 0.0034346700000000 ] - [ 0.0001496400000000, -0.0029117000000000, 0.0000949500000000 ] - [ -0.0008518700000000, 0.0030741200000000, -0.0023950100000000 ] - [ 0.0012653400000000, 0.0008704800000000, 0.0009561000000000 ] - [ -0.0000857300000000, 0.0008730500000000, 0.0008549700000000 ] - [ -0.0006602800000000, -0.0000844000000000, -0.0000336100000000 ] - [ 0.0022047400000000, 0.0001915400000000, -0.0009490200000000 ] - [ 0.0004857800000000, -0.0001976700000000, 0.0010316000000000 ] - [ -0.0004787500000000, 0.0089691300000000, -0.0022835900000000 ] - [ -0.0001402400000000, -0.0000199000000000, -0.0002047700000000 ] - [ -0.0008098600000000, 0.0043206700000000, -0.0006559500000000 ] - [ -0.0003365700000000, 0.0018965800000000, -0.0006503400000000 ] - [ -0.0002352300000000, 0.0015500400000000, -0.0002791000000000 ] - [ 0.0003024500000000, 0.0015714600000000, 0.0004833400000000 ] - [ -0.0166726500000000, 0.0107952600000000, -0.0017451800000000 ] - [ 0.0007396800000000, -0.0007112300000000, -0.0008711200000000 ] - [ -0.0019905700000000, 0.0028032000000000, 0.0013390600000000 ] - [ -0.0000352600000000, 0.0009077600000000, -0.0006765500000000 ] - [ 0.0006572900000000, 0.0046386500000000, 0.0013757000000000 ] - [ 0.0004278200000000, 0.0020461500000000, 0.0002875900000000 ] - [ 0.0025024600000000, -0.0009235100000000, -0.0018879500000000 ] - [ -0.0000888700000000, -0.0025386800000000, 0.0030788900000000 ] - [ 0.0036308100000000, 0.0120095200000000, 0.0175911800000000 ] - [ 0.0007877100000000, -0.0007761100000000, -0.0006617500000000 ] - [ 0.0001277700000000, 0.0012895800000000, 0.0009701500000000 ] - [ 0.0031356600000000, 0.0035884400000000, -0.0016030700000000 ] - [ 0.0101975800000000, 0.0039615200000000, -0.0134057000000000 ] - [ -0.0004270800000000, -0.0005841800000000, -0.0001467700000000 ] - [ 0.0081638000000000, 0.0107928500000000, -0.0267220900000000 ] - [ -0.0005060400000000, -0.0008157200000000, 0.0004618700000000 ] - [ -0.0020556400000000, -0.0003232500000000, 0.0016230000000000 ] - [ -0.0007409900000000, 0.0001111700000000, -0.0050597600000000 ] - [ -0.0002184900000000, 0.0025217900000000, -0.0003455500000000 ] - [ 0.0002899800000000, 0.0004858400000000, -0.0000402800000000 ] - [ -0.0017541100000000, 0.0023321600000000, 0.0078418200000000 ] - [ 0.0012153700000000, 0.0000606300000000, -0.0015229700000000 ] - [ 0.0076201900000000, 0.0081527500000000, 0.0102847900000000 ] - [ -0.0008314200000000, -0.0007775400000000, -0.0005981900000000 ] - [ 0.0026934300000000, 0.0026159600000000, 0.0033418600000000 ] - [ 0.0000510100000000, -0.0000632000000000, -0.0006382600000000 ]- atom: 35 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002942200000000, -0.0020422400000000, 0.0006184300000000 ] - [ -0.0000479100000000, -0.0000132400000000, -0.0003175800000000 ] - [ 0.0002481100000000, -0.0023532600000000, 0.0006771900000000 ] - [ -0.0001005600000000, -0.0012182400000000, -0.0005163600000000 ] - [ 0.0000609900000000, 0.0037720100000000, 0.0001474800000000 ] - [ -0.0000420900000000, 0.0009616600000000, -0.0001382300000000 ] - [ 0.0003858100000000, 0.0011373500000000, -0.0003805600000000 ] - [ -0.0002336300000000, 0.0004267900000000, 0.0003358300000000 ] - [ 0.0029604100000000, 0.0050925500000000, -0.0004008800000000 ] - [ 0.0010748300000000, 0.0020437600000000, 0.0004282800000000 ] - [ -0.0026424600000000, 0.0055542600000000, 0.0015421600000000 ] - [ -0.0007392300000000, 0.0019216600000000, -0.0008292600000000 ] - [ -0.0011151100000000, 0.0052225500000000, 0.0009416100000000 ] - [ 0.0004589900000000, 0.0011379900000000, -0.0007303700000000 ] - [ -0.0014377900000000, 0.0136325300000000, -0.0012063500000000 ] - [ 0.0008658700000000, 0.0003650800000000, 0.0008305100000000 ] - [ -0.0011821400000000, 0.0009041900000000, -0.0046682300000000 ] - [ 0.0027275200000000, 0.0021209100000000, 0.0025387000000000 ] - [ -0.0006119200000000, 0.0046720000000000, 0.0001091300000000 ] - [ 0.0008376400000000, 0.0030326200000000, -0.0000987700000000 ] - [ 0.0080207000000000, -0.0103776500000000, 0.0184477000000000 ] - [ 0.0001236400000000, -0.0009649500000000, -0.0024904900000000 ] - [ -0.0053091500000000, -0.0286183500000000, -0.0117439400000000 ] - [ -0.0000549000000000, -0.0003439500000000, -0.0009972700000000 ] - [ 0.0321865300000000, -0.0854658900000000, 0.0576282500000000 ] - [ 0.0000849300000000, -0.0017802000000000, -0.0004979900000000 ] - [ -0.0094460300000000, -0.0015439900000000, 0.0154459000000000 ] - [ 0.0009785400000000, -0.0011534200000000, -0.0040246900000000 ] - [ -0.0010134600000000, -0.0031632500000000, 0.0058252800000000 ] - [ 0.0088800700000000, -0.0030775100000000, -0.0173104800000000 ] - [ 0.0091742600000000, -0.0134491500000000, -0.0024562600000000 ] - [ -0.0022443300000000, -0.0047053700000000, 0.0001079100000000 ] - [ 0.0018442200000000, -0.0004573800000000, -0.0017853800000000 ] - [ 0.0001592000000000, -0.0003551800000000, 0.0008172600000000 ] - [ -0.0392088000000000, 0.1921022100000000, -0.0781129700000000 ] - [ -0.0002915500000000, 0.0017249800000000, -0.0001697100000000 ] - [ -0.0004792900000000, 0.0035229200000000, 0.0004667600000000 ] - [ -0.0000844300000000, 0.0035262400000000, 0.0017497300000000 ] - [ 0.0027645700000000, -0.0030556600000000, -0.0021596400000000 ] - [ 0.0003422100000000, -0.0005341500000000, -0.0001982400000000 ] - [ 0.0082762100000000, -0.0205381000000000, 0.0054954100000000 ] - [ 0.0000215200000000, 0.0004479200000000, 0.0000581700000000 ] - [ 0.0014449100000000, 0.0148111100000000, 0.0031440600000000 ] - [ 0.0002838700000000, 0.0022653100000000, 0.0007664300000000 ] - [ 0.0001443600000000, -0.0007293800000000, -0.0001466900000000 ] - [ -0.0008812000000000, -0.0011574600000000, 0.0009788000000000 ] - [ 0.0016571800000000, -0.0019788800000000, 0.0007127400000000 ] - [ 0.0008039600000000, -0.0008941300000000, 0.0002499500000000 ] - [ 0.0000366800000000, 0.0007748700000000, 0.0009443300000000 ] - [ -0.0009031800000000, 0.0014909100000000, -0.0024405200000000 ] - [ 0.0008667900000000, -0.0014427400000000, -0.0011639300000000 ] - [ -0.0004323600000000, -0.0003368200000000, 0.0003679000000000 ] - [ -0.0011938400000000, -0.0016599800000000, -0.0001773200000000 ] - [ -0.0008615100000000, -0.0008666500000000, 0.0013447000000000 ] - [ -0.0000903200000000, -0.0010490700000000, 0.0025509000000000 ] - [ -0.0008831300000000, 0.0000995000000000, -0.0005138800000000 ] - [ -0.0000006000000000, 0.0063635500000000, -0.0028731800000000 ] - [ 0.0003343100000000, 0.0012364700000000, 0.0003909400000000 ] - [ 0.0023021500000000, -0.0020886800000000, 0.0024591900000000 ] - [ 0.0001783100000000, 0.0000979900000000, -0.0009226100000000 ] - [ -0.0013448400000000, -0.0018385700000000, -0.0008673600000000 ] - [ -0.0008390100000000, -0.0008683900000000, -0.0000097200000000 ] - [ -0.0018198200000000, -0.0005240500000000, 0.0011589300000000 ] - [ -0.0001028300000000, -0.0001068100000000, -0.0007994000000000 ] - [ 0.0001406400000000, -0.0091464400000000, 0.0020777100000000 ] - [ -0.0002144600000000, -0.0002395600000000, -0.0000282900000000 ] - [ 0.0002922000000000, -0.0026260300000000, 0.0001483600000000 ] - [ -0.0001517900000000, -0.0002207100000000, 0.0001377000000000 ] - [ -0.0002456300000000, -0.0031797600000000, -0.0001942000000000 ] - [ -0.0008262100000000, -0.0031783400000000, -0.0010327100000000 ] - [ 0.0178233700000000, -0.0115086600000000, 0.0014402200000000 ] - [ 0.0001504000000000, 0.0002086500000000, 0.0004604400000000 ] - [ 0.0023015700000000, -0.0025995700000000, -0.0010501200000000 ] - [ 0.0004287200000000, -0.0006484600000000, 0.0008978500000000 ] - [ -0.0001425700000000, -0.0029312500000000, -0.0008632200000000 ] - [ 0.0000612100000000, -0.0003519000000000, 0.0002270500000000 ] - [ -0.0016000000000000, 0.0014256700000000, 0.0014928300000000 ] - [ 0.0010159500000000, 0.0030370400000000, -0.0035054000000000 ] - [ -0.0021563400000000, -0.0127759600000000, -0.0172012700000000 ] - [ 0.0006994800000000, -0.0001699300000000, 0.0007253800000000 ] - [ -0.0005326700000000, -0.0010301700000000, -0.0011969900000000 ] - [ -0.0034499000000000, -0.0033974000000000, 0.0013110200000000 ] - [ -0.0109239900000000, -0.0033374500000000, 0.0135624800000000 ] - [ -0.0004427200000000, 0.0010779400000000, 0.0005249100000000 ] - [ -0.0091585700000000, -0.0115191500000000, 0.0274015200000000 ] - [ -0.0003855700000000, 0.0003067200000000, -0.0000605300000000 ] - [ 0.0005848800000000, 0.0012546000000000, -0.0016430600000000 ] - [ -0.0007128500000000, 0.0008184300000000, 0.0049584900000000 ] - [ 0.0007456400000000, -0.0041366000000000, 0.0008995200000000 ] - [ 0.0001868100000000, -0.0021019800000000, 0.0005066900000000 ] - [ 0.0032352800000000, -0.0014213300000000, -0.0077738100000000 ] - [ 0.0002601300000000, 0.0008749300000000, 0.0015442800000000 ] - [ -0.0089065000000000, -0.0089887000000000, -0.0101705000000000 ] - [ -0.0006472400000000, -0.0001691000000000, 0.0005417300000000 ] - [ -0.0023463300000000, -0.0028368400000000, -0.0031449200000000 ] - [ 0.0003193600000000, -0.0001978100000000, 0.0008745700000000 ]- atom: 35 displacement: [ -0.0038555636365046, 0.0000000000000000, 0.0092268428535910 ] forces: - [ 0.0009265200000000, 0.0000115000000000, 0.0012072900000000 ] - [ -0.0001641600000000, 0.0004922200000000, -0.0008783200000000 ] - [ -0.0001666300000000, -0.0009885100000000, 0.0005967400000000 ] - [ -0.0004509300000000, -0.0003393800000000, -0.0007768000000000 ] - [ -0.0003366700000000, 0.0012367600000000, 0.0007197900000000 ] - [ 0.0000561000000000, 0.0005498700000000, -0.0004644800000000 ] - [ 0.0001899700000000, 0.0002914700000000, 0.0000745200000000 ] - [ 0.0000417700000000, -0.0006308400000000, -0.0003567500000000 ] - [ 0.0026896900000000, 0.0025547500000000, 0.0017968500000000 ] - [ -0.0003922500000000, -0.0005742200000000, -0.0013250000000000 ] - [ 0.0004668800000000, -0.0002392000000000, 0.0022638700000000 ] - [ -0.0007658000000000, 0.0012550100000000, -0.0021249400000000 ] - [ -0.0006910500000000, 0.0002300500000000, 0.0015276300000000 ] - [ 0.0004230300000000, -0.0001493800000000, -0.0013597700000000 ] - [ 0.0003871200000000, 0.0038993500000000, 0.0016126800000000 ] - [ 0.0001564700000000, -0.0001279400000000, -0.0013500900000000 ] - [ -0.0001638700000000, 0.0004541100000000, -0.0017101100000000 ] - [ -0.0009871000000000, -0.0013989700000000, -0.0000973700000000 ] - [ -0.0002404100000000, 0.0008595700000000, 0.0005312700000000 ] - [ 0.0002773300000000, 0.0008276500000000, -0.0006833500000000 ] - [ -0.0061869400000000, -0.0083304600000000, 0.0024362100000000 ] - [ 0.0010687900000000, 0.0005456300000000, -0.0035351500000000 ] - [ -0.0041150000000000, 0.0151191400000000, 0.0226330000000000 ] - [ 0.0001061500000000, 0.0005315000000000, -0.0031797200000000 ] - [ 0.0333644700000000, -0.0536577500000000, 0.1013153200000000 ] - [ 0.0008735500000000, -0.0007331600000000, -0.0024375900000000 ] - [ 0.0018996100000000, -0.0058700200000000, 0.0050268000000000 ] - [ 0.0006531300000000, 0.0003958200000000, -0.0036771100000000 ] - [ 0.0000870300000000, -0.0028691500000000, -0.0033440000000000 ] - [ 0.0051431600000000, 0.0003494500000000, -0.0092153000000000 ] - [ 0.0089874200000000, -0.0024030200000000, -0.0072793100000000 ] - [ 0.0013516400000000, -0.0004413900000000, -0.0032931900000000 ] - [ -0.0004574500000000, 0.0009233700000000, -0.0013138100000000 ] - [ 0.0001109000000000, -0.0005523400000000, 0.0008791300000000 ] - [ -0.0371852500000000, 0.0576926200000000, -0.1381644300000000 ] - [ -0.0002077600000000, 0.0007348000000000, 0.0006966300000000 ] - [ -0.0006663000000000, 0.0009607300000000, 0.0012887500000000 ] - [ -0.0006358600000000, -0.0000699100000000, 0.0013029000000000 ] - [ 0.0014929600000000, -0.0011481700000000, -0.0019724400000000 ] - [ 0.0000675000000000, -0.0001432300000000, 0.0006528200000000 ] - [ 0.0047129700000000, -0.0070848000000000, -0.0008345900000000 ] - [ 0.0002036100000000, 0.0000710800000000, 0.0007616600000000 ] - [ 0.0073479200000000, 0.0030747700000000, 0.0070540700000000 ] - [ 0.0002369100000000, 0.0012851200000000, 0.0013492800000000 ] - [ 0.0005820700000000, 0.0004478600000000, -0.0001218600000000 ] - [ -0.0001440500000000, -0.0002441600000000, 0.0001230200000000 ] - [ 0.0004110700000000, -0.0006824800000000, -0.0008626900000000 ] - [ 0.0009347900000000, -0.0004456300000000, 0.0008779100000000 ] - [ -0.0003968500000000, -0.0001195900000000, 0.0005501900000000 ] - [ 0.0004445700000000, 0.0018865200000000, -0.0005290600000000 ] - [ -0.0001967800000000, 0.0002216200000000, -0.0005607900000000 ] - [ -0.0006392400000000, 0.0001424600000000, 0.0008683800000000 ] - [ 0.0002130400000000, 0.0000535200000000, -0.0007543800000000 ] - [ -0.0008640100000000, -0.0005851400000000, 0.0010185000000000 ] - [ -0.0004733600000000, -0.0000930100000000, 0.0004476000000000 ] - [ -0.0005772000000000, 0.0006407600000000, 0.0003100100000000 ] - [ -0.0053766100000000, 0.0019743100000000, 0.0014937400000000 ] - [ 0.0002486100000000, -0.0009188100000000, 0.0013868300000000 ] - [ 0.0013053800000000, -0.0004747400000000, 0.0004441700000000 ] - [ 0.0009324000000000, 0.0005751800000000, 0.0007472600000000 ] - [ -0.0014693700000000, -0.0007418600000000, -0.0013942700000000 ] - [ -0.0005365800000000, -0.0004934800000000, 0.0009005800000000 ] - [ -0.0010962300000000, -0.0009256200000000, 0.0001847100000000 ] - [ 0.0004891600000000, 0.0007155800000000, 0.0008273900000000 ] - [ -0.0004050900000000, -0.0013501200000000, -0.0018033700000000 ] - [ -0.0001946100000000, -0.0002281400000000, 0.0004800100000000 ] - [ -0.0003483200000000, 0.0006686200000000, -0.0009108700000000 ] - [ -0.0001236300000000, 0.0005036300000000, 0.0003783500000000 ] - [ -0.0002348200000000, -0.0013210100000000, -0.0001576000000000 ] - [ -0.0001372600000000, -0.0007746200000000, -0.0001172100000000 ] - [ 0.0036623000000000, -0.0001056900000000, -0.0075411200000000 ] - [ -0.0002764800000000, 0.0000920400000000, 0.0012178500000000 ] - [ 0.0000816900000000, 0.0004516800000000, -0.0008265200000000 ] - [ 0.0003536500000000, -0.0003851200000000, 0.0009578000000000 ] - [ -0.0000273100000000, -0.0000544200000000, -0.0005213300000000 ] - [ 0.0003396300000000, 0.0008728500000000, 0.0007335000000000 ] - [ -0.0018782400000000, -0.0002797600000000, 0.0022867800000000 ] - [ -0.0002401100000000, 0.0007036700000000, 0.0013485900000000 ] - [ 0.0031367200000000, 0.0147068300000000, 0.0052299700000000 ] - [ 0.0006891900000000, -0.0005661200000000, 0.0014448100000000 ] - [ -0.0000004400000000, 0.0008012100000000, 0.0006545100000000 ] - [ -0.0021140500000000, -0.0017633600000000, 0.0005584900000000 ] - [ -0.0092053700000000, -0.0117573600000000, 0.0117906000000000 ] - [ -0.0013588300000000, 0.0008483800000000, 0.0017800100000000 ] - [ -0.0014886600000000, -0.0097965500000000, 0.0095952500000000 ] - [ -0.0011209800000000, -0.0002161000000000, 0.0014424100000000 ] - [ -0.0014098300000000, 0.0012247100000000, 0.0003574500000000 ] - [ -0.0008283200000000, 0.0000982800000000, 0.0026826300000000 ] - [ 0.0002265100000000, -0.0012354400000000, -0.0001230600000000 ] - [ 0.0002908000000000, -0.0010826100000000, 0.0007063200000000 ] - [ -0.0011317600000000, 0.0042996200000000, 0.0015603200000000 ] - [ 0.0003726000000000, 0.0003077700000000, 0.0013201200000000 ] - [ -0.0003835300000000, -0.0017311200000000, -0.0085387400000000 ] - [ -0.0007799300000000, -0.0004678800000000, 0.0011687900000000 ] - [ 0.0012119800000000, 0.0004618600000000, -0.0001069100000000 ] - [ 0.0000225300000000, -0.0004534700000000, 0.0006414000000000 ]- atom: 35 displacement: [ 0.0038555636365046, 0.0000000000000000, -0.0092268428535910 ] forces: - [ -0.0009303900000000, 0.0010350400000000, -0.0012006300000000 ] - [ 0.0001638400000000, 0.0005632200000000, 0.0008773900000000 ] - [ 0.0001443000000000, -0.0000768100000000, -0.0006087900000000 ] - [ 0.0004498300000000, -0.0007145800000000, 0.0007740000000000 ] - [ 0.0003336400000000, -0.0001746600000000, -0.0007174300000000 ] - [ -0.0000565400000000, 0.0005056500000000, 0.0004641900000000 ] - [ -0.0001891400000000, -0.0013437200000000, -0.0000778900000000 ] - [ -0.0000440500000000, -0.0004226500000000, 0.0003578600000000 ] - [ -0.0021541100000000, -0.0017890200000000, -0.0014838500000000 ] - [ 0.0009170600000000, 0.0013125300000000, 0.0016296700000000 ] - [ -0.0009821300000000, 0.0009846800000000, -0.0025691200000000 ] - [ 0.0002348700000000, -0.0005068600000000, 0.0018069100000000 ] - [ 0.0006894700000000, -0.0010272900000000, -0.0015255200000000 ] - [ -0.0004236700000000, -0.0006614300000000, 0.0013555200000000 ] - [ 0.0001230000000000, -0.0046141500000000, -0.0013161200000000 ] - [ 0.0003703300000000, -0.0006074400000000, 0.0016634600000000 ] - [ -0.0003718200000000, -0.0012069500000000, 0.0013974300000000 ] - [ 0.0004783500000000, 0.0006607600000000, -0.0002007200000000 ] - [ 0.0002392200000000, -0.0000435800000000, -0.0005329000000000 ] - [ -0.0002804800000000, -0.0000142700000000, 0.0006825800000000 ] - [ 0.0067350700000000, 0.0090065000000000, -0.0020218300000000 ] - [ -0.0005431800000000, 0.0002020100000000, 0.0038442900000000 ] - [ 0.0035252000000000, -0.0144378600000000, -0.0231611500000000 ] - [ -0.0006251300000000, 0.0002049700000000, 0.0028588600000000 ] - [ -0.0316245800000000, 0.0507299900000000, -0.0998642500000000 ] - [ -0.0008692800000000, -0.0000761100000000, 0.0024347100000000 ] - [ -0.0013560500000000, 0.0051291400000000, -0.0047032500000000 ] - [ -0.0001254600000000, -0.0011380900000000, 0.0039744300000000 ] - [ -0.0006134800000000, 0.0021240900000000, 0.0030218400000000 ] - [ -0.0056278700000000, -0.0010863300000000, 0.0088244900000000 ] - [ -0.0089717600000000, 0.0031889800000000, 0.0072817800000000 ] - [ -0.0013627200000000, 0.0012255700000000, 0.0032843000000000 ] - [ 0.0000711600000000, -0.0011848900000000, 0.0010768900000000 ] - [ -0.0004936000000000, 0.0003060200000000, -0.0011071500000000 ] - [ 0.0347379400000000, -0.0537416300000000, 0.1362949300000000 ] - [ -0.0002699100000000, 0.0009151600000000, -0.0011860000000000 ] - [ 0.0001881200000000, -0.0026197100000000, -0.0017794900000000 ] - [ 0.0001569900000000, -0.0015760600000000, -0.0017884100000000 ] - [ -0.0006175600000000, 0.0006680700000000, 0.0015808600000000 ] - [ 0.0008028100000000, -0.0003395500000000, -0.0010340500000000 ] - [ -0.0043573300000000, 0.0073176400000000, 0.0010913200000000 ] - [ 0.0001783400000000, 0.0001783400000000, -0.0005289500000000 ] - [ -0.0067107900000000, -0.0013622000000000, -0.0064214800000000 ] - [ 0.0002403300000000, 0.0003663300000000, -0.0008585900000000 ] - [ 0.0002860000000000, 0.0000305200000000, -0.0002616200000000 ] - [ 0.0010173000000000, 0.0007243800000000, -0.0005155800000000 ] - [ 0.0010562800000000, -0.0002818100000000, 0.0009149400000000 ] - [ 0.0005312800000000, -0.0005179200000000, -0.0007990800000000 ] - [ 0.0000177600000000, 0.0003602200000000, -0.0007821900000000 ] - [ -0.0008375000000000, -0.0016291200000000, 0.0002823700000000 ] - [ -0.0006859700000000, 0.0002637100000000, 0.0009612400000000 ] - [ -0.0002269200000000, 0.0003329000000000, -0.0004893900000000 ] - [ -0.0010853700000000, -0.0005385700000000, 0.0011262900000000 ] - [ -0.0000022000000000, 0.0001075200000000, -0.0006399700000000 ] - [ -0.0009812300000000, 0.0010531000000000, -0.0004915500000000 ] - [ -0.0008840500000000, 0.0003200400000000, -0.0003818700000000 ] - [ 0.0059277900000000, -0.0036508600000000, -0.0010131100000000 ] - [ 0.0002306100000000, -0.0007300100000000, -0.0008885900000000 ] - [ 0.0001676200000000, 0.0014359900000000, -0.0003504100000000 ] - [ 0.0005288300000000, 0.0003854100000000, -0.0006802000000000 ] - [ -0.0000205700000000, -0.0002249000000000, 0.0013105900000000 ] - [ -0.0009264100000000, -0.0004693100000000, -0.0009692100000000 ] - [ 0.0014694800000000, 0.0006628500000000, 0.0000504000000000 ] - [ -0.0000985000000000, -0.0009508100000000, -0.0005869100000000 ] - [ 0.0000317500000000, 0.0010511900000000, 0.0015855900000000 ] - [ -0.0001791000000000, -0.0000175200000000, -0.0007095900000000 ] - [ -0.0001263400000000, 0.0010055200000000, 0.0004138800000000 ] - [ -0.0003536600000000, 0.0011396800000000, -0.0008667000000000 ] - [ -0.0002427600000000, -0.0003280700000000, -0.0003352600000000 ] - [ -0.0003423400000000, -0.0008796400000000, -0.0003765700000000 ] - [ -0.0026836800000000, -0.0004092000000000, 0.0070909500000000 ] - [ 0.0011428000000000, -0.0005678300000000, -0.0016022500000000 ] - [ 0.0003062200000000, -0.0001916100000000, 0.0010580800000000 ] - [ 0.0000216500000000, 0.0006358400000000, -0.0007248000000000 ] - [ 0.0005058900000000, 0.0017125700000000, 0.0010168900000000 ] - [ 0.0001387400000000, 0.0007780800000000, -0.0002370700000000 ] - [ 0.0027416300000000, 0.0007576400000000, -0.0026649600000000 ] - [ 0.0011174300000000, -0.0002070500000000, -0.0017538200000000 ] - [ -0.0016779900000000, -0.0154948900000000, -0.0051278400000000 ] - [ 0.0007770000000000, -0.0003974800000000, -0.0013738500000000 ] - [ -0.0003691700000000, -0.0005424800000000, -0.0008781100000000 ] - [ 0.0017262800000000, 0.0019960400000000, -0.0007821300000000 ] - [ 0.0084236400000000, 0.0124550500000000, -0.0116062200000000 ] - [ 0.0004876600000000, -0.0003645400000000, -0.0013934000000000 ] - [ 0.0005499100000000, 0.0090425900000000, -0.0089567600000000 ] - [ 0.0002449200000000, -0.0002629000000000, -0.0010471700000000 ] - [ -0.0000739300000000, -0.0002609800000000, -0.0004143700000000 ] - [ -0.0006472000000000, 0.0008652700000000, -0.0027372100000000 ] - [ 0.0002520900000000, -0.0004348900000000, 0.0006167200000000 ] - [ 0.0001877500000000, -0.0005749800000000, -0.0002100800000000 ] - [ 0.0026189500000000, -0.0033696000000000, -0.0014902000000000 ] - [ 0.0010915100000000, 0.0006546900000000, -0.0012536600000000 ] - [ -0.0011298700000000, 0.0007018200000000, 0.0084178800000000 ] - [ -0.0006932900000000, -0.0004970200000000, -0.0012429700000000 ] - [ -0.0008530600000000, -0.0007390200000000, 0.0003135600000000 ] - [ 0.0003434900000000, 0.0002015500000000, -0.0004148000000000 ]- atom: 39 displacement: [ 0.0099999962894219, 0.0000000000000000, 0.0000086146124623 ] forces: - [ 0.0012960300000000, -0.0001077900000000, -0.0009800400000000 ] - [ -0.0000648000000000, 0.0005903100000000, 0.0004839900000000 ] - [ 0.0003098400000000, 0.0001064400000000, 0.0000722900000000 ] - [ -0.0001001700000000, -0.0004217200000000, 0.0001897400000000 ] - [ -0.0015347500000000, -0.0006195000000000, -0.0009502300000000 ] - [ 0.0001314200000000, 0.0004594300000000, 0.0004589200000000 ] - [ -0.0013071300000000, -0.0013473300000000, -0.0000575500000000 ] - [ 0.0002637500000000, -0.0006982000000000, 0.0000571200000000 ] - [ 0.0017594300000000, 0.0071472200000000, -0.0000560800000000 ] - [ -0.0007438000000000, 0.0003415200000000, 0.0025441700000000 ] - [ 0.0030967700000000, 0.0122640200000000, -0.0041231100000000 ] - [ -0.0007993300000000, 0.0002558500000000, 0.0021377200000000 ] - [ 0.1165356900000000, -0.0835574700000000, -0.0479161800000000 ] - [ -0.0010431700000000, -0.0006736400000000, 0.0019885300000000 ] - [ 0.0149341300000000, -0.0016534400000000, 0.0002056800000000 ] - [ -0.0003067900000000, -0.0011612900000000, 0.0041497900000000 ] - [ 0.0004459200000000, 0.0000823100000000, 0.0036922300000000 ] - [ -0.0075297700000000, -0.0036306400000000, 0.0156395800000000 ] - [ 0.0063514400000000, -0.0050613200000000, 0.0034769300000000 ] - [ -0.0006482800000000, 0.0013570900000000, 0.0029240600000000 ] - [ -0.0049591700000000, -0.0030857600000000, -0.0055675300000000 ] - [ 0.0009054700000000, 0.0013470600000000, 0.0020775300000000 ] - [ -0.0074275800000000, 0.0132313900000000, -0.0057351400000000 ] - [ 0.0004409000000000, -0.0004825700000000, 0.0015264700000000 ] - [ -0.0004200600000000, 0.0017861800000000, -0.0018578100000000 ] - [ -0.0001792000000000, -0.0001753000000000, 0.0009866800000000 ] - [ -0.0004027800000000, 0.0030529100000000, -0.0007742300000000 ] - [ 0.0003126400000000, -0.0003245600000000, 0.0010721400000000 ] - [ -0.0009201700000000, 0.0003213700000000, -0.0005032200000000 ] - [ 0.0007496200000000, 0.0012369900000000, -0.0002966500000000 ] - [ -0.0020492400000000, 0.0025674300000000, 0.0005301700000000 ] - [ 0.0002395900000000, 0.0005247000000000, -0.0001673900000000 ] - [ -0.0002974000000000, -0.0013282300000000, 0.0006627800000000 ] - [ -0.0000905400000000, -0.0002191300000000, -0.0005067100000000 ] - [ 0.0007689500000000, -0.0015102900000000, 0.0013144800000000 ] - [ -0.0003672000000000, 0.0009098500000000, -0.0006979600000000 ] - [ -0.0000481800000000, -0.0021534900000000, -0.0007970500000000 ] - [ -0.0004354700000000, -0.0011313900000000, -0.0001718800000000 ] - [ -0.1731387200000000, 0.1096496600000000, 0.0876039500000000 ] - [ 0.0010759100000000, -0.0004315200000000, -0.0013874000000000 ] - [ 0.0050481900000000, -0.0116704700000000, -0.0056134800000000 ] - [ -0.0000058500000000, 0.0007262100000000, -0.0007291600000000 ] - [ 0.0009667400000000, 0.0000879000000000, 0.0012578500000000 ] - [ 0.0000997100000000, 0.0004195200000000, -0.0002696300000000 ] - [ 0.0010142800000000, 0.0019152300000000, -0.0024539200000000 ] - [ 0.0010150100000000, -0.0004641800000000, -0.0014761500000000 ] - [ 0.0006555200000000, -0.0023831200000000, -0.0002900300000000 ] - [ 0.0007550800000000, -0.0004192800000000, -0.0009455500000000 ] - [ -0.0005946300000000, -0.0002042000000000, -0.0008053100000000 ] - [ 0.0018495700000000, 0.0024085800000000, -0.0000945100000000 ] - [ -0.0031762100000000, 0.0011170300000000, 0.0026091000000000 ] - [ 0.0004620200000000, -0.0004333300000000, -0.0013057000000000 ] - [ 0.0212341300000000, 0.0002462300000000, -0.0221410200000000 ] - [ 0.0002097700000000, 0.0001711300000000, -0.0013742500000000 ] - [ -0.0018875900000000, 0.0006477800000000, -0.0048217900000000 ] - [ -0.0008288500000000, 0.0009162400000000, -0.0035710800000000 ] - [ 0.0008197500000000, -0.0021346400000000, 0.0007527100000000 ] - [ 0.0001957600000000, -0.0008426200000000, 0.0000163300000000 ] - [ -0.0020517500000000, 0.0010669300000000, 0.0028688300000000 ] - [ 0.0014092500000000, 0.0006986800000000, -0.0012069000000000 ] - [ -0.0020736200000000, -0.0017116900000000, 0.0009342500000000 ] - [ -0.0006704500000000, -0.0004746700000000, -0.0008683200000000 ] - [ -0.0002918500000000, -0.0009240900000000, -0.0000993000000000 ] - [ 0.0005120500000000, -0.0000791600000000, -0.0001764100000000 ] - [ 0.0199234500000000, -0.0092359400000000, -0.0091125200000000 ] - [ -0.0006565500000000, 0.0003818000000000, -0.0011591700000000 ] - [ 0.0024130900000000, -0.0162570700000000, 0.0042711200000000 ] - [ -0.0001836500000000, 0.0011204500000000, -0.0009907300000000 ] - [ -0.0011986200000000, -0.0002648800000000, -0.0013797100000000 ] - [ 0.0002478600000000, -0.0028710800000000, -0.0025297300000000 ] - [ 0.0010348100000000, -0.0010294200000000, -0.0000881200000000 ] - [ 0.0007064000000000, -0.0004164500000000, -0.0007977800000000 ] - [ 0.0014105100000000, -0.0032839400000000, 0.0014236700000000 ] - [ 0.0002368900000000, 0.0001502100000000, -0.0003136200000000 ] - [ -0.0040835900000000, -0.0077497300000000, -0.0026440400000000 ] - [ 0.0003627800000000, 0.0008869300000000, -0.0004351800000000 ] - [ 0.0009729700000000, 0.0000671500000000, -0.0009277900000000 ] - [ 0.0009680600000000, 0.0005723700000000, 0.0003869200000000 ] - [ 0.0042267900000000, -0.0028606000000000, 0.0042562100000000 ] - [ 0.0005446900000000, -0.0004883000000000, -0.0008413100000000 ] - [ 0.0000945300000000, 0.0002761400000000, -0.0002593900000000 ] - [ -0.0011633100000000, -0.0013711100000000, -0.0003850500000000 ] - [ 0.0022244600000000, -0.0020409700000000, -0.0015122400000000 ] - [ -0.0004883800000000, 0.0003643800000000, -0.0001757400000000 ] - [ -0.0011157300000000, -0.0009297400000000, 0.0011880200000000 ] - [ -0.0001318400000000, -0.0002731700000000, -0.0001999900000000 ] - [ -0.0005690800000000, 0.0000796300000000, 0.0004615700000000 ] - [ -0.0009198400000000, 0.0001904200000000, -0.0001472000000000 ] - [ -0.0021573900000000, 0.0097293500000000, -0.0102797000000000 ] - [ 0.0001793500000000, -0.0008315000000000, -0.0007696500000000 ] - [ 0.0012602100000000, -0.0001301900000000, 0.0006407100000000 ] - [ 0.0005266900000000, 0.0002708600000000, -0.0004718800000000 ] - [ 0.0019014400000000, -0.0015107400000000, 0.0030148800000000 ] - [ -0.0009760300000000, -0.0004906300000000, -0.0008667700000000 ] - [ 0.0049173900000000, 0.0022837400000000, 0.0000034100000000 ] - [ 0.0000218200000000, -0.0004751300000000, -0.0008045400000000 ]- atom: 39 displacement: [ -0.0099999962894219, 0.0000000000000000, -0.0000086146124623 ] forces: - [ -0.0013047100000000, 0.0011601200000000, 0.0009722600000000 ] - [ 0.0000621600000000, 0.0004711500000000, -0.0004685700000000 ] - [ -0.0003093100000000, -0.0011651500000000, -0.0000710500000000 ] - [ 0.0000988000000000, -0.0005770300000000, -0.0001916700000000 ] - [ 0.0015410800000000, 0.0016684400000000, 0.0009424800000000 ] - [ -0.0001340800000000, 0.0005944700000000, -0.0004501000000000 ] - [ 0.0013083000000000, 0.0002944300000000, 0.0000653900000000 ] - [ -0.0002608400000000, -0.0003572300000000, -0.0000549800000000 ] - [ -0.0012220700000000, -0.0065056300000000, 0.0002509700000000 ] - [ 0.0012833300000000, 0.0004035600000000, -0.0021905200000000 ] - [ -0.0036457000000000, -0.0115918100000000, 0.0037755400000000 ] - [ 0.0002796800000000, 0.0003975900000000, -0.0023614900000000 ] - [ -0.1205168800000000, 0.0874966300000000, 0.0506837200000000 ] - [ 0.0010424100000000, -0.0001383400000000, -0.0019703500000000 ] - [ -0.0140614900000000, 0.0006763200000000, -0.0008253700000000 ] - [ 0.0008372600000000, 0.0004521700000000, -0.0038992000000000 ] - [ -0.0009235300000000, -0.0008207300000000, -0.0040645000000000 ] - [ 0.0070813500000000, 0.0029265200000000, -0.0161168300000000 ] - [ -0.0063880700000000, 0.0059265000000000, -0.0034905300000000 ] - [ 0.0006336200000000, -0.0006551600000000, -0.0029495300000000 ] - [ 0.0055174300000000, 0.0039372700000000, 0.0058153100000000 ] - [ -0.0003825600000000, -0.0005881700000000, -0.0017456700000000 ] - [ 0.0069165500000000, -0.0124670700000000, 0.0054093300000000 ] - [ -0.0009529100000000, 0.0013072200000000, -0.0017861200000000 ] - [ 0.0004172400000000, -0.0026133300000000, 0.0017878000000000 ] - [ 0.0001787500000000, -0.0006542600000000, -0.0009171200000000 ] - [ 0.0009420100000000, -0.0038372700000000, 0.0010363300000000 ] - [ 0.0001874800000000, -0.0004701700000000, -0.0007234100000000 ] - [ 0.0003831600000000, -0.0011001600000000, 0.0002598700000000 ] - [ -0.0012551700000000, -0.0020269300000000, -0.0000705700000000 ] - [ 0.0020415800000000, -0.0017666400000000, -0.0005238400000000 ] - [ -0.0002381400000000, 0.0003437500000000, 0.0001607700000000 ] - [ -0.0000877100000000, 0.0010686800000000, -0.0008812600000000 ] - [ -0.0002646200000000, -0.0000092800000000, 0.0002217200000000 ] - [ -0.0012502000000000, 0.0031485500000000, -0.0017878400000000 ] - [ -0.0001449400000000, 0.0007054100000000, 0.0001617100000000 ] - [ -0.0004404300000000, 0.0004858300000000, 0.0002815700000000 ] - [ -0.0000550700000000, -0.0005582100000000, -0.0003056300000000 ] - [ 0.1779579000000000, -0.1147787600000000, -0.0902416400000000 ] - [ -0.0001773900000000, -0.0000746300000000, 0.0009719600000000 ] - [ -0.0046852600000000, 0.0117721300000000, 0.0057633500000000 ] - [ 0.0003703400000000, -0.0005102600000000, 0.0009366600000000 ] - [ -0.0004621000000000, 0.0015595900000000, -0.0007227600000000 ] - [ 0.0003809400000000, 0.0012445700000000, 0.0007485300000000 ] - [ -0.0001194500000000, -0.0014150700000000, 0.0020503500000000 ] - [ -0.0001466500000000, 0.0010011200000000, 0.0010957900000000 ] - [ 0.0008374000000000, 0.0014567200000000, 0.0003966200000000 ] - [ 0.0007306300000000, -0.0005205200000000, 0.0009617400000000 ] - [ 0.0002058200000000, 0.0004552500000000, 0.0005730200000000 ] - [ -0.0022603000000000, -0.0022265200000000, -0.0001075100000000 ] - [ 0.0023018000000000, -0.0006135400000000, -0.0022263000000000 ] - [ -0.0013269900000000, 0.0009765900000000, 0.0016976300000000 ] - [ -0.0228336500000000, -0.0007987500000000, 0.0230846100000000 ] - [ -0.0010845200000000, -0.0006730300000000, 0.0017408100000000 ] - [ 0.0004028000000000, 0.0003020500000000, 0.0048037000000000 ] - [ -0.0006410600000000, 0.0000247800000000, 0.0035770500000000 ] - [ -0.0003291300000000, 0.0004663100000000, -0.0002385600000000 ] - [ 0.0002999900000000, -0.0008469000000000, 0.0004664700000000 ] - [ 0.0034763000000000, -0.0001216800000000, -0.0026249600000000 ] - [ 0.0000711500000000, 0.0002440900000000, 0.0012752300000000 ] - [ 0.0005973200000000, 0.0007794000000000, -0.0009467200000000 ] - [ -0.0008199000000000, -0.0004604800000000, 0.0007809300000000 ] - [ 0.0006393500000000, 0.0006955400000000, 0.0003874500000000 ] - [ -0.0001273200000000, -0.0001870400000000, 0.0003923400000000 ] - [ -0.0198827300000000, 0.0088907300000000, 0.0087492700000000 ] - [ 0.0002461800000000, -0.0006620500000000, 0.0009210700000000 ] - [ -0.0029757100000000, 0.0182452600000000, -0.0048412600000000 ] - [ -0.0003022200000000, 0.0005707100000000, 0.0004695600000000 ] - [ 0.0007005800000000, -0.0014147600000000, 0.0008680700000000 ] - [ -0.0007237700000000, 0.0012651900000000, 0.0020781700000000 ] - [ -0.0001710100000000, 0.0005588000000000, -0.0002680900000000 ] - [ 0.0001955700000000, -0.0000773500000000, 0.0003601500000000 ] - [ -0.0010373700000000, 0.0035749900000000, -0.0011896200000000 ] - [ 0.0001647200000000, 0.0001941600000000, 0.0005289600000000 ] - [ 0.0046396900000000, 0.0095431500000000, 0.0032165900000000 ] - [ 0.0001236400000000, 0.0007896400000000, 0.0009295900000000 ] - [ -0.0000727500000000, 0.0004339600000000, 0.0005144200000000 ] - [ -0.0000953300000000, -0.0001192300000000, -0.0007702300000000 ] - [ -0.0027426200000000, 0.0018695100000000, -0.0041509000000000 ] - [ 0.0009356900000000, -0.0004741500000000, 0.0009012200000000 ] - [ -0.0004834500000000, -0.0000042800000000, 0.0000146500000000 ] - [ 0.0007587800000000, 0.0017203900000000, 0.0001741600000000 ] - [ -0.0031098500000000, 0.0025412300000000, 0.0018915000000000 ] - [ -0.0003807800000000, 0.0000918000000000, 0.0005377300000000 ] - [ 0.0002191700000000, 0.0004460500000000, -0.0007467200000000 ] - [ -0.0007301800000000, -0.0001979800000000, 0.0005547900000000 ] - [ -0.0009073300000000, 0.0008789900000000, -0.0005330400000000 ] - [ -0.0005584200000000, 0.0007802900000000, 0.0001466800000000 ] - [ 0.0026174400000000, -0.0113920600000000, 0.0108182900000000 ] - [ 0.0002984900000000, -0.0008097700000000, 0.0012600900000000 ] - [ 0.0002117100000000, 0.0010893600000000, -0.0005791900000000 ] - [ 0.0009582000000000, 0.0006972000000000, 0.0004919900000000 ] - [ -0.0033683800000000, 0.0005312700000000, -0.0030337900000000 ] - [ -0.0004832900000000, -0.0004762500000000, 0.0008169100000000 ] - [ -0.0045702100000000, -0.0026027000000000, 0.0002470800000000 ] - [ 0.0003537800000000, 0.0002048900000000, 0.0010475300000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008170100000000, -0.0006096500000000, 0.0010057100000000 ] - [ 0.0000632000000000, 0.0004057800000000, -0.0002696300000000 ] - [ -0.0001688000000000, -0.0017348100000000, -0.0003131800000000 ] - [ 0.0000630900000000, -0.0010499000000000, 0.0000867600000000 ] - [ -0.0003440900000000, 0.0005599400000000, 0.0000675900000000 ] - [ -0.0000339600000000, 0.0006482800000000, -0.0001694300000000 ] - [ 0.0004339700000000, 0.0006441600000000, 0.0002576500000000 ] - [ -0.0004619400000000, 0.0001454600000000, -0.0004982600000000 ] - [ -0.0008600100000000, -0.0114849300000000, -0.0011673300000000 ] - [ -0.0002600700000000, 0.0003687300000000, 0.0010282100000000 ] - [ -0.0014647300000000, -0.0113243000000000, 0.0028500900000000 ] - [ -0.0000641600000000, 0.0003379400000000, -0.0009671300000000 ] - [ -0.0901635200000000, 0.1033694100000000, 0.0406714800000000 ] - [ 0.0005497500000000, 0.0005172600000000, -0.0006886700000000 ] - [ 0.0033615500000000, 0.0191511400000000, -0.0109320600000000 ] - [ 0.0003338200000000, 0.0008088000000000, -0.0007557600000000 ] - [ 0.0011345000000000, 0.0015075100000000, -0.0053179200000000 ] - [ 0.0016294500000000, 0.0021968600000000, -0.0016508300000000 ] - [ 0.0014756100000000, 0.0005765200000000, 0.0042832800000000 ] - [ 0.0025182200000000, 0.0016227400000000, -0.0024171000000000 ] - [ 0.0027491400000000, 0.0014623300000000, 0.0037540000000000 ] - [ -0.0003104900000000, -0.0006017300000000, -0.0015115300000000 ] - [ 0.0084007600000000, -0.0035690700000000, 0.0031634900000000 ] - [ -0.0006944000000000, 0.0007338900000000, -0.0008109200000000 ] - [ 0.0004306900000000, -0.0037668400000000, 0.0013180600000000 ] - [ -0.0000141800000000, -0.0011742400000000, -0.0005100200000000 ] - [ 0.0011022000000000, -0.0049952300000000, 0.0004412400000000 ] - [ 0.0002242000000000, -0.0011867800000000, -0.0005237400000000 ] - [ -0.0002552400000000, -0.0018579900000000, 0.0002824400000000 ] - [ -0.0012930000000000, -0.0037545900000000, -0.0001055000000000 ] - [ 0.0010472600000000, -0.0018681100000000, -0.0010237700000000 ] - [ -0.0002990300000000, -0.0003570300000000, 0.0007781500000000 ] - [ -0.0003732100000000, 0.0020254600000000, -0.0006400000000000 ] - [ -0.0002840200000000, 0.0001576200000000, -0.0000202500000000 ] - [ -0.0014421400000000, 0.0036560900000000, -0.0017322900000000 ] - [ -0.0001963800000000, 0.0011307500000000, -0.0001266600000000 ] - [ -0.0002363200000000, 0.0005713400000000, 0.0002785800000000 ] - [ -0.0002161000000000, 0.0001306800000000, -0.0004677200000000 ] - [ 0.1147571800000000, -0.1400293700000000, -0.0465619800000000 ] - [ 0.0002305400000000, -0.0004279300000000, 0.0001440800000000 ] - [ -0.0124572100000000, 0.0132385900000000, 0.0090012200000000 ] - [ 0.0003236000000000, -0.0001598600000000, 0.0003801800000000 ] - [ -0.0000481500000000, 0.0022651200000000, -0.0001911500000000 ] - [ 0.0003966200000000, 0.0014579000000000, 0.0006925200000000 ] - [ 0.0011326700000000, 0.0013245000000000, -0.0019666500000000 ] - [ -0.0012606500000000, 0.0013347100000000, 0.0021997700000000 ] - [ 0.0001795200000000, 0.0018014200000000, 0.0003202300000000 ] - [ 0.0006990700000000, -0.0004785200000000, -0.0000785700000000 ] - [ -0.0000125200000000, 0.0005552400000000, 0.0007525100000000 ] - [ -0.0004555000000000, -0.0008544900000000, -0.0006076900000000 ] - [ 0.0004591600000000, 0.0005959600000000, -0.0015920500000000 ] - [ -0.0011155100000000, 0.0003881800000000, 0.0010252200000000 ] - [ -0.0010148400000000, -0.0061461700000000, 0.0004202900000000 ] - [ -0.0008526300000000, -0.0008311400000000, 0.0010735500000000 ] - [ -0.0014716100000000, -0.0011397800000000, 0.0022180700000000 ] - [ -0.0009364500000000, -0.0002969200000000, 0.0003812500000000 ] - [ 0.0000436900000000, 0.0008626200000000, 0.0001396600000000 ] - [ 0.0002222600000000, -0.0002441000000000, 0.0001366100000000 ] - [ 0.0014469400000000, -0.0025945700000000, 0.0087199500000000 ] - [ 0.0004707300000000, 0.0000606800000000, 0.0001146200000000 ] - [ -0.0003172400000000, 0.0016209200000000, -0.0005796500000000 ] - [ -0.0007288600000000, -0.0004600200000000, 0.0002261300000000 ] - [ 0.0005724900000000, 0.0017523500000000, 0.0005098400000000 ] - [ 0.0004349700000000, 0.0004742600000000, 0.0001215000000000 ] - [ -0.0089256600000000, -0.0020166100000000, 0.0021879100000000 ] - [ -0.0000196100000000, -0.0006508000000000, 0.0002549400000000 ] - [ -0.0081153900000000, 0.0121366400000000, -0.0033751100000000 ] - [ -0.0002424200000000, 0.0003790600000000, 0.0001139100000000 ] - [ -0.0009578300000000, -0.0036471500000000, -0.0010407700000000 ] - [ -0.0009543300000000, -0.0020199600000000, 0.0000191700000000 ] - [ -0.0003599700000000, 0.0011586800000000, 0.0001363700000000 ] - [ 0.0002594400000000, 0.0000677700000000, 0.0001817300000000 ] - [ -0.0009431200000000, 0.0039938900000000, -0.0010656300000000 ] - [ 0.0001657100000000, 0.0003042300000000, 0.0003117200000000 ] - [ -0.0039744800000000, 0.0121878900000000, 0.0088638200000000 ] - [ 0.0001755400000000, 0.0002644000000000, 0.0001951800000000 ] - [ 0.0000962600000000, 0.0004132500000000, 0.0006469100000000 ] - [ 0.0006160300000000, 0.0004195700000000, -0.0012371100000000 ] - [ -0.0026988400000000, 0.0009659300000000, -0.0030665200000000 ] - [ 0.0008741100000000, -0.0003941300000000, 0.0005915100000000 ] - [ -0.0000931900000000, 0.0003183600000000, -0.0002117700000000 ] - [ 0.0007020000000000, 0.0025887100000000, 0.0005871500000000 ] - [ -0.0027187600000000, 0.0014763400000000, 0.0017253600000000 ] - [ -0.0003201400000000, 0.0001819600000000, 0.0000973800000000 ] - [ 0.0002579400000000, 0.0009869500000000, -0.0007074000000000 ] - [ -0.0004038100000000, 0.0000675100000000, 0.0002102500000000 ] - [ -0.0009367600000000, 0.0011575700000000, -0.0005348300000000 ] - [ -0.0005542400000000, 0.0010751300000000, 0.0001036000000000 ] - [ 0.0037855300000000, 0.0027913500000000, -0.0114490100000000 ] - [ 0.0001412200000000, -0.0016657100000000, 0.0008668300000000 ] - [ 0.0004198600000000, 0.0013828600000000, -0.0003316100000000 ] - [ 0.0009606600000000, 0.0009691100000000, 0.0004652200000000 ] - [ -0.0017231800000000, -0.0001942300000000, -0.0007576000000000 ] - [ -0.0005791900000000, -0.0004089500000000, 0.0004684900000000 ] - [ -0.0006675800000000, -0.0015576800000000, -0.0003999600000000 ] - [ 0.0007713500000000, -0.0001950200000000, 0.0015034100000000 ]- atom: 39 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007731900000000, 0.0015757200000000, -0.0009846700000000 ] - [ -0.0000608900000000, 0.0006478900000000, 0.0002657500000000 ] - [ 0.0001669200000000, 0.0006703000000000, 0.0003145000000000 ] - [ -0.0000608700000000, -0.0000107700000000, -0.0000902600000000 ] - [ 0.0003461600000000, 0.0005020400000000, -0.0000604200000000 ] - [ 0.0000330000000000, 0.0004097900000000, 0.0001655200000000 ] - [ -0.0004297600000000, -0.0016899200000000, -0.0002522300000000 ] - [ 0.0004560900000000, -0.0011950900000000, 0.0004925200000000 ] - [ 0.0013984200000000, 0.0120965700000000, 0.0014536900000000 ] - [ 0.0008034100000000, 0.0004002700000000, -0.0007547300000000 ] - [ 0.0009314700000000, 0.0119724500000000, -0.0030967100000000 ] - [ -0.0004677100000000, 0.0004268300000000, 0.0006602800000000 ] - [ 0.0862354900000000, -0.1021597800000000, -0.0385171700000000 ] - [ -0.0005355800000000, -0.0013242000000000, 0.0006748400000000 ] - [ -0.0027418900000000, -0.0200327600000000, 0.0113114600000000 ] - [ 0.0001948000000000, -0.0015511800000000, 0.0010303800000000 ] - [ -0.0016311000000000, -0.0022504000000000, 0.0049102300000000 ] - [ -0.0021240800000000, -0.0029246800000000, 0.0012984400000000 ] - [ -0.0015228900000000, 0.0002939600000000, -0.0043058600000000 ] - [ -0.0024917600000000, -0.0008094300000000, 0.0023839900000000 ] - [ -0.0021799500000000, -0.0006919700000000, -0.0034253400000000 ] - [ 0.0008264800000000, 0.0013396200000000, 0.0017835500000000 ] - [ -0.0088468700000000, 0.0042621100000000, -0.0034240600000000 ] - [ 0.0001525700000000, 0.0000355800000000, 0.0005001800000000 ] - [ -0.0004336900000000, 0.0029301500000000, -0.0013074900000000 ] - [ 0.0000189800000000, 0.0003558900000000, 0.0005034000000000 ] - [ -0.0005581900000000, 0.0042122600000000, -0.0001202300000000 ] - [ 0.0003012200000000, 0.0004343400000000, 0.0008134900000000 ] - [ -0.0002771000000000, 0.0010799800000000, -0.0005758900000000 ] - [ 0.0007508500000000, 0.0029634400000000, -0.0002040900000000 ] - [ -0.0010449600000000, 0.0026627800000000, 0.0010251800000000 ] - [ 0.0002955600000000, 0.0011576100000000, -0.0007761900000000 ] - [ -0.0000561600000000, -0.0023117900000000, 0.0003849700000000 ] - [ -0.0001230000000000, -0.0004715000000000, -0.0002089600000000 ] - [ 0.0009526300000000, -0.0019840600000000, 0.0012223000000000 ] - [ -0.0002907600000000, 0.0005374000000000, -0.0003790300000000 ] - [ -0.0002537400000000, -0.0022255900000000, -0.0007857500000000 ] - [ -0.0002701700000000, -0.0017876700000000, -0.0000398500000000 ] - [ -0.1096811000000000, 0.1375693300000000, 0.0437299900000000 ] - [ 0.0006327400000000, -0.0000490900000000, -0.0005254700000000 ] - [ 0.0129563700000000, -0.0131509400000000, -0.0088941100000000 ] - [ 0.0001127900000000, 0.0004398200000000, -0.0001227000000000 ] - [ 0.0005367000000000, -0.0005854100000000, 0.0007020400000000 ] - [ 0.0000942100000000, 0.0002099500000000, -0.0001775600000000 ] - [ -0.0002686900000000, -0.0008552600000000, 0.0015951900000000 ] - [ 0.0021091500000000, -0.0008452900000000, -0.0025574900000000 ] - [ 0.0012657600000000, -0.0027285000000000, -0.0002724000000000 ] - [ 0.0007440700000000, -0.0004760400000000, 0.0001240900000000 ] - [ -0.0003989600000000, -0.0002432500000000, -0.0009737500000000 ] - [ 0.0000122900000000, 0.0011398700000000, 0.0003606900000000 ] - [ -0.0013056600000000, -0.0001208600000000, 0.0019574600000000 ] - [ 0.0002270800000000, 0.0001016300000000, -0.0006107900000000 ] - [ -0.0000020600000000, 0.0055621400000000, 0.0000171500000000 ] - [ -0.0000316700000000, 0.0003387800000000, -0.0006606900000000 ] - [ -0.0000118400000000, 0.0020815400000000, -0.0022216100000000 ] - [ -0.0005411300000000, 0.0012425900000000, -0.0004380700000000 ] - [ 0.0004402000000000, -0.0025107100000000, 0.0003645200000000 ] - [ 0.0002638900000000, -0.0014058800000000, 0.0003725500000000 ] - [ -0.0000029600000000, 0.0035661800000000, -0.0084882500000000 ] - [ 0.0009890300000000, 0.0008891000000000, -0.0000594500000000 ] - [ -0.0011482200000000, -0.0025519400000000, 0.0004883600000000 ] - [ -0.0007447500000000, -0.0004927100000000, -0.0003093100000000 ] - [ -0.0001345600000000, -0.0020333800000000, -0.0002549500000000 ] - [ 0.0000048200000000, -0.0007483400000000, 0.0001356000000000 ] - [ 0.0084588000000000, 0.0018046600000000, -0.0024427600000000 ] - [ -0.0003824300000000, 0.0003336300000000, -0.0004802300000000 ] - [ 0.0073726500000000, -0.0102633900000000, 0.0027645000000000 ] - [ -0.0002479800000000, 0.0012784500000000, -0.0006184600000000 ] - [ 0.0004655000000000, 0.0019654100000000, 0.0005330100000000 ] - [ 0.0004576800000000, 0.0003537100000000, -0.0005174600000000 ] - [ 0.0012335200000000, -0.0016353600000000, -0.0005423700000000 ] - [ 0.0006052100000000, -0.0005423800000000, -0.0005636000000000 ] - [ 0.0013429700000000, -0.0036667600000000, 0.0012889700000000 ] - [ 0.0002684900000000, -0.0000193600000000, -0.0000560400000000 ] - [ 0.0043574900000000, -0.0102037000000000, -0.0080578000000000 ] - [ 0.0003093600000000, 0.0013778600000000, 0.0003146600000000 ] - [ 0.0007774500000000, 0.0000710500000000, -0.0010440700000000 ] - [ 0.0002657700000000, 0.0000683200000000, 0.0008237300000000 ] - [ 0.0041826800000000, -0.0019248300000000, 0.0031457400000000 ] - [ 0.0005929600000000, -0.0005563100000000, -0.0005325600000000 ] - [ -0.0003036800000000, -0.0000041400000000, -0.0000165000000000 ] - [ -0.0010934300000000, -0.0022417800000000, -0.0008136000000000 ] - [ 0.0018360000000000, -0.0009878200000000, -0.0013295100000000 ] - [ -0.0005602300000000, 0.0003028300000000, 0.0003127200000000 ] - [ -0.0011271100000000, -0.0014605600000000, 0.0010996500000000 ] - [ -0.0004778900000000, -0.0005533300000000, 0.0001969700000000 ] - [ -0.0005390700000000, -0.0002022300000000, 0.0004614600000000 ] - [ -0.0009206100000000, -0.0001173600000000, -0.0001737700000000 ] - [ -0.0031983200000000, -0.0044787500000000, 0.0118837700000000 ] - [ 0.0003436700000000, 0.0000043700000000, -0.0003512000000000 ] - [ 0.0010446700000000, -0.0004258600000000, 0.0003813600000000 ] - [ 0.0005039800000000, -0.0000121800000000, -0.0004102000000000 ] - [ 0.0002501600000000, -0.0007516100000000, 0.0007059500000000 ] - [ -0.0008929300000000, -0.0005418600000000, -0.0005306600000000 ] - [ 0.0010633000000000, 0.0012320900000000, 0.0006370200000000 ] - [ -0.0003422300000000, -0.0000923300000000, -0.0012354600000000 ]- atom: 39 displacement: [ -0.0038555636365046, 0.0000000000000000, 0.0092268428535910 ] forces: - [ -0.0010039700000000, 0.0017776600000000, 0.0021638400000000 ] - [ 0.0002118300000000, 0.0002943200000000, -0.0010139400000000 ] - [ -0.0002842000000000, -0.0013028400000000, 0.0001533100000000 ] - [ 0.0001337500000000, -0.0007443500000000, -0.0004544800000000 ] - [ 0.0005282600000000, 0.0007115200000000, 0.0019405400000000 ] - [ -0.0002817800000000, 0.0008128600000000, -0.0011514500000000 ] - [ 0.0004961700000000, 0.0004935400000000, 0.0002351700000000 ] - [ -0.0008996300000000, -0.0004365600000000, -0.0017950200000000 ] - [ -0.0002504700000000, -0.0183454400000000, 0.0033922100000000 ] - [ 0.0020201100000000, 0.0007993700000000, -0.0045501200000000 ] - [ -0.0013330800000000, -0.0052104500000000, 0.0084581900000000 ] - [ 0.0004731000000000, 0.0008387200000000, -0.0048758200000000 ] - [ -0.0838423500000000, 0.0617589400000000, 0.0688687300000000 ] - [ 0.0022124000000000, 0.0004093400000000, -0.0043630800000000 ] - [ -0.0072451100000000, -0.0031962000000000, 0.0435156500000000 ] - [ 0.0008330400000000, 0.0012379200000000, -0.0072625300000000 ] - [ 0.0053189700000000, -0.0000846300000000, -0.0168497900000000 ] - [ 0.0078126800000000, 0.0037192200000000, -0.0195470200000000 ] - [ -0.0075933700000000, 0.0107125700000000, -0.0052880100000000 ] - [ 0.0026210600000000, -0.0003961400000000, -0.0055009400000000 ] - [ 0.0048589100000000, 0.0058368300000000, 0.0060702600000000 ] - [ -0.0024859000000000, -0.0041180300000000, -0.0041271500000000 ] - [ 0.0087233300000000, -0.0112308700000000, 0.0106423700000000 ] - [ -0.0015559900000000, 0.0017243400000000, -0.0046632100000000 ] - [ -0.0000158300000000, -0.0022565700000000, 0.0034851000000000 ] - [ 0.0003634100000000, -0.0012023800000000, -0.0023117700000000 ] - [ 0.0010529700000000, -0.0030226500000000, 0.0024055800000000 ] - [ 0.0001719500000000, -0.0003516200000000, -0.0024902600000000 ] - [ 0.0006562300000000, -0.0010401200000000, -0.0000068100000000 ] - [ -0.0016101800000000, -0.0039032500000000, -0.0002447200000000 ] - [ 0.0011559600000000, -0.0027485600000000, 0.0003902600000000 ] - [ 0.0001808200000000, 0.0008098000000000, -0.0009920600000000 ] - [ -0.0004314400000000, 0.0008629400000000, -0.0016963700000000 ] - [ -0.0002642100000000, -0.0000945700000000, 0.0008056700000000 ] - [ -0.0016458400000000, 0.0035326600000000, -0.0030595500000000 ] - [ -0.0000001000000000, 0.0007877800000000, 0.0008426200000000 ] - [ -0.0003091700000000, 0.0007645300000000, 0.0002814200000000 ] - [ -0.0000485500000000, -0.0006648600000000, -0.0001667300000000 ] - [ 0.1508665800000000, -0.0865672000000000, -0.1769586200000000 ] - [ -0.0009045800000000, 0.0001392700000000, 0.0023415600000000 ] - [ -0.0094151300000000, 0.0125578500000000, 0.0035419600000000 ] - [ 0.0005247900000000, -0.0008680600000000, 0.0017867500000000 ] - [ -0.0003527100000000, 0.0007686500000000, -0.0012091900000000 ] - [ 0.0006933300000000, 0.0020401400000000, 0.0014480100000000 ] - [ -0.0009531100000000, -0.0025823700000000, 0.0035247800000000 ] - [ -0.0018690400000000, 0.0021579600000000, 0.0031631400000000 ] - [ -0.0004669700000000, 0.0019228000000000, -0.0027267700000000 ] - [ 0.0006879000000000, -0.0007008500000000, 0.0020571700000000 ] - [ 0.0003740600000000, 0.0027299400000000, 0.0028564400000000 ] - [ -0.0024389600000000, -0.0030525000000000, -0.0000588400000000 ] - [ 0.0028407100000000, -0.0017336600000000, -0.0032407800000000 ] - [ -0.0021843500000000, 0.0012609100000000, 0.0030179400000000 ] - [ -0.0300373000000000, -0.0006302200000000, 0.0211457300000000 ] - [ -0.0021325000000000, -0.0011986800000000, 0.0034022300000000 ] - [ -0.0045247300000000, 0.0004762300000000, 0.0081543600000000 ] - [ -0.0011231900000000, -0.0002546300000000, 0.0050440500000000 ] - [ -0.0003511200000000, 0.0009207400000000, -0.0008495800000000 ] - [ 0.0003386500000000, -0.0009766600000000, 0.0010454500000000 ] - [ -0.0008187500000000, 0.0013074700000000, 0.0266833500000000 ] - [ -0.0001489800000000, 0.0000928200000000, 0.0023634100000000 ] - [ -0.0002486600000000, 0.0013799500000000, -0.0038944200000000 ] - [ -0.0008436000000000, -0.0005354600000000, 0.0017315100000000 ] - [ 0.0004316300000000, 0.0013231000000000, 0.0001453300000000 ] - [ -0.0002932200000000, -0.0003353600000000, 0.0007015100000000 ] - [ -0.0150995500000000, 0.0074423500000000, 0.0030635800000000 ] - [ 0.0004822100000000, -0.0011023200000000, 0.0019000600000000 ] - [ 0.0003077600000000, 0.0059089600000000, -0.0086774600000000 ] - [ -0.0002352400000000, 0.0001068600000000, 0.0014514300000000 ] - [ 0.0001318100000000, -0.0040980000000000, 0.0017337000000000 ] - [ -0.0011433900000000, 0.0015286000000000, 0.0028057100000000 ] - [ 0.0003220400000000, 0.0003691800000000, -0.0013269400000000 ] - [ -0.0002229800000000, 0.0001696700000000, 0.0012590600000000 ] - [ -0.0003341000000000, 0.0016088000000000, -0.0015549100000000 ] - [ 0.0002048300000000, 0.0001144200000000, 0.0011823200000000 ] - [ -0.0033742100000000, 0.0292596600000000, 0.0084880300000000 ] - [ -0.0000208000000000, 0.0005737100000000, 0.0016726000000000 ] - [ 0.0007755900000000, 0.0012532700000000, 0.0002916700000000 ] - [ -0.0004313200000000, -0.0006632500000000, -0.0002263100000000 ] - [ -0.0003135100000000, -0.0005133000000000, -0.0048753400000000 ] - [ 0.0013543800000000, -0.0000668600000000, 0.0020195100000000 ] - [ -0.0006598100000000, -0.0002156000000000, 0.0002743900000000 ] - [ 0.0016171000000000, 0.0041500200000000, 0.0004046000000000 ] - [ -0.0030202700000000, 0.0025294600000000, 0.0009517100000000 ] - [ -0.0007464300000000, 0.0000872600000000, 0.0016638800000000 ] - [ 0.0007278400000000, 0.0008616700000000, -0.0014911600000000 ] - [ -0.0009276400000000, -0.0002298600000000, 0.0010364100000000 ] - [ -0.0009317300000000, 0.0007866800000000, -0.0005759200000000 ] - [ -0.0003177200000000, 0.0010563300000000, 0.0006469100000000 ] - [ -0.0003979200000000, -0.0171886300000000, 0.0152545900000000 ] - [ 0.0002606400000000, -0.0011315300000000, 0.0022255000000000 ] - [ 0.0003065700000000, 0.0008814500000000, -0.0008084300000000 ] - [ 0.0010800100000000, 0.0008751900000000, 0.0012728300000000 ] - [ -0.0029052400000000, 0.0004124400000000, -0.0045701800000000 ] - [ -0.0000553100000000, -0.0001523800000000, 0.0024219900000000 ] - [ -0.0050542500000000, -0.0033286900000000, 0.0008302200000000 ] - [ 0.0022461200000000, 0.0015374700000000, 0.0047993600000000 ]- atom: 39 displacement: [ 0.0038555636365046, 0.0000000000000000, -0.0092268428535910 ] forces: - [ 0.0010054300000000, -0.0007304000000000, -0.0021659400000000 ] - [ -0.0002121600000000, 0.0007598500000000, 0.0010163500000000 ] - [ 0.0002861500000000, 0.0002523600000000, -0.0001560300000000 ] - [ -0.0001354200000000, -0.0003077300000000, 0.0004569000000000 ] - [ -0.0005322000000000, 0.0003417500000000, -0.0019451600000000 ] - [ 0.0002830000000000, 0.0002420700000000, 0.0011554500000000 ] - [ -0.0005019300000000, -0.0015568800000000, -0.0002396700000000 ] - [ 0.0008987600000000, -0.0006207400000000, 0.0017970600000000 ] - [ 0.0008050500000000, 0.0191212400000000, -0.0030602100000000 ] - [ -0.0015065400000000, -0.0000535100000000, 0.0048708300000000 ] - [ 0.0008578600000000, 0.0061159400000000, -0.0087982600000000 ] - [ -0.0010018900000000, -0.0000978800000000, 0.0045851800000000 ] - [ 0.0807177100000000, -0.0593928900000000, -0.0681708300000000 ] - [ -0.0022195700000000, -0.0012220000000000, 0.0043740700000000 ] - [ 0.0099430100000000, 0.0019054600000000, -0.0477925200000000 ] - [ -0.0003038600000000, -0.0019908200000000, 0.0075817200000000 ] - [ -0.0059092600000000, -0.0006553300000000, 0.0166218500000000 ] - [ -0.0083455200000000, -0.0044879800000000, 0.0192711100000000 ] - [ 0.0076556400000000, -0.0099486700000000, 0.0053205000000000 ] - [ -0.0026360700000000, 0.0011960800000000, 0.0055220500000000 ] - [ -0.0043430800000000, -0.0051022400000000, -0.0057748100000000 ] - [ 0.0030301400000000, 0.0048924100000000, 0.0044391700000000 ] - [ -0.0092907200000000, 0.0120684900000000, -0.0109614200000000 ] - [ 0.0010250700000000, -0.0009692300000000, 0.0043601800000000 ] - [ 0.0000093300000000, 0.0014584000000000, -0.0034918900000000 ] - [ -0.0003638600000000, 0.0003932900000000, 0.0023143900000000 ] - [ -0.0005327400000000, 0.0023179200000000, -0.0021067100000000 ] - [ 0.0003587400000000, -0.0003958100000000, 0.0028080000000000 ] - [ -0.0011944700000000, 0.0002898900000000, -0.0003131800000000 ] - [ 0.0010933100000000, 0.0031625700000000, -0.0000601100000000 ] - [ -0.0011604600000000, 0.0035777200000000, -0.0003957300000000 ] - [ -0.0001839300000000, 0.0000014700000000, 0.0009964300000000 ] - [ 0.0000441900000000, -0.0011306000000000, 0.0014740200000000 ] - [ -0.0001193600000000, -0.0001451800000000, -0.0010447200000000 ] - [ 0.0011709500000000, -0.0019087500000000, 0.0025717200000000 ] - [ -0.0004762300000000, 0.0008496600000000, -0.0013384300000000 ] - [ -0.0001651900000000, -0.0024387700000000, -0.0007754500000000 ] - [ -0.0004290200000000, -0.0010073000000000, -0.0003317300000000 ] - [ -0.1489386900000000, 0.0833060900000000, 0.1811516200000000 ] - [ 0.0017874300000000, -0.0006175800000000, -0.0027541600000000 ] - [ 0.0098863500000000, -0.0126416900000000, -0.0034437800000000 ] - [ -0.0001685300000000, 0.0011284900000000, -0.0015685900000000 ] - [ 0.0008325300000000, 0.0009044700000000, 0.0017086900000000 ] - [ -0.0002204200000000, -0.0003738200000000, -0.0009567900000000 ] - [ 0.0018451800000000, 0.0030875900000000, -0.0039537100000000 ] - [ 0.0027399700000000, -0.0016867200000000, -0.0035561200000000 ] - [ 0.0019334200000000, -0.0028949700000000, 0.0027632900000000 ] - [ 0.0007749200000000, -0.0002597000000000, -0.0019839900000000 ] - [ -0.0007703700000000, -0.0025319600000000, -0.0031144600000000 ] - [ 0.0020420100000000, 0.0032829700000000, -0.0001817300000000 ] - [ -0.0037452400000000, 0.0022215100000000, 0.0036538600000000 ] - [ 0.0013212800000000, -0.0007813100000000, -0.0026408000000000 ] - [ 0.0287040100000000, 0.0001372300000000, -0.0206990300000000 ] - [ 0.0012756800000000, 0.0007218500000000, -0.0030353600000000 ] - [ 0.0031202800000000, 0.0004831800000000, -0.0082389500000000 ] - [ -0.0003343900000000, 0.0012219800000000, -0.0050979500000000 ] - [ 0.0008296500000000, -0.0025895200000000, 0.0013474500000000 ] - [ 0.0001379500000000, -0.0006874900000000, -0.0005552200000000 ] - [ 0.0020757200000000, -0.0003832900000000, -0.0270535200000000 ] - [ 0.0016283100000000, 0.0008705900000000, -0.0022846100000000 ] - [ -0.0012414400000000, -0.0023539600000000, 0.0038275500000000 ] - [ -0.0006086500000000, -0.0004264900000000, -0.0017974100000000 ] - [ -0.0000510000000000, -0.0015769800000000, 0.0000851100000000 ] - [ 0.0006738600000000, 0.0000902000000000, -0.0004702600000000 ] - [ 0.0151244200000000, -0.0077420700000000, -0.0033438400000000 ] - [ -0.0008786300000000, 0.0008777900000000, -0.0021392900000000 ] - [ -0.0007359400000000, -0.0044174400000000, 0.0081864800000000 ] - [ -0.0002417100000000, 0.0015454300000000, -0.0019540900000000 ] - [ -0.0006143200000000, 0.0024906900000000, -0.0022423400000000 ] - [ 0.0006697900000000, -0.0031732100000000, -0.0033068900000000 ] - [ 0.0005564900000000, -0.0008547900000000, 0.0009348000000000 ] - [ 0.0010935400000000, -0.0006448700000000, -0.0016601100000000 ] - [ 0.0007223900000000, -0.0014049600000000, 0.0017967500000000 ] - [ 0.0001680000000000, 0.0001411300000000, -0.0009578100000000 ] - [ 0.0038180200000000, -0.0273219900000000, -0.0079152100000000 ] - [ 0.0005030600000000, 0.0010896700000000, -0.0011785200000000 ] - [ 0.0000940000000000, -0.0007854000000000, -0.0006975400000000 ] - [ 0.0013138600000000, 0.0011400600000000, -0.0001883100000000 ] - [ 0.0017762300000000, -0.0004386700000000, 0.0049825000000000 ] - [ 0.0001262900000000, -0.0008947000000000, -0.0019290400000000 ] - [ 0.0002840600000000, 0.0004666600000000, -0.0005031100000000 ] - [ -0.0019822400000000, -0.0038859900000000, -0.0006312300000000 ] - [ 0.0021644500000000, -0.0020577200000000, -0.0005831000000000 ] - [ -0.0001146500000000, 0.0003847800000000, -0.0012932200000000 ] - [ -0.0016078100000000, -0.0013457400000000, 0.0018943500000000 ] - [ 0.0000607100000000, -0.0002452500000000, -0.0006395500000000 ] - [ -0.0005412400000000, 0.0001702100000000, 0.0005199900000000 ] - [ -0.0011580900000000, -0.0000907800000000, -0.0007167900000000 ] - [ 0.0009293300000000, 0.0158750700000000, -0.0149682000000000 ] - [ 0.0002152900000000, -0.0005385300000000, -0.0017364900000000 ] - [ 0.0011724100000000, 0.0000741200000000, 0.0008794400000000 ] - [ 0.0003899200000000, 0.0000872200000000, -0.0012166600000000 ] - [ 0.0014726000000000, -0.0013820600000000, 0.0045472400000000 ] - [ -0.0014006600000000, -0.0008151100000000, -0.0024659800000000 ] - [ 0.0053996600000000, 0.0030725000000000, -0.0006148100000000 ] - [ -0.0019298900000000, -0.0018105700000000, -0.0046247600000000 ]- atom: 47 displacement: [ 0.0099999962894219, 0.0000000000000000, 0.0000086146124623 ] forces: - [ 0.0003638200000000, 0.0005392600000000, 0.0002562400000000 ] - [ -0.0000715000000000, 0.0005614200000000, -0.0000823500000000 ] - [ 0.0000702900000000, -0.0008960600000000, 0.0002933600000000 ] - [ 0.0005173500000000, -0.0002020500000000, 0.0003744500000000 ] - [ -0.0041200700000000, 0.0002061000000000, -0.0001680300000000 ] - [ 0.0001275100000000, 0.0005007300000000, -0.0001333100000000 ] - [ -0.0000142600000000, -0.0010474100000000, -0.0002735200000000 ] - [ -0.0004622600000000, -0.0003648000000000, -0.0002855100000000 ] - [ 0.1280340000000000, 0.0018521300000000, 0.0256678600000000 ] - [ -0.0008742500000000, -0.0001557200000000, 0.0003471000000000 ] - [ 0.0626206700000000, -0.0021160900000000, -0.0323769900000000 ] - [ -0.0010045600000000, 0.0005552000000000, 0.0000021600000000 ] - [ 0.0074162000000000, 0.0025660400000000, 0.0059007300000000 ] - [ -0.0001678300000000, -0.0005017600000000, 0.0000108900000000 ] - [ -0.0003836200000000, 0.0010138400000000, 0.0006710300000000 ] - [ 0.0006775300000000, -0.0004981200000000, 0.0001242200000000 ] - [ -0.0001374100000000, 0.0001440700000000, 0.0001944400000000 ] - [ 0.0005768600000000, -0.0021417900000000, -0.0006264100000000 ] - [ -0.0010927500000000, 0.0019468700000000, 0.0029216600000000 ] - [ 0.0028589200000000, 0.0014375300000000, 0.0024338700000000 ] - [ -0.0000176400000000, 0.0006211600000000, 0.0006902500000000 ] - [ 0.0005461800000000, 0.0006091300000000, -0.0002685400000000 ] - [ -0.0006236900000000, 0.0011248900000000, 0.0000986300000000 ] - [ -0.0000151900000000, 0.0004165900000000, -0.0006239500000000 ] - [ -0.0046414800000000, 0.0007728500000000, 0.0023850800000000 ] - [ 0.0005958600000000, -0.0003509700000000, -0.0007101600000000 ] - [ 0.0005560800000000, 0.0093484500000000, -0.0030954300000000 ] - [ -0.0008255600000000, -0.0003016100000000, -0.0006987200000000 ] - [ -0.0008642800000000, -0.0001116900000000, -0.0025413600000000 ] - [ -0.0073883700000000, -0.0010508600000000, -0.0025743300000000 ] - [ -0.0000631000000000, 0.0014464600000000, -0.0002643000000000 ] - [ -0.0005547500000000, -0.0004895100000000, -0.0009748600000000 ] - [ -0.0067859100000000, -0.0032125300000000, 0.0012336600000000 ] - [ 0.0000389400000000, -0.0002467900000000, 0.0000005600000000 ] - [ 0.0006282500000000, -0.0000795700000000, -0.0002447100000000 ] - [ -0.0003195000000000, 0.0007811000000000, -0.0000568900000000 ] - [ -0.0001660400000000, -0.0013995000000000, 0.0000045000000000 ] - [ 0.0009036400000000, 0.0007342200000000, 0.0008493800000000 ] - [ 0.0003295000000000, -0.0007680400000000, -0.0015541200000000 ] - [ 0.0004409800000000, -0.0002575200000000, -0.0002330900000000 ] - [ 0.0005510500000000, -0.0002270900000000, 0.0001230400000000 ] - [ 0.0000947200000000, 0.0001299900000000, 0.0001650800000000 ] - [ 0.0007958600000000, 0.0002200700000000, -0.0003158300000000 ] - [ 0.0001332200000000, 0.0007553700000000, 0.0004256000000000 ] - [ 0.0010819600000000, 0.0004771700000000, -0.0008580800000000 ] - [ -0.0023459300000000, -0.0005093300000000, -0.0028358400000000 ] - [ -0.2384179000000000, 0.0033976000000000, 0.0035599900000000 ] - [ 0.0008844600000000, -0.0004189400000000, -0.0000311700000000 ] - [ -0.0002819300000000, 0.0000375600000000, -0.0001388400000000 ] - [ -0.0003501400000000, 0.0001177100000000, -0.0001684600000000 ] - [ -0.0015922000000000, -0.0004826600000000, -0.0043951200000000 ] - [ -0.0005241300000000, 0.0000443100000000, -0.0002452200000000 ] - [ -0.0017498200000000, -0.0006497400000000, 0.0001611500000000 ] - [ -0.0003529600000000, -0.0002441400000000, 0.0001038600000000 ] - [ -0.0006375300000000, 0.0001836100000000, -0.0002241700000000 ] - [ -0.0012833100000000, 0.0005411400000000, 0.0001824300000000 ] - [ 0.0001026000000000, -0.0014855200000000, 0.0004619200000000 ] - [ 0.0004490400000000, -0.0006746100000000, 0.0004976200000000 ] - [ 0.0005854200000000, 0.0002887800000000, -0.0002436400000000 ] - [ 0.0005828100000000, 0.0009020000000000, -0.0003227700000000 ] - [ 0.0407146100000000, -0.0018923300000000, -0.0253264500000000 ] - [ -0.0005716100000000, -0.0004473800000000, 0.0000296800000000 ] - [ 0.0084261100000000, 0.0027857300000000, 0.0065787400000000 ] - [ 0.0006128600000000, 0.0000404000000000, 0.0004712100000000 ] - [ 0.0002157200000000, -0.0003150100000000, -0.0000310600000000 ] - [ -0.0003154200000000, -0.0001121600000000, -0.0000474800000000 ] - [ -0.0071038300000000, 0.0038339500000000, -0.0004467000000000 ] - [ -0.0001220000000000, 0.0008772300000000, -0.0002415700000000 ] - [ -0.0002815400000000, -0.0013215900000000, -0.0006494100000000 ] - [ -0.0006379500000000, 0.0016405200000000, -0.0024405900000000 ] - [ 0.0039036100000000, -0.0036697900000000, 0.0001287600000000 ] - [ 0.0002171300000000, -0.0000798600000000, 0.0004195300000000 ] - [ 0.0059792000000000, -0.0042833800000000, 0.0182478800000000 ] - [ 0.0005255800000000, -0.0000369100000000, 0.0003448700000000 ] - [ 0.0019762800000000, -0.0075453500000000, 0.0013513800000000 ] - [ 0.0004003800000000, 0.0009155700000000, 0.0002692300000000 ] - [ 0.0002018700000000, 0.0000027500000000, 0.0000944800000000 ] - [ 0.0009421100000000, 0.0005470900000000, -0.0004474100000000 ] - [ 0.0009535400000000, -0.0005700900000000, -0.0001286000000000 ] - [ 0.0006863900000000, -0.0005245100000000, 0.0002024300000000 ] - [ 0.0003272200000000, 0.0004300000000000, 0.0004393300000000 ] - [ 0.0058674600000000, -0.0003049600000000, 0.0042541000000000 ] - [ -0.0002513700000000, 0.0000471200000000, 0.0000612700000000 ] - [ -0.0005986600000000, 0.0004266800000000, 0.0005774400000000 ] - [ 0.0022059600000000, 0.0007487300000000, -0.0010681200000000 ] - [ -0.0006920000000000, -0.0004075500000000, 0.0008331900000000 ] - [ -0.0009215400000000, -0.0005530800000000, 0.0013509100000000 ] - [ 0.0000581000000000, 0.0005536200000000, -0.0000109200000000 ] - [ 0.0005546400000000, -0.0021728300000000, -0.0003478400000000 ] - [ -0.0001709700000000, -0.0008744200000000, -0.0000117600000000 ] - [ 0.0017908800000000, -0.0006433600000000, 0.0014639600000000 ] - [ 0.0017916800000000, 0.0006271300000000, 0.0013183500000000 ] - [ -0.0006609700000000, -0.0006236500000000, -0.0001463900000000 ] - [ -0.0007904700000000, -0.0005047400000000, 0.0001371000000000 ] - [ 0.0003191300000000, 0.0002787500000000, 0.0000940500000000 ] - [ 0.0000140600000000, -0.0002612300000000, 0.0001014100000000 ]- atom: 47 displacement: [ -0.0099999962894219, 0.0000000000000000, -0.0000086146124623 ] forces: - [ -0.0003604100000000, 0.0005216200000000, -0.0002487200000000 ] - [ 0.0000704000000000, 0.0004960300000000, 0.0000779700000000 ] - [ -0.0000622500000000, -0.0001645500000000, -0.0002946800000000 ] - [ -0.0005156500000000, -0.0008595400000000, -0.0003762600000000 ] - [ 0.0040655700000000, 0.0008412400000000, 0.0001669000000000 ] - [ -0.0001277800000000, 0.0005587500000000, 0.0001277100000000 ] - [ 0.0000079600000000, -0.0000147400000000, 0.0002703400000000 ] - [ 0.0004603500000000, -0.0006897600000000, 0.0002830500000000 ] - [ -0.1212932000000000, -0.0011640600000000, -0.0218752400000000 ] - [ 0.0013963000000000, 0.0009304400000000, -0.0000791000000000 ] - [ -0.0631035400000000, 0.0028378000000000, 0.0315157200000000 ] - [ 0.0004575000000000, 0.0002349700000000, -0.0003128400000000 ] - [ -0.0073179400000000, -0.0034691500000000, -0.0057432700000000 ] - [ 0.0001627800000000, -0.0003068400000000, -0.0000296900000000 ] - [ 0.0009282600000000, -0.0017720800000000, -0.0003754200000000 ] - [ -0.0001470100000000, -0.0002658800000000, 0.0001487900000000 ] - [ -0.0003883100000000, -0.0009087100000000, -0.0005039200000000 ] - [ -0.0011177400000000, 0.0013847000000000, 0.0003521500000000 ] - [ 0.0011085400000000, -0.0011075100000000, -0.0028880400000000 ] - [ -0.0028472600000000, -0.0005835800000000, -0.0024613800000000 ] - [ 0.0005563000000000, 0.0001517300000000, -0.0003782200000000 ] - [ -0.0000121000000000, 0.0001592500000000, 0.0005535900000000 ] - [ 0.0000836800000000, -0.0003532100000000, -0.0003856700000000 ] - [ -0.0005183600000000, 0.0003548100000000, 0.0003237200000000 ] - [ 0.0046252700000000, -0.0015851400000000, -0.0023587000000000 ] - [ -0.0005857000000000, -0.0004625600000000, 0.0006901400000000 ] - [ -0.0001239900000000, -0.0100591600000000, 0.0033701600000000 ] - [ 0.0013737300000000, -0.0004889100000000, 0.0009804200000000 ] - [ 0.0003066900000000, -0.0006772300000000, 0.0022244700000000 ] - [ 0.0068204200000000, 0.0002755900000000, 0.0022784600000000 ] - [ 0.0000628400000000, -0.0006240000000000, 0.0002505800000000 ] - [ 0.0005582600000000, 0.0012853500000000, 0.0009770900000000 ] - [ 0.0064389400000000, 0.0028774900000000, -0.0013013600000000 ] - [ -0.0004146900000000, 0.0000071500000000, -0.0002293700000000 ] - [ -0.0011100300000000, 0.0017546300000000, -0.0002643200000000 ] - [ -0.0001554400000000, 0.0008765000000000, -0.0004284500000000 ] - [ -0.0003119700000000, -0.0002675800000000, -0.0004939500000000 ] - [ -0.0013802200000000, -0.0023883200000000, -0.0013449500000000 ] - [ 0.0005175200000000, 0.0003042500000000, 0.0011524500000000 ] - [ 0.0004397700000000, -0.0002306600000000, -0.0001576000000000 ] - [ -0.0001513600000000, 0.0004499900000000, 0.0001183900000000 ] - [ 0.0002785700000000, 0.0001358500000000, 0.0000629800000000 ] - [ -0.0003126200000000, 0.0014479300000000, 0.0008088000000000 ] - [ 0.0003467300000000, 0.0009210400000000, 0.0000795900000000 ] - [ -0.0002180300000000, -0.0000056000000000, 0.0004795400000000 ] - [ 0.0032104600000000, 0.0009597500000000, 0.0025881700000000 ] - [ 0.2324405400000000, -0.0042424000000000, -0.0059250400000000 ] - [ 0.0005757800000000, -0.0005440600000000, 0.0001089000000000 ] - [ -0.0001097100000000, 0.0002093000000000, -0.0000913100000000 ] - [ -0.0000441600000000, 0.0001070500000000, -0.0000787400000000 ] - [ 0.0006909400000000, 0.0009581700000000, 0.0047647700000000 ] - [ -0.0003371600000000, 0.0004229800000000, 0.0006394000000000 ] - [ 0.0008856100000000, 0.0001720900000000, 0.0001972700000000 ] - [ -0.0005233100000000, -0.0002359100000000, 0.0002957400000000 ] - [ -0.0008569000000000, 0.0007756700000000, 0.0001247800000000 ] - [ -0.0001567400000000, 0.0004141300000000, -0.0002312800000000 ] - [ 0.0003859900000000, -0.0001791500000000, 0.0000355700000000 ] - [ 0.0000223100000000, -0.0009632200000000, -0.0000089100000000 ] - [ 0.0008688300000000, 0.0006763300000000, 0.0002910100000000 ] - [ 0.0008858200000000, 0.0000553500000000, 0.0004297200000000 ] - [ -0.0409925000000000, 0.0009204000000000, 0.0243261300000000 ] - [ -0.0008882200000000, -0.0005141200000000, -0.0000953800000000 ] - [ -0.0079068400000000, -0.0028432200000000, -0.0062417800000000 ] - [ -0.0002284500000000, -0.0002579500000000, -0.0002313600000000 ] - [ -0.0005691400000000, 0.0000395900000000, -0.0001883900000000 ] - [ -0.0000782400000000, -0.0001335800000000, -0.0001870100000000 ] - [ 0.0065535100000000, -0.0019850200000000, 0.0000307600000000 ] - [ -0.0003470400000000, 0.0007638200000000, -0.0002298700000000 ] - [ -0.0001996700000000, -0.0003524800000000, 0.0001542900000000 ] - [ 0.0001654200000000, -0.0033013300000000, 0.0019515900000000 ] - [ -0.0030429400000000, 0.0032181600000000, -0.0005474400000000 ] - [ 0.0006340400000000, -0.0003876900000000, -0.0007927700000000 ] - [ -0.0056131800000000, 0.0044855600000000, -0.0181045000000000 ] - [ -0.0001600100000000, 0.0002811500000000, -0.0001136900000000 ] - [ -0.0014646300000000, 0.0089943700000000, -0.0008713000000000 ] - [ 0.0000726900000000, 0.0007292600000000, 0.0002172400000000 ] - [ 0.0006743700000000, 0.0004798900000000, -0.0004883500000000 ] - [ -0.0000637300000000, -0.0000578800000000, 0.0000476100000000 ] - [ 0.0005140600000000, -0.0003893700000000, 0.0001985500000000 ] - [ 0.0008051700000000, -0.0004380100000000, -0.0001048900000000 ] - [ -0.0006693400000000, -0.0001687100000000, -0.0006459100000000 ] - [ -0.0061908500000000, 0.0005808400000000, -0.0044567600000000 ] - [ -0.0006279800000000, 0.0004412200000000, 0.0003357900000000 ] - [ -0.0002662300000000, 0.0000476300000000, -0.0001817300000000 ] - [ -0.0030743500000000, -0.0012270800000000, 0.0014633300000000 ] - [ -0.0001850700000000, -0.0000758600000000, -0.0004269200000000 ] - [ -0.0005272600000000, 0.0015115800000000, -0.0014215700000000 ] - [ -0.0015460400000000, 0.0004089100000000, -0.0000973300000000 ] - [ -0.0000903500000000, 0.0005104400000000, 0.0008220800000000 ] - [ 0.0006496600000000, -0.0008071900000000, 0.0005223600000000 ] - [ -0.0003358100000000, 0.0015974500000000, -0.0014032700000000 ] - [ -0.0003385200000000, 0.0003368500000000, -0.0012747300000000 ] - [ -0.0008044500000000, -0.0003391500000000, 0.0000680200000000 ] - [ -0.0006797900000000, -0.0004581100000000, -0.0001821200000000 ] - [ 0.0000340800000000, -0.0005518000000000, 0.0001217700000000 ] - [ 0.0003585800000000, -0.0000029400000000, 0.0001256900000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000953600000000, -0.0010610100000000, 0.0000584000000000 ] - [ -0.0000016500000000, 0.0003205000000000, -0.0000104100000000 ] - [ -0.0004065900000000, -0.0006526600000000, 0.0003729400000000 ] - [ 0.0003251600000000, -0.0009814300000000, -0.0009692200000000 ] - [ -0.0001403800000000, 0.0016344700000000, -0.0000984300000000 ] - [ 0.0000202600000000, 0.0007673300000000, 0.0000315700000000 ] - [ -0.0004450000000000, -0.0006258400000000, -0.0005535600000000 ] - [ 0.0003584200000000, -0.0006563800000000, 0.0005841100000000 ] - [ -0.0030756900000000, 0.0301724000000000, -0.0009619300000000 ] - [ 0.0006143400000000, 0.0011020700000000, 0.0001078300000000 ] - [ -0.0025643800000000, 0.0300443300000000, 0.0028864900000000 ] - [ -0.0007922100000000, 0.0012160100000000, 0.0002030000000000 ] - [ 0.0026899800000000, -0.0132885300000000, -0.0007588900000000 ] - [ -0.0000596000000000, -0.0002095800000000, 0.0001465800000000 ] - [ 0.0023978400000000, -0.0015381500000000, -0.0023277100000000 ] - [ 0.0004848200000000, -0.0010952000000000, 0.0017734000000000 ] - [ -0.0001685600000000, -0.0007287900000000, -0.0014954300000000 ] - [ -0.0020198000000000, -0.0034448700000000, 0.0020840200000000 ] - [ 0.0005541000000000, 0.0017910100000000, -0.0012458200000000 ] - [ -0.0000534500000000, 0.0029172300000000, 0.0029646100000000 ] - [ -0.0004855400000000, -0.0022010000000000, 0.0003489600000000 ] - [ -0.0000460500000000, -0.0004831700000000, 0.0002319200000000 ] - [ 0.0002676700000000, -0.0017806800000000, -0.0002983600000000 ] - [ 0.0001530300000000, -0.0005925900000000, -0.0003190700000000 ] - [ 0.0009033400000000, -0.0028496600000000, -0.0003445000000000 ] - [ 0.0000393900000000, -0.0008689300000000, -0.0000856800000000 ] - [ 0.0065763600000000, 0.0011806400000000, 0.0038447600000000 ] - [ -0.0009218700000000, 0.0000965700000000, -0.0008292200000000 ] - [ 0.0005936900000000, -0.0000752100000000, 0.0005454400000000 ] - [ -0.0066032400000000, 0.0019127100000000, -0.0024525400000000 ] - [ 0.0004277500000000, -0.0010917800000000, 0.0009630900000000 ] - [ -0.0005752500000000, -0.0012936900000000, -0.0014337300000000 ] - [ -0.0007663500000000, 0.0047434700000000, -0.0138186300000000 ] - [ -0.0000797800000000, -0.0005335500000000, 0.0000383400000000 ] - [ -0.0005676100000000, 0.0023226500000000, -0.0006039000000000 ] - [ -0.0002804900000000, 0.0012532900000000, -0.0002319400000000 ] - [ -0.0003885200000000, -0.0004524400000000, -0.0004140600000000 ] - [ 0.0010714800000000, 0.0017444500000000, 0.0013285600000000 ] - [ -0.0014640600000000, 0.0020168800000000, 0.0016041300000000 ] - [ 0.0004892900000000, -0.0002357300000000, -0.0004083800000000 ] - [ -0.0003115800000000, 0.0012553200000000, 0.0001432400000000 ] - [ 0.0000235700000000, 0.0007265700000000, -0.0001348800000000 ] - [ 0.0002164000000000, 0.0021841800000000, 0.0005218600000000 ] - [ 0.0002834400000000, 0.0012171500000000, 0.0002809700000000 ] - [ 0.0002021900000000, -0.0001819000000000, 0.0001456000000000 ] - [ -0.0001528900000000, -0.0028374000000000, -0.0013242300000000 ] - [ 0.0049619400000000, -0.0629844000000000, -0.0011084500000000 ] - [ 0.0007781400000000, -0.0006852500000000, 0.0000985700000000 ] - [ -0.0000664100000000, 0.0006414600000000, 0.0001341600000000 ] - [ 0.0002959100000000, 0.0014062500000000, -0.0001520400000000 ] - [ -0.0002740400000000, -0.0013607900000000, 0.0002945400000000 ] - [ -0.0000063500000000, -0.0005237500000000, -0.0004060600000000 ] - [ 0.0007936400000000, 0.0018388500000000, -0.0013019900000000 ] - [ -0.0004386800000000, -0.0002228800000000, 0.0002562800000000 ] - [ -0.0010247900000000, 0.0005915100000000, 0.0003065500000000 ] - [ -0.0006746800000000, 0.0010957600000000, -0.0012046800000000 ] - [ -0.0005659400000000, 0.0007025500000000, -0.0007056800000000 ] - [ 0.0004162800000000, -0.0004449000000000, 0.0004979800000000 ] - [ 0.0003142400000000, 0.0010627800000000, 0.0013415800000000 ] - [ 0.0009186200000000, 0.0010637800000000, -0.0007009200000000 ] - [ 0.0005654700000000, -0.0132216000000000, -0.0006473900000000 ] - [ -0.0007755900000000, -0.0006946300000000, -0.0002375800000000 ] - [ 0.0151393500000000, 0.0028835300000000, 0.0074901200000000 ] - [ 0.0001183100000000, -0.0004042700000000, -0.0000265800000000 ] - [ -0.0005888200000000, 0.0005044000000000, 0.0000360100000000 ] - [ -0.0003504100000000, 0.0002686800000000, -0.0004025700000000 ] - [ -0.0054802100000000, 0.0131106300000000, 0.0137638500000000 ] - [ -0.0001972500000000, 0.0005280900000000, -0.0003269700000000 ] - [ -0.0002954800000000, -0.0012193400000000, -0.0000825300000000 ] - [ 0.0009180300000000, 0.0010455500000000, -0.0039016200000000 ] - [ -0.0019401000000000, 0.0012055200000000, -0.0012401900000000 ] - [ 0.0004138800000000, -0.0001539500000000, 0.0002531600000000 ] - [ -0.0003873100000000, -0.0045589500000000, -0.0001280800000000 ] - [ 0.0005693000000000, -0.0004489400000000, 0.0003217800000000 ] - [ -0.0108906100000000, 0.0093086300000000, -0.0030857100000000 ] - [ 0.0002103300000000, 0.0005085200000000, 0.0002212600000000 ] - [ 0.0006374900000000, 0.0007283700000000, -0.0005351700000000 ] - [ 0.0010512900000000, 0.0011461000000000, -0.0003774800000000 ] - [ 0.0006426700000000, 0.0001891900000000, -0.0001128300000000 ] - [ 0.0006801900000000, -0.0002401100000000, -0.0000806000000000 ] - [ -0.0004764300000000, -0.0003590500000000, -0.0003163600000000 ] - [ 0.0004224600000000, -0.0037992700000000, -0.0003133800000000 ] - [ -0.0008303400000000, 0.0009135700000000, 0.0003600500000000 ] - [ -0.0007322800000000, 0.0008442300000000, 0.0007079800000000 ] - [ 0.0005920000000000, 0.0000367300000000, -0.0003471400000000 ] - [ -0.0004226200000000, -0.0001773000000000, -0.0001466200000000 ] - [ -0.0017635700000000, 0.0002322600000000, -0.0012171100000000 ] - [ -0.0006730100000000, 0.0002088100000000, 0.0001184400000000 ] - [ -0.0000700600000000, -0.0016062300000000, 0.0009324700000000 ] - [ 0.0000501800000000, -0.0011633600000000, -0.0002434800000000 ] - [ 0.0005877000000000, 0.0001747400000000, -0.0002311200000000 ] - [ 0.0018488800000000, 0.0001748500000000, 0.0016884000000000 ] - [ -0.0005844500000000, 0.0001592800000000, 0.0001553100000000 ] - [ -0.0007161300000000, -0.0002324900000000, 0.0000638100000000 ] - [ 0.0007469600000000, 0.0008740900000000, 0.0000703600000000 ] - [ 0.0003256600000000, 0.0001936500000000, 0.0003783900000000 ]- atom: 47 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000938700000000, 0.0021193200000000, -0.0000560100000000 ] - [ 0.0000026000000000, 0.0007379000000000, 0.0000100700000000 ] - [ 0.0004072800000000, -0.0004008500000000, -0.0003767400000000 ] - [ -0.0003243500000000, -0.0000768000000000, 0.0009674000000000 ] - [ 0.0001468800000000, -0.0005802700000000, 0.0001038700000000 ] - [ -0.0000205000000000, 0.0002896400000000, -0.0000322900000000 ] - [ 0.0004478900000000, -0.0004324200000000, 0.0005539600000000 ] - [ -0.0003595400000000, -0.0004006000000000, -0.0005860800000000 ] - [ 0.0029831700000000, -0.0294289900000000, 0.0012389400000000 ] - [ -0.0000778600000000, -0.0003465500000000, 0.0001927300000000 ] - [ 0.0017078000000000, -0.0292996800000000, -0.0029325000000000 ] - [ 0.0002638500000000, -0.0004624100000000, -0.0005151900000000 ] - [ -0.0027134700000000, 0.0125274100000000, 0.0007847300000000 ] - [ 0.0000636400000000, -0.0006045900000000, -0.0001441000000000 ] - [ -0.0018686600000000, 0.0007659700000000, 0.0026456200000000 ] - [ 0.0000496800000000, 0.0003406800000000, -0.0014718100000000 ] - [ -0.0003693400000000, -0.0000322500000000, 0.0011812700000000 ] - [ 0.0014938100000000, 0.0026903100000000, -0.0023960900000000 ] - [ -0.0005429500000000, -0.0009928100000000, 0.0012227400000000 ] - [ 0.0000524400000000, -0.0021112000000000, -0.0029603800000000 ] - [ 0.0010128800000000, 0.0029597000000000, -0.0000364200000000 ] - [ 0.0005772000000000, 0.0012310700000000, 0.0000762200000000 ] - [ -0.0007989300000000, 0.0025375900000000, -0.0000096900000000 ] - [ -0.0006881300000000, 0.0013563400000000, 0.0000083800000000 ] - [ -0.0009055800000000, 0.0020443900000000, 0.0003481300000000 ] - [ -0.0000347600000000, 0.0000551300000000, 0.0000849500000000 ] - [ -0.0060502700000000, -0.0019193200000000, -0.0035401200000000 ] - [ 0.0014468300000000, -0.0008423200000000, 0.0011420600000000 ] - [ -0.0011287300000000, -0.0006781300000000, -0.0008726600000000 ] - [ 0.0060845500000000, -0.0026558600000000, 0.0021701200000000 ] - [ -0.0004285700000000, 0.0019124000000000, -0.0009653100000000 ] - [ 0.0005763000000000, 0.0021106800000000, 0.0014346500000000 ] - [ 0.0004041000000000, -0.0049218300000000, 0.0134260500000000 ] - [ -0.0002904100000000, 0.0002588400000000, -0.0002591600000000 ] - [ 0.0000821300000000, -0.0006785800000000, 0.0001044600000000 ] - [ -0.0002062700000000, 0.0004111300000000, -0.0002697800000000 ] - [ -0.0001012500000000, -0.0012054900000000, -0.0000887000000000 ] - [ -0.0015552300000000, -0.0033967500000000, -0.0018300000000000 ] - [ 0.0023471400000000, -0.0025135900000000, -0.0019908800000000 ] - [ 0.0003786900000000, -0.0002477700000000, 0.0000312300000000 ] - [ 0.0006830100000000, -0.0009934200000000, 0.0000796300000000 ] - [ 0.0003749900000000, -0.0004832400000000, 0.0003774200000000 ] - [ 0.0002713100000000, -0.0005423000000000, -0.0000216400000000 ] - [ 0.0002032700000000, 0.0004335000000000, 0.0002191000000000 ] - [ 0.0006512900000000, 0.0006568700000000, -0.0005128300000000 ] - [ 0.0010238400000000, 0.0033259900000000, 0.0010037900000000 ] - [ -0.0026819800000000, 0.0621472800000000, 0.0010771700000000 ] - [ 0.0006716500000000, -0.0002674800000000, -0.0000491100000000 ] - [ -0.0003061000000000, -0.0003808800000000, -0.0003610200000000 ] - [ -0.0006686700000000, -0.0011436800000000, -0.0000740300000000 ] - [ -0.0006074000000000, 0.0018628800000000, 0.0001484700000000 ] - [ -0.0008745800000000, 0.0010150800000000, 0.0007991600000000 ] - [ -0.0016759800000000, -0.0023327300000000, 0.0016948400000000 ] - [ -0.0004344000000000, -0.0002635700000000, 0.0001304100000000 ] - [ -0.0004331300000000, 0.0003622400000000, -0.0003740200000000 ] - [ -0.0007863400000000, -0.0001445700000000, 0.0011176400000000 ] - [ 0.0010509400000000, -0.0023579300000000, 0.0012078000000000 ] - [ 0.0000667800000000, -0.0012038900000000, 0.0000030000000000 ] - [ 0.0011429300000000, -0.0001108800000000, -0.0012726900000000 ] - [ 0.0005272500000000, -0.0001114000000000, 0.0007557700000000 ] - [ -0.0022378100000000, 0.0122790700000000, 0.0006687900000000 ] - [ -0.0006964600000000, -0.0002597400000000, 0.0001480900000000 ] - [ -0.0146106100000000, -0.0030391100000000, -0.0071838600000000 ] - [ 0.0002735300000000, 0.0001629000000000, 0.0002670900000000 ] - [ 0.0002019300000000, -0.0007492500000000, -0.0002710200000000 ] - [ -0.0000162800000000, -0.0005439900000000, 0.0001811200000000 ] - [ 0.0050610100000000, -0.0116623200000000, -0.0145622800000000 ] - [ -0.0002922800000000, 0.0011325500000000, -0.0001785300000000 ] - [ -0.0001891000000000, -0.0004230200000000, -0.0004091700000000 ] - [ -0.0014288600000000, -0.0027283500000000, 0.0034374200000000 ] - [ 0.0027987000000000, -0.0016871600000000, 0.0008378300000000 ] - [ 0.0004509000000000, -0.0003233300000000, -0.0006276800000000 ] - [ 0.0007526900000000, 0.0048252000000000, 0.0003212000000000 ] - [ -0.0001729000000000, 0.0006941200000000, -0.0000827400000000 ] - [ 0.0115995700000000, -0.0078164000000000, 0.0036720400000000 ] - [ 0.0002757900000000, 0.0011366100000000, 0.0002798000000000 ] - [ 0.0002313600000000, -0.0002466500000000, 0.0001555300000000 ] - [ -0.0001777300000000, -0.0006570600000000, 0.0000002400000000 ] - [ 0.0008126500000000, -0.0011435100000000, 0.0001859000000000 ] - [ 0.0007624400000000, -0.0007132700000000, 0.0001324900000000 ] - [ 0.0001076900000000, 0.0006291500000000, 0.0000958300000000 ] - [ -0.0008313900000000, 0.0040590300000000, 0.0000486000000000 ] - [ -0.0000301500000000, -0.0004365800000000, 0.0000191300000000 ] - [ -0.0001458400000000, -0.0003544100000000, -0.0003085800000000 ] - [ -0.0014606700000000, -0.0005245900000000, 0.0007240800000000 ] - [ -0.0004530300000000, -0.0003101400000000, 0.0005377400000000 ] - [ 0.0003035500000000, 0.0007207900000000, 0.0011446900000000 ] - [ -0.0008081500000000, 0.0007454100000000, -0.0002053700000000 ] - [ 0.0005580200000000, -0.0000269300000000, -0.0004263900000000 ] - [ 0.0004337300000000, -0.0004856000000000, 0.0007427500000000 ] - [ 0.0008710900000000, 0.0007766600000000, 0.0002971300000000 ] - [ -0.0003818700000000, 0.0007778900000000, -0.0016285000000000 ] - [ -0.0008703000000000, -0.0011135300000000, -0.0002253800000000 ] - [ -0.0007489200000000, -0.0007192900000000, -0.0001511600000000 ] - [ -0.0003588500000000, -0.0011209700000000, 0.0001656400000000 ] - [ 0.0000599200000000, -0.0004414900000000, -0.0001449900000000 ]- atom: 47 displacement: [ -0.0038555636365046, 0.0000000000000000, 0.0092268428535910 ] forces: - [ 0.0000458300000000, 0.0006591300000000, 0.0010736700000000 ] - [ 0.0000258200000000, 0.0005775000000000, -0.0006703800000000 ] - [ 0.0005305400000000, 0.0002885700000000, -0.0008314800000000 ] - [ 0.0003667300000000, -0.0025103000000000, -0.0010299000000000 ] - [ 0.0015714400000000, 0.0000027800000000, 0.0023643400000000 ] - [ -0.0002374500000000, 0.0005071600000000, -0.0011934200000000 ] - [ -0.0004332000000000, -0.0011540700000000, -0.0006521300000000 ] - [ -0.0001538800000000, -0.0001799900000000, 0.0000158000000000 ] - [ -0.0351145400000000, 0.0025975500000000, 0.0362490300000000 ] - [ 0.0002871100000000, -0.0003370300000000, -0.0045012100000000 ] - [ -0.0430183900000000, -0.0008779200000000, 0.0738724800000000 ] - [ 0.0013615700000000, 0.0002331700000000, -0.0058572300000000 ] - [ 0.0026553700000000, -0.0037112200000000, 0.0157441900000000 ] - [ 0.0010075800000000, -0.0003434000000000, -0.0029203800000000 ] - [ 0.0008959700000000, -0.0028092300000000, 0.0006744600000000 ] - [ -0.0001394700000000, 0.0035123800000000, -0.0015655700000000 ] - [ -0.0000268800000000, -0.0017480300000000, -0.0025555300000000 ] - [ -0.0009957500000000, 0.0055874700000000, 0.0033136500000000 ] - [ 0.0031633800000000, -0.0024500000000000, -0.0039060200000000 ] - [ 0.0114051300000000, 0.0118031700000000, -0.0096296800000000 ] - [ 0.0004520600000000, 0.0016673900000000, 0.0024652400000000 ] - [ 0.0001703400000000, 0.0000633500000000, -0.0021500200000000 ] - [ -0.0001149400000000, 0.0001401200000000, 0.0019128100000000 ] - [ -0.0006884600000000, 0.0013550600000000, -0.0020668300000000 ] - [ -0.0008846900000000, 0.0001934100000000, 0.0027349000000000 ] - [ 0.0009840300000000, -0.0003378100000000, -0.0023506800000000 ] - [ -0.0080470200000000, 0.0064631300000000, -0.0003884000000000 ] - [ 0.0001184100000000, -0.0011210400000000, -0.0015985800000000 ] - [ -0.0016212300000000, -0.0003262400000000, -0.0041574900000000 ] - [ -0.0051510400000000, 0.0005513000000000, 0.0014869300000000 ] - [ -0.0003166500000000, 0.0021278900000000, -0.0013399300000000 ] - [ -0.0003326300000000, -0.0004522400000000, -0.0005311100000000 ] - [ 0.0025603200000000, -0.0071038400000000, 0.0089950900000000 ] - [ -0.0006538100000000, 0.0002072400000000, 0.0006141000000000 ] - [ -0.0002303900000000, 0.0005595700000000, -0.0010008000000000 ] - [ -0.0001026400000000, 0.0006429600000000, 0.0005720100000000 ] - [ -0.0000303300000000, -0.0014855800000000, 0.0004701700000000 ] - [ 0.0006119000000000, 0.0007976500000000, 0.0002606300000000 ] - [ 0.0001889500000000, 0.0002487700000000, -0.0025285800000000 ] - [ -0.0004659700000000, -0.0003237700000000, 0.0014730700000000 ] - [ 0.0001310200000000, 0.0002671700000000, -0.0002867500000000 ] - [ 0.0004037500000000, -0.0002478200000000, 0.0007156500000000 ] - [ -0.0000198500000000, 0.0002734500000000, -0.0009112500000000 ] - [ 0.0002958200000000, 0.0008809900000000, 0.0011280800000000 ] - [ -0.0009532100000000, 0.0000603100000000, 0.0019113600000000 ] - [ 0.0040982300000000, -0.0074397100000000, 0.0289849000000000 ] - [ 0.0948019500000000, -0.0028352000000000, -0.1676240500000000 ] - [ 0.0006506700000000, -0.0004163500000000, 0.0017527800000000 ] - [ -0.0001726200000000, 0.0002962300000000, 0.0005424800000000 ] - [ -0.0001533500000000, -0.0002222000000000, -0.0009038200000000 ] - [ -0.0044547400000000, 0.0025752300000000, 0.0083047400000000 ] - [ -0.0037013100000000, 0.0007040300000000, 0.0040730800000000 ] - [ 0.0009638800000000, 0.0004055500000000, -0.0032791400000000 ] - [ -0.0012556200000000, -0.0004904700000000, 0.0016806300000000 ] - [ -0.0009704200000000, 0.0008915600000000, 0.0006924900000000 ] - [ -0.0003354700000000, -0.0006143800000000, -0.0004943000000000 ] - [ 0.0013859100000000, -0.0029515000000000, 0.0010888600000000 ] - [ 0.0003191900000000, -0.0004345700000000, 0.0005644900000000 ] - [ 0.0004610000000000, 0.0012131600000000, 0.0006462700000000 ] - [ 0.0005329700000000, -0.0008872300000000, 0.0006785600000000 ] - [ -0.0389414800000000, 0.0006662300000000, 0.0071945000000000 ] - [ -0.0007287400000000, -0.0003212200000000, 0.0023185600000000 ] - [ 0.0105369200000000, 0.0034984300000000, 0.0001704000000000 ] - [ 0.0002954200000000, 0.0000902500000000, 0.0011719800000000 ] - [ -0.0004542200000000, 0.0004868500000000, -0.0005914800000000 ] - [ 0.0002782500000000, -0.0010844100000000, 0.0005550700000000 ] - [ -0.0032833100000000, 0.0156013000000000, 0.0026095300000000 ] - [ -0.0003524500000000, 0.0001669300000000, 0.0011347600000000 ] - [ -0.0003294800000000, 0.0007497700000000, 0.0011504400000000 ] - [ -0.0025856000000000, -0.0089963800000000, 0.0010879200000000 ] - [ 0.0029686100000000, -0.0017737300000000, -0.0036042800000000 ] - [ -0.0003113400000000, 0.0002378600000000, 0.0012185500000000 ] - [ 0.0031963100000000, -0.0021502500000000, 0.0053311800000000 ] - [ -0.0002157900000000, 0.0002797700000000, 0.0009392200000000 ] - [ 0.0044513800000000, -0.0053334800000000, -0.0065993200000000 ] - [ 0.0003485400000000, 0.0013286400000000, 0.0015222400000000 ] - [ 0.0000687100000000, -0.0000849800000000, 0.0007383700000000 ] - [ 0.0007993900000000, 0.0004334300000000, -0.0006904800000000 ] - [ 0.0004944500000000, -0.0005824400000000, -0.0012022500000000 ] - [ 0.0009196700000000, -0.0005498700000000, 0.0011400100000000 ] - [ 0.0002541100000000, 0.0005842600000000, 0.0012524400000000 ] - [ 0.0005323700000000, -0.0011703600000000, -0.0039502100000000 ] - [ -0.0000531700000000, -0.0001419000000000, -0.0001150500000000 ] - [ -0.0004992000000000, 0.0003074400000000, 0.0006871100000000 ] - [ 0.0013272800000000, 0.0000545400000000, -0.0026749900000000 ] - [ -0.0011295300000000, -0.0006457400000000, 0.0020792000000000 ] - [ 0.0006215100000000, -0.0002157300000000, 0.0027614400000000 ] - [ -0.0010118900000000, 0.0006022700000000, -0.0006395800000000 ] - [ -0.0004936100000000, 0.0011693400000000, 0.0006107100000000 ] - [ -0.0000673400000000, -0.0054132100000000, 0.0028699000000000 ] - [ 0.0015271400000000, -0.0006265100000000, 0.0008414400000000 ] - [ 0.0016496900000000, 0.0006619700000000, 0.0008747400000000 ] - [ -0.0008538000000000, -0.0005903400000000, -0.0012260400000000 ] - [ -0.0005836900000000, -0.0005689200000000, 0.0009753300000000 ] - [ -0.0003586700000000, -0.0014460800000000, -0.0009072000000000 ] - [ 0.0003125800000000, 0.0002329800000000, 0.0008335400000000 ]- atom: 47 displacement: [ 0.0038555636365046, 0.0000000000000000, -0.0092268428535910 ] forces: - [ -0.0000492800000000, 0.0003975500000000, -0.0010813500000000 ] - [ -0.0000250300000000, 0.0004784500000000, 0.0006749500000000 ] - [ -0.0005352800000000, -0.0013476100000000, 0.0008358300000000 ] - [ -0.0003723500000000, 0.0014500500000000, 0.0010288600000000 ] - [ -0.0015585800000000, 0.0010656000000000, -0.0023769300000000 ] - [ 0.0002363600000000, 0.0005499900000000, 0.0011982900000000 ] - [ 0.0004355700000000, 0.0001027300000000, 0.0006555300000000 ] - [ 0.0001605300000000, -0.0008786400000000, -0.0000100000000000 ] - [ 0.0354110900000000, -0.0018148200000000, -0.0361998800000000 ] - [ 0.0002555100000000, 0.0011322500000000, 0.0047981100000000 ] - [ 0.0444907200000000, 0.0016235600000000, -0.0806600000000000 ] - [ -0.0018987300000000, 0.0005528600000000, 0.0055845500000000 ] - [ -0.0027335300000000, 0.0028137000000000, -0.0159550600000000 ] - [ -0.0010050900000000, -0.0004698100000000, 0.0029301300000000 ] - [ -0.0003586300000000, 0.0020597400000000, -0.0003794400000000 ] - [ 0.0006650900000000, -0.0042941200000000, 0.0018644200000000 ] - [ -0.0005060800000000, 0.0009866100000000, 0.0022541600000000 ] - [ 0.0004516300000000, -0.0063622900000000, -0.0036033000000000 ] - [ -0.0031560200000000, 0.0032564000000000, 0.0039052700000000 ] - [ -0.0114323700000000, -0.0109956100000000, 0.0096428800000000 ] - [ 0.0000876800000000, -0.0008849200000000, -0.0021997100000000 ] - [ 0.0003652500000000, 0.0007039000000000, 0.0024578200000000 ] - [ -0.0004105000000000, 0.0006279900000000, -0.0022141000000000 ] - [ 0.0001505800000000, -0.0005804400000000, 0.0017909800000000 ] - [ 0.0009099000000000, -0.0010116500000000, -0.0027531200000000 ] - [ -0.0009887000000000, -0.0004826200000000, 0.0023693000000000 ] - [ 0.0086455000000000, -0.0072908500000000, 0.0007095400000000 ] - [ 0.0004394300000000, 0.0003081600000000, 0.0018771000000000 ] - [ 0.0010979600000000, -0.0004623100000000, 0.0038967300000000 ] - [ 0.0047301100000000, -0.0013884400000000, -0.0017201700000000 ] - [ 0.0003196200000000, -0.0013247500000000, 0.0013518700000000 ] - [ 0.0003457900000000, 0.0012782800000000, 0.0005502200000000 ] - [ -0.0029219400000000, 0.0070637300000000, -0.0094176500000000 ] - [ 0.0002831400000000, -0.0004737200000000, -0.0008402800000000 ] - [ -0.0002529900000000, 0.0010963400000000, 0.0005113100000000 ] - [ -0.0003814600000000, 0.0010320600000000, -0.0010771600000000 ] - [ -0.0004534000000000, -0.0001669500000000, -0.0009694500000000 ] - [ -0.0011173000000000, -0.0024796500000000, -0.0007775300000000 ] - [ 0.0006957300000000, -0.0007350200000000, 0.0021676400000000 ] - [ 0.0013306500000000, -0.0001545100000000, -0.0018545400000000 ] - [ 0.0002295500000000, 0.0000033400000000, 0.0005100600000000 ] - [ -0.0000008900000000, 0.0004854900000000, -0.0004753200000000 ] - [ 0.0005009500000000, 0.0013783300000000, 0.0014121400000000 ] - [ 0.0001858800000000, 0.0007781500000000, -0.0006386200000000 ] - [ 0.0018263700000000, 0.0004237500000000, -0.0023058800000000 ] - [ -0.0030708500000000, 0.0078947100000000, -0.0289868900000000 ] - [ -0.0958766400000000, 0.0021182500000000, 0.1747405800000000 ] - [ 0.0008256800000000, -0.0005361700000000, -0.0017033000000000 ] - [ -0.0002066400000000, -0.0000223900000000, -0.0007730300000000 ] - [ -0.0002100400000000, 0.0004900800000000, 0.0006845200000000 ] - [ 0.0036023800000000, -0.0020937500000000, -0.0079466300000000 ] - [ 0.0028316900000000, -0.0002206400000000, -0.0036867600000000 ] - [ -0.0018280500000000, -0.0008832500000000, 0.0036851100000000 ] - [ 0.0003838600000000, 0.0000070000000000, -0.0012907300000000 ] - [ -0.0005116700000000, 0.0000605600000000, -0.0007486600000000 ] - [ -0.0011356500000000, 0.0015693000000000, 0.0004106800000000 ] - [ -0.0009174900000000, 0.0013169400000000, -0.0006051800000000 ] - [ 0.0001589200000000, -0.0012203000000000, -0.0000746400000000 ] - [ 0.0010249200000000, -0.0002618800000000, -0.0005818600000000 ] - [ 0.0009304400000000, 0.0018378700000000, -0.0006264400000000 ] - [ 0.0383898600000000, -0.0016344100000000, -0.0072499700000000 ] - [ -0.0007547400000000, -0.0006315900000000, -0.0023888700000000 ] - [ -0.0103257300000000, -0.0037825200000000, -0.0000326500000000 ] - [ 0.0000840700000000, -0.0003537200000000, -0.0009467000000000 ] - [ 0.0000605600000000, -0.0007298700000000, 0.0003572400000000 ] - [ -0.0006346300000000, 0.0008034400000000, -0.0007737600000000 ] - [ 0.0028634200000000, -0.0142831600000000, -0.0031476800000000 ] - [ -0.0001305800000000, 0.0014957600000000, -0.0016347500000000 ] - [ -0.0001513800000000, -0.0024177400000000, -0.0016483300000000 ] - [ 0.0020954700000000, 0.0072845100000000, -0.0015683300000000 ] - [ -0.0021188500000000, 0.0013044300000000, 0.0032480400000000 ] - [ 0.0011804800000000, -0.0007201500000000, -0.0016098300000000 ] - [ -0.0029591300000000, 0.0024347600000000, -0.0053525500000000 ] - [ 0.0006022100000000, -0.0000295600000000, -0.0007088900000000 ] - [ -0.0040652300000000, 0.0071462200000000, 0.0071011100000000 ] - [ 0.0001333400000000, 0.0003271100000000, -0.0010292100000000 ] - [ 0.0008019800000000, 0.0005687800000000, -0.0011318800000000 ] - [ 0.0000565100000000, 0.0000384200000000, 0.0003181000000000 ] - [ 0.0009606700000000, -0.0003725600000000, 0.0012708000000000 ] - [ 0.0005547100000000, -0.0004032100000000, -0.0011056300000000 ] - [ -0.0006409900000000, -0.0003278100000000, -0.0014903300000000 ] - [ -0.0009385600000000, 0.0014609500000000, 0.0037319100000000 ] - [ -0.0008175800000000, 0.0006248500000000, 0.0004993900000000 ] - [ -0.0003782300000000, 0.0001800200000000, -0.0002926600000000 ] - [ -0.0022221800000000, -0.0005447200000000, 0.0030803300000000 ] - [ 0.0002640000000000, 0.0001665000000000, -0.0017029700000000 ] - [ -0.0021057600000000, 0.0011753200000000, -0.0028513000000000 ] - [ -0.0004628600000000, 0.0003516800000000, 0.0005684500000000 ] - [ 0.0009770200000000, -0.0028444500000000, -0.0001091200000000 ] - [ 0.0005493400000000, 0.0037622400000000, -0.0023789100000000 ] - [ -0.0000656700000000, 0.0015912200000000, -0.0007946200000000 ] - [ -0.0002067200000000, 0.0002923400000000, -0.0008365900000000 ] - [ -0.0006101500000000, -0.0003642300000000, 0.0011578500000000 ] - [ -0.0009083100000000, -0.0003842100000000, -0.0010574100000000 ] - [ 0.0007487700000000, 0.0012030100000000, 0.0011457100000000 ] - [ 0.0000815800000000, -0.0004942600000000, -0.0006009500000000 ]