# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dcd1c691-6f41-446b-84bf-483349545409/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 Zn3(BO3)2 / C2/c (15) / materials id 542833](https://mdr.nims.go.jp/datasets/8f1a0f4c-be28-4a67-a60e-243ff1cfb3af) ## 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, 1 ]primitive_cell: lattice: - [ 11.879753250000000, -2.523385065000000, -0.019495810000000 ] # a - [ 11.879753250000000, 2.523385065000000, -0.019495810000000 ] # b - [ -1.923849820000000, 0.000000000000000, 8.201361110000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.189664910000000, 0.556382190000000, 0.620486690000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.443617810000000, 0.810335090000000, 0.879513310000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.810335090000000, 0.443617810000000, 0.379513310000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.556382190000000, 0.189664910000000, 0.120486690000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.773000790000000, 0.126510610000000, 0.822251740000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.873489390000000, 0.226999210000000, 0.677748260000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.226999210000000, 0.873489390000000, 0.177748260000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.126510610000000, 0.773000790000000, 0.322251740000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.099065440000000, 0.483030000000000, 0.289576380000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.516970000000000, 0.900934560000000, 0.210423620000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.900934560000000, 0.516970000000000, 0.710423620000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.483030000000000, 0.099065440000000, 0.789576380000000 ] mass: 65.380000 - symbol: B # 13 coordinates: [ 0.743657260000000, 0.387535420000000, 0.037851420000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.612464580000000, 0.256342740000000, 0.462148580000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.256342740000000, 0.612464580000000, 0.962148580000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.387535420000000, 0.743657260000000, 0.537851420000000 ] mass: 10.811000 - symbol: B # 17 coordinates: [ 0.626935910000000, 0.998923310000000, 0.480908680000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.001076690000000, 0.373064090000000, 0.019091320000000 ] mass: 10.811000 - symbol: B # 19 coordinates: [ 0.373064090000000, 0.001076690000000, 0.519091320000000 ] mass: 10.811000 - symbol: B # 20 coordinates: [ 0.998923310000000, 0.626935910000000, 0.980908680000000 ] mass: 10.811000 - symbol: O # 21 coordinates: [ 0.840286560000000, 0.232461200000000, 0.899056130000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.767538800000000, 0.159713440000000, 0.600943870000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.159713440000000, 0.767538800000000, 0.100943870000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.232461200000000, 0.840286560000000, 0.399056130000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.332172920000000, 0.505297920000000, 0.459288860000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.494702080000000, 0.667827080000000, 0.040711140000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.667827080000000, 0.494702080000000, 0.540711140000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.505297920000000, 0.332172920000000, 0.959288860000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.098445870000000, 0.739800030000000, 0.818893840000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.260199970000000, 0.901554130000000, 0.681106160000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.901554130000000, 0.260199970000000, 0.181106160000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.739800030000000, 0.098445870000000, 0.318893840000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.512598690000000, 0.162497090000000, 0.622378590000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.837502910000000, 0.487401310000000, 0.877621410000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.487401310000000, 0.837502910000000, 0.377621410000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.162497090000000, 0.512598690000000, 0.122378590000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.898770090000000, 0.532634010000000, 0.158941270000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.467365990000000, 0.101229910000000, 0.341058730000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.101229910000000, 0.467365990000000, 0.841058730000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.532634010000000, 0.898770090000000, 0.658941270000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.903021180000000, 0.728856140000000, 0.480086200000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.271143860000000, 0.096978820000000, 0.019913800000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.096978820000000, 0.271143860000000, 0.519913800000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.728856140000000, 0.903021180000000, 0.980086200000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.042104624999158, -0.198146532186121, 0.009876772177124 ] # a* - [ 0.042104624999158, 0.198146532186121, 0.009876772177124 ] # b* - [ 0.000200177448132, 0.000000000000000, 0.121977937311866 ] # c*unit_cell: lattice: - [ 23.759506500000001, 0.000000000000000, -0.038991620000000 ] # a - [ 0.000000000000000, 5.046770130000000, 0.000000000000000 ] # b - [ -1.923849820000000, 0.000000000000000, 8.201361110000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.373023550000000, 0.183358640000000, 0.620486690000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.126976450000000, 0.683358640000000, 0.879513310000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.126976450000000, 0.316641360000000, 0.379513310000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.373023550000000, 0.816641360000000, 0.120486690000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.449755700000000, 0.676754910000000, 0.822251740000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.050244300000000, 0.176754910000000, 0.677748260000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.050244300000000, 0.823245090000000, 0.177748260000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.449755700000000, 0.323245090000000, 0.322251740000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.291047720000000, 0.191982280000000, 0.289576380000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.208952280000000, 0.691982280000000, 0.210423620000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.208952280000000, 0.308017720000000, 0.710423620000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.291047720000000, 0.808017720000000, 0.789576380000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.873023550000000, 0.683358640000000, 0.620486690000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.626976450000000, 0.183358640000000, 0.879513310000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 15 coordinates: [ 0.626976450000000, 0.816641360000000, 0.379513310000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 16 coordinates: [ 0.873023550000000, 0.316641360000000, 0.120486690000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 17 coordinates: [ 0.949755700000000, 0.176754910000000, 0.822251740000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 18 coordinates: [ 0.550244300000000, 0.676754910000000, 0.677748260000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 19 coordinates: [ 0.550244300000000, 0.323245090000000, 0.177748260000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 20 coordinates: [ 0.949755700000000, 0.823245090000000, 0.322251740000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 21 coordinates: [ 0.791047720000000, 0.691982280000000, 0.289576380000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 22 coordinates: [ 0.708952280000000, 0.191982280000000, 0.210423620000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 23 coordinates: [ 0.708952280000000, 0.808017720000000, 0.710423620000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 24 coordinates: [ 0.791047720000000, 0.308017720000000, 0.789576380000000 ] mass: 65.380000 reduced_to: 12 - symbol: B # 25 coordinates: [ 0.065596340000000, 0.321939080000000, 0.037851420000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.434403660000000, 0.821939080000000, 0.462148580000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.434403660000000, 0.178060920000000, 0.962148580000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.065596340000000, 0.678060920000000, 0.537851420000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.312929610000000, 0.685993700000000, 0.480908680000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.187070390000000, 0.185993700000000, 0.019091320000000 ] mass: 10.811000 reduced_to: 30 - symbol: B # 31 coordinates: [ 0.187070390000000, 0.814006300000000, 0.519091320000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.312929610000000, 0.314006300000000, 0.980908680000000 ] mass: 10.811000 reduced_to: 32 - symbol: B # 33 coordinates: [ 0.565596340000000, 0.821939080000000, 0.037851420000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 34 coordinates: [ 0.934403660000000, 0.321939080000000, 0.462148580000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 35 coordinates: [ 0.934403660000000, 0.678060920000000, 0.962148580000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 36 coordinates: [ 0.565596340000000, 0.178060920000000, 0.537851420000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 37 coordinates: [ 0.812929610000000, 0.185993700000000, 0.480908680000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 38 coordinates: [ 0.687070390000000, 0.685993700000000, 0.019091320000000 ] mass: 10.811000 reduced_to: 30 - symbol: B # 39 coordinates: [ 0.687070390000000, 0.314006300000000, 0.519091320000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 40 coordinates: [ 0.812929610000000, 0.814006300000000, 0.980908680000000 ] mass: 10.811000 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.036373880000000, 0.196087320000000, 0.899056130000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.463626120000000, 0.696087320000000, 0.600943870000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.463626120000000, 0.303912680000000, 0.100943870000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.036373880000000, 0.803912680000000, 0.399056130000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.418735420000000, 0.086562500000000, 0.459288860000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.081264580000000, 0.586562500000000, 0.040711140000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.081264580000000, 0.413437500000000, 0.540711140000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.418735420000000, 0.913437500000000, 0.959288860000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.419122950000000, 0.320677080000000, 0.818893840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.080877050000000, 0.820677080000000, 0.681106160000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.080877050000000, 0.179322920000000, 0.181106160000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.419122950000000, 0.679322920000000, 0.318893840000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.337547890000000, 0.824949200000000, 0.622378590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.162452110000000, 0.324949200000000, 0.877621410000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.162452110000000, 0.675050800000000, 0.377621410000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.337547890000000, 0.175050800000000, 0.122378590000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.215702050000000, 0.316931960000000, 0.158941270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.284297950000000, 0.816931960000000, 0.341058730000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.284297950000000, 0.183068040000000, 0.841058730000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.215702050000000, 0.683068040000000, 0.658941270000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.315938660000000, 0.412917480000000, 0.480086200000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.184061340000000, 0.912917480000000, 0.019913800000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.184061340000000, 0.087082520000000, 0.519913800000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.315938660000000, 0.587082520000000, 0.980086200000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.536373880000000, 0.696087320000000, 0.899056130000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.963626120000000, 0.196087320000000, 0.600943870000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.963626120000000, 0.803912680000000, 0.100943870000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.536373880000000, 0.303912680000000, 0.399056130000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.918735420000000, 0.586562500000000, 0.459288860000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.581264580000000, 0.086562500000000, 0.040711140000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.581264580000000, 0.913437500000000, 0.540711140000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.918735420000000, 0.413437500000000, 0.959288860000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 73 coordinates: [ 0.919122950000000, 0.820677080000000, 0.818893840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.580877050000000, 0.320677080000000, 0.681106160000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 75 coordinates: [ 0.580877050000000, 0.679322920000000, 0.181106160000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.919122950000000, 0.179322920000000, 0.318893840000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 77 coordinates: [ 0.837547890000000, 0.324949200000000, 0.622378590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.662452110000000, 0.824949200000000, 0.877621410000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 79 coordinates: [ 0.662452110000000, 0.175050800000000, 0.377621410000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.837547890000000, 0.675050800000000, 0.122378590000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 81 coordinates: [ 0.715702050000000, 0.816931960000000, 0.158941270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.784297950000000, 0.316931960000000, 0.341058730000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 83 coordinates: [ 0.784297950000000, 0.683068040000000, 0.841058730000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 84 coordinates: [ 0.715702050000000, 0.183068040000000, 0.658941270000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 85 coordinates: [ 0.815938660000000, 0.912917480000000, 0.480086200000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.684061340000000, 0.412917480000000, 0.019913800000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 87 coordinates: [ 0.684061340000000, 0.587082520000000, 0.519913800000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 88 coordinates: [ 0.815938660000000, 0.087082520000000, 0.980086200000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 23.759506500000001, 0.000000000000000, -0.038991620000000 ] # a - [ 0.000000000000000, 5.046770130000000, 0.000000000000000 ] # b - [ -1.923849820000000, 0.000000000000000, 8.201361110000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.373023550000000, 0.183358640000000, 0.620486690000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.126976450000000, 0.683358640000000, 0.879513310000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.126976450000000, 0.316641360000000, 0.379513310000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.373023550000000, 0.816641360000000, 0.120486690000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.449755700000000, 0.676754910000000, 0.822251740000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.050244300000000, 0.176754910000000, 0.677748260000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.050244300000000, 0.823245090000000, 0.177748260000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.449755700000000, 0.323245090000000, 0.322251740000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.291047720000000, 0.191982280000000, 0.289576380000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.208952280000000, 0.691982280000000, 0.210423620000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.208952280000000, 0.308017720000000, 0.710423620000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.291047720000000, 0.808017720000000, 0.789576380000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.873023550000000, 0.683358640000000, 0.620486690000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.626976450000000, 0.183358640000000, 0.879513310000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 15 coordinates: [ 0.626976450000000, 0.816641360000000, 0.379513310000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 16 coordinates: [ 0.873023550000000, 0.316641360000000, 0.120486690000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 17 coordinates: [ 0.949755700000000, 0.176754910000000, 0.822251740000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 18 coordinates: [ 0.550244300000000, 0.676754910000000, 0.677748260000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 19 coordinates: [ 0.550244300000000, 0.323245090000000, 0.177748260000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 20 coordinates: [ 0.949755700000000, 0.823245090000000, 0.322251740000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 21 coordinates: [ 0.791047720000000, 0.691982280000000, 0.289576380000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 22 coordinates: [ 0.708952280000000, 0.191982280000000, 0.210423620000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 23 coordinates: [ 0.708952280000000, 0.808017720000000, 0.710423620000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 24 coordinates: [ 0.791047720000000, 0.308017720000000, 0.789576380000000 ] mass: 65.380000 reduced_to: 12 - symbol: B # 25 coordinates: [ 0.065596340000000, 0.321939080000000, 0.037851420000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.434403660000000, 0.821939080000000, 0.462148580000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.434403660000000, 0.178060920000000, 0.962148580000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.065596340000000, 0.678060920000000, 0.537851420000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.312929610000000, 0.685993700000000, 0.480908680000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.187070390000000, 0.185993700000000, 0.019091320000000 ] mass: 10.811000 reduced_to: 30 - symbol: B # 31 coordinates: [ 0.187070390000000, 0.814006300000000, 0.519091320000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.312929610000000, 0.314006300000000, 0.980908680000000 ] mass: 10.811000 reduced_to: 32 - symbol: B # 33 coordinates: [ 0.565596340000000, 0.821939080000000, 0.037851420000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 34 coordinates: [ 0.934403660000000, 0.321939080000000, 0.462148580000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 35 coordinates: [ 0.934403660000000, 0.678060920000000, 0.962148580000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 36 coordinates: [ 0.565596340000000, 0.178060920000000, 0.537851420000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 37 coordinates: [ 0.812929610000000, 0.185993700000000, 0.480908680000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 38 coordinates: [ 0.687070390000000, 0.685993700000000, 0.019091320000000 ] mass: 10.811000 reduced_to: 30 - symbol: B # 39 coordinates: [ 0.687070390000000, 0.314006300000000, 0.519091320000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 40 coordinates: [ 0.812929610000000, 0.814006300000000, 0.980908680000000 ] mass: 10.811000 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.036373880000000, 0.196087320000000, 0.899056130000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.463626120000000, 0.696087320000000, 0.600943870000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.463626120000000, 0.303912680000000, 0.100943870000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.036373880000000, 0.803912680000000, 0.399056130000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.418735420000000, 0.086562500000000, 0.459288860000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.081264580000000, 0.586562500000000, 0.040711140000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.081264580000000, 0.413437500000000, 0.540711140000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.418735420000000, 0.913437500000000, 0.959288860000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.419122950000000, 0.320677080000000, 0.818893840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.080877050000000, 0.820677080000000, 0.681106160000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.080877050000000, 0.179322920000000, 0.181106160000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.419122950000000, 0.679322920000000, 0.318893840000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.337547890000000, 0.824949200000000, 0.622378590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.162452110000000, 0.324949200000000, 0.877621410000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.162452110000000, 0.675050800000000, 0.377621410000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.337547890000000, 0.175050800000000, 0.122378590000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.215702050000000, 0.316931960000000, 0.158941270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.284297950000000, 0.816931960000000, 0.341058730000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.284297950000000, 0.183068040000000, 0.841058730000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.215702050000000, 0.683068040000000, 0.658941270000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.315938660000000, 0.412917480000000, 0.480086200000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.184061340000000, 0.912917480000000, 0.019913800000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.184061340000000, 0.087082520000000, 0.519913800000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.315938660000000, 0.587082520000000, 0.980086200000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.536373880000000, 0.696087320000000, 0.899056130000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.963626120000000, 0.196087320000000, 0.600943870000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.963626120000000, 0.803912680000000, 0.100943870000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.536373880000000, 0.303912680000000, 0.399056130000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.918735420000000, 0.586562500000000, 0.459288860000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.581264580000000, 0.086562500000000, 0.040711140000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.581264580000000, 0.913437500000000, 0.540711140000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.918735420000000, 0.413437500000000, 0.959288860000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 73 coordinates: [ 0.919122950000000, 0.820677080000000, 0.818893840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.580877050000000, 0.320677080000000, 0.681106160000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 75 coordinates: [ 0.580877050000000, 0.679322920000000, 0.181106160000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.919122950000000, 0.179322920000000, 0.318893840000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 77 coordinates: [ 0.837547890000000, 0.324949200000000, 0.622378590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.662452110000000, 0.824949200000000, 0.877621410000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 79 coordinates: [ 0.662452110000000, 0.175050800000000, 0.377621410000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.837547890000000, 0.675050800000000, 0.122378590000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 81 coordinates: [ 0.715702050000000, 0.816931960000000, 0.158941270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.784297950000000, 0.316931960000000, 0.341058730000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 83 coordinates: [ 0.784297950000000, 0.683068040000000, 0.841058730000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 84 coordinates: [ 0.715702050000000, 0.183068040000000, 0.658941270000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 85 coordinates: [ 0.815938660000000, 0.912917480000000, 0.480086200000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.684061340000000, 0.412917480000000, 0.019913800000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 87 coordinates: [ 0.684061340000000, 0.587082520000000, 0.519913800000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 88 coordinates: [ 0.815938660000000, 0.087082520000000, 0.980086200000000 ] mass: 15.999400 reduced_to: 64displacements:- atom: 1 displacement: [ 0.0099999865340544, 0.0000000000000000, -0.0000164109332381 ] forces: - [ -0.0935761400000000, -0.0004491200000000, -0.0300781600000000 ] - [ 0.0017134000000000, -0.0000811200000000, 0.0005331600000000 ] - [ 0.0022715200000000, -0.0001095300000000, 0.0010717400000000 ] - [ -0.0093003600000000, -0.0000741500000000, -0.0051369400000000 ] - [ -0.0045725800000000, 0.0032987800000000, 0.0042093400000000 ] - [ 0.0027417900000000, 0.0000324500000000, 0.0003865700000000 ] - [ 0.0027131900000000, 0.0000002900000000, 0.0005725300000000 ] - [ 0.0024632000000000, 0.0044987300000000, -0.0077043900000000 ] - [ -0.0049011300000000, 0.0027041100000000, 0.0112281800000000 ] - [ 0.0020411700000000, 0.0002605100000000, 0.0018570500000000 ] - [ 0.0033270700000000, -0.0005703400000000, -0.0008522100000000 ] - [ 0.0032892500000000, 0.0041777500000000, -0.0082958800000000 ] - [ 0.0024962400000000, 0.0000073100000000, 0.0004664400000000 ] - [ 0.0019390200000000, -0.0001794500000000, 0.0012824600000000 ] - [ 0.0020262300000000, -0.0000394900000000, 0.0003194400000000 ] - [ 0.0024887200000000, -0.0000057300000000, 0.0004802500000000 ] - [ 0.0022542400000000, 0.0001122400000000, 0.0005006400000000 ] - [ 0.0038576500000000, 0.0002186000000000, 0.0013041200000000 ] - [ 0.0013889200000000, 0.0000687000000000, -0.0006055100000000 ] - [ 0.0022877500000000, -0.0001133000000000, 0.0005320100000000 ] - [ 0.0022164200000000, 0.0002394500000000, 0.0004912400000000 ] - [ 0.0022300700000000, 0.0002487700000000, 0.0007084400000000 ] - [ 0.0023329000000000, -0.0002720400000000, 0.0008135100000000 ] - [ 0.0022518400000000, -0.0002307500000000, 0.0005259600000000 ] - [ 0.0012509000000000, 0.0007088100000000, 0.0017179600000000 ] - [ 0.0010869900000000, -0.0174926700000000, -0.0078755400000000 ] - [ -0.0020898900000000, -0.0059329100000000, 0.0051650300000000 ] - [ 0.0013637200000000, -0.0008626100000000, 0.0016306500000000 ] - [ 0.0005998300000000, -0.0075329100000000, 0.0060951500000000 ] - [ 0.0007673400000000, 0.0006883800000000, 0.0008698600000000 ] - [ 0.0015465600000000, 0.0003796900000000, 0.0014122700000000 ] - [ -0.0050843900000000, -0.0031266600000000, -0.0091269800000000 ] - [ 0.0009350400000000, 0.0008192000000000, 0.0016471600000000 ] - [ 0.0009551500000000, -0.0003950100000000, 0.0011670600000000 ] - [ 0.0009463200000000, 0.0004029700000000, 0.0011679500000000 ] - [ 0.0020813300000000, -0.0008307500000000, 0.0012256100000000 ] - [ 0.0012242800000000, -0.0002165500000000, 0.0013995200000000 ] - [ 0.0011074200000000, 0.0005271100000000, 0.0013655800000000 ] - [ 0.0012333700000000, -0.0005680300000000, 0.0012309100000000 ] - [ 0.0012191400000000, 0.0002135400000000, 0.0014259700000000 ] - [ -0.0020606100000000, -0.0002640100000000, -0.0011614800000000 ] - [ -0.0008223400000000, 0.0015641600000000, -0.0008278000000000 ] - [ -0.0006762700000000, 0.0008388500000000, 0.0000652200000000 ] - [ -0.0021380900000000, 0.0002880600000000, -0.0011779000000000 ] - [ 0.0304260400000000, -0.0075715300000000, -0.0230456000000000 ] - [ -0.0017740400000000, -0.0003144200000000, -0.0000628300000000 ] - [ -0.0020111200000000, 0.0004230700000000, 0.0000604600000000 ] - [ 0.0065197400000000, 0.0031910400000000, -0.0009043100000000 ] - [ 0.0200436300000000, 0.0139690300000000, 0.0301306900000000 ] - [ -0.0014571600000000, 0.0005051000000000, -0.0008794800000000 ] - [ -0.0014209200000000, -0.0004541100000000, -0.0011454200000000 ] - [ 0.0040663500000000, 0.0053944900000000, 0.0077443300000000 ] - [ 0.0158350500000000, 0.0200448700000000, 0.0019158400000000 ] - [ -0.0014025100000000, 0.0003209300000000, -0.0005115300000000 ] - [ -0.0015232600000000, -0.0005542900000000, -0.0011096500000000 ] - [ 0.0076728200000000, -0.0024986700000000, 0.0037216000000000 ] - [ -0.0008054200000000, -0.0003332700000000, -0.0020549300000000 ] - [ -0.0007155200000000, 0.0041741000000000, -0.0064169200000000 ] - [ -0.0010993800000000, 0.0020922600000000, 0.0086090000000000 ] - [ -0.0015762400000000, -0.0000964100000000, -0.0000358800000000 ] - [ 0.0255978700000000, -0.0223390600000000, 0.0166979100000000 ] - [ -0.0008953800000000, -0.0006167100000000, -0.0006565600000000 ] - [ -0.0020225600000000, 0.0002480900000000, -0.0005587600000000 ] - [ 0.0039266900000000, 0.0018662100000000, 0.0039502500000000 ] - [ -0.0009927200000000, -0.0003599100000000, -0.0018915500000000 ] - [ -0.0017705400000000, 0.0005339400000000, -0.0011422600000000 ] - [ -0.0017506000000000, -0.0005398800000000, -0.0011676600000000 ] - [ -0.0026876000000000, -0.0001667400000000, 0.0000195500000000 ] - [ -0.0012861400000000, 0.0002290800000000, -0.0000804000000000 ] - [ -0.0014295600000000, -0.0004085200000000, -0.0002058000000000 ] - [ -0.0022100400000000, 0.0004143600000000, 0.0001982900000000 ] - [ -0.0012711200000000, -0.0002353500000000, -0.0000873300000000 ] - [ -0.0009127700000000, 0.0001770700000000, -0.0007638900000000 ] - [ -0.0019568900000000, 0.0004859800000000, -0.0010816300000000 ] - [ -0.0011414400000000, -0.0004349200000000, -0.0007561600000000 ] - [ -0.0009182300000000, -0.0001756100000000, -0.0007695200000000 ] - [ -0.0018063900000000, -0.0004730500000000, -0.0004216600000000 ] - [ -0.0014685400000000, 0.0004122400000000, -0.0009490400000000 ] - [ -0.0015751800000000, -0.0003832400000000, -0.0006563600000000 ] - [ -0.0017897100000000, 0.0004741000000000, -0.0004401300000000 ] - [ -0.0016976600000000, -0.0000250800000000, -0.0011468400000000 ] - [ -0.0017687400000000, 0.0003431300000000, -0.0011356400000000 ] - [ -0.0017664300000000, -0.0003467900000000, -0.0011641300000000 ] - [ -0.0017890600000000, 0.0000311900000000, -0.0011362300000000 ] - [ -0.0011490200000000, 0.0000607300000000, -0.0006966600000000 ] - [ -0.0012131700000000, -0.0005491900000000, -0.0007004900000000 ] - [ -0.0013121800000000, 0.0005917200000000, -0.0005855500000000 ] - [ -0.0011471100000000, -0.0000573400000000, -0.0007133300000000 ]- atom: 1 displacement: [ -0.0099999865340544, 0.0000000000000000, 0.0000164109332381 ] forces: - [ 0.0938868600000000, 0.0004992000000000, 0.0315402300000000 ] - [ -0.0022366800000000, 0.0000397400000000, -0.0002468500000000 ] - [ -0.0027960000000000, 0.0001572600000000, -0.0007919900000000 ] - [ 0.0098321000000000, 0.0001199700000000, 0.0048514900000000 ] - [ 0.0040467100000000, -0.0031643300000000, -0.0041546400000000 ] - [ -0.0022917400000000, 0.0001024000000000, -0.0004216900000000 ] - [ -0.0022627700000000, -0.0001317000000000, -0.0006081900000000 ] - [ -0.0029080900000000, -0.0046286900000000, 0.0076808100000000 ] - [ 0.0048884100000000, -0.0022057900000000, -0.0114702800000000 ] - [ -0.0019745000000000, 0.0002385800000000, -0.0015972800000000 ] - [ -0.0033085200000000, 0.0000868200000000, 0.0011011600000000 ] - [ -0.0033198500000000, -0.0047425300000000, 0.0080553200000000 ] - [ -0.0019767100000000, -0.0000509900000000, -0.0007500700000000 ] - [ -0.0024629600000000, 0.0001354000000000, -0.0009941400000000 ] - [ -0.0025496500000000, 0.0000811900000000, -0.0000378400000000 ] - [ -0.0019688600000000, 0.0000490900000000, -0.0007634400000000 ] - [ -0.0027076100000000, 0.0000211200000000, -0.0004656000000000 ] - [ -0.0033972300000000, -0.0000809900000000, -0.0013341900000000 ] - [ -0.0009517500000000, -0.0002002100000000, 0.0005629400000000 ] - [ -0.0027432400000000, -0.0000212900000000, -0.0004969300000000 ] - [ -0.0022692400000000, 0.0002559200000000, -0.0007421900000000 ] - [ -0.0021817500000000, 0.0002507000000000, -0.0004579400000000 ] - [ -0.0022840200000000, -0.0002230900000000, -0.0005623200000000 ] - [ -0.0023042600000000, -0.0002685200000000, -0.0007762000000000 ] - [ -0.0008874900000000, -0.0003165500000000, -0.0012118300000000 ] - [ -0.0014615600000000, 0.0178385400000000, 0.0072596900000000 ] - [ 0.0016850500000000, 0.0055662100000000, -0.0057010700000000 ] - [ -0.0010009600000000, 0.0004726800000000, -0.0011259800000000 ] - [ -0.0005264700000000, 0.0078167100000000, -0.0059641900000000 ] - [ -0.0008223100000000, -0.0003619900000000, -0.0009610900000000 ] - [ -0.0015994300000000, -0.0007197200000000, -0.0015249300000000 ] - [ 0.0051783400000000, 0.0028396600000000, 0.0092992100000000 ] - [ -0.0005744700000000, -0.0004286500000000, -0.0011402100000000 ] - [ -0.0013226300000000, 0.0007866800000000, -0.0016725300000000 ] - [ -0.0013138900000000, -0.0007941900000000, -0.0016735300000000 ] - [ -0.0017126800000000, 0.0004393600000000, -0.0007295300000000 ] - [ -0.0011742500000000, 0.0005433200000000, -0.0012938100000000 ] - [ -0.0011619100000000, -0.0002007200000000, -0.0014700600000000 ] - [ -0.0012874900000000, 0.0002431600000000, -0.0013369300000000 ] - [ -0.0011687700000000, -0.0005392300000000, -0.0013191700000000 ] - [ 0.0017218000000000, 0.0005245200000000, 0.0011509300000000 ] - [ 0.0011867600000000, -0.0013026800000000, 0.0008422300000000 ] - [ 0.0010284800000000, -0.0010961000000000, -0.0000169200000000 ] - [ 0.0017992100000000, -0.0005484500000000, 0.0011689700000000 ] - [ -0.0287962100000000, 0.0069035500000000, 0.0216153100000000 ] - [ 0.0011562900000000, 0.0001913400000000, 0.0001414500000000 ] - [ 0.0013948400000000, -0.0003016400000000, 0.0000186500000000 ] - [ -0.0059056600000000, -0.0030820200000000, 0.0008501600000000 ] - [ -0.0197889800000000, -0.0131496400000000, -0.0294713500000000 ] - [ 0.0009266200000000, 0.0001567500000000, 0.0006358800000000 ] - [ 0.0008902600000000, -0.0002064400000000, 0.0009039400000000 ] - [ -0.0035415800000000, -0.0060630900000000, -0.0074870000000000 ] - [ -0.0161204200000000, -0.0206183600000000, -0.0015011800000000 ] - [ 0.0016653800000000, -0.0003986300000000, 0.0001331900000000 ] - [ 0.0017754800000000, 0.0006350000000000, 0.0007469800000000 ] - [ -0.0079406700000000, 0.0025821300000000, -0.0033866400000000 ] - [ 0.0008161200000000, 0.0006502800000000, 0.0020468800000000 ] - [ 0.0006690800000000, -0.0038206600000000, 0.0063781400000000 ] - [ 0.0010797100000000, -0.0024171900000000, -0.0086795300000000 ] - [ 0.0015923500000000, -0.0002220900000000, 0.0000445300000000 ] - [ -0.0258513400000000, 0.0226694400000000, -0.0174975600000000 ] - [ 0.0007819200000000, 0.0001092500000000, 0.0007131300000000 ] - [ 0.0019199000000000, 0.0002666900000000, 0.0006280800000000 ] - [ -0.0038354000000000, -0.0013747900000000, -0.0040201500000000 ] - [ 0.0006623300000000, 0.0006227100000000, 0.0018764000000000 ] - [ 0.0021052900000000, -0.0002727400000000, 0.0011513100000000 ] - [ 0.0020855400000000, 0.0002793900000000, 0.0011781700000000 ] - [ 0.0023504600000000, -0.0000939700000000, -0.0000148900000000 ] - [ 0.0019001100000000, -0.0003528300000000, 0.0000014000000000 ] - [ 0.0008161100000000, 0.0002854600000000, 0.0002825300000000 ] - [ 0.0015913900000000, -0.0002902000000000, -0.0001167700000000 ] - [ 0.0018844500000000, 0.0003588200000000, 0.0000080700000000 ] - [ 0.0014390600000000, 0.0004838400000000, 0.0010073200000000 ] - [ 0.0014209900000000, 0.0001747700000000, 0.0008408400000000 ] - [ 0.0006135000000000, -0.0002245700000000, 0.0005135400000000 ] - [ 0.0014445900000000, -0.0004850200000000, 0.0010132200000000 ] - [ 0.0015429400000000, 0.0003944200000000, 0.0007908800000000 ] - [ 0.0017267900000000, -0.0004897300000000, 0.0005790000000000 ] - [ 0.0018322300000000, 0.0004611700000000, 0.0002885200000000 ] - [ 0.0015266500000000, -0.0003958700000000, 0.0008091500000000 ] - [ 0.0017207200000000, 0.0003427800000000, 0.0011510400000000 ] - [ 0.0017414700000000, -0.0000254800000000, 0.0011316800000000 ] - [ 0.0017391100000000, 0.0000294200000000, 0.0011591000000000 ] - [ 0.0018126800000000, -0.0003483300000000, 0.0011413600000000 ] - [ 0.0012560900000000, -0.0005679500000000, 0.0006338500000000 ] - [ 0.0011014300000000, 0.0000411800000000, 0.0007622700000000 ] - [ 0.0012003900000000, -0.0000842600000000, 0.0006495100000000 ] - [ 0.0012539700000000, 0.0005652700000000, 0.0006501800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008010200000000, -0.0960896700000000, -0.0188995700000000 ] - [ -0.0001997200000000, 0.0000032600000000, -0.0000309700000000 ] - [ -0.0003934800000000, 0.0000035200000000, 0.0003123600000000 ] - [ 0.0003575400000000, 0.0002064900000000, 0.0000333800000000 ] - [ 0.0000143400000000, 0.0095265000000000, 0.0001262200000000 ] - [ 0.0002778900000000, 0.0000562900000000, -0.0000549800000000 ] - [ 0.0002304800000000, -0.0000702100000000, 0.0000220600000000 ] - [ -0.0003959700000000, -0.0021485500000000, 0.0009210000000000 ] - [ -0.0001345800000000, -0.0059476000000000, -0.0041672000000000 ] - [ -0.0000909100000000, 0.0011126200000000, -0.0000368400000000 ] - [ -0.0001338800000000, -0.0000697100000000, 0.0003200900000000 ] - [ 0.0071184800000000, 0.0020049900000000, -0.0063660800000000 ] - [ 0.0002893800000000, -0.0000235600000000, -0.0001386400000000 ] - [ -0.0001035300000000, 0.0000016100000000, 0.0000057100000000 ] - [ -0.0003197400000000, 0.0000417800000000, 0.0002960900000000 ] - [ 0.0002883100000000, 0.0000187600000000, -0.0001313600000000 ] - [ -0.0002008000000000, 0.0000643300000000, 0.0000113300000000 ] - [ 0.0000725400000000, 0.0001421300000000, -0.0006121200000000 ] - [ 0.0006689700000000, -0.0000290000000000, 0.0006582400000000 ] - [ -0.0001894800000000, -0.0000682400000000, 0.0000357100000000 ] - [ 0.0000105300000000, 0.0002435300000000, -0.0001065400000000 ] - [ 0.0000710300000000, 0.0002524400000000, 0.0001750500000000 ] - [ 0.0000403400000000, -0.0002453600000000, 0.0000944100000000 ] - [ -0.0000035000000000, -0.0002527000000000, -0.0001271100000000 ] - [ 0.0001538500000000, 0.0001765400000000, 0.0002267300000000 ] - [ -0.0085277800000000, 0.0099091700000000, 0.0051982700000000 ] - [ -0.0012788300000000, -0.0090884400000000, 0.0057247000000000 ] - [ 0.0002448200000000, -0.0002344700000000, 0.0003249800000000 ] - [ 0.0011793300000000, 0.0364341200000000, 0.0154202500000000 ] - [ -0.0001889800000000, -0.0004758200000000, -0.0009099300000000 ] - [ 0.0005776900000000, -0.0006111000000000, 0.0012354800000000 ] - [ -0.0015594900000000, 0.0004738200000000, -0.0001817100000000 ] - [ 0.0001889100000000, 0.0000758900000000, 0.0005617200000000 ] - [ -0.0001645200000000, 0.0001878100000000, -0.0002259700000000 ] - [ -0.0001717300000000, -0.0001879900000000, -0.0002403100000000 ] - [ -0.0000397200000000, -0.0002093800000000, -0.0002458300000000 ] - [ 0.0000401700000000, 0.0001584600000000, 0.0000735000000000 ] - [ 0.0000133200000000, 0.0001794000000000, -0.0000335200000000 ] - [ -0.0000392400000000, -0.0001561100000000, -0.0000446000000000 ] - [ 0.0000428900000000, -0.0001597600000000, 0.0000665400000000 ] - [ -0.0001820800000000, 0.0001390900000000, 0.0000154900000000 ] - [ 0.0010116200000000, -0.0043619800000000, 0.0017081000000000 ] - [ -0.0002317100000000, 0.0001992600000000, -0.0049744800000000 ] - [ -0.0001985700000000, -0.0001113600000000, -0.0000607800000000 ] - [ -0.0084458300000000, 0.0066755000000000, 0.0072694600000000 ] - [ -0.0002754600000000, -0.0000630100000000, 0.0000470700000000 ] - [ -0.0003943500000000, 0.0000633900000000, 0.0000282000000000 ] - [ 0.0019606500000000, 0.0035754200000000, 0.0009459700000000 ] - [ 0.0126226700000000, 0.0156797600000000, 0.0251366200000000 ] - [ -0.0003405400000000, 0.0003528300000000, -0.0001114900000000 ] - [ -0.0002324100000000, -0.0003238300000000, -0.0001521300000000 ] - [ -0.0001153000000000, -0.0019719300000000, -0.0006918700000000 ] - [ 0.0150540700000000, 0.0291911600000000, -0.0064008000000000 ] - [ 0.0000704000000000, -0.0001127200000000, 0.0004206400000000 ] - [ 0.0001314800000000, -0.0002083300000000, -0.0007364500000000 ] - [ -0.0007102900000000, 0.0003101200000000, 0.0010463200000000 ] - [ 0.0010654900000000, 0.0003141900000000, 0.0014951500000000 ] - [ -0.0014261800000000, -0.0046760100000000, -0.0034786300000000 ] - [ 0.0002625100000000, 0.0017677100000000, 0.0008009500000000 ] - [ -0.0021329200000000, -0.0008664200000000, -0.0008601500000000 ] - [ -0.0162174100000000, 0.0093059900000000, -0.0212518400000000 ] - [ -0.0001094400000000, 0.0000187600000000, 0.0001325600000000 ] - [ -0.0001116800000000, 0.0007282100000000, -0.0002743400000000 ] - [ 0.0004129200000000, -0.0006964500000000, 0.0010556800000000 ] - [ -0.0005328400000000, -0.0001160300000000, -0.0000199400000000 ] - [ 0.0001330000000000, 0.0001356800000000, -0.0000061800000000 ] - [ 0.0001553800000000, -0.0001367100000000, -0.0000124000000000 ] - [ 0.0006774900000000, -0.0000019200000000, -0.0002855000000000 ] - [ 0.0002844700000000, -0.0000569700000000, -0.0000406700000000 ] - [ -0.0005283700000000, -0.0000178200000000, -0.0000434100000000 ] - [ -0.0001948100000000, 0.0000448300000000, 0.0001168900000000 ] - [ 0.0002911300000000, 0.0000548000000000, -0.0000378100000000 ] - [ 0.0002502900000000, 0.0003301700000000, 0.0001139600000000 ] - [ -0.0002776300000000, 0.0003268700000000, 0.0001738300000000 ] - [ -0.0002959700000000, -0.0003076100000000, -0.0003412100000000 ] - [ 0.0002486800000000, -0.0003336200000000, 0.0001041500000000 ] - [ -0.0001488300000000, -0.0000432200000000, 0.0001765500000000 ] - [ 0.0000685400000000, -0.0000299500000000, -0.0001375500000000 ] - [ 0.0001589500000000, 0.0000220500000000, -0.0002478400000000 ] - [ -0.0001523500000000, 0.0000415600000000, 0.0001778200000000 ] - [ -0.0000240700000000, 0.0001513700000000, -0.0000257600000000 ] - [ -0.0000333700000000, 0.0001630700000000, -0.0000253900000000 ] - [ -0.0000377100000000, -0.0001619100000000, -0.0000107700000000 ] - [ 0.0000045100000000, -0.0001640100000000, 0.0000040000000000 ] - [ 0.0000416700000000, -0.0002542600000000, -0.0000422300000000 ] - [ -0.0000972100000000, -0.0002790800000000, 0.0000257200000000 ] - [ -0.0000453300000000, 0.0002459100000000, 0.0000206400000000 ] - [ 0.0000407700000000, 0.0002517000000000, -0.0000366900000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0018290000000000, 0.0985718400000000, 0.0194018600000000 ] - [ -0.0003208000000000, -0.0000484500000000, 0.0003156700000000 ] - [ -0.0001273200000000, 0.0000385200000000, -0.0000287500000000 ] - [ 0.0001626100000000, -0.0001527200000000, -0.0003087800000000 ] - [ -0.0004006000000000, -0.0093954700000000, 0.0000024200000000 ] - [ 0.0001753700000000, 0.0000766900000000, 0.0000197200000000 ] - [ 0.0002220000000000, -0.0000621200000000, -0.0000577000000000 ] - [ -0.0000793400000000, 0.0019765300000000, -0.0008716500000000 ] - [ 0.0001158600000000, 0.0064438100000000, 0.0039519500000000 ] - [ 0.0001388700000000, -0.0006172300000000, 0.0002841000000000 ] - [ 0.0001939400000000, -0.0004318400000000, -0.0000636700000000 ] - [ -0.0072315300000000, -0.0025038400000000, 0.0061622800000000 ] - [ 0.0002317200000000, -0.0000218100000000, -0.0001459500000000 ] - [ -0.0004183800000000, -0.0000457800000000, 0.0002788000000000 ] - [ -0.0002007800000000, -0.0000009900000000, -0.0000120600000000 ] - [ 0.0002332500000000, 0.0000233100000000, -0.0001527800000000 ] - [ -0.0002503700000000, 0.0000672100000000, 0.0000229800000000 ] - [ 0.0004028800000000, -0.0000116100000000, 0.0005840300000000 ] - [ -0.0002231600000000, -0.0001055000000000, -0.0006924200000000 ] - [ -0.0002638800000000, -0.0000675900000000, -0.0000009600000000 ] - [ -0.0000608800000000, 0.0002502400000000, -0.0001446900000000 ] - [ -0.0000205300000000, 0.0002455900000000, 0.0000754700000000 ] - [ 0.0000106600000000, -0.0002511800000000, 0.0001559600000000 ] - [ -0.0000467700000000, -0.0002480200000000, -0.0001236200000000 ] - [ 0.0002118300000000, 0.0002132300000000, 0.0002781200000000 ] - [ 0.0082326800000000, -0.0093906100000000, -0.0058394000000000 ] - [ 0.0009103100000000, 0.0087439300000000, -0.0063006600000000 ] - [ 0.0001202800000000, -0.0001576600000000, 0.0001795100000000 ] - [ -0.0013151000000000, -0.0362318500000000, -0.0154405100000000 ] - [ 0.0001395600000000, 0.0008026200000000, 0.0008031700000000 ] - [ -0.0006331700000000, 0.0002878100000000, -0.0013445300000000 ] - [ 0.0016142400000000, -0.0008290500000000, 0.0002733000000000 ] - [ 0.0001788800000000, 0.0003188200000000, -0.0000499200000000 ] - [ -0.0002007100000000, 0.0002023500000000, -0.0002790700000000 ] - [ -0.0001936000000000, -0.0002046200000000, -0.0002648500000000 ] - [ 0.0003978400000000, -0.0001754700000000, 0.0007405000000000 ] - [ 0.0000121800000000, 0.0001676000000000, 0.0000316000000000 ] - [ -0.0000651500000000, 0.0001457100000000, -0.0000712200000000 ] - [ -0.0000134500000000, -0.0001706100000000, -0.0000613000000000 ] - [ 0.0000097900000000, -0.0001680000000000, 0.0000393800000000 ] - [ -0.0001565500000000, 0.0001163300000000, -0.0000296800000000 ] - [ -0.0007139800000000, 0.0045704700000000, -0.0016551300000000 ] - [ 0.0005754700000000, -0.0004618400000000, 0.0050005300000000 ] - [ -0.0001393800000000, -0.0001465400000000, 0.0000467600000000 ] - [ 0.0091489300000000, -0.0066494300000000, -0.0073720300000000 ] - [ -0.0003374600000000, -0.0000540400000000, 0.0000313300000000 ] - [ -0.0002179000000000, 0.0000516500000000, 0.0000496300000000 ] - [ -0.0013512700000000, -0.0034949800000000, -0.0010286200000000 ] - [ -0.0119248200000000, -0.0152865900000000, -0.0246719300000000 ] - [ -0.0001867000000000, 0.0003114200000000, -0.0001267900000000 ] - [ -0.0002950500000000, -0.0003426000000000, -0.0000856500000000 ] - [ 0.0006317500000000, 0.0012725500000000, 0.0009345600000000 ] - [ -0.0168220300000000, -0.0320095400000000, 0.0067134300000000 ] - [ 0.0001849300000000, 0.0000384500000000, -0.0007963600000000 ] - [ 0.0001283100000000, 0.0002815400000000, 0.0003623000000000 ] - [ 0.0004517400000000, -0.0002357900000000, -0.0006781400000000 ] - [ -0.0010402500000000, 0.0000088400000000, -0.0014826200000000 ] - [ 0.0014057400000000, 0.0050294300000000, 0.0035029400000000 ] - [ -0.0003112000000000, -0.0020954300000000, -0.0008018300000000 ] - [ 0.0021690200000000, 0.0005496400000000, 0.0008711900000000 ] - [ 0.0156018500000000, -0.0093086400000000, 0.0203342300000000 ] - [ -0.0000018900000000, -0.0005386000000000, -0.0000685700000000 ] - [ 0.0000004900000000, -0.0002161800000000, 0.0003362300000000 ] - [ -0.0002994600000000, 0.0012253500000000, -0.0011231900000000 ] - [ 0.0001887900000000, 0.0003712900000000, -0.0000052700000000 ] - [ 0.0002051200000000, 0.0001202400000000, 0.0000190200000000 ] - [ 0.0001834700000000, -0.0001214700000000, 0.0000263700000000 ] - [ -0.0010013700000000, -0.0002529600000000, 0.0002782600000000 ] - [ 0.0003292500000000, -0.0000613400000000, -0.0000382500000000 ] - [ -0.0000828800000000, -0.0001020300000000, 0.0001204600000000 ] - [ -0.0004226400000000, 0.0000629400000000, -0.0000337000000000 ] - [ 0.0003222500000000, 0.0000606100000000, -0.0000413500000000 ] - [ 0.0002772600000000, 0.0003338900000000, 0.0001237700000000 ] - [ -0.0002500800000000, 0.0003402500000000, -0.0004093300000000 ] - [ -0.0002308200000000, -0.0003577500000000, 0.0000991400000000 ] - [ 0.0002789800000000, -0.0003329500000000, 0.0001340400000000 ] - [ -0.0001098900000000, -0.0000327600000000, 0.0001978900000000 ] - [ 0.0001889400000000, -0.0000459000000000, -0.0002378200000000 ] - [ 0.0000997500000000, 0.0000508600000000, -0.0001266400000000 ] - [ -0.0001062500000000, 0.0000315600000000, 0.0001965300000000 ] - [ 0.0000516800000000, 0.0001679400000000, 0.0000353100000000 ] - [ 0.0000058400000000, 0.0001562000000000, 0.0000151000000000 ] - [ 0.0000102200000000, -0.0001600800000000, -0.0000002600000000 ] - [ 0.0000234400000000, -0.0001577800000000, 0.0000063000000000 ] - [ 0.0000694300000000, -0.0002624100000000, -0.0000208900000000 ] - [ -0.0000136900000000, -0.0002374300000000, 0.0000365300000000 ] - [ -0.0000652900000000, 0.0002675900000000, 0.0000427500000000 ] - [ 0.0000699900000000, 0.0002622200000000, -0.0000268600000000 ]- atom: 1 displacement: [ -0.0022837764250829, 0.0000000000000000, 0.0097357262307563 ] forces: - [ -0.0101435900000000, -0.0192386800000000, -0.1393218200000000 ] - [ -0.0003338100000000, 0.0001625100000000, 0.0003972300000000 ] - [ 0.0000675100000000, 0.0002177600000000, -0.0000765000000000 ] - [ -0.0023985400000000, -0.0001283200000000, 0.0093477100000000 ] - [ 0.0086634100000000, 0.0063885200000000, -0.0052652400000000 ] - [ 0.0002462900000000, 0.0000701100000000, -0.0000196700000000 ] - [ 0.0004058400000000, -0.0000584000000000, 0.0000211900000000 ] - [ -0.0099052500000000, -0.0040983700000000, 0.0108838900000000 ] - [ 0.0065211400000000, 0.0010673400000000, 0.0123582000000000 ] - [ 0.0019844900000000, 0.0002593900000000, 0.0017788800000000 ] - [ -0.0024215800000000, 0.0003997000000000, -0.0017638100000000 ] - [ -0.0051278600000000, -0.0043590600000000, -0.0009119600000000 ] - [ 0.0003416800000000, -0.0000245400000000, -0.0001177800000000 ] - [ 0.0003419200000000, 0.0001482900000000, -0.0006725000000000 ] - [ -0.0006095500000000, 0.0001838000000000, 0.0010039200000000 ] - [ 0.0003568600000000, 0.0000169200000000, -0.0001183700000000 ] - [ -0.0001354300000000, 0.0000691500000000, 0.0000382500000000 ] - [ -0.0008980900000000, 0.0002107100000000, -0.0029441300000000 ] - [ 0.0015831100000000, -0.0000544800000000, 0.0029396300000000 ] - [ -0.0001178800000000, -0.0000707200000000, 0.0000320600000000 ] - [ 0.0001029900000000, 0.0002344400000000, -0.0000510900000000 ] - [ 0.0001948000000000, 0.0002724600000000, 0.0003589900000000 ] - [ 0.0000385700000000, -0.0002279700000000, -0.0000608200000000 ] - [ 0.0000271600000000, -0.0002619300000000, -0.0001536600000000 ] - [ 0.0002340500000000, 0.0002459300000000, 0.0004451300000000 ] - [ -0.0088265400000000, 0.0227259500000000, -0.0029382200000000 ] - [ 0.0053703600000000, -0.0039426800000000, 0.0265716700000000 ] - [ 0.0002237200000000, -0.0001890000000000, 0.0001820700000000 ] - [ 0.0014426500000000, -0.0087279500000000, -0.0089962500000000 ] - [ -0.0001219100000000, 0.0004590200000000, 0.0020244900000000 ] - [ 0.0000080400000000, -0.0001963200000000, -0.0017507700000000 ] - [ -0.0009418600000000, -0.0005487200000000, 0.0091340300000000 ] - [ 0.0010015000000000, 0.0001647300000000, 0.0022680100000000 ] - [ -0.0001443800000000, 0.0001763400000000, -0.0002087900000000 ] - [ -0.0001309500000000, -0.0001687900000000, -0.0001889000000000 ] - [ -0.0011106700000000, -0.0002357800000000, -0.0016067700000000 ] - [ 0.0000629700000000, 0.0001516100000000, 0.0001248000000000 ] - [ 0.0001746200000000, 0.0002335500000000, 0.0000151000000000 ] - [ -0.0001325600000000, -0.0001183000000000, -0.0000175800000000 ] - [ 0.0000837100000000, -0.0001455300000000, 0.0000855900000000 ] - [ -0.0002113800000000, 0.0000907400000000, -0.0001217000000000 ] - [ 0.0020478000000000, -0.0057892800000000, 0.0106229400000000 ] - [ -0.0011902000000000, -0.0022165600000000, -0.0135534800000000 ] - [ -0.0002805500000000, -0.0001280500000000, 0.0000049100000000 ] - [ -0.0277137900000000, 0.0051156600000000, 0.0298990400000000 ] - [ -0.0003726500000000, -0.0001095400000000, -0.0000764800000000 ] - [ -0.0003570600000000, 0.0000232300000000, 0.0001408400000000 ] - [ 0.0013087900000000, 0.0044077500000000, -0.0068100100000000 ] - [ 0.0214406100000000, 0.0238696300000000, 0.0550553800000000 ] - [ -0.0002574800000000, 0.0003276900000000, -0.0001303600000000 ] - [ -0.0003711700000000, -0.0003492600000000, -0.0001790000000000 ] - [ 0.0023438400000000, -0.0054466700000000, -0.0064694300000000 ] - [ -0.0012642600000000, 0.0022836000000000, 0.0129552400000000 ] - [ 0.0008819500000000, 0.0000040300000000, -0.0013409900000000 ] - [ -0.0005990200000000, 0.0001899600000000, 0.0007234500000000 ] - [ 0.0006440200000000, 0.0011395500000000, -0.0075273000000000 ] - [ -0.0010678800000000, -0.0000859800000000, -0.0022004500000000 ] - [ -0.0017838700000000, 0.0012475600000000, -0.0005322400000000 ] - [ 0.0045288300000000, -0.0005860500000000, -0.0037486100000000 ] - [ 0.0006691600000000, -0.0001723300000000, 0.0016870700000000 ] - [ 0.0155141500000000, -0.0143079500000000, 0.0227882900000000 ] - [ -0.0000726300000000, -0.0002982800000000, -0.0008849900000000 ] - [ -0.0000734300000000, 0.0002431500000000, 0.0009707700000000 ] - [ 0.0013950800000000, 0.0001023600000000, -0.0026218000000000 ] - [ -0.0031779600000000, -0.0005972400000000, 0.0003241700000000 ] - [ 0.0001058500000000, 0.0001382100000000, -0.0000335700000000 ] - [ 0.0000788700000000, -0.0001450300000000, -0.0000442100000000 ] - [ 0.0030043200000000, 0.0001690900000000, -0.0010511000000000 ] - [ 0.0002434800000000, -0.0000478600000000, -0.0000427300000000 ] - [ -0.0012509900000000, -0.0002353000000000, -0.0003612800000000 ] - [ 0.0005301100000000, -0.0000840900000000, 0.0002920900000000 ] - [ 0.0002399900000000, 0.0000402800000000, -0.0000451500000000 ] - [ 0.0002165200000000, 0.0003276800000000, 0.0000764300000000 ] - [ -0.0000997500000000, 0.0005051900000000, 0.0011471800000000 ] - [ -0.0005034400000000, -0.0001409400000000, -0.0014075700000000 ] - [ 0.0002144500000000, -0.0003241900000000, 0.0000826100000000 ] - [ -0.0001787500000000, -0.0000544700000000, 0.0001530900000000 ] - [ -0.0001844300000000, -0.0000363800000000, 0.0000719300000000 ] - [ 0.0003134500000000, -0.0000052900000000, -0.0005088900000000 ] - [ -0.0002138700000000, 0.0000548900000000, 0.0001752500000000 ] - [ -0.0001411100000000, 0.0001269600000000, -0.0001146300000000 ] - [ -0.0000707200000000, 0.0001778100000000, -0.0000939400000000 ] - [ -0.0000983100000000, -0.0001595200000000, -0.0000172400000000 ] - [ 0.0000271800000000, -0.0001818800000000, 0.0000339900000000 ] - [ 0.0000106800000000, -0.0002498600000000, -0.0000777200000000 ] - [ -0.0002396400000000, -0.0003421600000000, 0.0000369500000000 ] - [ 0.0000372300000000, 0.0002017800000000, -0.0000286000000000 ] - [ 0.0000010300000000, 0.0002446700000000, -0.0000443600000000 ]- atom: 1 displacement: [ 0.0022837764250829, 0.0000000000000000, -0.0097357262307563 ] forces: - [ 0.0074798200000000, 0.0178807500000000, 0.1382676300000000 ] - [ -0.0001904900000000, -0.0002049900000000, -0.0001182100000000 ] - [ -0.0005870500000000, -0.0001738400000000, 0.0003581300000000 ] - [ 0.0029243300000000, 0.0001607800000000, -0.0096167700000000 ] - [ -0.0090984600000000, -0.0062740900000000, 0.0052547500000000 ] - [ 0.0002035700000000, 0.0000661600000000, -0.0000185900000000 ] - [ 0.0000439600000000, -0.0000758000000000, -0.0000572500000000 ] - [ 0.0095181900000000, 0.0039566000000000, -0.0108813000000000 ] - [ -0.0066697700000000, -0.0005751600000000, -0.0126455300000000 ] - [ -0.0019289900000000, 0.0002408900000000, -0.0015179300000000 ] - [ 0.0024576400000000, -0.0008870300000000, 0.0019884600000000 ] - [ 0.0050798500000000, 0.0038238500000000, 0.0006019800000000 ] - [ 0.0001776400000000, -0.0000201300000000, -0.0001677900000000 ] - [ -0.0008646500000000, -0.0001916600000000, 0.0009511200000000 ] - [ 0.0000873800000000, -0.0001416800000000, -0.0007210100000000 ] - [ 0.0001627400000000, 0.0000259500000000, -0.0001666400000000 ] - [ -0.0003168400000000, 0.0000657400000000, -0.0000071500000000 ] - [ 0.0013426200000000, -0.0000743400000000, 0.0029045500000000 ] - [ -0.0011293700000000, -0.0000804200000000, -0.0029742700000000 ] - [ -0.0003360200000000, -0.0000667200000000, -0.0000000400000000 ] - [ -0.0001546100000000, 0.0002604400000000, -0.0002028400000000 ] - [ -0.0001456900000000, 0.0002267100000000, -0.0001107400000000 ] - [ 0.0000098500000000, -0.0002679500000000, 0.0003093000000000 ] - [ -0.0000788000000000, -0.0002382900000000, -0.0000997900000000 ] - [ 0.0001297100000000, 0.0001444000000000, 0.0000602400000000 ] - [ 0.0085359300000000, -0.0223501800000000, 0.0024507800000000 ] - [ -0.0056010400000000, 0.0036792300000000, -0.0269049000000000 ] - [ 0.0001411300000000, -0.0002029200000000, 0.0003212300000000 ] - [ -0.0013992600000000, 0.0090060300000000, 0.0091807100000000 ] - [ 0.0000647300000000, -0.0001352900000000, -0.0021287100000000 ] - [ -0.0000547000000000, -0.0001300500000000, 0.0016439600000000 ] - [ 0.0009811000000000, 0.0002554100000000, -0.0089854500000000 ] - [ -0.0006353400000000, 0.0002250500000000, -0.0017644700000000 ] - [ -0.0002219600000000, 0.0002154600000000, -0.0003015100000000 ] - [ -0.0002354300000000, -0.0002240700000000, -0.0003210500000000 ] - [ 0.0014749300000000, -0.0001575900000000, 0.0021153300000000 ] - [ -0.0000122700000000, 0.0001744800000000, -0.0000225100000000 ] - [ -0.0002270200000000, 0.0000916500000000, -0.0001233200000000 ] - [ 0.0000796500000000, -0.0002068900000000, -0.0000894400000000 ] - [ -0.0000328800000000, -0.0001808900000000, 0.0000170200000000 ] - [ -0.0001257600000000, 0.0001614600000000, 0.0001041300000000 ] - [ -0.0016971000000000, 0.0060620400000000, -0.0106263400000000 ] - [ 0.0015266600000000, 0.0019446700000000, 0.0136023400000000 ] - [ -0.0000579100000000, -0.0001246300000000, -0.0000232500000000 ] - [ 0.0303516000000000, -0.0059984800000000, -0.0314397000000000 ] - [ -0.0002373000000000, -0.0000051500000000, 0.0001531300000000 ] - [ -0.0002547700000000, 0.0000903500000000, -0.0000624400000000 ] - [ -0.0007275800000000, -0.0042829200000000, 0.0067309800000000 ] - [ -0.0194498400000000, -0.0219535900000000, -0.0523985500000000 ] - [ -0.0002696200000000, 0.0003357800000000, -0.0001071600000000 ] - [ -0.0001552400000000, -0.0003137800000000, -0.0000602100000000 ] - [ -0.0018463000000000, 0.0047528500000000, 0.0066775600000000 ] - [ 0.0011174300000000, -0.0020403200000000, -0.0125920200000000 ] - [ -0.0006176100000000, -0.0000817400000000, 0.0009581100000000 ] - [ 0.0008541700000000, -0.0001153000000000, -0.0011062300000000 ] - [ -0.0008994800000000, -0.0010646600000000, 0.0079004300000000 ] - [ 0.0010993000000000, 0.0004039600000000, 0.0022050100000000 ] - [ 0.0017469100000000, -0.0008828800000000, 0.0004412800000000 ] - [ -0.0045201000000000, 0.0002674300000000, 0.0037326500000000 ] - [ -0.0006513900000000, -0.0001516700000000, -0.0016643700000000 ] - [ -0.0159504000000000, 0.0142895000000000, -0.0229319000000000 ] - [ -0.0000342600000000, -0.0002177700000000, 0.0009435400000000 ] - [ -0.0000388300000000, 0.0002738900000000, -0.0009040000000000 ] - [ -0.0012831700000000, 0.0003988900000000, 0.0025550200000000 ] - [ 0.0028384500000000, 0.0008515700000000, -0.0003384700000000 ] - [ 0.0002335200000000, 0.0001134000000000, 0.0000480000000000 ] - [ 0.0002611500000000, -0.0001075500000000, 0.0000595300000000 ] - [ -0.0033430000000000, -0.0004178500000000, 0.0010315700000000 ] - [ 0.0003693100000000, -0.0000679600000000, -0.0000395800000000 ] - [ 0.0006383500000000, 0.0001220400000000, 0.0004401600000000 ] - [ -0.0011389600000000, 0.0001985500000000, -0.0002160000000000 ] - [ 0.0003725200000000, 0.0000742700000000, -0.0000371900000000 ] - [ 0.0003106800000000, 0.0003351100000000, 0.0001585300000000 ] - [ -0.0004250100000000, 0.0001573400000000, -0.0013851900000000 ] - [ -0.0000239200000000, -0.0005233500000000, 0.0011695400000000 ] - [ 0.0003125800000000, -0.0003394200000000, 0.0001522900000000 ] - [ -0.0000793200000000, -0.0000221100000000, 0.0002237600000000 ] - [ 0.0004425800000000, -0.0000399600000000, -0.0004527100000000 ] - [ -0.0000554500000000, 0.0000802700000000, 0.0001272500000000 ] - [ -0.0000437500000000, 0.0000196900000000, 0.0002017600000000 ] - [ 0.0001689700000000, 0.0001940300000000, 0.0001262700000000 ] - [ 0.0000437000000000, 0.0001425800000000, 0.0000794300000000 ] - [ 0.0000712300000000, -0.0001620700000000, 0.0000018000000000 ] - [ 0.0000014000000000, -0.0001397500000000, -0.0000224800000000 ] - [ 0.0000985400000000, -0.0002668100000000, 0.0000116300000000 ] - [ 0.0001306800000000, -0.0001748900000000, 0.0000251700000000 ] - [ -0.0001458200000000, 0.0003138200000000, 0.0000909600000000 ] - [ 0.0001080100000000, 0.0002714800000000, -0.0000220200000000 ]- atom: 5 displacement: [ 0.0099999865340544, 0.0000000000000000, -0.0000164109332381 ] forces: - [ -0.0040003500000000, 0.0001966900000000, 0.0079845500000000 ] - [ 0.0022532100000000, -0.0000723200000000, 0.0007531400000000 ] - [ 0.0022243900000000, 0.0000253200000000, 0.0009095500000000 ] - [ 0.0029619800000000, 0.0001927100000000, -0.0094841900000000 ] - [ -0.1191504200000000, -0.0081812200000000, 0.0406764700000000 ] - [ 0.0030302000000000, 0.0000150200000000, 0.0005250600000000 ] - [ 0.0030068500000000, -0.0000151500000000, 0.0005534400000000 ] - [ -0.0062826300000000, -0.0006739300000000, -0.0051712600000000 ] - [ 0.0003073500000000, 0.0002636300000000, 0.0005787300000000 ] - [ 0.0022963200000000, 0.0003002000000000, 0.0007049900000000 ] - [ 0.0027833500000000, -0.0002050000000000, 0.0008838200000000 ] - [ 0.0064487300000000, -0.0008136400000000, 0.0001344300000000 ] - [ 0.0027393500000000, 0.0000025800000000, 0.0005336100000000 ] - [ 0.0033647600000000, 0.0001412900000000, -0.0001518200000000 ] - [ 0.0009086700000000, 0.0004660500000000, 0.0018019300000000 ] - [ 0.0027748100000000, -0.0000161800000000, 0.0005601800000000 ] - [ 0.0025632200000000, 0.0001179900000000, 0.0005627300000000 ] - [ 0.0144475600000000, -0.0013564300000000, -0.0169024100000000 ] - [ -0.0094358200000000, -0.0018902800000000, 0.0022743000000000 ] - [ 0.0025706100000000, -0.0001209600000000, 0.0005859100000000 ] - [ 0.0025680800000000, 0.0002000900000000, 0.0007201700000000 ] - [ 0.0024210200000000, 0.0002483700000000, 0.0014723700000000 ] - [ 0.0026145600000000, -0.0002358200000000, 0.0001231100000000 ] - [ 0.0024281300000000, -0.0002730200000000, 0.0004342400000000 ] - [ 0.0014372700000000, 0.0008461400000000, 0.0018252900000000 ] - [ -0.0067146300000000, 0.0052443900000000, -0.0109668900000000 ] - [ -0.0104654900000000, -0.0100556400000000, -0.0138138600000000 ] - [ 0.0014637700000000, -0.0008754900000000, 0.0018634000000000 ] - [ 0.0006959600000000, 0.0034707100000000, 0.0067577900000000 ] - [ 0.0012072900000000, 0.0004964900000000, 0.0010741500000000 ] - [ 0.0014558600000000, -0.0006597300000000, 0.0019258900000000 ] - [ 0.0010961200000000, 0.0027078000000000, -0.0015911800000000 ] - [ 0.0071574900000000, 0.0095185500000000, 0.0209947300000000 ] - [ 0.0010817100000000, -0.0004646600000000, 0.0013438500000000 ] - [ 0.0010888300000000, 0.0004728900000000, 0.0013281400000000 ] - [ -0.0017606500000000, 0.0012196700000000, -0.0060962700000000 ] - [ 0.0013204700000000, -0.0002502300000000, 0.0015842900000000 ] - [ 0.0019046300000000, 0.0006216700000000, 0.0022242300000000 ] - [ 0.0008811700000000, -0.0005945300000000, 0.0009506600000000 ] - [ 0.0014091500000000, 0.0002686400000000, 0.0015708500000000 ] - [ -0.0023283700000000, -0.0003221800000000, -0.0012908100000000 ] - [ 0.0219065000000000, -0.0000273300000000, -0.0197865600000000 ] - [ 0.0124564500000000, 0.0063023500000000, 0.0112511900000000 ] - [ -0.0023296700000000, 0.0003340500000000, -0.0013215200000000 ] - [ 0.0068395800000000, -0.0034138700000000, 0.0007462600000000 ] - [ -0.0020607800000000, -0.0003796100000000, -0.0000030400000000 ] - [ -0.0021020600000000, 0.0003980900000000, -0.0000193900000000 ] - [ 0.0238463200000000, -0.0228517600000000, -0.0195690600000000 ] - [ 0.0179262300000000, 0.0290365300000000, 0.0027706100000000 ] - [ -0.0016017900000000, 0.0005103900000000, -0.0011029000000000 ] - [ -0.0015670900000000, -0.0004980100000000, -0.0011262000000000 ] - [ 0.0034492300000000, -0.0009469800000000, 0.0090228900000000 ] - [ -0.0027804200000000, 0.0003632800000000, -0.0066411500000000 ] - [ -0.0017997000000000, 0.0004049400000000, -0.0006521300000000 ] - [ -0.0016444100000000, -0.0004919100000000, -0.0011331100000000 ] - [ 0.0001648300000000, -0.0003104900000000, 0.0025657600000000 ] - [ -0.0015692800000000, -0.0001204400000000, -0.0010009400000000 ] - [ -0.0012455300000000, 0.0004171100000000, -0.0034557100000000 ] - [ -0.0021804900000000, -0.0000897900000000, -0.0001059200000000 ] - [ -0.0023418900000000, -0.0000532300000000, -0.0015596400000000 ] - [ 0.0002216100000000, -0.0018057100000000, -0.0021743500000000 ] - [ -0.0013721500000000, -0.0005456800000000, -0.0006004000000000 ] - [ -0.0014512100000000, 0.0006702700000000, -0.0008505800000000 ] - [ -0.0022584800000000, -0.0013526300000000, 0.0016355400000000 ] - [ 0.0428231000000000, 0.0001434400000000, 0.0109196500000000 ] - [ -0.0019920200000000, 0.0005827000000000, -0.0012933000000000 ] - [ -0.0019916100000000, -0.0005834900000000, -0.0012945900000000 ] - [ 0.0052355200000000, -0.0010536100000000, 0.0046690300000000 ] - [ -0.0014603000000000, 0.0002677000000000, -0.0000985100000000 ] - [ -0.0014011800000000, -0.0068289200000000, -0.0048003600000000 ] - [ -0.0002287300000000, -0.0006498200000000, 0.0022148200000000 ] - [ -0.0014752200000000, -0.0002680200000000, -0.0000830900000000 ] - [ -0.0010577000000000, 0.0001542900000000, -0.0008628100000000 ] - [ -0.0014898700000000, 0.0020942600000000, 0.0041869600000000 ] - [ -0.0002251900000000, 0.0013694900000000, -0.0092389800000000 ] - [ -0.0010548800000000, -0.0001580200000000, -0.0008830400000000 ] - [ -0.0019585700000000, -0.0005196400000000, -0.0005048000000000 ] - [ -0.0029252100000000, 0.0001259500000000, -0.0006350300000000 ] - [ -0.0008175500000000, -0.0004662300000000, -0.0011665300000000 ] - [ -0.0020274900000000, 0.0005345500000000, -0.0005057000000000 ] - [ -0.0020472700000000, -0.0002035900000000, -0.0017515700000000 ] - [ -0.0018989100000000, 0.0003999100000000, -0.0013782000000000 ] - [ -0.0020652800000000, -0.0003253300000000, -0.0011976200000000 ] - [ -0.0017878100000000, -0.0000796000000000, -0.0008565200000000 ] - [ -0.0012720400000000, 0.0000857600000000, -0.0008166700000000 ] - [ -0.0017497200000000, -0.0005640800000000, -0.0008919000000000 ] - [ -0.0010964900000000, 0.0005395900000000, -0.0006150300000000 ] - [ -0.0013158900000000, -0.0001073400000000, -0.0007531900000000 ]- atom: 5 displacement: [ -0.0099999865340544, 0.0000000000000000, 0.0000164109332381 ] forces: - [ 0.0046087900000000, -0.0002195300000000, -0.0082572800000000 ] - [ -0.0027761700000000, 0.0000284400000000, -0.0004710900000000 ] - [ -0.0027472000000000, 0.0000177200000000, -0.0006285000000000 ] - [ -0.0024010900000000, -0.0001262800000000, 0.0092454900000000 ] - [ 0.1155162000000000, 0.0075233300000000, -0.0418404000000000 ] - [ -0.0025796300000000, 0.0001209300000000, -0.0005604100000000 ] - [ -0.0025568200000000, -0.0001192900000000, -0.0005890200000000 ] - [ 0.0058264800000000, 0.0005398300000000, 0.0051987500000000 ] - [ -0.0003397600000000, 0.0002338200000000, -0.0008376000000000 ] - [ -0.0022462500000000, 0.0001977700000000, -0.0004559100000000 ] - [ -0.0027348000000000, -0.0002929700000000, -0.0006314400000000 ] - [ -0.0065461000000000, 0.0003258800000000, -0.0003697200000000 ] - [ -0.0022204200000000, -0.0000485900000000, -0.0008162500000000 ] - [ -0.0038798700000000, -0.0001886200000000, 0.0004396900000000 ] - [ -0.0014344900000000, -0.0004234000000000, -0.0015241300000000 ] - [ -0.0022540200000000, 0.0000586200000000, -0.0008430200000000 ] - [ -0.0030163600000000, 0.0000151700000000, -0.0005284900000000 ] - [ -0.0137949500000000, 0.0014789700000000, 0.0166793500000000 ] - [ 0.0098455000000000, 0.0017545100000000, -0.0023080900000000 ] - [ -0.0030244400000000, -0.0000163800000000, -0.0005517600000000 ] - [ -0.0026192600000000, 0.0002948000000000, -0.0009720600000000 ] - [ -0.0023725500000000, 0.0002505500000000, -0.0012212100000000 ] - [ -0.0025646900000000, -0.0002605500000000, 0.0001267000000000 ] - [ -0.0024790700000000, -0.0002274600000000, -0.0006856800000000 ] - [ -0.0010714100000000, -0.0004549100000000, -0.0013182000000000 ] - [ 0.0063943600000000, -0.0049013200000000, 0.0105134200000000 ] - [ 0.0101281400000000, 0.0096439300000000, 0.0132914400000000 ] - [ -0.0010984300000000, 0.0004836500000000, -0.0013567700000000 ] - [ -0.0006444000000000, -0.0031970300000000, -0.0067127000000000 ] - [ -0.0012581000000000, -0.0001702300000000, -0.0011781400000000 ] - [ -0.0015105200000000, 0.0003357800000000, -0.0020365300000000 ] - [ -0.0010295900000000, -0.0030663900000000, 0.0017249700000000 ] - [ -0.0066982000000000, -0.0091472700000000, -0.0204578400000000 ] - [ -0.0014477900000000, 0.0008570100000000, -0.0018528200000000 ] - [ -0.0014554400000000, -0.0008662000000000, -0.0018380100000000 ] - [ 0.0021104200000000, -0.0016065200000000, 0.0065666000000000 ] - [ -0.0012684600000000, 0.0005760400000000, -0.0014802200000000 ] - [ -0.0019591700000000, -0.0002960700000000, -0.0023288500000000 ] - [ -0.0009337100000000, 0.0002689900000000, -0.0010598400000000 ] - [ -0.0013573000000000, -0.0005954300000000, -0.0014659500000000 ] - [ 0.0019924000000000, 0.0005761700000000, 0.0012781400000000 ] - [ -0.0216654600000000, 0.0003432300000000, 0.0191967400000000 ] - [ -0.0120990400000000, -0.0065702000000000, -0.0111945800000000 ] - [ 0.0019946000000000, -0.0005895100000000, 0.0013092200000000 ] - [ -0.0062519900000000, 0.0033167300000000, -0.0008357700000000 ] - [ 0.0014495400000000, 0.0002607600000000, 0.0000835800000000 ] - [ 0.0014917300000000, -0.0002804600000000, 0.0000991800000000 ] - [ -0.0235101900000000, 0.0238414100000000, 0.0202363900000000 ] - [ -0.0172286900000000, -0.0286536300000000, -0.0026410900000000 ] - [ 0.0010764000000000, 0.0001495200000000, 0.0008630000000000 ] - [ 0.0010418100000000, -0.0001622900000000, 0.0008876000000000 ] - [ -0.0029505800000000, 0.0002796800000000, -0.0088238000000000 ] - [ 0.0025271800000000, -0.0004571900000000, 0.0070657200000000 ] - [ 0.0020603900000000, -0.0004841100000000, 0.0002759200000000 ] - [ 0.0019056500000000, 0.0005706000000000, 0.0007612200000000 ] - [ -0.0004580600000000, 0.0004086600000000, -0.0022026700000000 ] - [ 0.0015918600000000, 0.0004410000000000, 0.0010095500000000 ] - [ 0.0012190500000000, -0.0000983500000000, 0.0034753400000000 ] - [ 0.0021504500000000, -0.0002337500000000, 0.0000821300000000 ] - [ 0.0023754700000000, -0.0002647200000000, 0.0015715400000000 ] - [ -0.0001262100000000, 0.0013136600000000, 0.0021178400000000 ] - [ 0.0012651700000000, 0.0000320700000000, 0.0006643400000000 ] - [ 0.0013452400000000, -0.0001611500000000, 0.0009155800000000 ] - [ 0.0023707200000000, 0.0018757800000000, -0.0017240300000000 ] - [ -0.0401660800000000, 0.0003797600000000, -0.0096809700000000 ] - [ 0.0023310700000000, -0.0003289300000000, 0.0013067100000000 ] - [ 0.0023315900000000, 0.0003289800000000, 0.0013090400000000 ] - [ -0.0055495600000000, 0.0007922800000000, -0.0046572000000000 ] - [ 0.0020751300000000, -0.0003877100000000, 0.0000179900000000 ] - [ 0.0007834000000000, 0.0067018200000000, 0.0048587300000000 ] - [ -0.0003778900000000, 0.0007686700000000, -0.0021209900000000 ] - [ 0.0020897500000000, 0.0003860000000000, 0.0000023200000000 ] - [ 0.0015858400000000, 0.0005053900000000, 0.0011027700000000 ] - [ 0.0009573300000000, -0.0014201700000000, -0.0044014400000000 ] - [ -0.0003059500000000, -0.0020305200000000, 0.0089872600000000 ] - [ 0.0015828600000000, -0.0005026600000000, 0.0011232500000000 ] - [ 0.0017002400000000, 0.0004405700000000, 0.0008800000000000 ] - [ 0.0031878600000000, -0.0002038900000000, 0.0002566200000000 ] - [ 0.0010813100000000, 0.0005442500000000, 0.0007929800000000 ] - [ 0.0017701200000000, -0.0004569300000000, 0.0008801100000000 ] - [ 0.0020750300000000, 0.0005220600000000, 0.0017600400000000 ] - [ 0.0018747300000000, -0.0000816600000000, 0.0013698200000000 ] - [ 0.0020413900000000, 0.0000055200000000, 0.0011886400000000 ] - [ 0.0018155700000000, -0.0002401400000000, 0.0008673800000000 ] - [ 0.0013815400000000, -0.0005984400000000, 0.0007529500000000 ] - [ 0.0016427800000000, 0.0000509500000000, 0.0009545300000000 ] - [ 0.0009899800000000, -0.0000293400000000, 0.0006809300000000 ] - [ 0.0014250700000000, 0.0006189200000000, 0.0006890100000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0034629900000000, 0.0094081400000000, 0.0070791800000000 ] - [ -0.0002264600000000, -0.0000319300000000, 0.0001485600000000 ] - [ -0.0001955600000000, 0.0000155100000000, 0.0001666800000000 ] - [ -0.0042933000000000, -0.0020456800000000, 0.0029204500000000 ] - [ -0.0062588800000000, -0.1182470200000000, -0.0345347300000000 ] - [ 0.0002796600000000, 0.0000641300000000, -0.0000093100000000 ] - [ 0.0002780500000000, -0.0000652200000000, -0.0000043000000000 ] - [ 0.0003790100000000, -0.0012785200000000, -0.0014127200000000 ] - [ -0.0003377300000000, 0.0005560500000000, 0.0007957200000000 ] - [ 0.0000565700000000, 0.0002152100000000, 0.0002174700000000 ] - [ 0.0001754500000000, -0.0003068900000000, 0.0001050000000000 ] - [ -0.0010587300000000, -0.0005926500000000, -0.0008083700000000 ] - [ 0.0003056700000000, -0.0000242500000000, -0.0001299400000000 ] - [ -0.0004083400000000, 0.0000541300000000, -0.0000383100000000 ] - [ -0.0001269600000000, 0.0000573500000000, 0.0001860600000000 ] - [ 0.0003072900000000, 0.0000192500000000, -0.0001295200000000 ] - [ -0.0001757700000000, 0.0000645500000000, 0.0000272200000000 ] - [ 0.0016120000000000, -0.0032031100000000, 0.0002223800000000 ] - [ -0.0015896100000000, -0.0000056600000000, -0.0012625900000000 ] - [ -0.0001746200000000, -0.0000691200000000, 0.0000283900000000 ] - [ 0.0000272100000000, 0.0002440500000000, -0.0001063200000000 ] - [ 0.0000662500000000, 0.0002456800000000, 0.0001637200000000 ] - [ 0.0000831400000000, -0.0002471600000000, 0.0001304500000000 ] - [ 0.0000142700000000, -0.0002542700000000, -0.0001200500000000 ] - [ 0.0002052700000000, 0.0002036100000000, 0.0002833200000000 ] - [ -0.0012616900000000, 0.0045666900000000, -0.0044932900000000 ] - [ 0.0027916600000000, 0.0439923600000000, -0.0155871400000000 ] - [ 0.0002073000000000, -0.0002117100000000, 0.0002799000000000 ] - [ 0.0002085400000000, -0.0022199900000000, -0.0001111000000000 ] - [ -0.0000158900000000, 0.0001872700000000, -0.0000812000000000 ] - [ -0.0000152900000000, -0.0001178700000000, -0.0000705100000000 ] - [ 0.0013733000000000, 0.0001139800000000, -0.0019221000000000 ] - [ 0.0040944600000000, 0.0015484700000000, 0.0022446400000000 ] - [ -0.0001596700000000, 0.0001819500000000, -0.0002239000000000 ] - [ -0.0001600400000000, -0.0001846700000000, -0.0002253300000000 ] - [ 0.0000228600000000, 0.0007097700000000, 0.0003705400000000 ] - [ 0.0000490700000000, 0.0001528400000000, 0.0000844400000000 ] - [ 0.0000500300000000, 0.0001943400000000, -0.0000179800000000 ] - [ -0.0000513200000000, -0.0001915700000000, -0.0000162600000000 ] - [ 0.0000523800000000, -0.0001554200000000, 0.0000775700000000 ] - [ -0.0002097300000000, 0.0001171100000000, -0.0000338600000000 ] - [ -0.0019622100000000, 0.0007332200000000, 0.0041973800000000 ] - [ -0.0007105200000000, -0.0055905400000000, 0.0063817800000000 ] - [ -0.0002115300000000, -0.0001198700000000, -0.0000336100000000 ] - [ 0.0009242800000000, -0.0022532200000000, -0.0010398500000000 ] - [ -0.0003353300000000, -0.0000625400000000, 0.0000374200000000 ] - [ -0.0003406500000000, 0.0000646100000000, 0.0000399600000000 ] - [ -0.0235067900000000, 0.0172230100000000, 0.0289744000000000 ] - [ 0.0238378400000000, 0.0542945900000000, 0.0056558100000000 ] - [ -0.0002861900000000, 0.0003353500000000, -0.0001318700000000 ] - [ -0.0002859800000000, -0.0003367800000000, -0.0001411900000000 ] - [ 0.0011970000000000, -0.0002490600000000, 0.0007087200000000 ] - [ -0.0001811100000000, 0.0003003500000000, 0.0009111800000000 ] - [ 0.0000721000000000, -0.0000217600000000, -0.0001880400000000 ] - [ 0.0000929800000000, 0.0000273600000000, -0.0001934600000000 ] - [ 0.0014517900000000, -0.0014950000000000, -0.0001923200000000 ] - [ 0.0000632100000000, 0.0001222200000000, -0.0001217400000000 ] - [ 0.0000632800000000, 0.0006143000000000, -0.0000934000000000 ] - [ -0.0006129200000000, -0.0004142700000000, 0.0007748500000000 ] - [ 0.0000828300000000, -0.0001251600000000, 0.0000835900000000 ] - [ -0.0007033800000000, 0.0005607200000000, -0.0016243700000000 ] - [ -0.0000638800000000, -0.0002764300000000, 0.0000285300000000 ] - [ -0.0001071100000000, 0.0002275700000000, 0.0000225400000000 ] - [ 0.0001213400000000, 0.0016736600000000, 0.0008446900000000 ] - [ 0.0023378500000000, 0.0021387800000000, 0.0009332000000000 ] - [ 0.0001306700000000, 0.0001336900000000, -0.0000138700000000 ] - [ 0.0001308500000000, -0.0001370500000000, -0.0000138800000000 ] - [ 0.0001180200000000, -0.0000348100000000, 0.0008155500000000 ] - [ 0.0002735700000000, -0.0000527300000000, -0.0000401600000000 ] - [ -0.0006426000000000, -0.0003178500000000, 0.0003641100000000 ] - [ -0.0006062200000000, -0.0004674900000000, 0.0001597200000000 ] - [ 0.0002734500000000, 0.0000496500000000, -0.0000396700000000 ] - [ 0.0002392100000000, 0.0003294000000000, 0.0001001600000000 ] - [ 0.0001681000000000, 0.0002448100000000, -0.0002408900000000 ] - [ -0.0002717700000000, -0.0001681700000000, -0.0010291400000000 ] - [ 0.0002395200000000, -0.0003321600000000, 0.0000995700000000 ] - [ -0.0001605400000000, -0.0000454300000000, 0.0001740900000000 ] - [ 0.0000873900000000, -0.0000850900000000, -0.0001952200000000 ] - [ 0.0001295500000000, -0.0000098300000000, -0.0001876100000000 ] - [ -0.0001650300000000, 0.0000424600000000, 0.0001776100000000 ] - [ -0.0000297900000000, 0.0001515100000000, -0.0000258500000000 ] - [ -0.0000504600000000, 0.0001655300000000, -0.0000367000000000 ] - [ -0.0000520000000000, -0.0001663900000000, -0.0000270000000000 ] - [ 0.0000025700000000, -0.0001644400000000, -0.0000093300000000 ] - [ 0.0000322900000000, -0.0002555300000000, -0.0000483000000000 ] - [ -0.0001207600000000, -0.0002631600000000, 0.0000395900000000 ] - [ -0.0000766400000000, 0.0003011000000000, -0.0000063900000000 ] - [ 0.0000309500000000, 0.0002511300000000, -0.0000434400000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0030258300000000, -0.0095169600000000, -0.0074481200000000 ] - [ -0.0002953300000000, -0.0000148800000000, 0.0001363900000000 ] - [ -0.0003260200000000, 0.0000251600000000, 0.0001187000000000 ] - [ 0.0048209000000000, 0.0020808000000000, -0.0032147400000000 ] - [ 0.0095848400000000, 0.1219712400000000, 0.0328466300000000 ] - [ 0.0001732800000000, 0.0000645000000000, -0.0000263600000000 ] - [ 0.0001743700000000, -0.0000671500000000, -0.0000311300000000 ] - [ -0.0008321000000000, 0.0011525000000000, 0.0014544800000000 ] - [ 0.0002840800000000, -0.0000694700000000, -0.0010507000000000 ] - [ -0.0000057500000000, 0.0002816700000000, 0.0000331800000000 ] - [ -0.0001267300000000, -0.0001908700000000, 0.0001447900000000 ] - [ 0.0010193800000000, 0.0000871300000000, 0.0005513700000000 ] - [ 0.0002125900000000, -0.0000249200000000, -0.0001548100000000 ] - [ -0.0001075600000000, -0.0001029000000000, 0.0003245100000000 ] - [ -0.0003947100000000, -0.0000180000000000, 0.0000973800000000 ] - [ 0.0002128500000000, 0.0000208900000000, -0.0001554100000000 ] - [ -0.0002791000000000, 0.0000610800000000, 0.0000083900000000 ] - [ -0.0012247000000000, 0.0033391300000000, -0.0002205200000000 ] - [ 0.0020594000000000, -0.0001139800000000, 0.0012340800000000 ] - [ -0.0002807400000000, -0.0000664200000000, 0.0000069500000000 ] - [ -0.0000790200000000, 0.0002474800000000, -0.0001449100000000 ] - [ -0.0000153200000000, 0.0002502500000000, 0.0000866500000000 ] - [ -0.0000339400000000, -0.0002514900000000, 0.0001211800000000 ] - [ -0.0000658000000000, -0.0002483300000000, -0.0001302700000000 ] - [ 0.0001603000000000, 0.0001835100000000, 0.0002222100000000 ] - [ 0.0009056100000000, -0.0042209000000000, 0.0040105600000000 ] - [ -0.0033950100000000, -0.0445796700000000, 0.0153396900000000 ] - [ 0.0001582500000000, -0.0001819200000000, 0.0002252000000000 ] - [ -0.0001519200000000, 0.0025716400000000, 0.0002360400000000 ] - [ -0.0000375900000000, 0.0001341000000000, -0.0000250400000000 ] - [ -0.0000368800000000, -0.0002108900000000, -0.0000330800000000 ] - [ -0.0013249500000000, -0.0004418300000000, 0.0020326000000000 ] - [ -0.0037446000000000, -0.0012109000000000, -0.0017619300000000 ] - [ -0.0002068200000000, 0.0002056700000000, -0.0002811300000000 ] - [ -0.0002069500000000, -0.0002095500000000, -0.0002804200000000 ] - [ 0.0003504000000000, -0.0011151700000000, 0.0001365100000000 ] - [ 0.0000031900000000, 0.0001703100000000, 0.0000207600000000 ] - [ -0.0001045800000000, 0.0001296000000000, -0.0000895800000000 ] - [ -0.0000010700000000, -0.0001360500000000, -0.0000888300000000 ] - [ -0.0000004400000000, -0.0001742400000000, 0.0000282200000000 ] - [ -0.0001290700000000, 0.0001383900000000, 0.0000195200000000 ] - [ 0.0021520500000000, -0.0004272200000000, -0.0037071000000000 ] - [ 0.0010641200000000, 0.0053302000000000, -0.0064035000000000 ] - [ -0.0001270200000000, -0.0001422400000000, 0.0000196900000000 ] - [ -0.0003184100000000, 0.0021630900000000, 0.0009714400000000 ] - [ -0.0002780100000000, -0.0000589000000000, 0.0000402000000000 ] - [ -0.0002728500000000, 0.0000496200000000, 0.0000375000000000 ] - [ 0.0230646300000000, -0.0162300200000000, -0.0278332700000000 ] - [ -0.0251565500000000, -0.0575831300000000, -0.0054287400000000 ] - [ -0.0002416800000000, 0.0003274000000000, -0.0001067800000000 ] - [ -0.0002417200000000, -0.0003321400000000, -0.0000975700000000 ] - [ -0.0006734400000000, -0.0004226400000000, -0.0004805600000000 ] - [ -0.0001176700000000, -0.0003723200000000, -0.0005673800000000 ] - [ 0.0001870900000000, -0.0000541700000000, -0.0001840700000000 ] - [ 0.0001660100000000, 0.0000414800000000, -0.0001798800000000 ] - [ -0.0017123200000000, 0.0015645400000000, 0.0005700100000000 ] - [ -0.0000339100000000, 0.0001964500000000, 0.0001337700000000 ] - [ -0.0000924300000000, -0.0003004500000000, 0.0000753500000000 ] - [ 0.0005869800000000, 0.0000919500000000, -0.0007853700000000 ] - [ -0.0000556400000000, -0.0002001400000000, -0.0000731700000000 ] - [ 0.0008261900000000, -0.0010949800000000, 0.0015732200000000 ] - [ -0.0000488500000000, -0.0002424600000000, 0.0000347400000000 ] - [ -0.0000055200000000, 0.0002847900000000, 0.0000410900000000 ] - [ -0.0000081800000000, -0.0011663700000000, -0.0009069700000000 ] - [ -0.0029963600000000, -0.0018886800000000, -0.0010931000000000 ] - [ 0.0002081000000000, 0.0001219400000000, 0.0000282400000000 ] - [ 0.0002085500000000, -0.0001251800000000, 0.0000292900000000 ] - [ -0.0004658900000000, -0.0002272500000000, -0.0008385200000000 ] - [ 0.0003405100000000, -0.0000687600000000, -0.0000371600000000 ] - [ 0.0000203700000000, 0.0002199300000000, -0.0002833100000000 ] - [ -0.0000044300000000, 0.0005886800000000, -0.0000853900000000 ] - [ 0.0003407400000000, 0.0000648900000000, -0.0000381600000000 ] - [ 0.0002881400000000, 0.0003342800000000, 0.0001392300000000 ] - [ -0.0007016200000000, 0.0004124100000000, 0.0000001000000000 ] - [ -0.0002525800000000, -0.0005023600000000, 0.0008040400000000 ] - [ 0.0002885600000000, -0.0003376700000000, 0.0001403800000000 ] - [ -0.0000989400000000, -0.0000304700000000, 0.0001986300000000 ] - [ 0.0001755000000000, 0.0000106200000000, -0.0001766000000000 ] - [ 0.0001286300000000, 0.0000794100000000, -0.0001851300000000 ] - [ -0.0000934300000000, 0.0000269300000000, 0.0001948300000000 ] - [ 0.0000585600000000, 0.0001669400000000, 0.0000372100000000 ] - [ 0.0000216900000000, 0.0001521500000000, 0.0000273200000000 ] - [ 0.0000238800000000, -0.0001585600000000, 0.0000169000000000 ] - [ 0.0000262600000000, -0.0001598400000000, 0.0000194200000000 ] - [ 0.0000804300000000, -0.0002639000000000, -0.0000142400000000 ] - [ 0.0000081300000000, -0.0002574100000000, 0.0000234500000000 ] - [ -0.0000358300000000, 0.0002097200000000, 0.0000706400000000 ] - [ 0.0000812800000000, 0.0002612900000000, -0.0000197300000000 ]- atom: 5 displacement: [ -0.0022837764250829, 0.0000000000000000, 0.0097357262307563 ] forces: - [ 0.0052954500000000, -0.0000080300000000, -0.0062693700000000 ] - [ -0.0004410300000000, 0.0000261800000000, 0.0000948700000000 ] - [ -0.0002528400000000, 0.0000601800000000, 0.0001415600000000 ] - [ -0.0078580100000000, -0.0008710400000000, 0.0111305400000000 ] - [ 0.0662748700000000, -0.0321869000000000, -0.1108248800000000 ] - [ 0.0001151700000000, 0.0000699000000000, -0.0000705200000000 ] - [ 0.0001478400000000, -0.0000632000000000, -0.0000055300000000 ] - [ -0.0038725400000000, 0.0014661600000000, 0.0114657000000000 ] - [ 0.0000212800000000, 0.0001447600000000, 0.0024934800000000 ] - [ 0.0003704500000000, 0.0004054100000000, 0.0008021800000000 ] - [ -0.0005512500000000, -0.0000874200000000, -0.0006734200000000 ] - [ -0.0011269100000000, -0.0003167700000000, -0.0041282700000000 ] - [ 0.0001626100000000, -0.0000349500000000, -0.0001631700000000 ] - [ 0.0001875300000000, 0.0005218200000000, -0.0024066700000000 ] - [ -0.0010883300000000, 0.0005768700000000, 0.0025826700000000 ] - [ 0.0001864200000000, 0.0000130400000000, -0.0001687300000000 ] - [ -0.0003329500000000, 0.0000625100000000, -0.0000083900000000 ] - [ -0.0192929500000000, 0.0001755100000000, -0.0051421100000000 ] - [ 0.0046933600000000, -0.0008647500000000, 0.0050115000000000 ] - [ -0.0003123900000000, -0.0000647000000000, 0.0000060100000000 ] - [ -0.0000166600000000, 0.0002205700000000, -0.0000462000000000 ] - [ 0.0002050600000000, 0.0003169000000000, 0.0004312500000000 ] - [ -0.0003671300000000, -0.0001728900000000, -0.0002783200000000 ] - [ -0.0002118100000000, -0.0002801100000000, -0.0002582700000000 ] - [ 0.0001197500000000, 0.0001604400000000, 0.0002335000000000 ] - [ 0.0080900800000000, -0.0086294000000000, 0.0274932000000000 ] - [ 0.0005745700000000, 0.0106823500000000, -0.0040665200000000 ] - [ 0.0001602800000000, -0.0001848000000000, 0.0001667300000000 ] - [ 0.0021605200000000, 0.0002656700000000, 0.0029264600000000 ] - [ -0.0002191500000000, 0.0001294000000000, 0.0001547000000000 ] - [ 0.0001188800000000, -0.0001621000000000, -0.0002922900000000 ] - [ -0.0015630200000000, -0.0019084200000000, -0.0001869400000000 ] - [ 0.0054732400000000, 0.0009155300000000, 0.0035367500000000 ] - [ -0.0002280200000000, 0.0002201700000000, -0.0003034600000000 ] - [ -0.0002243900000000, -0.0002160800000000, -0.0003112000000000 ] - [ -0.0003677100000000, -0.0017941800000000, 0.0020318800000000 ] - [ -0.0000312500000000, 0.0001836900000000, 0.0000670900000000 ] - [ 0.0002732800000000, 0.0002616200000000, -0.0003156700000000 ] - [ -0.0003693300000000, -0.0000063700000000, 0.0002278300000000 ] - [ -0.0000059400000000, -0.0001694200000000, -0.0000606600000000 ] - [ -0.0000755800000000, 0.0001450400000000, 0.0000290300000000 ] - [ -0.0188542800000000, -0.0004496100000000, 0.0479410800000000 ] - [ -0.0011807300000000, -0.0003385900000000, -0.0084745600000000 ] - [ -0.0001141000000000, -0.0001437100000000, 0.0000434200000000 ] - [ -0.0033647200000000, 0.0066230600000000, -0.0054783300000000 ] - [ -0.0002134500000000, -0.0000512500000000, 0.0000002400000000 ] - [ -0.0002793300000000, 0.0000451600000000, 0.0000793900000000 ] - [ -0.0285041700000000, 0.0324912700000000, 0.0350558900000000 ] - [ -0.0013207800000000, -0.0080568500000000, 0.0123209600000000 ] - [ -0.0002209000000000, 0.0003327600000000, -0.0000499900000000 ] - [ -0.0002193800000000, -0.0003221500000000, -0.0001217800000000 ] - [ -0.0017319400000000, -0.0023988900000000, -0.0156713000000000 ] - [ -0.0044023200000000, 0.0011591400000000, 0.0021455100000000 ] - [ 0.0004214600000000, -0.0000696600000000, -0.0002857300000000 ] - [ -0.0000023300000000, 0.0000353500000000, -0.0000642500000000 ] - [ 0.0022060000000000, -0.0003718600000000, -0.0028715800000000 ] - [ 0.0002288500000000, 0.0000653900000000, -0.0005015400000000 ] - [ -0.0006437100000000, 0.0006975500000000, -0.0018964200000000 ] - [ 0.0010970700000000, 0.0004036900000000, 0.0014546000000000 ] - [ -0.0002002000000000, -0.0003477400000000, 0.0006237800000000 ] - [ -0.0014154100000000, -0.0001657800000000, -0.0005717600000000 ] - [ 0.0000700000000000, -0.0002174100000000, -0.0001608500000000 ] - [ -0.0001025600000000, 0.0002827900000000, 0.0002717800000000 ] - [ 0.0025630100000000, 0.0018692400000000, -0.0002134200000000 ] - [ -0.0035629700000000, 0.0000691000000000, 0.0067328700000000 ] - [ 0.0002450000000000, 0.0001124100000000, 0.0000539000000000 ] - [ 0.0002421000000000, -0.0001143800000000, 0.0000486400000000 ] - [ 0.0007958800000000, -0.0000570200000000, -0.0044839800000000 ] - [ 0.0003683800000000, -0.0000698400000000, -0.0000423900000000 ] - [ -0.0021457400000000, -0.0005483100000000, 0.0002616400000000 ] - [ 0.0028328600000000, 0.0014769400000000, -0.0012290000000000 ] - [ 0.0003674500000000, 0.0000702500000000, -0.0000331900000000 ] - [ 0.0003111300000000, 0.0003398600000000, 0.0001561800000000 ] - [ 0.0015823000000000, -0.0003521700000000, 0.0008765400000000 ] - [ -0.0014950800000000, -0.0002315200000000, -0.0014637400000000 ] - [ 0.0003072500000000, -0.0003390200000000, 0.0001493300000000 ] - [ -0.0000252600000000, -0.0000199500000000, 0.0001723900000000 ] - [ -0.0002981100000000, -0.0001670100000000, 0.0006670800000000 ] - [ 0.0004615900000000, 0.0000932600000000, -0.0009754600000000 ] - [ -0.0001038400000000, 0.0000195300000000, 0.0002427800000000 ] - [ -0.0001406200000000, 0.0001430300000000, 0.0000158800000000 ] - [ 0.0000564100000000, 0.0001645300000000, -0.0000430200000000 ] - [ 0.0000399000000000, -0.0001364700000000, 0.0001226200000000 ] - [ 0.0003391400000000, -0.0001898700000000, 0.0000620500000000 ] - [ 0.0001060000000000, -0.0002736700000000, -0.0000480600000000 ] - [ -0.0002945300000000, -0.0003876000000000, 0.0002892500000000 ] - [ 0.0002748000000000, 0.0000606000000000, -0.0001889600000000 ] - [ 0.0000984100000000, 0.0002632300000000, 0.0000352000000000 ]- atom: 5 displacement: [ 0.0022837764250829, 0.0000000000000000, -0.0097357262307563 ] forces: - [ -0.0047950000000000, -0.0000325700000000, 0.0060489100000000 ] - [ -0.0000789800000000, -0.0000692600000000, 0.0001877800000000 ] - [ -0.0002670200000000, -0.0000160100000000, 0.0001416900000000 ] - [ 0.0083111800000000, 0.0009449600000000, -0.0113984300000000 ] - [ -0.0673341900000000, 0.0298241000000000, 0.1141054500000000 ] - [ 0.0003382900000000, 0.0000648100000000, 0.0000342000000000 ] - [ 0.0003048500000000, -0.0000679200000000, -0.0000303800000000 ] - [ 0.0034213700000000, -0.0016028200000000, -0.0114220900000000 ] - [ -0.0000774300000000, 0.0003505100000000, -0.0027460200000000 ] - [ -0.0003195300000000, 0.0000948200000000, -0.0005528400000000 ] - [ 0.0006032800000000, -0.0004080000000000, 0.0009235000000000 ] - [ 0.0010914700000000, -0.0001820800000000, 0.0038703300000000 ] - [ 0.0003564900000000, -0.0000103900000000, -0.0001214100000000 ] - [ -0.0007167200000000, -0.0005664100000000, 0.0027010800000000 ] - [ 0.0005749600000000, -0.0005345200000000, -0.0023077200000000 ] - [ 0.0003343500000000, 0.0000307200000000, -0.0001160500000000 ] - [ -0.0001199300000000, 0.0000693900000000, 0.0000423700000000 ] - [ 0.0198655900000000, -0.0000388300000000, 0.0051766000000000 ] - [ -0.0041894300000000, 0.0007306400000000, -0.0050554800000000 ] - [ -0.0001410700000000, -0.0000695100000000, 0.0000277700000000 ] - [ -0.0000342100000000, 0.0002749800000000, -0.0002068500000000 ] - [ -0.0001539900000000, 0.0001828500000000, -0.0001851500000000 ] - [ 0.0004187300000000, -0.0003223100000000, 0.0005318300000000 ] - [ 0.0001620200000000, -0.0002188700000000, 0.0000074400000000 ] - [ 0.0002466400000000, 0.0002307300000000, 0.0002721400000000 ] - [ -0.0083307500000000, 0.0089936200000000, -0.0281462500000000 ] - [ -0.0009912500000000, -0.0111106000000000, 0.0033970100000000 ] - [ 0.0002060500000000, -0.0002056700000000, 0.0003384600000000 ] - [ -0.0021206600000000, 0.0000738500000000, -0.0028121400000000 ] - [ 0.0001676700000000, 0.0001957000000000, -0.0002625000000000 ] - [ -0.0001695700000000, -0.0001620400000000, 0.0001880100000000 ] - [ 0.0016200800000000, 0.0015750800000000, 0.0002789600000000 ] - [ -0.0050919800000000, -0.0005439600000000, -0.0031279200000000 ] - [ -0.0001374900000000, 0.0001714500000000, -0.0002044000000000 ] - [ -0.0001413400000000, -0.0001750300000000, -0.0001965600000000 ] - [ 0.0007410800000000, 0.0014024400000000, -0.0015110400000000 ] - [ 0.0000838600000000, 0.0001427100000000, 0.0000361300000000 ] - [ -0.0003281300000000, 0.0000629900000000, 0.0002072600000000 ] - [ 0.0003200600000000, -0.0003184600000000, -0.0003323100000000 ] - [ 0.0000581200000000, -0.0001558300000000, 0.0001652900000000 ] - [ -0.0002632200000000, 0.0001091400000000, -0.0000475200000000 ] - [ 0.0208104400000000, 0.0011011000000000, -0.0519208300000000 ] - [ 0.0015450600000000, 0.0001615800000000, 0.0085363600000000 ] - [ -0.0002241300000000, -0.0001097200000000, -0.0000621700000000 ] - [ 0.0039955300000000, -0.0067536100000000, 0.0054134600000000 ] - [ -0.0003976800000000, -0.0000619900000000, 0.0000778500000000 ] - [ -0.0003317400000000, 0.0000688000000000, -0.0000015400000000 ] - [ 0.0278620300000000, -0.0306899500000000, -0.0341143900000000 ] - [ 0.0020403800000000, 0.0091210400000000, -0.0120486900000000 ] - [ -0.0003056500000000, 0.0003343800000000, -0.0001861400000000 ] - [ -0.0003068600000000, -0.0003437000000000, -0.0001143200000000 ] - [ 0.0022422300000000, 0.0017218500000000, 0.0158842600000000 ] - [ 0.0041351600000000, -0.0012343300000000, -0.0018073400000000 ] - [ -0.0001631600000000, -0.0000026200000000, -0.0000915200000000 ] - [ 0.0002615300000000, 0.0000375800000000, -0.0003144400000000 ] - [ -0.0024650200000000, 0.0004503500000000, 0.0032588600000000 ] - [ -0.0001987600000000, 0.0002578600000000, 0.0005150500000000 ] - [ 0.0006171000000000, -0.0003758700000000, 0.0018747600000000 ] - [ -0.0011306500000000, -0.0007231500000000, -0.0014629500000000 ] - [ 0.0002298400000000, 0.0000261300000000, -0.0006118800000000 ] - [ 0.0015337100000000, -0.0003557700000000, 0.0005000100000000 ] - [ -0.0001805500000000, -0.0003007300000000, 0.0002238700000000 ] - [ -0.0000079300000000, 0.0002350700000000, -0.0002090300000000 ] - [ -0.0024452300000000, -0.0013461600000000, 0.0001564200000000 ] - [ 0.0030687300000000, 0.0001479000000000, -0.0067836500000000 ] - [ 0.0000952300000000, 0.0001418300000000, -0.0000376500000000 ] - [ 0.0000992800000000, -0.0001391500000000, -0.0000314300000000 ] - [ -0.0011520000000000, -0.0001931200000000, 0.0044563700000000 ] - [ 0.0002450800000000, -0.0000443900000000, -0.0000374600000000 ] - [ 0.0015382600000000, 0.0004619700000000, -0.0001602900000000 ] - [ -0.0034572700000000, -0.0013651400000000, 0.0013070700000000 ] - [ 0.0002460100000000, 0.0000442500000000, -0.0000472200000000 ] - [ 0.0002168600000000, 0.0003269100000000, 0.0000781000000000 ] - [ -0.0021153900000000, 0.0010202300000000, -0.0011333300000000 ] - [ 0.0009557200000000, -0.0004438900000000, 0.0012750000000000 ] - [ 0.0002207300000000, -0.0003271500000000, 0.0000855800000000 ] - [ -0.0002328500000000, -0.0000528100000000, 0.0002038100000000 ] - [ 0.0005625500000000, 0.0000960600000000, -0.0010491300000000 ] - [ -0.0002054900000000, -0.0000202300000000, 0.0005986100000000 ] - [ -0.0001529300000000, 0.0000539900000000, 0.0001324800000000 ] - [ 0.0001708200000000, 0.0001799200000000, -0.0000022700000000 ] - [ -0.0000846500000000, 0.0001571900000000, 0.0000306200000000 ] - [ -0.0000673700000000, -0.0001852300000000, -0.0001371900000000 ] - [ -0.0003103000000000, -0.0001308500000000, -0.0000518000000000 ] - [ 0.0000060200000000, -0.0002438800000000, -0.0000163300000000 ] - [ 0.0001865200000000, -0.0001293100000000, -0.0002262800000000 ] - [ -0.0003867800000000, 0.0004576500000000, 0.0002522600000000 ] - [ 0.0000133000000000, 0.0002546800000000, -0.0001006300000000 ]- atom: 9 displacement: [ 0.0099999865340544, 0.0000000000000000, -0.0000164109332381 ] forces: - [ -0.0046910500000000, -0.0001329100000000, 0.0054714900000000 ] - [ 0.0017533800000000, 0.0000908500000000, 0.0026233400000000 ] - [ 0.0030470200000000, -0.0001390500000000, -0.0015813300000000 ] - [ 0.0035687800000000, -0.0071841400000000, -0.0046363100000000 ] - [ 0.0000892500000000, -0.0002489600000000, 0.0001428000000000 ] - [ 0.0025032700000000, 0.0000345900000000, 0.0008696100000000 ] - [ 0.0029885200000000, 0.0000853700000000, 0.0000366700000000 ] - [ 0.0063017800000000, 0.0009818900000000, 0.0004027500000000 ] - [ -0.0871211300000000, 0.0055428500000000, -0.0057836600000000 ] - [ 0.0006716300000000, -0.0051319200000000, -0.0022237200000000 ] - [ -0.0078343200000000, -0.0004303200000000, -0.0022680400000000 ] - [ -0.0064753000000000, -0.0004996500000000, -0.0050790800000000 ] - [ 0.0025058000000000, 0.0000135600000000, 0.0005160600000000 ] - [ 0.0019471400000000, -0.0000674600000000, 0.0008356500000000 ] - [ 0.0020504800000000, 0.0000361300000000, 0.0006985500000000 ] - [ 0.0025409200000000, -0.0000005300000000, 0.0004466300000000 ] - [ 0.0023711200000000, 0.0001169700000000, 0.0006356700000000 ] - [ 0.0026275800000000, 0.0000252800000000, 0.0007309100000000 ] - [ 0.0028202800000000, -0.0000066600000000, 0.0001843100000000 ] - [ 0.0022304700000000, -0.0001060800000000, 0.0004019700000000 ] - [ 0.0022586000000000, 0.0002361100000000, 0.0005024100000000 ] - [ 0.0023116500000000, 0.0002607300000000, 0.0007396700000000 ] - [ 0.0023201700000000, -0.0002627700000000, 0.0007938300000000 ] - [ 0.0022726200000000, -0.0002343500000000, 0.0005296800000000 ] - [ 0.0017621800000000, 0.0010606900000000, 0.0023002800000000 ] - [ 0.0009518300000000, -0.0045717200000000, 0.0030474600000000 ] - [ 0.0010556500000000, 0.0002216700000000, -0.0018603300000000 ] - [ 0.0009181800000000, -0.0004783900000000, 0.0013900100000000 ] - [ -0.0053947900000000, 0.0049552800000000, -0.0091087300000000 ] - [ 0.0056155400000000, 0.0075138400000000, 0.0177825100000000 ] - [ -0.0021092800000000, 0.0029030100000000, -0.0062438300000000 ] - [ -0.0100595200000000, 0.0085406400000000, -0.0203293000000000 ] - [ 0.0011931200000000, 0.0007284500000000, 0.0013558800000000 ] - [ 0.0009324800000000, -0.0004186000000000, 0.0011280900000000 ] - [ 0.0010065900000000, 0.0003968500000000, 0.0012466600000000 ] - [ 0.0015665900000000, -0.0008914800000000, 0.0020666300000000 ] - [ 0.0012355700000000, -0.0002175600000000, 0.0014298600000000 ] - [ 0.0011691000000000, 0.0005419600000000, 0.0013118700000000 ] - [ 0.0012062200000000, -0.0005500400000000, 0.0013397400000000 ] - [ 0.0012440500000000, 0.0002212800000000, 0.0014319300000000 ] - [ -0.0021828800000000, -0.0004246900000000, -0.0015870100000000 ] - [ -0.0010745000000000, 0.0019293400000000, -0.0029995100000000 ] - [ -0.0022046800000000, -0.0001157100000000, 0.0008089100000000 ] - [ -0.0019753500000000, 0.0001383000000000, -0.0008626200000000 ] - [ -0.0021800100000000, 0.0023454200000000, -0.0037871100000000 ] - [ -0.0024703800000000, -0.0004101500000000, -0.0001759300000000 ] - [ -0.0013125500000000, 0.0002770200000000, 0.0000239700000000 ] - [ -0.0011710300000000, 0.0007954300000000, 0.0018282000000000 ] - [ 0.0010181200000000, -0.0002262400000000, 0.0009869100000000 ] - [ -0.0010752900000000, 0.0003389800000000, -0.0013369000000000 ] - [ -0.0020397500000000, -0.0006319900000000, -0.0007882300000000 ] - [ -0.0008298700000000, 0.0001196700000000, -0.0008680300000000 ] - [ 0.0035694300000000, 0.0007800100000000, 0.0039959200000000 ] - [ -0.0000148700000000, 0.0008734500000000, -0.0097589400000000 ] - [ -0.0006984000000000, 0.0012808900000000, 0.0039348400000000 ] - [ 0.0324405800000000, -0.0048944400000000, -0.0194695200000000 ] - [ 0.0355721400000000, -0.0140194800000000, 0.0197002400000000 ] - [ 0.0127070900000000, 0.0069404000000000, 0.0052175600000000 ] - [ 0.0092810000000000, 0.0010172600000000, 0.0112258600000000 ] - [ 0.0056420100000000, -0.0012483200000000, 0.0046341100000000 ] - [ 0.0075655200000000, 0.0003489700000000, 0.0094693400000000 ] - [ -0.0007102100000000, -0.0042613000000000, -0.0041610100000000 ] - [ -0.0002413700000000, -0.0009575100000000, 0.0037917900000000 ] - [ 0.0048515100000000, -0.0031493000000000, 0.0052014800000000 ] - [ -0.0017277700000000, -0.0001943300000000, -0.0010679900000000 ] - [ -0.0016778800000000, 0.0005412500000000, -0.0012119500000000 ] - [ -0.0018939600000000, -0.0005477400000000, -0.0011273000000000 ] - [ -0.0026364600000000, 0.0003017900000000, -0.0012252500000000 ] - [ -0.0012561000000000, 0.0002406000000000, -0.0000792200000000 ] - [ -0.0018559300000000, -0.0002758100000000, 0.0000854600000000 ] - [ -0.0019435100000000, 0.0004769100000000, -0.0001072000000000 ] - [ -0.0013337200000000, -0.0002392200000000, -0.0000934900000000 ] - [ -0.0009388400000000, 0.0001799800000000, -0.0008227000000000 ] - [ -0.0014599900000000, 0.0004345100000000, -0.0012117200000000 ] - [ -0.0014549900000000, -0.0005411500000000, -0.0008351500000000 ] - [ -0.0009198600000000, -0.0001716200000000, -0.0007338400000000 ] - [ -0.0018091400000000, -0.0004793700000000, -0.0004502400000000 ] - [ -0.0015233700000000, 0.0004084800000000, -0.0008306500000000 ] - [ -0.0015921600000000, -0.0003985300000000, -0.0007886700000000 ] - [ -0.0018230000000000, 0.0004772600000000, -0.0004272400000000 ] - [ -0.0017547600000000, -0.0000227500000000, -0.0011435400000000 ] - [ -0.0017883600000000, 0.0003448000000000, -0.0011593900000000 ] - [ -0.0017906500000000, -0.0003501300000000, -0.0011727300000000 ] - [ -0.0017682800000000, 0.0000318300000000, -0.0011720100000000 ] - [ -0.0011565400000000, 0.0000584900000000, -0.0007134100000000 ] - [ -0.0012590300000000, -0.0005715700000000, -0.0006497000000000 ] - [ -0.0012879700000000, 0.0005792500000000, -0.0006515700000000 ] - [ -0.0011661600000000, -0.0000643700000000, -0.0007134300000000 ]- atom: 9 displacement: [ -0.0099999865340544, 0.0000000000000000, 0.0000164109332381 ] forces: - [ 0.0051155200000000, 0.0001040000000000, -0.0057334900000000 ] - [ -0.0022666900000000, -0.0001388800000000, -0.0023350300000000 ] - [ -0.0035880800000000, 0.0001903200000000, 0.0018664100000000 ] - [ -0.0030545000000000, 0.0071871800000000, 0.0042936100000000 ] - [ -0.0005613200000000, 0.0003780700000000, -0.0001031900000000 ] - [ -0.0020471900000000, 0.0000980300000000, -0.0009030300000000 ] - [ -0.0025344200000000, -0.0002185900000000, -0.0000742900000000 ] - [ -0.0066986600000000, -0.0010968400000000, -0.0003818700000000 ] - [ 0.0876058700000000, -0.0057194800000000, 0.0091301500000000 ] - [ -0.0005666200000000, 0.0056549100000000, 0.0024637300000000 ] - [ 0.0078964000000000, -0.0000602300000000, 0.0025373300000000 ] - [ 0.0064364700000000, 0.0000007400000000, 0.0048230900000000 ] - [ -0.0019822000000000, -0.0000582300000000, -0.0008000700000000 ] - [ -0.0024670600000000, 0.0000234100000000, -0.0005500800000000 ] - [ -0.0025681500000000, 0.0000070400000000, -0.0004162100000000 ] - [ -0.0020170800000000, 0.0000433900000000, -0.0007305000000000 ] - [ -0.0028207900000000, 0.0000133600000000, -0.0006005400000000 ] - [ -0.0021712200000000, 0.0001080900000000, -0.0007613700000000 ] - [ -0.0023666100000000, -0.0001247900000000, -0.0002253200000000 ] - [ -0.0026814700000000, -0.0000286200000000, -0.0003673100000000 ] - [ -0.0023068000000000, 0.0002582800000000, -0.0007536000000000 ] - [ -0.0022586700000000, 0.0002380200000000, -0.0004894700000000 ] - [ -0.0022670200000000, -0.0002331000000000, -0.0005427300000000 ] - [ -0.0023205800000000, -0.0002656400000000, -0.0007800000000000 ] - [ -0.0013915600000000, -0.0006646700000000, -0.0017980500000000 ] - [ -0.0013072200000000, 0.0048949800000000, -0.0035377900000000 ] - [ -0.0014400100000000, -0.0006189800000000, 0.0013357400000000 ] - [ -0.0005518300000000, 0.0000876300000000, -0.0008816500000000 ] - [ 0.0054082800000000, -0.0046486700000000, 0.0091355400000000 ] - [ -0.0057163400000000, -0.0071348500000000, -0.0179258000000000 ] - [ 0.0020726900000000, -0.0032620400000000, 0.0061572700000000 ] - [ 0.0101163300000000, -0.0088935000000000, 0.0204685800000000 ] - [ -0.0008284100000000, -0.0003387200000000, -0.0008531200000000 ] - [ -0.0012966800000000, 0.0008083600000000, -0.0016322500000000 ] - [ -0.0013709600000000, -0.0007880700000000, -0.0017518100000000 ] - [ -0.0011965900000000, 0.0004985600000000, -0.0015554300000000 ] - [ -0.0011819200000000, 0.0005433400000000, -0.0013243900000000 ] - [ -0.0012201000000000, -0.0002163400000000, -0.0014163200000000 ] - [ -0.0012568500000000, 0.0002240700000000, -0.0014434300000000 ] - [ -0.0011903700000000, -0.0005475600000000, -0.0013251600000000 ] - [ 0.0018419500000000, 0.0006816100000000, 0.0015737600000000 ] - [ 0.0014137600000000, -0.0016518300000000, 0.0029871400000000 ] - [ 0.0025456400000000, -0.0001372200000000, -0.0007739900000000 ] - [ 0.0016362300000000, -0.0003963900000000, 0.0008474400000000 ] - [ 0.0027882000000000, -0.0024399900000000, 0.0036700700000000 ] - [ 0.0018487100000000, 0.0002883400000000, 0.0002557700000000 ] - [ 0.0006987100000000, -0.0001586100000000, 0.0000502500000000 ] - [ 0.0018019000000000, -0.0006766800000000, -0.0019040000000000 ] - [ -0.0004706700000000, 0.0008857100000000, -0.0007366400000000 ] - [ 0.0005445600000000, 0.0003244500000000, 0.0010905900000000 ] - [ 0.0015117600000000, -0.0000326900000000, 0.0005519600000000 ] - [ 0.0013614700000000, -0.0007778300000000, 0.0011172700000000 ] - [ -0.0037982600000000, -0.0008329100000000, -0.0035720200000000 ] - [ 0.0002833800000000, -0.0009480900000000, 0.0093652800000000 ] - [ 0.0009483300000000, -0.0012098600000000, -0.0043094000000000 ] - [ -0.0315200800000000, 0.0048751000000000, 0.0182527100000000 ] - [ -0.0372292300000000, 0.0151607000000000, -0.0212164200000000 ] - [ -0.0125861700000000, -0.0062983800000000, -0.0052365200000000 ] - [ -0.0093185400000000, -0.0013440500000000, -0.0112335000000000 ] - [ -0.0056321100000000, 0.0009392200000000, -0.0046432500000000 ] - [ -0.0076022400000000, -0.0012389200000000, -0.0098341100000000 ] - [ 0.0005880400000000, 0.0037584600000000, 0.0042251800000000 ] - [ 0.0001405200000000, 0.0014828400000000, -0.0037557000000000 ] - [ -0.0047323000000000, 0.0036730400000000, -0.0052570500000000 ] - [ 0.0013935800000000, 0.0004528500000000, 0.0010537800000000 ] - [ 0.0020140400000000, -0.0002828100000000, 0.0012218200000000 ] - [ 0.0022303200000000, 0.0002885300000000, 0.0011389500000000 ] - [ 0.0022884600000000, -0.0005603900000000, 0.0012119500000000 ] - [ 0.0018697200000000, -0.0003615900000000, -0.0000003100000000 ] - [ 0.0012414600000000, 0.0001551200000000, -0.0000065500000000 ] - [ 0.0013262700000000, -0.0003553400000000, 0.0001841900000000 ] - [ 0.0019469300000000, 0.0003591200000000, 0.0000139700000000 ] - [ 0.0014660700000000, 0.0004826600000000, 0.0010625900000000 ] - [ 0.0009299800000000, 0.0002274900000000, 0.0009655100000000 ] - [ 0.0009257900000000, -0.0001226900000000, 0.0005941100000000 ] - [ 0.0014471300000000, -0.0004922900000000, 0.0009738200000000 ] - [ 0.0015476800000000, 0.0004016500000000, 0.0008203700000000 ] - [ 0.0017809000000000, -0.0004846600000000, 0.0004573400000000 ] - [ 0.0018483300000000, 0.0004735300000000, 0.0004159700000000 ] - [ 0.0015625300000000, -0.0004007800000000, 0.0007970900000000 ] - [ 0.0017790300000000, 0.0003408500000000, 0.0011487300000000 ] - [ 0.0017606200000000, -0.0000266700000000, 0.0011514300000000 ] - [ 0.0017627400000000, 0.0000303400000000, 0.0011632000000000 ] - [ 0.0017928200000000, -0.0003506800000000, 0.0011770200000000 ] - [ 0.0012652800000000, -0.0005697600000000, 0.0006491400000000 ] - [ 0.0011478200000000, 0.0000596500000000, 0.0007106300000000 ] - [ 0.0011765900000000, -0.0000687400000000, 0.0007133800000000 ] - [ 0.0012747800000000, 0.0005746300000000, 0.0006488600000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0027061900000000, -0.0062101200000000, 0.0012526700000000 ] - [ -0.0002733000000000, 0.0008390400000000, 0.0001290900000000 ] - [ -0.0005860900000000, 0.0001982100000000, 0.0007257800000000 ] - [ -0.0041697700000000, 0.0022905100000000, 0.0030009200000000 ] - [ -0.0002123400000000, 0.0003757400000000, -0.0000828500000000 ] - [ 0.0001753800000000, 0.0000317800000000, -0.0001891200000000 ] - [ 0.0002689200000000, -0.0001227700000000, 0.0001564400000000 ] - [ 0.0003372200000000, -0.0004142600000000, 0.0002196800000000 ] - [ 0.0059885600000000, -0.1133667800000000, -0.0168428000000000 ] - [ 0.0053336400000000, 0.0153916700000000, 0.0044900400000000 ] - [ -0.0001582500000000, -0.0004076500000000, -0.0003625700000000 ] - [ 0.0002235500000000, 0.0000019100000000, -0.0006404400000000 ] - [ 0.0002517400000000, -0.0000256200000000, -0.0001581300000000 ] - [ -0.0002606300000000, -0.0000183100000000, 0.0001192800000000 ] - [ -0.0002858400000000, 0.0000243200000000, 0.0001568600000000 ] - [ 0.0002417700000000, 0.0000187500000000, -0.0001343800000000 ] - [ -0.0002749200000000, 0.0000617900000000, -0.0000210100000000 ] - [ 0.0002275200000000, 0.0000624700000000, -0.0000861700000000 ] - [ 0.0002377700000000, -0.0000632500000000, 0.0000615300000000 ] - [ -0.0002045800000000, -0.0000696000000000, 0.0000545700000000 ] - [ -0.0000368700000000, 0.0002464900000000, -0.0001255400000000 ] - [ 0.0000131600000000, 0.0002493800000000, 0.0001282200000000 ] - [ 0.0000096500000000, -0.0002478100000000, 0.0001149600000000 ] - [ -0.0000414200000000, -0.0002514300000000, -0.0001325400000000 ] - [ -0.0000892300000000, 0.0001937800000000, 0.0001228100000000 ] - [ -0.0012870000000000, 0.0014503800000000, -0.0007585400000000 ] - [ -0.0003324400000000, -0.0005726500000000, 0.0003900800000000 ] - [ 0.0002852400000000, -0.0002019600000000, 0.0001978700000000 ] - [ -0.0076697200000000, 0.0350110700000000, -0.0131642600000000 ] - [ -0.0001405600000000, -0.0074176800000000, -0.0049799500000000 ] - [ 0.0017044500000000, 0.0001258600000000, -0.0015908100000000 ] - [ 0.0029490300000000, -0.0013064300000000, -0.0024523200000000 ] - [ 0.0001965100000000, 0.0001948900000000, 0.0003109600000000 ] - [ -0.0001851500000000, 0.0002065100000000, -0.0002531000000000 ] - [ -0.0001963000000000, -0.0001913600000000, -0.0002701100000000 ] - [ 0.0001233700000000, -0.0001789700000000, 0.0001641100000000 ] - [ 0.0000204000000000, 0.0001641900000000, 0.0000445900000000 ] - [ -0.0000297400000000, 0.0001610300000000, -0.0000589400000000 ] - [ -0.0000385800000000, -0.0001598600000000, -0.0000645600000000 ] - [ 0.0000179100000000, -0.0001669600000000, 0.0000460300000000 ] - [ -0.0000847200000000, 0.0001683900000000, 0.0000768900000000 ] - [ 0.0000987200000000, -0.0002002200000000, 0.0003349600000000 ] - [ 0.0002601800000000, -0.0001427500000000, -0.0004164200000000 ] - [ -0.0002578500000000, -0.0001101600000000, -0.0000599100000000 ] - [ 0.0012179900000000, 0.0010759900000000, 0.0009058700000000 ] - [ -0.0001540100000000, -0.0002553100000000, -0.0000092700000000 ] - [ -0.0005074500000000, 0.0000059300000000, 0.0002283800000000 ] - [ 0.0000952600000000, 0.0003894100000000, 0.0001066500000000 ] - [ -0.0003474800000000, 0.0006364100000000, -0.0009425800000000 ] - [ -0.0003414100000000, 0.0003052500000000, -0.0001141900000000 ] - [ 0.0000172600000000, -0.0002445000000000, -0.0002009100000000 ] - [ 0.0006254500000000, -0.0015017400000000, 0.0003757300000000 ] - [ 0.0015255300000000, -0.0034231300000000, 0.0049445600000000 ] - [ 0.0006650800000000, 0.0001078600000000, 0.0024607500000000 ] - [ -0.0016314600000000, -0.0011206700000000, 0.0000961200000000 ] - [ -0.0048942500000000, 0.0038840500000000, 0.0024284200000000 ] - [ -0.0134465000000000, 0.0079953500000000, -0.0080970700000000 ] - [ 0.0082811700000000, 0.0489434000000000, -0.0071662900000000 ] - [ 0.0002453200000000, 0.0000738200000000, -0.0003116300000000 ] - [ 0.0000028600000000, -0.0007816100000000, 0.0005674900000000 ] - [ 0.0067113500000000, 0.0145062500000000, 0.0354837100000000 ] - [ -0.0016160200000000, 0.0028824300000000, -0.0008018700000000 ] - [ -0.0007573700000000, 0.0010154300000000, 0.0005665100000000 ] - [ -0.0008096200000000, -0.0000509200000000, -0.0000534800000000 ] - [ -0.0002422900000000, 0.0001176000000000, -0.0000127500000000 ] - [ 0.0001565800000000, 0.0001250100000000, 0.0000334000000000 ] - [ 0.0002063700000000, -0.0001290700000000, -0.0000107400000000 ] - [ -0.0000252800000000, -0.0001389900000000, -0.0000185500000000 ] - [ 0.0003013100000000, -0.0000725200000000, -0.0000356900000000 ] - [ -0.0003183200000000, -0.0000692500000000, 0.0000229900000000 ] - [ -0.0002880900000000, 0.0000415100000000, 0.0000586400000000 ] - [ 0.0003312100000000, 0.0000583300000000, -0.0000395500000000 ] - [ 0.0002754200000000, 0.0003321800000000, 0.0001372700000000 ] - [ -0.0002547100000000, 0.0003384400000000, -0.0000766200000000 ] - [ -0.0002580800000000, -0.0003222700000000, -0.0001570800000000 ] - [ 0.0002673700000000, -0.0003318300000000, 0.0001174300000000 ] - [ -0.0001224300000000, -0.0000360100000000, 0.0001912000000000 ] - [ 0.0001327500000000, -0.0000419000000000, -0.0001731800000000 ] - [ 0.0001489900000000, 0.0000380600000000, -0.0001854700000000 ] - [ -0.0001187500000000, 0.0000346000000000, 0.0001828100000000 ] - [ 0.0000218600000000, 0.0001587000000000, 0.0000061800000000 ] - [ -0.0000034000000000, 0.0001578400000000, 0.0000032500000000 ] - [ -0.0000021300000000, -0.0001586500000000, 0.0000058400000000 ] - [ 0.0000256800000000, -0.0001623100000000, 0.0000128400000000 ] - [ 0.0000616800000000, -0.0002569100000000, -0.0000269800000000 ] - [ -0.0000523200000000, -0.0002553700000000, 0.0000358100000000 ] - [ -0.0000450200000000, 0.0002506300000000, 0.0000361100000000 ] - [ 0.0000643100000000, 0.0002569200000000, -0.0000279200000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0022087400000000, 0.0061832100000000, -0.0015861800000000 ] - [ -0.0002507600000000, -0.0008888500000000, 0.0001517900000000 ] - [ 0.0000703500000000, -0.0001606900000000, -0.0004428700000000 ] - [ 0.0047388900000000, -0.0022152400000000, -0.0033138500000000 ] - [ -0.0002396800000000, -0.0002439600000000, 0.0001194500000000 ] - [ 0.0002773700000000, 0.0001040200000000, 0.0001545500000000 ] - [ 0.0001803300000000, -0.0000054600000000, -0.0001929900000000 ] - [ -0.0008023600000000, 0.0002665100000000, -0.0001871700000000 ] - [ -0.0051886200000000, 0.1174791500000000, 0.0138190400000000 ] - [ -0.0054669900000000, -0.0149357000000000, -0.0043076800000000 ] - [ 0.0002135000000000, -0.0000912700000000, 0.0006161000000000 ] - [ -0.0002751500000000, -0.0004879300000000, 0.0003879200000000 ] - [ 0.0002681700000000, -0.0000169500000000, -0.0001264100000000 ] - [ -0.0002620200000000, -0.0000232000000000, 0.0001644900000000 ] - [ -0.0002359600000000, 0.0000216900000000, 0.0001267300000000 ] - [ 0.0002784900000000, 0.0000266200000000, -0.0001498700000000 ] - [ -0.0001787400000000, 0.0000709300000000, 0.0000559500000000 ] - [ 0.0002244500000000, 0.0000729400000000, 0.0000514000000000 ] - [ 0.0002127600000000, -0.0000662200000000, -0.0000974300000000 ] - [ -0.0002500400000000, -0.0000624900000000, -0.0000200300000000 ] - [ -0.0000147600000000, 0.0002503400000000, -0.0001259200000000 ] - [ 0.0000362300000000, 0.0002517100000000, 0.0001219700000000 ] - [ 0.0000396000000000, -0.0002456600000000, 0.0001355000000000 ] - [ -0.0000101200000000, -0.0002461900000000, -0.0001183300000000 ] - [ 0.0004556600000000, 0.0001973700000000, 0.0003837300000000 ] - [ 0.0009272500000000, -0.0010263000000000, 0.0002762000000000 ] - [ -0.0000397000000000, 0.0001909100000000, -0.0008951900000000 ] - [ 0.0000787200000000, -0.0001869900000000, 0.0003094000000000 ] - [ 0.0077294700000000, -0.0348769500000000, 0.0135309100000000 ] - [ 0.0001371600000000, 0.0078062100000000, 0.0049161700000000 ] - [ -0.0017655400000000, -0.0004291800000000, 0.0015065000000000 ] - [ -0.0029006200000000, 0.0008837200000000, 0.0026182500000000 ] - [ 0.0001682800000000, 0.0001965500000000, 0.0001945700000000 ] - [ -0.0001810800000000, 0.0001859200000000, -0.0002539800000000 ] - [ -0.0001702500000000, -0.0001978900000000, -0.0002375600000000 ] - [ 0.0002408100000000, -0.0002085300000000, 0.0003421200000000 ] - [ 0.0000311700000000, 0.0001632600000000, 0.0000597800000000 ] - [ -0.0000228400000000, 0.0001659200000000, -0.0000467100000000 ] - [ -0.0000143400000000, -0.0001626400000000, -0.0000409600000000 ] - [ 0.0000334700000000, -0.0001564200000000, 0.0000590600000000 ] - [ -0.0002542200000000, 0.0000908100000000, -0.0000906100000000 ] - [ 0.0002397900000000, 0.0004543000000000, -0.0003255500000000 ] - [ 0.0000834100000000, -0.0001119200000000, 0.0004317600000000 ] - [ -0.0000794700000000, -0.0001450800000000, 0.0000462500000000 ] - [ -0.0005898200000000, -0.0012174100000000, -0.0009804500000000 ] - [ -0.0004601800000000, 0.0001397000000000, 0.0000887400000000 ] - [ -0.0001052400000000, 0.0001172600000000, -0.0001522100000000 ] - [ 0.0005182300000000, -0.0002769400000000, -0.0001851700000000 ] - [ 0.0008783100000000, 0.0000291600000000, 0.0011882800000000 ] - [ -0.0001871600000000, 0.0003602100000000, -0.0001269900000000 ] - [ -0.0005472500000000, -0.0004156500000000, -0.0000406100000000 ] - [ -0.0001165400000000, 0.0008347800000000, -0.0001485500000000 ] - [ -0.0018042400000000, 0.0033918000000000, -0.0046095800000000 ] - [ -0.0004153600000000, -0.0001871100000000, -0.0028580100000000 ] - [ 0.0019090100000000, 0.0012036500000000, -0.0004837900000000 ] - [ 0.0043800400000000, -0.0036604200000000, -0.0018525800000000 ] - [ 0.0134103200000000, -0.0078422300000000, 0.0080024900000000 ] - [ -0.0089179400000000, -0.0527988400000000, 0.0083488900000000 ] - [ -0.0002795100000000, -0.0003869100000000, 0.0002777500000000 ] - [ 0.0000238000000000, 0.0004651100000000, -0.0005633400000000 ] - [ -0.0063521500000000, -0.0144107800000000, -0.0342269200000000 ] - [ 0.0015078200000000, -0.0034183000000000, 0.0008781100000000 ] - [ 0.0006406400000000, -0.0005164300000000, -0.0005033000000000 ] - [ 0.0009065500000000, 0.0006097500000000, 0.0000019300000000 ] - [ -0.0000959800000000, 0.0001424600000000, -0.0000004400000000 ] - [ 0.0001826500000000, 0.0001339500000000, -0.0000196900000000 ] - [ 0.0001332800000000, -0.0001262300000000, 0.0000255100000000 ] - [ -0.0003129000000000, -0.0001156200000000, 0.0000051000000000 ] - [ 0.0003136100000000, -0.0000460200000000, -0.0000430300000000 ] - [ -0.0002953200000000, -0.0000488200000000, 0.0000557400000000 ] - [ -0.0003257000000000, 0.0000797800000000, 0.0000197900000000 ] - [ 0.0002836900000000, 0.0000638800000000, -0.0000393700000000 ] - [ 0.0002534600000000, 0.0003327900000000, 0.0001048900000000 ] - [ -0.0002735000000000, 0.0003265900000000, -0.0001652700000000 ] - [ -0.0002703600000000, -0.0003389300000000, -0.0000847200000000 ] - [ 0.0002616700000000, -0.0003299600000000, 0.0001250000000000 ] - [ -0.0001363800000000, -0.0000378100000000, 0.0001818200000000 ] - [ 0.0001263000000000, -0.0000320200000000, -0.0001996500000000 ] - [ 0.0001098500000000, 0.0000393300000000, -0.0001872800000000 ] - [ -0.0001392700000000, 0.0000430000000000, 0.0001900300000000 ] - [ 0.0000051000000000, 0.0001625000000000, 0.0000021300000000 ] - [ -0.0000225200000000, 0.0001630100000000, -0.0000105000000000 ] - [ -0.0000239800000000, -0.0001588300000000, -0.0000139700000000 ] - [ 0.0000015900000000, -0.0001550600000000, -0.0000045000000000 ] - [ 0.0000493500000000, -0.0002528900000000, -0.0000361100000000 ] - [ -0.0000582500000000, -0.0002546300000000, 0.0000273900000000 ] - [ -0.0000652400000000, 0.0002622700000000, 0.0000277700000000 ] - [ 0.0000462300000000, 0.0002564800000000, -0.0000355700000000 ]- atom: 9 displacement: [ -0.0022837764250829, 0.0000000000000000, 0.0097357262307563 ] forces: - [ 0.0125020600000000, -0.0039511400000000, 0.0137125500000000 ] - [ 0.0009656500000000, 0.0001086600000000, 0.0016244900000000 ] - [ -0.0019720500000000, 0.0002505400000000, -0.0015703700000000 ] - [ -0.0084336700000000, 0.0077459500000000, -0.0017334800000000 ] - [ 0.0003980300000000, 0.0010374600000000, 0.0027704000000000 ] - [ 0.0002728800000000, -0.0000138700000000, 0.0005924800000000 ] - [ 0.0003335200000000, -0.0001199900000000, -0.0006553300000000 ] - [ -0.0014753800000000, 0.0003541200000000, -0.0040088100000000 ] - [ 0.0111055700000000, -0.0170599000000000, -0.1284846500000000 ] - [ -0.0023873300000000, -0.0028055300000000, -0.0101577100000000 ] - [ -0.0005222400000000, -0.0006781900000000, 0.0057999800000000 ] - [ -0.0033542700000000, 0.0003036000000000, 0.0102867500000000 ] - [ 0.0003493600000000, -0.0000117000000000, -0.0000729700000000 ] - [ -0.0001958100000000, -0.0000592000000000, 0.0003530500000000 ] - [ -0.0001178700000000, -0.0000106800000000, -0.0000115400000000 ] - [ 0.0003748800000000, 0.0000294000000000, -0.0001521000000000 ] - [ 0.0000066600000000, 0.0000744400000000, 0.0001508900000000 ] - [ 0.0009907600000000, 0.0000405600000000, 0.0004286200000000 ] - [ -0.0003670300000000, -0.0000751300000000, -0.0004676800000000 ] - [ -0.0002409800000000, -0.0000639600000000, -0.0000749000000000 ] - [ 0.0000656500000000, 0.0002505600000000, -0.0001086000000000 ] - [ 0.0001023400000000, 0.0002446300000000, 0.0001319100000000 ] - [ 0.0001527900000000, -0.0002537200000000, 0.0001790600000000 ] - [ 0.0000887900000000, -0.0002456600000000, -0.0000821200000000 ] - [ 0.0007337800000000, 0.0007193100000000, 0.0001819500000000 ] - [ 0.0014548500000000, -0.0029016200000000, -0.0026481000000000 ] - [ -0.0026977400000000, -0.0026207500000000, 0.0036551800000000 ] - [ -0.0001616300000000, 0.0002096300000000, 0.0006346100000000 ] - [ -0.0004779000000000, 0.0150164300000000, 0.0046282600000000 ] - [ 0.0069250300000000, 0.0008680600000000, 0.0088757600000000 ] - [ -0.0021372300000000, -0.0025434100000000, 0.0008244600000000 ] - [ -0.0008025700000000, -0.0099210600000000, 0.0270818100000000 ] - [ 0.0001732100000000, 0.0003663400000000, 0.0004483100000000 ] - [ -0.0001556300000000, 0.0001439000000000, -0.0001950600000000 ] - [ -0.0001028500000000, -0.0001931200000000, -0.0001769800000000 ] - [ 0.0003412000000000, -0.0000719700000000, 0.0001874300000000 ] - [ 0.0000757800000000, 0.0001488800000000, 0.0001143400000000 ] - [ 0.0000095800000000, 0.0001700900000000, 0.0000371700000000 ] - [ 0.0000471700000000, -0.0001911600000000, -0.0000167200000000 ] - [ 0.0000849700000000, -0.0001431200000000, 0.0001167200000000 ] - [ -0.0004911900000000, 0.0000137200000000, -0.0001660500000000 ] - [ -0.0011237100000000, 0.0004041800000000, 0.0000802100000000 ] - [ 0.0021156100000000, 0.0001156300000000, -0.0009019400000000 ] - [ 0.0000451700000000, -0.0001882900000000, 0.0000033300000000 ] - [ -0.0041804300000000, 0.0018847600000000, 0.0033312700000000 ] - [ -0.0012202800000000, -0.0002497700000000, 0.0003981400000000 ] - [ 0.0003723300000000, -0.0001576500000000, -0.0004319000000000 ] - [ 0.0039766700000000, -0.0000611600000000, -0.0033597700000000 ] - [ -0.0006641300000000, 0.0013937600000000, -0.0047597900000000 ] - [ -0.0002181300000000, 0.0002102200000000, -0.0009260900000000 ] - [ -0.0006059900000000, -0.0005496800000000, 0.0006202000000000 ] - [ 0.0003295100000000, 0.0002516200000000, 0.0044505900000000 ] - [ -0.0003055500000000, -0.0046785300000000, -0.0100326200000000 ] - [ -0.0003477100000000, 0.0008798000000000, -0.0031387700000000 ] - [ 0.0017341300000000, 0.0009859000000000, 0.0013005500000000 ] - [ -0.0308565900000000, 0.0018989800000000, 0.0291399900000000 ] - [ 0.0146015800000000, -0.0044115500000000, 0.0150489200000000 ] - [ 0.0010251600000000, -0.0157053500000000, 0.0121885000000000 ] - [ -0.0016900600000000, -0.0023524800000000, -0.0124026400000000 ] - [ 0.0011969800000000, 0.0005944500000000, -0.0030007500000000 ] - [ 0.0045638000000000, 0.0321112500000000, 0.0484583800000000 ] - [ -0.0018140500000000, -0.0024806100000000, -0.0001367000000000 ] - [ 0.0029058300000000, 0.0009703100000000, -0.0014758300000000 ] - [ 0.0003807200000000, 0.0053809500000000, -0.0057092500000000 ] - [ -0.0000681700000000, -0.0000403300000000, -0.0005324200000000 ] - [ 0.0001499600000000, 0.0001667500000000, -0.0001282100000000 ] - [ 0.0000062500000000, -0.0001261000000000, 0.0000401900000000 ] - [ -0.0004519900000000, -0.0002871700000000, 0.0004396800000000 ] - [ 0.0002855900000000, -0.0000238600000000, -0.0000555400000000 ] - [ -0.0001373700000000, -0.0002181900000000, -0.0000911900000000 ] - [ -0.0006018200000000, -0.0000487900000000, 0.0001522600000000 ] - [ 0.0001870100000000, 0.0000632700000000, -0.0000290100000000 ] - [ 0.0001911000000000, 0.0003213000000000, 0.0000544700000000 ] - [ -0.0004296600000000, 0.0003748700000000, -0.0001981700000000 ] - [ -0.0002048000000000, -0.0002873300000000, -0.0001042600000000 ] - [ 0.0002301300000000, -0.0003280400000000, 0.0001068800000000 ] - [ -0.0002014400000000, -0.0000580900000000, 0.0001500200000000 ] - [ 0.0000693800000000, -0.0000193400000000, -0.0002788200000000 ] - [ 0.0000390500000000, 0.0000190200000000, -0.0001529000000000 ] - [ -0.0002080200000000, 0.0000589700000000, 0.0001727200000000 ] - [ -0.0000493400000000, 0.0001523800000000, -0.0000466600000000 ] - [ -0.0000884700000000, 0.0001677300000000, -0.0000499000000000 ] - [ -0.0000968700000000, -0.0001689400000000, -0.0000634300000000 ] - [ -0.0000832100000000, -0.0001503800000000, -0.0000443400000000 ] - [ 0.0000047200000000, -0.0002449600000000, -0.0000617200000000 ] - [ -0.0000894700000000, -0.0002568700000000, -0.0000160000000000 ] - [ -0.0001289900000000, 0.0002857100000000, 0.0000203100000000 ] - [ -0.0000055700000000, 0.0002402500000000, -0.0000610200000000 ]- atom: 9 displacement: [ 0.0022837764250829, 0.0000000000000000, -0.0097357262307563 ] forces: - [ -0.0118777000000000, 0.0038965600000000, -0.0139200200000000 ] - [ -0.0014849200000000, -0.0001516200000000, -0.0013302500000000 ] - [ 0.0014507400000000, -0.0001987000000000, 0.0018390700000000 ] - [ 0.0090002700000000, -0.0077302200000000, 0.0014717300000000 ] - [ -0.0008432700000000, -0.0009044900000000, -0.0027360800000000 ] - [ 0.0001791200000000, 0.0001483900000000, -0.0006247600000000 ] - [ 0.0001218700000000, -0.0000103900000000, 0.0006188900000000 ] - [ 0.0010134900000000, -0.0004925900000000, 0.0040539200000000 ] - [ -0.0138690100000000, 0.0154244700000000, 0.1281256000000000 ] - [ 0.0024933900000000, 0.0032924100000000, 0.0104302400000000 ] - [ 0.0005451600000000, 0.0001893900000000, -0.0055398700000000 ] - [ 0.0033028300000000, -0.0008126100000000, -0.0105450800000000 ] - [ 0.0001727800000000, -0.0000319800000000, -0.0002099400000000 ] - [ -0.0003242700000000, 0.0000165300000000, -0.0000680300000000 ] - [ -0.0004021100000000, 0.0000553400000000, 0.0002973000000000 ] - [ 0.0001478800000000, 0.0000144900000000, -0.0001306200000000 ] - [ -0.0004580300000000, 0.0000572200000000, -0.0001135900000000 ] - [ -0.0005369100000000, 0.0000940600000000, -0.0004640400000000 ] - [ 0.0008221300000000, -0.0000557900000000, 0.0004350300000000 ] - [ -0.0002117800000000, -0.0000701800000000, 0.0001107900000000 ] - [ -0.0001148800000000, 0.0002448400000000, -0.0001410500000000 ] - [ -0.0000502800000000, 0.0002551400000000, 0.0001200500000000 ] - [ -0.0001009300000000, -0.0002410200000000, 0.0000728800000000 ] - [ -0.0001379800000000, -0.0002533000000000, -0.0001669200000000 ] - [ -0.0003640800000000, -0.0003247100000000, 0.0003290800000000 ] - [ -0.0018261500000000, 0.0033106800000000, 0.0021404800000000 ] - [ 0.0023258000000000, 0.0022331300000000, -0.0041508600000000 ] - [ 0.0005265700000000, -0.0005991900000000, -0.0001294000000000 ] - [ 0.0005368100000000, -0.0147211700000000, -0.0045485900000000 ] - [ -0.0070473200000000, -0.0005031600000000, -0.0089344400000000 ] - [ 0.0020794500000000, 0.0021896700000000, -0.0009540700000000 ] - [ 0.0010439500000000, 0.0096142700000000, -0.0271339600000000 ] - [ 0.0001934200000000, 0.0000254600000000, 0.0000599600000000 ] - [ -0.0002093900000000, 0.0002484000000000, -0.0003092600000000 ] - [ -0.0002618500000000, -0.0001981900000000, -0.0003270700000000 ] - [ 0.0000241200000000, -0.0003195200000000, 0.0003192600000000 ] - [ -0.0000227700000000, 0.0001777200000000, -0.0000080800000000 ] - [ -0.0000601300000000, 0.0001566000000000, -0.0001395000000000 ] - [ -0.0000984400000000, -0.0001334900000000, -0.0000857700000000 ] - [ -0.0000321200000000, -0.0001821800000000, -0.0000100000000000 ] - [ 0.0001515600000000, 0.0002412000000000, 0.0001496700000000 ] - [ 0.0014614900000000, -0.0001551100000000, -0.0000581800000000 ] - [ -0.0017765700000000, -0.0003713700000000, 0.0009130300000000 ] - [ -0.0003839000000000, -0.0000672000000000, -0.0000153000000000 ] - [ 0.0048111600000000, -0.0020052600000000, -0.0033936100000000 ] - [ 0.0006036700000000, 0.0001345000000000, -0.0003200100000000 ] - [ -0.0009824200000000, 0.0002714600000000, 0.0005114900000000 ] - [ -0.0033657400000000, 0.0001697100000000, 0.0032778100000000 ] - [ 0.0011898300000000, -0.0007265900000000, 0.0049966600000000 ] - [ -0.0003085600000000, 0.0004565300000000, 0.0006868400000000 ] - [ 0.0000739400000000, -0.0001158200000000, -0.0008547300000000 ] - [ 0.0002019500000000, -0.0009166600000000, -0.0042190500000000 ] - [ 0.0000502900000000, 0.0046527400000000, 0.0104433100000000 ] - [ 0.0006183900000000, -0.0009521500000000, 0.0027275500000000 ] - [ -0.0014868900000000, -0.0009026700000000, -0.0016458200000000 ] - [ 0.0328269400000000, -0.0019159200000000, -0.0305933000000000 ] - [ -0.0149130100000000, 0.0047847500000000, -0.0149435200000000 ] - [ -0.0010398700000000, 0.0161972700000000, -0.0124021900000000 ] - [ 0.0016415900000000, 0.0020247500000000, 0.0124015000000000 ] - [ -0.0011587100000000, -0.0009117300000000, 0.0030173100000000 ] - [ -0.0039750700000000, -0.0306702400000000, -0.0465474400000000 ] - [ 0.0017049900000000, 0.0019529000000000, 0.0001722300000000 ] - [ -0.0029896300000000, -0.0004428000000000, 0.0015438600000000 ] - [ -0.0002771500000000, -0.0048621700000000, 0.0056556900000000 ] - [ -0.0002722900000000, 0.0002964400000000, 0.0005189400000000 ] - [ 0.0001889800000000, 0.0000896400000000, 0.0001425100000000 ] - [ 0.0003318300000000, -0.0001293900000000, -0.0000242600000000 ] - [ 0.0001139700000000, 0.0000328500000000, -0.0004548300000000 ] - [ 0.0003279100000000, -0.0000919000000000, -0.0000221600000000 ] - [ -0.0004761400000000, 0.0001030800000000, 0.0001710400000000 ] - [ -0.0000107000000000, 0.0001652000000000, -0.0000724300000000 ] - [ 0.0004259000000000, 0.0000533000000000, -0.0000489100000000 ] - [ 0.0003368500000000, 0.0003449900000000, 0.0001839200000000 ] - [ -0.0000980300000000, 0.0002915600000000, -0.0000381900000000 ] - [ -0.0003233800000000, -0.0003780200000000, -0.0001335100000000 ] - [ 0.0002979200000000, -0.0003374700000000, 0.0001321000000000 ] - [ -0.0000579000000000, -0.0000172000000000, 0.0002241700000000 ] - [ 0.0001884900000000, -0.0000549800000000, -0.0000941500000000 ] - [ 0.0002187800000000, 0.0000562700000000, -0.0002204400000000 ] - [ -0.0000507300000000, 0.0000170600000000, 0.0002017500000000 ] - [ 0.0000759300000000, 0.0001673500000000, 0.0000554400000000 ] - [ 0.0000611700000000, 0.0001520700000000, 0.0000424800000000 ] - [ 0.0000693000000000, -0.0001500700000000, 0.0000552600000000 ] - [ 0.0001100100000000, -0.0001684000000000, 0.0000532300000000 ] - [ 0.0001058100000000, -0.0002676500000000, -0.0000004400000000 ] - [ -0.0000214600000000, -0.0002562700000000, 0.0000793000000000 ] - [ 0.0000184100000000, 0.0002276500000000, 0.0000437100000000 ] - [ 0.0001156300000000, 0.0002734900000000, -0.0000013100000000 ]- atom: 25 displacement: [ 0.0099999865340544, 0.0000000000000000, -0.0000164109332381 ] forces: - [ 0.0013272300000000, -0.0000512400000000, 0.0001617500000000 ] - [ 0.0009497800000000, 0.0084292700000000, -0.0085079200000000 ] - [ -0.0022018000000000, -0.0010917300000000, 0.0052674100000000 ] - [ 0.0014420600000000, -0.0000408900000000, 0.0001793000000000 ] - [ 0.0010293000000000, 0.0000887300000000, 0.0002459900000000 ] - [ -0.0063174900000000, 0.0011419100000000, 0.0068608600000000 ] - [ -0.0099692200000000, 0.0030493500000000, -0.0016357000000000 ] - [ 0.0010560100000000, -0.0000922200000000, 0.0002945900000000 ] - [ 0.0015515200000000, -0.0000274400000000, 0.0008141200000000 ] - [ 0.0011342300000000, 0.0013657900000000, 0.0020957900000000 ] - [ 0.0012845400000000, -0.0003971600000000, -0.0022061500000000 ] - [ 0.0007037900000000, -0.0003553400000000, -0.0003127800000000 ] - [ 0.0010208100000000, -0.0000171900000000, 0.0008671500000000 ] - [ 0.0008776200000000, -0.0000394700000000, 0.0004483000000000 ] - [ 0.0008692400000000, 0.0000328100000000, 0.0004598600000000 ] - [ 0.0021471800000000, 0.0002372200000000, -0.0010094500000000 ] - [ 0.0066761600000000, 0.0039596000000000, 0.0069968600000000 ] - [ 0.0014912200000000, 0.0000444300000000, 0.0002335400000000 ] - [ 0.0014984700000000, -0.0000431800000000, 0.0002389400000000 ] - [ -0.0021377700000000, 0.0000960700000000, -0.0009923900000000 ] - [ 0.0009846100000000, 0.0002618000000000, 0.0001026000000000 ] - [ 0.0011383100000000, 0.0002519700000000, 0.0004143700000000 ] - [ 0.0012116400000000, -0.0002606800000000, 0.0004847900000000 ] - [ 0.0013519300000000, -0.0001920300000000, 0.0003591800000000 ] - [ -0.1895892500000000, -0.0855429200000000, -0.0703625800000000 ] - [ 0.0003777400000000, -0.0001005200000000, 0.0004917900000000 ] - [ 0.0004100600000000, 0.0001147200000000, 0.0004416800000000 ] - [ 0.0001352300000000, -0.0007245700000000, 0.0013330800000000 ] - [ 0.0005093000000000, 0.0000584500000000, 0.0008922900000000 ] - [ 0.0070908700000000, -0.0030826800000000, 0.0009509000000000 ] - [ -0.0007345600000000, 0.0007872300000000, 0.0002193600000000 ] - [ 0.0007481300000000, 0.0000977100000000, 0.0005720600000000 ] - [ 0.0007593800000000, 0.0004955900000000, 0.0009728200000000 ] - [ -0.0000871500000000, -0.0009493500000000, 0.0009920200000000 ] - [ 0.0007142800000000, -0.0045395300000000, -0.0014215100000000 ] - [ 0.0007594400000000, -0.0004996800000000, 0.0009803400000000 ] - [ 0.0005637900000000, 0.0001054000000000, 0.0008942600000000 ] - [ 0.0005803100000000, 0.0003525300000000, 0.0006006500000000 ] - [ 0.0005823000000000, -0.0003553200000000, 0.0006737600000000 ] - [ 0.0006093700000000, 0.0001556700000000, 0.0005225900000000 ] - [ 0.0731528400000000, 0.0316637900000000, 0.0528935500000000 ] - [ -0.0007965100000000, 0.0003320700000000, -0.0005855700000000 ] - [ -0.0008258200000000, -0.0003328600000000, -0.0005739200000000 ] - [ 0.0030790300000000, 0.0005340500000000, -0.0016098500000000 ] - [ -0.0004775800000000, 0.0000989900000000, -0.0000933500000000 ] - [ 0.0619114200000000, 0.0505411800000000, -0.0026167000000000 ] - [ 0.0028910500000000, -0.0002455700000000, -0.0024183000000000 ] - [ -0.0005263500000000, -0.0000851300000000, -0.0000309900000000 ] - [ -0.0003365300000000, 0.0002493800000000, -0.0003101600000000 ] - [ 0.0031013100000000, -0.0034377100000000, -0.0007599700000000 ] - [ 0.0467101400000000, -0.0048154200000000, 0.0126552100000000 ] - [ -0.0003337200000000, -0.0002559100000000, -0.0003575400000000 ] - [ -0.0008063800000000, -0.0002544200000000, -0.0001966900000000 ] - [ -0.0017486900000000, -0.0000845700000000, 0.0037580700000000 ] - [ 0.0010304300000000, -0.0002188000000000, -0.0015905200000000 ] - [ -0.0011917500000000, 0.0002934200000000, 0.0000071300000000 ] - [ -0.0018615200000000, 0.0003306100000000, -0.0014491200000000 ] - [ -0.0007298100000000, 0.0003249500000000, -0.0009100100000000 ] - [ -0.0011445100000000, -0.0000780800000000, -0.0002287900000000 ] - [ -0.0001095200000000, -0.0008734300000000, 0.0005910500000000 ] - [ -0.0005166700000000, -0.0001574300000000, -0.0005734200000000 ] - [ 0.0003703100000000, 0.0014251200000000, 0.0001899400000000 ] - [ 0.0010442200000000, -0.0004437800000000, 0.0012224100000000 ] - [ -0.0005899900000000, 0.0000384200000000, -0.0002057500000000 ] - [ -0.0011522900000000, -0.0000798400000000, -0.0005946600000000 ] - [ -0.0008562900000000, 0.0000485800000000, -0.0023163800000000 ] - [ 0.0044573200000000, 0.0005364800000000, 0.0028459900000000 ] - [ -0.0011494600000000, 0.0000830900000000, -0.0006048200000000 ] - [ 0.0005051300000000, 0.0006553000000000, -0.0004687500000000 ] - [ -0.0011126900000000, -0.0002030100000000, 0.0000205800000000 ] - [ -0.0011090300000000, 0.0002073000000000, 0.0000142100000000 ] - [ -0.0025217100000000, 0.0015327700000000, -0.0001650300000000 ] - [ -0.0000552500000000, 0.0006955600000000, -0.0001165100000000 ] - [ -0.0008620700000000, 0.0004108000000000, -0.0005683000000000 ] - [ -0.0008614500000000, -0.0004111300000000, -0.0005678300000000 ] - [ 0.0001541300000000, -0.0005674800000000, 0.0000206000000000 ] - [ -0.0009180500000000, -0.0002535500000000, -0.0004979700000000 ] - [ -0.0007340700000000, 0.0001828600000000, -0.0004811700000000 ] - [ -0.0007040600000000, -0.0001868400000000, -0.0005232600000000 ] - [ -0.0008911500000000, 0.0003801400000000, 0.0002384000000000 ] - [ -0.0008580400000000, 0.0000661100000000, -0.0005385200000000 ] - [ -0.0008299400000000, 0.0002507400000000, -0.0006219700000000 ] - [ -0.0009978600000000, -0.0002325100000000, -0.0005661700000000 ] - [ -0.0008884900000000, -0.0000647700000000, -0.0006128500000000 ] - [ -0.0004411000000000, -0.0002064400000000, -0.0004200300000000 ] - [ -0.0006657200000000, -0.0004184800000000, -0.0002927000000000 ] - [ -0.0006661000000000, 0.0004198300000000, -0.0003272500000000 ] - [ -0.0006857300000000, -0.0001175100000000, -0.0002768300000000 ]- atom: 25 displacement: [ -0.0099999865340544, 0.0000000000000000, 0.0000164109332381 ] forces: - [ -0.0008054600000000, 0.0000066500000000, -0.0004465500000000 ] - [ -0.0015942300000000, -0.0083495800000000, 0.0087198200000000 ] - [ 0.0015751000000000, 0.0011170800000000, -0.0050232700000000 ] - [ -0.0009175700000000, 0.0000833800000000, -0.0004608700000000 ] - [ -0.0014793800000000, 0.0000428800000000, -0.0002108700000000 ] - [ 0.0067326400000000, -0.0010136800000000, -0.0068530700000000 ] - [ 0.0105845200000000, -0.0031848700000000, 0.0015629600000000 ] - [ -0.0015061300000000, -0.0000424400000000, -0.0002584000000000 ] - [ -0.0015950100000000, 0.0005166400000000, -0.0010526300000000 ] - [ -0.0011168300000000, -0.0008473400000000, -0.0018106900000000 ] - [ -0.0012058400000000, -0.0001021900000000, 0.0023828500000000 ] - [ -0.0007584200000000, -0.0001483300000000, 0.0000516600000000 ] - [ -0.0004858000000000, -0.0000263400000000, -0.0011623700000000 ] - [ -0.0013958600000000, -0.0000035700000000, -0.0001637300000000 ] - [ -0.0013867600000000, 0.0000112400000000, -0.0001754900000000 ] - [ -0.0016392700000000, -0.0001985200000000, 0.0007504900000000 ] - [ -0.0071380700000000, -0.0038736400000000, -0.0070836900000000 ] - [ -0.0010349300000000, 0.0000896300000000, -0.0002679100000000 ] - [ -0.0010424500000000, -0.0000884800000000, -0.0002732100000000 ] - [ 0.0017117600000000, -0.0002314400000000, 0.0010570000000000 ] - [ -0.0010304600000000, 0.0002331800000000, -0.0003491600000000 ] - [ -0.0010837300000000, 0.0002477300000000, -0.0001620000000000 ] - [ -0.0011589800000000, -0.0002346000000000, -0.0002343300000000 ] - [ -0.0014036500000000, -0.0003084800000000, -0.0006138100000000 ] - [ 0.1902745100000000, 0.0853909700000000, 0.0727029100000000 ] - [ -0.0007432500000000, 0.0004916500000000, -0.0009974600000000 ] - [ -0.0007742400000000, -0.0005048300000000, -0.0009472300000000 ] - [ 0.0002244800000000, 0.0003327100000000, -0.0008283300000000 ] - [ -0.0004603400000000, 0.0002695400000000, -0.0007885600000000 ] - [ -0.0070780500000000, 0.0033090100000000, -0.0009721200000000 ] - [ 0.0006569100000000, -0.0011046900000000, -0.0003703000000000 ] - [ -0.0006902400000000, -0.0004182300000000, -0.0004585200000000 ] - [ -0.0003921200000000, -0.0001046200000000, -0.0004634500000000 ] - [ -0.0002708700000000, 0.0013371500000000, -0.0014668700000000 ] - [ -0.0010717300000000, 0.0042218300000000, 0.0009025000000000 ] - [ -0.0003919900000000, 0.0001080500000000, -0.0004714100000000 ] - [ -0.0005071100000000, 0.0002170100000000, -0.0007882600000000 ] - [ -0.0006306200000000, -0.0000266500000000, -0.0007029900000000 ] - [ -0.0006326500000000, 0.0000302900000000, -0.0007769100000000 ] - [ -0.0005563800000000, -0.0004828100000000, -0.0004141900000000 ] - [ -0.0727173700000000, -0.0318447000000000, -0.0536788400000000 ] - [ 0.0011338000000000, -0.0000777700000000, 0.0006011700000000 ] - [ 0.0011624700000000, 0.0000777000000000, 0.0005897400000000 ] - [ -0.0034666900000000, -0.0007986300000000, 0.0016138600000000 ] - [ 0.0010886300000000, -0.0002133400000000, 0.0000136800000000 ] - [ -0.0632525300000000, -0.0503954500000000, 0.0027918600000000 ] - [ -0.0034958500000000, 0.0003610000000000, 0.0025195400000000 ] - [ 0.0011357900000000, 0.0001996300000000, -0.0000480800000000 ] - [ 0.0008616500000000, 0.0004159700000000, 0.0005458200000000 ] - [ -0.0035788900000000, 0.0040843700000000, 0.0005029900000000 ] - [ -0.0474841400000000, 0.0048967900000000, -0.0139822100000000 ] - [ 0.0008592900000000, -0.0004097400000000, 0.0005918700000000 ] - [ 0.0005481100000000, 0.0001814300000000, 0.0005740900000000 ] - [ 0.0019336300000000, 0.0000026900000000, -0.0040779400000000 ] - [ -0.0007176400000000, 0.0003026800000000, 0.0012419300000000 ] - [ 0.0009287200000000, -0.0002179700000000, 0.0003662100000000 ] - [ 0.0018918100000000, -0.0000052900000000, 0.0014343000000000 ] - [ 0.0007077600000000, -0.0000016900000000, 0.0008939300000000 ] - [ 0.0010984300000000, -0.0002388400000000, 0.0002180600000000 ] - [ 0.0001484800000000, 0.0005294800000000, -0.0005343000000000 ] - [ 0.0006278700000000, -0.0003612200000000, 0.0005063300000000 ] - [ -0.0004427800000000, -0.0019192000000000, -0.0001353600000000 ] - [ -0.0011218300000000, 0.0009559800000000, -0.0011133500000000 ] - [ 0.0006983000000000, 0.0004756300000000, 0.0001423600000000 ] - [ 0.0008107200000000, 0.0003341900000000, 0.0005769400000000 ] - [ 0.0011268700000000, 0.0002142300000000, 0.0022872700000000 ] - [ -0.0041639900000000, -0.0008066700000000, -0.0028548400000000 ] - [ 0.0008078000000000, -0.0003366600000000, 0.0005866300000000 ] - [ 0.0000910900000000, -0.0007672600000000, 0.0003844500000000 ] - [ 0.0004985300000000, 0.0000880100000000, 0.0000585900000000 ] - [ 0.0004950600000000, -0.0000921200000000, 0.0000650400000000 ] - [ 0.0031540600000000, -0.0014375700000000, 0.0001113300000000 ] - [ 0.0005645700000000, -0.0000452100000000, 0.0003693800000000 ] - [ 0.0003337900000000, 0.0002547100000000, 0.0003307900000000 ] - [ 0.0003331300000000, -0.0002541800000000, 0.0003297900000000 ] - [ 0.0003677300000000, -0.0000976500000000, 0.0001881100000000 ] - [ 0.0006529000000000, 0.0001793800000000, 0.0008813400000000 ] - [ 0.0009904400000000, -0.0002556700000000, 0.0001035500000000 ] - [ 0.0009597900000000, 0.0002596700000000, 0.0001462600000000 ] - [ 0.0006320000000000, -0.0003070300000000, 0.0001299400000000 ] - [ 0.0008837600000000, 0.0002551500000000, 0.0005480700000000 ] - [ 0.0007976300000000, 0.0000711600000000, 0.0006084500000000 ] - [ 0.0009688700000000, -0.0000891400000000, 0.0005534100000000 ] - [ 0.0009150300000000, -0.0002561200000000, 0.0006244500000000 ] - [ 0.0005471100000000, -0.0003076400000000, 0.0003552100000000 ] - [ 0.0005532600000000, -0.0000986500000000, 0.0003549800000000 ] - [ 0.0005538900000000, 0.0000966600000000, 0.0003912400000000 ] - [ 0.0007974700000000, 0.0006375900000000, 0.0002103900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007740300000000, -0.0000396400000000, 0.0000307800000000 ] - [ 0.0174816400000000, 0.0096647000000000, -0.0189405600000000 ] - [ -0.0060298300000000, -0.0089322300000000, -0.0051396100000000 ] - [ 0.0009298000000000, -0.0000164500000000, 0.0000085800000000 ] - [ 0.0004254700000000, 0.0000767900000000, 0.0001340100000000 ] - [ -0.0048417500000000, 0.0044705300000000, 0.0078536200000000 ] - [ -0.0097182700000000, 0.0442831200000000, 0.0090481800000000 ] - [ 0.0004547100000000, -0.0000831600000000, 0.0001661200000000 ] - [ 0.0008396200000000, 0.0002486500000000, 0.0006133900000000 ] - [ 0.0047739900000000, 0.0014910500000000, 0.0044344600000000 ] - [ 0.0004425100000000, -0.0006300400000000, -0.0022741200000000 ] - [ 0.0002586300000000, -0.0002556300000000, -0.0004743800000000 ] - [ 0.0008854600000000, -0.0001437000000000, -0.0000270100000000 ] - [ 0.0003307600000000, -0.0000280800000000, 0.0003006100000000 ] - [ 0.0003385400000000, 0.0000303500000000, 0.0003101300000000 ] - [ 0.0008984100000000, 0.0000048200000000, 0.0000483700000000 ] - [ 0.0091336000000000, 0.0014549600000000, 0.0029615100000000 ] - [ 0.0008881200000000, 0.0000562400000000, 0.0001128900000000 ] - [ 0.0008958700000000, -0.0000544200000000, 0.0001187400000000 ] - [ -0.0016452900000000, 0.0008480500000000, 0.0013397100000000 ] - [ 0.0005096600000000, 0.0002493000000000, 0.0001752600000000 ] - [ 0.0006390400000000, 0.0002625400000000, 0.0003234200000000 ] - [ 0.0006178800000000, -0.0002431700000000, 0.0002667700000000 ] - [ 0.0006715600000000, -0.0002342000000000, -0.0000893400000000 ] - [ -0.0876540200000000, -0.4625952900000000, 0.0012670000000000 ] - [ 0.0001144900000000, 0.0000402900000000, 0.0001556800000000 ] - [ 0.0001282200000000, -0.0000339400000000, 0.0000961500000000 ] - [ 0.0007119900000000, -0.0064421100000000, -0.0007608600000000 ] - [ 0.0003086800000000, -0.0000206600000000, 0.0007592300000000 ] - [ -0.0039001000000000, 0.0006841000000000, 0.0019202600000000 ] - [ -0.0003823800000000, 0.0037282400000000, -0.0000496800000000 ] - [ 0.0003997000000000, -0.0001028800000000, 0.0001447000000000 ] - [ 0.0004833400000000, 0.0003516900000000, 0.0006312600000000 ] - [ 0.0009682600000000, -0.0020662300000000, 0.0023284800000000 ] - [ -0.0045884900000000, -0.0023112600000000, -0.0042566900000000 ] - [ 0.0004872600000000, -0.0003564500000000, 0.0006341900000000 ] - [ 0.0004736900000000, 0.0001252100000000, 0.0006242900000000 ] - [ 0.0002808800000000, 0.0002607000000000, 0.0003029400000000 ] - [ 0.0003055000000000, -0.0002662600000000, 0.0003170100000000 ] - [ 0.0001830200000000, -0.0000526800000000, 0.0002091100000000 ] - [ 0.0343446000000000, 0.0881077600000000, 0.0851089200000000 ] - [ -0.0003339800000000, 0.0002365500000000, -0.0003113300000000 ] - [ -0.0003570200000000, -0.0002328800000000, -0.0002896700000000 ] - [ 0.0019107500000000, -0.0013741000000000, -0.0015526400000000 ] - [ -0.0001056700000000, 0.0000232700000000, -0.0000804400000000 ] - [ 0.0506445500000000, 0.2318211100000000, 0.0031023100000000 ] - [ 0.0001930400000000, 0.0034940000000000, 0.0017750000000000 ] - [ -0.0001301600000000, -0.0000177100000000, -0.0000245500000000 ] - [ -0.0000449700000000, 0.0002886100000000, -0.0000984900000000 ] - [ 0.0004449400000000, -0.0019182800000000, 0.0053139700000000 ] - [ -0.0025159200000000, 0.1001242100000000, -0.0883350200000000 ] - [ -0.0000596400000000, -0.0002910200000000, -0.0001402300000000 ] - [ -0.0004337500000000, -0.0001705800000000, -0.0001407500000000 ] - [ -0.0021311700000000, 0.0044325500000000, 0.0031705500000000 ] - [ 0.0008356800000000, 0.0003422400000000, -0.0040267000000000 ] - [ -0.0007301000000000, 0.0001359200000000, 0.0001977900000000 ] - [ -0.0006027700000000, 0.0007398300000000, -0.0020516000000000 ] - [ -0.0006061700000000, 0.0002464400000000, -0.0008978400000000 ] - [ -0.0004665300000000, -0.0001563900000000, 0.0002780600000000 ] - [ -0.0001303700000000, -0.0011007300000000, 0.0004563600000000 ] - [ -0.0002004200000000, -0.0001235600000000, -0.0004029900000000 ] - [ -0.0027322300000000, -0.0065383500000000, -0.0010487400000000 ] - [ 0.0020986900000000, -0.0016743100000000, 0.0033304900000000 ] - [ -0.0003061500000000, 0.0001873200000000, -0.0000504300000000 ] - [ -0.0006824000000000, 0.0000189000000000, -0.0003156300000000 ] - [ -0.0028547700000000, 0.0002274900000000, -0.0068100700000000 ] - [ 0.0066343500000000, -0.0029729600000000, 0.0011034700000000 ] - [ -0.0006866000000000, -0.0000160200000000, -0.0003218500000000 ] - [ 0.0001414800000000, 0.0010741500000000, -0.0007403400000000 ] - [ -0.0007271200000000, -0.0001333000000000, 0.0000277800000000 ] - [ -0.0007295700000000, 0.0001361700000000, 0.0000283900000000 ] - [ -0.0016999400000000, 0.0029006100000000, 0.0018211200000000 ] - [ -0.0000654500000000, -0.0006658400000000, 0.0013607200000000 ] - [ -0.0005774800000000, 0.0003733600000000, -0.0003525000000000 ] - [ -0.0005771400000000, -0.0003732900000000, -0.0003556200000000 ] - [ -0.0001282200000000, -0.0007438900000000, -0.0017364200000000 ] - [ -0.0008481900000000, -0.0001007000000000, -0.0000465100000000 ] - [ -0.0003101400000000, 0.0000767800000000, -0.0003488600000000 ] - [ -0.0003218600000000, -0.0000816900000000, -0.0003588100000000 ] - [ -0.0002935100000000, 0.0003287600000000, 0.0000808600000000 ] - [ -0.0004286400000000, 0.0001015000000000, -0.0003125700000000 ] - [ -0.0005063900000000, 0.0002460400000000, -0.0004356700000000 ] - [ -0.0004723500000000, -0.0001663900000000, -0.0001964100000000 ] - [ -0.0004784200000000, -0.0001210200000000, -0.0002845700000000 ] - [ -0.0003045300000000, -0.0002387500000000, -0.0002378300000000 ] - [ -0.0003696700000000, -0.0003403300000000, -0.0001519200000000 ] - [ -0.0003809400000000, 0.0003463600000000, -0.0001430800000000 ] - [ -0.0001919200000000, 0.0001193300000000, -0.0001803500000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002526800000000, -0.0000041800000000, -0.0003143300000000 ] - [ -0.0177877700000000, -0.0096359500000000, 0.0190873400000000 ] - [ 0.0054881900000000, 0.0089000100000000, 0.0053929000000000 ] - [ -0.0004075300000000, 0.0000600000000000, -0.0002919500000000 ] - [ -0.0008772300000000, 0.0000548700000000, -0.0000985900000000 ] - [ 0.0052792800000000, -0.0043195600000000, -0.0078756800000000 ] - [ 0.0099554600000000, -0.0442892900000000, -0.0087253700000000 ] - [ -0.0009067600000000, -0.0000515700000000, -0.0001312100000000 ] - [ -0.0008899400000000, 0.0002478700000000, -0.0008640000000000 ] - [ -0.0047051700000000, -0.0009905200000000, -0.0041711300000000 ] - [ -0.0003891700000000, 0.0001317200000000, 0.0025165200000000 ] - [ -0.0003071900000000, -0.0002430800000000, 0.0002230100000000 ] - [ -0.0003636700000000, 0.0000974300000000, -0.0002584100000000 ] - [ -0.0008505800000000, -0.0000150400000000, -0.0000165400000000 ] - [ -0.0008578000000000, 0.0000136200000000, -0.0000261800000000 ] - [ -0.0003745400000000, 0.0000384000000000, -0.0003316400000000 ] - [ -0.0095436600000000, -0.0013064200000000, -0.0029187000000000 ] - [ -0.0004335300000000, 0.0000778600000000, -0.0001473700000000 ] - [ -0.0004419400000000, -0.0000772600000000, -0.0001533700000000 ] - [ 0.0011745200000000, -0.0009746900000000, -0.0012813600000000 ] - [ -0.0005598300000000, 0.0002458300000000, -0.0004247700000000 ] - [ -0.0005868400000000, 0.0002370400000000, -0.0000721700000000 ] - [ -0.0005661200000000, -0.0002521800000000, -0.0000158500000000 ] - [ -0.0007198400000000, -0.0002650500000000, -0.0001618800000000 ] - [ 0.0834265300000000, 0.4471337400000000, -0.0025206400000000 ] - [ -0.0004799500000000, 0.0003507300000000, -0.0006617800000000 ] - [ -0.0004936400000000, -0.0003567700000000, -0.0006017100000000 ] - [ -0.0003411700000000, 0.0059981300000000, 0.0012565400000000 ] - [ -0.0002556000000000, 0.0003446200000000, -0.0006523800000000 ] - [ 0.0038013000000000, -0.0003241800000000, -0.0019999300000000 ] - [ 0.0003309900000000, -0.0040225300000000, -0.0000448600000000 ] - [ -0.0003466600000000, -0.0002237900000000, -0.0000366700000000 ] - [ -0.0001172300000000, 0.0000385400000000, -0.0001238800000000 ] - [ -0.0013275600000000, 0.0024442100000000, -0.0028218900000000 ] - [ 0.0041845300000000, 0.0018696800000000, 0.0036880200000000 ] - [ -0.0001208500000000, -0.0000345100000000, -0.0001271200000000 ] - [ -0.0004195300000000, 0.0002015100000000, -0.0005169300000000 ] - [ -0.0003321200000000, 0.0000651200000000, -0.0004072400000000 ] - [ -0.0003567900000000, -0.0000587300000000, -0.0004208200000000 ] - [ -0.0001320500000000, -0.0002724400000000, -0.0001056000000000 ] - [ -0.0358753100000000, -0.0881604100000000, -0.0881381700000000 ] - [ 0.0006719000000000, 0.0000186800000000, 0.0003265100000000 ] - [ 0.0006950800000000, -0.0000230700000000, 0.0003053600000000 ] - [ -0.0022538600000000, 0.0011064200000000, 0.0015304600000000 ] - [ 0.0007175200000000, -0.0001389600000000, 0.0000013800000000 ] - [ -0.0458081100000000, -0.2147261900000000, -0.0027346000000000 ] - [ -0.0008066500000000, -0.0033521500000000, -0.0016922700000000 ] - [ 0.0007423300000000, 0.0001335200000000, -0.0000550200000000 ] - [ 0.0005715600000000, 0.0003763800000000, 0.0003350400000000 ] - [ -0.0009678400000000, 0.0025609600000000, -0.0055198900000000 ] - [ 0.0023519800000000, -0.1019853600000000, 0.0923968500000000 ] - [ 0.0005858500000000, -0.0003739600000000, 0.0003767900000000 ] - [ 0.0001734000000000, 0.0000962100000000, 0.0005151000000000 ] - [ 0.0023622800000000, -0.0044578400000000, -0.0035431800000000 ] - [ -0.0005847000000000, -0.0002818600000000, 0.0036250200000000 ] - [ 0.0004715100000000, -0.0000612900000000, 0.0001759500000000 ] - [ 0.0006419300000000, -0.0004172600000000, 0.0020606100000000 ] - [ 0.0005735300000000, 0.0000733700000000, 0.0008831500000000 ] - [ 0.0004379900000000, -0.0001655500000000, -0.0002890400000000 ] - [ 0.0001552400000000, 0.0007754300000000, -0.0004452400000000 ] - [ 0.0003109700000000, -0.0003915400000000, 0.0003389500000000 ] - [ 0.0026408100000000, 0.0060181200000000, 0.0011008500000000 ] - [ -0.0021908900000000, 0.0021703700000000, -0.0032419900000000 ] - [ 0.0004156500000000, 0.0003291300000000, -0.0000141600000000 ] - [ 0.0003428900000000, 0.0002368800000000, 0.0002998400000000 ] - [ 0.0031685000000000, 0.0000420600000000, 0.0067588600000000 ] - [ -0.0062195000000000, 0.0027200300000000, -0.0010703200000000 ] - [ 0.0003468300000000, -0.0002389800000000, 0.0003056100000000 ] - [ 0.0004724200000000, -0.0011817900000000, 0.0006537500000000 ] - [ 0.0001138100000000, 0.0000175600000000, 0.0000513700000000 ] - [ 0.0001163100000000, -0.0000202400000000, 0.0000507400000000 ] - [ 0.0022944000000000, -0.0027543000000000, -0.0018885800000000 ] - [ 0.0005876400000000, 0.0013180100000000, -0.0011049000000000 ] - [ 0.0000499200000000, 0.0002915000000000, 0.0001148900000000 ] - [ 0.0000496500000000, -0.0002913200000000, 0.0001175500000000 ] - [ 0.0006528000000000, 0.0000737500000000, 0.0019594900000000 ] - [ 0.0005856600000000, 0.0000259400000000, 0.0004210200000000 ] - [ 0.0005677700000000, -0.0001505700000000, -0.0000269800000000 ] - [ 0.0005794300000000, 0.0001554300000000, -0.0000171600000000 ] - [ 0.0000373300000000, -0.0002523400000000, 0.0002950100000000 ] - [ 0.0004557100000000, 0.0002194900000000, 0.0003228200000000 ] - [ 0.0004769900000000, 0.0000750300000000, 0.0004235400000000 ] - [ 0.0004432800000000, -0.0001541600000000, 0.0001855300000000 ] - [ 0.0005057400000000, -0.0001995000000000, 0.0002952300000000 ] - [ 0.0004143200000000, -0.0002773100000000, 0.0001738400000000 ] - [ 0.0002582400000000, -0.0001756100000000, 0.0002149700000000 ] - [ 0.0002697200000000, 0.0001689300000000, 0.0002071300000000 ] - [ 0.0003020900000000, 0.0003952100000000, 0.0001159100000000 ]- atom: 25 displacement: [ -0.0022837764250829, 0.0000000000000000, 0.0097357262307563 ] forces: - [ 0.0014418800000000, -0.0000394800000000, 0.0003156500000000 ] - [ -0.0079026800000000, -0.0072739600000000, -0.0022650200000000 ] - [ 0.0055831000000000, 0.0061009700000000, 0.0270467600000000 ] - [ 0.0013312100000000, -0.0000354100000000, 0.0000317900000000 ] - [ 0.0010181700000000, 0.0000905800000000, 0.0003046800000000 ] - [ -0.0086969800000000, 0.0039071700000000, 0.0236581100000000 ] - [ -0.0106122400000000, -0.0158688100000000, -0.0065239900000000 ] - [ 0.0010486300000000, -0.0000884400000000, 0.0002358800000000 ] - [ 0.0016069400000000, 0.0001838900000000, 0.0000529900000000 ] - [ 0.0029532800000000, 0.0005024000000000, -0.0019741800000000 ] - [ -0.0017974400000000, 0.0004079700000000, 0.0041814100000000 ] - [ 0.0009153900000000, -0.0001729100000000, 0.0005577700000000 ] - [ 0.0014464600000000, 0.0002759600000000, 0.0019646100000000 ] - [ 0.0008619300000000, -0.0000420600000000, 0.0004430600000000 ] - [ 0.0008653800000000, 0.0000301800000000, 0.0004602200000000 ] - [ 0.0007756500000000, 0.0004517400000000, -0.0015806200000000 ] - [ 0.0183595400000000, 0.0011074300000000, 0.0064700000000000 ] - [ 0.0014924600000000, 0.0000446900000000, 0.0002404300000000 ] - [ 0.0014758400000000, -0.0000438400000000, 0.0002276600000000 ] - [ -0.0059511600000000, -0.0002204300000000, 0.0005709900000000 ] - [ 0.0008192500000000, 0.0003020300000000, 0.0002675200000000 ] - [ 0.0011140200000000, 0.0002499500000000, 0.0004308800000000 ] - [ 0.0012134300000000, -0.0002619400000000, 0.0004603400000000 ] - [ 0.0014224500000000, -0.0001774600000000, 0.0001110900000000 ] - [ -0.0252147500000000, 0.0289642300000000, -0.4546473700000000 ] - [ 0.0004157200000000, -0.0001339700000000, 0.0004687700000000 ] - [ 0.0003598400000000, 0.0000729800000000, 0.0004450100000000 ] - [ 0.0012499100000000, 0.0009290900000000, 0.0090011100000000 ] - [ 0.0008193000000000, 0.0000027600000000, 0.0011209900000000 ] - [ -0.0007149800000000, 0.0030268400000000, -0.0105218600000000 ] - [ 0.0008141500000000, -0.0017863500000000, 0.0053437400000000 ] - [ 0.0003797100000000, -0.0000493300000000, 0.0000441800000000 ] - [ 0.0007500200000000, 0.0004938200000000, 0.0009640900000000 ] - [ 0.0010000400000000, -0.0020420900000000, 0.0053629700000000 ] - [ -0.0015203600000000, -0.0030592900000000, -0.0089900200000000 ] - [ 0.0007577800000000, -0.0004963800000000, 0.0009742100000000 ] - [ 0.0005625500000000, 0.0000951500000000, 0.0013635200000000 ] - [ 0.0005620200000000, 0.0003556200000000, 0.0005776800000000 ] - [ 0.0005908600000000, -0.0003512700000000, 0.0006871500000000 ] - [ 0.0006286800000000, 0.0000921400000000, 0.0000910800000000 ] - [ 0.0346982100000000, 0.0740504500000000, 0.1783418600000000 ] - [ -0.0008158000000000, 0.0003398000000000, -0.0005919700000000 ] - [ -0.0007941900000000, -0.0003227900000000, -0.0005574700000000 ] - [ 0.0045334000000000, 0.0030736600000000, -0.0074388700000000 ] - [ -0.0005399300000000, 0.0001094800000000, -0.0000543000000000 ] - [ -0.0184176900000000, -0.0063503800000000, 0.0550681500000000 ] - [ 0.0054954500000000, -0.0003678800000000, -0.0095853300000000 ] - [ -0.0004445800000000, -0.0000715800000000, -0.0000645700000000 ] - [ -0.0002999700000000, 0.0002667900000000, -0.0003685100000000 ] - [ 0.0028496900000000, -0.0044913800000000, -0.0056780200000000 ] - [ 0.0038364400000000, -0.0861473800000000, 0.1951857300000000 ] - [ -0.0003498800000000, -0.0002423700000000, -0.0002881800000000 ] - [ -0.0009508000000000, -0.0003279600000000, -0.0003876300000000 ] - [ 0.0066938300000000, -0.0003128100000000, 0.0018631900000000 ] - [ -0.0022289600000000, -0.0014683900000000, -0.0035084500000000 ] - [ -0.0010977600000000, 0.0002131700000000, 0.0002438800000000 ] - [ -0.0029682800000000, 0.0002960200000000, 0.0036091700000000 ] - [ -0.0012628600000000, 0.0001867300000000, -0.0005370600000000 ] - [ 0.0000056600000000, -0.0005089000000000, -0.0006170600000000 ] - [ -0.0003792300000000, 0.0013826000000000, -0.0033036600000000 ] - [ -0.0007043400000000, -0.0000981400000000, -0.0004795100000000 ] - [ -0.0012993900000000, -0.0008182700000000, 0.0033744000000000 ] - [ -0.0016467800000000, 0.0009303600000000, -0.0052858400000000 ] - [ -0.0004130600000000, 0.0001575100000000, -0.0002455100000000 ] - [ -0.0011355900000000, -0.0000784900000000, -0.0005954000000000 ] - [ -0.0008010500000000, 0.0011202000000000, -0.0092730200000000 ] - [ 0.0053915300000000, 0.0018955000000000, 0.0076949800000000 ] - [ -0.0011482900000000, 0.0000791800000000, -0.0005912700000000 ] - [ 0.0010026000000000, 0.0013553200000000, -0.0019277600000000 ] - [ -0.0010990500000000, -0.0002029800000000, 0.0000186500000000 ] - [ -0.0011096300000000, 0.0002062100000000, 0.0000158300000000 ] - [ -0.0039650800000000, 0.0039487600000000, 0.0048052200000000 ] - [ -0.0030568200000000, -0.0022618800000000, 0.0016485000000000 ] - [ -0.0008603100000000, 0.0004109700000000, -0.0005660700000000 ] - [ -0.0008546200000000, -0.0004095900000000, -0.0005647800000000 ] - [ 0.0012218700000000, -0.0010804000000000, -0.0024391700000000 ] - [ -0.0012527100000000, -0.0002764200000000, -0.0007369100000000 ] - [ -0.0007275600000000, 0.0001777200000000, -0.0004677500000000 ] - [ -0.0006959500000000, -0.0001867500000000, -0.0005315000000000 ] - [ -0.0007018900000000, 0.0004071100000000, 0.0004972200000000 ] - [ -0.0008324100000000, 0.0000585000000000, -0.0005483200000000 ] - [ -0.0007553800000000, 0.0003130400000000, -0.0008277100000000 ] - [ -0.0010626700000000, -0.0001900900000000, -0.0003339600000000 ] - [ -0.0009091700000000, -0.0000758300000000, -0.0005922400000000 ] - [ -0.0004576500000000, -0.0002150400000000, -0.0006861700000000 ] - [ -0.0006500600000000, -0.0004166300000000, -0.0002879400000000 ] - [ -0.0006697400000000, 0.0004182400000000, -0.0003273500000000 ] - [ -0.0005945500000000, -0.0000191000000000, -0.0000508200000000 ]- atom: 25 displacement: [ 0.0022837764250829, 0.0000000000000000, -0.0097357262307563 ] forces: - [ -0.0009220600000000, -0.0000040600000000, -0.0006011400000000 ] - [ 0.0074202300000000, 0.0072975300000000, 0.0026446100000000 ] - [ -0.0059487700000000, -0.0061056800000000, -0.0265624900000000 ] - [ -0.0008115800000000, 0.0000791200000000, -0.0003150200000000 ] - [ -0.0014723100000000, 0.0000405900000000, -0.0002697200000000 ] - [ 0.0091452000000000, -0.0038770800000000, -0.0239447900000000 ] - [ 0.0110955500000000, 0.0156562000000000, 0.0063990900000000 ] - [ -0.0015034800000000, -0.0000457100000000, -0.0002011700000000 ] - [ -0.0016640300000000, 0.0003109600000000, -0.0003077100000000 ] - [ -0.0029351100000000, -0.0000024600000000, 0.0022037300000000 ] - [ 0.0018715200000000, -0.0009074300000000, -0.0039429300000000 ] - [ -0.0009637300000000, -0.0003266800000000, -0.0008070700000000 ] - [ -0.0009286200000000, -0.0003188200000000, -0.0022429400000000 ] - [ -0.0013849200000000, -0.0000010200000000, -0.0001595800000000 ] - [ -0.0013877800000000, 0.0000134700000000, -0.0001764600000000 ] - [ -0.0002559500000000, -0.0004069600000000, 0.0012909000000000 ] - [ -0.0188572800000000, -0.0010043700000000, -0.0064450900000000 ] - [ -0.0010412300000000, 0.0000893800000000, -0.0002760100000000 ] - [ -0.0010250600000000, -0.0000875500000000, -0.0002631200000000 ] - [ 0.0054890800000000, 0.0000829400000000, -0.0005475300000000 ] - [ -0.0008718500000000, 0.0001932000000000, -0.0005204100000000 ] - [ -0.0010648900000000, 0.0002493300000000, -0.0001811400000000 ] - [ -0.0011639600000000, -0.0002335200000000, -0.0002095600000000 ] - [ -0.0014744300000000, -0.0003218000000000, -0.0003606800000000 ] - [ 0.0289538800000000, -0.0137956400000000, 0.4524848600000000 ] - [ -0.0007823200000000, 0.0005258600000000, -0.0009759200000000 ] - [ -0.0007259900000000, -0.0004641200000000, -0.0009510300000000 ] - [ -0.0009022200000000, -0.0012754900000000, -0.0085233500000000 ] - [ -0.0007683400000000, 0.0003241800000000, -0.0010218200000000 ] - [ 0.0006232300000000, -0.0027459800000000, 0.0105055100000000 ] - [ -0.0008676500000000, 0.0014591900000000, -0.0054559300000000 ] - [ -0.0003257500000000, -0.0002757500000000, 0.0000704200000000 ] - [ -0.0003855500000000, -0.0001042300000000, -0.0004591600000000 ] - [ -0.0013727200000000, 0.0024479800000000, -0.0058898600000000 ] - [ 0.0011768100000000, 0.0026713700000000, 0.0084876500000000 ] - [ -0.0003930800000000, 0.0001060400000000, -0.0004695100000000 ] - [ -0.0005123200000000, 0.0002316700000000, -0.0012594800000000 ] - [ -0.0006146800000000, -0.0000297300000000, -0.0006837900000000 ] - [ -0.0006440500000000, 0.0000263900000000, -0.0007927800000000 ] - [ -0.0005750900000000, -0.0004185300000000, 0.0000134300000000 ] - [ -0.0395216100000000, -0.0793319700000000, -0.1862540800000000 ] - [ 0.0011548000000000, -0.0000824700000000, 0.0006056400000000 ] - [ 0.0011336800000000, 0.0000647300000000, 0.0005712300000000 ] - [ -0.0048919900000000, -0.0033433300000000, 0.0074675000000000 ] - [ 0.0011550500000000, -0.0002292500000000, -0.0000242900000000 ] - [ 0.0173163500000000, 0.0047971100000000, -0.0548603800000000 ] - [ -0.0061195200000000, 0.0004629800000000, 0.0096661800000000 ] - [ 0.0010594800000000, 0.0001911000000000, -0.0000149200000000 ] - [ 0.0008284200000000, 0.0003967600000000, 0.0006091000000000 ] - [ -0.0033778400000000, 0.0051610200000000, 0.0054389100000000 ] - [ -0.0028293600000000, 0.0779130800000000, -0.1849379900000000 ] - [ 0.0008785100000000, -0.0004213300000000, 0.0005287100000000 ] - [ 0.0006904000000000, 0.0002527400000000, 0.0007633200000000 ] - [ -0.0064897200000000, 0.0002349300000000, -0.0022840200000000 ] - [ 0.0024844100000000, 0.0015130500000000, 0.0031610900000000 ] - [ 0.0008415600000000, -0.0001363400000000, 0.0001233800000000 ] - [ 0.0030086000000000, 0.0000227900000000, -0.0036103000000000 ] - [ 0.0012392700000000, 0.0001319600000000, 0.0005345900000000 ] - [ -0.0000392800000000, 0.0001906400000000, 0.0006039900000000 ] - [ 0.0004009000000000, -0.0017081200000000, 0.0033218800000000 ] - [ 0.0008157800000000, -0.0004152900000000, 0.0004188700000000 ] - [ 0.0012299100000000, 0.0003385300000000, -0.0033326600000000 ] - [ 0.0015491300000000, -0.0004237700000000, 0.0053787700000000 ] - [ 0.0005235500000000, 0.0003548300000000, 0.0001800700000000 ] - [ 0.0007990900000000, 0.0003372200000000, 0.0005841100000000 ] - [ 0.0011646600000000, -0.0008527400000000, 0.0092524600000000 ] - [ -0.0050920400000000, -0.0021426200000000, -0.0076630500000000 ] - [ 0.0008118700000000, -0.0003372500000000, 0.0005793100000000 ] - [ -0.0003842600000000, -0.0014801400000000, 0.0018500500000000 ] - [ 0.0004863300000000, 0.0000841200000000, 0.0000604800000000 ] - [ 0.0004971400000000, -0.0000870000000000, 0.0000630400000000 ] - [ 0.0045836500000000, -0.0038456400000000, -0.0048866200000000 ] - [ 0.0035726200000000, 0.0029181700000000, -0.0014146600000000 ] - [ 0.0003333900000000, 0.0002521700000000, 0.0003265400000000 ] - [ 0.0003276600000000, -0.0002533500000000, 0.0003248800000000 ] - [ -0.0006893300000000, 0.0004179900000000, 0.0026855600000000 ] - [ 0.0009958400000000, 0.0001988000000000, 0.0011080200000000 ] - [ 0.0009878100000000, -0.0002538300000000, 0.0000957900000000 ] - [ 0.0009565300000000, 0.0002628400000000, 0.0001593700000000 ] - [ 0.0004411500000000, -0.0003318300000000, -0.0001226200000000 ] - [ 0.0008599400000000, 0.0002615200000000, 0.0005577000000000 ] - [ 0.0007302600000000, 0.0000058100000000, 0.0008215000000000 ] - [ 0.0010359300000000, -0.0001296500000000, 0.0003253500000000 ] - [ 0.0009377200000000, -0.0002437000000000, 0.0006013400000000 ] - [ 0.0005695800000000, -0.0002976800000000, 0.0006228700000000 ] - [ 0.0005405000000000, -0.0000960700000000, 0.0003515200000000 ] - [ 0.0005605300000000, 0.0000936600000000, 0.0003914400000000 ] - [ 0.0007042200000000, 0.0005320100000000, -0.0000120000000000 ]- atom: 29 displacement: [ 0.0099999865340544, 0.0000000000000000, -0.0000164109332381 ] forces: - [ 0.0007264300000000, 0.0011936500000000, 0.0014715600000000 ] - [ 0.0005356300000000, 0.0001421600000000, 0.0002407100000000 ] - [ 0.0013083000000000, 0.0006204200000000, 0.0005400700000000 ] - [ -0.0048940600000000, 0.0016230300000000, -0.0023781000000000 ] - [ 0.0004150700000000, 0.0002421500000000, 0.0023801500000000 ] - [ 0.0014592200000000, 0.0000556500000000, 0.0000752500000000 ] - [ 0.0017089700000000, -0.0000539800000000, 0.0004754000000000 ] - [ 0.0008391800000000, -0.0014386800000000, -0.0013792200000000 ] - [ -0.0054088700000000, -0.0074417900000000, -0.0018815600000000 ] - [ 0.0057070800000000, 0.0003751800000000, 0.0085592600000000 ] - [ -0.0020481900000000, 0.0014651900000000, -0.0025085800000000 ] - [ -0.0100083600000000, -0.0031674400000000, -0.0034669100000000 ] - [ 0.0014584800000000, -0.0000085700000000, 0.0001773200000000 ] - [ 0.0008707000000000, -0.0000612600000000, 0.0006161700000000 ] - [ 0.0009986500000000, 0.0000089100000000, 0.0003271600000000 ] - [ 0.0014531500000000, 0.0000054400000000, 0.0001972100000000 ] - [ 0.0010683700000000, 0.0000874800000000, 0.0002629900000000 ] - [ 0.0021621700000000, -0.0000111700000000, 0.0007505500000000 ] - [ 0.0011303000000000, -0.0000911600000000, -0.0001646200000000 ] - [ 0.0011555500000000, -0.0000924400000000, 0.0003088400000000 ] - [ 0.0011800900000000, 0.0002416000000000, 0.0002077600000000 ] - [ 0.0012170000000000, 0.0002524400000000, 0.0004401100000000 ] - [ 0.0012541100000000, -0.0002592100000000, 0.0004888500000000 ] - [ 0.0011890000000000, -0.0002413200000000, 0.0002198500000000 ] - [ 0.0006702800000000, 0.0004772900000000, 0.0011808300000000 ] - [ 0.0069250200000000, 0.0040940000000000, 0.0007764000000000 ] - [ -0.0008886700000000, -0.0005537400000000, 0.0004172100000000 ] - [ 0.0008999800000000, -0.0005660900000000, 0.0007838500000000 ] - [ -0.1765831400000000, 0.0154608300000000, -0.0950443200000000 ] - [ -0.0001328300000000, -0.0003428200000000, 0.0011179900000000 ] - [ 0.0062001300000000, -0.0028222900000000, -0.0011547100000000 ] - [ 0.0000856600000000, -0.0015073200000000, 0.0011263200000000 ] - [ 0.0007168600000000, 0.0006409200000000, 0.0009255500000000 ] - [ 0.0004227600000000, -0.0001114200000000, 0.0004927400000000 ] - [ 0.0004248300000000, 0.0001355800000000, 0.0005229600000000 ] - [ 0.0007663600000000, -0.0003503100000000, 0.0010105000000000 ] - [ 0.0006684100000000, -0.0000399100000000, 0.0007755600000000 ] - [ 0.0005963400000000, 0.0003529900000000, 0.0006900600000000 ] - [ 0.0006296800000000, -0.0003746900000000, 0.0006607700000000 ] - [ 0.0006653400000000, 0.0000383400000000, 0.0007874400000000 ] - [ -0.0010989300000000, -0.0000942300000000, -0.0006692100000000 ] - [ -0.0020486000000000, -0.0001083700000000, -0.0014670500000000 ] - [ 0.0000903000000000, 0.0001179700000000, 0.0003276000000000 ] - [ -0.0013431400000000, 0.0000913900000000, -0.0005579800000000 ] - [ 0.0020184300000000, -0.0027418200000000, 0.0001196100000000 ] - [ -0.0009564000000000, -0.0002613600000000, -0.0002388300000000 ] - [ -0.0013200800000000, 0.0001773900000000, 0.0002601700000000 ] - [ 0.0011371100000000, 0.0000812900000000, -0.0002777300000000 ] - [ 0.0007331300000000, 0.0007120100000000, -0.0005543800000000 ] - [ -0.0008720400000000, 0.0004693900000000, -0.0003908300000000 ] - [ -0.0008662100000000, -0.0003974300000000, -0.0007874000000000 ] - [ -0.0021042800000000, -0.0011924000000000, 0.0026537200000000 ] - [ 0.0580017200000000, 0.0251287300000000, 0.0341248900000000 ] - [ 0.0002307800000000, -0.0000443900000000, -0.0003285100000000 ] - [ -0.0020297900000000, -0.0001135500000000, -0.0004598400000000 ] - [ 0.0041918200000000, 0.0017000500000000, -0.0024433100000000 ] - [ 0.0009589000000000, -0.0002729400000000, -0.0005921100000000 ] - [ 0.0646841400000000, -0.0218248100000000, 0.0506592500000000 ] - [ 0.0039409700000000, -0.0023832100000000, -0.0012858300000000 ] - [ 0.0009106100000000, 0.0005963700000000, 0.0047966800000000 ] - [ 0.0461668300000000, -0.0104292200000000, 0.0068877200000000 ] - [ -0.0001292000000000, 0.0000275900000000, -0.0005445200000000 ] - [ -0.0005330400000000, 0.0017887000000000, 0.0007445700000000 ] - [ 0.0025056000000000, 0.0011615800000000, -0.0012659100000000 ] - [ -0.0008944900000000, -0.0001216200000000, -0.0010063000000000 ] - [ -0.0008651000000000, 0.0003411300000000, -0.0005858200000000 ] - [ -0.0008635400000000, -0.0003576300000000, -0.0006469700000000 ] - [ -0.0013233800000000, 0.0001280200000000, -0.0003422700000000 ] - [ -0.0005553400000000, 0.0000838200000000, -0.0000532600000000 ] - [ -0.0009718600000000, -0.0002895200000000, -0.0000172200000000 ] - [ -0.0013766600000000, 0.0000789800000000, 0.0000877900000000 ] - [ -0.0005277100000000, -0.0001069800000000, -0.0000722000000000 ] - [ -0.0003615400000000, 0.0002519800000000, -0.0003553300000000 ] - [ -0.0009504300000000, 0.0004423700000000, -0.0006830200000000 ] - [ -0.0008477000000000, -0.0003986700000000, -0.0004954000000000 ] - [ -0.0003736300000000, -0.0002439400000000, -0.0003528600000000 ] - [ -0.0010255700000000, -0.0002710500000000, -0.0001397200000000 ] - [ -0.0007403200000000, 0.0001951000000000, -0.0005688800000000 ] - [ -0.0007830100000000, -0.0002009700000000, -0.0004608400000000 ] - [ -0.0010198000000000, 0.0002706900000000, -0.0001509400000000 ] - [ -0.0009126300000000, 0.0000625100000000, -0.0006083100000000 ] - [ -0.0009544700000000, 0.0002577200000000, -0.0006112800000000 ] - [ -0.0009515200000000, -0.0002597400000000, -0.0006233900000000 ] - [ -0.0009394000000000, -0.0000592300000000, -0.0006131800000000 ] - [ -0.0005894700000000, -0.0000865200000000, -0.0003882900000000 ] - [ -0.0006805000000000, -0.0004098200000000, -0.0003387100000000 ] - [ -0.0007181600000000, 0.0004385400000000, -0.0003177800000000 ] - [ -0.0005873800000000, 0.0000884800000000, -0.0003959700000000 ]- atom: 29 displacement: [ -0.0099999865340544, 0.0000000000000000, 0.0000164109332381 ] forces: - [ -0.0003842300000000, -0.0012493700000000, -0.0017379600000000 ] - [ -0.0010498800000000, -0.0001828700000000, 0.0000655600000000 ] - [ -0.0018323800000000, -0.0005865900000000, -0.0002690300000000 ] - [ 0.0053469100000000, -0.0015508000000000, 0.0020314500000000 ] - [ -0.0009128600000000, -0.0001163600000000, -0.0023200800000000 ] - [ -0.0010059100000000, 0.0000787900000000, -0.0001043700000000 ] - [ -0.0012559500000000, -0.0000769200000000, -0.0005166900000000 ] - [ -0.0012892200000000, 0.0012635000000000, 0.0013894200000000 ] - [ 0.0053744800000000, 0.0079153000000000, 0.0017055200000000 ] - [ -0.0055909000000000, 0.0001151800000000, -0.0084122100000000 ] - [ 0.0021251100000000, -0.0020117500000000, 0.0028044700000000 ] - [ 0.0101165500000000, 0.0026893700000000, 0.0032408200000000 ] - [ -0.0009360800000000, -0.0000358400000000, -0.0004605800000000 ] - [ -0.0013937800000000, 0.0000176100000000, -0.0003292500000000 ] - [ -0.0015173000000000, 0.0000343700000000, -0.0000467800000000 ] - [ -0.0009304800000000, 0.0000379200000000, -0.0004806800000000 ] - [ -0.0015189900000000, 0.0000442000000000, -0.0002265500000000 ] - [ -0.0017003600000000, 0.0001446100000000, -0.0007735400000000 ] - [ -0.0006843300000000, -0.0000417600000000, 0.0001191600000000 ] - [ -0.0016091500000000, -0.0000421500000000, -0.0002750300000000 ] - [ -0.0012296600000000, 0.0002535300000000, -0.0004589800000000 ] - [ -0.0011661000000000, 0.0002469300000000, -0.0001899400000000 ] - [ -0.0012027500000000, -0.0002362900000000, -0.0002369500000000 ] - [ -0.0012380400000000, -0.0002581200000000, -0.0004700200000000 ] - [ -0.0002997900000000, -0.0000835000000000, -0.0006733200000000 ] - [ -0.0072437200000000, -0.0036132100000000, -0.0012097100000000 ] - [ 0.0005016500000000, 0.0001584900000000, -0.0009663200000000 ] - [ -0.0005386300000000, 0.0001789500000000, -0.0002778800000000 ] - [ 0.1769296300000000, -0.0167731300000000, 0.0959836300000000 ] - [ 0.0001057000000000, 0.0006757700000000, -0.0011686900000000 ] - [ -0.0063326400000000, 0.0025950000000000, 0.0009709600000000 ] - [ -0.0000278200000000, 0.0011740400000000, -0.0010037100000000 ] - [ -0.0003536400000000, -0.0002490900000000, -0.0004245900000000 ] - [ -0.0007884200000000, 0.0005018100000000, -0.0009988800000000 ] - [ -0.0007902200000000, -0.0005266800000000, -0.0010289200000000 ] - [ -0.0004005100000000, -0.0000369200000000, -0.0004991100000000 ] - [ -0.0006153600000000, 0.0003659800000000, -0.0006694900000000 ] - [ -0.0006486100000000, -0.0000275200000000, -0.0007948800000000 ] - [ -0.0006813200000000, 0.0000496600000000, -0.0007654000000000 ] - [ -0.0006124700000000, -0.0003637600000000, -0.0006808600000000 ] - [ 0.0007576400000000, 0.0003494700000000, 0.0006522400000000 ] - [ 0.0023887300000000, 0.0003577100000000, 0.0014554200000000 ] - [ 0.0002607700000000, -0.0003593300000000, -0.0002708200000000 ] - [ 0.0010070500000000, -0.0003486100000000, 0.0005448200000000 ] - [ -0.0013357800000000, 0.0025959500000000, -0.0002204500000000 ] - [ 0.0003354000000000, 0.0001426700000000, 0.0003214000000000 ] - [ 0.0007132200000000, -0.0000602700000000, -0.0001841600000000 ] - [ -0.0004947500000000, 0.0000384500000000, 0.0002285000000000 ] - [ -0.0001590600000000, -0.0000387100000000, 0.0008313700000000 ] - [ 0.0003480100000000, 0.0001922600000000, 0.0001460600000000 ] - [ 0.0003353200000000, -0.0002663100000000, 0.0005538100000000 ] - [ 0.0025667900000000, 0.0004951400000000, -0.0023884200000000 ] - [ -0.0589077400000000, -0.0253417700000000, -0.0338718800000000 ] - [ 0.0000199600000000, -0.0000145700000000, -0.0000889800000000 ] - [ 0.0022815100000000, 0.0001894000000000, 0.0001211700000000 ] - [ -0.0043913800000000, -0.0016194500000000, 0.0027749200000000 ] - [ -0.0009997600000000, 0.0006021400000000, 0.0005461700000000 ] - [ -0.0641215600000000, 0.0225301400000000, -0.0513115700000000 ] - [ -0.0040259600000000, 0.0020792000000000, 0.0012752600000000 ] - [ -0.0008198400000000, -0.0009399200000000, -0.0048499800000000 ] - [ -0.0462807700000000, 0.0112735600000000, -0.0069496600000000 ] - [ -0.0000119100000000, -0.0005471000000000, 0.0005748900000000 ] - [ 0.0004084700000000, -0.0013078200000000, -0.0006715400000000 ] - [ -0.0023989400000000, -0.0006476200000000, 0.0012092700000000 ] - [ 0.0005661800000000, 0.0003792100000000, 0.0009869300000000 ] - [ 0.0012033200000000, -0.0000841600000000, 0.0005980000000000 ] - [ 0.0012007500000000, 0.0001009700000000, 0.0006618900000000 ] - [ 0.0009796400000000, -0.0003816400000000, 0.0003315200000000 ] - [ 0.0011689700000000, -0.0002023100000000, -0.0000260400000000 ] - [ 0.0003622700000000, 0.0001710500000000, 0.0000970000000000 ] - [ 0.0007589500000000, 0.0000367900000000, -0.0000087700000000 ] - [ 0.0011399600000000, 0.0002254400000000, -0.0000070000000000 ] - [ 0.0008880900000000, 0.0004109100000000, 0.0005938800000000 ] - [ 0.0004227800000000, 0.0002204300000000, 0.0004397600000000 ] - [ 0.0003207300000000, -0.0002643300000000, 0.0002594500000000 ] - [ 0.0009005500000000, -0.0004191900000000, 0.0005924000000000 ] - [ 0.0007646900000000, 0.0001951400000000, 0.0005128700000000 ] - [ 0.0009994900000000, -0.0002700600000000, 0.0001935000000000 ] - [ 0.0010408300000000, 0.0002758100000000, 0.0000878300000000 ] - [ 0.0007601800000000, -0.0001950000000000, 0.0005241500000000 ] - [ 0.0009393700000000, 0.0002580100000000, 0.0006178200000000 ] - [ 0.0009263300000000, 0.0000623200000000, 0.0006019000000000 ] - [ 0.0009235000000000, -0.0000606900000000, 0.0006128100000000 ] - [ 0.0009661600000000, -0.0002606500000000, 0.0006222900000000 ] - [ 0.0006994200000000, -0.0004270600000000, 0.0003242700000000 ] - [ 0.0005700300000000, -0.0001040400000000, 0.0004018500000000 ] - [ 0.0006070200000000, 0.0000750700000000, 0.0003819900000000 ] - [ 0.0006968400000000, 0.0004249800000000, 0.0003312700000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0073148900000000, 0.0362312900000000, -0.0109528500000000 ] - [ -0.0007852200000000, -0.0006581700000000, -0.0002867400000000 ] - [ 0.0002867000000000, -0.0004234300000000, 0.0002358500000000 ] - [ 0.0032367700000000, 0.0006676200000000, 0.0009770400000000 ] - [ 0.0031042900000000, -0.0023165900000000, 0.0008949700000000 ] - [ -0.0001066200000000, 0.0000956100000000, -0.0000618100000000 ] - [ -0.0002714300000000, -0.0000218200000000, -0.0001336100000000 ] - [ -0.0031036700000000, 0.0002162500000000, 0.0011246900000000 ] - [ 0.0047932300000000, 0.0351038200000000, 0.0161099300000000 ] - [ -0.0072995400000000, -0.0073300400000000, -0.0022830000000000 ] - [ 0.0030990200000000, 0.0000364900000000, -0.0015795100000000 ] - [ -0.0087215700000000, -0.0013480400000000, 0.0078530600000000 ] - [ -0.0001175800000000, -0.0000265800000000, -0.0002424800000000 ] - [ -0.0006245800000000, -0.0000047200000000, -0.0000163400000000 ] - [ -0.0006664000000000, 0.0000299300000000, 0.0000916100000000 ] - [ -0.0001138400000000, 0.0000266200000000, -0.0002475300000000 ] - [ -0.0006381200000000, 0.0000592200000000, -0.0000583000000000 ] - [ -0.0002327400000000, 0.0001021100000000, -0.0002275300000000 ] - [ -0.0002049100000000, -0.0000952800000000, 0.0000417000000000 ] - [ -0.0006567400000000, -0.0000604000000000, -0.0000768900000000 ] - [ -0.0004045300000000, 0.0002491100000000, -0.0002299800000000 ] - [ -0.0003529900000000, 0.0002485200000000, 0.0000302900000000 ] - [ -0.0003611800000000, -0.0002444200000000, 0.0000052100000000 ] - [ -0.0004087200000000, -0.0002528900000000, -0.0002351900000000 ] - [ 0.0000761300000000, 0.0000134600000000, 0.0000627200000000 ] - [ 0.0029943700000000, 0.0006656200000000, -0.0024695700000000 ] - [ 0.0007569500000000, 0.0036597500000000, -0.0016852800000000 ] - [ -0.0000750400000000, -0.0001350900000000, 0.0000758400000000 ] - [ 0.0155533900000000, -0.4590655700000000, -0.0053832000000000 ] - [ 0.0004820000000000, 0.0046411000000000, 0.0013162400000000 ] - [ -0.0027158800000000, 0.0004468500000000, 0.0018280300000000 ] - [ 0.0013682600000000, -0.0048200200000000, 0.0022275700000000 ] - [ 0.0001259400000000, 0.0001569100000000, 0.0001698200000000 ] - [ -0.0003715400000000, 0.0002933300000000, -0.0004939600000000 ] - [ -0.0003749100000000, -0.0002993000000000, -0.0004910000000000 ] - [ -0.0001362500000000, -0.0000867900000000, -0.0000838200000000 ] - [ -0.0001766200000000, 0.0002278200000000, -0.0001752300000000 ] - [ -0.0002161900000000, 0.0001025300000000, -0.0002803400000000 ] - [ -0.0002383500000000, -0.0000953400000000, -0.0002822500000000 ] - [ -0.0001747200000000, -0.0002269300000000, -0.0001778300000000 ] - [ 0.0001314700000000, 0.0001947100000000, 0.0001723900000000 ] - [ -0.0004787400000000, 0.0003672000000000, 0.0018389300000000 ] - [ 0.0002591500000000, -0.0007828100000000, 0.0004788200000000 ] - [ 0.0002046900000000, -0.0002021700000000, 0.0001924600000000 ] - [ 0.0025619100000000, -0.0071613600000000, 0.0001733100000000 ] - [ -0.0000348600000000, 0.0001614700000000, 0.0000863500000000 ] - [ 0.0000587000000000, 0.0001662000000000, -0.0000960800000000 ] - [ -0.0009414600000000, -0.0022961600000000, -0.0020872600000000 ] - [ 0.0020916700000000, -0.0011083800000000, 0.0050478600000000 ] - [ -0.0000494800000000, 0.0003127900000000, 0.0001306300000000 ] - [ -0.0001671800000000, -0.0003065600000000, -0.0000597400000000 ] - [ 0.0009603300000000, 0.0009275800000000, -0.0014026300000000 ] - [ 0.0231010700000000, 0.0887847100000000, 0.0753391500000000 ] - [ -0.0001410600000000, -0.0005641900000000, -0.0008794600000000 ] - [ 0.0027861800000000, 0.0013202700000000, -0.0018459100000000 ] - [ 0.0009545800000000, -0.0017070600000000, -0.0050406400000000 ] - [ -0.0038016400000000, 0.0010065900000000, -0.0046556500000000 ] - [ -0.0240825600000000, 0.0887203700000000, -0.0759612400000000 ] - [ -0.0008650600000000, -0.0025045500000000, -0.0004978300000000 ] - [ 0.0014269600000000, 0.0026493200000000, 0.0006878600000000 ] - [ -0.0104535300000000, 0.2272744000000000, 0.0006624800000000 ] - [ 0.0017222200000000, -0.0024115100000000, 0.0026403200000000 ] - [ -0.0002624000000000, -0.0017811800000000, -0.0005111500000000 ] - [ -0.0001596400000000, 0.0031579700000000, -0.0024031200000000 ] - [ -0.0001049700000000, 0.0002384600000000, 0.0002387400000000 ] - [ 0.0005012000000000, 0.0000603300000000, 0.0001964300000000 ] - [ 0.0004902200000000, -0.0000606700000000, 0.0002089900000000 ] - [ 0.0002813400000000, -0.0001675600000000, 0.0002034500000000 ] - [ 0.0005788400000000, -0.0001034900000000, -0.0000340900000000 ] - [ -0.0000784300000000, -0.0000562200000000, 0.0000323800000000 ] - [ 0.0000125800000000, -0.0000412400000000, 0.0000730300000000 ] - [ 0.0005702100000000, 0.0001097500000000, -0.0000321000000000 ] - [ 0.0004618900000000, 0.0003568300000000, 0.0002671200000000 ] - [ -0.0000420500000000, 0.0003456300000000, 0.0000985600000000 ] - [ -0.0000857600000000, -0.0002882500000000, -0.0000691400000000 ] - [ 0.0004626300000000, -0.0003586300000000, 0.0002711600000000 ] - [ 0.0001538100000000, 0.0000348200000000, 0.0002911700000000 ] - [ 0.0003913300000000, -0.0001155000000000, -0.0000682800000000 ] - [ 0.0004233300000000, 0.0001105600000000, -0.0001010100000000 ] - [ 0.0001514000000000, -0.0000350300000000, 0.0002945000000000 ] - [ 0.0003044400000000, 0.0001899600000000, 0.0001955200000000 ] - [ 0.0002837500000000, 0.0001295600000000, 0.0001852700000000 ] - [ 0.0002814500000000, -0.0001286700000000, 0.0001891700000000 ] - [ 0.0003158600000000, -0.0001936700000000, 0.0002048900000000 ] - [ 0.0002577700000000, -0.0003112000000000, 0.0000810300000000 ] - [ 0.0001406500000000, -0.0002070500000000, 0.0001478400000000 ] - [ 0.0001584600000000, 0.0002005100000000, 0.0001420100000000 ] - [ 0.0002564300000000, 0.0003106100000000, 0.0000832200000000 ]- atom: 29 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0080696600000000, -0.0364373200000000, 0.0108738100000000 ] - [ 0.0002677500000000, 0.0006204600000000, 0.0005699300000000 ] - [ -0.0008113300000000, 0.0004739400000000, 0.0000461700000000 ] - [ -0.0027351400000000, -0.0006369800000000, -0.0012493600000000 ] - [ -0.0035662700000000, 0.0024730500000000, -0.0008670900000000 ] - [ 0.0005595400000000, 0.0000408600000000, 0.0000270500000000 ] - [ 0.0007251600000000, -0.0001127000000000, 0.0001004000000000 ] - [ 0.0026654200000000, -0.0003372700000000, -0.0011003200000000 ] - [ -0.0048649400000000, -0.0347889800000000, -0.0167021400000000 ] - [ 0.0073576700000000, 0.0078914300000000, 0.0025623100000000 ] - [ -0.0030603700000000, -0.0005229500000000, 0.0018376000000000 ] - [ 0.0086871200000000, 0.0008373200000000, -0.0081288000000000 ] - [ 0.0006409000000000, -0.0000179400000000, -0.0000400100000000 ] - [ 0.0001051600000000, -0.0000385500000000, 0.0002996300000000 ] - [ 0.0001470000000000, 0.0000140300000000, 0.0001913500000000 ] - [ 0.0006371400000000, 0.0000166600000000, -0.0000342500000000 ] - [ 0.0001883700000000, 0.0000749000000000, 0.0000930300000000 ] - [ 0.0006852500000000, 0.0000353800000000, 0.0001922900000000 ] - [ 0.0006591600000000, -0.0000382100000000, -0.0000759100000000 ] - [ 0.0002066100000000, -0.0000768800000000, 0.0001119200000000 ] - [ 0.0003564200000000, 0.0002462600000000, -0.0000208600000000 ] - [ 0.0004053400000000, 0.0002511600000000, 0.0002211500000000 ] - [ 0.0004132500000000, -0.0002511800000000, 0.0002464800000000 ] - [ 0.0003607200000000, -0.0002469200000000, -0.0000151700000000 ] - [ 0.0002889600000000, 0.0003790400000000, 0.0004447300000000 ] - [ -0.0033902800000000, -0.0003423900000000, 0.0019602300000000 ] - [ -0.0011315400000000, -0.0040915900000000, 0.0012028900000000 ] - [ 0.0004421400000000, -0.0002560500000000, 0.0004314900000000 ] - [ -0.0167002300000000, 0.4781192000000000, 0.0052739800000000 ] - [ -0.0005406000000000, -0.0043596300000000, -0.0014503800000000 ] - [ 0.0026947400000000, -0.0008072800000000, -0.0019390300000000 ] - [ -0.0013203200000000, 0.0045221800000000, -0.0021355800000000 ] - [ 0.0002387800000000, 0.0002335600000000, 0.0003383100000000 ] - [ 0.0000073300000000, 0.0000982000000000, -0.0000114000000000 ] - [ 0.0000104300000000, -0.0000922500000000, -0.0000146300000000 ] - [ 0.0005040900000000, -0.0003068200000000, 0.0005926600000000 ] - [ 0.0002300200000000, 0.0000985700000000, 0.0002819200000000 ] - [ 0.0001653100000000, 0.0002240900000000, 0.0001762200000000 ] - [ 0.0001872500000000, -0.0002304800000000, 0.0001783300000000 ] - [ 0.0002279000000000, -0.0000989800000000, 0.0002851000000000 ] - [ -0.0004720600000000, 0.0000570500000000, -0.0001904700000000 ] - [ 0.0008286300000000, -0.0001137500000000, -0.0018238100000000 ] - [ 0.0000790000000000, 0.0005338800000000, -0.0004724300000000 ] - [ -0.0005456800000000, -0.0000495000000000, -0.0002111300000000 ] - [ -0.0019595000000000, 0.0070850800000000, -0.0002535200000000 ] - [ -0.0005769000000000, -0.0002759600000000, -0.0000064600000000 ] - [ -0.0006716300000000, -0.0000553500000000, 0.0001765800000000 ] - [ 0.0015662200000000, 0.0024261900000000, 0.0020284100000000 ] - [ -0.0015761600000000, 0.0017974200000000, -0.0048565400000000 ] - [ -0.0004797300000000, 0.0003522700000000, -0.0003679100000000 ] - [ -0.0003592700000000, -0.0003570300000000, -0.0001753100000000 ] - [ -0.0004134300000000, -0.0015937200000000, 0.0016422900000000 ] - [ -0.0224784700000000, -0.0879040600000000, -0.0714304300000000 ] - [ 0.0004015500000000, 0.0004924400000000, 0.0005094600000000 ] - [ -0.0025493500000000, -0.0012531900000000, 0.0014683300000000 ] - [ -0.0012075800000000, 0.0018009600000000, 0.0054364900000000 ] - [ 0.0038602600000000, -0.0006488500000000, 0.0047219700000000 ] - [ 0.0229363400000000, -0.0878396600000000, 0.0728954600000000 ] - [ 0.0008319600000000, 0.0022038100000000, 0.0004877900000000 ] - [ -0.0014124800000000, -0.0029781900000000, -0.0006638000000000 ] - [ 0.0117987700000000, -0.2477925900000000, -0.0008646800000000 ] - [ -0.0018468900000000, 0.0019162400000000, -0.0026037300000000 ] - [ 0.0001612800000000, 0.0023135100000000, 0.0005747300000000 ] - [ 0.0002706300000000, -0.0026550700000000, 0.0023420300000000 ] - [ -0.0002358100000000, 0.0000128500000000, -0.0002568100000000 ] - [ -0.0001640600000000, 0.0001921900000000, -0.0001804500000000 ] - [ -0.0001521600000000, -0.0001918700000000, -0.0001920300000000 ] - [ -0.0006248500000000, -0.0000849400000000, -0.0002229700000000 ] - [ 0.0000316700000000, -0.0000101600000000, -0.0000461600000000 ] - [ -0.0005340100000000, -0.0000562300000000, 0.0000476700000000 ] - [ -0.0006238400000000, 0.0001555200000000, 0.0000065600000000 ] - [ 0.0000399600000000, 0.0000035700000000, -0.0000479900000000 ] - [ 0.0000639000000000, 0.0003070200000000, -0.0000325300000000 ] - [ -0.0004856900000000, 0.0003182500000000, -0.0003345500000000 ] - [ -0.0004412000000000, -0.0003760500000000, -0.0001665300000000 ] - [ 0.0000629100000000, -0.0003052000000000, -0.0000366300000000 ] - [ -0.0004135300000000, -0.0001105600000000, 0.0000884500000000 ] - [ -0.0001353800000000, 0.0000415000000000, -0.0003128200000000 ] - [ -0.0001676800000000, -0.0000363200000000, -0.0002798400000000 ] - [ -0.0004097400000000, 0.0001103300000000, 0.0000845300000000 ] - [ -0.0002779800000000, 0.0001321400000000, -0.0001816600000000 ] - [ -0.0003135100000000, 0.0001923500000000, -0.0002006400000000 ] - [ -0.0003113700000000, -0.0001935700000000, -0.0002056800000000 ] - [ -0.0002888200000000, -0.0001282500000000, -0.0001906700000000 ] - [ -0.0001499000000000, -0.0002071200000000, -0.0001450200000000 ] - [ -0.0002507600000000, -0.0003122800000000, -0.0000853200000000 ] - [ -0.0002683400000000, 0.0003180000000000, -0.0000784400000000 ] - [ -0.0001488500000000, 0.0002079400000000, -0.0001478600000000 ]- atom: 29 displacement: [ -0.0022837764250829, 0.0000000000000000, 0.0097357262307563 ] forces: - [ 0.0060035400000000, 0.0147488900000000, -0.0082507400000000 ] - [ 0.0004508400000000, 0.0007765700000000, 0.0024129400000000 ] - [ 0.0008091500000000, 0.0011385200000000, -0.0013128200000000 ] - [ -0.0075009700000000, -0.0001060200000000, 0.0073084300000000 ] - [ 0.0061882800000000, -0.0001446800000000, 0.0038850600000000 ] - [ 0.0010413900000000, 0.0000957400000000, 0.0004272400000000 ] - [ 0.0018170200000000, -0.0000846900000000, 0.0000804100000000 ] - [ -0.0020854100000000, 0.0021576800000000, -0.0002706700000000 ] - [ -0.0076975100000000, -0.0109819800000000, 0.0028129300000000 ] - [ 0.0160826700000000, 0.0050536600000000, 0.0111542200000000 ] - [ -0.0055402500000000, -0.0021626200000000, 0.0001983200000000 ] - [ -0.0176301700000000, 0.0029368200000000, 0.0232054600000000 ] - [ 0.0012989000000000, -0.0000050800000000, 0.0001663500000000 ] - [ 0.0008600900000000, -0.0000306400000000, 0.0004281700000000 ] - [ 0.0007016200000000, 0.0000328600000000, 0.0004302000000000 ] - [ 0.0013255400000000, 0.0000121400000000, 0.0001286400000000 ] - [ 0.0009701000000000, 0.0000905800000000, 0.0003276400000000 ] - [ 0.0020005900000000, 0.0000486900000000, 0.0000658800000000 ] - [ 0.0010000100000000, -0.0000237000000000, 0.0005238000000000 ] - [ 0.0009356300000000, -0.0000845500000000, 0.0001847900000000 ] - [ 0.0010397600000000, 0.0002405000000000, 0.0001731500000000 ] - [ 0.0010815500000000, 0.0002541800000000, 0.0004529600000000 ] - [ 0.0010992600000000, -0.0002557500000000, 0.0003944400000000 ] - [ 0.0010396200000000, -0.0002441600000000, 0.0001732300000000 ] - [ 0.0008920600000000, 0.0008173500000000, 0.0013048000000000 ] - [ -0.0009036600000000, -0.0025753800000000, -0.0107392400000000 ] - [ 0.0002719100000000, -0.0001076100000000, 0.0050485000000000 ] - [ 0.0005194900000000, -0.0001970600000000, 0.0002339100000000 ] - [ -0.0528328800000000, -0.0151809000000000, -0.4037482100000000 ] - [ 0.0011260800000000, -0.0010679900000000, 0.0067397600000000 ] - [ -0.0025099300000000, 0.0023101300000000, -0.0138742600000000 ] - [ 0.0010668500000000, -0.0020078400000000, 0.0083931600000000 ] - [ 0.0008814300000000, 0.0006474400000000, 0.0016009000000000 ] - [ 0.0003143500000000, -0.0000808800000000, 0.0003570100000000 ] - [ 0.0003856500000000, 0.0000885500000000, 0.0004760800000000 ] - [ 0.0005051400000000, -0.0003120000000000, 0.0002270900000000 ] - [ 0.0005844500000000, -0.0000125700000000, 0.0006926200000000 ] - [ 0.0005553000000000, 0.0003418100000000, 0.0006278500000000 ] - [ 0.0005188000000000, -0.0003380100000000, 0.0005498800000000 ] - [ 0.0005964100000000, 0.0000163200000000, 0.0006966800000000 ] - [ -0.0010768200000000, -0.0001900100000000, -0.0008529900000000 ] - [ -0.0036098300000000, -0.0001927000000000, 0.0040074200000000 ] - [ -0.0000589400000000, -0.0011314200000000, -0.0030936500000000 ] - [ -0.0011763500000000, -0.0000552500000000, -0.0001797200000000 ] - [ -0.0026804000000000, -0.0009927200000000, 0.0062334500000000 ] - [ -0.0014273400000000, -0.0004888800000000, -0.0002535000000000 ] - [ -0.0007402500000000, -0.0001192500000000, 0.0004442500000000 ] - [ 0.0014192600000000, -0.0005974100000000, -0.0046812800000000 ] - [ -0.0017307000000000, -0.0007161700000000, -0.0033047100000000 ] - [ -0.0003223500000000, 0.0002742100000000, -0.0007258500000000 ] - [ -0.0010472700000000, -0.0005087800000000, -0.0003150000000000 ] - [ 0.0059563700000000, 0.0009358000000000, 0.0030984500000000 ] - [ 0.0229454700000000, 0.0701446200000000, 0.1685100500000000 ] - [ 0.0009540200000000, 0.0013338400000000, -0.0045952100000000 ] - [ -0.0058650600000000, -0.0003329500000000, 0.0071810700000000 ] - [ 0.0041212800000000, 0.0031444600000000, -0.0068443900000000 ] - [ -0.0022646400000000, -0.0001406200000000, -0.0054614700000000 ] - [ 0.0347114000000000, -0.0650312900000000, 0.1597670600000000 ] - [ 0.0036258200000000, -0.0038503800000000, -0.0057709500000000 ] - [ 0.0100770900000000, -0.0004556600000000, 0.0047782800000000 ] - [ -0.0019966000000000, 0.0019828000000000, 0.0549798800000000 ] - [ -0.0019247100000000, 0.0003002400000000, -0.0050763700000000 ] - [ 0.0002267800000000, -0.0002106000000000, 0.0038958400000000 ] - [ 0.0022278900000000, 0.0018365400000000, -0.0069278500000000 ] - [ -0.0016685600000000, -0.0002731800000000, -0.0009601800000000 ] - [ -0.0006539000000000, 0.0003121200000000, -0.0005483400000000 ] - [ -0.0008263400000000, -0.0003284500000000, -0.0005342900000000 ] - [ -0.0004635000000000, -0.0002121700000000, -0.0001343200000000 ] - [ -0.0004219500000000, 0.0000628000000000, -0.0000453400000000 ] - [ -0.0010387000000000, -0.0003712000000000, -0.0001843400000000 ] - [ -0.0011314000000000, -0.0000453500000000, 0.0002847800000000 ] - [ -0.0004603500000000, -0.0000858300000000, -0.0000714100000000 ] - [ -0.0002950200000000, 0.0002653600000000, -0.0003334100000000 ] - [ -0.0009075100000000, 0.0005318000000000, -0.0002737100000000 ] - [ -0.0007303200000000, -0.0003157800000000, -0.0008471100000000 ] - [ -0.0002875100000000, -0.0002497800000000, -0.0002620500000000 ] - [ -0.0009083400000000, -0.0002432700000000, -0.0001121800000000 ] - [ -0.0007063600000000, 0.0001631200000000, -0.0004729400000000 ] - [ -0.0006085800000000, -0.0001757900000000, -0.0004740200000000 ] - [ -0.0009235300000000, 0.0002426400000000, -0.0001000500000000 ] - [ -0.0008151300000000, 0.0000662100000000, -0.0005598000000000 ] - [ -0.0008349200000000, 0.0002477500000000, -0.0005450200000000 ] - [ -0.0008467800000000, -0.0002461300000000, -0.0005428400000000 ] - [ -0.0008111000000000, -0.0000799700000000, -0.0005144300000000 ] - [ -0.0005063500000000, -0.0001102700000000, -0.0003498900000000 ] - [ -0.0006355200000000, -0.0004056700000000, -0.0002995700000000 ] - [ -0.0006092200000000, 0.0004024200000000, -0.0002715900000000 ] - [ -0.0005159300000000, 0.0001059100000000, -0.0003473100000000 ]- atom: 29 displacement: [ 0.0022837764250829, 0.0000000000000000, -0.0097357262307563 ] forces: - [ -0.0054543100000000, -0.0147279000000000, 0.0079044500000000 ] - [ -0.0009755900000000, -0.0008161000000000, -0.0021220500000000 ] - [ -0.0013254700000000, -0.0010965400000000, 0.0015928200000000 ] - [ 0.0080693400000000, 0.0001752300000000, -0.0076100200000000 ] - [ -0.0066328500000000, 0.0002773300000000, -0.0038575700000000 ] - [ -0.0005903000000000, 0.0000385200000000, -0.0004618500000000 ] - [ -0.0013645500000000, -0.0000459700000000, -0.0001161100000000 ] - [ 0.0016302200000000, -0.0023106800000000, 0.0003191800000000 ] - [ 0.0075867900000000, 0.0114950600000000, -0.0030148200000000 ] - [ -0.0161324700000000, -0.0045161100000000, -0.0109334400000000 ] - [ 0.0055770500000000, 0.0016446700000000, 0.0000390000000000 ] - [ 0.0174087500000000, -0.0033377300000000, -0.0232231700000000 ] - [ -0.0007776000000000, -0.0000394300000000, -0.0004505600000000 ] - [ -0.0013825200000000, -0.0000123900000000, -0.0001449400000000 ] - [ -0.0012231100000000, 0.0000111600000000, -0.0001461300000000 ] - [ -0.0008041800000000, 0.0000311300000000, -0.0004123800000000 ] - [ -0.0014232400000000, 0.0000407700000000, -0.0002923500000000 ] - [ -0.0015510300000000, 0.0000857200000000, -0.0001015500000000 ] - [ -0.0005458100000000, -0.0001080000000000, -0.0005591100000000 ] - [ -0.0013894400000000, -0.0000498700000000, -0.0001501400000000 ] - [ -0.0010904600000000, 0.0002545300000000, -0.0004244400000000 ] - [ -0.0010310400000000, 0.0002450600000000, -0.0002020000000000 ] - [ -0.0010494100000000, -0.0002395700000000, -0.0001436100000000 ] - [ -0.0010902000000000, -0.0002553300000000, -0.0004239400000000 ] - [ -0.0005263300000000, -0.0004268000000000, -0.0007971400000000 ] - [ 0.0004952800000000, 0.0030014700000000, 0.0103012000000000 ] - [ -0.0006375500000000, -0.0002673800000000, -0.0055712500000000 ] - [ -0.0001551800000000, -0.0001920100000000, 0.0002684900000000 ] - [ 0.0538967400000000, 0.0025551000000000, 0.4032838200000000 ] - [ -0.0011767400000000, 0.0013924000000000, -0.0068323200000000 ] - [ 0.0024685500000000, -0.0025933400000000, 0.0136776900000000 ] - [ -0.0010096000000000, 0.0016266200000000, -0.0082751200000000 ] - [ -0.0005164300000000, -0.0002581300000000, -0.0010968000000000 ] - [ -0.0006802300000000, 0.0004719600000000, -0.0008631500000000 ] - [ -0.0007515400000000, -0.0004798000000000, -0.0009822300000000 ] - [ -0.0001404400000000, -0.0000790000000000, 0.0002814300000000 ] - [ -0.0005318900000000, 0.0003393100000000, -0.0005871900000000 ] - [ -0.0006077400000000, -0.0000157600000000, -0.0007336000000000 ] - [ -0.0005716200000000, 0.0000129700000000, -0.0006550500000000 ] - [ -0.0005440800000000, -0.0003424100000000, -0.0005908600000000 ] - [ 0.0007392300000000, 0.0004476600000000, 0.0008391600000000 ] - [ 0.0039567600000000, 0.0004482300000000, -0.0040079400000000 ] - [ 0.0003944700000000, 0.0008744500000000, 0.0031176100000000 ] - [ 0.0008386300000000, -0.0002031500000000, 0.0001686800000000 ] - [ 0.0033315600000000, 0.0008248200000000, -0.0063256300000000 ] - [ 0.0008134900000000, 0.0003694900000000, 0.0003318600000000 ] - [ 0.0001278800000000, 0.0002374200000000, -0.0003644200000000 ] - [ -0.0008184900000000, 0.0007062900000000, 0.0046351500000000 ] - [ 0.0022788100000000, 0.0013983500000000, 0.0035946100000000 ] - [ -0.0002042700000000, 0.0003885000000000, 0.0004846700000000 ] - [ 0.0005185800000000, -0.0001532600000000, 0.0000746000000000 ] - [ -0.0054757000000000, -0.0016200000000000, -0.0029021500000000 ] - [ -0.0199434500000000, -0.0642962800000000, -0.1602447100000000 ] - [ -0.0006892000000000, -0.0014031200000000, 0.0042020600000000 ] - [ 0.0061197000000000, 0.0004084300000000, -0.0075319600000000 ] - [ -0.0043666500000000, -0.0030602900000000, 0.0071830000000000 ] - [ 0.0022682700000000, 0.0005038100000000, 0.0054362100000000 ] - [ -0.0386510400000000, 0.0706080200000000, -0.1672825800000000 ] - [ -0.0036550300000000, 0.0035240200000000, 0.0057634700000000 ] - [ -0.0099929000000000, 0.0001208900000000, -0.0047250400000000 ] - [ 0.0020150900000000, -0.0009642700000000, -0.0549699300000000 ] - [ 0.0018009300000000, -0.0008040000000000, 0.0050967600000000 ] - [ -0.0003465200000000, 0.0007037300000000, -0.0038138200000000 ] - [ -0.0021229600000000, -0.0012942700000000, 0.0068474200000000 ] - [ 0.0013305400000000, 0.0005328400000000, 0.0009504400000000 ] - [ 0.0009923400000000, -0.0000540600000000, 0.0005604100000000 ] - [ 0.0011647100000000, 0.0000703000000000, 0.0005476200000000 ] - [ 0.0001248700000000, -0.0000438000000000, 0.0001191500000000 ] - [ 0.0010368300000000, -0.0001830200000000, -0.0000337500000000 ] - [ 0.0004248200000000, 0.0002525200000000, 0.0002642700000000 ] - [ 0.0005190600000000, 0.0001656100000000, -0.0002071200000000 ] - [ 0.0010747900000000, 0.0002056200000000, -0.0000077800000000 ] - [ 0.0008230500000000, 0.0003973000000000, 0.0005742500000000 ] - [ 0.0003808000000000, 0.0001303300000000, 0.0000322100000000 ] - [ 0.0002022500000000, -0.0003467500000000, 0.0006066100000000 ] - [ 0.0008156500000000, -0.0004130500000000, 0.0005034700000000 ] - [ 0.0006487000000000, 0.0001670000000000, 0.0004848200000000 ] - [ 0.0009654300000000, -0.0002389500000000, 0.0001000100000000 ] - [ 0.0008676700000000, 0.0002515100000000, 0.0001006300000000 ] - [ 0.0006650900000000, -0.0001666100000000, 0.0004727500000000 ] - [ 0.0008419400000000, 0.0002538800000000, 0.0005689900000000 ] - [ 0.0008081900000000, 0.0000717200000000, 0.0005368200000000 ] - [ 0.0008201800000000, -0.0000736800000000, 0.0005337000000000 ] - [ 0.0008386700000000, -0.0002397100000000, 0.0005236900000000 ] - [ 0.0006168700000000, -0.0004026600000000, 0.0002868500000000 ] - [ 0.0005253100000000, -0.0001075000000000, 0.0003627200000000 ] - [ 0.0004992100000000, 0.0001100000000000, 0.0003351500000000 ] - [ 0.0006260800000000, 0.0004069600000000, 0.0002837900000000 ]- atom: 41 displacement: [ 0.0099999865340544, 0.0000000000000000, -0.0000164109332381 ] forces: - [ -0.0016284000000000, -0.0000352200000000, -0.0006289500000000 ] - [ -0.0012480400000000, -0.0008803600000000, 0.0018034100000000 ] - [ -0.0011093900000000, -0.0003675900000000, -0.0014097200000000 ] - [ -0.0017061900000000, 0.0000512200000000, -0.0007178300000000 ] - [ -0.0023832700000000, 0.0000246700000000, -0.0003920700000000 ] - [ 0.0219420700000000, 0.0021021800000000, -0.0155322100000000 ] - [ 0.0124555800000000, -0.0009649500000000, 0.0014793000000000 ] - [ -0.0023848100000000, -0.0000244300000000, -0.0004321700000000 ] - [ -0.0020360300000000, 0.0003308800000000, -0.0009275500000000 ] - [ -0.0012082800000000, 0.0003209300000000, -0.0014969300000000 ] - [ -0.0023527700000000, -0.0001560900000000, 0.0015785100000000 ] - [ -0.0018303500000000, -0.0001592600000000, -0.0003271200000000 ] - [ -0.0005716100000000, -0.0003826100000000, -0.0034191600000000 ] - [ -0.0021964200000000, 0.0000139400000000, -0.0003773400000000 ] - [ -0.0021769300000000, 0.0000082300000000, -0.0004007600000000 ] - [ -0.0022490500000000, -0.0008133700000000, 0.0025204200000000 ] - [ 0.0397478800000000, 0.0026309700000000, 0.0057832300000000 ] - [ -0.0019301300000000, 0.0001058600000000, -0.0004467100000000 ] - [ -0.0019302100000000, -0.0001049300000000, -0.0004499900000000 ] - [ 0.0051560200000000, -0.0003582600000000, 0.0022832800000000 ] - [ -0.0015852800000000, 0.0001731100000000, -0.0003871800000000 ] - [ -0.0018195100000000, 0.0002610800000000, -0.0003272500000000 ] - [ -0.0020355200000000, -0.0002101200000000, -0.0005242700000000 ] - [ -0.0024865400000000, -0.0003916700000000, -0.0009919900000000 ] - [ 0.0726276600000000, 0.0352913400000000, 0.0553153500000000 ] - [ -0.0011488900000000, 0.0006974900000000, -0.0014905500000000 ] - [ -0.0011779600000000, -0.0007207700000000, -0.0014753900000000 ] - [ 0.0034661700000000, -0.0022792700000000, 0.0058773000000000 ] - [ -0.0009020100000000, 0.0004629600000000, -0.0010955900000000 ] - [ -0.0022549000000000, 0.0008220800000000, -0.0044841300000000 ] - [ -0.0001090900000000, -0.0000735900000000, -0.0002909600000000 ] - [ -0.0011502800000000, -0.0005372500000000, -0.0012575500000000 ] - [ -0.0007987200000000, -0.0003166800000000, -0.0009682700000000 ] - [ -0.0011759200000000, 0.0032109200000000, -0.0015030200000000 ] - [ 0.0041151500000000, 0.0062131100000000, 0.0061217000000000 ] - [ -0.0007956700000000, 0.0003201100000000, -0.0009807700000000 ] - [ -0.0007067700000000, 0.0002266000000000, -0.0016578200000000 ] - [ -0.0010593700000000, -0.0001698500000000, -0.0011383200000000 ] - [ -0.0010579000000000, 0.0001590600000000, -0.0013143400000000 ] - [ -0.0011238600000000, -0.0006150300000000, -0.0005194600000000 ] - [ -0.1317024200000000, -0.0540900800000000, -0.0812328200000000 ] - [ 0.0018272600000000, -0.0002212400000000, 0.0010093000000000 ] - [ 0.0018445300000000, 0.0002256300000000, 0.0010140000000000 ] - [ -0.0063902900000000, 0.0012093400000000, -0.0035766500000000 ] - [ 0.0016518200000000, -0.0003101400000000, 0.0000155300000000 ] - [ -0.0103474900000000, 0.0189028300000000, 0.0136681700000000 ] - [ -0.0024567000000000, 0.0006508200000000, -0.0025627100000000 ] - [ 0.0017001700000000, 0.0003148200000000, -0.0000140600000000 ] - [ 0.0012915300000000, 0.0004733700000000, 0.0008641100000000 ] - [ -0.0016595600000000, -0.0027867800000000, -0.0071302000000000 ] - [ -0.0129059700000000, -0.0008441600000000, 0.0170139200000000 ] - [ 0.0012757600000000, -0.0004636200000000, 0.0009076900000000 ] - [ 0.0012295700000000, 0.0003116700000000, 0.0006844600000000 ] - [ 0.0073157200000000, 0.0010292900000000, 0.0002197700000000 ] - [ 0.0000886600000000, 0.0001363500000000, 0.0005396400000000 ] - [ 0.0013456300000000, -0.0003655900000000, 0.0007918700000000 ] - [ 0.0014139200000000, 0.0006842400000000, 0.0025086700000000 ] - [ 0.0013144300000000, -0.0000564800000000, 0.0011274100000000 ] - [ 0.0018712600000000, -0.0001488300000000, 0.0008356900000000 ] - [ 0.0011112400000000, 0.0001599100000000, -0.0000295900000000 ] - [ 0.0010378400000000, -0.0005013300000000, 0.0005927100000000 ] - [ 0.0012586900000000, -0.0007551000000000, 0.0011281000000000 ] - [ 0.0001909400000000, 0.0002195800000000, -0.0000993300000000 ] - [ 0.0011553900000000, 0.0005714800000000, 0.0005070700000000 ] - [ 0.0015019100000000, 0.0004788600000000, 0.0009896800000000 ] - [ -0.0036289200000000, -0.0018829000000000, 0.0140946300000000 ] - [ -0.0052497000000000, -0.0006071500000000, -0.0076181400000000 ] - [ 0.0014931500000000, -0.0004814100000000, 0.0010005500000000 ] - [ -0.0009206400000000, -0.0011543800000000, 0.0009555200000000 ] - [ 0.0010648400000000, 0.0001912300000000, 0.0000711900000000 ] - [ 0.0010601900000000, -0.0001978900000000, 0.0000840400000000 ] - [ 0.0102690500000000, -0.0080542100000000, -0.0054598700000000 ] - [ 0.0041661200000000, 0.0031669600000000, 0.0011172400000000 ] - [ 0.0007553500000000, 0.0001991800000000, 0.0006482600000000 ] - [ 0.0007524500000000, -0.0001997000000000, 0.0006462500000000 ] - [ 0.0001793400000000, 0.0000906300000000, 0.0009635200000000 ] - [ 0.0012374100000000, 0.0003738600000000, 0.0018454400000000 ] - [ 0.0016120200000000, -0.0004095200000000, 0.0002921400000000 ] - [ 0.0015273400000000, 0.0004166600000000, 0.0003947800000000 ] - [ 0.0013890600000000, -0.0006930600000000, -0.0004310900000000 ] - [ 0.0015096600000000, 0.0003163000000000, 0.0009078900000000 ] - [ 0.0012571000000000, -0.0000035800000000, 0.0010843400000000 ] - [ 0.0017941800000000, -0.0000425800000000, 0.0008702700000000 ] - [ 0.0015497200000000, -0.0003264300000000, 0.0010850800000000 ] - [ 0.0007483700000000, -0.0002657800000000, 0.0008108000000000 ] - [ 0.0009796700000000, 0.0000172300000000, 0.0005655200000000 ] - [ 0.0009836100000000, -0.0000120300000000, 0.0006607100000000 ] - [ 0.0013263900000000, 0.0008682900000000, 0.0002413300000000 ]- atom: 41 displacement: [ -0.0099999865340544, 0.0000000000000000, 0.0000164109332381 ] forces: - [ 0.0021534100000000, -0.0000086900000000, 0.0003462700000000 ] - [ 0.0007551300000000, 0.0008404100000000, -0.0015378900000000 ] - [ 0.0006022300000000, 0.0004228100000000, 0.0017349700000000 ] - [ 0.0022309600000000, -0.0000083400000000, 0.0004342100000000 ] - [ 0.0019340500000000, 0.0001063000000000, 0.0004282700000000 ] - [ -0.0216474500000000, -0.0020234300000000, 0.0151187600000000 ] - [ -0.0120699400000000, 0.0008310900000000, -0.0015033200000000 ] - [ 0.0019353800000000, -0.0001096000000000, 0.0004676300000000 ] - [ 0.0019900200000000, 0.0001643100000000, 0.0006760400000000 ] - [ 0.0012790400000000, 0.0001818400000000, 0.0017417800000000 ] - [ 0.0023983600000000, -0.0003373100000000, -0.0013084700000000 ] - [ 0.0017832800000000, -0.0003398400000000, 0.0000799700000000 ] - [ 0.0010901400000000, 0.0003404300000000, 0.0031511400000000 ] - [ 0.0016779900000000, -0.0000571400000000, 0.0006617700000000 ] - [ 0.0016586500000000, 0.0000354700000000, 0.0006851300000000 ] - [ 0.0027816400000000, 0.0008652400000000, -0.0028227900000000 ] - [ -0.0432314200000000, -0.0027039800000000, -0.0068604400000000 ] - [ 0.0023866600000000, 0.0000278100000000, 0.0004119900000000 ] - [ 0.0023862400000000, -0.0000263200000000, 0.0004152300000000 ] - [ -0.0056210200000000, 0.0002224600000000, -0.0022609800000000 ] - [ 0.0015370700000000, 0.0003225200000000, 0.0001333500000000 ] - [ 0.0018730900000000, 0.0002380900000000, 0.0005776100000000 ] - [ 0.0020904300000000, -0.0002857600000000, 0.0007768600000000 ] - [ 0.0024406400000000, -0.0001065700000000, 0.0007468000000000 ] - [ -0.0732526900000000, -0.0346327900000000, -0.0544272800000000 ] - [ 0.0007856400000000, -0.0003074000000000, 0.0009886500000000 ] - [ 0.0008146400000000, 0.0003309900000000, 0.0009738100000000 ] - [ -0.0031040900000000, 0.0018902000000000, -0.0053732400000000 ] - [ 0.0009575100000000, -0.0001367700000000, 0.0012048000000000 ] - [ 0.0021907400000000, -0.0004880000000000, 0.0043416800000000 ] - [ 0.0000616100000000, -0.0002545700000000, 0.0002017300000000 ] - [ 0.0012037900000000, 0.0002101700000000, 0.0013656900000000 ] - [ 0.0011645900000000, 0.0007070900000000, 0.0014739200000000 ] - [ 0.0008064200000000, -0.0027906100000000, 0.0009519600000000 ] - [ -0.0045155300000000, -0.0066357400000000, -0.0066411000000000 ] - [ 0.0011618500000000, -0.0007116800000000, 0.0014863600000000 ] - [ 0.0007580700000000, 0.0000994900000000, 0.0017648500000000 ] - [ 0.0010088300000000, 0.0004974100000000, 0.0010335500000000 ] - [ 0.0010065100000000, -0.0004854800000000, 0.0012104500000000 ] - [ 0.0011814000000000, 0.0002874300000000, 0.0006272100000000 ] - [ 0.1360165200000000, 0.0543561700000000, 0.0826357400000000 ] - [ -0.0014939200000000, 0.0004827000000000, -0.0010009000000000 ] - [ -0.0015105800000000, -0.0004876400000000, -0.0010051000000000 ] - [ 0.0060673200000000, -0.0014660400000000, 0.0035624300000000 ] - [ -0.0010396900000000, 0.0001885100000000, -0.0000945200000000 ] - [ 0.0094985700000000, -0.0190338300000000, -0.0136083200000000 ] - [ 0.0018569200000000, -0.0005210300000000, 0.0026103800000000 ] - [ -0.0010873900000000, -0.0001935200000000, -0.0000655600000000 ] - [ -0.0007651000000000, 0.0001895800000000, -0.0006236100000000 ] - [ 0.0011279500000000, 0.0034226400000000, 0.0068663700000000 ] - [ 0.0122298600000000, 0.0001262900000000, -0.0174026900000000 ] - [ -0.0007497900000000, -0.0001993400000000, -0.0006667500000000 ] - [ -0.0014935400000000, -0.0003901800000000, -0.0003165600000000 ] - [ -0.0069432400000000, -0.0010771500000000, -0.0005934000000000 ] - [ 0.0001594600000000, -0.0000678200000000, -0.0009281300000000 ] - [ -0.0016087000000000, 0.0004437800000000, -0.0004227000000000 ] - [ -0.0013966300000000, -0.0003608200000000, -0.0024878500000000 ] - [ -0.0013455900000000, 0.0003745700000000, -0.0011355200000000 ] - [ -0.0018955600000000, -0.0001727200000000, -0.0008465600000000 ] - [ -0.0010885200000000, -0.0004730300000000, 0.0000230700000000 ] - [ -0.0009313300000000, -0.0000090600000000, -0.0006566200000000 ] - [ -0.0013662200000000, 0.0002291800000000, -0.0010527300000000 ] - [ -0.0003077700000000, 0.0002922400000000, 0.0001471100000000 ] - [ -0.0010476500000000, -0.0000602400000000, -0.0005708700000000 ] - [ -0.0018417300000000, -0.0002180800000000, -0.0010015900000000 ] - [ 0.0040283100000000, 0.0021232300000000, -0.0141737700000000 ] - [ 0.0056043600000000, 0.0003451600000000, 0.0076689000000000 ] - [ -0.0018329100000000, 0.0002211000000000, -0.0010132900000000 ] - [ 0.0015429000000000, 0.0010259200000000, -0.0010331900000000 ] - [ -0.0016824900000000, -0.0003130000000000, 0.0000078800000000 ] - [ -0.0016774100000000, 0.0003199500000000, -0.0000055700000000 ] - [ -0.0098046100000000, 0.0082738200000000, 0.0054477800000000 ] - [ -0.0036954500000000, -0.0025456900000000, -0.0009161900000000 ] - [ -0.0012854700000000, 0.0004640100000000, -0.0008921100000000 ] - [ -0.0012826200000000, -0.0004634600000000, -0.0008903500000000 ] - [ 0.0003476200000000, -0.0007553500000000, -0.0007025800000000 ] - [ -0.0014957500000000, -0.0004545200000000, -0.0014798300000000 ] - [ -0.0013556500000000, 0.0003333300000000, -0.0006637000000000 ] - [ -0.0012703400000000, -0.0003406100000000, -0.0007670100000000 ] - [ -0.0016575400000000, 0.0007747300000000, 0.0008083300000000 ] - [ -0.0014873000000000, 0.0000024200000000, -0.0009020000000000 ] - [ -0.0012847500000000, 0.0003216800000000, -0.0010909600000000 ] - [ -0.0018259400000000, -0.0002766700000000, -0.0008813600000000 ] - [ -0.0015259300000000, 0.0000080400000000, -0.0010800000000000 ] - [ -0.0006387100000000, -0.0002451100000000, -0.0008745300000000 ] - [ -0.0010912400000000, -0.0005292300000000, -0.0005045100000000 ] - [ -0.0010952800000000, 0.0005229600000000, -0.0005994000000000 ] - [ -0.0012212900000000, -0.0003594200000000, -0.0003045600000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001342100000000, -0.0000127100000000, -0.0002706800000000 ] - [ -0.0017088800000000, -0.0044753200000000, 0.0059077000000000 ] - [ 0.0007166400000000, 0.0003675700000000, -0.0017605100000000 ] - [ -0.0001578700000000, 0.0000423400000000, -0.0002374900000000 ] - [ -0.0006772700000000, 0.0000567500000000, -0.0000714400000000 ] - [ 0.0003390500000000, 0.0006137000000000, 0.0009395800000000 ] - [ 0.0066748100000000, -0.0055516000000000, 0.0012026000000000 ] - [ -0.0006892800000000, -0.0000577000000000, -0.0000754300000000 ] - [ -0.0005802200000000, 0.0002846500000000, -0.0003728200000000 ] - [ -0.0017725400000000, -0.0000790600000000, -0.0005888100000000 ] - [ 0.0000388800000000, -0.0002569900000000, 0.0003786400000000 ] - [ -0.0002933400000000, -0.0002272700000000, -0.0001246600000000 ] - [ -0.0002317000000000, -0.0002663500000000, -0.0009974500000000 ] - [ -0.0006643300000000, -0.0000157500000000, 0.0000339900000000 ] - [ -0.0006708900000000, 0.0000176900000000, 0.0000256300000000 ] - [ 0.0002952600000000, 0.0001504600000000, -0.0004343100000000 ] - [ -0.0002273500000000, 0.0020761300000000, -0.0000228600000000 ] - [ -0.0002287700000000, 0.0000745400000000, -0.0001075700000000 ] - [ -0.0002298700000000, -0.0000732400000000, -0.0001098400000000 ] - [ 0.0006979600000000, 0.0000241700000000, 0.0001567200000000 ] - [ -0.0003503600000000, 0.0002337200000000, -0.0003743700000000 ] - [ -0.0003862600000000, 0.0002435200000000, -0.0000113700000000 ] - [ -0.0003923500000000, -0.0002441000000000, 0.0000284700000000 ] - [ -0.0004577000000000, -0.0002558900000000, -0.0000610300000000 ] - [ 0.0326847500000000, 0.0884560900000000, 0.0880953300000000 ] - [ -0.0003910200000000, 0.0003062900000000, -0.0005230000000000 ] - [ -0.0003911500000000, -0.0003017200000000, -0.0005048300000000 ] - [ -0.0004894800000000, -0.0014140300000000, -0.0031878100000000 ] - [ -0.0001993400000000, 0.0002300700000000, -0.0003315500000000 ] - [ 0.0002120200000000, 0.0003908900000000, 0.0003394800000000 ] - [ 0.0002131100000000, -0.0008241400000000, -0.0010224300000000 ] - [ -0.0001966000000000, -0.0002368300000000, -0.0000769900000000 ] - [ -0.0000224800000000, 0.0000874700000000, -0.0000048900000000 ] - [ -0.0001099100000000, 0.0003066200000000, -0.0012655500000000 ] - [ 0.0005061300000000, -0.0030248200000000, 0.0019745000000000 ] - [ -0.0000251000000000, -0.0000849700000000, -0.0000060700000000 ] - [ -0.0002284200000000, 0.0002735800000000, -0.0004242800000000 ] - [ -0.0002363400000000, 0.0000949800000000, -0.0002873300000000 ] - [ -0.0002532300000000, -0.0000944300000000, -0.0003077200000000 ] - [ -0.0002308400000000, -0.0002020100000000, 0.0000751800000000 ] - [ -0.0554333000000000, -0.1207427700000000, -0.1265171800000000 ] - [ 0.0005204200000000, 0.0000518600000000, 0.0002255900000000 ] - [ 0.0005255300000000, -0.0000540100000000, 0.0002178200000000 ] - [ -0.0015045300000000, -0.0000911500000000, 0.0017374000000000 ] - [ 0.0005965400000000, -0.0001145400000000, -0.0000231500000000 ] - [ 0.0197957600000000, 0.0421484700000000, 0.0304590200000000 ] - [ -0.0002310500000000, 0.0024783300000000, 0.0001453200000000 ] - [ 0.0005958200000000, 0.0001079300000000, -0.0000387800000000 ] - [ 0.0004756900000000, 0.0003610900000000, 0.0002791900000000 ] - [ -0.0041812800000000, 0.0073782700000000, 0.0048755400000000 ] - [ -0.0022443800000000, -0.0113689000000000, -0.0046211000000000 ] - [ 0.0004828400000000, -0.0003622700000000, 0.0002825900000000 ] - [ 0.0001219400000000, 0.0000519700000000, 0.0003708000000000 ] - [ 0.0006205800000000, -0.0008447600000000, -0.0014496100000000 ] - [ 0.0003570700000000, 0.0002272700000000, 0.0016069500000000 ] - [ 0.0002362000000000, -0.0000405900000000, 0.0002264500000000 ] - [ 0.0007249200000000, -0.0000293600000000, 0.0001356700000000 ] - [ 0.0003529000000000, 0.0001315400000000, 0.0003153000000000 ] - [ 0.0002729100000000, -0.0001373900000000, 0.0000812000000000 ] - [ 0.0000210200000000, -0.0000927800000000, 0.0004442800000000 ] - [ 0.0002787300000000, -0.0003194800000000, 0.0001579700000000 ] - [ 0.0004239100000000, 0.0008468800000000, -0.0006939700000000 ] - [ -0.0003190500000000, 0.0004624800000000, 0.0002920200000000 ] - [ 0.0002694700000000, 0.0003234500000000, 0.0000314700000000 ] - [ 0.0001813500000000, 0.0002019500000000, 0.0002023300000000 ] - [ 0.0021897900000000, -0.0024518500000000, 0.0040737100000000 ] - [ -0.0003316700000000, 0.0013903600000000, -0.0021008500000000 ] - [ 0.0001841100000000, -0.0002021000000000, 0.0002035500000000 ] - [ 0.0002316000000000, -0.0005291800000000, 0.0004666100000000 ] - [ -0.0000183800000000, -0.0000047400000000, 0.0000477000000000 ] - [ -0.0000148800000000, 0.0000034900000000, 0.0000467300000000 ] - [ -0.0017146900000000, 0.0011387200000000, 0.0001425500000000 ] - [ 0.0033436500000000, 0.0035663500000000, -0.0000613600000000 ] - [ -0.0000479700000000, 0.0003045000000000, 0.0000418800000000 ] - [ -0.0000491300000000, -0.0003046900000000, 0.0000444700000000 ] - [ 0.0001832400000000, -0.0001400200000000, 0.0008169100000000 ] - [ 0.0003871500000000, 0.0001147200000000, 0.0004194700000000 ] - [ 0.0004331900000000, -0.0001138900000000, -0.0000831100000000 ] - [ 0.0004355500000000, 0.0001172600000000, -0.0000705600000000 ] - [ -0.0000460500000000, 0.0000883000000000, 0.0003228400000000 ] - [ 0.0003120900000000, 0.0002008200000000, 0.0002271700000000 ] - [ 0.0002932900000000, 0.0000772000000000, 0.0003249700000000 ] - [ 0.0003538100000000, -0.0001488600000000, 0.0000536500000000 ] - [ 0.0003505500000000, -0.0001883000000000, 0.0002007200000000 ] - [ 0.0003097600000000, -0.0003064700000000, 0.0002672100000000 ] - [ 0.0001585000000000, -0.0002023500000000, 0.0001549800000000 ] - [ 0.0001699100000000, 0.0002010700000000, 0.0001548000000000 ] - [ 0.0001951000000000, 0.0001839000000000, -0.0000319200000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006542300000000, -0.0000311600000000, -0.0000133000000000 ] - [ 0.0011390700000000, 0.0044619000000000, -0.0055957500000000 ] - [ -0.0012114500000000, -0.0002999200000000, 0.0020625300000000 ] - [ 0.0006778500000000, 0.0000013600000000, -0.0000460800000000 ] - [ 0.0002236500000000, 0.0000752700000000, 0.0001063700000000 ] - [ -0.0000366900000000, -0.0005488800000000, -0.0007361400000000 ] - [ -0.0062026900000000, 0.0053719700000000, -0.0013079700000000 ] - [ 0.0002353200000000, -0.0000771100000000, 0.0001098400000000 ] - [ 0.0005282300000000, 0.0002101800000000, 0.0001200900000000 ] - [ 0.0018094300000000, 0.0005795000000000, 0.0008271800000000 ] - [ 0.0000148300000000, -0.0002371100000000, -0.0001249000000000 ] - [ 0.0002428400000000, -0.0002724900000000, -0.0001252800000000 ] - [ 0.0007540400000000, 0.0002255700000000, 0.0007212100000000 ] - [ 0.0001426400000000, -0.0000273600000000, 0.0002494900000000 ] - [ 0.0001496700000000, 0.0000265200000000, 0.0002576900000000 ] - [ 0.0002230900000000, -0.0001072600000000, 0.0001504600000000 ] - [ 0.0000166200000000, -0.0019538900000000, 0.0001186400000000 ] - [ 0.0006809700000000, 0.0000604800000000, 0.0000725700000000 ] - [ 0.0006815900000000, -0.0000585100000000, 0.0000749200000000 ] - [ -0.0011468700000000, -0.0001657900000000, -0.0001323700000000 ] - [ 0.0002990400000000, 0.0002616700000000, 0.0001227300000000 ] - [ 0.0004362300000000, 0.0002560600000000, 0.0002618800000000 ] - [ 0.0004423900000000, -0.0002512600000000, 0.0002225900000000 ] - [ 0.0004058600000000, -0.0002433500000000, -0.0001896400000000 ] - [ -0.0311231700000000, -0.0878214200000000, -0.0843409500000000 ] - [ 0.0000243800000000, 0.0000852600000000, 0.0000146700000000 ] - [ 0.0000247100000000, -0.0000893100000000, -0.0000027700000000 ] - [ 0.0008508400000000, 0.0010681700000000, 0.0037119600000000 ] - [ 0.0002506300000000, 0.0000958700000000, 0.0004341200000000 ] - [ -0.0002606600000000, -0.0000867700000000, -0.0004350100000000 ] - [ -0.0002661800000000, 0.0004888500000000, 0.0009198500000000 ] - [ 0.0002487800000000, -0.0000879200000000, 0.0001847700000000 ] - [ 0.0003878900000000, 0.0003024100000000, 0.0005120300000000 ] - [ -0.0002678500000000, 0.0001185600000000, 0.0007299400000000 ] - [ -0.0008396200000000, 0.0026707200000000, -0.0024828300000000 ] - [ 0.0003908300000000, -0.0003052500000000, 0.0005129700000000 ] - [ 0.0002791200000000, 0.0000511200000000, 0.0005280400000000 ] - [ 0.0001844600000000, 0.0002301300000000, 0.0001820900000000 ] - [ 0.0002009800000000, -0.0002295000000000, 0.0002030300000000 ] - [ 0.0002840300000000, -0.0001231000000000, 0.0000286400000000 ] - [ 0.0534426500000000, 0.1203522800000000, 0.1226934100000000 ] - [ -0.0001806000000000, 0.0002018200000000, -0.0002079000000000 ] - [ -0.0001851600000000, -0.0001999600000000, -0.0001996700000000 ] - [ 0.0011614300000000, -0.0001611100000000, -0.0017525500000000 ] - [ 0.0000162900000000, -0.0000007200000000, -0.0000557100000000 ] - [ -0.0199839200000000, -0.0417446100000000, -0.0297648300000000 ] - [ -0.0003996800000000, -0.0023936600000000, -0.0000487100000000 ] - [ 0.0000171300000000, 0.0000079200000000, -0.0000407000000000 ] - [ 0.0000519100000000, 0.0003036500000000, -0.0000418800000000 ] - [ 0.0037122100000000, -0.0067643700000000, -0.0051826500000000 ] - [ 0.0016489500000000, 0.0106924800000000, 0.0040696500000000 ] - [ 0.0000445700000000, -0.0003021200000000, -0.0000450800000000 ] - [ -0.0003806800000000, -0.0001256200000000, 0.0000077800000000 ] - [ -0.0003792000000000, 0.0007648700000000, 0.0010596100000000 ] - [ -0.0000997900000000, -0.0001559400000000, -0.0019697500000000 ] - [ -0.0004933600000000, 0.0001149800000000, 0.0001488700000000 ] - [ -0.0006954500000000, 0.0003519000000000, -0.0001212700000000 ] - [ -0.0003801500000000, 0.0001897200000000, -0.0003248600000000 ] - [ -0.0003024300000000, -0.0001839100000000, -0.0000955400000000 ] - [ 0.0000086500000000, -0.0002271300000000, -0.0004316700000000 ] - [ -0.0001677400000000, -0.0001975000000000, -0.0002213500000000 ] - [ -0.0005158600000000, -0.0013437000000000, 0.0007603900000000 ] - [ 0.0002028400000000, 0.0000605600000000, -0.0002350800000000 ] - [ -0.0001584500000000, 0.0001931300000000, -0.0000963100000000 ] - [ -0.0005198000000000, 0.0000529800000000, -0.0002184600000000 ] - [ -0.0018255600000000, 0.0027277600000000, -0.0040166100000000 ] - [ 0.0006305400000000, -0.0016567600000000, 0.0021322400000000 ] - [ -0.0005224700000000, -0.0000517900000000, -0.0002201700000000 ] - [ 0.0003827800000000, 0.0004061100000000, -0.0005453200000000 ] - [ -0.0005934600000000, -0.0001106300000000, 0.0000317100000000 ] - [ -0.0005964800000000, 0.0001119100000000, 0.0000324000000000 ] - [ 0.0023416800000000, -0.0010632900000000, -0.0002387600000000 ] - [ -0.0028544400000000, -0.0029260500000000, 0.0002930100000000 ] - [ -0.0004785900000000, 0.0003596900000000, -0.0002788600000000 ] - [ -0.0004774500000000, -0.0003592000000000, -0.0002817800000000 ] - [ 0.0003461500000000, -0.0005236600000000, -0.0005632700000000 ] - [ -0.0006431700000000, -0.0001902300000000, -0.0000420700000000 ] - [ -0.0001745300000000, 0.0000402800000000, -0.0002940200000000 ] - [ -0.0001766900000000, -0.0000433100000000, -0.0003065900000000 ] - [ -0.0002116100000000, -0.0000161700000000, 0.0000539700000000 ] - [ -0.0002835200000000, 0.0001212600000000, -0.0002142600000000 ] - [ -0.0003207400000000, 0.0002442200000000, -0.0003360400000000 ] - [ -0.0003824000000000, -0.0001727300000000, -0.0000658900000000 ] - [ -0.0003212100000000, -0.0001328600000000, -0.0001879900000000 ] - [ -0.0001987000000000, -0.0002088700000000, -0.0003322300000000 ] - [ -0.0002687900000000, -0.0003139200000000, -0.0000908700000000 ] - [ -0.0002798000000000, 0.0003146500000000, -0.0000898700000000 ] - [ -0.0000849400000000, 0.0003334400000000, -0.0000317100000000 ]- atom: 41 displacement: [ -0.0022837764250829, 0.0000000000000000, 0.0097357262307563 ] forces: - [ -0.0004359400000000, 0.0000013000000000, -0.0004067100000000 ] - [ -0.0008147200000000, -0.0014700000000000, 0.0101834400000000 ] - [ -0.0000517400000000, -0.0047582700000000, -0.0130865800000000 ] - [ -0.0004341200000000, 0.0000686000000000, -0.0002626700000000 ] - [ -0.0009878300000000, 0.0000521200000000, -0.0001469000000000 ] - [ -0.0227334200000000, -0.0043141600000000, 0.0469403600000000 ] - [ 0.0083463600000000, 0.0063831300000000, -0.0062626600000000 ] - [ -0.0010171200000000, -0.0000544900000000, -0.0001305300000000 ] - [ -0.0011073100000000, 0.0003071700000000, -0.0004620200000000 ] - [ -0.0026098900000000, -0.0000911200000000, -0.0001139700000000 ] - [ 0.0013360200000000, -0.0006805500000000, -0.0009420800000000 ] - [ -0.0004481800000000, -0.0002161000000000, -0.0002684100000000 ] - [ -0.0013808700000000, 0.0000493100000000, 0.0004974800000000 ] - [ -0.0009392200000000, -0.0000191100000000, -0.0000441600000000 ] - [ -0.0009692300000000, 0.0000073200000000, -0.0000559900000000 ] - [ 0.0008446300000000, 0.0004855700000000, -0.0017741800000000 ] - [ 0.0004470100000000, 0.0004630400000000, 0.0076847900000000 ] - [ -0.0005491600000000, 0.0000819800000000, -0.0001700500000000 ] - [ -0.0005509800000000, -0.0000813100000000, -0.0001751500000000 ] - [ 0.0030829800000000, -0.0008067800000000, -0.0038977600000000 ] - [ -0.0007037500000000, 0.0002553300000000, -0.0008344700000000 ] - [ -0.0007415800000000, 0.0002186100000000, -0.0001855200000000 ] - [ -0.0006114200000000, -0.0002714000000000, 0.0000458200000000 ] - [ -0.0006533100000000, -0.0002033500000000, 0.0002382700000000 ] - [ 0.0379695900000000, 0.0793434400000000, 0.1860556800000000 ] - [ -0.0005438500000000, 0.0003933300000000, -0.0007097400000000 ] - [ -0.0005257100000000, -0.0003673500000000, -0.0006758300000000 ] - [ -0.0021430300000000, 0.0017630400000000, -0.0088505600000000 ] - [ -0.0004102200000000, 0.0002689800000000, -0.0006858300000000 ] - [ -0.0009329400000000, -0.0017714100000000, 0.0046454000000000 ] - [ 0.0002773700000000, 0.0002910100000000, -0.0030394800000000 ] - [ -0.0002451800000000, -0.0002726300000000, 0.0000495700000000 ] - [ -0.0001648600000000, 0.0000127000000000, -0.0001912900000000 ] - [ -0.0022168400000000, 0.0061134900000000, -0.0097573600000000 ] - [ 0.0016262700000000, -0.0005910900000000, 0.0066355800000000 ] - [ -0.0001750300000000, -0.0000084500000000, -0.0001863100000000 ] - [ -0.0007793100000000, 0.0003867100000000, -0.0007451100000000 ] - [ -0.0003668900000000, 0.0000527100000000, -0.0004943200000000 ] - [ -0.0004282400000000, -0.0000386500000000, -0.0004555500000000 ] - [ -0.0000435600000000, -0.0002665600000000, -0.0000217500000000 ] - [ -0.0534432700000000, -0.1114079100000000, -0.3296974800000000 ] - [ 0.0007692100000000, -0.0000031500000000, 0.0003766000000000 ] - [ 0.0007695400000000, -0.0000064700000000, 0.0003545100000000 ] - [ -0.0022185100000000, -0.0021312500000000, 0.0070782900000000 ] - [ 0.0008158800000000, -0.0001634800000000, -0.0000176400000000 ] - [ 0.0153681700000000, 0.0239515100000000, -0.0003673600000000 ] - [ -0.0065268400000000, 0.0019190400000000, 0.0103032000000000 ] - [ 0.0007825200000000, 0.0001398800000000, -0.0000368900000000 ] - [ 0.0006146600000000, 0.0003730900000000, 0.0004074300000000 ] - [ -0.0068256200000000, 0.0111028300000000, 0.0083583800000000 ] - [ 0.0216224100000000, -0.0000310700000000, 0.0650184300000000 ] - [ 0.0006417100000000, -0.0003840000000000, 0.0003849100000000 ] - [ 0.0002996700000000, 0.0001251300000000, 0.0005773000000000 ] - [ -0.0035055000000000, -0.0002579200000000, -0.0044924400000000 ] - [ 0.0006971300000000, 0.0007248800000000, 0.0033900300000000 ] - [ 0.0005176400000000, -0.0000714300000000, 0.0001527100000000 ] - [ 0.0018606800000000, 0.0000055400000000, -0.0015778900000000 ] - [ 0.0006981900000000, 0.0001121300000000, 0.0005188400000000 ] - [ 0.0001730200000000, -0.0000035900000000, 0.0002278700000000 ] - [ -0.0001897400000000, -0.0007768500000000, 0.0015409600000000 ] - [ 0.0004840100000000, -0.0003509200000000, 0.0003049600000000 ] - [ 0.0011496400000000, 0.0010891800000000, -0.0019588400000000 ] - [ 0.0003456200000000, 0.0002094000000000, 0.0032224000000000 ] - [ 0.0003708400000000, 0.0003368100000000, 0.0000397200000000 ] - [ 0.0004247900000000, 0.0002543900000000, 0.0003565200000000 ] - [ 0.0147124600000000, -0.0033563000000000, 0.0222430700000000 ] - [ -0.0060495500000000, -0.0020898500000000, -0.0011234500000000 ] - [ 0.0004375600000000, -0.0002552200000000, 0.0003535900000000 ] - [ 0.0011521100000000, -0.0028432000000000, 0.0021139600000000 ] - [ 0.0001783000000000, 0.0000300300000000, 0.0000593400000000 ] - [ 0.0001927300000000, -0.0000307400000000, 0.0000476900000000 ] - [ -0.0019257700000000, 0.0006317100000000, -0.0022680200000000 ] - [ 0.0021989100000000, 0.0025615300000000, -0.0036234800000000 ] - [ 0.0001033500000000, 0.0002810200000000, 0.0001495000000000 ] - [ 0.0001011600000000, -0.0002828900000000, 0.0001590000000000 ] - [ 0.0002169400000000, 0.0003606700000000, 0.0063726400000000 ] - [ 0.0011116900000000, -0.0000414000000000, -0.0000052800000000 ] - [ 0.0006155200000000, -0.0001705400000000, 0.0000138700000000 ] - [ 0.0006777600000000, 0.0001786600000000, -0.0000042300000000 ] - [ -0.0003268400000000, -0.0001100200000000, 0.0007787700000000 ] - [ 0.0005035900000000, 0.0002425000000000, 0.0004387000000000 ] - [ 0.0006539100000000, -0.0000129900000000, 0.0006449700000000 ] - [ 0.0004055100000000, -0.0001676900000000, 0.0000449000000000 ] - [ 0.0006105600000000, -0.0001899700000000, 0.0002808400000000 ] - [ 0.0007239200000000, -0.0003944400000000, 0.0002841900000000 ] - [ 0.0003046600000000, -0.0001654000000000, 0.0002697100000000 ] - [ 0.0003347000000000, 0.0001496400000000, 0.0002106900000000 ] - [ 0.0001561700000000, 0.0002030400000000, 0.0001510400000000 ]- atom: 41 displacement: [ 0.0022837764250829, 0.0000000000000000, -0.0097357262307563 ] forces: - [ 0.0009498400000000, -0.0000457200000000, 0.0001202000000000 ] - [ 0.0003211300000000, 0.0014132800000000, -0.0099175700000000 ] - [ -0.0004759800000000, 0.0047656200000000, 0.0133325700000000 ] - [ 0.0009498200000000, -0.0000254700000000, -0.0000217500000000 ] - [ 0.0005285100000000, 0.0000803900000000, 0.0001801200000000 ] - [ 0.0250408600000000, 0.0043098900000000, -0.0510218900000000 ] - [ -0.0078784400000000, -0.0064649900000000, 0.0062991700000000 ] - [ 0.0005575100000000, -0.0000814600000000, 0.0001636800000000 ] - [ 0.0010493900000000, 0.0001879400000000, 0.0002111300000000 ] - [ 0.0026512500000000, 0.0005893200000000, 0.0003764200000000 ] - [ -0.0012852700000000, 0.0001807000000000, 0.0011725500000000 ] - [ 0.0003906200000000, -0.0002839800000000, 0.0000126600000000 ] - [ 0.0019051200000000, -0.0000973800000000, -0.0008092700000000 ] - [ 0.0004101600000000, -0.0000239400000000, 0.0003251000000000 ] - [ 0.0004407900000000, 0.0000364700000000, 0.0003367700000000 ] - [ -0.0003353800000000, -0.0004499000000000, 0.0015170800000000 ] - [ -0.0006674700000000, -0.0002959800000000, -0.0076439300000000 ] - [ 0.0009932700000000, 0.0000537500000000, 0.0001334700000000 ] - [ 0.0009947800000000, -0.0000520700000000, 0.0001387800000000 ] - [ -0.0035192500000000, 0.0006745300000000, 0.0039545800000000 ] - [ 0.0006494000000000, 0.0002391000000000, 0.0005846600000000 ] - [ 0.0007862100000000, 0.0002809600000000, 0.0004352000000000 ] - [ 0.0006537100000000, -0.0002238600000000, 0.0002019300000000 ] - [ 0.0005921900000000, -0.0002975200000000, -0.0004948400000000 ] - [ -0.0331682000000000, -0.0733751400000000, -0.1778267700000000 ] - [ 0.0001756200000000, 0.0000000200000000, 0.0002005300000000 ] - [ 0.0001579900000000, -0.0000255100000000, 0.0001669000000000 ] - [ 0.0025179200000000, -0.0021884800000000, 0.0093541800000000 ] - [ 0.0004579300000000, 0.0000582000000000, 0.0007867000000000 ] - [ 0.0008795600000000, 0.0020978300000000, -0.0047213200000000 ] - [ -0.0003376300000000, -0.0005987500000000, 0.0029185000000000 ] - [ 0.0002950700000000, -0.0000555300000000, 0.0000552500000000 ] - [ 0.0005253500000000, 0.0003754500000000, 0.0006915200000000 ] - [ 0.0018458900000000, -0.0057225300000000, 0.0092642400000000 ] - [ -0.0019740200000000, 0.0002301400000000, -0.0071016100000000 ] - [ 0.0005359100000000, -0.0003809000000000, 0.0006863200000000 ] - [ 0.0008332600000000, -0.0000608400000000, 0.0008431900000000 ] - [ 0.0003112000000000, 0.0002723600000000, 0.0003853200000000 ] - [ 0.0003723400000000, -0.0002860800000000, 0.0003450700000000 ] - [ 0.0000898700000000, -0.0000624500000000, 0.0001278700000000 ] - [ 0.0460853300000000, 0.1064264700000000, 0.3254183300000000 ] - [ -0.0004266200000000, 0.0002603300000000, -0.0003630600000000 ] - [ -0.0004265200000000, -0.0002517400000000, -0.0003408000000000 ] - [ 0.0018582500000000, 0.0018745700000000, -0.0070960200000000 ] - [ -0.0001960700000000, 0.0000404000000000, -0.0000621000000000 ] - [ -0.0159650000000000, -0.0240631900000000, 0.0001785000000000 ] - [ 0.0059191800000000, -0.0018171700000000, -0.0102663300000000 ] - [ -0.0001629500000000, -0.0000174500000000, -0.0000430500000000 ] - [ -0.0000826000000000, 0.0002881300000000, -0.0001618700000000 ] - [ 0.0063726000000000, -0.0105451700000000, -0.0086451900000000 ] - [ -0.0215955500000000, -0.0006675600000000, -0.0640520900000000 ] - [ -0.0001099000000000, -0.0002775600000000, -0.0001399400000000 ] - [ -0.0005542500000000, -0.0002038400000000, -0.0002030400000000 ] - [ 0.0037408800000000, 0.0001742900000000, 0.0041272700000000 ] - [ -0.0004263500000000, -0.0006371800000000, -0.0037622400000000 ] - [ -0.0007717300000000, 0.0001499300000000, 0.0002190900000000 ] - [ -0.0018237700000000, 0.0003126200000000, 0.0015725100000000 ] - [ -0.0007173000000000, 0.0002046500000000, -0.0005237000000000 ] - [ -0.0001953100000000, -0.0003132300000000, -0.0002300400000000 ] - [ 0.0002210000000000, 0.0004496900000000, -0.0015197300000000 ] - [ -0.0003718300000000, -0.0001592000000000, -0.0003660900000000 ] - [ -0.0012610300000000, -0.0016005400000000, 0.0020125700000000 ] - [ -0.0004339100000000, 0.0002881700000000, -0.0031254000000000 ] - [ -0.0002600400000000, 0.0001736300000000, -0.0001007200000000 ] - [ -0.0007557200000000, 0.0000061100000000, -0.0003624800000000 ] - [ -0.0146277500000000, 0.0036047800000000, -0.0225134000000000 ] - [ 0.0063607600000000, 0.0018106200000000, 0.0010881000000000 ] - [ -0.0007683300000000, -0.0000048800000000, -0.0003604200000000 ] - [ -0.0005480900000000, 0.0027327400000000, -0.0021964900000000 ] - [ -0.0007883400000000, -0.0001507800000000, 0.0000207100000000 ] - [ -0.0008022400000000, 0.0001512400000000, 0.0000318900000000 ] - [ 0.0025975300000000, -0.0005648500000000, 0.0021432500000000 ] - [ -0.0016416200000000, -0.0018796500000000, 0.0038890000000000 ] - [ -0.0006280700000000, 0.0003789500000000, -0.0003895300000000 ] - [ -0.0006259400000000, -0.0003773100000000, -0.0003993800000000 ] - [ 0.0003096900000000, -0.0010230600000000, -0.0061603600000000 ] - [ -0.0013693800000000, -0.0000350700000000, 0.0003897500000000 ] - [ -0.0003511600000000, 0.0000901700000000, -0.0003850600000000 ] - [ -0.0004145000000000, -0.0000986000000000, -0.0003659900000000 ] - [ 0.0000751800000000, 0.0001857700000000, -0.0004147400000000 ] - [ -0.0004736500000000, 0.0000757500000000, -0.0004291000000000 ] - [ -0.0006758900000000, 0.0003300900000000, -0.0006480000000000 ] - [ -0.0004226200000000, -0.0001498700000000, -0.0000497100000000 ] - [ -0.0005799100000000, -0.0001288500000000, -0.0002688800000000 ] - [ -0.0006161500000000, -0.0001145300000000, -0.0003426000000000 ] - [ -0.0004092500000000, -0.0003433700000000, -0.0002060300000000 ] - [ -0.0004395700000000, 0.0003580900000000, -0.0001449500000000 ] - [ -0.0000423200000000, 0.0003099600000000, -0.0002151100000000 ]- atom: 45 displacement: [ 0.0099999865340544, 0.0000000000000000, -0.0000164109332381 ] forces: - [ 0.0293149700000000, -0.0085492700000000, -0.0222788300000000 ] - [ -0.0017270500000000, -0.0000531900000000, -0.0002719300000000 ] - [ -0.0019638600000000, -0.0000648300000000, -0.0003115800000000 ] - [ 0.0064599800000000, -0.0016253400000000, 0.0023543800000000 ] - [ 0.0063062100000000, 0.0006902500000000, -0.0022102500000000 ] - [ -0.0015265700000000, 0.0000984800000000, -0.0003330300000000 ] - [ -0.0015683700000000, -0.0001023400000000, -0.0004103500000000 ] - [ 0.0235517500000000, 0.0236486800000000, -0.0238285000000000 ] - [ -0.0025093100000000, 0.0011409500000000, -0.0053170100000000 ] - [ -0.0021326900000000, 0.0000968600000000, -0.0013140000000000 ] - [ -0.0009831700000000, -0.0004475000000000, 0.0005831100000000 ] - [ -0.0015107300000000, -0.0000392400000000, 0.0032928500000000 ] - [ -0.0013312900000000, -0.0000453600000000, -0.0005785000000000 ] - [ -0.0013832900000000, 0.0002003700000000, -0.0010933600000000 ] - [ -0.0021618600000000, 0.0001369700000000, 0.0005542000000000 ] - [ -0.0013157300000000, 0.0000380500000000, -0.0005781000000000 ] - [ -0.0019915600000000, 0.0000343000000000, -0.0003342600000000 ] - [ -0.0008378700000000, 0.0004056100000000, -0.0021630800000000 ] - [ 0.0003083100000000, -0.0003712900000000, 0.0032433400000000 ] - [ -0.0020065400000000, -0.0000356500000000, -0.0003386300000000 ] - [ -0.0015884500000000, 0.0002406800000000, -0.0005132300000000 ] - [ -0.0015237400000000, 0.0002601600000000, -0.0000629700000000 ] - [ -0.0016103900000000, -0.0002279900000000, -0.0005629100000000 ] - [ -0.0016664900000000, -0.0002732100000000, -0.0006328100000000 ] - [ -0.0006016000000000, -0.0002140400000000, -0.0008006600000000 ] - [ 0.0620088600000000, -0.0479231100000000, -0.0040162100000000 ] - [ 0.0030234800000000, 0.0002934600000000, 0.0064881900000000 ] - [ -0.0006494200000000, 0.0002390300000000, -0.0007144000000000 ] - [ 0.0016899600000000, 0.0024223700000000, -0.0026613200000000 ] - [ -0.0006728700000000, -0.0001075900000000, -0.0013519300000000 ] - [ -0.0010421400000000, 0.0002015500000000, -0.0007391300000000 ] - [ 0.0008420100000000, 0.0010855300000000, 0.0013957100000000 ] - [ 0.0003942800000000, 0.0000348600000000, 0.0010242800000000 ] - [ -0.0009888500000000, 0.0006168800000000, -0.0012549100000000 ] - [ -0.0009855300000000, -0.0006194200000000, -0.0012653100000000 ] - [ -0.0026742500000000, 0.0017997900000000, -0.0048235100000000 ] - [ -0.0008374000000000, 0.0004370400000000, -0.0008982500000000 ] - [ -0.0006921200000000, -0.0000639300000000, -0.0009583500000000 ] - [ -0.0010947600000000, 0.0001549700000000, -0.0011504600000000 ] - [ -0.0008091200000000, -0.0004284100000000, -0.0009305000000000 ] - [ 0.0011788400000000, 0.0004211300000000, 0.0008318900000000 ] - [ -0.0098513300000000, -0.0196794300000000, 0.0137793700000000 ] - [ -0.0020014500000000, -0.0000344000000000, -0.0069254700000000 ] - [ 0.0012264500000000, -0.0004204500000000, 0.0008096000000000 ] - [ -0.1134137700000000, 0.0600812500000000, 0.0578265000000000 ] - [ 0.0007787600000000, 0.0001502300000000, 0.0001226000000000 ] - [ 0.0008555800000000, -0.0001380600000000, 0.0000216800000000 ] - [ -0.0025759600000000, -0.0005944100000000, -0.0013753200000000 ] - [ -0.0026751800000000, -0.0013130700000000, -0.0070964900000000 ] - [ 0.0005716500000000, 0.0002128400000000, 0.0004637400000000 ] - [ 0.0005718400000000, -0.0002234800000000, 0.0005491600000000 ] - [ -0.0153170200000000, -0.0093057000000000, -0.0064081400000000 ] - [ 0.0070796800000000, 0.0063503100000000, -0.0064938000000000 ] - [ 0.0010521400000000, -0.0003348300000000, 0.0004167000000000 ] - [ 0.0015917300000000, 0.0003523400000000, 0.0000802300000000 ] - [ -0.0034883500000000, -0.0002764800000000, 0.0028548200000000 ] - [ 0.0010888600000000, 0.0004439200000000, 0.0016186800000000 ] - [ 0.0021500300000000, -0.0001530800000000, 0.0030264100000000 ] - [ 0.0002620100000000, -0.0009460700000000, -0.0013065800000000 ] - [ 0.0015466600000000, -0.0001754500000000, 0.0000992000000000 ] - [ 0.0060963500000000, -0.0084444400000000, 0.0010930900000000 ] - [ 0.0006841200000000, -0.0000516300000000, 0.0007918800000000 ] - [ 0.0008629100000000, -0.0000297700000000, 0.0002352400000000 ] - [ -0.0013137000000000, -0.0004078500000000, -0.0016935400000000 ] - [ -0.0014065700000000, 0.0000532700000000, 0.0005689200000000 ] - [ 0.0015405700000000, -0.0001558500000000, 0.0008207800000000 ] - [ 0.0015358000000000, 0.0001591300000000, 0.0008348800000000 ] - [ 0.0099335500000000, 0.0019255600000000, 0.0000268900000000 ] - [ 0.0014398200000000, -0.0002677800000000, -0.0000131200000000 ] - [ -0.0001612400000000, -0.0000036500000000, -0.0002334200000000 ] - [ 0.0011588400000000, -0.0011064400000000, 0.0006849500000000 ] - [ 0.0014280800000000, 0.0002729500000000, -0.0000028600000000 ] - [ 0.0011002800000000, 0.0004388200000000, 0.0007556500000000 ] - [ 0.0004688300000000, 0.0007283100000000, 0.0022716200000000 ] - [ 0.0001763300000000, 0.0000989400000000, -0.0009470200000000 ] - [ 0.0011032500000000, -0.0004413200000000, 0.0007499300000000 ] - [ 0.0010694700000000, 0.0002697200000000, 0.0006132900000000 ] - [ 0.0010106600000000, -0.0003562200000000, 0.0005069600000000 ] - [ 0.0017065700000000, 0.0002395200000000, -0.0000131700000000 ] - [ 0.0010346800000000, -0.0002665300000000, 0.0006310200000000 ] - [ 0.0011586100000000, 0.0002486000000000, 0.0007056100000000 ] - [ 0.0012604600000000, 0.0000401400000000, 0.0007707900000000 ] - [ 0.0012132700000000, -0.0000151200000000, 0.0008546000000000 ] - [ 0.0013260100000000, -0.0003328600000000, 0.0009369400000000 ] - [ 0.0009140800000000, -0.0004795900000000, 0.0004295400000000 ] - [ 0.0006535500000000, -0.0000848200000000, 0.0005284700000000 ] - [ 0.0009607200000000, -0.0000052700000000, 0.0004947100000000 ] - [ 0.0009007900000000, 0.0004719400000000, 0.0004647900000000 ]- atom: 45 displacement: [ -0.0099999865340544, 0.0000000000000000, 0.0000164109332381 ] forces: - [ -0.0299065400000000, 0.0090810400000000, 0.0235620100000000 ] - [ 0.0012086700000000, 0.0000101800000000, 0.0005569000000000 ] - [ 0.0014474000000000, 0.0001099700000000, 0.0005958400000000 ] - [ -0.0059769500000000, 0.0016817900000000, -0.0026798000000000 ] - [ -0.0067774500000000, -0.0005586900000000, 0.0022647200000000 ] - [ 0.0019819200000000, 0.0000371400000000, 0.0002984300000000 ] - [ 0.0020236900000000, -0.0000302600000000, 0.0003763700000000 ] - [ -0.0237956500000000, -0.0230071900000000, 0.0230686700000000 ] - [ 0.0024675100000000, -0.0006625600000000, 0.0050964000000000 ] - [ 0.0021950300000000, 0.0004046100000000, 0.0015753300000000 ] - [ 0.0010308300000000, -0.0000462200000000, -0.0003376100000000 ] - [ 0.0014601700000000, -0.0004647200000000, -0.0035637300000000 ] - [ 0.0018553200000000, 0.0000010000000000, 0.0002955800000000 ] - [ 0.0008679700000000, -0.0002433500000000, 0.0013757800000000 ] - [ 0.0016418500000000, -0.0000920800000000, -0.0002657100000000 ] - [ 0.0018402000000000, 0.0000055100000000, 0.0002958100000000 ] - [ 0.0015431900000000, 0.0000986000000000, 0.0003699900000000 ] - [ 0.0013344000000000, -0.0002620400000000, 0.0021291400000000 ] - [ 0.0001523500000000, 0.0002347700000000, -0.0032610300000000 ] - [ 0.0015575400000000, -0.0001006000000000, 0.0003743800000000 ] - [ 0.0015412200000000, 0.0002543900000000, 0.0002634800000000 ] - [ 0.0015781400000000, 0.0002394600000000, 0.0003161200000000 ] - [ 0.0016644400000000, -0.0002673500000000, 0.0008130400000000 ] - [ 0.0016188900000000, -0.0002264800000000, 0.0003828000000000 ] - [ 0.0009680300000000, 0.0006074200000000, 0.0013096400000000 ] - [ -0.0631545000000000, 0.0483683500000000, 0.0035079100000000 ] - [ -0.0033934700000000, -0.0006994700000000, -0.0069804700000000 ] - [ 0.0010159500000000, -0.0006317600000000, 0.0012220700000000 ] - [ -0.0016534900000000, -0.0020995400000000, 0.0027499400000000 ] - [ 0.0006220200000000, 0.0004333100000000, 0.0012534400000000 ] - [ 0.0009937400000000, -0.0005284300000000, 0.0006320300000000 ] - [ -0.0007936600000000, -0.0014142500000000, -0.0013022500000000 ] - [ -0.0000234400000000, 0.0003622900000000, -0.0005041100000000 ] - [ 0.0006256100000000, -0.0002252600000000, 0.0007512000000000 ] - [ 0.0006220600000000, 0.0002278800000000, 0.0007612000000000 ] - [ 0.0030175800000000, -0.0021986900000000, 0.0053093400000000 ] - [ 0.0008906600000000, -0.0001111900000000, 0.0010045600000000 ] - [ 0.0006436300000000, 0.0003905900000000, 0.0008571200000000 ] - [ 0.0010434900000000, -0.0004804800000000, 0.0010473000000000 ] - [ 0.0008623900000000, 0.0001029100000000, 0.0010374100000000 ] - [ -0.0015213800000000, -0.0001666600000000, -0.0008500100000000 ] - [ 0.0099998100000000, 0.0199896600000000, -0.0137406600000000 ] - [ 0.0023330100000000, -0.0001949800000000, 0.0069185800000000 ] - [ -0.0015694200000000, 0.0001658700000000, -0.0008268100000000 ] - [ 0.1162183300000000, -0.0619481200000000, -0.0587792700000000 ] - [ -0.0013955200000000, -0.0002694500000000, -0.0000439600000000 ] - [ -0.0014724700000000, 0.0002558800000000, 0.0000572200000000 ] - [ 0.0031998700000000, 0.0007152600000000, 0.0012983600000000 ] - [ 0.0031968100000000, 0.0019747600000000, 0.0073217300000000 ] - [ -0.0011034400000000, 0.0004522600000000, -0.0007059900000000 ] - [ -0.0011031900000000, -0.0004399800000000, -0.0007913600000000 ] - [ 0.0156801000000000, 0.0088690800000000, 0.0067089000000000 ] - [ -0.0074346700000000, -0.0065194400000000, 0.0069758100000000 ] - [ -0.0007948300000000, 0.0002587100000000, -0.0007954900000000 ] - [ -0.0013414100000000, -0.0002766100000000, -0.0004539600000000 ] - [ 0.0032621100000000, 0.0003492700000000, -0.0025013800000000 ] - [ -0.0010662500000000, -0.0001271800000000, -0.0016188900000000 ] - [ -0.0022133000000000, 0.0004509000000000, -0.0030532000000000 ] - [ -0.0002819400000000, 0.0006329400000000, 0.0013094500000000 ] - [ -0.0015244400000000, -0.0001433400000000, -0.0000867800000000 ] - [ -0.0060847900000000, 0.0080435200000000, -0.0011501000000000 ] - [ -0.0007946000000000, -0.0004592600000000, -0.0007341800000000 ] - [ -0.0009735200000000, 0.0005415700000000, -0.0001712300000000 ] - [ 0.0014331100000000, 0.0009214900000000, 0.0016437000000000 ] - [ 0.0010533200000000, 0.0001989200000000, -0.0006016200000000 ] - [ -0.0012040600000000, 0.0004120300000000, -0.0008071400000000 ] - [ -0.0011988600000000, -0.0004151600000000, -0.0008202900000000 ] - [ -0.0101623400000000, -0.0021248200000000, -0.0000557900000000 ] - [ -0.0008274500000000, 0.0001497600000000, -0.0000661100000000 ] - [ -0.0004589300000000, -0.0001169700000000, 0.0003099000000000 ] - [ -0.0017734300000000, 0.0012192400000000, -0.0005964600000000 ] - [ -0.0008161500000000, -0.0001548300000000, -0.0000761700000000 ] - [ -0.0005727600000000, 0.0002246600000000, -0.0005164000000000 ] - [ -0.0010049800000000, -0.0000551900000000, -0.0025031400000000 ] - [ -0.0007088300000000, -0.0007605800000000, 0.0006947900000000 ] - [ -0.0005757000000000, -0.0002225000000000, -0.0005107600000000 ] - [ -0.0013300800000000, -0.0003478000000000, -0.0002392700000000 ] - [ -0.0007583900000000, 0.0002801200000000, -0.0008822400000000 ] - [ -0.0014495100000000, -0.0001643300000000, -0.0003646800000000 ] - [ -0.0012942000000000, 0.0003442100000000, -0.0002570300000000 ] - [ -0.0011370100000000, 0.0000687900000000, -0.0007008300000000 ] - [ -0.0012877500000000, 0.0002780500000000, -0.0007800600000000 ] - [ -0.0012414600000000, -0.0003031600000000, -0.0008642200000000 ] - [ -0.0013030700000000, 0.0000150300000000, -0.0009299900000000 ] - [ -0.0008073300000000, -0.0000302800000000, -0.0004924500000000 ] - [ -0.0007651200000000, -0.0004263900000000, -0.0004684700000000 ] - [ -0.0010702300000000, 0.0005159600000000, -0.0004334700000000 ] - [ -0.0007943400000000, 0.0000385100000000, -0.0005278300000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0070015000000000, 0.0065917400000000, 0.0038858300000000 ] - [ -0.0000078300000000, -0.0000249400000000, 0.0002572700000000 ] - [ 0.0001009000000000, 0.0000260000000000, 0.0001944300000000 ] - [ -0.0028656400000000, 0.0035247600000000, -0.0053173200000000 ] - [ -0.0035609100000000, -0.0021408600000000, 0.0060685300000000 ] - [ 0.0005446300000000, 0.0000614100000000, 0.0000489300000000 ] - [ 0.0005625800000000, -0.0000558700000000, 0.0000469400000000 ] - [ 0.0236983100000000, 0.0171794700000000, -0.0276863600000000 ] - [ 0.0023636400000000, 0.0014097600000000, 0.0024244700000000 ] - [ 0.0003735000000000, 0.0000549600000000, 0.0004023300000000 ] - [ 0.0002423800000000, -0.0003047900000000, -0.0000440800000000 ] - [ -0.0007675100000000, 0.0000813800000000, -0.0001690100000000 ] - [ 0.0005479300000000, -0.0000189600000000, -0.0000670500000000 ] - [ 0.0000857300000000, 0.0000218000000000, 0.0004074400000000 ] - [ 0.0000905100000000, 0.0000115200000000, 0.0000823900000000 ] - [ 0.0005544900000000, 0.0000173200000000, -0.0000575800000000 ] - [ 0.0000987700000000, 0.0000696500000000, 0.0000831800000000 ] - [ 0.0069587600000000, -0.0002086900000000, 0.0020733500000000 ] - [ -0.0004738700000000, -0.0005887400000000, 0.0012687200000000 ] - [ 0.0000983600000000, -0.0000726100000000, 0.0000828200000000 ] - [ 0.0002727700000000, 0.0002373700000000, -0.0000202900000000 ] - [ 0.0002403900000000, 0.0002427600000000, 0.0003395500000000 ] - [ 0.0004397200000000, -0.0002674100000000, 0.0001122800000000 ] - [ 0.0002706000000000, -0.0002534500000000, -0.0000597600000000 ] - [ 0.0003369500000000, 0.0002737100000000, 0.0004583300000000 ] - [ -0.0480570500000000, 0.2150438400000000, -0.0061772700000000 ] - [ -0.0004864200000000, 0.0032063800000000, -0.0007412900000000 ] - [ 0.0003230400000000, -0.0002693300000000, 0.0004157000000000 ] - [ -0.0026338200000000, -0.0069749200000000, -0.0015242100000000 ] - [ 0.0001737700000000, 0.0003820800000000, 0.0004322800000000 ] - [ 0.0000890900000000, -0.0000533600000000, -0.0002105900000000 ] - [ 0.0000110100000000, -0.0025167800000000, 0.0007238200000000 ] - [ 0.0008919700000000, 0.0013148600000000, 0.0018648800000000 ] - [ -0.0000370800000000, 0.0001185200000000, -0.0000684300000000 ] - [ -0.0000327800000000, -0.0001170900000000, -0.0000645600000000 ] - [ -0.0012960400000000, 0.0026219100000000, -0.0040806600000000 ] - [ 0.0001703700000000, 0.0001176200000000, 0.0002128800000000 ] - [ 0.0002014900000000, 0.0001633800000000, 0.0003180800000000 ] - [ -0.0000081900000000, -0.0002624000000000, -0.0001575000000000 ] - [ 0.0001932600000000, -0.0001123700000000, 0.0002417000000000 ] - [ -0.0004186800000000, 0.0000731700000000, -0.0001685700000000 ] - [ -0.0186401400000000, 0.0418388300000000, -0.0288389900000000 ] - [ 0.0007588500000000, 0.0022967500000000, 0.0020768900000000 ] - [ -0.0004232200000000, -0.0000818300000000, -0.0001454500000000 ] - [ 0.0578851000000000, -0.3588993600000000, 0.0234703000000000 ] - [ -0.0005189300000000, -0.0000985000000000, 0.0000205800000000 ] - [ -0.0005060200000000, 0.0001002700000000, 0.0000443700000000 ] - [ 0.0009630200000000, -0.0012139000000000, 0.0000070700000000 ] - [ 0.0007967500000000, 0.0012450100000000, 0.0047288500000000 ] - [ -0.0004036300000000, 0.0003502500000000, -0.0002300200000000 ] - [ -0.0004314400000000, -0.0003554100000000, -0.0002427700000000 ] - [ -0.0098200900000000, 0.0638899600000000, 0.0308075300000000 ] - [ 0.0045386600000000, 0.0016913300000000, 0.0002983900000000 ] - [ -0.0000330800000000, 0.0000393100000000, -0.0004392600000000 ] - [ -0.0001178300000000, 0.0000352800000000, -0.0001330000000000 ] - [ -0.0005761000000000, -0.0001173000000000, -0.0029991000000000 ] - [ -0.0004678900000000, 0.0001327000000000, -0.0006050200000000 ] - [ 0.0006561200000000, 0.0012403600000000, -0.0007655700000000 ] - [ -0.0001370400000000, 0.0000216800000000, -0.0003477700000000 ] - [ 0.0002401300000000, -0.0000103200000000, 0.0003046600000000 ] - [ -0.0077574100000000, 0.0086774000000000, -0.0005585400000000 ] - [ -0.0001773000000000, -0.0003795500000000, -0.0001346400000000 ] - [ -0.0002557300000000, 0.0001835600000000, 0.0000498500000000 ] - [ 0.0008548000000000, 0.0013155500000000, 0.0007023100000000 ] - [ -0.0012616100000000, -0.0003344800000000, -0.0031066100000000 ] - [ -0.0000799100000000, 0.0001827500000000, -0.0001452300000000 ] - [ -0.0000859700000000, -0.0001852600000000, -0.0001465000000000 ] - [ 0.0079803600000000, 0.0009526000000000, 0.0012831500000000 ] - [ 0.0001035800000000, -0.0000238800000000, -0.0000448000000000 ] - [ -0.0003678000000000, -0.0006755200000000, -0.0005016600000000 ] - [ -0.0014654000000000, -0.0017147000000000, 0.0011898300000000 ] - [ 0.0000983800000000, 0.0000205600000000, -0.0000444000000000 ] - [ 0.0001097400000000, 0.0003120600000000, 0.0000052600000000 ] - [ -0.0011563100000000, 0.0013218800000000, 0.0010579000000000 ] - [ -0.0004263800000000, 0.0000298400000000, -0.0011473800000000 ] - [ 0.0001114900000000, -0.0003139600000000, 0.0000040300000000 ] - [ -0.0003468800000000, -0.0000928600000000, 0.0001132800000000 ] - [ -0.0002838000000000, 0.0000238400000000, -0.0003910300000000 ] - [ 0.0002601700000000, -0.0001518200000000, -0.0001937300000000 ] - [ -0.0003510300000000, 0.0000968000000000, 0.0000958600000000 ] - [ -0.0002260400000000, 0.0000973800000000, -0.0002668500000000 ] - [ -0.0002100500000000, 0.0001935100000000, -0.0001579400000000 ] - [ -0.0002645700000000, -0.0001771000000000, -0.0001453100000000 ] - [ -0.0002391400000000, -0.0001746700000000, -0.0000177400000000 ] - [ -0.0000951300000000, -0.0002186200000000, -0.0001194000000000 ] - [ -0.0002362700000000, -0.0002574100000000, -0.0001223500000000 ] - [ -0.0001759100000000, 0.0003732500000000, 0.0000184600000000 ] - [ -0.0001066800000000, 0.0002109500000000, -0.0001191400000000 ]- atom: 45 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0074532900000000, -0.0067366000000000, -0.0041176400000000 ] - [ -0.0005170500000000, -0.0000195900000000, 0.0000256800000000 ] - [ -0.0006261300000000, 0.0000164700000000, 0.0000882000000000 ] - [ 0.0034265300000000, -0.0035435000000000, 0.0050895400000000 ] - [ 0.0031499000000000, 0.0022819300000000, -0.0061034400000000 ] - [ -0.0000966600000000, 0.0000721600000000, -0.0000850200000000 ] - [ -0.0001152900000000, -0.0000769600000000, -0.0000830700000000 ] - [ -0.0229137500000000, -0.0162746700000000, 0.0262638400000000 ] - [ -0.0024279700000000, -0.0008913400000000, -0.0026958700000000 ] - [ -0.0003279700000000, 0.0004425800000000, -0.0001560900000000 ] - [ -0.0001948000000000, -0.0001918800000000, 0.0002959900000000 ] - [ 0.0007071200000000, -0.0005835800000000, -0.0000625500000000 ] - [ -0.0000316500000000, -0.0000264000000000, -0.0002181900000000 ] - [ -0.0006113000000000, -0.0000658900000000, -0.0001286100000000 ] - [ -0.0006158800000000, 0.0000323400000000, 0.0002024700000000 ] - [ -0.0000378200000000, 0.0000248400000000, -0.0002272000000000 ] - [ -0.0005567500000000, 0.0000609100000000, -0.0000490800000000 ] - [ -0.0065791500000000, 0.0003356600000000, -0.0021356500000000 ] - [ 0.0009411700000000, 0.0004612900000000, -0.0013136200000000 ] - [ -0.0005570500000000, -0.0000635000000000, -0.0000488500000000 ] - [ -0.0003278600000000, 0.0002566600000000, -0.0002320300000000 ] - [ -0.0001930700000000, 0.0002556800000000, -0.0000911400000000 ] - [ -0.0003945900000000, -0.0002288400000000, 0.0001379100000000 ] - [ -0.0003257300000000, -0.0002472900000000, -0.0001918700000000 ] - [ 0.0000260200000000, 0.0001153600000000, 0.0000435100000000 ] - [ 0.0530462600000000, -0.2315075400000000, 0.0060531000000000 ] - [ 0.0001203500000000, -0.0036427100000000, 0.0002490400000000 ] - [ 0.0000396700000000, -0.0001217800000000, 0.0000857900000000 ] - [ 0.0027044100000000, 0.0072690500000000, 0.0015924900000000 ] - [ -0.0002276900000000, -0.0000572800000000, -0.0005417400000000 ] - [ -0.0001441800000000, -0.0002727200000000, 0.0001029000000000 ] - [ 0.0000471900000000, 0.0022074100000000, -0.0006091000000000 ] - [ -0.0005343500000000, -0.0009377000000000, -0.0013759800000000 ] - [ -0.0003303100000000, 0.0002730700000000, -0.0004386700000000 ] - [ -0.0003348700000000, -0.0002769600000000, -0.0004429100000000 ] - [ 0.0016903400000000, -0.0030359200000000, 0.0046315500000000 ] - [ -0.0001201600000000, 0.0002095300000000, -0.0001100000000000 ] - [ -0.0002562600000000, 0.0001619600000000, -0.0004279200000000 ] - [ -0.0000460900000000, -0.0000637700000000, 0.0000522100000000 ] - [ -0.0001433900000000, -0.0002164400000000, -0.0001384900000000 ] - [ 0.0000846400000000, 0.0001834800000000, 0.0001573600000000 ] - [ 0.0193920000000000, -0.0420567200000000, 0.0294077700000000 ] - [ -0.0004246500000000, -0.0025713800000000, -0.0020367800000000 ] - [ 0.0000896000000000, -0.0001772500000000, 0.0001345000000000 ] - [ -0.0643742100000000, 0.3761350400000000, -0.0222971400000000 ] - [ -0.0000909900000000, -0.0000192400000000, 0.0000586400000000 ] - [ -0.0001036500000000, 0.0000148900000000, 0.0000341100000000 ] - [ -0.0003541200000000, 0.0013452800000000, -0.0000958600000000 ] - [ -0.0002721600000000, -0.0006164500000000, -0.0045112800000000 ] - [ -0.0001215800000000, 0.0003137100000000, -0.0000066200000000 ] - [ -0.0000934500000000, -0.0003097700000000, 0.0000068100000000 ] - [ 0.0105171900000000, -0.0653235100000000, -0.0313271500000000 ] - [ -0.0047543700000000, -0.0016769300000000, 0.0000698700000000 ] - [ 0.0002951900000000, -0.0001164100000000, 0.0000667900000000 ] - [ 0.0003808600000000, 0.0000398900000000, -0.0002403600000000 ] - [ 0.0003078100000000, 0.0001696400000000, 0.0033881900000000 ] - [ 0.0004985600000000, 0.0001879400000000, 0.0006200900000000 ] - [ -0.0006734500000000, -0.0009093200000000, 0.0007695400000000 ] - [ 0.0001116300000000, -0.0003495600000000, 0.0003310800000000 ] - [ -0.0002065200000000, -0.0003104400000000, -0.0002939800000000 ] - [ 0.0077862400000000, -0.0091842700000000, 0.0005068800000000 ] - [ 0.0000689300000000, -0.0001363700000000, 0.0001998900000000 ] - [ 0.0001482300000000, 0.0003284900000000, 0.0000144500000000 ] - [ -0.0007539500000000, -0.0008101300000000, -0.0007853000000000 ] - [ 0.0009316700000000, 0.0005972400000000, 0.0031327100000000 ] - [ 0.0004212200000000, 0.0000730600000000, 0.0001605100000000 ] - [ 0.0004281600000000, -0.0000724100000000, 0.0001628600000000 ] - [ -0.0083479000000000, -0.0012451100000000, -0.0013202700000000 ] - [ 0.0005135800000000, -0.0000955000000000, -0.0000341900000000 ] - [ -0.0002452800000000, 0.0005640700000000, 0.0005864400000000 ] - [ 0.0008642900000000, 0.0018472600000000, -0.0011230500000000 ] - [ 0.0005183700000000, 0.0000963600000000, -0.0000345000000000 ] - [ 0.0004201600000000, 0.0003519400000000, 0.0002347500000000 ] - [ 0.0006420600000000, -0.0006716700000000, -0.0013061200000000 ] - [ -0.0000992900000000, -0.0007001700000000, 0.0009194900000000 ] - [ 0.0004184100000000, -0.0003525300000000, 0.0002361200000000 ] - [ 0.0000904900000000, 0.0000167800000000, 0.0002614200000000 ] - [ 0.0005475000000000, -0.0001012700000000, 0.0000198600000000 ] - [ 0.0000004300000000, 0.0002277900000000, -0.0001804800000000 ] - [ 0.0000958400000000, -0.0000232500000000, 0.0002786800000000 ] - [ 0.0002567200000000, 0.0002224900000000, 0.0002796500000000 ] - [ 0.0001859900000000, 0.0001249300000000, 0.0001512600000000 ] - [ 0.0002408500000000, -0.0001441100000000, 0.0001375100000000 ] - [ 0.0002709800000000, -0.0001467200000000, 0.0000288300000000 ] - [ 0.0002077500000000, -0.0002980100000000, 0.0000578800000000 ] - [ 0.0001286500000000, -0.0002581400000000, 0.0001868700000000 ] - [ 0.0000680400000000, 0.0001389000000000, 0.0000456100000000 ] - [ 0.0002190800000000, 0.0003034300000000, 0.0000571700000000 ]- atom: 45 displacement: [ -0.0022837764250829, 0.0000000000000000, 0.0097357262307563 ] forces: - [ -0.0292114800000000, 0.0094843100000000, 0.0313765900000000 ] - [ -0.0000221300000000, -0.0000230200000000, 0.0000997700000000 ] - [ 0.0001527000000000, 0.0000321500000000, 0.0003535300000000 ] - [ -0.0020309700000000, -0.0005472400000000, -0.0077011600000000 ] - [ -0.0009744700000000, -0.0010620600000000, -0.0047127500000000 ] - [ 0.0005870400000000, 0.0000616600000000, 0.0000067500000000 ] - [ 0.0005806900000000, -0.0000563700000000, 0.0001000800000000 ] - [ -0.0243243100000000, -0.0321974800000000, 0.0349546400000000 ] - [ -0.0030797900000000, 0.0009620200000000, 0.0035756800000000 ] - [ 0.0003112100000000, 0.0003317900000000, 0.0007637200000000 ] - [ 0.0002435800000000, -0.0000164300000000, -0.0004553600000000 ] - [ 0.0021252800000000, -0.0004415700000000, -0.0038024900000000 ] - [ 0.0005842200000000, -0.0000191800000000, -0.0000525200000000 ] - [ -0.0002400200000000, 0.0000067500000000, -0.0000293600000000 ] - [ 0.0003308000000000, 0.0000693800000000, 0.0003381100000000 ] - [ 0.0005742100000000, 0.0000173500000000, -0.0000560000000000 ] - [ 0.0001220300000000, 0.0000720800000000, 0.0000814100000000 ] - [ -0.0042087100000000, -0.0003278300000000, -0.0004120300000000 ] - [ 0.0023108900000000, 0.0001208000000000, -0.0015363700000000 ] - [ 0.0001400800000000, -0.0000744400000000, 0.0000957800000000 ] - [ 0.0002941100000000, 0.0002521900000000, -0.0000620300000000 ] - [ 0.0004256200000000, 0.0002631000000000, 0.0000472600000000 ] - [ 0.0002595900000000, -0.0002334300000000, 0.0003612900000000 ] - [ 0.0002983000000000, -0.0002442200000000, -0.0000114500000000 ] - [ 0.0003118900000000, 0.0002506800000000, 0.0004708200000000 ] - [ -0.0172530400000000, 0.0090966600000000, 0.0550235100000000 ] - [ -0.0033325800000000, 0.0013916900000000, -0.0119819000000000 ] - [ 0.0003830200000000, -0.0003106600000000, 0.0004551000000000 ] - [ -0.0001885300000000, -0.0001497200000000, 0.0069964800000000 ] - [ -0.0001489200000000, 0.0001786700000000, -0.0001087000000000 ] - [ 0.0004259200000000, -0.0003779700000000, 0.0005631500000000 ] - [ -0.0004165800000000, 0.0015530100000000, -0.0049687800000000 ] - [ -0.0002818400000000, -0.0004416800000000, -0.0019025500000000 ] - [ -0.0000174900000000, 0.0001113600000000, -0.0000510900000000 ] - [ -0.0000246300000000, -0.0001102600000000, -0.0000531600000000 ] - [ 0.0007101100000000, -0.0024535800000000, 0.0062254100000000 ] - [ 0.0002095800000000, 0.0001049300000000, 0.0002597100000000 ] - [ 0.0000723600000000, 0.0002210800000000, -0.0000797400000000 ] - [ 0.0002672000000000, -0.0002022300000000, 0.0004578200000000 ] - [ 0.0001845500000000, -0.0001085300000000, 0.0002371900000000 ] - [ -0.0004278300000000, 0.0000710000000000, -0.0001698800000000 ] - [ 0.0157911600000000, -0.0246516400000000, -0.0003678900000000 ] - [ -0.0018060200000000, -0.0000332100000000, 0.0112549300000000 ] - [ -0.0004671200000000, -0.0000563100000000, -0.0001904400000000 ] - [ 0.0837034600000000, 0.0064050100000000, -0.1406547900000000 ] - [ -0.0004740000000000, -0.0000867400000000, 0.0000035500000000 ] - [ -0.0005895800000000, 0.0001064000000000, 0.0000573200000000 ] - [ -0.0003288800000000, 0.0001514800000000, 0.0037936100000000 ] - [ -0.0003403900000000, 0.0017408000000000, 0.0144638900000000 ] - [ -0.0004589100000000, 0.0003698900000000, -0.0001935700000000 ] - [ -0.0004131800000000, -0.0003439100000000, -0.0002952100000000 ] - [ -0.0017975500000000, 0.0351950200000000, 0.0048833500000000 ] - [ -0.0098800300000000, -0.0071057500000000, 0.0025140900000000 ] - [ -0.0000028900000000, -0.0000494100000000, -0.0001075800000000 ] - [ -0.0001563100000000, -0.0000762300000000, -0.0005241300000000 ] - [ 0.0046670200000000, -0.0021528900000000, 0.0065168200000000 ] - [ 0.0003067500000000, -0.0000500700000000, -0.0004317500000000 ] - [ 0.0003561600000000, 0.0018689900000000, -0.0036523300000000 ] - [ -0.0000564200000000, 0.0006041000000000, 0.0035188500000000 ] - [ -0.0010994400000000, -0.0003061200000000, 0.0000629400000000 ] - [ -0.0030497900000000, 0.0027005600000000, -0.0032889000000000 ] - [ -0.0000667300000000, -0.0002424100000000, -0.0000846200000000 ] - [ -0.0003528900000000, 0.0004024100000000, -0.0000237400000000 ] - [ 0.0006389800000000, -0.0002842600000000, 0.0026100800000000 ] - [ 0.0010797000000000, 0.0006318600000000, 0.0022283500000000 ] - [ -0.0001119700000000, 0.0001799600000000, -0.0001476900000000 ] - [ -0.0000977900000000, -0.0001815400000000, -0.0001589600000000 ] - [ -0.0077581200000000, -0.0007645700000000, -0.0034621300000000 ] - [ 0.0000718500000000, -0.0000143300000000, -0.0000435500000000 ] - [ -0.0006014800000000, 0.0004576600000000, 0.0008597200000000 ] - [ -0.0000235200000000, 0.0014453300000000, -0.0012886100000000 ] - [ 0.0000841100000000, 0.0000126800000000, -0.0000476800000000 ] - [ 0.0000970200000000, 0.0003121800000000, -0.0000095800000000 ] - [ 0.0007871900000000, -0.0004147300000000, -0.0020835600000000 ] - [ -0.0007132300000000, -0.0008302900000000, 0.0009885900000000 ] - [ 0.0000927200000000, -0.0003110900000000, -0.0000098700000000 ] - [ -0.0003683900000000, -0.0001000000000000, 0.0000965700000000 ] - [ 0.0001090200000000, 0.0000211100000000, -0.0002057300000000 ] - [ -0.0004498100000000, 0.0000579700000000, -0.0003238100000000 ] - [ -0.0003604300000000, 0.0000947900000000, 0.0001094300000000 ] - [ -0.0002329700000000, 0.0001800500000000, -0.0000192600000000 ] - [ -0.0002962000000000, 0.0001762100000000, -0.0001588100000000 ] - [ -0.0002430800000000, -0.0001956100000000, -0.0001861000000000 ] - [ -0.0002106900000000, -0.0000926800000000, -0.0003111900000000 ] - [ -0.0001241600000000, -0.0002114000000000, -0.0001257700000000 ] - [ -0.0001766700000000, -0.0003069400000000, 0.0000427200000000 ] - [ -0.0002879300000000, 0.0002762100000000, -0.0001739500000000 ] - [ -0.0001102300000000, 0.0002166600000000, -0.0001301100000000 ]- atom: 45 displacement: [ 0.0022837764250829, 0.0000000000000000, -0.0097357262307563 ] forces: - [ 0.0277082800000000, -0.0088018800000000, -0.0302328800000000 ] - [ -0.0004951800000000, -0.0000206800000000, 0.0001860700000000 ] - [ -0.0006696200000000, 0.0000116100000000, -0.0000672300000000 ] - [ 0.0025415600000000, 0.0006174900000000, 0.0073876600000000 ] - [ 0.0004902300000000, 0.0011784900000000, 0.0047971300000000 ] - [ -0.0001309300000000, 0.0000708400000000, -0.0000417500000000 ] - [ -0.0001252200000000, -0.0000731300000000, -0.0001349000000000 ] - [ 0.0251397400000000, 0.0337546200000000, -0.0358319000000000 ] - [ 0.0030334400000000, -0.0004615600000000, -0.0038244700000000 ] - [ -0.0002591300000000, 0.0001664700000000, -0.0005138400000000 ] - [ -0.0001896400000000, -0.0004784100000000, 0.0007057500000000 ] - [ -0.0021748200000000, -0.0000605200000000, 0.0035493000000000 ] - [ -0.0000617800000000, -0.0000251900000000, -0.0002323000000000 ] - [ -0.0002792600000000, -0.0000505700000000, 0.0003184700000000 ] - [ -0.0008471500000000, -0.0000259100000000, -0.0000556400000000 ] - [ -0.0000514300000000, 0.0000259500000000, -0.0002280600000000 ] - [ -0.0005727100000000, 0.0000577200000000, -0.0000453600000000 ] - [ 0.0046975500000000, 0.0004527900000000, 0.0003904900000000 ] - [ -0.0018709900000000, -0.0002545800000000, 0.0014933100000000 ] - [ -0.0005915400000000, -0.0000589600000000, -0.0000598000000000 ] - [ -0.0003426000000000, 0.0002427500000000, -0.0001880600000000 ] - [ -0.0003723100000000, 0.0002361500000000, 0.0002036700000000 ] - [ -0.0002052700000000, -0.0002621100000000, -0.0001097700000000 ] - [ -0.0003465400000000, -0.0002553600000000, -0.0002379400000000 ] - [ 0.0000555000000000, 0.0001410900000000, 0.0000378100000000 ] - [ 0.0164197700000000, -0.0072203500000000, -0.0553848700000000 ] - [ 0.0029741300000000, -0.0017542800000000, 0.0114776600000000 ] - [ -0.0000157600000000, -0.0000808700000000, 0.0000532100000000 ] - [ 0.0002253800000000, 0.0004699400000000, -0.0068738700000000 ] - [ 0.0000989800000000, 0.0001472300000000, 0.0000062700000000 ] - [ -0.0004754400000000, 0.0000524100000000, -0.0006628600000000 ] - [ 0.0004672100000000, -0.0018835300000000, 0.0050816500000000 ] - [ 0.0006485900000000, 0.0008387200000000, 0.0024142200000000 ] - [ -0.0003474200000000, 0.0002792200000000, -0.0004536800000000 ] - [ -0.0003404900000000, -0.0002806400000000, -0.0004521600000000 ] - [ -0.0003383600000000, 0.0020706700000000, -0.0057219400000000 ] - [ -0.0001562800000000, 0.0002202100000000, -0.0001543300000000 ] - [ -0.0001227800000000, 0.0001041200000000, -0.0000218800000000 ] - [ -0.0003180500000000, -0.0001232500000000, -0.0005604300000000 ] - [ -0.0001315000000000, -0.0002164700000000, -0.0001310000000000 ] - [ 0.0000848500000000, 0.0001823600000000, 0.0001503700000000 ] - [ -0.0153010800000000, 0.0249002800000000, 0.0002264100000000 ] - [ 0.0022031600000000, -0.0001943900000000, -0.0113023000000000 ] - [ 0.0001242800000000, -0.0001970700000000, 0.0001712600000000 ] - [ -0.0818243600000000, -0.0102654200000000, 0.1399376300000000 ] - [ -0.0001405000000000, -0.0000292700000000, 0.0000738000000000 ] - [ -0.0000248400000000, 0.0000085000000000, 0.0000196000000000 ] - [ 0.0009442000000000, -0.0000460200000000, -0.0038717300000000 ] - [ 0.0008588400000000, -0.0009936100000000, -0.0141197100000000 ] - [ -0.0000711300000000, 0.0002984200000000, -0.0000446700000000 ] - [ -0.0001165200000000, -0.0003235200000000, 0.0000567500000000 ] - [ 0.0022424200000000, -0.0361097900000000, -0.0045590300000000 ] - [ 0.0095267700000000, 0.0069454000000000, -0.0021183000000000 ] - [ 0.0002575700000000, -0.0000218400000000, -0.0002695100000000 ] - [ 0.0004115200000000, 0.0001473700000000, 0.0001454400000000 ] - [ -0.0049635400000000, 0.0022418100000000, -0.0061957600000000 ] - [ -0.0002820800000000, 0.0003716200000000, 0.0004422700000000 ] - [ -0.0003743400000000, -0.0015429200000000, 0.0036349800000000 ] - [ 0.0000278800000000, -0.0009251000000000, -0.0035361900000000 ] - [ 0.0011222600000000, -0.0000142400000000, -0.0000534800000000 ] - [ 0.0031190800000000, -0.0031924700000000, 0.0032202900000000 ] - [ -0.0000465700000000, -0.0002747400000000, 0.0001465300000000 ] - [ 0.0002394700000000, 0.0001137900000000, 0.0000850600000000 ] - [ -0.0005259100000000, 0.0008057200000000, -0.0026693400000000 ] - [ -0.0014221500000000, -0.0003778500000000, -0.0022633000000000 ] - [ 0.0004498500000000, 0.0000749100000000, 0.0001639000000000 ] - [ 0.0004365300000000, -0.0000731000000000, 0.0001760900000000 ] - [ 0.0074590300000000, 0.0005232700000000, 0.0034640200000000 ] - [ 0.0005393400000000, -0.0001009500000000, -0.0000340000000000 ] - [ -0.0000085700000000, -0.0005766300000000, -0.0007836500000000 ] - [ -0.0005986900000000, -0.0013346900000000, 0.0013708400000000 ] - [ 0.0005269800000000, 0.0001024900000000, -0.0000301200000000 ] - [ 0.0004297200000000, 0.0003552000000000, 0.0002460300000000 ] - [ -0.0013189600000000, 0.0010834400000000, 0.0018473300000000 ] - [ 0.0001847300000000, 0.0001626500000000, -0.0012277500000000 ] - [ 0.0004342200000000, -0.0003568000000000, 0.0002464900000000 ] - [ 0.0001087500000000, 0.0000268500000000, 0.0002783900000000 ] - [ 0.0001454500000000, -0.0000931900000000, -0.0001721100000000 ] - [ 0.0007049000000000, 0.0000130300000000, -0.0000522400000000 ] - [ 0.0001020200000000, -0.0000218700000000, 0.0002652300000000 ] - [ 0.0002589400000000, 0.0001403300000000, 0.0000281800000000 ] - [ 0.0002661400000000, 0.0001444300000000, 0.0001471300000000 ] - [ 0.0002127300000000, -0.0001254900000000, 0.0001738600000000 ] - [ 0.0002366500000000, -0.0002277000000000, 0.0003204800000000 ] - [ 0.0002342700000000, -0.0003038400000000, 0.0000628700000000 ] - [ 0.0000640000000000, -0.0002083200000000, 0.0000177900000000 ] - [ 0.0001747600000000, 0.0002401600000000, 0.0002363000000000 ] - [ 0.0002198000000000, 0.0002985400000000, 0.0000660800000000 ]- atom: 49 displacement: [ 0.0099999865340544, 0.0000000000000000, -0.0000164109332381 ] forces: - [ 0.0202788400000000, 0.0121205200000000, 0.0251850500000000 ] - [ -0.0014503600000000, 0.0000547500000000, -0.0001320300000000 ] - [ -0.0014141000000000, 0.0000535800000000, -0.0002399600000000 ] - [ 0.0040143000000000, 0.0003883800000000, 0.0029217300000000 ] - [ 0.0172649900000000, 0.0247493900000000, 0.0023772600000000 ] - [ -0.0011073400000000, 0.0000915900000000, -0.0002861900000000 ] - [ -0.0010729600000000, -0.0000900300000000, -0.0002767000000000 ] - [ 0.0029425300000000, -0.0009988100000000, -0.0012224300000000 ] - [ 0.0007106600000000, -0.0003617200000000, -0.0008940100000000 ] - [ -0.0007848500000000, 0.0003273800000000, -0.0000173800000000 ] - [ -0.0017468600000000, 0.0000324900000000, -0.0006379500000000 ] - [ -0.0011224100000000, -0.0006192800000000, -0.0003260400000000 ] - [ -0.0009120800000000, -0.0000358900000000, -0.0004639700000000 ] - [ -0.0019501000000000, -0.0000070600000000, -0.0000917700000000 ] - [ -0.0011353700000000, -0.0000093700000000, -0.0003067300000000 ] - [ -0.0009173700000000, 0.0000373800000000, -0.0004671100000000 ] - [ -0.0015431100000000, 0.0000430000000000, -0.0002437600000000 ] - [ -0.0010050800000000, -0.0003686000000000, 0.0015994300000000 ] - [ 0.0003121500000000, -0.0000740400000000, -0.0012573100000000 ] - [ -0.0015403500000000, -0.0000443200000000, -0.0002472800000000 ] - [ -0.0012253500000000, 0.0002590500000000, -0.0004815400000000 ] - [ -0.0011677300000000, 0.0002408500000000, -0.0003254100000000 ] - [ -0.0011642500000000, -0.0002416800000000, -0.0000920000000000 ] - [ -0.0012065200000000, -0.0002530600000000, -0.0004370300000000 ] - [ -0.0004155300000000, -0.0001105200000000, -0.0004653900000000 ] - [ 0.0031626400000000, -0.0005009500000000, 0.0037545100000000 ] - [ 0.0468001300000000, -0.0020707800000000, 0.0132509200000000 ] - [ -0.0004129400000000, 0.0001250400000000, -0.0005161500000000 ] - [ 0.0004699700000000, 0.0019843500000000, -0.0018908100000000 ] - [ -0.0006342900000000, -0.0000514700000000, -0.0002584000000000 ] - [ -0.0006259500000000, -0.0000669700000000, -0.0009948300000000 ] - [ -0.0022796700000000, -0.0008534300000000, 0.0053356500000000 ] - [ -0.0001307500000000, -0.0001340100000000, -0.0032441000000000 ] - [ -0.0007798500000000, 0.0005096500000000, -0.0010039600000000 ] - [ -0.0007793600000000, -0.0005093000000000, -0.0009981800000000 ] - [ 0.0000806300000000, 0.0001868400000000, 0.0012292300000000 ] - [ -0.0005977200000000, 0.0003621600000000, -0.0006656900000000 ] - [ -0.0007114400000000, -0.0000575900000000, -0.0008750100000000 ] - [ -0.0006089100000000, 0.0000143500000000, -0.0006649200000000 ] - [ -0.0006102400000000, -0.0003626000000000, -0.0006609300000000 ] - [ 0.0008583700000000, 0.0003398400000000, 0.0005923600000000 ] - [ -0.0012248200000000, 0.0040911100000000, -0.0071282900000000 ] - [ -0.0125029300000000, -0.0020652100000000, 0.0190652000000000 ] - [ 0.0008428100000000, -0.0003469700000000, 0.0006167200000000 ] - [ -0.0026268300000000, 0.0004685600000000, -0.0013677800000000 ] - [ 0.0005285100000000, 0.0000803600000000, 0.0000374800000000 ] - [ 0.0005284200000000, -0.0001082200000000, 0.0000836500000000 ] - [ -0.0151137600000000, 0.0103589600000000, -0.0058239200000000 ] - [ -0.0635965400000000, -0.0502136600000000, -0.0563260000000000 ] - [ 0.0003615400000000, 0.0002465400000000, 0.0003476200000000 ] - [ 0.0003426600000000, -0.0002506200000000, 0.0003443900000000 ] - [ -0.0021680400000000, -0.0000718300000000, -0.0022680700000000 ] - [ -0.0004370500000000, 0.0014253500000000, 0.0036311400000000 ] - [ 0.0012540500000000, -0.0002823400000000, -0.0001252500000000 ] - [ 0.0008727000000000, 0.0002885200000000, 0.0002882600000000 ] - [ -0.0022618000000000, 0.0012762700000000, -0.0021925200000000 ] - [ 0.0006159200000000, 0.0002989700000000, 0.0004100800000000 ] - [ 0.0000480800000000, -0.0006292900000000, 0.0010506100000000 ] - [ 0.0038541300000000, 0.0002315200000000, -0.0016314100000000 ] - [ 0.0008431600000000, -0.0003077300000000, 0.0007593500000000 ] - [ 0.0005561200000000, -0.0007654900000000, 0.0045995700000000 ] - [ 0.0005487200000000, -0.0000729200000000, 0.0001894900000000 ] - [ 0.0006151600000000, 0.0001543300000000, 0.0005647400000000 ] - [ 0.0013607100000000, -0.0015027200000000, -0.0025602200000000 ] - [ 0.0037945500000000, 0.0032467400000000, 0.0029146500000000 ] - [ 0.0011866900000000, -0.0000861600000000, 0.0006182300000000 ] - [ 0.0011838700000000, 0.0000849600000000, 0.0006160900000000 ] - [ -0.0002613800000000, -0.0000427700000000, -0.0001042300000000 ] - [ 0.0011412900000000, -0.0002150600000000, -0.0000150000000000 ] - [ 0.0004231500000000, 0.0008471200000000, 0.0013077200000000 ] - [ 0.0001358400000000, -0.0000995300000000, -0.0003229500000000 ] - [ 0.0011439100000000, 0.0002135600000000, -0.0000184100000000 ] - [ 0.0008855000000000, 0.0004126100000000, 0.0005860500000000 ] - [ 0.0006513300000000, 0.0001288100000000, -0.0007096400000000 ] - [ 0.0000108600000000, -0.0005894600000000, 0.0012601700000000 ] - [ 0.0008846800000000, -0.0004113400000000, 0.0005902100000000 ] - [ 0.0007434600000000, 0.0001888400000000, 0.0005120300000000 ] - [ 0.0011493400000000, -0.0002564900000000, 0.0000880300000000 ] - [ 0.0008546600000000, 0.0002660500000000, 0.0002039400000000 ] - [ 0.0007542900000000, -0.0001910600000000, 0.0005106700000000 ] - [ 0.0009511000000000, 0.0002786800000000, 0.0006838600000000 ] - [ 0.0009001600000000, 0.0000566300000000, 0.0006155900000000 ] - [ 0.0009210500000000, -0.0000673600000000, 0.0005829100000000 ] - [ 0.0009251600000000, -0.0002360500000000, 0.0005383400000000 ] - [ 0.0006843000000000, -0.0004200000000000, 0.0003282900000000 ] - [ 0.0006361700000000, -0.0000598100000000, 0.0004282600000000 ] - [ 0.0005254700000000, 0.0001259500000000, 0.0003410500000000 ] - [ 0.0006912500000000, 0.0004225200000000, 0.0003181500000000 ]- atom: 49 displacement: [ -0.0099999865340544, 0.0000000000000000, 0.0000164109332381 ] forces: - [ -0.0195403300000000, -0.0123453200000000, -0.0259543500000000 ] - [ 0.0009348300000000, -0.0000988300000000, 0.0004162000000000 ] - [ 0.0008982300000000, -0.0000102000000000, 0.0005256100000000 ] - [ -0.0035781900000000, -0.0003570200000000, -0.0031876400000000 ] - [ -0.0178909600000000, -0.0241914000000000, -0.0023745500000000 ] - [ 0.0015661000000000, 0.0000432700000000, 0.0002520500000000 ] - [ 0.0015306700000000, -0.0000419500000000, 0.0002425800000000 ] - [ -0.0034264600000000, 0.0008721400000000, 0.0013140700000000 ] - [ -0.0007707800000000, 0.0008592500000000, 0.0006462000000000 ] - [ 0.0008369400000000, 0.0001720100000000, 0.0002667900000000 ] - [ 0.0018098700000000, -0.0005308600000000, 0.0008967600000000 ] - [ 0.0010687000000000, 0.0001225800000000, 0.0000710800000000 ] - [ 0.0014376300000000, -0.0000083100000000, 0.0001814100000000 ] - [ 0.0014277600000000, -0.0000348700000000, 0.0003722400000000 ] - [ 0.0006218900000000, 0.0000540500000000, 0.0005948200000000 ] - [ 0.0014432500000000, 0.0000059500000000, 0.0001849300000000 ] - [ 0.0010954700000000, 0.0000892700000000, 0.0002798100000000 ] - [ 0.0014488800000000, 0.0004982000000000, -0.0016216900000000 ] - [ 0.0002028400000000, -0.0000545700000000, 0.0012280900000000 ] - [ 0.0010920300000000, -0.0000912500000000, 0.0002832000000000 ] - [ 0.0011796000000000, 0.0002360300000000, 0.0002315800000000 ] - [ 0.0012246000000000, 0.0002587500000000, 0.0005760700000000 ] - [ 0.0012193900000000, -0.0002536100000000, 0.0003450000000000 ] - [ 0.0011606500000000, -0.0002465000000000, 0.0001877300000000 ] - [ 0.0007838000000000, 0.0005032800000000, 0.0009741400000000 ] - [ -0.0035326700000000, 0.0008922600000000, -0.0042326100000000 ] - [ -0.0474008300000000, 0.0024946300000000, -0.0150004200000000 ] - [ 0.0007809800000000, -0.0005175400000000, 0.0010250700000000 ] - [ -0.0004177700000000, -0.0016684200000000, 0.0020071700000000 ] - [ 0.0005858500000000, 0.0003769700000000, 0.0001484300000000 ] - [ 0.0005768400000000, -0.0002579200000000, 0.0008963700000000 ] - [ 0.0023823400000000, 0.0005265600000000, -0.0053037800000000 ] - [ 0.0004998000000000, 0.0005209400000000, 0.0037190900000000 ] - [ 0.0004170900000000, -0.0001190500000000, 0.0005009500000000 ] - [ 0.0004162500000000, 0.0001185200000000, 0.0004947800000000 ] - [ 0.0002906800000000, -0.0005861300000000, -0.0006928500000000 ] - [ 0.0006526800000000, -0.0000364300000000, 0.0007735300000000 ] - [ 0.0006623100000000, 0.0003842100000000, 0.0007706000000000 ] - [ 0.0005600000000000, -0.0003400800000000, 0.0005654700000000 ] - [ 0.0006648300000000, 0.0000373300000000, 0.0007690100000000 ] - [ -0.0011999200000000, -0.0000843300000000, -0.0006085700000000 ] - [ 0.0015652800000000, -0.0038196700000000, 0.0071142800000000 ] - [ 0.0126289600000000, 0.0018138300000000, -0.0192036600000000 ] - [ -0.0011840600000000, 0.0000914300000000, -0.0006328000000000 ] - [ 0.0032265500000000, -0.0005836700000000, 0.0012859800000000 ] - [ -0.0011448100000000, -0.0001993200000000, 0.0000422300000000 ] - [ -0.0011445000000000, 0.0002267600000000, -0.0000051500000000 ] - [ 0.0158812900000000, -0.0100782100000000, 0.0056121600000000 ] - [ 0.0644180900000000, 0.0495985900000000, 0.0585854600000000 ] - [ -0.0008918300000000, 0.0004179100000000, -0.0005894000000000 ] - [ -0.0008721400000000, -0.0004124200000000, -0.0005855300000000 ] - [ 0.0027123000000000, -0.0005940000000000, 0.0024816200000000 ] - [ 0.0001721200000000, -0.0015208500000000, -0.0032736200000000 ] - [ -0.0010019700000000, 0.0002075200000000, -0.0002464000000000 ] - [ -0.0006154600000000, -0.0002141900000000, -0.0006659100000000 ] - [ 0.0020257300000000, -0.0012221100000000, 0.0025928100000000 ] - [ -0.0005880700000000, 0.0000216200000000, -0.0003983400000000 ] - [ -0.0000720100000000, 0.0009533400000000, -0.0010644700000000 ] - [ -0.0039562000000000, -0.0005674600000000, 0.0016374800000000 ] - [ -0.0008185700000000, -0.0000111600000000, -0.0007544400000000 ] - [ -0.0004565800000000, 0.0002710100000000, -0.0046998000000000 ] - [ -0.0006606900000000, -0.0004410000000000, -0.0001248800000000 ] - [ -0.0007273300000000, 0.0003582600000000, -0.0005050100000000 ] - [ -0.0012715600000000, 0.0020616000000000, 0.0025371200000000 ] - [ -0.0040744000000000, -0.0029524300000000, -0.0028916300000000 ] - [ -0.0008522900000000, 0.0003435700000000, -0.0006077500000000 ] - [ -0.0008490800000000, -0.0003425100000000, -0.0006042500000000 ] - [ -0.0000916500000000, -0.0002077700000000, 0.0000502000000000 ] - [ -0.0005297700000000, 0.0000966400000000, -0.0000647400000000 ] - [ -0.0010473100000000, -0.0009536000000000, -0.0012076700000000 ] - [ -0.0007514000000000, 0.0002218700000000, 0.0003950900000000 ] - [ -0.0005328900000000, -0.0000952400000000, -0.0000610900000000 ] - [ -0.0003595500000000, 0.0002502700000000, -0.0003481500000000 ] - [ -0.0011729900000000, 0.0005321100000000, 0.0004523300000000 ] - [ -0.0005488800000000, -0.0000819400000000, -0.0014917700000000 ] - [ -0.0003587200000000, -0.0002519300000000, -0.0003522900000000 ] - [ -0.0010062000000000, -0.0002664200000000, -0.0001398800000000 ] - [ -0.0008919600000000, 0.0001817600000000, -0.0004621600000000 ] - [ -0.0006008700000000, -0.0001910900000000, -0.0005802700000000 ] - [ -0.0010156100000000, 0.0002680600000000, -0.0001384700000000 ] - [ -0.0009282000000000, 0.0000409300000000, -0.0006762700000000 ] - [ -0.0009301600000000, 0.0002630200000000, -0.0006262700000000 ] - [ -0.0009512000000000, -0.0002526100000000, -0.0005947500000000 ] - [ -0.0009006000000000, -0.0000827300000000, -0.0005322500000000 ] - [ -0.0005766900000000, -0.0000918900000000, -0.0003929100000000 ] - [ -0.0007477700000000, -0.0004536000000000, -0.0003657100000000 ] - [ -0.0006372200000000, 0.0003869500000000, -0.0002799800000000 ] - [ -0.0005839800000000, 0.0000892300000000, -0.0003834300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0137891000000000, 0.0156280300000000, 0.0263676400000000 ] - [ -0.0004333700000000, -0.0000008600000000, 0.0001059800000000 ] - [ -0.0003834100000000, 0.0000330000000000, 0.0000948100000000 ] - [ -0.0054437300000000, -0.0016055900000000, 0.0037342200000000 ] - [ 0.0296206500000000, 0.0580027200000000, -0.0020091900000000 ] - [ 0.0000459500000000, 0.0000723200000000, -0.0000587600000000 ] - [ 0.0000578000000000, -0.0000685400000000, -0.0000455500000000 ] - [ 0.0003826500000000, 0.0000299800000000, 0.0022954100000000 ] - [ -0.0005815300000000, 0.0005519800000000, 0.0008308000000000 ] - [ 0.0000195900000000, 0.0002255200000000, 0.0002486300000000 ] - [ -0.0002745200000000, -0.0001580800000000, -0.0001703300000000 ] - [ -0.0004651600000000, -0.0014248100000000, -0.0008277100000000 ] - [ 0.0001062800000000, -0.0000240200000000, -0.0001822800000000 ] - [ -0.0004149100000000, -0.0000287700000000, -0.0000732100000000 ] - [ -0.0003640500000000, 0.0000492400000000, 0.0003143100000000 ] - [ 0.0001052200000000, 0.0000234500000000, -0.0001860200000000 ] - [ -0.0004015700000000, 0.0000640200000000, -0.0000173100000000 ] - [ -0.0015387600000000, -0.0000146300000000, 0.0002765300000000 ] - [ 0.0019433900000000, 0.0001048800000000, 0.0004932000000000 ] - [ -0.0003981300000000, -0.0000649300000000, -0.0000173100000000 ] - [ -0.0001773300000000, 0.0002497800000000, -0.0001718700000000 ] - [ -0.0000765800000000, 0.0002581500000000, 0.0000569400000000 ] - [ -0.0001829000000000, -0.0002375100000000, 0.0001215600000000 ] - [ -0.0001863900000000, -0.0002489900000000, -0.0001659100000000 ] - [ 0.0000985700000000, 0.0001528800000000, 0.0001641500000000 ] - [ 0.0036004500000000, -0.0020657300000000, 0.0056038300000000 ] - [ -0.0050173100000000, 0.1003698400000000, -0.0835103300000000 ] - [ 0.0001050900000000, -0.0001543200000000, 0.0001404900000000 ] - [ 0.0004038100000000, -0.0012707500000000, -0.0009300500000000 ] - [ -0.0001651300000000, 0.0001450500000000, -0.0000271200000000 ] - [ -0.0000916900000000, -0.0001400900000000, -0.0002493200000000 ] - [ 0.0008626400000000, 0.0011106300000000, -0.0010531300000000 ] - [ 0.0005458100000000, -0.0008005900000000, -0.0023321800000000 ] - [ -0.0002602100000000, 0.0002376900000000, -0.0003500400000000 ] - [ -0.0002608100000000, -0.0002369000000000, -0.0003490300000000 ] - [ 0.0004209600000000, -0.0006102100000000, 0.0010818800000000 ] - [ -0.0000530400000000, 0.0001907100000000, -0.0000333100000000 ] - [ -0.0001376300000000, 0.0001796300000000, -0.0002854900000000 ] - [ -0.0000932000000000, -0.0001201400000000, -0.0000520100000000 ] - [ -0.0000613800000000, -0.0001912000000000, -0.0000510200000000 ] - [ -0.0000281200000000, 0.0001597100000000, 0.0000726900000000 ] - [ 0.0033019000000000, 0.0072391200000000, -0.0104446800000000 ] - [ -0.0003435400000000, -0.0111429800000000, 0.0000627700000000 ] - [ -0.0000382200000000, -0.0001603500000000, 0.0000814100000000 ] - [ -0.0013391400000000, 0.0008891700000000, 0.0009895600000000 ] - [ -0.0001908400000000, -0.0000433300000000, 0.0000310100000000 ] - [ -0.0002024400000000, 0.0000395900000000, 0.0000540400000000 ] - [ 0.0092023900000000, 0.0642936000000000, -0.0340962800000000 ] - [ -0.0504721800000000, -0.2429997500000000, 0.0939516500000000 ] - [ -0.0001806300000000, 0.0003199900000000, -0.0000533000000000 ] - [ -0.0001853800000000, -0.0003170800000000, -0.0000678500000000 ] - [ -0.0000051200000000, -0.0003854100000000, -0.0046658400000000 ] - [ 0.0011557300000000, 0.0060576000000000, 0.0026241100000000 ] - [ 0.0003341000000000, -0.0000818500000000, -0.0002228100000000 ] - [ 0.0001954300000000, 0.0000856100000000, -0.0000965700000000 ] - [ 0.0012068200000000, -0.0011101000000000, -0.0000964900000000 ] - [ 0.0001333500000000, 0.0000994800000000, -0.0001419300000000 ] - [ 0.0001143900000000, 0.0007300900000000, -0.0004661000000000 ] - [ 0.0006982200000000, -0.0004209900000000, 0.0004742100000000 ] - [ 0.0001904900000000, -0.0001786900000000, 0.0002283100000000 ] - [ -0.0024298200000000, 0.0024568600000000, -0.0022118800000000 ] - [ 0.0000398400000000, -0.0002127500000000, 0.0000111800000000 ] - [ 0.0000112700000000, 0.0002276200000000, 0.0001585700000000 ] - [ -0.0002325800000000, 0.0018214600000000, 0.0012525200000000 ] - [ 0.0027205700000000, 0.0033965100000000, 0.0029556000000000 ] - [ 0.0003023800000000, 0.0001032100000000, 0.0000851500000000 ] - [ 0.0003020000000000, -0.0001029900000000, 0.0000841100000000 ] - [ -0.0006005300000000, 0.0000635900000000, -0.0008279800000000 ] - [ 0.0004176600000000, -0.0000811600000000, -0.0000366400000000 ] - [ -0.0007044500000000, 0.0009423400000000, 0.0007212700000000 ] - [ 0.0001206500000000, 0.0004298300000000, -0.0003717900000000 ] - [ 0.0004197300000000, 0.0000816700000000, -0.0000372400000000 ] - [ 0.0003473400000000, 0.0003418400000000, 0.0001828500000000 ] - [ -0.0000646900000000, 0.0001046500000000, -0.0003855000000000 ] - [ -0.0005193300000000, -0.0005240800000000, 0.0005546200000000 ] - [ 0.0003460100000000, -0.0003402600000000, 0.0001842700000000 ] - [ -0.0000131400000000, -0.0000111700000000, 0.0002231500000000 ] - [ 0.0003687200000000, -0.0000453400000000, -0.0000667900000000 ] - [ 0.0001800900000000, 0.0000790800000000, -0.0002250700000000 ] - [ -0.0000146800000000, 0.0000093200000000, 0.0002339200000000 ] - [ 0.0001154200000000, 0.0001861700000000, 0.0001398800000000 ] - [ 0.0001010700000000, 0.0001437600000000, 0.0000753700000000 ] - [ 0.0001219100000000, -0.0001488400000000, 0.0000777300000000 ] - [ 0.0001459300000000, -0.0001543900000000, 0.0000350200000000 ] - [ 0.0001349800000000, -0.0002747600000000, 0.0000143900000000 ] - [ 0.0000221700000000, -0.0002686200000000, 0.0001220000000000 ] - [ 0.0000296900000000, 0.0002121500000000, 0.0000332200000000 ] - [ 0.0001393500000000, 0.0002780100000000, 0.0000182700000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0134148000000000, -0.0153353200000000, -0.0270604200000000 ] - [ -0.0000869400000000, -0.0000414200000000, 0.0001779800000000 ] - [ -0.0001369500000000, 0.0000117200000000, 0.0001894300000000 ] - [ 0.0060024600000000, 0.0016360800000000, -0.0040572800000000 ] - [ -0.0281032800000000, -0.0538754700000000, 0.0021038500000000 ] - [ 0.0004074100000000, 0.0000625700000000, 0.0000232900000000 ] - [ 0.0003950300000000, -0.0000619000000000, 0.0000103500000000 ] - [ -0.0008534600000000, -0.0001416600000000, -0.0022259200000000 ] - [ 0.0005290500000000, -0.0000601700000000, -0.0010889800000000 ] - [ 0.0000326700000000, 0.0002754500000000, 0.0000010000000000 ] - [ 0.0003235200000000, -0.0003325600000000, 0.0004195300000000 ] - [ 0.0004360900000000, 0.0009093700000000, 0.0005800500000000 ] - [ 0.0004150800000000, -0.0000193300000000, -0.0001019100000000 ] - [ -0.0001055400000000, -0.0000142300000000, 0.0003560400000000 ] - [ -0.0001562600000000, -0.0000047600000000, -0.0000294100000000 ] - [ 0.0004165200000000, 0.0000205400000000, -0.0000976200000000 ] - [ -0.0000503600000000, 0.0000672000000000, 0.0000525700000000 ] - [ 0.0019750500000000, 0.0001507700000000, -0.0003095900000000 ] - [ -0.0014563100000000, -0.0002282300000000, -0.0005234700000000 ] - [ -0.0000550400000000, -0.0000692200000000, 0.0000524700000000 ] - [ 0.0001269800000000, 0.0002460500000000, -0.0000790800000000 ] - [ 0.0001289100000000, 0.0002420500000000, 0.0001930500000000 ] - [ 0.0002337700000000, -0.0002570200000000, 0.0001297200000000 ] - [ 0.0001360300000000, -0.0002497800000000, -0.0000843800000000 ] - [ 0.0002660800000000, 0.0002393900000000, 0.0003394700000000 ] - [ -0.0039414100000000, 0.0024122200000000, -0.0060813900000000 ] - [ 0.0049839600000000, -0.1017456500000000, 0.0872292800000000 ] - [ 0.0002596900000000, -0.0002362400000000, 0.0003628400000000 ] - [ -0.0003445800000000, 0.0016308800000000, 0.0010657000000000 ] - [ 0.0001129300000000, 0.0001816800000000, -0.0000783700000000 ] - [ 0.0000409900000000, -0.0001875800000000, 0.0001474000000000 ] - [ -0.0008215800000000, -0.0014076800000000, 0.0011765300000000 ] - [ -0.0001865200000000, 0.0011812200000000, 0.0028181700000000 ] - [ -0.0001039800000000, 0.0001544700000000, -0.0001526100000000 ] - [ -0.0001036100000000, -0.0001538300000000, -0.0001540600000000 ] - [ -0.0000520500000000, 0.0002091800000000, -0.0005663800000000 ] - [ 0.0001057100000000, 0.0001376600000000, 0.0001389500000000 ] - [ 0.0000853400000000, 0.0001488300000000, 0.0001790600000000 ] - [ 0.0000416800000000, -0.0002051400000000, -0.0000517800000000 ] - [ 0.0001137500000000, -0.0001352700000000, 0.0001571500000000 ] - [ -0.0003096400000000, 0.0001009300000000, -0.0000846300000000 ] - [ -0.0028762500000000, -0.0069043400000000, 0.0103455900000000 ] - [ 0.0006223800000000, 0.0109188800000000, -0.0003621200000000 ] - [ -0.0002995200000000, -0.0000988000000000, -0.0000929700000000 ] - [ 0.0019405600000000, -0.0009704700000000, -0.0010480800000000 ] - [ -0.0004244100000000, -0.0000764600000000, 0.0000478100000000 ] - [ -0.0004129000000000, 0.0000808000000000, 0.0000242200000000 ] - [ -0.0088672900000000, -0.0649232900000000, 0.0349139300000000 ] - [ 0.0490475000000000, 0.2408829200000000, -0.0981211800000000 ] - [ -0.0003488300000000, 0.0003458100000000, -0.0001883100000000 ] - [ -0.0003434600000000, -0.0003457700000000, -0.0001732700000000 ] - [ 0.0005294700000000, -0.0002854100000000, 0.0049156100000000 ] - [ -0.0014648800000000, -0.0061426000000000, -0.0022866500000000 ] - [ -0.0000738900000000, 0.0000045900000000, -0.0001483800000000 ] - [ 0.0000633900000000, -0.0000082800000000, -0.0002763800000000 ] - [ -0.0014685200000000, 0.0011937500000000, 0.0004710400000000 ] - [ -0.0001075700000000, 0.0002200100000000, 0.0001504000000000 ] - [ -0.0001408500000000, -0.0004178100000000, 0.0004541100000000 ] - [ -0.0007049500000000, 0.0001018400000000, -0.0004904400000000 ] - [ -0.0001687400000000, -0.0001394900000000, -0.0002240200000000 ] - [ 0.0025529800000000, -0.0029984300000000, 0.0021751800000000 ] - [ -0.0001498100000000, -0.0002965100000000, 0.0000506900000000 ] - [ -0.0001207100000000, 0.0002847300000000, -0.0000962400000000 ] - [ 0.0003116000000000, -0.0013319500000000, -0.0013140800000000 ] - [ -0.0029983000000000, -0.0030959100000000, -0.0029510200000000 ] - [ 0.0000344800000000, 0.0001577000000000, -0.0000748300000000 ] - [ 0.0000352800000000, -0.0001565500000000, -0.0000724500000000 ] - [ 0.0002512300000000, -0.0003200800000000, 0.0007904000000000 ] - [ 0.0001976300000000, -0.0000382800000000, -0.0000425400000000 ] - [ 0.0000817100000000, -0.0010486600000000, -0.0006341200000000 ] - [ -0.0007321700000000, -0.0003036800000000, 0.0004467600000000 ] - [ 0.0001951800000000, 0.0000391100000000, -0.0000418300000000 ] - [ 0.0001811700000000, 0.0003231800000000, 0.0000577600000000 ] - [ -0.0004637200000000, 0.0005582100000000, 0.0001380300000000 ] - [ -0.0000104600000000, -0.0001437100000000, -0.0007898800000000 ] - [ 0.0001825500000000, -0.0003235900000000, 0.0000564000000000 ] - [ -0.0002472900000000, -0.0000658400000000, 0.0001472500000000 ] - [ -0.0001081600000000, -0.0000301900000000, -0.0003040500000000 ] - [ 0.0000774300000000, -0.0000013100000000, -0.0001473500000000 ] - [ -0.0002444800000000, 0.0000688100000000, 0.0001363600000000 ] - [ -0.0000903800000000, 0.0001332100000000, -0.0001331200000000 ] - [ -0.0001274300000000, 0.0001750300000000, -0.0000817100000000 ] - [ -0.0001483700000000, -0.0001687900000000, -0.0000850800000000 ] - [ -0.0001197500000000, -0.0001628900000000, -0.0000286000000000 ] - [ -0.0000258400000000, -0.0002349700000000, -0.0000766600000000 ] - [ -0.0001319900000000, -0.0002421100000000, -0.0000602400000000 ] - [ -0.0001394300000000, 0.0002987300000000, 0.0000285400000000 ] - [ -0.0000305100000000, 0.0002330600000000, -0.0000810900000000 ]- atom: 49 displacement: [ -0.0022837764250829, 0.0000000000000000, 0.0097357262307563 ] forces: - [ 0.0240041500000000, 0.0207601700000000, 0.0533321800000000 ] - [ -0.0007278500000000, -0.0000469500000000, 0.0000196200000000 ] - [ -0.0009955600000000, -0.0000166800000000, -0.0000646600000000 ] - [ 0.0067911000000000, 0.0007328400000000, -0.0056548500000000 ] - [ -0.0016718900000000, -0.0002584400000000, 0.0122656600000000 ] - [ -0.0004240500000000, 0.0000740600000000, -0.0001116100000000 ] - [ -0.0004557000000000, -0.0000812300000000, -0.0001908500000000 ] - [ 0.0077126300000000, -0.0004429300000000, -0.0134434200000000 ] - [ 0.0006386500000000, -0.0006491800000000, -0.0046288500000000 ] - [ -0.0009725900000000, 0.0002245600000000, -0.0009251800000000 ] - [ -0.0002223000000000, -0.0003878300000000, 0.0008831600000000 ] - [ -0.0007374400000000, -0.0004159100000000, 0.0040232900000000 ] - [ -0.0003325800000000, -0.0000247200000000, -0.0003099600000000 ] - [ -0.0008073900000000, -0.0003091000000000, 0.0012399800000000 ] - [ -0.0006832100000000, -0.0001834400000000, -0.0011884500000000 ] - [ -0.0003368600000000, 0.0000338500000000, -0.0003039200000000 ] - [ -0.0008830500000000, 0.0000521600000000, -0.0001098000000000 ] - [ 0.0046956800000000, 0.0002821500000000, 0.0015871900000000 ] - [ -0.0086870600000000, -0.0009615500000000, -0.0031780500000000 ] - [ -0.0009037900000000, -0.0000530500000000, -0.0001208100000000 ] - [ -0.0006682000000000, 0.0002595100000000, -0.0003248700000000 ] - [ -0.0007624600000000, 0.0002072700000000, -0.0001002700000000 ] - [ -0.0003989700000000, -0.0002825800000000, 0.0000251900000000 ] - [ -0.0005864200000000, -0.0002438000000000, -0.0002625300000000 ] - [ -0.0000969200000000, 0.0000557700000000, -0.0001689600000000 ] - [ -0.0015735800000000, -0.0048994600000000, -0.0068764900000000 ] - [ 0.0030963300000000, -0.0914990300000000, 0.1946768500000000 ] - [ -0.0001426600000000, -0.0000183000000000, -0.0000879900000000 ] - [ -0.0007567400000000, 0.0045482800000000, -0.0031199100000000 ] - [ -0.0001484200000000, -0.0000310100000000, -0.0006713800000000 ] - [ -0.0005408000000000, -0.0001275000000000, -0.0001850100000000 ] - [ 0.0030168400000000, 0.0014668500000000, 0.0024246300000000 ] - [ 0.0000270700000000, 0.0014781500000000, 0.0025536700000000 ] - [ -0.0004857100000000, 0.0003524900000000, -0.0006307300000000 ] - [ -0.0004851800000000, -0.0003552800000000, -0.0006307600000000 ] - [ 0.0001164800000000, 0.0015178600000000, -0.0025585200000000 ] - [ -0.0002949200000000, 0.0002634100000000, -0.0003461700000000 ] - [ -0.0004139200000000, 0.0000023600000000, -0.0001438500000000 ] - [ -0.0002607000000000, -0.0001549800000000, -0.0007249300000000 ] - [ -0.0002902600000000, -0.0002667900000000, -0.0002756300000000 ] - [ 0.0003236500000000, 0.0002396400000000, 0.0003140000000000 ] - [ -0.0062893900000000, -0.0056514800000000, 0.0085400900000000 ] - [ 0.0201572100000000, -0.0039806100000000, 0.0646479500000000 ] - [ 0.0003693200000000, -0.0002409600000000, 0.0002964500000000 ] - [ -0.0059966200000000, 0.0042835300000000, 0.0128578800000000 ] - [ 0.0000733700000000, 0.0000151700000000, 0.0000974600000000 ] - [ 0.0001559200000000, -0.0000214500000000, 0.0000048900000000 ] - [ -0.0024774400000000, -0.0326238700000000, 0.0044014500000000 ] - [ -0.0417660000000000, 0.1100511200000000, -0.3423359800000000 ] - [ 0.0000502000000000, 0.0002850000000000, 0.0000676700000000 ] - [ 0.0000511700000000, -0.0002979800000000, 0.0001644300000000 ] - [ -0.0014818200000000, 0.0042718900000000, 0.0077055200000000 ] - [ 0.0027967700000000, -0.0000652800000000, 0.0016562000000000 ] - [ 0.0003420200000000, -0.0001313700000000, 0.0001324100000000 ] - [ 0.0007724400000000, 0.0001586400000000, -0.0001108200000000 ] - [ -0.0038254600000000, 0.0005830100000000, 0.0018129400000000 ] - [ 0.0003534200000000, 0.0004124100000000, 0.0012142000000000 ] - [ 0.0005980800000000, -0.0016940500000000, 0.0030555700000000 ] - [ -0.0002503100000000, -0.0009720000000000, -0.0028797200000000 ] - [ 0.0006134500000000, -0.0000864600000000, -0.0004349500000000 ] - [ 0.0043482600000000, -0.0019238400000000, 0.0073368400000000 ] - [ 0.0001239700000000, -0.0001529300000000, 0.0004317100000000 ] - [ 0.0004096300000000, 0.0001831800000000, -0.0000308200000000 ] - [ -0.0029643500000000, -0.0004364400000000, -0.0008925200000000 ] - [ -0.0001140100000000, -0.0007685400000000, -0.0042079900000000 ] - [ 0.0006842300000000, 0.0000248100000000, 0.0003091000000000 ] - [ 0.0006832900000000, -0.0000215600000000, 0.0003196400000000 ] - [ 0.0006869900000000, -0.0008205800000000, 0.0064933200000000 ] - [ 0.0007342700000000, -0.0001380900000000, -0.0000265500000000 ] - [ 0.0018521400000000, -0.0014279300000000, -0.0016815900000000 ] - [ -0.0012026500000000, -0.0009099600000000, 0.0010442200000000 ] - [ 0.0007279900000000, 0.0001397800000000, -0.0000272900000000 ] - [ 0.0005767100000000, 0.0003735400000000, 0.0003570100000000 ] - [ -0.0010355600000000, 0.0006346200000000, 0.0009806900000000 ] - [ 0.0010146600000000, 0.0003846300000000, -0.0002723300000000 ] - [ 0.0005812400000000, -0.0003752800000000, 0.0003581900000000 ] - [ 0.0002987800000000, 0.0000807100000000, 0.0003675600000000 ] - [ 0.0005904300000000, -0.0001966900000000, -0.0004364200000000 ] - [ 0.0006161000000000, 0.0001373000000000, 0.0003992200000000 ] - [ 0.0003296900000000, -0.0000767600000000, 0.0003279200000000 ] - [ 0.0005878400000000, 0.0001899700000000, 0.0002317200000000 ] - [ 0.0004688300000000, 0.0001107900000000, 0.0003320900000000 ] - [ 0.0004437400000000, -0.0001106500000000, 0.0002743700000000 ] - [ 0.0003691600000000, -0.0002223600000000, 0.0003940100000000 ] - [ 0.0003799300000000, -0.0003397200000000, 0.0001655900000000 ] - [ 0.0003529700000000, -0.0000830600000000, 0.0000493700000000 ] - [ 0.0001596000000000, 0.0002674600000000, 0.0003711100000000 ] - [ 0.0003744100000000, 0.0003407400000000, 0.0001311900000000 ]- atom: 49 displacement: [ 0.0022837764250829, 0.0000000000000000, -0.0097357262307563 ] forces: - [ -0.0251361600000000, -0.0221462500000000, -0.0560601400000000 ] - [ 0.0002070500000000, 0.0000038800000000, 0.0002657900000000 ] - [ 0.0004759800000000, 0.0000609400000000, 0.0003495200000000 ] - [ -0.0062848600000000, -0.0006825900000000, 0.0054031100000000 ] - [ 0.0010494900000000, 0.0001247900000000, -0.0122481300000000 ] - [ 0.0008774500000000, 0.0000579000000000, 0.0000753300000000 ] - [ 0.0009087900000000, -0.0000473100000000, 0.0001548100000000 ] - [ -0.0081550700000000, 0.0002897500000000, 0.0134597800000000 ] - [ -0.0006866200000000, 0.0011484600000000, 0.0043835000000000 ] - [ 0.0010262900000000, 0.0002739700000000, 0.0011780000000000 ] - [ 0.0002700900000000, -0.0001051100000000, -0.0006366500000000 ] - [ 0.0006792900000000, -0.0000783300000000, -0.0042823100000000 ] - [ 0.0008519000000000, -0.0000195300000000, 0.0000237200000000 ] - [ 0.0002915600000000, 0.0002665000000000, -0.0009575900000000 ] - [ 0.0001592200000000, 0.0002285100000000, 0.0014749300000000 ] - [ 0.0008567100000000, 0.0000096400000000, 0.0000183300000000 ] - [ 0.0004281100000000, 0.0000769000000000, 0.0001451100000000 ] - [ -0.0042313800000000, -0.0001524800000000, -0.0016515700000000 ] - [ 0.0090849800000000, 0.0008202900000000, 0.0031517700000000 ] - [ 0.0004482800000000, -0.0000791100000000, 0.0001559600000000 ] - [ 0.0006165900000000, 0.0002352400000000, 0.0000739400000000 ] - [ 0.0008132800000000, 0.0002919600000000, 0.0003519700000000 ] - [ 0.0004501700000000, -0.0002124600000000, 0.0002229100000000 ] - [ 0.0005345100000000, -0.0002554300000000, 0.0000114200000000 ] - [ 0.0004628900000000, 0.0003352800000000, 0.0006741500000000 ] - [ 0.0012045200000000, 0.0053236300000000, 0.0063521800000000 ] - [ -0.0019957000000000, 0.0834635500000000, -0.1850828100000000 ] - [ 0.0005085300000000, -0.0003722400000000, 0.0005922100000000 ] - [ 0.0008088700000000, -0.0042557400000000, 0.0032069800000000 ] - [ 0.0000960600000000, 0.0003572400000000, 0.0005688100000000 ] - [ 0.0004890100000000, -0.0001974200000000, 0.0000783300000000 ] - [ -0.0029633700000000, -0.0018123800000000, -0.0022959200000000 ] - [ 0.0003495100000000, -0.0010726100000000, -0.0019901900000000 ] - [ 0.0001193400000000, 0.0000390600000000, 0.0001249600000000 ] - [ 0.0001186700000000, -0.0000362000000000, 0.0001245800000000 ] - [ 0.0002390800000000, -0.0019005400000000, 0.0030415500000000 ] - [ 0.0003469000000000, 0.0000635200000000, 0.0004500700000000 ] - [ 0.0003632900000000, 0.0003236600000000, 0.0000411100000000 ] - [ 0.0002070600000000, -0.0001699100000000, 0.0006185000000000 ] - [ 0.0003422400000000, -0.0000592900000000, 0.0003799900000000 ] - [ -0.0006626300000000, 0.0000176000000000, -0.0003305500000000 ] - [ 0.0066801200000000, 0.0059372100000000, -0.0085108000000000 ] - [ -0.0192997300000000, 0.0035976900000000, -0.0635325900000000 ] - [ -0.0007082400000000, -0.0000162400000000, -0.0003122400000000 ] - [ 0.0066597300000000, -0.0044614000000000, -0.0130394500000000 ] - [ -0.0006861800000000, -0.0001314700000000, -0.0000205000000000 ] - [ -0.0007688600000000, 0.0001373000000000, 0.0000721900000000 ] - [ 0.0031998800000000, 0.0324992800000000, -0.0046585800000000 ] - [ 0.0420589500000000, -0.0997478400000000, 0.3342249500000000 ] - [ -0.0005781700000000, 0.0003837000000000, -0.0003053300000000 ] - [ -0.0005790900000000, -0.0003697700000000, -0.0004021500000000 ] - [ 0.0020034100000000, -0.0049388200000000, -0.0074757600000000 ] - [ -0.0030652700000000, 0.0000153400000000, -0.0012805700000000 ] - [ -0.0000816400000000, 0.0000588600000000, -0.0005065100000000 ] - [ -0.0005143600000000, -0.0000857500000000, -0.0002606900000000 ] - [ 0.0035630600000000, -0.0005104300000000, -0.0014570000000000 ] - [ -0.0003278500000000, -0.0000914700000000, -0.0012101900000000 ] - [ -0.0006260000000000, 0.0020218600000000, -0.0030655200000000 ] - [ 0.0002312500000000, 0.0006553500000000, 0.0028699500000000 ] - [ -0.0005837100000000, -0.0002334300000000, 0.0004461800000000 ] - [ -0.0043073900000000, 0.0014418100000000, -0.0074720400000000 ] - [ -0.0002361700000000, -0.0003622000000000, -0.0003706500000000 ] - [ -0.0005219500000000, 0.0003310100000000, 0.0000949900000000 ] - [ 0.0030852100000000, 0.0009581700000000, 0.0008193900000000 ] - [ -0.0002894700000000, 0.0009860700000000, 0.0041572500000000 ] - [ -0.0003437900000000, 0.0002327000000000, -0.0002934800000000 ] - [ -0.0003424000000000, -0.0002356800000000, -0.0003029500000000 ] - [ -0.0010002900000000, 0.0005663800000000, -0.0064636200000000 ] - [ -0.0001194200000000, 0.0000213000000000, -0.0000512400000000 ] - [ -0.0024558700000000, 0.0012908500000000, 0.0017344500000000 ] - [ 0.0005924400000000, 0.0010203600000000, -0.0009593900000000 ] - [ -0.0001133500000000, -0.0000231200000000, -0.0000508100000000 ] - [ -0.0000478100000000, 0.0002949400000000, -0.0001192500000000 ] - [ 0.0005077600000000, 0.0000379800000000, -0.0012006600000000 ] - [ -0.0015367300000000, -0.0010452700000000, 0.0000152900000000 ] - [ -0.0000521100000000, -0.0002933100000000, -0.0001200000000000 ] - [ -0.0005574500000000, -0.0001534800000000, 0.0000038600000000 ] - [ -0.0003344900000000, 0.0001228700000000, 0.0000646600000000 ] - [ -0.0003542400000000, -0.0000645200000000, -0.0007723300000000 ] - [ -0.0005874600000000, 0.0001498000000000, 0.0000435500000000 ] - [ -0.0005596700000000, 0.0001299600000000, -0.0002253700000000 ] - [ -0.0004961100000000, 0.0002091200000000, -0.0003395400000000 ] - [ -0.0004716300000000, -0.0002089700000000, -0.0002819100000000 ] - [ -0.0003395300000000, -0.0000977100000000, -0.0003846600000000 ] - [ -0.0002667600000000, -0.0001749700000000, -0.0002286600000000 ] - [ -0.0004660000000000, -0.0004312000000000, 0.0000124100000000 ] - [ -0.0002706600000000, 0.0002464800000000, -0.0003078200000000 ] - [ -0.0002618700000000, 0.0001733300000000, -0.0001943100000000 ]- atom: 53 displacement: [ 0.0099999865340544, 0.0000000000000000, -0.0000164109332381 ] forces: - [ 0.0162683200000000, 0.0161954400000000, 0.0023767300000000 ] - [ -0.0017975100000000, 0.0000354600000000, 0.0005473200000000 ] - [ -0.0019137800000000, 0.0000224100000000, -0.0009895700000000 ] - [ 0.0080793500000000, 0.0006016200000000, 0.0024988900000000 ] - [ -0.0028677000000000, 0.0000355100000000, -0.0050055100000000 ] - [ -0.0017040500000000, 0.0001256900000000, -0.0001716400000000 ] - [ -0.0015508800000000, -0.0001031500000000, -0.0005693800000000 ] - [ 0.0000906700000000, -0.0016522000000000, 0.0025013000000000 ] - [ 0.0036635200000000, 0.0019023700000000, 0.0005380700000000 ] - [ -0.0001401300000000, -0.0002881600000000, -0.0004052600000000 ] - [ -0.0008024000000000, -0.0020126500000000, 0.0015773700000000 ] - [ 0.0313950800000000, 0.0043175800000000, -0.0245914700000000 ] - [ -0.0014161200000000, -0.0000415500000000, -0.0005858900000000 ] - [ -0.0018615400000000, 0.0000390500000000, -0.0005578400000000 ] - [ -0.0019685300000000, 0.0000518400000000, -0.0000677500000000 ] - [ -0.0013991600000000, 0.0000443300000000, -0.0006183100000000 ] - [ -0.0020559500000000, 0.0000348500000000, -0.0003047800000000 ] - [ -0.0028400200000000, 0.0001120400000000, -0.0011849000000000 ] - [ -0.0007199200000000, -0.0000660900000000, 0.0001064500000000 ] - [ -0.0021258000000000, -0.0000316200000000, -0.0004021300000000 ] - [ -0.0017071000000000, 0.0002556300000000, -0.0005941700000000 ] - [ -0.0016305500000000, 0.0002474900000000, -0.0003234400000000 ] - [ -0.0016995600000000, -0.0002292600000000, -0.0003709900000000 ] - [ -0.0017216600000000, -0.0002613900000000, -0.0006042300000000 ] - [ -0.0004980900000000, -0.0001089200000000, -0.0007512600000000 ] - [ -0.0020396600000000, 0.0024323800000000, 0.0061116400000000 ] - [ 0.0006910700000000, 0.0005208400000000, -0.0024580900000000 ] - [ -0.0008797600000000, 0.0004050400000000, -0.0009937400000000 ] - [ 0.0588393200000000, 0.0229082500000000, 0.0357050000000000 ] - [ 0.0000766200000000, 0.0004335600000000, 0.0008080400000000 ] - [ -0.0021908600000000, 0.0025009600000000, -0.0066994700000000 ] - [ 0.0043304400000000, -0.0012506200000000, 0.0054264500000000 ] - [ -0.0006053400000000, -0.0005228700000000, -0.0010876300000000 ] - [ -0.0010468100000000, 0.0006352500000000, -0.0013364000000000 ] - [ -0.0010166900000000, -0.0006469400000000, -0.0012973100000000 ] - [ -0.0005810000000000, -0.0000314400000000, -0.0005147800000000 ] - [ -0.0008709400000000, 0.0004470800000000, -0.0009577000000000 ] - [ -0.0008984500000000, -0.0001003400000000, -0.0011171900000000 ] - [ -0.0009409200000000, 0.0001330800000000, -0.0010261900000000 ] - [ -0.0008658400000000, -0.0004438300000000, -0.0009724000000000 ] - [ 0.0011950600000000, 0.0003798500000000, 0.0007527100000000 ] - [ 0.0073700300000000, -0.0003868700000000, -0.0020461500000000 ] - [ 0.0001330700000000, 0.0000964200000000, 0.0005641100000000 ] - [ 0.0013104800000000, -0.0004929300000000, 0.0010028600000000 ] - [ 0.0076026200000000, 0.0046409200000000, -0.0083593400000000 ] - [ 0.0006174800000000, 0.0001049100000000, 0.0001245400000000 ] - [ 0.0011579700000000, -0.0001902900000000, 0.0000936800000000 ] - [ -0.0030717800000000, 0.0004998900000000, 0.0041150200000000 ] - [ -0.0000454100000000, 0.0016444500000000, 0.0030659900000000 ] - [ 0.0008633100000000, 0.0001273300000000, 0.0003615900000000 ] - [ 0.0004821300000000, -0.0002636400000000, 0.0007134900000000 ] - [ -0.0018830200000000, -0.0016714100000000, -0.0041958800000000 ] - [ -0.1041930500000000, -0.0596569800000000, -0.0235740500000000 ] - [ 0.0010783000000000, 0.0001844600000000, -0.0012698400000000 ] - [ 0.0007481400000000, 0.0008180700000000, 0.0030165500000000 ] - [ -0.0048888200000000, 0.0019541800000000, -0.0025478100000000 ] - [ -0.0010903700000000, 0.0002476400000000, -0.0006650900000000 ] - [ -0.0098591600000000, 0.0012362500000000, 0.0195756700000000 ] - [ -0.0011569600000000, -0.0050281100000000, -0.0072193100000000 ] - [ 0.0119352500000000, 0.0022932200000000, 0.0027935000000000 ] - [ -0.0142521000000000, 0.0075274300000000, 0.0024014900000000 ] - [ 0.0002158500000000, -0.0003628700000000, -0.0001805500000000 ] - [ 0.0009910400000000, -0.0011272400000000, 0.0011455700000000 ] - [ -0.0023072100000000, 0.0000120700000000, -0.0048184200000000 ] - [ 0.0011968300000000, 0.0006435600000000, 0.0015938700000000 ] - [ 0.0016561400000000, -0.0001763400000000, 0.0008517200000000 ] - [ 0.0015716100000000, 0.0001783200000000, 0.0008967500000000 ] - [ 0.0013576300000000, -0.0002105900000000, 0.0001414600000000 ] - [ 0.0015097600000000, -0.0002785100000000, -0.0000056000000000 ] - [ 0.0005762400000000, 0.0003569300000000, 0.0002305100000000 ] - [ 0.0012741800000000, 0.0001913000000000, -0.0001827800000000 ] - [ 0.0014742100000000, 0.0002832000000000, -0.0000060900000000 ] - [ 0.0011413300000000, 0.0004472800000000, 0.0007677800000000 ] - [ 0.0007593000000000, 0.0000905300000000, 0.0005949600000000 ] - [ 0.0004648500000000, -0.0002786300000000, 0.0005470900000000 ] - [ 0.0011513700000000, -0.0004453100000000, 0.0008011500000000 ] - [ 0.0011234300000000, 0.0002852900000000, 0.0006382300000000 ] - [ 0.0013689300000000, -0.0003624600000000, 0.0003615700000000 ] - [ 0.0013905000000000, 0.0003719100000000, 0.0001824300000000 ] - [ 0.0011103100000000, -0.0002866900000000, 0.0006567600000000 ] - [ 0.0013012100000000, 0.0002979100000000, 0.0008700300000000 ] - [ 0.0013004600000000, 0.0000207900000000, 0.0008478800000000 ] - [ 0.0012995500000000, -0.0000206400000000, 0.0008599800000000 ] - [ 0.0013468000000000, -0.0002952400000000, 0.0008531600000000 ] - [ 0.0009557500000000, -0.0004908200000000, 0.0004669200000000 ] - [ 0.0008189500000000, -0.0000420200000000, 0.0005601700000000 ] - [ 0.0008687500000000, -0.0000012900000000, 0.0005075600000000 ] - [ 0.0009514000000000, 0.0004880600000000, 0.0004763200000000 ]- atom: 53 displacement: [ -0.0099999865340544, 0.0000000000000000, 0.0000164109332381 ] forces: - [ -0.0156896700000000, -0.0156776200000000, -0.0026306200000000 ] - [ 0.0012697900000000, -0.0000817100000000, -0.0002762800000000 ] - [ 0.0013866000000000, 0.0000180700000000, 0.0012818900000000 ] - [ -0.0075304800000000, -0.0005623600000000, -0.0027758300000000 ] - [ 0.0024297800000000, 0.0001008200000000, 0.0050126300000000 ] - [ 0.0021522300000000, 0.0000082400000000, 0.0001326000000000 ] - [ 0.0019954500000000, -0.0000277300000000, 0.0005344800000000 ] - [ -0.0005356500000000, 0.0015141400000000, -0.0024539400000000 ] - [ -0.0036911000000000, -0.0014146100000000, -0.0008557500000000 ] - [ 0.0001318300000000, 0.0007813400000000, 0.0006400900000000 ] - [ 0.0008569400000000, 0.0015312900000000, -0.0013379000000000 ] - [ -0.0325410100000000, -0.0049633300000000, 0.0259125400000000 ] - [ 0.0019329100000000, -0.0000026600000000, 0.0003002800000000 ] - [ 0.0013352100000000, -0.0000817500000000, 0.0008379600000000 ] - [ 0.0014402100000000, -0.0000081400000000, 0.0003526800000000 ] - [ 0.0019168800000000, -0.0000016700000000, 0.0003329300000000 ] - [ 0.0015972600000000, 0.0000962900000000, 0.0003386200000000 ] - [ 0.0032740800000000, 0.0000221500000000, 0.0011361600000000 ] - [ 0.0011738400000000, -0.0000651600000000, -0.0001382500000000 ] - [ 0.0016671800000000, -0.0001028900000000, 0.0004369300000000 ] - [ 0.0016518000000000, 0.0002393400000000, 0.0003419700000000 ] - [ 0.0016765200000000, 0.0002518800000000, 0.0005728600000000 ] - [ 0.0017445400000000, -0.0002657900000000, 0.0006200500000000 ] - [ 0.0016661600000000, -0.0002381000000000, 0.0003522300000000 ] - [ 0.0008588300000000, 0.0004972700000000, 0.0012522700000000 ] - [ 0.0016335300000000, -0.0020716000000000, -0.0065610500000000 ] - [ -0.0010549900000000, -0.0009118100000000, 0.0019615000000000 ] - [ 0.0012447800000000, -0.0007971200000000, 0.0014984400000000 ] - [ -0.0580788500000000, -0.0224142400000000, -0.0351368800000000 ] - [ -0.0001372900000000, -0.0001059000000000, -0.0009437000000000 ] - [ 0.0021420500000000, -0.0028403700000000, 0.0066536000000000 ] - [ -0.0042796600000000, 0.0009284200000000, -0.0053361400000000 ] - [ 0.0009682700000000, 0.0009101000000000, 0.0015895400000000 ] - [ 0.0006792100000000, -0.0002419400000000, 0.0008285900000000 ] - [ 0.0006484500000000, 0.0002536800000000, 0.0007884300000000 ] - [ 0.0009453000000000, -0.0003620700000000, 0.0010200400000000 ] - [ 0.0009208800000000, -0.0001190600000000, 0.0010599300000000 ] - [ 0.0008437000000000, 0.0004263800000000, 0.0010087900000000 ] - [ 0.0008853300000000, -0.0004579100000000, 0.0009188900000000 ] - [ 0.0009155500000000, 0.0001162600000000, 0.0010750900000000 ] - [ -0.0015283700000000, -0.0001192400000000, -0.0007604500000000 ] - [ -0.0068837500000000, 0.0006210100000000, 0.0020377700000000 ] - [ 0.0002020300000000, -0.0003580400000000, -0.0005630400000000 ] - [ -0.0016444900000000, 0.0002337400000000, -0.0010135600000000 ] - [ -0.0069087200000000, -0.0046550100000000, 0.0081833500000000 ] - [ -0.0012252900000000, -0.0002232200000000, -0.0000455900000000 ] - [ -0.0017726000000000, 0.0003098000000000, -0.0000165600000000 ] - [ 0.0036720600000000, -0.0003719900000000, -0.0041686400000000 ] - [ 0.0005648300000000, -0.0009657000000000, -0.0028094300000000 ] - [ -0.0013932500000000, 0.0005375700000000, -0.0005986000000000 ] - [ -0.0010068900000000, -0.0003981400000000, -0.0009545200000000 ] - [ 0.0024105600000000, 0.0010019200000000, 0.0044046700000000 ] - [ 0.1040001000000000, 0.0587348900000000, 0.0217284900000000 ] - [ -0.0008187600000000, -0.0002695400000000, 0.0009220100000000 ] - [ -0.0004696300000000, -0.0007442000000000, -0.0034214200000000 ] - [ 0.0046079700000000, -0.0018729400000000, 0.0029372400000000 ] - [ 0.0011375400000000, 0.0000826900000000, 0.0007055500000000 ] - [ 0.0100444600000000, -0.0008664600000000, -0.0195180700000000 ] - [ 0.0011178000000000, 0.0047442200000000, 0.0072564800000000 ] - [ -0.0121110400000000, -0.0026683100000000, -0.0028055600000000 ] - [ 0.0144735500000000, -0.0078769600000000, -0.0023132100000000 ] - [ -0.0003141900000000, -0.0001495100000000, 0.0002634800000000 ] - [ -0.0011039700000000, 0.0016446000000000, -0.0010957000000000 ] - [ 0.0023970900000000, 0.0005108300000000, 0.0047758200000000 ] - [ -0.0015355700000000, -0.0003823100000000, -0.0015955800000000 ] - [ -0.0013147000000000, 0.0004349200000000, -0.0008383000000000 ] - [ -0.0012287500000000, -0.0004369100000000, -0.0008823300000000 ] - [ -0.0016914600000000, -0.0000487000000000, -0.0001575200000000 ] - [ -0.0008910700000000, 0.0001572000000000, -0.0000734600000000 ] - [ -0.0011903400000000, -0.0004748600000000, -0.0001506700000000 ] - [ -0.0018800000000000, -0.0000670900000000, 0.0002589700000000 ] - [ -0.0008555600000000, -0.0001620300000000, -0.0000728200000000 ] - [ -0.0006101000000000, 0.0002161200000000, -0.0005240200000000 ] - [ -0.0012838000000000, 0.0005705000000000, -0.0008335400000000 ] - [ -0.0009921800000000, -0.0003843300000000, -0.0007878300000000 ] - [ -0.0006201200000000, -0.0002185600000000, -0.0005575900000000 ] - [ -0.0013802700000000, -0.0003619100000000, -0.0002661200000000 ] - [ -0.0011066700000000, 0.0002846900000000, -0.0007306100000000 ] - [ -0.0011278400000000, -0.0002941400000000, -0.0005536000000000 ] - [ -0.0013658700000000, 0.0003630900000000, -0.0002848300000000 ] - [ -0.0012719900000000, 0.0000214500000000, -0.0008607400000000 ] - [ -0.0013230100000000, 0.0002973700000000, -0.0008515900000000 ] - [ -0.0013219600000000, -0.0002978700000000, -0.0008645400000000 ] - [ -0.0013164600000000, -0.0000238800000000, -0.0008436200000000 ] - [ -0.0008431700000000, -0.0000202900000000, -0.0005280900000000 ] - [ -0.0009272100000000, -0.0004685100000000, -0.0004963500000000 ] - [ -0.0009762300000000, 0.0005107000000000, -0.0004435400000000 ] - [ -0.0008390600000000, 0.0000232100000000, -0.0005378400000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0213780300000000, 0.0319331100000000, 0.0068890900000000 ] - [ -0.0006201200000000, -0.0000991200000000, 0.0000149100000000 ] - [ -0.0008527100000000, -0.0002246100000000, 0.0001597100000000 ] - [ 0.0028081800000000, 0.0003002200000000, -0.0006772200000000 ] - [ 0.0001967100000000, 0.0003948400000000, 0.0013559100000000 ] - [ -0.0002197400000000, 0.0000823300000000, -0.0000876300000000 ] - [ -0.0003079200000000, -0.0000719400000000, -0.0001441300000000 ] - [ 0.0001326100000000, -0.0015995800000000, 0.0005227500000000 ] - [ 0.0007845300000000, -0.0031343300000000, -0.0047055400000000 ] - [ -0.0008994600000000, 0.0003889700000000, -0.0010352600000000 ] - [ 0.0012855300000000, -0.0014177800000000, 0.0013890000000000 ] - [ 0.0049775800000000, 0.0036048900000000, -0.0010394600000000 ] - [ -0.0001779100000000, -0.0000281500000000, -0.0002623700000000 ] - [ -0.0007112500000000, -0.0000139600000000, 0.0000355600000000 ] - [ -0.0006825100000000, 0.0000082000000000, -0.0000013500000000 ] - [ -0.0001779300000000, 0.0000275500000000, -0.0002635600000000 ] - [ -0.0007082000000000, 0.0000567200000000, -0.0000786400000000 ] - [ 0.0000619200000000, 0.0000175400000000, 0.0000802500000000 ] - [ -0.0002827900000000, -0.0001095100000000, -0.0000789700000000 ] - [ -0.0007235600000000, -0.0000585600000000, -0.0000816000000000 ] - [ -0.0004691700000000, 0.0002497300000000, -0.0002498400000000 ] - [ -0.0004212800000000, 0.0002463800000000, 0.0000012800000000 ] - [ -0.0004106800000000, -0.0002468700000000, 0.0000024500000000 ] - [ -0.0004676800000000, -0.0002528100000000, -0.0002492200000000 ] - [ -0.0000360400000000, 0.0000613900000000, -0.0000964400000000 ] - [ -0.0001369100000000, 0.0046528200000000, 0.0000309700000000 ] - [ -0.0004470800000000, 0.0001278300000000, -0.0018684500000000 ] - [ -0.0000746200000000, -0.0000965100000000, 0.0000125900000000 ] - [ 0.0249424700000000, 0.0880609200000000, 0.0731560300000000 ] - [ -0.0000096900000000, -0.0003582900000000, -0.0014522100000000 ] - [ -0.0001804500000000, 0.0011386000000000, -0.0004791300000000 ] - [ -0.0016412000000000, -0.0019407900000000, -0.0035341500000000 ] - [ -0.0000349500000000, 0.0001320100000000, -0.0000422300000000 ] - [ -0.0004034200000000, 0.0003095600000000, -0.0005278200000000 ] - [ -0.0004076000000000, -0.0003151600000000, -0.0005383300000000 ] - [ -0.0001627000000000, 0.0000957800000000, -0.0002080400000000 ] - [ -0.0002092800000000, 0.0002359200000000, -0.0002157200000000 ] - [ -0.0002587700000000, 0.0000838000000000, -0.0003130700000000 ] - [ -0.0002646700000000, -0.0000893300000000, -0.0003273000000000 ] - [ -0.0002090600000000, -0.0002361500000000, -0.0002146800000000 ] - [ 0.0001791800000000, 0.0002137000000000, 0.0002413100000000 ] - [ -0.0008906100000000, -0.0006813800000000, -0.0000112100000000 ] - [ 0.0002779300000000, 0.0000655100000000, 0.0007417300000000 ] - [ 0.0002332100000000, -0.0002033800000000, 0.0001992300000000 ] - [ 0.0067703100000000, 0.0016184900000000, -0.0057709700000000 ] - [ -0.0000116000000000, 0.0000187200000000, 0.0001236000000000 ] - [ 0.0000066600000000, 0.0000566000000000, -0.0000016200000000 ] - [ 0.0006265300000000, -0.0001004400000000, 0.0022967900000000 ] - [ 0.0017744500000000, 0.0064687400000000, 0.0004571000000000 ] - [ -0.0000202400000000, 0.0002914000000000, 0.0000342200000000 ] - [ -0.0000144600000000, -0.0002876800000000, 0.0000631800000000 ] - [ -0.0009861600000000, -0.0014896400000000, -0.0007349900000000 ] - [ -0.0599965600000000, -0.1872071300000000, -0.1076223200000000 ] - [ -0.0001006500000000, -0.0000292600000000, 0.0005585000000000 ] - [ 0.0009127000000000, 0.0000548900000000, -0.0001849800000000 ] - [ -0.0020362800000000, 0.0005423100000000, 0.0030033600000000 ] - [ 0.0010162100000000, 0.0004466700000000, 0.0020509100000000 ] - [ -0.0012348200000000, -0.0079365700000000, 0.0003125000000000 ] - [ -0.0034969600000000, 0.0049644200000000, 0.0051604400000000 ] - [ 0.0021159900000000, -0.0010956300000000, -0.0002179200000000 ] - [ 0.0036163800000000, 0.0608695500000000, 0.0321495500000000 ] - [ -0.0000147300000000, -0.0001044800000000, 0.0004741200000000 ] - [ -0.0002267800000000, -0.0001576400000000, -0.0003867400000000 ] - [ -0.0000444500000000, 0.0016592500000000, -0.0014235800000000 ] - [ 0.0002431900000000, 0.0002776300000000, 0.0000836100000000 ] - [ 0.0005462500000000, 0.0000469300000000, 0.0002317700000000 ] - [ 0.0005537300000000, -0.0000445100000000, 0.0002429300000000 ] - [ 0.0005637100000000, -0.0000726300000000, 0.0003158200000000 ] - [ 0.0006195400000000, -0.0001141500000000, -0.0000324200000000 ] - [ 0.0000107600000000, 0.0000036900000000, 0.0000555200000000 ] - [ -0.0001067300000000, -0.0001321500000000, 0.0001106100000000 ] - [ 0.0006158700000000, 0.0001191100000000, -0.0000281500000000 ] - [ 0.0004953100000000, 0.0003619100000000, 0.0002956500000000 ] - [ -0.0000461800000000, 0.0003266400000000, 0.0000945000000000 ] - [ -0.0000366700000000, -0.0002944700000000, 0.0000363100000000 ] - [ 0.0004972400000000, -0.0003649700000000, 0.0002923700000000 ] - [ 0.0001975300000000, 0.0000478800000000, 0.0003091500000000 ] - [ 0.0004521400000000, -0.0001237700000000, -0.0000769000000000 ] - [ 0.0004614800000000, 0.0001129100000000, -0.0000585100000000 ] - [ 0.0001991400000000, -0.0000483300000000, 0.0003090100000000 ] - [ 0.0003578900000000, 0.0001952200000000, 0.0002270700000000 ] - [ 0.0003316400000000, 0.0001231600000000, 0.0002208100000000 ] - [ 0.0003301200000000, -0.0001235300000000, 0.0002196200000000 ] - [ 0.0003551800000000, -0.0001975200000000, 0.0002321400000000 ] - [ 0.0002913800000000, -0.0003182000000000, 0.0001004400000000 ] - [ 0.0001827000000000, -0.0001915700000000, 0.0001622000000000 ] - [ 0.0001804100000000, 0.0002004300000000, 0.0001661500000000 ] - [ 0.0002909400000000, 0.0003176000000000, 0.0000999600000000 ]- atom: 53 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0193301500000000, -0.0292684000000000, -0.0070891600000000 ] - [ 0.0000951500000000, 0.0000530800000000, 0.0002708300000000 ] - [ 0.0003322000000000, 0.0002641300000000, 0.0001247400000000 ] - [ -0.0022671000000000, -0.0002472400000000, 0.0003953400000000 ] - [ -0.0006296700000000, -0.0002759900000000, -0.0012960900000000 ] - [ 0.0006698800000000, 0.0000507100000000, 0.0000516700000000 ] - [ 0.0007569300000000, -0.0000573800000000, 0.0001070600000000 ] - [ -0.0005906000000000, 0.0014602600000000, -0.0004903600000000 ] - [ -0.0008102400000000, 0.0036767200000000, 0.0045026300000000 ] - [ 0.0009219000000000, 0.0000907700000000, 0.0012751300000000 ] - [ -0.0012124100000000, 0.0009046100000000, -0.0011339300000000 ] - [ -0.0047836900000000, -0.0039411700000000, 0.0005838900000000 ] - [ 0.0006955100000000, -0.0000162300000000, -0.0000239000000000 ] - [ 0.0001864600000000, -0.0000293800000000, 0.0002491400000000 ] - [ 0.0001589900000000, 0.0000356700000000, 0.0002843900000000 ] - [ 0.0006966600000000, 0.0000152900000000, -0.0000227900000000 ] - [ 0.0002515100000000, 0.0000730700000000, 0.0001136200000000 ] - [ 0.0003931100000000, 0.0001150500000000, -0.0001129300000000 ] - [ 0.0007302500000000, -0.0000212800000000, 0.0000408700000000 ] - [ 0.0002659700000000, -0.0000747200000000, 0.0001161500000000 ] - [ 0.0004153800000000, 0.0002451500000000, -0.0000019900000000 ] - [ 0.0004690400000000, 0.0002528200000000, 0.0002478900000000 ] - [ 0.0004584500000000, -0.0002483300000000, 0.0002471900000000 ] - [ 0.0004139500000000, -0.0002466100000000, -0.0000019900000000 ] - [ 0.0004004200000000, 0.0003285500000000, 0.0005998500000000 ] - [ -0.0002240700000000, -0.0042374600000000, -0.0005486300000000 ] - [ 0.0000805000000000, -0.0004955100000000, 0.0013204000000000 ] - [ 0.0004372500000000, -0.0002934800000000, 0.0004896000000000 ] - [ -0.0257875100000000, -0.0886351300000000, -0.0767530800000000 ] - [ -0.0000369600000000, 0.0006985900000000, 0.0013496900000000 ] - [ 0.0001219100000000, -0.0014341100000000, 0.0003514400000000 ] - [ 0.0016918100000000, 0.0015676400000000, 0.0036223800000000 ] - [ 0.0003983500000000, 0.0002587200000000, 0.0005453300000000 ] - [ 0.0000365700000000, 0.0000824800000000, 0.0000210200000000 ] - [ 0.0000406000000000, -0.0000770500000000, 0.0000310400000000 ] - [ 0.0005253900000000, -0.0004847000000000, 0.0007105200000000 ] - [ 0.0002599600000000, 0.0000909100000000, 0.0003181500000000 ] - [ 0.0002052800000000, 0.0002411600000000, 0.0002067300000000 ] - [ 0.0002108700000000, -0.0002352800000000, 0.0002209300000000 ] - [ 0.0002595300000000, -0.0000903200000000, 0.0003177500000000 ] - [ -0.0005169300000000, 0.0000446400000000, -0.0002555100000000 ] - [ 0.0012086500000000, 0.0009370900000000, 0.0000326400000000 ] - [ 0.0000643000000000, -0.0003249500000000, -0.0007122300000000 ] - [ -0.0005703000000000, -0.0000548000000000, -0.0002119100000000 ] - [ -0.0060844100000000, -0.0017495000000000, 0.0056484500000000 ] - [ -0.0006003500000000, -0.0001355800000000, -0.0000459300000000 ] - [ -0.0006178800000000, 0.0000611000000000, 0.0000784300000000 ] - [ -0.0000104700000000, 0.0001862700000000, -0.0023631300000000 ] - [ -0.0011764700000000, -0.0057334100000000, -0.0001558900000000 ] - [ -0.0005063500000000, 0.0003753000000000, -0.0002723700000000 ] - [ -0.0005137200000000, -0.0003785000000000, -0.0003018500000000 ] - [ 0.0015112900000000, 0.0008167300000000, 0.0009711600000000 ] - [ 0.0587948600000000, 0.1856464500000000, 0.1122551800000000 ] - [ 0.0003549000000000, -0.0000438600000000, -0.0009358900000000 ] - [ -0.0006460700000000, 0.0000218300000000, -0.0001812300000000 ] - [ 0.0017784500000000, -0.0004684800000000, -0.0026444100000000 ] - [ -0.0010048900000000, -0.0001220900000000, -0.0020563000000000 ] - [ 0.0012621800000000, 0.0083056100000000, 0.0000195800000000 ] - [ 0.0034052700000000, -0.0052430400000000, -0.0051136900000000 ] - [ -0.0020343800000000, 0.0007920200000000, 0.0002391400000000 ] - [ -0.0036486900000000, -0.0620510300000000, -0.0330202600000000 ] - [ -0.0000925300000000, -0.0004174600000000, -0.0004055700000000 ] - [ 0.0001052600000000, 0.0006583900000000, 0.0004484100000000 ] - [ 0.0001644300000000, -0.0011109200000000, 0.0013315900000000 ] - [ -0.0005798800000000, -0.0000184600000000, -0.0000988900000000 ] - [ -0.0002037200000000, 0.0002102700000000, -0.0002163000000000 ] - [ -0.0002109700000000, -0.0002127000000000, -0.0002259400000000 ] - [ -0.0008994000000000, -0.0001842200000000, -0.0003272100000000 ] - [ -0.0000024500000000, -0.0000038500000000, -0.0000453700000000 ] - [ -0.0006218500000000, -0.0001204300000000, 0.0000223500000000 ] - [ -0.0005067900000000, 0.0002473600000000, -0.0000320000000000 ] - [ 0.0000008300000000, -0.0000012000000000, -0.0000497700000000 ] - [ 0.0000354900000000, 0.0003052900000000, -0.0000550700000000 ] - [ -0.0004815900000000, 0.0003406400000000, -0.0003335400000000 ] - [ -0.0004905500000000, -0.0003720500000000, -0.0002751000000000 ] - [ 0.0000337200000000, -0.0003026200000000, -0.0000514700000000 ] - [ -0.0004540300000000, -0.0001216900000000, 0.0000640700000000 ] - [ -0.0001920200000000, 0.0000491000000000, -0.0002955900000000 ] - [ -0.0002016800000000, -0.0000385400000000, -0.0003137200000000 ] - [ -0.0004544100000000, 0.0001219300000000, 0.0000642100000000 ] - [ -0.0003284300000000, 0.0001248100000000, -0.0002176200000000 ] - [ -0.0003565600000000, 0.0001959500000000, -0.0002268800000000 ] - [ -0.0003549700000000, -0.0001960900000000, -0.0002266600000000 ] - [ -0.0003252700000000, -0.0001223400000000, -0.0002224800000000 ] - [ -0.0001778300000000, -0.0001955400000000, -0.0001617200000000 ] - [ -0.0002928600000000, -0.0003213600000000, -0.0000996800000000 ] - [ -0.0002906300000000, 0.0003122300000000, -0.0001029000000000 ] - [ -0.0001776800000000, 0.0001961200000000, -0.0001616700000000 ]- atom: 53 displacement: [ -0.0022837764250829, 0.0000000000000000, 0.0097357262307563 ] forces: - [ -0.0017510300000000, -0.0101232900000000, 0.0124852600000000 ] - [ -0.0002247300000000, -0.0006225000000000, -0.0011673400000000 ] - [ -0.0007848800000000, -0.0005134500000000, 0.0011030400000000 ] - [ 0.0019126700000000, -0.0009549800000000, -0.0076453400000000 ] - [ -0.0062946800000000, 0.0007949900000000, 0.0015875600000000 ] - [ 0.0002166800000000, 0.0000518000000000, -0.0001881500000000 ] - [ -0.0002878000000000, -0.0000597700000000, 0.0000135700000000 ] - [ 0.0020175100000000, 0.0006752100000000, -0.0030710000000000 ] - [ 0.0027916800000000, 0.0044974200000000, -0.0096718300000000 ] - [ -0.0092309200000000, -0.0021997100000000, -0.0048630800000000 ] - [ 0.0042261100000000, 0.0004297100000000, 0.0022137400000000 ] - [ -0.0268516600000000, -0.0034724200000000, 0.0321673900000000 ] - [ 0.0000540400000000, -0.0000258400000000, -0.0002154300000000 ] - [ -0.0006373900000000, -0.0000816100000000, 0.0003927700000000 ] - [ -0.0003301600000000, -0.0000463600000000, -0.0002339000000000 ] - [ 0.0000331500000000, 0.0000230900000000, -0.0001898900000000 ] - [ -0.0004808300000000, 0.0000571800000000, -0.0000788500000000 ] - [ 0.0004967400000000, 0.0000617600000000, 0.0010025100000000 ] - [ -0.0005126100000000, -0.0000629600000000, -0.0010612100000000 ] - [ -0.0004657100000000, -0.0000633600000000, 0.0000134500000000 ] - [ -0.0002583600000000, 0.0002531000000000, -0.0002021800000000 ] - [ -0.0002225400000000, 0.0002405400000000, -0.0000103700000000 ] - [ -0.0001657700000000, -0.0002542100000000, 0.0001360600000000 ] - [ -0.0002325500000000, -0.0002465700000000, -0.0001719500000000 ] - [ -0.0000393900000000, -0.0000554000000000, -0.0001859300000000 ] - [ 0.0040377300000000, -0.0036062300000000, 0.0012551300000000 ] - [ -0.0017681700000000, -0.0040942000000000, -0.0033936700000000 ] - [ 0.0002488900000000, -0.0003407800000000, 0.0005506000000000 ] - [ 0.0185513400000000, 0.0635606400000000, 0.1603321000000000 ] - [ -0.0001730200000000, 0.0007725700000000, -0.0046721500000000 ] - [ 0.0001878000000000, -0.0023796900000000, 0.0087258800000000 ] - [ -0.0035086600000000, 0.0051895700000000, -0.0087689500000000 ] - [ -0.0003126300000000, 0.0001298100000000, -0.0005251000000000 ] - [ -0.0002679400000000, 0.0002493600000000, -0.0003474200000000 ] - [ -0.0003163800000000, -0.0002566900000000, -0.0004300000000000 ] - [ 0.0004090100000000, -0.0001269200000000, 0.0007450300000000 ] - [ -0.0000836700000000, 0.0001986500000000, -0.0000856000000000 ] - [ -0.0002004000000000, 0.0001059400000000, -0.0001851800000000 ] - [ -0.0000867300000000, -0.0001447900000000, -0.0001823700000000 ] - [ -0.0000960200000000, -0.0002024200000000, -0.0000725200000000 ] - [ 0.0000048600000000, 0.0002507700000000, 0.0003242800000000 ] - [ -0.0010783100000000, 0.0014681000000000, -0.0037369700000000 ] - [ 0.0009001800000000, 0.0015595400000000, 0.0036207200000000 ] - [ 0.0000818200000000, -0.0000862300000000, -0.0001304000000000 ] - [ -0.0078960400000000, -0.0009895500000000, 0.0026462400000000 ] - [ 0.0000668100000000, 0.0001503000000000, 0.0002423800000000 ] - [ -0.0003861100000000, 0.0001659900000000, -0.0002435700000000 ] - [ 0.0037210000000000, 0.0030787500000000, 0.0060120900000000 ] - [ 0.0037012400000000, 0.0024181200000000, 0.0017054500000000 ] - [ -0.0004620500000000, 0.0004157900000000, 0.0000990800000000 ] - [ 0.0000292800000000, -0.0002609100000000, -0.0001290400000000 ] - [ -0.0015619400000000, 0.0002525700000000, 0.0022008300000000 ] - [ 0.0042513700000000, -0.0903575600000000, -0.2714503000000000 ] - [ -0.0011472100000000, -0.0008142900000000, 0.0028411900000000 ] - [ 0.0031055400000000, -0.0001423900000000, -0.0047617800000000 ] - [ -0.0016943700000000, -0.0031448300000000, 0.0088409400000000 ] - [ 0.0019223000000000, 0.0013853500000000, 0.0045980700000000 ] - [ 0.0249946200000000, 0.0033836700000000, 0.0526209500000000 ] - [ -0.0062502500000000, 0.0087092000000000, 0.0088136800000000 ] - [ -0.0102009200000000, -0.0012906700000000, -0.0064670900000000 ] - [ 0.0064030200000000, 0.0297873300000000, 0.0042282300000000 ] - [ 0.0010822800000000, -0.0007458500000000, 0.0034695200000000 ] - [ -0.0000367000000000, 0.0009743700000000, -0.0025384400000000 ] - [ -0.0027333700000000, -0.0035745400000000, 0.0102721100000000 ] - [ 0.0011344200000000, 0.0002378800000000, -0.0001901200000000 ] - [ 0.0002950500000000, 0.0000990300000000, 0.0001203700000000 ] - [ 0.0004147200000000, -0.0000871000000000, 0.0001159500000000 ] - [ -0.0011219300000000, -0.0002438200000000, 0.0004160300000000 ] - [ 0.0004505300000000, -0.0000796200000000, -0.0000441500000000 ] - [ 0.0001633200000000, 0.0000475300000000, 0.0001403300000000 ] - [ -0.0005021400000000, 0.0000210500000000, -0.0000021600000000 ] - [ 0.0004757000000000, 0.0000954000000000, -0.0000270100000000 ] - [ 0.0003805200000000, 0.0003430800000000, 0.0002309700000000 ] - [ -0.0002310500000000, 0.0002723500000000, -0.0004744400000000 ] - [ -0.0000480800000000, -0.0003824300000000, 0.0003989200000000 ] - [ 0.0003770600000000, -0.0003543000000000, 0.0001837200000000 ] - [ 0.0000210500000000, 0.0000052500000000, 0.0002512900000000 ] - [ 0.0003789100000000, -0.0000717000000000, -0.0002314100000000 ] - [ 0.0002010000000000, 0.0000872000000000, -0.0000148200000000 ] - [ 0.0000430800000000, -0.0000046200000000, 0.0002354700000000 ] - [ 0.0002157900000000, 0.0001873300000000, 0.0001381100000000 ] - [ 0.0001504100000000, 0.0001387200000000, 0.0001215100000000 ] - [ 0.0001631300000000, -0.0001444500000000, 0.0000964100000000 ] - [ 0.0001533100000000, -0.0001686100000000, 0.0000899200000000 ] - [ 0.0001695100000000, -0.0002847000000000, 0.0000409200000000 ] - [ 0.0001109700000000, -0.0002009000000000, 0.0000815900000000 ] - [ 0.0000119300000000, 0.0002487500000000, 0.0001118600000000 ] - [ 0.0001769900000000, 0.0002885100000000, 0.0000278700000000 ]- atom: 53 displacement: [ 0.0022837764250829, 0.0000000000000000, -0.0097357262307563 ] forces: - [ 0.0021766500000000, 0.0099092000000000, -0.0126963400000000 ] - [ -0.0002923700000000, 0.0005831400000000, 0.0014635700000000 ] - [ 0.0002665300000000, 0.0005620000000000, -0.0008247400000000 ] - [ -0.0014188000000000, 0.0009943000000000, 0.0073625600000000 ] - [ 0.0058309700000000, -0.0006541200000000, -0.0015288600000000 ] - [ 0.0002397600000000, 0.0000798000000000, 0.0001546300000000 ] - [ 0.0007468200000000, -0.0000688300000000, -0.0000498700000000 ] - [ -0.0024736600000000, -0.0007941200000000, 0.0030966100000000 ] - [ -0.0028635500000000, -0.0040505700000000, 0.0093973400000000 ] - [ 0.0093373600000000, 0.0027257000000000, 0.0051297100000000 ] - [ -0.0041828500000000, -0.0009373400000000, -0.0019508100000000 ] - [ 0.0243896800000000, 0.0028234200000000, -0.0304812400000000 ] - [ 0.0004704100000000, -0.0000182900000000, -0.0000691500000000 ] - [ 0.0001191500000000, 0.0000382000000000, -0.0001053400000000 ] - [ -0.0001872100000000, 0.0000900000000000, 0.0005186900000000 ] - [ 0.0004925200000000, 0.0000195500000000, -0.0000950000000000 ] - [ 0.0000310400000000, 0.0000716500000000, 0.0001159300000000 ] - [ -0.0000332000000000, 0.0000697500000000, -0.0010339600000000 ] - [ 0.0009673300000000, -0.0000657600000000, 0.0010223500000000 ] - [ 0.0000149600000000, -0.0000686600000000, 0.0000225300000000 ] - [ 0.0002111700000000, 0.0002416000000000, -0.0000477400000000 ] - [ 0.0002770400000000, 0.0002585900000000, 0.0002615300000000 ] - [ 0.0002203200000000, -0.0002409800000000, 0.0001155100000000 ] - [ 0.0001855400000000, -0.0002526300000000, -0.0000772900000000 ] - [ 0.0004079800000000, 0.0004485200000000, 0.0006932300000000 ] - [ -0.0044403300000000, 0.0039594500000000, -0.0017967000000000 ] - [ 0.0013951300000000, 0.0036758500000000, 0.0029046900000000 ] - [ 0.0001177200000000, -0.0000485900000000, -0.0000475300000000 ] - [ -0.0215710600000000, -0.0690035400000000, -0.1677841700000000 ] - [ 0.0001290100000000, -0.0004586000000000, 0.0045860400000000 ] - [ -0.0002557000000000, 0.0020676200000000, -0.0088981500000000 ] - [ 0.0035564300000000, -0.0055026200000000, 0.0089015000000000 ] - [ 0.0006782900000000, 0.0002616200000000, 0.0010328800000000 ] - [ -0.0000961000000000, 0.0001402100000000, -0.0001540300000000 ] - [ -0.0000475300000000, -0.0001331700000000, -0.0000714100000000 ] - [ -0.0000418600000000, -0.0002631900000000, -0.0002404600000000 ] - [ 0.0001386800000000, 0.0001283000000000, 0.0001936100000000 ] - [ 0.0001495300000000, 0.0002213500000000, 0.0000820300000000 ] - [ 0.0000357100000000, -0.0001815900000000, 0.0000788700000000 ] - [ 0.0001508600000000, -0.0001237700000000, 0.0001810300000000 ] - [ -0.0003469100000000, 0.0000096300000000, -0.0003398700000000 ] - [ 0.0013959800000000, -0.0012054000000000, 0.0037639900000000 ] - [ -0.0005589500000000, -0.0018161300000000, -0.0036099900000000 ] - [ -0.0004234200000000, -0.0001748700000000, 0.0001183800000000 ] - [ 0.0085166500000000, 0.0009064500000000, -0.0026793600000000 ] - [ -0.0006857300000000, -0.0002718800000000, -0.0001655200000000 ] - [ -0.0002291800000000, -0.0000485200000000, 0.0003217500000000 ] - [ -0.0030604400000000, -0.0029336300000000, -0.0060244700000000 ] - [ -0.0031638200000000, -0.0017641600000000, -0.0014722400000000 ] - [ -0.0000663100000000, 0.0002503100000000, -0.0003424300000000 ] - [ -0.0005603700000000, -0.0004056500000000, -0.0001105800000000 ] - [ 0.0021117200000000, -0.0009114200000000, -0.0019457400000000 ] - [ 0.0017946800000000, 0.0966646500000000, 0.2778803900000000 ] - [ 0.0014059800000000, 0.0007497100000000, -0.0032284800000000 ] - [ -0.0028728500000000, 0.0002127300000000, 0.0044249900000000 ] - [ 0.0014527900000000, 0.0032204900000000, -0.0084810500000000 ] - [ -0.0019015600000000, -0.0010716600000000, -0.0045985600000000 ] - [ -0.0256040000000000, -0.0031381800000000, -0.0535192100000000 ] - [ 0.0061501300000000, -0.0089482400000000, -0.0087984200000000 ] - [ 0.0102739800000000, 0.0009747900000000, 0.0064943600000000 ] - [ -0.0063500700000000, -0.0305684500000000, -0.0041122300000000 ] - [ -0.0012117600000000, 0.0002399300000000, -0.0034385300000000 ] - [ -0.0000686200000000, -0.0004659800000000, 0.0026134100000000 ] - [ 0.0028166500000000, 0.0040461800000000, -0.0102615200000000 ] - [ -0.0014760700000000, 0.0000216700000000, 0.0001731100000000 ] - [ 0.0000400900000000, 0.0001633900000000, -0.0001115500000000 ] - [ -0.0000798600000000, -0.0001752200000000, -0.0001055400000000 ] - [ 0.0007811900000000, -0.0000180000000000, -0.0004267600000000 ] - [ 0.0001623400000000, -0.0000399400000000, -0.0000336200000000 ] - [ -0.0007795200000000, -0.0001676400000000, -0.0000633900000000 ] - [ -0.0001171700000000, 0.0000975300000000, 0.0000810600000000 ] - [ 0.0001366900000000, 0.0000237400000000, -0.0000510400000000 ] - [ 0.0001456600000000, 0.0003229000000000, 0.0000076600000000 ] - [ -0.0003000700000000, 0.0003947500000000, 0.0002318300000000 ] - [ -0.0004812500000000, -0.0002836200000000, -0.0006418100000000 ] - [ 0.0001494500000000, -0.0003119900000000, 0.0000557500000000 ] - [ -0.0002843200000000, -0.0000800100000000, 0.0001161800000000 ] - [ -0.0001223100000000, -0.0000013700000000, -0.0001392700000000 ] - [ 0.0000557100000000, -0.0000142600000000, -0.0003553300000000 ] - [ -0.0003052400000000, 0.0000797100000000, 0.0001322100000000 ] - [ -0.0001913500000000, 0.0001324400000000, -0.0001335600000000 ] - [ -0.0001811600000000, 0.0001813300000000, -0.0001296700000000 ] - [ -0.0001936300000000, -0.0001759600000000, -0.0001054400000000 ] - [ -0.0001284400000000, -0.0001509100000000, -0.0000850300000000 ] - [ -0.0000589600000000, -0.0002283000000000, -0.0001043000000000 ] - [ -0.0002253900000000, -0.0003127000000000, -0.0000207400000000 ] - [ -0.0001264100000000, 0.0002643600000000, -0.0000501100000000 ] - [ -0.0000669300000000, 0.0002239600000000, -0.0000917900000000 ]- atom: 57 displacement: [ 0.0099999865340544, 0.0000000000000000, -0.0000164109332381 ] forces: - [ -0.0005477800000000, 0.0010297300000000, -0.0014391000000000 ] - [ -0.0009767900000000, 0.0013822700000000, -0.0018342900000000 ] - [ -0.0013424700000000, 0.0003026200000000, 0.0045188000000000 ] - [ -0.0013273700000000, 0.0021778000000000, 0.0001562800000000 ] - [ -0.0018064300000000, 0.0001125500000000, -0.0001287900000000 ] - [ -0.0010132800000000, -0.0000118500000000, -0.0009568100000000 ] - [ -0.0019365000000000, -0.0006594400000000, 0.0006142600000000 ] - [ -0.0025857500000000, -0.0001334400000000, -0.0007598500000000 ] - [ 0.0372285900000000, -0.0136297100000000, 0.0243607200000000 ] - [ 0.0127506800000000, -0.0085072400000000, 0.0041502000000000 ] - [ 0.0093338000000000, 0.0000133700000000, 0.0005975700000000 ] - [ 0.0056155000000000, -0.0002386600000000, 0.0024205900000000 ] - [ -0.0014516000000000, -0.0000597000000000, -0.0007040800000000 ] - [ -0.0020171400000000, -0.0000019400000000, -0.0003269100000000 ] - [ -0.0020148700000000, -0.0000022400000000, -0.0003552700000000 ] - [ -0.0015424100000000, 0.0000311300000000, -0.0005533900000000 ] - [ -0.0022883100000000, 0.0000190300000000, -0.0006235300000000 ] - [ -0.0016594300000000, 0.0001009100000000, -0.0003880200000000 ] - [ -0.0018277400000000, -0.0001018500000000, -0.0004459300000000 ] - [ -0.0020288900000000, -0.0000530100000000, -0.0000718500000000 ] - [ -0.0017962300000000, 0.0002556600000000, -0.0006049000000000 ] - [ -0.0017514700000000, 0.0002396600000000, -0.0003689200000000 ] - [ -0.0017537100000000, -0.0002365300000000, -0.0003773400000000 ] - [ -0.0018099000000000, -0.0002616600000000, -0.0006422500000000 ] - [ -0.0016943300000000, -0.0004285200000000, -0.0032445000000000 ] - [ -0.0009013200000000, 0.0007821000000000, -0.0017057200000000 ] - [ -0.0013081700000000, -0.0006497900000000, -0.0004870600000000 ] - [ 0.0000498000000000, -0.0000531800000000, -0.0001867600000000 ] - [ 0.0010062100000000, -0.0036709700000000, -0.0020259200000000 ] - [ 0.0647429900000000, 0.0234187500000000, 0.0522066700000000 ] - [ 0.0039680900000000, -0.0010087700000000, 0.0046317400000000 ] - [ 0.0008934200000000, -0.0015822700000000, 0.0105867900000000 ] - [ -0.0006909800000000, -0.0002473300000000, -0.0008236900000000 ] - [ -0.0009981800000000, 0.0006873900000000, -0.0012059000000000 ] - [ -0.0011674200000000, -0.0006535700000000, -0.0015583000000000 ] - [ -0.0007216300000000, 0.0002970300000000, -0.0009103800000000 ] - [ -0.0009012200000000, 0.0004564200000000, -0.0010164000000000 ] - [ -0.0009691300000000, -0.0001340900000000, -0.0011175200000000 ] - [ -0.0009665200000000, 0.0001324000000000, -0.0011292500000000 ] - [ -0.0009279800000000, -0.0004671700000000, -0.0010185700000000 ] - [ 0.0012413700000000, 0.0008391900000000, 0.0022085600000000 ] - [ 0.0015016700000000, -0.0002354200000000, 0.0010451500000000 ] - [ 0.0020585400000000, 0.0001576100000000, 0.0006382100000000 ] - [ 0.0009311400000000, -0.0001386300000000, 0.0000466700000000 ] - [ 0.0013818400000000, -0.0005394900000000, 0.0005191900000000 ] - [ 0.0018657900000000, -0.0007118800000000, 0.0009151600000000 ] - [ -0.0000349400000000, -0.0000668100000000, 0.0000617300000000 ] - [ 0.0018482900000000, -0.0001670200000000, -0.0008235400000000 ] - [ 0.0008682000000000, 0.0004576700000000, 0.0006057700000000 ] - [ -0.0001989500000000, 0.0002102900000000, 0.0005304200000000 ] - [ 0.0036077200000000, 0.0003581400000000, 0.0005471800000000 ] - [ 0.0010959300000000, -0.0005153100000000, 0.0009327600000000 ] - [ -0.0012412900000000, 0.0009714300000000, 0.0018739400000000 ] - [ -0.0096897700000000, 0.0012108900000000, 0.0234106700000000 ] - [ -0.0010060800000000, -0.0034123400000000, -0.0068282500000000 ] - [ 0.0119745000000000, -0.0020701100000000, -0.0075345600000000 ] - [ -0.1114957100000000, -0.0093397100000000, -0.1119707800000000 ] - [ -0.0016619900000000, -0.0013984500000000, 0.0034613700000000 ] - [ -0.0052896200000000, -0.0011395600000000, -0.0058575400000000 ] - [ -0.0055002500000000, 0.0001353400000000, -0.0029367900000000 ] - [ 0.0024743700000000, 0.0015409700000000, 0.0063260400000000 ] - [ -0.0121323200000000, 0.0124418700000000, 0.0068835300000000 ] - [ -0.0029347500000000, 0.0009768400000000, -0.0021121700000000 ] - [ 0.0001191300000000, 0.0017961600000000, -0.0034486900000000 ] - [ 0.0013303100000000, 0.0004285000000000, 0.0008473000000000 ] - [ 0.0014450000000000, -0.0001768200000000, 0.0009882100000000 ] - [ 0.0019808600000000, 0.0002371900000000, 0.0008575500000000 ] - [ 0.0013690000000000, -0.0004665700000000, 0.0009665100000000 ] - [ 0.0014573100000000, -0.0002989100000000, -0.0000215400000000 ] - [ 0.0009666400000000, 0.0001407300000000, 0.0000479900000000 ] - [ 0.0009193300000000, -0.0001953200000000, 0.0000920300000000 ] - [ 0.0016232800000000, 0.0003122200000000, 0.0000399900000000 ] - [ 0.0012062000000000, 0.0004394200000000, 0.0009285400000000 ] - [ 0.0006514900000000, 0.0002219500000000, 0.0005917600000000 ] - [ 0.0006726000000000, -0.0002004700000000, 0.0005713500000000 ] - [ 0.0011789000000000, -0.0004690600000000, 0.0006980600000000 ] - [ 0.0011586600000000, 0.0003071000000000, 0.0006964000000000 ] - [ 0.0014413700000000, -0.0003801700000000, 0.0002930400000000 ] - [ 0.0014404100000000, 0.0003786000000000, 0.0003057500000000 ] - [ 0.0012039800000000, -0.0003043900000000, 0.0006429100000000 ] - [ 0.0013968900000000, 0.0003043200000000, 0.0009009900000000 ] - [ 0.0013588100000000, 0.0000169200000000, 0.0008926900000000 ] - [ 0.0013734000000000, -0.0000122100000000, 0.0009051700000000 ] - [ 0.0013922700000000, -0.0003066800000000, 0.0009107600000000 ] - [ 0.0009906900000000, -0.0004985900000000, 0.0005020100000000 ] - [ 0.0008913600000000, -0.0000090800000000, 0.0005562300000000 ] - [ 0.0008886700000000, 0.0000117200000000, 0.0005634900000000 ] - [ 0.0010156600000000, 0.0005120100000000, 0.0004963400000000 ]- atom: 57 displacement: [ -0.0099999865340544, 0.0000000000000000, 0.0000164109332381 ] forces: - [ 0.0010736400000000, -0.0010711900000000, 0.0011616700000000 ] - [ 0.0003930400000000, -0.0014383900000000, 0.0021086700000000 ] - [ 0.0008508700000000, -0.0002681300000000, -0.0042768300000000 ] - [ 0.0018420800000000, -0.0021213400000000, -0.0004484800000000 ] - [ 0.0013489300000000, 0.0000192500000000, 0.0001680800000000 ] - [ 0.0014399600000000, 0.0001473200000000, 0.0009090000000000 ] - [ 0.0023891800000000, 0.0005395300000000, -0.0006526000000000 ] - [ 0.0021264900000000, -0.0000003900000000, 0.0007874200000000 ] - [ -0.0355781100000000, 0.0132191500000000, -0.0230072000000000 ] - [ -0.0125352700000000, 0.0087023500000000, -0.0038592400000000 ] - [ -0.0092273300000000, -0.0005126000000000, -0.0003750400000000 ] - [ -0.0056463800000000, -0.0002619000000000, -0.0026521900000000 ] - [ 0.0019674400000000, 0.0000155000000000, 0.0004184700000000 ] - [ 0.0014897700000000, -0.0000412300000000, 0.0006101500000000 ] - [ 0.0014882000000000, 0.0000457700000000, 0.0006376500000000 ] - [ 0.0020602700000000, 0.0000120000000000, 0.0002676200000000 ] - [ 0.0018276400000000, 0.0001117500000000, 0.0006596100000000 ] - [ 0.0021079000000000, 0.0000326200000000, 0.0003522800000000 ] - [ 0.0022736300000000, -0.0000295200000000, 0.0004081500000000 ] - [ 0.0015702000000000, -0.0000811100000000, 0.0001036600000000 ] - [ 0.0017407100000000, 0.0002391900000000, 0.0003523100000000 ] - [ 0.0017966900000000, 0.0002594500000000, 0.0006178800000000 ] - [ 0.0017988800000000, -0.0002588200000000, 0.0006267700000000 ] - [ 0.0017544700000000, -0.0002379200000000, 0.0003905500000000 ] - [ 0.0020665700000000, 0.0008096600000000, 0.0037924500000000 ] - [ 0.0005368200000000, -0.0003940500000000, 0.0011964600000000 ] - [ 0.0009332100000000, 0.0002546100000000, -0.0000126800000000 ] - [ 0.0003115800000000, -0.0003405400000000, 0.0006675400000000 ] - [ -0.0009481700000000, 0.0039733300000000, 0.0021535400000000 ] - [ -0.0640702600000000, -0.0233456000000000, -0.0527272800000000 ] - [ -0.0040168800000000, 0.0006889800000000, -0.0047397900000000 ] - [ -0.0008575000000000, 0.0012571400000000, -0.0104214600000000 ] - [ 0.0010529100000000, 0.0006365000000000, 0.0013249200000000 ] - [ 0.0006295400000000, -0.0002942700000000, 0.0006961400000000 ] - [ 0.0008005700000000, 0.0002608900000000, 0.0010546100000000 ] - [ 0.0010840800000000, -0.0006865500000000, 0.0014113400000000 ] - [ 0.0009512800000000, -0.0001280300000000, 0.0011189000000000 ] - [ 0.0009136200000000, 0.0004600000000000, 0.0010091400000000 ] - [ 0.0009107000000000, -0.0004577600000000, 0.0010209100000000 ] - [ 0.0009781200000000, 0.0001391400000000, 0.0011219500000000 ] - [ -0.0015659800000000, -0.0005840200000000, -0.0022408600000000 ] - [ -0.0011610000000000, 0.0004928000000000, -0.0010293600000000 ] - [ -0.0017102500000000, -0.0004136600000000, -0.0006208000000000 ] - [ -0.0012665400000000, -0.0001248000000000, -0.0000427700000000 ] - [ -0.0007729700000000, 0.0004252100000000, -0.0005938800000000 ] - [ -0.0024873100000000, 0.0006199300000000, -0.0008675500000000 ] - [ -0.0005807700000000, 0.0001813800000000, 0.0000337800000000 ] - [ -0.0012233900000000, 0.0002786800000000, 0.0007369500000000 ] - [ -0.0003381800000000, 0.0002110800000000, -0.0003736500000000 ] - [ -0.0003161700000000, 0.0004611900000000, -0.0007440200000000 ] - [ -0.0042088100000000, -0.0010379000000000, -0.0008020200000000 ] - [ -0.0005677200000000, -0.0001518500000000, -0.0006895100000000 ] - [ 0.0009780600000000, -0.0010453600000000, -0.0015139000000000 ] - [ 0.0102020300000000, -0.0012887600000000, -0.0237132000000000 ] - [ 0.0012674900000000, 0.0035097200000000, 0.0064683600000000 ] - [ -0.0120379100000000, 0.0020833400000000, 0.0078454500000000 ] - [ 0.1084026500000000, 0.0110781900000000, 0.1106485300000000 ] - [ 0.0016157500000000, 0.0017181300000000, -0.0034705000000000 ] - [ 0.0052441800000000, 0.0008068400000000, 0.0058022500000000 ] - [ 0.0055103500000000, -0.0004605400000000, 0.0029514900000000 ] - [ -0.0023439800000000, -0.0020490200000000, -0.0063315700000000 ] - [ 0.0121777600000000, -0.0128460400000000, -0.0067377700000000 ] - [ 0.0028194700000000, -0.0004644000000000, 0.0021899500000000 ] - [ 0.0000143600000000, -0.0012557400000000, 0.0033560600000000 ] - [ -0.0016647200000000, -0.0001698800000000, -0.0008592600000000 ] - [ -0.0010998000000000, 0.0004331100000000, -0.0009715800000000 ] - [ -0.0016423000000000, -0.0004959000000000, -0.0008418300000000 ] - [ -0.0017046500000000, 0.0002079100000000, -0.0009776300000000 ] - [ -0.0008398700000000, 0.0001817900000000, -0.0000560200000000 ] - [ -0.0015757400000000, -0.0002552300000000, 0.0000300600000000 ] - [ -0.0015295200000000, 0.0003096100000000, -0.0000136300000000 ] - [ -0.0010068200000000, -0.0001969700000000, -0.0001192900000000 ] - [ -0.0006758500000000, 0.0002278700000000, -0.0006910100000000 ] - [ -0.0011769800000000, 0.0004443900000000, -0.0008267800000000 ] - [ -0.0011981300000000, -0.0004654500000000, -0.0008061700000000 ] - [ -0.0006494500000000, -0.0001977200000000, -0.0004577800000000 ] - [ -0.0014145000000000, -0.0003812400000000, -0.0003218000000000 ] - [ -0.0011795300000000, 0.0003046100000000, -0.0006656300000000 ] - [ -0.0011787300000000, -0.0003035000000000, -0.0006781700000000 ] - [ -0.0014590700000000, 0.0003778100000000, -0.0002682000000000 ] - [ -0.0013656300000000, 0.0000164900000000, -0.0008889800000000 ] - [ -0.0013832700000000, 0.0003028100000000, -0.0008991100000000 ] - [ -0.0013978900000000, -0.0003082200000000, -0.0009128400000000 ] - [ -0.0013604800000000, -0.0000142400000000, -0.0008985600000000 ] - [ -0.0008774100000000, -0.0000180300000000, -0.0005627800000000 ] - [ -0.0009999600000000, -0.0005059800000000, -0.0004927700000000 ] - [ -0.0009972600000000, 0.0005024900000000, -0.0004992900000000 ] - [ -0.0009027000000000, 0.0000042700000000, -0.0005574700000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002341400000000, 0.0001298600000000, -0.0005111600000000 ] - [ -0.0042515900000000, -0.0048456200000000, -0.0018705600000000 ] - [ 0.0019953300000000, 0.0019632800000000, 0.0002350900000000 ] - [ 0.0001953800000000, -0.0006939100000000, -0.0001471800000000 ] - [ -0.0005080600000000, 0.0000258200000000, -0.0001466900000000 ] - [ -0.0000375300000000, 0.0005184800000000, -0.0006340000000000 ] - [ 0.0003037600000000, -0.0003209100000000, 0.0005764200000000 ] - [ -0.0003304800000000, -0.0000275900000000, 0.0001873400000000 ] - [ -0.0145338000000000, 0.0083018900000000, -0.0082202400000000 ] - [ -0.0069045900000000, 0.0532148900000000, 0.0155334200000000 ] - [ 0.0012188100000000, -0.0000132400000000, -0.0018620800000000 ] - [ 0.0010638300000000, -0.0008757100000000, -0.0006431700000000 ] - [ 0.0000754800000000, -0.0000299000000000, -0.0002213300000000 ] - [ -0.0004434400000000, -0.0000178100000000, 0.0000824600000000 ] - [ -0.0004472800000000, 0.0000205200000000, 0.0001003500000000 ] - [ 0.0000703900000000, 0.0000181400000000, -0.0001660700000000 ] - [ -0.0005899200000000, 0.0000551400000000, -0.0000854100000000 ] - [ -0.0000139900000000, 0.0000711800000000, -0.0000793100000000 ] - [ 0.0000614200000000, -0.0000680700000000, -0.0000321800000000 ] - [ -0.0003058200000000, -0.0000685600000000, 0.0000302400000000 ] - [ -0.0002079200000000, 0.0002469100000000, -0.0001764700000000 ] - [ -0.0001591200000000, 0.0002483600000000, 0.0000743700000000 ] - [ -0.0001636500000000, -0.0002465000000000, 0.0000709900000000 ] - [ -0.0002173100000000, -0.0002521500000000, -0.0001794800000000 ] - [ 0.0003497200000000, 0.0007838500000000, 0.0004306400000000 ] - [ -0.0003462700000000, 0.0002802000000000, -0.0003177800000000 ] - [ -0.0001012000000000, -0.0001897600000000, -0.0005929400000000 ] - [ 0.0008833800000000, -0.0011270500000000, -0.0011728100000000 ] - [ -0.0004194800000000, 0.0010055100000000, -0.0003988500000000 ] - [ 0.0216858600000000, 0.0882041000000000, 0.0732152700000000 ] - [ -0.0022736400000000, -0.0025357700000000, -0.0043757300000000 ] - [ -0.0007393700000000, 0.0026668300000000, 0.0001607900000000 ] - [ 0.0000877000000000, 0.0001345300000000, 0.0001248600000000 ] - [ -0.0002724600000000, 0.0002798700000000, -0.0004300200000000 ] - [ -0.0002535700000000, -0.0002010700000000, -0.0002983700000000 ] - [ 0.0000868200000000, -0.0001558000000000, 0.0001426000000000 ] - [ -0.0000711400000000, 0.0001921900000000, -0.0000665100000000 ] - [ -0.0001240500000000, 0.0001316200000000, -0.0001658900000000 ] - [ -0.0001260300000000, -0.0001310200000000, -0.0001643500000000 ] - [ -0.0000741600000000, -0.0001965500000000, -0.0000525900000000 ] - [ 0.0003545700000000, -0.0000632200000000, -0.0000440500000000 ] - [ 0.0003860300000000, 0.0000998800000000, 0.0001044000000000 ] - [ 0.0001815300000000, -0.0001072200000000, 0.0001691500000000 ] - [ -0.0004875900000000, -0.0000635300000000, 0.0005485700000000 ] - [ 0.0005938100000000, -0.0000861000000000, -0.0001900700000000 ] - [ -0.0000230100000000, 0.0010050200000000, -0.0016457100000000 ] - [ -0.0010964400000000, 0.0002387600000000, 0.0006440800000000 ] - [ 0.0003229700000000, 0.0002097300000000, 0.0001159400000000 ] - [ 0.0004036500000000, 0.0002722800000000, 0.0004123900000000 ] - [ 0.0005261500000000, 0.0009059000000000, 0.0019684300000000 ] - [ 0.0001401400000000, -0.0005965400000000, -0.0008600700000000 ] - [ 0.0004133000000000, -0.0003536300000000, 0.0000792500000000 ] - [ -0.0000432100000000, 0.0002465000000000, 0.0014765600000000 ] - [ -0.0008568300000000, -0.0081589300000000, -0.0036324600000000 ] - [ -0.0047903600000000, 0.0051685100000000, 0.0077933400000000 ] - [ -0.0026289300000000, -0.0009010400000000, 0.0007740100000000 ] - [ -0.0094248000000000, -0.2186754900000000, -0.1128417200000000 ] - [ 0.0015879800000000, 0.0108888700000000, -0.0004799300000000 ] - [ -0.0009907900000000, -0.0005395600000000, 0.0002134800000000 ] - [ -0.0002765300000000, -0.0004804600000000, 0.0024788200000000 ] - [ 0.0010913700000000, 0.0012266300000000, 0.0019072600000000 ] - [ 0.0159820400000000, 0.0617382300000000, 0.0316489000000000 ] - [ 0.0002485500000000, 0.0015976000000000, 0.0006649100000000 ] - [ 0.0014089200000000, 0.0000360700000000, -0.0007972400000000 ] - [ -0.0000132200000000, 0.0001689600000000, 0.0001160400000000 ] - [ 0.0003331000000000, 0.0000454600000000, 0.0002206300000000 ] - [ 0.0002865500000000, -0.0001179600000000, 0.0000249100000000 ] - [ -0.0000031000000000, -0.0001576700000000, 0.0000634400000000 ] - [ 0.0003982000000000, -0.0001221900000000, 0.0000024000000000 ] - [ -0.0001895200000000, -0.0000246800000000, 0.0000506900000000 ] - [ -0.0001644500000000, 0.0000420600000000, 0.0000369200000000 ] - [ 0.0004820300000000, 0.0000441400000000, -0.0000680400000000 ] - [ 0.0003831100000000, 0.0003596200000000, 0.0001784200000000 ] - [ -0.0001611800000000, 0.0003175100000000, -0.0000458700000000 ] - [ -0.0001722500000000, -0.0003241300000000, -0.0000487200000000 ] - [ 0.0003408400000000, -0.0003299300000000, 0.0002020700000000 ] - [ 0.0000084800000000, -0.0000018400000000, 0.0002461300000000 ] - [ 0.0002672800000000, -0.0000730600000000, -0.0001316400000000 ] - [ 0.0002677800000000, 0.0000724800000000, -0.0001374900000000 ] - [ 0.0000063100000000, -0.0000010800000000, 0.0002263700000000 ] - [ 0.0001577300000000, 0.0001750500000000, 0.0000982800000000 ] - [ 0.0001289000000000, 0.0001436900000000, 0.0000928700000000 ] - [ 0.0001340500000000, -0.0001457800000000, 0.0000889600000000 ] - [ 0.0001603900000000, -0.0001758100000000, 0.0000993100000000 ] - [ 0.0001536700000000, -0.0002811400000000, 0.0000274600000000 ] - [ 0.0000424300000000, -0.0002320600000000, 0.0000877000000000 ] - [ 0.0000445800000000, 0.0002291200000000, 0.0000870000000000 ] - [ 0.0001578700000000, 0.0002847700000000, 0.0000202200000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007525000000000, -0.0001769300000000, 0.0002249200000000 ] - [ 0.0037471700000000, 0.0048585100000000, 0.0021923900000000 ] - [ -0.0025149800000000, -0.0018992100000000, 0.0000530200000000 ] - [ 0.0003221900000000, 0.0007225600000000, -0.0001378200000000 ] - [ 0.0000533500000000, 0.0001016700000000, 0.0001810500000000 ] - [ 0.0004799700000000, -0.0003944700000000, 0.0005914100000000 ] - [ 0.0001590600000000, 0.0001842000000000, -0.0006134200000000 ] - [ -0.0001215300000000, -0.0001037300000000, -0.0001486900000000 ] - [ 0.0146586300000000, -0.0075381700000000, 0.0080757000000000 ] - [ 0.0063017300000000, -0.0485350400000000, -0.0141693300000000 ] - [ -0.0011361200000000, -0.0004766600000000, 0.0020808000000000 ] - [ -0.0011198900000000, 0.0003684900000000, 0.0003915700000000 ] - [ 0.0004460700000000, -0.0000151300000000, -0.0000643400000000 ] - [ -0.0000772700000000, -0.0000261700000000, 0.0002031000000000 ] - [ -0.0000730000000000, 0.0000226600000000, 0.0001852600000000 ] - [ 0.0004516000000000, 0.0000243800000000, -0.0001191800000000 ] - [ 0.0001352700000000, 0.0000726800000000, 0.0001214100000000 ] - [ 0.0004685500000000, 0.0000593900000000, 0.0000430800000000 ] - [ 0.0003937100000000, -0.0000616800000000, -0.0000031700000000 ] - [ -0.0001473400000000, -0.0000645700000000, 0.0000057700000000 ] - [ 0.0001578700000000, 0.0002469700000000, -0.0000741600000000 ] - [ 0.0002109600000000, 0.0002499900000000, 0.0001760800000000 ] - [ 0.0002152400000000, -0.0002494300000000, 0.0001796300000000 ] - [ 0.0001672400000000, -0.0002478900000000, -0.0000705300000000 ] - [ 0.0000138700000000, -0.0003717600000000, 0.0000725400000000 ] - [ -0.0000204600000000, 0.0001088800000000, -0.0001858200000000 ] - [ -0.0002616600000000, -0.0002002000000000, 0.0000868400000000 ] - [ -0.0005140800000000, 0.0007475500000000, 0.0016748200000000 ] - [ 0.0004564300000000, -0.0006510100000000, 0.0004682000000000 ] - [ -0.0229285100000000, -0.0883628500000000, -0.0764978300000000 ] - [ 0.0022038400000000, 0.0021727100000000, 0.0042484200000000 ] - [ 0.0007958500000000, -0.0029602400000000, -0.0000705900000000 ] - [ 0.0002778200000000, 0.0002541900000000, 0.0003790700000000 ] - [ -0.0000931800000000, 0.0001106200000000, -0.0000734400000000 ] - [ -0.0001108100000000, -0.0001901700000000, -0.0002039700000000 ] - [ 0.0002788900000000, -0.0002355300000000, 0.0003611900000000 ] - [ 0.0001245000000000, 0.0001343000000000, 0.0001724300000000 ] - [ 0.0000719800000000, 0.0001943100000000, 0.0000609400000000 ] - [ 0.0000735600000000, -0.0001954600000000, 0.0000595600000000 ] - [ 0.0001274000000000, -0.0001308500000000, 0.0001590700000000 ] - [ -0.0006883500000000, 0.0003201100000000, 0.0000271000000000 ] - [ -0.0000471000000000, 0.0001603300000000, -0.0000921600000000 ] - [ 0.0001551100000000, -0.0001550700000000, -0.0001556800000000 ] - [ 0.0001455200000000, -0.0001989600000000, -0.0005621500000000 ] - [ 0.0000216000000000, -0.0000312700000000, 0.0001103000000000 ] - [ -0.0006193700000000, -0.0011447000000000, 0.0017168500000000 ] - [ 0.0004825300000000, -0.0001323400000000, -0.0005575300000000 ] - [ 0.0002886700000000, -0.0000903500000000, -0.0001903600000000 ] - [ 0.0001254500000000, 0.0003935800000000, -0.0001715700000000 ] - [ -0.0010628600000000, -0.0002419100000000, -0.0022185500000000 ] - [ -0.0006562500000000, -0.0000736000000000, 0.0006264700000000 ] - [ 0.0001168200000000, -0.0003145400000000, 0.0001591600000000 ] - [ -0.0002126700000000, -0.0003227800000000, -0.0010879200000000 ] - [ 0.0012581300000000, 0.0080833100000000, 0.0035630100000000 ] - [ 0.0049555700000000, -0.0050398200000000, -0.0080562700000000 ] - [ 0.0023303100000000, 0.0009866100000000, -0.0003915700000000 ] - [ 0.0113877500000000, 0.2155567900000000, 0.1151144400000000 ] - [ -0.0015269000000000, -0.0104908600000000, 0.0005830000000000 ] - [ 0.0009544400000000, 0.0002201300000000, -0.0002153400000000 ] - [ 0.0003104700000000, 0.0001519800000000, -0.0024565500000000 ] - [ -0.0009767000000000, -0.0017697200000000, -0.0019680300000000 ] - [ -0.0164742400000000, -0.0629057800000000, -0.0323797300000000 ] - [ -0.0003553900000000, -0.0010597300000000, -0.0005970900000000 ] - [ -0.0012783700000000, 0.0004664400000000, 0.0007295700000000 ] - [ -0.0003258100000000, 0.0000915900000000, -0.0001279800000000 ] - [ 0.0000057700000000, 0.0002147300000000, -0.0002084500000000 ] - [ 0.0000506300000000, -0.0001432800000000, -0.0000125300000000 ] - [ -0.0003358000000000, -0.0001036300000000, -0.0000768300000000 ] - [ 0.0002159600000000, 0.0000028700000000, -0.0000796700000000 ] - [ -0.0004253800000000, -0.0000932000000000, 0.0000270300000000 ] - [ -0.0004501200000000, 0.0000750900000000, 0.0000405700000000 ] - [ 0.0001322200000000, 0.0000721800000000, -0.0000098800000000 ] - [ 0.0001448400000000, 0.0003075000000000, 0.0000596800000000 ] - [ -0.0003673600000000, 0.0003495400000000, -0.0001934200000000 ] - [ -0.0003568700000000, -0.0003440000000000, -0.0001910700000000 ] - [ 0.0001870800000000, -0.0003386100000000, 0.0000367700000000 ] - [ -0.0002689600000000, -0.0000727600000000, 0.0001233500000000 ] - [ -0.0000087400000000, -0.0000009400000000, -0.0002387700000000 ] - [ -0.0000090900000000, -0.0000001500000000, -0.0002333000000000 ] - [ -0.0002657800000000, 0.0000740000000000, 0.0001432500000000 ] - [ -0.0001305400000000, 0.0001445500000000, -0.0000909900000000 ] - [ -0.0001576000000000, 0.0001756400000000, -0.0001005700000000 ] - [ -0.0001624800000000, -0.0001756200000000, -0.0000975200000000 ] - [ -0.0001325700000000, -0.0001451200000000, -0.0000918200000000 ] - [ -0.0000412500000000, -0.0002340200000000, -0.0000898500000000 ] - [ -0.0001554900000000, -0.0002831300000000, -0.0000258200000000 ] - [ -0.0001574200000000, 0.0002836300000000, -0.0000244900000000 ] - [ -0.0000458700000000, 0.0002283800000000, -0.0000831100000000 ]- atom: 57 displacement: [ -0.0022837764250829, 0.0000000000000000, 0.0097357262307563 ] forces: - [ -0.0015575200000000, 0.0011907300000000, -0.0025159200000000 ] - [ -0.0063437600000000, 0.0030302400000000, -0.0013754600000000 ] - [ 0.0084211900000000, 0.0007295800000000, -0.0026217400000000 ] - [ 0.0005910800000000, 0.0003666500000000, 0.0014529800000000 ] - [ -0.0008435100000000, -0.0000736700000000, -0.0006838300000000 ] - [ -0.0028552400000000, 0.0001674000000000, -0.0024795300000000 ] - [ 0.0006297400000000, 0.0008348200000000, 0.0012758800000000 ] - [ -0.0012077700000000, -0.0001244100000000, 0.0004590800000000 ] - [ 0.0117804300000000, -0.0045633800000000, 0.0141140300000000 ] - [ 0.0022589000000000, 0.0098074000000000, 0.0126519100000000 ] - [ 0.0087979000000000, -0.0005988700000000, -0.0098178500000000 ] - [ 0.0031905300000000, -0.0008023000000000, -0.0026622500000000 ] - [ -0.0004661700000000, -0.0000416600000000, -0.0003979100000000 ] - [ -0.0009618800000000, -0.0000045900000000, -0.0000930800000000 ] - [ -0.0009893500000000, 0.0000203400000000, -0.0000164000000000 ] - [ -0.0004351600000000, 0.0000187500000000, -0.0002810100000000 ] - [ -0.0014622800000000, 0.0000416700000000, -0.0002251300000000 ] - [ -0.0006789400000000, 0.0000861100000000, -0.0002865000000000 ] - [ -0.0004639600000000, -0.0000748500000000, -0.0000652700000000 ] - [ -0.0006516600000000, -0.0000531000000000, -0.0000981600000000 ] - [ -0.0007364000000000, 0.0002487300000000, -0.0003303400000000 ] - [ -0.0006919100000000, 0.0002465200000000, -0.0000709100000000 ] - [ -0.0007039500000000, -0.0002422600000000, -0.0000844800000000 ] - [ -0.0007607800000000, -0.0002568500000000, -0.0003258700000000 ] - [ -0.0007902100000000, -0.0016748600000000, 0.0043213800000000 ] - [ -0.0008947800000000, 0.0009243700000000, -0.0006555200000000 ] - [ -0.0001414000000000, 0.0001874300000000, -0.0008563000000000 ] - [ 0.0007575100000000, -0.0006709600000000, -0.0028356900000000 ] - [ -0.0007559900000000, -0.0035380700000000, -0.0050357900000000 ] - [ 0.0332782800000000, 0.0645824700000000, 0.1595101100000000 ] - [ -0.0021995800000000, -0.0004337700000000, -0.0071792000000000 ] - [ 0.0045152100000000, -0.0005010500000000, 0.0034832300000000 ] - [ -0.0001489000000000, -0.0000152100000000, -0.0001828900000000 ] - [ -0.0005938000000000, 0.0004985200000000, -0.0009930000000000 ] - [ -0.0005013800000000, -0.0002747800000000, -0.0004064700000000 ] - [ -0.0002150400000000, -0.0000241700000000, -0.0002238600000000 ] - [ -0.0003567500000000, 0.0002817100000000, -0.0004047000000000 ] - [ -0.0004035000000000, 0.0000451800000000, -0.0004897900000000 ] - [ -0.0004156400000000, -0.0000399100000000, -0.0004872700000000 ] - [ -0.0003553600000000, -0.0002880200000000, -0.0003597000000000 ] - [ 0.0019325700000000, 0.0000964600000000, -0.0015109800000000 ] - [ 0.0009669400000000, -0.0000950500000000, 0.0005459100000000 ] - [ 0.0005560600000000, -0.0001127600000000, 0.0002821400000000 ] - [ -0.0004466800000000, -0.0005549300000000, 0.0015055800000000 ] - [ 0.0016379300000000, -0.0005442700000000, -0.0002371300000000 ] - [ 0.0021546900000000, 0.0008429500000000, -0.0031048400000000 ] - [ -0.0016423900000000, -0.0002396800000000, 0.0032569800000000 ] - [ 0.0000473500000000, -0.0001815700000000, 0.0002188100000000 ] - [ 0.0005223900000000, 0.0001620700000000, 0.0013162700000000 ] - [ 0.0007560600000000, 0.0008111900000000, 0.0030363200000000 ] - [ -0.0027487300000000, -0.0000233300000000, -0.0035309400000000 ] - [ 0.0008087500000000, -0.0005114600000000, -0.0003324800000000 ] - [ -0.0005357800000000, 0.0017321200000000, 0.0042346600000000 ] - [ 0.0212586600000000, -0.0004667200000000, 0.0515327800000000 ] - [ -0.0066613600000000, 0.0058510400000000, 0.0084897600000000 ] - [ -0.0001777000000000, 0.0007360500000000, -0.0038779100000000 ] - [ -0.0816484000000000, -0.1056746200000000, -0.2437893900000000 ] - [ 0.0037513600000000, 0.0010359000000000, 0.0030955800000000 ] - [ -0.0044733200000000, 0.0002716000000000, 0.0001166700000000 ] - [ -0.0015770200000000, -0.0026292000000000, 0.0051877900000000 ] - [ 0.0049038300000000, 0.0021923600000000, 0.0071358600000000 ] - [ 0.0087742600000000, 0.0280893400000000, 0.0025835700000000 ] - [ -0.0022758300000000, 0.0010072500000000, 0.0058850100000000 ] - [ -0.0024471200000000, -0.0004377300000000, -0.0005351400000000 ] - [ 0.0003685700000000, 0.0002789700000000, 0.0004406800000000 ] - [ 0.0009361400000000, -0.0001190900000000, 0.0006745500000000 ] - [ 0.0006086500000000, -0.0001587400000000, 0.0000575200000000 ] - [ 0.0005321100000000, -0.0002444700000000, 0.0002944200000000 ] - [ 0.0007310200000000, -0.0002692900000000, 0.0000919100000000 ] - [ 0.0001530100000000, 0.0000468800000000, 0.0000627100000000 ] - [ 0.0002453600000000, -0.0000214400000000, 0.0000448300000000 ] - [ 0.0009167000000000, 0.0000227700000000, -0.0001613500000000 ] - [ 0.0007105400000000, 0.0004413100000000, 0.0003206100000000 ] - [ 0.0001312100000000, 0.0002821400000000, 0.0001925400000000 ] - [ 0.0000948600000000, -0.0002839800000000, 0.0001320300000000 ] - [ 0.0005757600000000, -0.0003329100000000, 0.0005001800000000 ] - [ 0.0004166900000000, 0.0000992900000000, 0.0004001100000000 ] - [ 0.0006571100000000, -0.0001773200000000, 0.0000260500000000 ] - [ 0.0006697100000000, 0.0001767900000000, 0.0000012100000000 ] - [ 0.0003905300000000, -0.0001051400000000, 0.0003600600000000 ] - [ 0.0005698700000000, 0.0002185500000000, 0.0003681600000000 ] - [ 0.0005432800000000, 0.0000979700000000, 0.0003724200000000 ] - [ 0.0005528400000000, -0.0001029500000000, 0.0003561400000000 ] - [ 0.0005807200000000, -0.0002191300000000, 0.0003717900000000 ] - [ 0.0004397900000000, -0.0003527900000000, 0.0001949800000000 ] - [ 0.0003234200000000, -0.0001586500000000, 0.0002486500000000 ] - [ 0.0003345700000000, 0.0001515700000000, 0.0002442100000000 ] - [ 0.0004428700000000, 0.0003607500000000, 0.0001739200000000 ]- atom: 57 displacement: [ 0.0022837764250829, 0.0000000000000000, -0.0097357262307563 ] forces: - [ 0.0020727700000000, -0.0012305600000000, 0.0022346200000000 ] - [ 0.0058010000000000, -0.0031240000000000, 0.0016137200000000 ] - [ -0.0088978600000000, -0.0006955400000000, 0.0029136900000000 ] - [ -0.0000608700000000, -0.0003330300000000, -0.0017393100000000 ] - [ 0.0003933100000000, 0.0002033700000000, 0.0007183200000000 ] - [ 0.0033376100000000, -0.0000253700000000, 0.0024546000000000 ] - [ -0.0001815500000000, -0.0009650800000000, -0.0013033200000000 ] - [ 0.0007612600000000, -0.0000093400000000, -0.0004210500000000 ] - [ -0.0114561400000000, 0.0049757100000000, -0.0144027500000000 ] - [ -0.0021835900000000, -0.0092006400000000, -0.0124962900000000 ] - [ -0.0087886600000000, 0.0000981300000000, 0.0100764900000000 ] - [ -0.0032576700000000, 0.0003066200000000, 0.0023991100000000 ] - [ 0.0009918000000000, -0.0000026600000000, 0.0001140900000000 ] - [ 0.0004437000000000, -0.0000386000000000, 0.0003779000000000 ] - [ 0.0004716600000000, 0.0000234300000000, 0.0003012700000000 ] - [ 0.0009605000000000, 0.0000241900000000, -0.0000013900000000 ] - [ 0.0010143800000000, 0.0000893800000000, 0.0002597400000000 ] - [ 0.0011356400000000, 0.0000475900000000, 0.0002518300000000 ] - [ 0.0009212100000000, -0.0000564300000000, 0.0000308700000000 ] - [ 0.0002028100000000, -0.0000814100000000, 0.0001362200000000 ] - [ 0.0006899800000000, 0.0002461000000000, 0.0000804400000000 ] - [ 0.0007464100000000, 0.0002527300000000, 0.0003224000000000 ] - [ 0.0007581200000000, -0.0002531300000000, 0.0003361900000000 ] - [ 0.0007144200000000, -0.0002427000000000, 0.0000761400000000 ] - [ 0.0011491000000000, 0.0020485200000000, -0.0038374500000000 ] - [ 0.0005309000000000, -0.0005355200000000, 0.0001556500000000 ] - [ -0.0002202100000000, -0.0005756400000000, 0.0003485300000000 ] - [ -0.0003835500000000, 0.0002683000000000, 0.0033463300000000 ] - [ 0.0008123500000000, 0.0038392100000000, 0.0051630200000000 ] - [ -0.0371925900000000, -0.0696807200000000, -0.1668632300000000 ] - [ 0.0021416600000000, 0.0001406300000000, 0.0070837200000000 ] - [ -0.0044959000000000, 0.0001690800000000, -0.0034284800000000 ] - [ 0.0005155300000000, 0.0004057700000000, 0.0006896700000000 ] - [ 0.0002316800000000, -0.0001089200000000, 0.0004931000000000 ] - [ 0.0001366500000000, -0.0001160000000000, -0.0000981400000000 ] - [ 0.0005821300000000, -0.0003677300000000, 0.0007311800000000 ] - [ 0.0004118300000000, 0.0000448500000000, 0.0005126000000000 ] - [ 0.0003531600000000, 0.0002819700000000, 0.0003866400000000 ] - [ 0.0003649100000000, -0.0002866400000000, 0.0003841600000000 ] - [ 0.0004100100000000, -0.0000383200000000, 0.0004680400000000 ] - [ -0.0022829500000000, 0.0001657500000000, 0.0015129100000000 ] - [ -0.0006315000000000, 0.0003553000000000, -0.0005375200000000 ] - [ -0.0002229000000000, -0.0001471800000000, -0.0002696200000000 ] - [ 0.0001036300000000, 0.0003004600000000, -0.0015250200000000 ] - [ -0.0010256500000000, 0.0004257900000000, 0.0001540900000000 ] - [ -0.0027527000000000, -0.0009575800000000, 0.0031980800000000 ] - [ 0.0010229200000000, 0.0003676900000000, -0.0031965600000000 ] - [ 0.0005624800000000, 0.0003012600000000, -0.0002940200000000 ] - [ 0.0000071300000000, 0.0005010200000000, -0.0010727400000000 ] - [ -0.0012869000000000, -0.0001442000000000, -0.0032733800000000 ] - [ 0.0022274300000000, -0.0006404300000000, 0.0032762900000000 ] - [ -0.0002829700000000, -0.0001520200000000, 0.0005695500000000 ] - [ 0.0002789800000000, -0.0018046500000000, -0.0038699000000000 ] - [ -0.0215284800000000, 0.0003900900000000, -0.0527791100000000 ] - [ 0.0068799100000000, -0.0057280600000000, -0.0088576100000000 ] - [ -0.0001208700000000, -0.0006572800000000, 0.0042968000000000 ] - [ 0.0857461000000000, 0.1115455800000000, 0.2517817800000000 ] - [ -0.0037523800000000, -0.0007096900000000, -0.0031382300000000 ] - [ 0.0044750800000000, -0.0005903900000000, -0.0001112900000000 ] - [ 0.0016199000000000, 0.0023099100000000, -0.0051731200000000 ] - [ -0.0047481900000000, -0.0026712500000000, -0.0071430000000000 ] - [ -0.0089618500000000, -0.0287567500000000, -0.0023061500000000 ] - [ 0.0021600100000000, -0.0005247400000000, -0.0057961600000000 ] - [ 0.0025637500000000, 0.0009564500000000, 0.0004889200000000 ] - [ -0.0007093400000000, -0.0000199900000000, -0.0004534300000000 ] - [ -0.0006042700000000, 0.0003794200000000, -0.0006665400000000 ] - [ -0.0002708400000000, -0.0001016000000000, -0.0000477400000000 ] - [ -0.0008732100000000, -0.0000137600000000, -0.0003086300000000 ] - [ -0.0001192600000000, 0.0001498900000000, -0.0001714500000000 ] - [ -0.0007696600000000, -0.0001660900000000, 0.0000159800000000 ] - [ -0.0008619300000000, 0.0001411600000000, 0.0000337000000000 ] - [ -0.0003047000000000, 0.0000970800000000, 0.0000829200000000 ] - [ -0.0001844400000000, 0.0002214000000000, -0.0000802000000000 ] - [ -0.0006610100000000, 0.0003816500000000, -0.0004350900000000 ] - [ -0.0006252100000000, -0.0003796300000000, -0.0003745600000000 ] - [ -0.0000499900000000, -0.0003308000000000, -0.0002622400000000 ] - [ -0.0006795000000000, -0.0001768900000000, -0.0000295900000000 ] - [ -0.0004011300000000, 0.0001017700000000, -0.0003992800000000 ] - [ -0.0004139100000000, -0.0001015600000000, -0.0003744100000000 ] - [ -0.0006517700000000, 0.0001822400000000, 0.0000099500000000 ] - [ -0.0005463800000000, 0.0001005300000000, -0.0003621400000000 ] - [ -0.0005730400000000, 0.0002214800000000, -0.0003821200000000 ] - [ -0.0005824800000000, -0.0002169300000000, -0.0003666900000000 ] - [ -0.0005566900000000, -0.0001000800000000, -0.0003654500000000 ] - [ -0.0003313800000000, -0.0001590500000000, -0.0002589100000000 ] - [ -0.0004361600000000, -0.0003545200000000, -0.0001874800000000 ] - [ -0.0004471200000000, 0.0003605900000000, -0.0001822700000000 ] - [ -0.0003344600000000, 0.0001510100000000, -0.0002381900000000 ]- atom: 61 displacement: [ 0.0099999865340544, 0.0000000000000000, -0.0000164109332381 ] forces: - [ 0.0261687000000000, -0.0162866700000000, 0.0224064200000000 ] - [ -0.0011006700000000, 0.0000305100000000, -0.0000762900000000 ] - [ -0.0022263100000000, -0.0000330700000000, -0.0003370800000000 ] - [ 0.0041463400000000, -0.0003349900000000, 0.0021570000000000 ] - [ -0.0000393900000000, -0.0006980200000000, -0.0014576100000000 ] - [ -0.0010910300000000, 0.0000762300000000, -0.0001974800000000 ] - [ -0.0011710900000000, -0.0001178600000000, -0.0003921500000000 ] - [ -0.0025495100000000, -0.0001292600000000, 0.0020560400000000 ] - [ 0.0076552200000000, 0.0068270600000000, 0.0060869100000000 ] - [ -0.0006446500000000, 0.0017957800000000, -0.0018355300000000 ] - [ -0.0001587700000000, -0.0009437000000000, 0.0030945300000000 ] - [ 0.0047348600000000, 0.0006050400000000, 0.0013548700000000 ] - [ -0.0009438900000000, -0.0000369600000000, -0.0004689200000000 ] - [ -0.0014176700000000, 0.0000192400000000, -0.0003208900000000 ] - [ -0.0015166500000000, 0.0000331100000000, -0.0000583900000000 ] - [ -0.0009415600000000, 0.0000372100000000, -0.0004779300000000 ] - [ -0.0015514700000000, 0.0000424300000000, -0.0002430800000000 ] - [ -0.0014705300000000, 0.0001333500000000, -0.0006639800000000 ] - [ -0.0008146400000000, -0.0000874200000000, 0.0000813100000000 ] - [ -0.0015950700000000, -0.0000429300000000, -0.0002606700000000 ] - [ -0.0012388100000000, 0.0002532800000000, -0.0004610200000000 ] - [ -0.0011791500000000, 0.0002460900000000, -0.0001928500000000 ] - [ -0.0012082800000000, -0.0002368000000000, -0.0002406500000000 ] - [ -0.0012481300000000, -0.0002582400000000, -0.0004732100000000 ] - [ -0.0003905300000000, -0.0000594500000000, -0.0006599200000000 ] - [ 0.0002249300000000, 0.0028839500000000, -0.0014737500000000 ] - [ 0.0008982400000000, 0.0019471100000000, -0.0016250300000000 ] - [ -0.0004615900000000, 0.0001641300000000, -0.0003785400000000 ] - [ 0.0463634400000000, -0.0116643500000000, 0.0087645700000000 ] - [ -0.0000884900000000, -0.0016161700000000, -0.0019794800000000 ] - [ -0.0005003400000000, -0.0003730300000000, 0.0001308200000000 ] - [ 0.0024836300000000, 0.0000461500000000, 0.0028718900000000 ] - [ -0.0003111900000000, -0.0001630000000000, -0.0003871400000000 ] - [ -0.0007938400000000, 0.0005105200000000, -0.0010086700000000 ] - [ -0.0007945300000000, -0.0005218600000000, -0.0010294100000000 ] - [ -0.0005604600000000, 0.0000499800000000, -0.0005881500000000 ] - [ -0.0006203000000000, 0.0003671100000000, -0.0006767800000000 ] - [ -0.0006512300000000, -0.0000324200000000, -0.0007941400000000 ] - [ -0.0006889300000000, 0.0000505700000000, -0.0007759000000000 ] - [ -0.0006180400000000, -0.0003656300000000, -0.0006855500000000 ] - [ 0.0008150500000000, 0.0003501400000000, 0.0006635700000000 ] - [ 0.0014864700000000, -0.0003445100000000, 0.0015662500000000 ] - [ 0.0004196900000000, -0.0003908300000000, 0.0004547700000000 ] - [ 0.0009312400000000, -0.0003408800000000, 0.0005758900000000 ] - [ 0.0064444900000000, -0.0078865900000000, -0.0017807400000000 ] - [ 0.0004317500000000, 0.0000618700000000, 0.0002019600000000 ] - [ 0.0006092500000000, -0.0001404200000000, -0.0000494600000000 ] - [ -0.0010659200000000, -0.0007441300000000, 0.0002278600000000 ] - [ 0.0007700900000000, -0.0021629400000000, 0.0046881600000000 ] - [ 0.0003387800000000, 0.0002376400000000, 0.0002057100000000 ] - [ 0.0004060000000000, -0.0002652700000000, 0.0005132600000000 ] - [ 0.0015960100000000, -0.0000506100000000, -0.0026918100000000 ] - [ -0.0145280100000000, 0.0034285600000000, 0.0033048400000000 ] - [ 0.0003954200000000, -0.0000786700000000, 0.0010521700000000 ] - [ 0.0011752500000000, -0.0001227900000000, 0.0000720000000000 ] - [ -0.0024846700000000, 0.0001409700000000, -0.0032298500000000 ] - [ 0.0024225300000000, 0.0011887500000000, 0.0055085700000000 ] - [ -0.0120687300000000, -0.0160891100000000, 0.0062930300000000 ] - [ -0.0028854600000000, 0.0001353200000000, -0.0029613800000000 ] - [ 0.0000567400000000, -0.0014923300000000, -0.0025458200000000 ] - [ -0.0664103400000000, 0.0412675400000000, -0.0495506500000000 ] - [ -0.0000229300000000, 0.0002602500000000, 0.0005884500000000 ] - [ 0.0011719900000000, 0.0008915100000000, -0.0004026400000000 ] - [ -0.0020804300000000, -0.0001425600000000, -0.0012281800000000 ] - [ 0.0005214600000000, 0.0003809100000000, 0.0008450300000000 ] - [ 0.0012064100000000, -0.0000866700000000, 0.0006157300000000 ] - [ 0.0012103000000000, 0.0000977000000000, 0.0006483900000000 ] - [ 0.0011056600000000, -0.0002669500000000, 0.0003933900000000 ] - [ 0.0011687200000000, -0.0002129100000000, -0.0000217900000000 ] - [ 0.0004004300000000, 0.0001210500000000, 0.0000817000000000 ] - [ 0.0007082100000000, -0.0000604300000000, 0.0000397700000000 ] - [ 0.0011553200000000, 0.0002243400000000, -0.0000102000000000 ] - [ 0.0008967500000000, 0.0004120400000000, 0.0006015500000000 ] - [ 0.0004270100000000, 0.0002545400000000, 0.0004621900000000 ] - [ 0.0003159500000000, -0.0002466900000000, 0.0002344400000000 ] - [ 0.0009037900000000, -0.0004170500000000, 0.0005979400000000 ] - [ 0.0007708400000000, 0.0001953100000000, 0.0005153900000000 ] - [ 0.0010007800000000, -0.0002763900000000, 0.0001903800000000 ] - [ 0.0010503300000000, 0.0002740000000000, 0.0000998900000000 ] - [ 0.0007672600000000, -0.0001953800000000, 0.0005222900000000 ] - [ 0.0009456100000000, 0.0002565200000000, 0.0006173300000000 ] - [ 0.0009347000000000, 0.0000600600000000, 0.0006096100000000 ] - [ 0.0009319000000000, -0.0000582300000000, 0.0006197400000000 ] - [ 0.0009711500000000, -0.0002608900000000, 0.0006266900000000 ] - [ 0.0007036000000000, -0.0004243100000000, 0.0003280600000000 ] - [ 0.0005762900000000, -0.0000950800000000, 0.0004034300000000 ] - [ 0.0006126300000000, 0.0000732200000000, 0.0003850600000000 ] - [ 0.0007020300000000, 0.0004233700000000, 0.0003338500000000 ]- atom: 61 displacement: [ -0.0099999865340544, 0.0000000000000000, 0.0000164109332381 ] forces: - [ -0.0252931600000000, 0.0154661300000000, -0.0219146600000000 ] - [ 0.0005744600000000, -0.0000756000000000, 0.0003542600000000 ] - [ 0.0017145600000000, 0.0000761400000000, 0.0006272800000000 ] - [ -0.0036060100000000, 0.0003720400000000, -0.0024233400000000 ] - [ -0.0003923800000000, 0.0008248000000000, 0.0014887300000000 ] - [ 0.0015426300000000, 0.0000578900000000, 0.0001602200000000 ] - [ 0.0016217200000000, -0.0000127100000000, 0.0003586100000000 ] - [ 0.0020749200000000, -0.0000008500000000, -0.0020019700000000 ] - [ -0.0074940300000000, -0.0061185500000000, -0.0060697700000000 ] - [ 0.0006487300000000, -0.0013253100000000, 0.0020830500000000 ] - [ 0.0002280800000000, 0.0004547700000000, -0.0028736800000000 ] - [ -0.0048310100000000, -0.0011110100000000, -0.0015859800000000 ] - [ 0.0014641900000000, -0.0000072800000000, 0.0001843900000000 ] - [ 0.0008952400000000, -0.0000622000000000, 0.0006033600000000 ] - [ 0.0009933800000000, 0.0000110700000000, 0.0003431300000000 ] - [ 0.0014621900000000, 0.0000060600000000, 0.0001940400000000 ] - [ 0.0010971300000000, 0.0000886700000000, 0.0002777900000000 ] - [ 0.0019193300000000, 0.0000013800000000, 0.0006242600000000 ] - [ 0.0012675400000000, -0.0000439200000000, -0.0001129400000000 ] - [ 0.0011408700000000, -0.0000915000000000, 0.0002958400000000 ] - [ 0.0011873100000000, 0.0002416200000000, 0.0002097000000000 ] - [ 0.0012287900000000, 0.0002532200000000, 0.0004433800000000 ] - [ 0.0012574100000000, -0.0002584100000000, 0.0004908900000000 ] - [ 0.0011965900000000, -0.0002412100000000, 0.0002222500000000 ] - [ 0.0007538600000000, 0.0004481100000000, 0.0011652300000000 ] - [ -0.0005816600000000, -0.0024877300000000, 0.0009503400000000 ] - [ -0.0012576300000000, -0.0023292900000000, 0.0011369000000000 ] - [ 0.0008270600000000, -0.0005553500000000, 0.0008820300000000 ] - [ -0.0460910000000000, 0.0105525900000000, -0.0086131400000000 ] - [ 0.0000315000000000, 0.0019442600000000, 0.0018558700000000 ] - [ 0.0004411300000000, 0.0000489800000000, -0.0002260200000000 ] - [ -0.0024315200000000, -0.0003765500000000, -0.0027708900000000 ] - [ 0.0006765600000000, 0.0005523600000000, 0.0008941900000000 ] - [ 0.0004281300000000, -0.0001192600000000, 0.0005032200000000 ] - [ 0.0004284100000000, 0.0001305500000000, 0.0005234000000000 ] - [ 0.0009233100000000, -0.0004411000000000, 0.0010908600000000 ] - [ 0.0006723000000000, -0.0000400500000000, 0.0007815500000000 ] - [ 0.0005986100000000, 0.0003586200000000, 0.0006882900000000 ] - [ 0.0006355600000000, -0.0003757200000000, 0.0006702200000000 ] - [ 0.0006698200000000, 0.0000390900000000, 0.0007908000000000 ] - [ -0.0011512400000000, -0.0000904700000000, -0.0006741000000000 ] - [ -0.0011431600000000, 0.0006032500000000, -0.0015350800000000 ] - [ -0.0000843000000000, 0.0001259200000000, -0.0004547400000000 ] - [ -0.0012688100000000, 0.0000816000000000, -0.0005863300000000 ] - [ -0.0057280600000000, 0.0076576200000000, 0.0016891100000000 ] - [ -0.0010429900000000, -0.0001815100000000, -0.0001242000000000 ] - [ -0.0012247900000000, 0.0002614000000000, 0.0001285000000000 ] - [ 0.0016737500000000, 0.0008606600000000, -0.0003168600000000 ] - [ -0.0002448400000000, 0.0028123100000000, -0.0044157000000000 ] - [ -0.0008676100000000, 0.0004260900000000, -0.0004449200000000 ] - [ -0.0009336400000000, -0.0003963400000000, -0.0007573200000000 ] - [ -0.0010379100000000, -0.0005986900000000, 0.0029017900000000 ] - [ 0.0141925400000000, -0.0037275800000000, -0.0030465700000000 ] - [ -0.0001361400000000, -0.0000011600000000, -0.0014143000000000 ] - [ -0.0009136400000000, 0.0002071700000000, -0.0004570100000000 ] - [ 0.0022125700000000, -0.0000640200000000, 0.0036041200000000 ] - [ -0.0023892800000000, -0.0008731500000000, -0.0055088900000000 ] - [ 0.0122407000000000, 0.0162575800000000, -0.0062130200000000 ] - [ 0.0028684900000000, -0.0004667500000000, 0.0029636000000000 ] - [ -0.0000472400000000, 0.0011969800000000, 0.0025763100000000 ] - [ 0.0655597800000000, -0.0392592000000000, 0.0484062700000000 ] - [ -0.0000799500000000, -0.0007739600000000, -0.0005146100000000 ] - [ -0.0012948400000000, -0.0003966700000000, 0.0004638100000000 ] - [ 0.0021895200000000, 0.0006578900000000, 0.0011619000000000 ] - [ -0.0008624300000000, -0.0001210600000000, -0.0008535200000000 ] - [ -0.0008681300000000, 0.0003460500000000, -0.0006047800000000 ] - [ -0.0008716800000000, -0.0003574000000000, -0.0006362300000000 ] - [ -0.0014396500000000, 0.0000076800000000, -0.0004055900000000 ] - [ -0.0005527000000000, 0.0000913200000000, -0.0000571600000000 ] - [ -0.0010156500000000, -0.0002416000000000, -0.0000030500000000 ] - [ -0.0013203300000000, 0.0001813700000000, 0.0000391600000000 ] - [ -0.0005394300000000, -0.0001031000000000, -0.0000687700000000 ] - [ -0.0003676400000000, 0.0002506700000000, -0.0003587800000000 ] - [ -0.0009546100000000, 0.0004082400000000, -0.0007028100000000 ] - [ -0.0008441000000000, -0.0004154500000000, -0.0004784900000000 ] - [ -0.0003745200000000, -0.0002464800000000, -0.0003547900000000 ] - [ -0.0010302700000000, -0.0002725000000000, -0.0001442100000000 ] - [ -0.0007414900000000, 0.0001994300000000, -0.0005612100000000 ] - [ -0.0007904400000000, -0.0001972500000000, -0.0004716900000000 ] - [ -0.0010254300000000, 0.0002722600000000, -0.0001511300000000 ] - [ -0.0009190700000000, 0.0000625700000000, -0.0006097100000000 ] - [ -0.0009601600000000, 0.0002584700000000, -0.0006156700000000 ] - [ -0.0009573300000000, -0.0002606900000000, -0.0006267500000000 ] - [ -0.0009437300000000, -0.0000580500000000, -0.0006186400000000 ] - [ -0.0005926300000000, -0.0000865200000000, -0.0003906100000000 ] - [ -0.0006866100000000, -0.0004160200000000, -0.0003405700000000 ] - [ -0.0007223700000000, 0.0004368700000000, -0.0003216400000000 ] - [ -0.0005914000000000, 0.0000875200000000, -0.0003968200000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0218135200000000, 0.0089235900000000, -0.0195875800000000 ] - [ 0.0001029300000000, 0.0002580900000000, 0.0002679900000000 ] - [ -0.0002709900000000, 0.0004954100000000, 0.0001237700000000 ] - [ -0.0013717400000000, -0.0009371600000000, -0.0003691600000000 ] - [ -0.0017936700000000, 0.0009037000000000, -0.0002551200000000 ] - [ 0.0005182100000000, 0.0000511500000000, 0.0000096500000000 ] - [ 0.0006448100000000, -0.0000949000000000, 0.0001079600000000 ] - [ 0.0013918900000000, 0.0013467600000000, -0.0012594300000000 ] - [ 0.0007125600000000, 0.0143294500000000, 0.0315401200000000 ] - [ 0.0040593800000000, 0.0034298200000000, 0.0033599700000000 ] - [ -0.0011994500000000, 0.0005161200000000, 0.0005666000000000 ] - [ 0.0034051000000000, -0.0005629500000000, -0.0046116300000000 ] - [ 0.0005775000000000, -0.0000181100000000, -0.0000579100000000 ] - [ 0.0000351700000000, -0.0000426100000000, 0.0002963200000000 ] - [ 0.0000773900000000, 0.0000126300000000, 0.0001624200000000 ] - [ 0.0005746400000000, 0.0000176600000000, -0.0000525900000000 ] - [ 0.0001152100000000, 0.0000708500000000, 0.0000807000000000 ] - [ 0.0005383500000000, 0.0000654400000000, 0.0001895900000000 ] - [ 0.0005140600000000, -0.0000208100000000, -0.0001514600000000 ] - [ 0.0001366200000000, -0.0000731400000000, 0.0000966200000000 ] - [ 0.0002917300000000, 0.0002469600000000, -0.0000394800000000 ] - [ 0.0003408100000000, 0.0002502400000000, 0.0001995200000000 ] - [ 0.0003493600000000, -0.0002505900000000, 0.0002307100000000 ] - [ 0.0002971400000000, -0.0002467600000000, -0.0000317400000000 ] - [ 0.0002871000000000, 0.0003312300000000, 0.0004438400000000 ] - [ -0.0018623500000000, -0.0060680800000000, -0.0000474000000000 ] - [ -0.0008892600000000, -0.0021368400000000, 0.0002869400000000 ] - [ 0.0004047600000000, -0.0002681400000000, 0.0004093000000000 ] - [ -0.0115026700000000, 0.2475134300000000, -0.0009059100000000 ] - [ -0.0003132800000000, -0.0020195200000000, -0.0006970100000000 ] - [ 0.0015308800000000, -0.0022024900000000, -0.0001646300000000 ] - [ -0.0008869100000000, 0.0027539500000000, -0.0017807100000000 ] - [ 0.0002356300000000, 0.0002160000000000, 0.0003112400000000 ] - [ -0.0000236400000000, 0.0001144300000000, -0.0000526300000000 ] - [ -0.0000220000000000, -0.0001077300000000, -0.0000502600000000 ] - [ 0.0005629400000000, -0.0003349700000000, 0.0006282100000000 ] - [ 0.0001965700000000, 0.0001092800000000, 0.0002431500000000 ] - [ 0.0001290800000000, 0.0002142200000000, 0.0001381400000000 ] - [ 0.0001577700000000, -0.0002197500000000, 0.0001421800000000 ] - [ 0.0001942200000000, -0.0001096600000000, 0.0002470000000000 ] - [ -0.0004141700000000, 0.0000681900000000, -0.0001631200000000 ] - [ 0.0006561100000000, 0.0012191200000000, -0.0012611800000000 ] - [ 0.0001293700000000, 0.0000731600000000, -0.0000503000000000 ] - [ -0.0004847200000000, -0.0000636900000000, -0.0001652500000000 ] - [ -0.0078800900000000, 0.0088738000000000, 0.0010404500000000 ] - [ -0.0005085100000000, -0.0001832300000000, -0.0000268300000000 ] - [ -0.0005916700000000, -0.0000112200000000, 0.0001196800000000 ] - [ 0.0009761400000000, 0.0011320600000000, 0.0006819900000000 ] - [ -0.0002647400000000, 0.0030665300000000, -0.0017743600000000 ] - [ -0.0004486100000000, 0.0003735500000000, -0.0002692000000000 ] - [ -0.0003661200000000, -0.0003597700000000, -0.0002193000000000 ] - [ 0.0020407900000000, 0.0012315000000000, 0.0012555200000000 ] - [ 0.0076749800000000, 0.0617538200000000, 0.0333330500000000 ] - [ 0.0002377100000000, 0.0001209200000000, 0.0003522100000000 ] - [ -0.0012621700000000, -0.0003771800000000, 0.0002331600000000 ] - [ 0.0001271100000000, 0.0014386400000000, 0.0041554700000000 ] - [ 0.0018369600000000, 0.0016754800000000, 0.0029432400000000 ] - [ -0.0128560200000000, 0.0627983400000000, -0.0324950300000000 ] - [ 0.0007045000000000, 0.0011828000000000, 0.0009644700000000 ] - [ -0.0015106900000000, -0.0003855600000000, 0.0003594400000000 ] - [ 0.0406349900000000, -0.4118340600000000, -0.0167442400000000 ] - [ -0.0005778000000000, 0.0007159600000000, -0.0008867100000000 ] - [ 0.0005810000000000, 0.0018776800000000, 0.0001737600000000 ] - [ 0.0004589700000000, -0.0007968100000000, 0.0009601400000000 ] - [ -0.0001785800000000, 0.0000807900000000, -0.0001531500000000 ] - [ -0.0001080000000000, 0.0001858200000000, -0.0001503300000000 ] - [ -0.0001018700000000, -0.0001868900000000, -0.0001640500000000 ] - [ -0.0007814100000000, -0.0002036700000000, -0.0000967200000000 ] - [ 0.0000789100000000, -0.0000217600000000, -0.0000433000000000 ] - [ -0.0004763600000000, -0.0000611800000000, 0.0000485800000000 ] - [ -0.0005659400000000, 0.0001790600000000, -0.0000044700000000 ] - [ 0.0000869200000000, 0.0000155800000000, -0.0000469200000000 ] - [ 0.0000983400000000, 0.0003117000000000, -0.0000050100000000 ] - [ -0.0004614900000000, 0.0003188200000000, -0.0003442200000000 ] - [ -0.0003948500000000, -0.0003750600000000, -0.0001394100000000 ] - [ 0.0000963700000000, -0.0003095800000000, -0.0000064300000000 ] - [ -0.0003677100000000, -0.0000986000000000, 0.0001000000000000 ] - [ -0.0000840200000000, 0.0000284500000000, -0.0002923800000000 ] - [ -0.0001265200000000, -0.0000188400000000, -0.0002531300000000 ] - [ -0.0003640300000000, 0.0000986800000000, 0.0000963600000000 ] - [ -0.0002276600000000, 0.0001361800000000, -0.0001526900000000 ] - [ -0.0002635700000000, 0.0001853100000000, -0.0001626600000000 ] - [ -0.0002603800000000, -0.0001867200000000, -0.0001687700000000 ] - [ -0.0002410200000000, -0.0001308600000000, -0.0001645800000000 ] - [ -0.0001148100000000, -0.0002113200000000, -0.0001253900000000 ] - [ -0.0002164700000000, -0.0002984900000000, -0.0000677600000000 ] - [ -0.0002377400000000, 0.0003040000000000, -0.0000591400000000 ] - [ -0.0001137800000000, 0.0002123900000000, -0.0001287400000000 ]- atom: 61 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0232616300000000, -0.0096879200000000, 0.0203651100000000 ] - [ -0.0006221200000000, -0.0002976100000000, 0.0000172600000000 ] - [ -0.0002500900000000, -0.0004508100000000, 0.0001637900000000 ] - [ 0.0018689800000000, 0.0009820800000000, 0.0000828300000000 ] - [ 0.0013306700000000, -0.0007532500000000, 0.0002866100000000 ] - [ -0.0000627300000000, 0.0000832400000000, -0.0000453600000000 ] - [ -0.0001894200000000, -0.0000349400000000, -0.0001414600000000 ] - [ -0.0018289300000000, -0.0014907200000000, 0.0012920700000000 ] - [ -0.0009871600000000, -0.0145847200000000, -0.0333264500000000 ] - [ -0.0039675400000000, -0.0028712000000000, -0.0030760100000000 ] - [ 0.0012415500000000, -0.0010206400000000, -0.0003113100000000 ] - [ -0.0034045300000000, 0.0000921200000000, 0.0043104800000000 ] - [ -0.0000539300000000, -0.0000257000000000, -0.0002259700000000 ] - [ -0.0005534800000000, -0.0000001900000000, -0.0000111300000000 ] - [ -0.0005955000000000, 0.0000325100000000, 0.0001228300000000 ] - [ -0.0000507600000000, 0.0000267400000000, -0.0002305900000000 ] - [ -0.0005651600000000, 0.0000608300000000, -0.0000449700000000 ] - [ -0.0000817500000000, 0.0000689200000000, -0.0002246700000000 ] - [ -0.0000576200000000, -0.0001093900000000, 0.0001179500000000 ] - [ -0.0005867700000000, -0.0000602600000000, -0.0000605800000000 ] - [ -0.0003396000000000, 0.0002486700000000, -0.0002106200000000 ] - [ -0.0002870500000000, 0.0002498300000000, 0.0000518900000000 ] - [ -0.0002959000000000, -0.0002438500000000, 0.0000208300000000 ] - [ -0.0003449700000000, -0.0002518500000000, -0.0002178900000000 ] - [ 0.0000782900000000, 0.0000611300000000, 0.0000641300000000 ] - [ 0.0014848200000000, 0.0064859200000000, -0.0004463800000000 ] - [ 0.0005126300000000, 0.0017107000000000, -0.0007707300000000 ] - [ -0.0000373900000000, -0.0001230700000000, 0.0000976500000000 ] - [ 0.0102454400000000, -0.2275574300000000, 0.0011567800000000 ] - [ 0.0002605900000000, 0.0023121900000000, 0.0005707700000000 ] - [ -0.0015673200000000, 0.0018890700000000, 0.0000475900000000 ] - [ 0.0009311300000000, -0.0030614500000000, 0.0018618000000000 ] - [ 0.0001303900000000, 0.0001756700000000, 0.0001968200000000 ] - [ -0.0003402400000000, 0.0002771600000000, -0.0004511300000000 ] - [ -0.0003421900000000, -0.0002823700000000, -0.0004540700000000 ] - [ -0.0001970100000000, -0.0000562200000000, -0.0001213700000000 ] - [ -0.0001429900000000, 0.0002170700000000, -0.0001371300000000 ] - [ -0.0001792800000000, 0.0001126700000000, -0.0002407500000000 ] - [ -0.0002082600000000, -0.0001049500000000, -0.0002443500000000 ] - [ -0.0001409000000000, -0.0002148400000000, -0.0001404100000000 ] - [ 0.0000720000000000, 0.0001882400000000, 0.0001452200000000 ] - [ -0.0003164600000000, -0.0009736900000000, 0.0012767500000000 ] - [ 0.0002097300000000, -0.0003245300000000, 0.0000517400000000 ] - [ 0.0001413700000000, -0.0001908100000000, 0.0001472400000000 ] - [ 0.0086083800000000, -0.0089824000000000, -0.0011480500000000 ] - [ -0.0001063300000000, 0.0000649900000000, 0.0001045400000000 ] - [ -0.0000258800000000, 0.0001291700000000, -0.0000405100000000 ] - [ -0.0003512000000000, -0.0009992100000000, -0.0007519000000000 ] - [ 0.0007796200000000, -0.0023860500000000, 0.0019305100000000 ] - [ -0.0000826100000000, 0.0002940400000000, 0.0000286700000000 ] - [ -0.0001637500000000, -0.0003048300000000, -0.0000227300000000 ] - [ -0.0015257300000000, -0.0019233900000000, -0.0010117500000000 ] - [ -0.0078366500000000, -0.0611669700000000, -0.0322990600000000 ] - [ 0.0000193300000000, -0.0001919900000000, -0.0007167000000000 ] - [ 0.0015053000000000, 0.0004385500000000, -0.0006030000000000 ] - [ -0.0003825400000000, -0.0013315700000000, -0.0037856200000000 ] - [ -0.0017622200000000, -0.0013209800000000, -0.0028941000000000 ] - [ 0.0125405900000000, -0.0618443900000000, 0.0318550000000000 ] - [ -0.0007388500000000, -0.0014749700000000, -0.0009503400000000 ] - [ 0.0015394200000000, 0.0000446000000000, -0.0003539800000000 ] - [ -0.0398793700000000, 0.3916578400000000, 0.0170599800000000 ] - [ 0.0004591400000000, -0.0012148700000000, 0.0009383000000000 ] - [ -0.0007076600000000, -0.0013586400000000, -0.0001057000000000 ] - [ -0.0003449100000000, 0.0013043900000000, -0.0010113600000000 ] - [ -0.0001637300000000, 0.0001755900000000, 0.0001351700000000 ] - [ 0.0004456400000000, 0.0000714900000000, 0.0001651900000000 ] - [ 0.0004401700000000, -0.0000689900000000, 0.0001799500000000 ] - [ 0.0004411200000000, -0.0000501300000000, 0.0000777300000000 ] - [ 0.0005337500000000, -0.0000951400000000, -0.0000348600000000 ] - [ -0.0001396700000000, -0.0000558700000000, 0.0000294600000000 ] - [ -0.0000498200000000, -0.0000603700000000, 0.0000830000000000 ] - [ 0.0005257200000000, 0.0001027300000000, -0.0000314200000000 ] - [ 0.0004296400000000, 0.0003550600000000, 0.0002441200000000 ] - [ -0.0000693100000000, 0.0003481400000000, 0.0001033600000000 ] - [ -0.0001358000000000, -0.0002902700000000, -0.0001021000000000 ] - [ 0.0004318800000000, -0.0003565000000000, 0.0002458400000000 ] - [ 0.0001072500000000, 0.0000247600000000, 0.0002743900000000 ] - [ 0.0003394500000000, -0.0001008500000000, -0.0000833400000000 ] - [ 0.0003819300000000, 0.0000925500000000, -0.0001231700000000 ] - [ 0.0001047300000000, -0.0000233600000000, 0.0002778500000000 ] - [ 0.0002521000000000, 0.0001843900000000, 0.0001604900000000 ] - [ 0.0002344900000000, 0.0001351600000000, 0.0001528800000000 ] - [ 0.0002315100000000, -0.0001325200000000, 0.0001582300000000 ] - [ 0.0002659900000000, -0.0001877600000000, 0.0001723600000000 ] - [ 0.0002242700000000, -0.0003009600000000, 0.0000622700000000 ] - [ 0.0001040500000000, -0.0002148600000000, 0.0001292400000000 ] - [ 0.0001255300000000, 0.0002105800000000, 0.0001211700000000 ] - [ 0.0002228600000000, 0.0003014500000000, 0.0000651900000000 ]- atom: 61 displacement: [ -0.0022837764250829, 0.0000000000000000, 0.0097357262307563 ] forces: - [ 0.0113303300000000, -0.0168672200000000, 0.0215646200000000 ] - [ -0.0007375800000000, -0.0001332700000000, -0.0008799100000000 ] - [ -0.0003858300000000, -0.0002639500000000, 0.0010552200000000 ] - [ 0.0032507800000000, -0.0009544400000000, -0.0023441800000000 ] - [ -0.0023536300000000, -0.0013180200000000, -0.0006683900000000 ] - [ -0.0000885000000000, 0.0000696100000000, -0.0003129000000000 ] - [ -0.0003145300000000, -0.0000640400000000, 0.0001073100000000 ] - [ 0.0019330500000000, -0.0009069500000000, -0.0002492800000000 ] - [ 0.0074581000000000, 0.0317416800000000, 0.0472307700000000 ] - [ -0.0039248200000000, 0.0007012200000000, -0.0005531900000000 ] - [ 0.0037512900000000, 0.0004322000000000, -0.0012069900000000 ] - [ 0.0039489900000000, -0.0004224000000000, -0.0049348700000000 ] - [ -0.0001125600000000, -0.0000300100000000, -0.0002627000000000 ] - [ -0.0007091000000000, -0.0000263300000000, 0.0000870000000000 ] - [ -0.0005753200000000, 0.0000093300000000, -0.0000126400000000 ] - [ -0.0001286400000000, 0.0000238600000000, -0.0002306200000000 ] - [ -0.0006872900000000, 0.0000562800000000, -0.0001188200000000 ] - [ -0.0002838500000000, 0.0000454000000000, 0.0001775300000000 ] - [ -0.0001680000000000, -0.0000997200000000, -0.0004080900000000 ] - [ -0.0006153800000000, -0.0000630700000000, -0.0000164600000000 ] - [ -0.0004118700000000, 0.0002503900000000, -0.0002353500000000 ] - [ -0.0003624200000000, 0.0002465900000000, -0.0000055700000000 ] - [ -0.0003580600000000, -0.0002463500000000, 0.0000405100000000 ] - [ -0.0004093500000000, -0.0002514300000000, -0.0002316100000000 ] - [ -0.0002122200000000, -0.0001075400000000, -0.0001092300000000 ] - [ -0.0001070500000000, 0.0006296400000000, 0.0034088800000000 ] - [ 0.0006978300000000, 0.0025174000000000, -0.0050042600000000 ] - [ 0.0001600900000000, -0.0002600800000000, 0.0001462700000000 ] - [ -0.0036668100000000, 0.0026641800000000, 0.0545770700000000 ] - [ -0.0005674600000000, -0.0019769100000000, -0.0048266000000000 ] - [ 0.0007747600000000, -0.0006360100000000, 0.0039298600000000 ] - [ -0.0017474100000000, 0.0020881400000000, -0.0077590900000000 ] - [ -0.0000827300000000, 0.0000771300000000, -0.0003418900000000 ] - [ -0.0003594800000000, 0.0003024800000000, -0.0004753200000000 ] - [ -0.0003941900000000, -0.0002919300000000, -0.0005187700000000 ] - [ 0.0001150400000000, -0.0001073500000000, 0.0003708400000000 ] - [ -0.0001746300000000, 0.0002252400000000, -0.0001817200000000 ] - [ -0.0002437000000000, 0.0000928500000000, -0.0002978900000000 ] - [ -0.0002152600000000, -0.0001029000000000, -0.0002693100000000 ] - [ -0.0001824400000000, -0.0002278300000000, -0.0001782300000000 ] - [ 0.0002136800000000, 0.0002583800000000, 0.0003158100000000 ] - [ 0.0009245000000000, 0.0009387000000000, -0.0020785100000000 ] - [ -0.0000010000000000, 0.0001913000000000, 0.0030546100000000 ] - [ 0.0001036100000000, -0.0001381300000000, 0.0000510100000000 ] - [ 0.0000112400000000, 0.0011961100000000, -0.0026346300000000 ] - [ 0.0002686700000000, 0.0000791100000000, 0.0000613400000000 ] - [ -0.0003167800000000, 0.0001193800000000, 0.0000513100000000 ] - [ -0.0010011600000000, -0.0004876900000000, 0.0021530500000000 ] - [ 0.0047059500000000, -0.0012306300000000, 0.0075681200000000 ] - [ -0.0002483500000000, 0.0003730600000000, 0.0002448800000000 ] - [ 0.0001033800000000, -0.0002226100000000, -0.0002037700000000 ] - [ -0.0025160900000000, -0.0016382900000000, -0.0006796100000000 ] - [ 0.0055068900000000, 0.0309173400000000, 0.0041127300000000 ] - [ -0.0001446700000000, -0.0004558900000000, 0.0029279700000000 ] - [ 0.0009797300000000, -0.0003324800000000, -0.0025747700000000 ] - [ -0.0042181900000000, 0.0013309200000000, 0.0100998400000000 ] - [ 0.0056022300000000, 0.0018098400000000, 0.0073055800000000 ] - [ 0.0093492200000000, -0.0272716800000000, 0.0026199300000000 ] - [ -0.0014475900000000, 0.0003732500000000, 0.0060230500000000 ] - [ -0.0033141600000000, 0.0008951600000000, -0.0006989900000000 ] - [ -0.0328386800000000, -0.0239842200000000, -0.1440747100000000 ] - [ 0.0004798000000000, 0.0005067700000000, 0.0016327400000000 ] - [ -0.0007635900000000, 0.0002435300000000, -0.0012012200000000 ] - [ -0.0006158800000000, -0.0006038900000000, 0.0026951000000000 ] - [ 0.0004927600000000, 0.0003588500000000, 0.0003018900000000 ] - [ 0.0004542900000000, 0.0000537800000000, 0.0002303900000000 ] - [ 0.0005457400000000, -0.0000571900000000, 0.0001854900000000 ] - [ -0.0001944300000000, -0.0000926500000000, 0.0001455300000000 ] - [ 0.0005572800000000, -0.0001078900000000, -0.0000328300000000 ] - [ 0.0000188200000000, 0.0000527400000000, 0.0001560800000000 ] - [ -0.0000853600000000, 0.0000701800000000, -0.0000593900000000 ] - [ 0.0005946100000000, 0.0001048600000000, -0.0000307400000000 ] - [ 0.0004706900000000, 0.0003576300000000, 0.0002879600000000 ] - [ -0.0000349800000000, 0.0002606100000000, -0.0001416400000000 ] - [ -0.0000931000000000, -0.0003487000000000, 0.0002112500000000 ] - [ 0.0004593700000000, -0.0003611700000000, 0.0002519400000000 ] - [ 0.0001506500000000, 0.0000372800000000, 0.0003022400000000 ] - [ 0.0004429300000000, -0.0001096600000000, -0.0001054200000000 ] - [ 0.0003803600000000, 0.0001133800000000, -0.0000668800000000 ] - [ 0.0001615900000000, -0.0000374400000000, 0.0002899100000000 ] - [ 0.0003186500000000, 0.0001964600000000, 0.0002154100000000 ] - [ 0.0002812800000000, 0.0001285000000000, 0.0001911000000000 ] - [ 0.0002885900000000, -0.0001303000000000, 0.0001849800000000 ] - [ 0.0003077400000000, -0.0001885600000000, 0.0001911600000000 ] - [ 0.0002569500000000, -0.0003107900000000, 0.0000852300000000 ] - [ 0.0001630600000000, -0.0001991300000000, 0.0001500500000000 ] - [ 0.0001366800000000, 0.0002118200000000, 0.0001431100000000 ] - [ 0.0002628900000000, 0.0003142000000000, 0.0000803100000000 ]- atom: 61 displacement: [ 0.0022837764250829, 0.0000000000000000, -0.0097357262307563 ] forces: - [ -0.0102788800000000, 0.0163483100000000, -0.0218465100000000 ] - [ 0.0002164600000000, 0.0000874700000000, 0.0011639400000000 ] - [ -0.0001336500000000, 0.0003043100000000, -0.0007695600000000 ] - [ -0.0027292800000000, 0.0010025100000000, 0.0020546500000000 ] - [ 0.0019056600000000, 0.0014421300000000, 0.0007127000000000 ] - [ 0.0005418600000000, 0.0000639600000000, 0.0002775200000000 ] - [ 0.0007663400000000, -0.0000663100000000, -0.0001432800000000 ] - [ -0.0023952100000000, 0.0007728000000000, 0.0002819800000000 ] - [ -0.0080419000000000, -0.0331606600000000, -0.0494062000000000 ] - [ 0.0039448500000000, -0.0002220300000000, 0.0007773000000000 ] - [ -0.0036797600000000, -0.0009281700000000, 0.0014530800000000 ] - [ -0.0040289400000000, -0.0000840400000000, 0.0047139700000000 ] - [ 0.0006332400000000, -0.0000145000000000, -0.0000221100000000 ] - [ 0.0001876200000000, -0.0000172000000000, 0.0001982200000000 ] - [ 0.0000545200000000, 0.0000346600000000, 0.0002970500000000 ] - [ 0.0006497400000000, 0.0000195700000000, -0.0000538000000000 ] - [ 0.0002341400000000, 0.0000744800000000, 0.0001545500000000 ] - [ 0.0007393600000000, 0.0000878800000000, -0.0002118800000000 ] - [ 0.0006193900000000, -0.0000315900000000, 0.0003719800000000 ] - [ 0.0001614500000000, -0.0000711400000000, 0.0000519600000000 ] - [ 0.0003613800000000, 0.0002444500000000, -0.0000156000000000 ] - [ 0.0004130500000000, 0.0002525900000000, 0.0002562100000000 ] - [ 0.0004085500000000, -0.0002489900000000, 0.0002104900000000 ] - [ 0.0003589300000000, -0.0002480600000000, -0.0000188000000000 ] - [ 0.0005783100000000, 0.0004985300000000, 0.0006153400000000 ] - [ -0.0002496100000000, -0.0002356300000000, -0.0039217900000000 ] - [ -0.0010648900000000, -0.0029018100000000, 0.0044994100000000 ] - [ 0.0002048000000000, -0.0001313800000000, 0.0003598000000000 ] - [ 0.0037980600000000, -0.0038910000000000, -0.0545645700000000 ] - [ 0.0005096900000000, 0.0023164400000000, 0.0047236000000000 ] - [ -0.0008339300000000, 0.0003214700000000, -0.0040242900000000 ] - [ 0.0018104000000000, -0.0024368000000000, 0.0078723700000000 ] - [ 0.0004480200000000, 0.0003141000000000, 0.0008483200000000 ] - [ -0.0000060600000000, 0.0000890800000000, -0.0000298200000000 ] - [ 0.0000284200000000, -0.0001000100000000, 0.0000132100000000 ] - [ 0.0002499000000000, -0.0002836500000000, 0.0001342600000000 ] - [ 0.0002271300000000, 0.0001014300000000, 0.0002867400000000 ] - [ 0.0001914300000000, 0.0002333600000000, 0.0001933500000000 ] - [ 0.0001627000000000, -0.0002228100000000, 0.0001648400000000 ] - [ 0.0002347400000000, -0.0000986600000000, 0.0002838200000000 ] - [ -0.0005543200000000, -0.0000033500000000, -0.0003328000000000 ] - [ -0.0005916100000000, -0.0006858200000000, 0.0020993700000000 ] - [ 0.0003432600000000, -0.0004473500000000, -0.0030333300000000 ] - [ -0.0004436600000000, -0.0001170800000000, -0.0000676700000000 ] - [ 0.0006204100000000, -0.0013183500000000, 0.0025703500000000 ] - [ -0.0008814300000000, -0.0001920000000000, 0.0000170900000000 ] - [ -0.0002954500000000, -0.0000056000000000, 0.0000255800000000 ] - [ 0.0016168500000000, 0.0005947000000000, -0.0022388700000000 ] - [ -0.0041388900000000, 0.0019068100000000, -0.0072839600000000 ] - [ -0.0002803600000000, 0.0002946900000000, -0.0004810100000000 ] - [ -0.0006323400000000, -0.0004445200000000, -0.0000324600000000 ] - [ 0.0030519200000000, 0.0009806000000000, 0.0009204400000000 ] - [ -0.0056593300000000, -0.0308648700000000, -0.0038613900000000 ] - [ 0.0004001500000000, 0.0003825800000000, -0.0033088400000000 ] - [ -0.0007145600000000, 0.0004052700000000, 0.0021922000000000 ] - [ 0.0040144400000000, -0.0013030300000000, -0.0098105700000000 ] - [ -0.0056432200000000, -0.0014932400000000, -0.0073505100000000 ] - [ -0.0094742100000000, 0.0276442800000000, -0.0025221400000000 ] - [ 0.0014051700000000, -0.0007163800000000, -0.0060270200000000 ] - [ 0.0033385600000000, -0.0012037900000000, 0.0007079000000000 ] - [ 0.0328742500000000, 0.0273268500000000, 0.1461067500000000 ] - [ -0.0005876000000000, -0.0010334500000000, -0.0015645100000000 ] - [ 0.0006460800000000, 0.0002666500000000, 0.0012592100000000 ] - [ 0.0007281100000000, 0.0011322300000000, -0.0027606500000000 ] - [ -0.0008329500000000, -0.0001031300000000, -0.0003196600000000 ] - [ -0.0001143500000000, 0.0002016400000000, -0.0002142900000000 ] - [ -0.0002058800000000, -0.0001986300000000, -0.0001677100000000 ] - [ -0.0001453700000000, -0.0001624300000000, -0.0001614200000000 ] - [ 0.0000557700000000, -0.0000061200000000, -0.0000453900000000 ] - [ -0.0006308100000000, -0.0001665200000000, -0.0000781100000000 ] - [ -0.0005278100000000, 0.0000426100000000, 0.0001381600000000 ] - [ 0.0000183100000000, 0.0000088900000000, -0.0000469200000000 ] - [ 0.0000575000000000, 0.0003097700000000, -0.0000507400000000 ] - [ -0.0004935000000000, 0.0004070300000000, -0.0000948000000000 ] - [ -0.0004349700000000, -0.0003185700000000, -0.0004482400000000 ] - [ 0.0000690400000000, -0.0003071700000000, -0.0000146900000000 ] - [ -0.0004087800000000, -0.0001108400000000, 0.0000738900000000 ] - [ -0.0001863400000000, 0.0000365800000000, -0.0002712300000000 ] - [ -0.0001237500000000, -0.0000407300000000, -0.0003096300000000 ] - [ -0.0004184100000000, 0.0001105800000000, 0.0000862200000000 ] - [ -0.0002907400000000, 0.0001251900000000, -0.0002033000000000 ] - [ -0.0003100100000000, 0.0001927100000000, -0.0002026000000000 ] - [ -0.0003172000000000, -0.0001916000000000, -0.0001974500000000 ] - [ -0.0002793200000000, -0.0001330300000000, -0.0001789400000000 ] - [ -0.0001454400000000, -0.0002065800000000, -0.0001472400000000 ] - [ -0.0002750100000000, -0.0003185100000000, -0.0000881700000000 ] - [ -0.0002485600000000, 0.0003050000000000, -0.0000805100000000 ] - [ -0.0001516700000000, 0.0002029700000000, -0.0001427900000000 ]