# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f63e114-ab64-407c-8ae0-4e49d12ad66d/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 Th(TeI)2 / C2/m (12) / materials id 542180](https://mdr.nims.go.jp/datasets/77f6f8b8-522c-4d5f-917d-f5630a87074d) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.787449515000000, -7.107734875000000, 0.136852755000000 ] # a - [ 3.787449515000000, 7.107734875000000, 0.136852755000000 ] # b - [ -2.295231660000000, 0.000000000000000, 7.338927640000000 ] # c points: - symbol: Th # 1 coordinates: [ 0.856524780000000, 0.143475220000000, 0.500000000000000 ] mass: 232.038060 - symbol: Th # 2 coordinates: [ 0.143475220000000, 0.856524780000000, 0.500000000000000 ] mass: 232.038060 - symbol: Te # 3 coordinates: [ 0.898427170000000, 0.898427170000000, 0.167935190000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.101572830000000, 0.101572830000000, 0.832064810000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.332478670000000, 0.332478670000000, 0.606265730000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.667521330000000, 0.667521330000000, 0.393734270000000 ] mass: 127.600000 - symbol: I # 7 coordinates: [ 0.542597650000000, 0.958926210000000, 0.751227790000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.041073790000000, 0.457402350000000, 0.248772210000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.457402350000000, 0.041073790000000, 0.248772210000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.958926210000000, 0.542597650000000, 0.751227790000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.130539786114631, -0.070345899051278, 0.040825998657745 ] # a* - [ 0.130539786114631, 0.070345899051278, 0.040825998657745 ] # b* - [ -0.004868484945819, 0.000000000000000, 0.134737082544136 ] # c*unit_cell: lattice: - [ 7.574899030000000, 0.000000000000000, 0.273705510000000 ] # a - [ 0.000000000000000, 14.215469750000000, 0.000000000000000 ] # b - [ -2.295231660000000, 0.000000000000000, 7.338927640000000 ] # c points: - symbol: Th # 1 coordinates: [ 0.000000000000000, 0.143475220000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 2 coordinates: [ 0.500000000000000, 0.356524780000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 2 - symbol: Th # 3 coordinates: [ 0.500000000000000, 0.643475220000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 4 coordinates: [ 0.000000000000000, 0.856524780000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 2 - symbol: Te # 5 coordinates: [ 0.398427170000000, 0.500000000000000, 0.167935190000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.101572830000000, 0.000000000000000, 0.832064810000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.832478670000000, 0.500000000000000, 0.606265730000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.667521330000000, 0.000000000000000, 0.393734270000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.898427170000000, 0.000000000000000, 0.167935190000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 10 coordinates: [ 0.601572830000000, 0.500000000000000, 0.832064810000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 11 coordinates: [ 0.332478670000000, 0.000000000000000, 0.606265730000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 12 coordinates: [ 0.167521330000000, 0.500000000000000, 0.393734270000000 ] mass: 127.600000 reduced_to: 8 - symbol: I # 13 coordinates: [ 0.750761930000000, 0.208164280000000, 0.751227790000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.249238070000000, 0.208164280000000, 0.248772210000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.749238070000000, 0.291835720000000, 0.248772210000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.250761930000000, 0.291835720000000, 0.751227790000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.250761930000000, 0.708164280000000, 0.751227790000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 18 coordinates: [ 0.749238070000000, 0.708164280000000, 0.248772210000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 19 coordinates: [ 0.249238070000000, 0.791835720000000, 0.248772210000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 20 coordinates: [ 0.750761930000000, 0.791835720000000, 0.751227790000000 ] mass: 126.904470 reduced_to: 16supercell: lattice: - [ 15.149798060000000, 0.000000000000000, 0.547411020000000 ] # a - [ 0.000000000000000, 14.215469750000000, 0.000000000000000 ] # b - [ -4.590463320000000, 0.000000000000000, 14.677855279999999 ] # c points: - symbol: Th # 1 coordinates: [ 0.000000000000000, 0.143475220000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 2 coordinates: [ 0.500000000000000, 0.143475220000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 3 coordinates: [ 0.000000000000000, 0.143475220000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 4 coordinates: [ 0.500000000000000, 0.143475220000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 5 coordinates: [ 0.250000000000000, 0.356524780000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 6 coordinates: [ 0.750000000000000, 0.356524780000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 7 coordinates: [ 0.250000000000000, 0.356524780000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 8 coordinates: [ 0.750000000000000, 0.356524780000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 9 coordinates: [ 0.250000000000000, 0.643475220000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 10 coordinates: [ 0.750000000000000, 0.643475220000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 11 coordinates: [ 0.250000000000000, 0.643475220000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 12 coordinates: [ 0.750000000000000, 0.643475220000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 13 coordinates: [ 0.000000000000000, 0.856524780000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 14 coordinates: [ 0.500000000000000, 0.856524780000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 15 coordinates: [ 0.000000000000000, 0.856524780000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 16 coordinates: [ 0.500000000000000, 0.856524780000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 5 - symbol: Te # 17 coordinates: [ 0.199213585000000, 0.500000000000000, 0.083967595000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.699213585000000, 0.500000000000000, 0.083967595000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.199213585000000, 0.500000000000000, 0.583967595000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.699213585000000, 0.500000000000000, 0.583967595000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.050786415000000, 0.000000000000000, 0.416032405000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.550786415000000, 0.000000000000000, 0.416032405000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.050786415000000, 0.000000000000000, 0.916032405000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.550786415000000, 0.000000000000000, 0.916032405000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.416239335000000, 0.500000000000000, 0.303132865000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.916239335000000, 0.500000000000000, 0.303132865000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.416239335000000, 0.500000000000000, 0.803132865000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.916239335000000, 0.500000000000000, 0.803132865000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.333760665000000, 0.000000000000000, 0.196867135000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.833760665000000, 0.000000000000000, 0.196867135000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.333760665000000, 0.000000000000000, 0.696867135000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.833760665000000, 0.000000000000000, 0.696867135000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 33 coordinates: [ 0.449213585000000, 0.000000000000000, 0.083967595000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 34 coordinates: [ 0.949213585000000, 0.000000000000000, 0.083967595000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 35 coordinates: [ 0.449213585000000, 0.000000000000000, 0.583967595000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 36 coordinates: [ 0.949213585000000, 0.000000000000000, 0.583967595000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 37 coordinates: [ 0.300786415000000, 0.500000000000000, 0.416032405000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 38 coordinates: [ 0.800786415000000, 0.500000000000000, 0.416032405000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 39 coordinates: [ 0.300786415000000, 0.500000000000000, 0.916032405000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 40 coordinates: [ 0.800786415000000, 0.500000000000000, 0.916032405000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 41 coordinates: [ 0.166239335000000, 0.000000000000000, 0.303132865000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 42 coordinates: [ 0.666239335000000, 0.000000000000000, 0.303132865000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 43 coordinates: [ 0.166239335000000, 0.000000000000000, 0.803132865000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 44 coordinates: [ 0.666239335000000, 0.000000000000000, 0.803132865000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 45 coordinates: [ 0.083760665000000, 0.500000000000000, 0.196867135000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 46 coordinates: [ 0.583760665000000, 0.500000000000000, 0.196867135000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 47 coordinates: [ 0.083760665000000, 0.500000000000000, 0.696867135000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 48 coordinates: [ 0.583760665000000, 0.500000000000000, 0.696867135000000 ] mass: 127.600000 reduced_to: 29 - symbol: I # 49 coordinates: [ 0.375380965000000, 0.208164280000000, 0.375613895000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.875380965000000, 0.208164280000000, 0.375613895000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.375380965000000, 0.208164280000000, 0.875613895000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.875380965000000, 0.208164280000000, 0.875613895000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.124619035000000, 0.208164280000000, 0.124386105000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.624619035000000, 0.208164280000000, 0.124386105000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.124619035000000, 0.208164280000000, 0.624386105000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.624619035000000, 0.208164280000000, 0.624386105000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.374619035000000, 0.291835720000000, 0.124386105000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.874619035000000, 0.291835720000000, 0.124386105000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.374619035000000, 0.291835720000000, 0.624386105000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.874619035000000, 0.291835720000000, 0.624386105000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.125380965000000, 0.291835720000000, 0.375613895000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.625380965000000, 0.291835720000000, 0.375613895000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.125380965000000, 0.291835720000000, 0.875613895000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.625380965000000, 0.291835720000000, 0.875613895000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.125380965000000, 0.708164280000000, 0.375613895000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 66 coordinates: [ 0.625380965000000, 0.708164280000000, 0.375613895000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 67 coordinates: [ 0.125380965000000, 0.708164280000000, 0.875613895000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 68 coordinates: [ 0.625380965000000, 0.708164280000000, 0.875613895000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 69 coordinates: [ 0.374619035000000, 0.708164280000000, 0.124386105000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 70 coordinates: [ 0.874619035000000, 0.708164280000000, 0.124386105000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 71 coordinates: [ 0.374619035000000, 0.708164280000000, 0.624386105000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 72 coordinates: [ 0.874619035000000, 0.708164280000000, 0.624386105000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 73 coordinates: [ 0.124619035000000, 0.791835720000000, 0.124386105000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 74 coordinates: [ 0.624619035000000, 0.791835720000000, 0.124386105000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 75 coordinates: [ 0.124619035000000, 0.791835720000000, 0.624386105000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 76 coordinates: [ 0.624619035000000, 0.791835720000000, 0.624386105000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 77 coordinates: [ 0.375380965000000, 0.791835720000000, 0.375613895000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 78 coordinates: [ 0.875380965000000, 0.791835720000000, 0.375613895000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 79 coordinates: [ 0.375380965000000, 0.791835720000000, 0.875613895000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 80 coordinates: [ 0.875380965000000, 0.791835720000000, 0.875613895000000 ] mass: 126.904470 reduced_to: 61born_effective_charge:- # 1 (Th) - [ 3.789278670000000, -0.000000000000000, 0.726539410000000 ] - [ -0.000000000000000, 5.439603800000000, 0.000000000000000 ] - [ 0.586555960000000, -0.000000000000000, 2.347431490000000 ]- # 2 (Th) - [ 3.789278670000000, -0.000000000000000, 0.726539410000000 ] - [ -0.000000000000000, 5.439603800000000, 0.000000000000000 ] - [ 0.586555960000000, -0.000000000000000, 2.347431490000000 ]- # 3 (Te) - [ -0.565331640000000, 0.000000000000000, -0.747762770000000 ] - [ 0.000000000000000, -1.201876600000000, -0.000000000000000 ] - [ -0.295786040000000, 0.000000000000000, -0.036692350000000 ]- # 4 (Te) - [ -0.565331640000000, 0.000000000000000, -0.747762770000000 ] - [ 0.000000000000000, -1.201876600000000, -0.000000000000000 ] - [ -0.295786040000000, 0.000000000000000, -0.036692350000000 ]- # 5 (Te) - [ 0.009059860000000, 0.000000000000000, 0.061130490000000 ] - [ 0.000000000000000, -1.204054620000000, 0.000000000000000 ] - [ -0.505333280000000, -0.000000000000000, -0.879877030000000 ]- # 6 (Te) - [ 0.009059860000000, 0.000000000000000, 0.061130490000000 ] - [ 0.000000000000000, -1.204054620000000, 0.000000000000000 ] - [ -0.505333280000000, -0.000000000000000, -0.879877030000000 ]- # 7 (I) - [ -1.616503440000000, 1.066181800000000, -0.019953560000000 ] - [ 0.942459260000000, -1.516836290000000, 0.388664670000000 ] - [ 0.107281680000000, 0.132132220000000, -0.715431060000000 ]- # 8 (I) - [ -1.616503440000000, -1.066181800000000, -0.019953560000000 ] - [ -0.942459260000000, -1.516836290000000, -0.388664670000000 ] - [ 0.107281680000000, -0.132132220000000, -0.715431060000000 ]- # 9 (I) - [ -1.616503440000000, 1.066181800000000, -0.019953560000000 ] - [ 0.942459260000000, -1.516836290000000, 0.388664670000000 ] - [ 0.107281680000000, 0.132132220000000, -0.715431060000000 ]- # 10 (I) - [ -1.616503440000000, -1.066181800000000, -0.019953560000000 ] - [ -0.942459260000000, -1.516836290000000, -0.388664670000000 ] - [ 0.107281680000000, -0.132132220000000, -0.715431060000000 ]dielectric_constant: - [ 9.447534340000001, 0.000000000000000, -2.308791950000000 ] - [ 0.000000000000000, 7.013527770000000, 0.000000000000000 ] - [ -2.308799340000000, 0.000000000000000, 7.246626440000000 ]displacements:- atom: 1 displacement: [ 0.0099934783366235, 0.0000000000000000, 0.0003610965735605 ] forces: - [ -0.0923581900000000, -0.0059191500000000, -0.0056722900000000 ] - [ 0.0033385700000000, -0.0059794600000000, 0.0001919200000000 ] - [ -0.0009164000000000, -0.0059755400000000, -0.0007909100000000 ] - [ 0.0006467800000000, -0.0059779000000000, 0.0004025100000000 ] - [ 0.0074993500000000, 0.0135653800000000, 0.0027136200000000 ] - [ 0.0074726600000000, -0.0015556600000000, 0.0026769800000000 ] - [ 0.0003272900000000, 0.0059963900000000, 0.0000714700000000 ] - [ 0.0003252100000000, 0.0059589700000000, 0.0000725300000000 ] - [ 0.0004125600000000, -0.0052127800000000, 0.0000555500000000 ] - [ 0.0004128300000000, -0.0067361500000000, 0.0000515300000000 ] - [ 0.0000380400000000, -0.0057026500000000, 0.0000886500000000 ] - [ 0.0000396000000000, -0.0062488900000000, 0.0000891900000000 ] - [ -0.0093899200000000, 0.0060227100000000, -0.0017656800000000 ] - [ 0.0009620200000000, 0.0059763800000000, 0.0002810500000000 ] - [ -0.0002438500000000, 0.0059723100000000, -0.0000388500000000 ] - [ 0.0003753600000000, 0.0059773500000000, 0.0002161000000000 ] - [ -0.0027771000000000, -0.0009854600000000, -0.0215882000000000 ] - [ -0.0031874400000000, 0.0007054000000000, -0.0217785100000000 ] - [ -0.0030676600000000, -0.0000777600000000, -0.0217524800000000 ] - [ -0.0028518900000000, 0.0000752500000000, -0.0217994700000000 ] - [ 0.0037074100000000, -0.0004998500000000, 0.0216203500000000 ] - [ 0.0031860100000000, -0.0001969200000000, 0.0213205600000000 ] - [ 0.0030968500000000, -0.0002699000000000, 0.0223167200000000 ] - [ 0.0029352100000000, 0.0000011300000000, 0.0217362000000000 ] - [ 0.0122868000000000, -0.0008322700000000, -0.0010622900000000 ] - [ 0.0118309100000000, 0.0007653100000000, -0.0003474000000000 ] - [ 0.0124964700000000, -0.0000414900000000, -0.0005834400000000 ] - [ 0.0123601900000000, 0.0000481700000000, -0.0006801700000000 ] - [ -0.0130622200000000, -0.0004975800000000, 0.0004114200000000 ] - [ 0.0103286200000000, 0.0114900300000000, 0.0063743000000000 ] - [ -0.0124726100000000, 0.0000027900000000, 0.0005196500000000 ] - [ -0.0125109900000000, -0.0001032600000000, 0.0003215600000000 ] - [ -0.0027872800000000, 0.0001983300000000, -0.0219854200000000 ] - [ -0.0022467000000000, 0.0005235800000000, -0.0216786900000000 ] - [ -0.0030392300000000, -0.0000010700000000, -0.0215699800000000 ] - [ -0.0028497100000000, 0.0002671200000000, -0.0209974600000000 ] - [ 0.0027849200000000, -0.0007162800000000, 0.0215187600000000 ] - [ 0.0031960200000000, 0.0009805000000000, 0.0217203100000000 ] - [ 0.0031237900000000, -0.0000754600000000, 0.0215051500000000 ] - [ 0.0029099600000000, 0.0000764100000000, 0.0215502100000000 ] - [ 0.0357981200000000, -0.0119989600000000, 0.0052690800000000 ] - [ 0.0119252600000000, 0.0004913900000000, -0.0008889500000000 ] - [ 0.0124850900000000, 0.0001038900000000, -0.0009775500000000 ] - [ 0.0125171100000000, -0.0000029100000000, -0.0007778100000000 ] - [ -0.0131589500000000, -0.0007755300000000, 0.0009535800000000 ] - [ -0.0127033900000000, 0.0008321500000000, 0.0002381200000000 ] - [ -0.0126253600000000, -0.0000485400000000, 0.0006171800000000 ] - [ -0.0124897000000000, 0.0000407800000000, 0.0007143800000000 ] - [ -0.0036500900000000, -0.0152236200000000, -0.0011476700000000 ] - [ 0.0126343800000000, -0.0176767000000000, -0.0132774900000000 ] - [ -0.0024994500000000, -0.0157622400000000, -0.0011050600000000 ] - [ -0.0022022800000000, -0.0161107200000000, -0.0010420200000000 ] - [ 0.0178455400000000, -0.0138826300000000, -0.0115841500000000 ] - [ 0.0010551600000000, -0.0165262000000000, 0.0009714600000000 ] - [ 0.0025079600000000, -0.0156404400000000, 0.0010735700000000 ] - [ 0.0022117200000000, -0.0159884000000000, 0.0010119400000000 ] - [ 0.0010025600000000, 0.0165242400000000, 0.0009655100000000 ] - [ 0.0074784800000000, 0.0083618600000000, 0.0087132600000000 ] - [ 0.0022451900000000, 0.0160879600000000, 0.0008963600000000 ] - [ 0.0024028800000000, 0.0156331700000000, 0.0013820900000000 ] - [ 0.0028240200000000, 0.0235668400000000, 0.0067354100000000 ] - [ -0.0037061100000000, 0.0152241400000000, -0.0011536200000000 ] - [ -0.0023093700000000, 0.0161166700000000, -0.0007340600000000 ] - [ -0.0024650500000000, 0.0156624400000000, -0.0012209800000000 ] - [ -0.0019239400000000, -0.0161674000000000, -0.0009011300000000 ] - [ -0.0026933900000000, -0.0155818400000000, -0.0010907400000000 ] - [ -0.0022385600000000, -0.0159909500000000, -0.0010320300000000 ] - [ -0.0024506900000000, -0.0157573500000000, -0.0011200300000000 ] - [ 0.0020165400000000, -0.0161697400000000, 0.0010261300000000 ] - [ 0.0027854900000000, -0.0155871400000000, 0.0012200800000000 ] - [ 0.0022599800000000, -0.0159935600000000, 0.0009971900000000 ] - [ 0.0024723000000000, -0.0157597600000000, 0.0010849900000000 ] - [ 0.0027954300000000, 0.0159643800000000, 0.0013439300000000 ] - [ 0.0020340200000000, 0.0162624900000000, 0.0010619600000000 ] - [ 0.0024978900000000, 0.0157372800000000, 0.0010476400000000 ] - [ 0.0022515300000000, 0.0159726800000000, 0.0010068400000000 ] - [ -0.0026760100000000, 0.0154877100000000, -0.0010577400000000 ] - [ -0.0019154100000000, 0.0157850100000000, -0.0007732700000000 ] - [ -0.0024591100000000, 0.0157777500000000, -0.0011102700000000 ] - [ -0.0022120200000000, 0.0160137900000000, -0.0010712400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1126844300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0089173900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0083532800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0080418700000000, 0.0000000000000000 ] - [ 0.0076819100000000, 0.0091162100000000, -0.0030877900000000 ] - [ -0.0076819100000000, 0.0091162100000000, 0.0030877900000000 ] - [ 0.0000061700000000, 0.0054150400000000, 0.0003405300000000 ] - [ -0.0000061700000000, 0.0054150400000000, -0.0003405300000000 ] - [ -0.0007463300000000, -0.0024886900000000, -0.0002239900000000 ] - [ 0.0007463300000000, -0.0024886900000000, 0.0002239900000000 ] - [ -0.0002708600000000, -0.0044345800000000, -0.0000489000000000 ] - [ 0.0002708600000000, -0.0044345800000000, 0.0000489000000000 ] - [ 0.0000000000000000, 0.0264494600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0070890800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0073407500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0072201600000000, 0.0000000000000000 ] - [ -0.0030515500000000, -0.0009135500000000, -0.0213164600000000 ] - [ -0.0030272800000000, -0.0005831900000000, -0.0220035500000000 ] - [ -0.0031063700000000, -0.0000617800000000, -0.0217601700000000 ] - [ -0.0031184700000000, -0.0001483000000000, -0.0214721900000000 ] - [ 0.0046555900000000, 0.0117617600000000, 0.0083980200000000 ] - [ 0.0022461800000000, 0.0002645100000000, 0.0217628100000000 ] - [ 0.0013714300000000, 0.0000848600000000, 0.0229422300000000 ] - [ 0.0029096500000000, 0.0000676900000000, 0.0217694500000000 ] - [ 0.0120106900000000, -0.0007895500000000, -0.0006813300000000 ] - [ 0.0131315300000000, -0.0000956600000000, -0.0003345700000000 ] - [ 0.0124497700000000, -0.0000792300000000, -0.0005433700000000 ] - [ 0.0124934700000000, -0.0001229500000000, -0.0005894600000000 ] - [ -0.0139948400000000, 0.0001091400000000, 0.0016175300000000 ] - [ 0.0026130100000000, 0.0127797200000000, 0.0043040800000000 ] - [ -0.0127490200000000, 0.0000648400000000, 0.0006801300000000 ] - [ -0.0129944500000000, 0.0001163100000000, 0.0014410600000000 ] - [ -0.0022461800000000, 0.0002645100000000, -0.0217628100000000 ] - [ -0.0046555900000000, 0.0117617600000000, -0.0083980200000000 ] - [ -0.0029096500000000, 0.0000676900000000, -0.0217694500000000 ] - [ -0.0013714300000000, 0.0000848600000000, -0.0229422300000000 ] - [ 0.0030272800000000, -0.0005831900000000, 0.0220035500000000 ] - [ 0.0030515500000000, -0.0009135500000000, 0.0213164600000000 ] - [ 0.0031184700000000, -0.0001483000000000, 0.0214721900000000 ] - [ 0.0031063700000000, -0.0000617800000000, 0.0217601700000000 ] - [ -0.0026130100000000, 0.0127797200000000, -0.0043040800000000 ] - [ 0.0139948400000000, 0.0001091400000000, -0.0016175300000000 ] - [ 0.0129944500000000, 0.0001163100000000, -0.0014410600000000 ] - [ 0.0127490200000000, 0.0000648400000000, -0.0006801300000000 ] - [ -0.0131315300000000, -0.0000956600000000, 0.0003345700000000 ] - [ -0.0120106900000000, -0.0007895500000000, 0.0006813300000000 ] - [ -0.0124934700000000, -0.0001229500000000, 0.0005894600000000 ] - [ -0.0124497700000000, -0.0000792300000000, 0.0005433700000000 ] - [ -0.0034340000000000, -0.0148393700000000, -0.0012261500000000 ] - [ -0.0080108000000000, -0.0097808700000000, 0.0028479700000000 ] - [ -0.0025124200000000, -0.0156274100000000, -0.0011568600000000 ] - [ -0.0026453200000000, -0.0156688200000000, -0.0010133800000000 ] - [ 0.0080108000000000, -0.0097808700000000, -0.0028479700000000 ] - [ 0.0034340000000000, -0.0148393700000000, 0.0012261500000000 ] - [ 0.0026453200000000, -0.0156688200000000, 0.0010133800000000 ] - [ 0.0025124200000000, -0.0156274100000000, 0.0011568600000000 ] - [ 0.0013801400000000, 0.0164535100000000, 0.0010293100000000 ] - [ -0.0023793000000000, 0.0278398600000000, -0.0132421600000000 ] - [ 0.0022311900000000, 0.0162483900000000, 0.0008261700000000 ] - [ 0.0021559000000000, 0.0162235000000000, 0.0009204100000000 ] - [ 0.0023793000000000, 0.0278398600000000, 0.0132421600000000 ] - [ -0.0013801400000000, 0.0164535100000000, -0.0010293100000000 ] - [ -0.0021559000000000, 0.0162235000000000, -0.0009204100000000 ] - [ -0.0022311900000000, 0.0162483900000000, -0.0008261700000000 ] - [ -0.0013709000000000, -0.0177445600000000, -0.0006322700000000 ] - [ -0.0022253300000000, -0.0162542400000000, -0.0010591800000000 ] - [ -0.0020954700000000, -0.0162127900000000, -0.0010139800000000 ] - [ -0.0022134400000000, -0.0161168500000000, -0.0010247500000000 ] - [ 0.0022253300000000, -0.0162542400000000, 0.0010591800000000 ] - [ 0.0013709000000000, -0.0177445600000000, 0.0006322700000000 ] - [ 0.0022134400000000, -0.0161168500000000, 0.0010247500000000 ] - [ 0.0020954700000000, -0.0162127900000000, 0.0010139800000000 ] - [ 0.0037841600000000, 0.0138583900000000, 0.0011046500000000 ] - [ 0.0024881600000000, 0.0153973900000000, 0.0014125000000000 ] - [ 0.0025715200000000, 0.0154768600000000, 0.0013208800000000 ] - [ 0.0024991300000000, 0.0156331400000000, 0.0011770000000000 ] - [ -0.0024881600000000, 0.0153973900000000, -0.0014125000000000 ] - [ -0.0037841600000000, 0.0138583900000000, -0.0011046500000000 ] - [ -0.0024991300000000, 0.0156331400000000, -0.0011770000000000 ] - [ -0.0025715200000000, 0.0154768600000000, -0.0013208800000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.1013827500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0030126400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0035775900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0038977000000000, 0.0000000000000000 ] - [ -0.0076680900000000, 0.0028064400000000, 0.0030602500000000 ] - [ 0.0076680900000000, 0.0028064400000000, -0.0030602500000000 ] - [ -0.0000062800000000, 0.0065233900000000, -0.0003392800000000 ] - [ 0.0000062800000000, 0.0065233900000000, 0.0003392800000000 ] - [ 0.0007601700000000, -0.0094504900000000, 0.0002310600000000 ] - [ -0.0007601700000000, -0.0094504900000000, -0.0002310600000000 ] - [ 0.0002703800000000, -0.0074992900000000, 0.0000491600000000 ] - [ -0.0002703800000000, -0.0074992900000000, -0.0000491600000000 ] - [ 0.0000000000000000, -0.0148080100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0048442900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0045835400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0047176700000000, 0.0000000000000000 ] - [ -0.0029234200000000, 0.0009139500000000, -0.0219596800000000 ] - [ -0.0029438000000000, 0.0005856300000000, -0.0212702100000000 ] - [ -0.0028693300000000, 0.0000609600000000, -0.0215171400000000 ] - [ -0.0028559700000000, 0.0001486400000000, -0.0218039400000000 ] - [ 0.0012933000000000, -0.0120068800000000, 0.0352990400000000 ] - [ 0.0037258700000000, -0.0002632300000000, 0.0215234600000000 ] - [ 0.0045857300000000, -0.0000913300000000, 0.0203425700000000 ] - [ 0.0030615400000000, -0.0000669400000000, 0.0215142400000000 ] - [ 0.0129490700000000, 0.0007931700000000, -0.0006262200000000 ] - [ 0.0118342600000000, 0.0001005200000000, -0.0009706600000000 ] - [ 0.0125080300000000, 0.0000796700000000, -0.0007647900000000 ] - [ 0.0124635800000000, 0.0001228200000000, -0.0007186700000000 ] - [ -0.0109756000000000, -0.0001136500000000, -0.0002961200000000 ] - [ -0.0280103900000000, -0.0130434900000000, -0.0031346600000000 ] - [ -0.0122169400000000, -0.0000640100000000, 0.0006292800000000 ] - [ -0.0119744400000000, -0.0001135400000000, -0.0001320000000000 ] - [ -0.0037258700000000, -0.0002632300000000, -0.0215234600000000 ] - [ -0.0012933000000000, -0.0120068800000000, -0.0352990400000000 ] - [ -0.0030615400000000, -0.0000669400000000, -0.0215142400000000 ] - [ -0.0045857300000000, -0.0000913300000000, -0.0203425700000000 ] - [ 0.0029438000000000, 0.0005856300000000, 0.0212702100000000 ] - [ 0.0029234200000000, 0.0009139500000000, 0.0219596800000000 ] - [ 0.0028559700000000, 0.0001486400000000, 0.0218039400000000 ] - [ 0.0028693300000000, 0.0000609600000000, 0.0215171400000000 ] - [ 0.0280103900000000, -0.0130434900000000, 0.0031346600000000 ] - [ 0.0109756000000000, -0.0001136500000000, 0.0002961200000000 ] - [ 0.0119744400000000, -0.0001135400000000, 0.0001320000000000 ] - [ 0.0122169400000000, -0.0000640100000000, -0.0006292800000000 ] - [ -0.0118342600000000, 0.0001005200000000, 0.0009706600000000 ] - [ -0.0129490700000000, 0.0007931700000000, 0.0006262200000000 ] - [ -0.0124635800000000, 0.0001228200000000, 0.0007186700000000 ] - [ -0.0125080300000000, 0.0000796700000000, 0.0007647900000000 ] - [ -0.0012806700000000, -0.0169018800000000, -0.0009153500000000 ] - [ 0.0032368600000000, -0.0219438700000000, -0.0049672500000000 ] - [ -0.0021939300000000, -0.0161127800000000, -0.0009876500000000 ] - [ -0.0020624900000000, -0.0160722000000000, -0.0011247300000000 ] - [ -0.0032368600000000, -0.0219438700000000, 0.0049672500000000 ] - [ 0.0012806700000000, -0.0169018800000000, 0.0009153500000000 ] - [ 0.0020624900000000, -0.0160722000000000, 0.0011247300000000 ] - [ 0.0021939300000000, -0.0161127800000000, 0.0009876500000000 ] - [ 0.0033281300000000, 0.0152884800000000, 0.0011196400000000 ] - [ 0.0068079300000000, 0.0042168800000000, 0.0149778200000000 ] - [ 0.0024734300000000, 0.0154941900000000, 0.0013174800000000 ] - [ 0.0025495400000000, 0.0155170800000000, 0.0012269500000000 ] - [ -0.0068079300000000, 0.0042168800000000, -0.0149778200000000 ] - [ -0.0033281300000000, 0.0152884800000000, -0.0011196400000000 ] - [ -0.0025495400000000, 0.0155170800000000, -0.0012269500000000 ] - [ -0.0024734300000000, 0.0154941900000000, -0.0013174800000000 ] - [ -0.0033384600000000, -0.0139813000000000, -0.0015135100000000 ] - [ -0.0024776100000000, -0.0154893200000000, -0.0010851900000000 ] - [ -0.0026093500000000, -0.0155298100000000, -0.0011292000000000 ] - [ -0.0024913200000000, -0.0156251000000000, -0.0011197400000000 ] - [ 0.0024776100000000, -0.0154893200000000, 0.0010851900000000 ] - [ 0.0033384600000000, -0.0139813000000000, 0.0015135100000000 ] - [ 0.0024913200000000, -0.0156251000000000, 0.0011197400000000 ] - [ 0.0026093500000000, -0.0155298100000000, 0.0011292000000000 ] - [ 0.0009156300000000, 0.0178894100000000, 0.0010407200000000 ] - [ 0.0022176100000000, 0.0163403100000000, 0.0007333100000000 ] - [ 0.0021349400000000, 0.0162639100000000, 0.0008248200000000 ] - [ 0.0022075300000000, 0.0161074700000000, 0.0009672800000000 ] - [ -0.0022176100000000, 0.0163403100000000, -0.0007333100000000 ] - [ -0.0009156300000000, 0.0178894100000000, -0.0010407200000000 ] - [ -0.0022075300000000, 0.0161074700000000, -0.0009672800000000 ] - [ -0.0021349400000000, 0.0162639100000000, -0.0008248200000000 ]- atom: 1 displacement: [ -0.0029849023289075, 0.0000000000000000, 0.0095441268897099 ] forces: - [ 0.0253908100000000, -0.0059437000000000, -0.0890486000000000 ] - [ -0.0007778100000000, -0.0059742900000000, -0.0010228300000000 ] - [ -0.0005392800000000, -0.0059805300000000, 0.0015891400000000 ] - [ 0.0001801900000000, -0.0059765200000000, 0.0003090400000000 ] - [ 0.0006746500000000, 0.0007657700000000, -0.0091935800000000 ] - [ 0.0006653100000000, 0.0112184100000000, -0.0092341100000000 ] - [ -0.0000516800000000, 0.0062991600000000, 0.0007212600000000 ] - [ -0.0000558100000000, 0.0056535500000000, 0.0007213800000000 ] - [ -0.0000518800000000, -0.0059811000000000, -0.0005128100000000 ] - [ -0.0000529000000000, -0.0059642400000000, -0.0005197700000000 ] - [ 0.0000667200000000, -0.0060082200000000, 0.0001552200000000 ] - [ 0.0000680300000000, -0.0059396400000000, 0.0001555600000000 ] - [ 0.0014106300000000, 0.0060211500000000, -0.0080793800000000 ] - [ -0.0000191600000000, 0.0059729600000000, 0.0000066600000000 ] - [ 0.0000245700000000, 0.0059765500000000, 0.0003189000000000 ] - [ 0.0000915900000000, 0.0059767800000000, 0.0000971300000000 ] - [ -0.0034400200000000, 0.0002745800000000, -0.0210099600000000 ] - [ -0.0029389200000000, -0.0003189700000000, -0.0208067700000000 ] - [ -0.0028668700000000, 0.0000685600000000, -0.0217749200000000 ] - [ -0.0030422600000000, 0.0000552400000000, -0.0217510200000000 ] - [ 0.0005334400000000, -0.0108919100000000, 0.0438184400000000 ] - [ 0.0027154800000000, 0.0001048400000000, 0.0215134100000000 ] - [ 0.0027861000000000, 0.0003271200000000, 0.0212760300000000 ] - [ 0.0028438200000000, -0.0000108200000000, 0.0217059600000000 ] - [ 0.0125916000000000, 0.0002505000000000, -0.0003432800000000 ] - [ 0.0125101600000000, -0.0004958800000000, -0.0008756700000000 ] - [ 0.0124646800000000, -0.0000096300000000, -0.0006797300000000 ] - [ 0.0124169700000000, 0.0000382100000000, -0.0005705800000000 ] - [ -0.0117896000000000, 0.0003815500000000, 0.0008457700000000 ] - [ -0.0126724500000000, 0.0004603100000000, 0.0013332500000000 ] - [ -0.0124051000000000, -0.0000112600000000, 0.0006295700000000 ] - [ -0.0128448200000000, 0.0001925000000000, 0.0007383600000000 ] - [ -0.0032588200000000, -0.0001047000000000, -0.0218053800000000 ] - [ -0.0054364100000000, 0.0104042900000000, -0.0000124900000000 ] - [ -0.0031328800000000, 0.0000108600000000, -0.0216085900000000 ] - [ -0.0031847000000000, -0.0003356900000000, -0.0220371100000000 ] - [ 0.0030384600000000, 0.0003138600000000, 0.0224954300000000 ] - [ 0.0025349100000000, -0.0002797400000000, 0.0223043800000000 ] - [ 0.0029359400000000, -0.0000559800000000, 0.0215598600000000 ] - [ 0.0031120000000000, -0.0000704600000000, 0.0215345900000000 ] - [ 0.0123146600000000, -0.0004341500000000, 0.0000165100000000 ] - [ 0.0132200300000000, -0.0003834700000000, -0.0004697900000000 ] - [ 0.0121506200000000, -0.0001907700000000, -0.0005585100000000 ] - [ 0.0125899100000000, 0.0000111500000000, -0.0006646100000000 ] - [ -0.0124865700000000, 0.0004840400000000, 0.0004237100000000 ] - [ -0.0124009300000000, -0.0002566900000000, 0.0009539000000000 ] - [ -0.0125743500000000, -0.0000382200000000, 0.0007230600000000 ] - [ -0.0125269800000000, 0.0000087500000000, 0.0006140400000000 ] - [ -0.0024683000000000, -0.0157994800000000, -0.0004668100000000 ] - [ -0.0160051500000000, -0.0150484200000000, 0.0177032600000000 ] - [ -0.0023806200000000, -0.0158289300000000, -0.0011236500000000 ] - [ -0.0022356500000000, -0.0157027800000000, -0.0013820800000000 ] - [ -0.0107165100000000, -0.0165117700000000, 0.0194038300000000 ] - [ 0.0022489200000000, -0.0159510400000000, 0.0016424900000000 ] - [ 0.0024778800000000, -0.0160510400000000, 0.0007252000000000 ] - [ 0.0023336300000000, -0.0159239600000000, 0.0009810900000000 ] - [ 0.0031213700000000, 0.0158743900000000, 0.0016753900000000 ] - [ 0.0043657600000000, 0.0070384200000000, 0.0140461600000000 ] - [ 0.0023249600000000, 0.0159407500000000, 0.0009228200000000 ] - [ 0.0024264800000000, 0.0160360000000000, 0.0007756600000000 ] - [ -0.0001956100000000, 0.0249146400000000, 0.0120308200000000 ] - [ -0.0015911300000000, 0.0158795300000000, -0.0004330300000000 ] - [ -0.0022882500000000, 0.0157179800000000, -0.0013269800000000 ] - [ -0.0023875400000000, 0.0158131200000000, -0.0011818500000000 ] - [ -0.0023748400000000, -0.0160139400000000, -0.0006577100000000 ] - [ -0.0022552000000000, -0.0159399800000000, -0.0010137100000000 ] - [ -0.0023415300000000, -0.0158727500000000, -0.0011131500000000 ] - [ -0.0023951100000000, -0.0158596300000000, -0.0010653800000000 ] - [ 0.0024581800000000, -0.0158145000000000, 0.0010908200000000 ] - [ 0.0023387100000000, -0.0157442800000000, 0.0014494800000000 ] - [ 0.0023181600000000, -0.0158943800000000, 0.0010392900000000 ] - [ 0.0023712700000000, -0.0158818300000000, 0.0009913100000000 ] - [ 0.0024017500000000, 0.0157250800000000, 0.0016426800000000 ] - [ 0.0023179800000000, 0.0157304200000000, 0.0011942700000000 ] - [ 0.0024126800000000, 0.0157890000000000, 0.0009966800000000 ] - [ 0.0023269600000000, 0.0159134200000000, 0.0010306700000000 ] - [ -0.0023930500000000, 0.0160209700000000, -0.0009135500000000 ] - [ -0.0023102400000000, 0.0160273000000000, -0.0004611900000000 ] - [ -0.0023865800000000, 0.0158396100000000, -0.0010742700000000 ] - [ -0.0023004300000000, 0.0159639500000000, -0.0011096100000000 ]- atom: 17 displacement: [ 0.0099934783366235, 0.0000000000000000, 0.0003610965735605 ] forces: - [ 0.0002248600000000, -0.0060342700000000, -0.0003764600000000 ] - [ -0.0002034400000000, -0.0060396100000000, 0.0000184000000000 ] - [ -0.0000880800000000, -0.0061080500000000, 0.0000969400000000 ] - [ 0.0001335200000000, -0.0061102400000000, -0.0000181200000000 ] - [ 0.0007614800000000, 0.0072093600000000, -0.0015335900000000 ] - [ 0.0001975300000000, 0.0052542200000000, -0.0002245200000000 ] - [ 0.0001567700000000, 0.0044061000000000, -0.0001810400000000 ] - [ -0.0000436800000000, 0.0059159500000000, -0.0001644200000000 ] - [ 0.0007614800000000, -0.0072093600000000, -0.0015335900000000 ] - [ 0.0001975300000000, -0.0052542200000000, -0.0002245200000000 ] - [ 0.0001567700000000, -0.0044061000000000, -0.0001810400000000 ] - [ -0.0000436800000000, -0.0059159500000000, -0.0001644200000000 ] - [ 0.0002248600000000, 0.0060342700000000, -0.0003764600000000 ] - [ -0.0002034400000000, 0.0060396100000000, 0.0000184000000000 ] - [ -0.0000880800000000, 0.0061080500000000, 0.0000969400000000 ] - [ 0.0001335200000000, 0.0061102400000000, -0.0000181200000000 ] - [ -0.0593618000000000, 0.0000000000000000, 0.0062882800000000 ] - [ -0.0033965900000000, 0.0000000000000000, -0.0212119000000000 ] - [ -0.0035953200000000, 0.0000000000000000, -0.0214584900000000 ] - [ -0.0026127000000000, 0.0000000000000000, -0.0220003400000000 ] - [ 0.0030186600000000, 0.0000000000000000, 0.0217374500000000 ] - [ 0.0031619200000000, 0.0000000000000000, 0.0217569100000000 ] - [ 0.0029939800000000, 0.0000000000000000, 0.0216037500000000 ] - [ 0.0029665800000000, 0.0000000000000000, 0.0216756300000000 ] - [ 0.0130226800000000, 0.0000000000000000, 0.0046006500000000 ] - [ 0.0154966500000000, 0.0000000000000000, -0.0027191500000000 ] - [ 0.0153383400000000, 0.0000000000000000, -0.0029733200000000 ] - [ 0.0116259400000000, 0.0000000000000000, -0.0002090000000000 ] - [ -0.0124733200000000, 0.0000000000000000, 0.0006304800000000 ] - [ -0.0125476200000000, 0.0000000000000000, 0.0006340900000000 ] - [ -0.0125058000000000, 0.0000000000000000, 0.0006647500000000 ] - [ -0.0124679000000000, 0.0000000000000000, 0.0006681700000000 ] - [ -0.0029920700000000, 0.0000000000000000, -0.0216928600000000 ] - [ -0.0029975300000000, 0.0000000000000000, -0.0215376100000000 ] - [ -0.0029622300000000, 0.0000000000000000, -0.0216576400000000 ] - [ -0.0029606400000000, 0.0000000000000000, -0.0216964400000000 ] - [ 0.0051904900000000, 0.0000000000000000, 0.0215927000000000 ] - [ 0.0024973700000000, 0.0000000000000000, 0.0229483200000000 ] - [ 0.0011881800000000, 0.0000000000000000, 0.0247105400000000 ] - [ 0.0036632100000000, 0.0000000000000000, 0.0212634600000000 ] - [ 0.0123887100000000, 0.0000000000000000, -0.0006910500000000 ] - [ 0.0125093000000000, 0.0000000000000000, -0.0005821500000000 ] - [ 0.0124809400000000, 0.0000000000000000, -0.0006579100000000 ] - [ 0.0124633600000000, 0.0000000000000000, -0.0006645600000000 ] - [ 0.0312480200000000, 0.0000000000000000, -0.0304081500000000 ] - [ -0.0122675500000000, 0.0000000000000000, 0.0003912300000000 ] - [ -0.0116581300000000, 0.0000000000000000, 0.0005817100000000 ] - [ -0.0130549400000000, 0.0000000000000000, 0.0004397200000000 ] - [ -0.0019875300000000, -0.0162434200000000, -0.0006534900000000 ] - [ -0.0023967100000000, -0.0158144800000000, -0.0010541900000000 ] - [ -0.0024667600000000, -0.0157379600000000, -0.0010978100000000 ] - [ -0.0023358000000000, -0.0158595700000000, -0.0010825500000000 ] - [ 0.0022671500000000, -0.0164146800000000, 0.0010381900000000 ] - [ 0.0024287800000000, -0.0157606000000000, 0.0011117400000000 ] - [ 0.0025206800000000, -0.0157186800000000, 0.0010861500000000 ] - [ 0.0023346100000000, -0.0158782700000000, 0.0010861200000000 ] - [ 0.0044239900000000, 0.0133380600000000, 0.0017645900000000 ] - [ 0.0022476200000000, 0.0159214700000000, 0.0012132200000000 ] - [ 0.0022260100000000, 0.0159815800000000, 0.0011144800000000 ] - [ 0.0023807800000000, 0.0158709200000000, 0.0010525300000000 ] - [ -0.0025899400000000, 0.0160416000000000, -0.0009838600000000 ] - [ -0.0022636400000000, 0.0160669800000000, -0.0010553700000000 ] - [ -0.0022461600000000, 0.0159529600000000, -0.0011219800000000 ] - [ -0.0023821300000000, 0.0158479800000000, -0.0010486200000000 ] - [ -0.0025899400000000, -0.0160416000000000, -0.0009838600000000 ] - [ -0.0022636400000000, -0.0160669800000000, -0.0010553700000000 ] - [ -0.0022461600000000, -0.0159529600000000, -0.0011219800000000 ] - [ -0.0023821300000000, -0.0158479800000000, -0.0010486200000000 ] - [ 0.0044239900000000, -0.0133380600000000, 0.0017645900000000 ] - [ 0.0022476200000000, -0.0159214700000000, 0.0012132200000000 ] - [ 0.0022260100000000, -0.0159815800000000, 0.0011144800000000 ] - [ 0.0023807800000000, -0.0158709200000000, 0.0010525300000000 ] - [ 0.0022671500000000, 0.0164146800000000, 0.0010381900000000 ] - [ 0.0024287800000000, 0.0157606000000000, 0.0011117400000000 ] - [ 0.0025206800000000, 0.0157186800000000, 0.0010861500000000 ] - [ 0.0023346100000000, 0.0158782700000000, 0.0010861200000000 ] - [ -0.0019875300000000, 0.0162434200000000, -0.0006534900000000 ] - [ -0.0023967100000000, 0.0158144800000000, -0.0010541900000000 ] - [ -0.0024667600000000, 0.0157379600000000, -0.0010978100000000 ] - [ -0.0023358000000000, 0.0158595700000000, -0.0010825500000000 ]- atom: 17 displacement: [ -0.0099934783366235, 0.0000000000000000, -0.0003610965735605 ] forces: - [ -0.0002274500000000, -0.0059312400000000, 0.0003807700000000 ] - [ 0.0002110000000000, -0.0059325600000000, -0.0000207200000000 ] - [ 0.0000848000000000, -0.0058636600000000, -0.0000979000000000 ] - [ -0.0001293200000000, -0.0058613300000000, 0.0000191800000000 ] - [ -0.0008050600000000, 0.0048234800000000, 0.0014538300000000 ] - [ -0.0001932300000000, 0.0067268200000000, 0.0002329300000000 ] - [ -0.0001497600000000, 0.0075264600000000, 0.0001690100000000 ] - [ 0.0000427800000000, 0.0060608900000000, 0.0001617100000000 ] - [ -0.0008050600000000, -0.0048234800000000, 0.0014538300000000 ] - [ -0.0001932300000000, -0.0067268200000000, 0.0002329300000000 ] - [ -0.0001497600000000, -0.0075264600000000, 0.0001690100000000 ] - [ 0.0000427800000000, -0.0060608900000000, 0.0001617100000000 ] - [ -0.0002274500000000, 0.0059312400000000, 0.0003807700000000 ] - [ 0.0002110000000000, 0.0059325600000000, -0.0000207200000000 ] - [ 0.0000848000000000, 0.0058636600000000, -0.0000979000000000 ] - [ -0.0001293200000000, 0.0058613300000000, 0.0000191800000000 ] - [ 0.0546449400000000, 0.0000000000000000, -0.0507680500000000 ] - [ -0.0025791600000000, 0.0000000000000000, -0.0220896600000000 ] - [ -0.0023860200000000, 0.0000000000000000, -0.0218365700000000 ] - [ -0.0033710300000000, 0.0000000000000000, -0.0212974100000000 ] - [ 0.0029576500000000, 0.0000000000000000, 0.0215597100000000 ] - [ 0.0028148000000000, 0.0000000000000000, 0.0215438900000000 ] - [ 0.0029820900000000, 0.0000000000000000, 0.0216951600000000 ] - [ 0.0030094100000000, 0.0000000000000000, 0.0216227500000000 ] - [ 0.0119698600000000, 0.0000000000000000, -0.0058681600000000 ] - [ 0.0095031400000000, 0.0000000000000000, 0.0014294200000000 ] - [ 0.0096538100000000, 0.0000000000000000, 0.0016451500000000 ] - [ 0.0133538000000000, 0.0000000000000000, -0.0010852600000000 ] - [ -0.0125086100000000, 0.0000000000000000, 0.0006670500000000 ] - [ -0.0124320400000000, 0.0000000000000000, 0.0006645800000000 ] - [ -0.0124749000000000, 0.0000000000000000, 0.0006339600000000 ] - [ -0.0125114600000000, 0.0000000000000000, 0.0006304700000000 ] - [ -0.0029843600000000, 0.0000000000000000, -0.0216054700000000 ] - [ -0.0029789600000000, 0.0000000000000000, -0.0217611000000000 ] - [ -0.0030141600000000, 0.0000000000000000, -0.0216411200000000 ] - [ -0.0030153400000000, 0.0000000000000000, -0.0216020500000000 ] - [ 0.0007901600000000, 0.0000000000000000, 0.0216969500000000 ] - [ 0.0034676100000000, 0.0000000000000000, 0.0203435500000000 ] - [ 0.0048414300000000, 0.0000000000000000, 0.0186102200000000 ] - [ 0.0023119000000000, 0.0000000000000000, 0.0220377100000000 ] - [ 0.0125916100000000, 0.0000000000000000, -0.0006067100000000 ] - [ 0.0124702700000000, 0.0000000000000000, -0.0007156300000000 ] - [ 0.0124994300000000, 0.0000000000000000, -0.0006411600000000 ] - [ 0.0125154100000000, 0.0000000000000000, -0.0006343100000000 ] - [ -0.0575601100000000, 0.0000000000000000, 0.0330312400000000 ] - [ -0.0127143100000000, 0.0000000000000000, 0.0009035000000000 ] - [ -0.0133150600000000, 0.0000000000000000, 0.0007214300000000 ] - [ -0.0119224800000000, 0.0000000000000000, 0.0008485700000000 ] - [ -0.0027318300000000, -0.0154957300000000, -0.0014751200000000 ] - [ -0.0023126900000000, -0.0159365500000000, -0.0010664300000000 ] - [ -0.0022461900000000, -0.0160085400000000, -0.0010237300000000 ] - [ -0.0023735300000000, -0.0158903600000000, -0.0010376300000000 ] - [ 0.0024434400000000, -0.0153278700000000, 0.0010837100000000 ] - [ 0.0022798400000000, -0.0159902100000000, 0.0010075800000000 ] - [ 0.0021921700000000, -0.0160275800000000, 0.0010361500000000 ] - [ 0.0023744400000000, -0.0158720800000000, 0.0010343400000000 ] - [ 0.0003190200000000, 0.0183612000000000, 0.0003668300000000 ] - [ 0.0024645000000000, 0.0158275400000000, 0.0009072600000000 ] - [ 0.0024811700000000, 0.0157684800000000, 0.0010071300000000 ] - [ 0.0023311100000000, 0.0158772300000000, 0.0010685700000000 ] - [ -0.0021157500000000, 0.0156995100000000, -0.0011380600000000 ] - [ -0.0024510900000000, 0.0156803900000000, -0.0010660300000000 ] - [ -0.0024628100000000, 0.0157990000000000, -0.0009979700000000 ] - [ -0.0023302100000000, 0.0158996000000000, -0.0010717300000000 ] - [ -0.0021157500000000, -0.0156995100000000, -0.0011380600000000 ] - [ -0.0024510900000000, -0.0156803900000000, -0.0010660300000000 ] - [ -0.0024628100000000, -0.0157990000000000, -0.0009979700000000 ] - [ -0.0023302100000000, -0.0158996000000000, -0.0010717300000000 ] - [ 0.0003190200000000, -0.0183612000000000, 0.0003668300000000 ] - [ 0.0024645000000000, -0.0158275400000000, 0.0009072600000000 ] - [ 0.0024811700000000, -0.0157684800000000, 0.0010071300000000 ] - [ 0.0023311100000000, -0.0158772300000000, 0.0010685700000000 ] - [ 0.0024434400000000, 0.0153278700000000, 0.0010837100000000 ] - [ 0.0022798400000000, 0.0159902100000000, 0.0010075800000000 ] - [ 0.0021921700000000, 0.0160275800000000, 0.0010361500000000 ] - [ 0.0023744400000000, 0.0158720800000000, 0.0010343400000000 ] - [ -0.0027318300000000, 0.0154957300000000, -0.0014751200000000 ] - [ -0.0023126900000000, 0.0159365500000000, -0.0010664300000000 ] - [ -0.0022461900000000, 0.0160085400000000, -0.0010237300000000 ] - [ -0.0023735300000000, 0.0158903600000000, -0.0010376300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009781000000000, -0.0068972200000000, -0.0000199400000000 ] - [ 0.0007191600000000, -0.0065724200000000, -0.0000974000000000 ] - [ -0.0000802000000000, -0.0060447800000000, 0.0000463700000000 ] - [ 0.0000722800000000, -0.0061281900000000, 0.0000807600000000 ] - [ -0.0001053200000000, 0.0177641800000000, -0.0109741100000000 ] - [ -0.0001980800000000, 0.0062453800000000, 0.0000459200000000 ] - [ -0.0002737600000000, 0.0060764900000000, 0.0002546100000000 ] - [ 0.0000024500000000, 0.0060510800000000, -0.0000100900000000 ] - [ 0.0001108400000000, 0.0060041700000000, 0.0114052800000000 ] - [ 0.0002005200000000, -0.0057190900000000, -0.0000476000000000 ] - [ 0.0002820000000000, -0.0059016600000000, -0.0002653600000000 ] - [ -0.0000005000000000, -0.0059160500000000, 0.0000116700000000 ] - [ 0.0009873800000000, 0.0050695600000000, 0.0000143800000000 ] - [ -0.0007121400000000, 0.0054043200000000, 0.0001180800000000 ] - [ 0.0000776900000000, 0.0059193000000000, -0.0000490600000000 ] - [ -0.0000724600000000, 0.0058315600000000, -0.0000823700000000 ] - [ -0.0031287300000000, -0.0288073400000000, -0.0219907000000000 ] - [ -0.0029848500000000, -0.0000959100000000, -0.0216474600000000 ] - [ -0.0029827400000000, -0.0001925500000000, -0.0216459500000000 ] - [ -0.0029905100000000, -0.0000372300000000, -0.0216393700000000 ] - [ 0.0029878100000000, 0.0002828400000000, 0.0216464300000000 ] - [ 0.0029867700000000, 0.0002936300000000, 0.0216427700000000 ] - [ 0.0029882600000000, 0.0000491800000000, 0.0216452000000000 ] - [ 0.0029887600000000, 0.0000033800000000, 0.0216449300000000 ] - [ 0.0124887800000000, -0.0010596700000000, -0.0006475000000000 ] - [ 0.0124882500000000, 0.0005300200000000, -0.0006522800000000 ] - [ 0.0124697900000000, 0.0004840100000000, -0.0006567900000000 ] - [ 0.0124875300000000, 0.0000606600000000, -0.0006540600000000 ] - [ -0.0124861000000000, 0.0000410000000000, 0.0006512800000000 ] - [ -0.0124866300000000, 0.0002589200000000, 0.0006504000000000 ] - [ -0.0124851500000000, -0.0000030100000000, 0.0006503100000000 ] - [ -0.0124855700000000, 0.0000202800000000, 0.0006507000000000 ] - [ -0.0029876000000000, 0.0001610200000000, -0.0216460300000000 ] - [ -0.0029879400000000, 0.0001608100000000, -0.0216438000000000 ] - [ -0.0029891400000000, 0.0000644000000000, -0.0216447800000000 ] - [ -0.0029883300000000, 0.0000648200000000, -0.0216453300000000 ] - [ 0.0029875500000000, -0.0017337800000000, 0.0216498100000000 ] - [ 0.0029875200000000, -0.0002679100000000, 0.0216446300000000 ] - [ 0.0030080500000000, -0.0006380200000000, 0.0216624600000000 ] - [ 0.0029851700000000, -0.0000168600000000, 0.0216470100000000 ] - [ 0.0124839200000000, 0.0001325100000000, -0.0006508900000000 ] - [ 0.0124854400000000, 0.0002222900000000, -0.0006522700000000 ] - [ 0.0124855400000000, 0.0000078700000000, -0.0006505400000000 ] - [ 0.0124853100000000, 0.0000405700000000, -0.0006504000000000 ] - [ -0.0123782600000000, -0.0038885200000000, 0.0005576200000000 ] - [ -0.0124900800000000, -0.0000005000000000, 0.0006550700000000 ] - [ -0.0124908600000000, -0.0000737500000000, 0.0006538300000000 ] - [ -0.0124784100000000, 0.0000227200000000, 0.0006467400000000 ] - [ -0.0038348900000000, -0.0142975800000000, -0.0018820900000000 ] - [ -0.0021822000000000, -0.0158935400000000, -0.0010367600000000 ] - [ -0.0023540400000000, -0.0158639700000000, -0.0010879300000000 ] - [ -0.0023486000000000, -0.0158844900000000, -0.0010548900000000 ] - [ 0.0034422800000000, -0.0142376800000000, 0.0009317000000000 ] - [ 0.0022764800000000, -0.0159024900000000, 0.0010522000000000 ] - [ 0.0024083700000000, -0.0158386200000000, 0.0010200800000000 ] - [ 0.0023536300000000, -0.0158673700000000, 0.0010581000000000 ] - [ -0.0001057500000000, 0.0179032400000000, 0.0007074400000000 ] - [ 0.0025420400000000, 0.0158588400000000, 0.0010510900000000 ] - [ 0.0022779800000000, 0.0160210300000000, 0.0010255800000000 ] - [ 0.0023589700000000, 0.0158599700000000, 0.0010597100000000 ] - [ -0.0010805500000000, 0.0166680600000000, -0.0017321800000000 ] - [ -0.0024112700000000, 0.0157783400000000, -0.0010834800000000 ] - [ -0.0023651800000000, 0.0161447900000000, -0.0008724400000000 ] - [ -0.0023599900000000, 0.0158800700000000, -0.0010731700000000 ] - [ -0.0036290000000000, -0.0150794400000000, -0.0004049000000000 ] - [ -0.0022975900000000, -0.0159630900000000, -0.0010539700000000 ] - [ -0.0023448000000000, -0.0155913600000000, -0.0012675500000000 ] - [ -0.0023472400000000, -0.0158641400000000, -0.0010628100000000 ] - [ 0.0048300100000000, -0.0138454900000000, 0.0014145900000000 ] - [ 0.0021634200000000, -0.0158883600000000, 0.0010839200000000 ] - [ 0.0024293400000000, -0.0157188300000000, 0.0011100000000000 ] - [ 0.0023489100000000, -0.0158837000000000, 0.0010758600000000 ] - [ 0.0012463000000000, 0.0175539000000000, 0.0012137400000000 ] - [ 0.0024271000000000, 0.0158438300000000, 0.0010823000000000 ] - [ 0.0022985500000000, 0.0159067100000000, 0.0011156400000000 ] - [ 0.0023542200000000, 0.0158774500000000, 0.0010768800000000 ] - [ -0.0008628200000000, 0.0174590000000000, -0.0002549900000000 ] - [ -0.0025266500000000, 0.0158501100000000, -0.0010978300000000 ] - [ -0.0023537700000000, 0.0158816000000000, -0.0010457700000000 ] - [ -0.0023585500000000, 0.0158606700000000, -0.0010802700000000 ]- atom: 17 displacement: [ -0.0029849023289075, 0.0000000000000000, 0.0095441268897099 ] forces: - [ -0.0000287400000000, -0.0056683500000000, 0.0007838500000000 ] - [ -0.0000918600000000, -0.0063328300000000, 0.0008003300000000 ] - [ -0.0000650300000000, -0.0060769200000000, -0.0001791800000000 ] - [ -0.0001751600000000, -0.0058003000000000, -0.0001328600000000 ] - [ -0.0010693300000000, -0.0075847600000000, 0.0225824600000000 ] - [ -0.0003690600000000, 0.0063334200000000, -0.0001723900000000 ] - [ 0.0005914800000000, 0.0077024800000000, -0.0001317900000000 ] - [ 0.0000899800000000, 0.0061387000000000, 0.0001215000000000 ] - [ -0.0010693300000000, 0.0075847600000000, 0.0225824600000000 ] - [ -0.0003690600000000, -0.0063334200000000, -0.0001723900000000 ] - [ 0.0005914800000000, -0.0077024800000000, -0.0001317900000000 ] - [ 0.0000899800000000, -0.0061387000000000, 0.0001215000000000 ] - [ -0.0000287400000000, 0.0056683500000000, 0.0007838500000000 ] - [ -0.0000918600000000, 0.0063328300000000, 0.0008003300000000 ] - [ -0.0000650300000000, 0.0060769200000000, -0.0001791800000000 ] - [ -0.0001751600000000, 0.0058003000000000, -0.0001328600000000 ] - [ 0.0448800200000000, 0.0000000000000000, -0.1003954300000000 ] - [ -0.0024411500000000, 0.0000000000000000, -0.0219189900000000 ] - [ -0.0026259400000000, 0.0000000000000000, -0.0217517000000000 ] - [ -0.0034383400000000, 0.0000000000000000, -0.0216480000000000 ] - [ 0.0030709200000000, 0.0000000000000000, 0.0215522400000000 ] - [ 0.0030478500000000, 0.0000000000000000, 0.0214519900000000 ] - [ 0.0029454800000000, 0.0000000000000000, 0.0216565700000000 ] - [ 0.0030223000000000, 0.0000000000000000, 0.0216568100000000 ] - [ 0.0160692700000000, 0.0000000000000000, 0.0015502400000000 ] - [ 0.0088131900000000, 0.0000000000000000, 0.0011324900000000 ] - [ 0.0085924500000000, 0.0000000000000000, 0.0013761400000000 ] - [ 0.0129856100000000, 0.0000000000000000, -0.0013791000000000 ] - [ -0.0124533900000000, 0.0000000000000000, 0.0007584100000000 ] - [ -0.0124977400000000, 0.0000000000000000, 0.0006032200000000 ] - [ -0.0124235300000000, 0.0000000000000000, 0.0006068000000000 ] - [ -0.0124714700000000, 0.0000000000000000, 0.0006622200000000 ] - [ -0.0028796200000000, 0.0000000000000000, -0.0217127800000000 ] - [ -0.0030274300000000, 0.0000000000000000, -0.0217591600000000 ] - [ -0.0030456500000000, 0.0000000000000000, -0.0215991200000000 ] - [ -0.0030088000000000, 0.0000000000000000, -0.0215878400000000 ] - [ 0.0023059600000000, 0.0000000000000000, 0.0209440700000000 ] - [ 0.0043930300000000, 0.0000000000000000, 0.0210984600000000 ] - [ 0.0064493600000000, 0.0000000000000000, 0.0211975700000000 ] - [ 0.0024029900000000, 0.0000000000000000, 0.0221842600000000 ] - [ 0.0125767300000000, 0.0000000000000000, -0.0006501800000000 ] - [ 0.0123972900000000, 0.0000000000000000, -0.0007191000000000 ] - [ 0.0124993900000000, 0.0000000000000000, -0.0006849800000000 ] - [ 0.0125238300000000, 0.0000000000000000, -0.0006202000000000 ] - [ -0.0558755300000000, 0.0000000000000000, 0.0318987800000000 ] - [ -0.0132530000000000, 0.0000000000000000, 0.0012594500000000 ] - [ -0.0132724300000000, 0.0000000000000000, 0.0006628300000000 ] - [ -0.0118895600000000, 0.0000000000000000, 0.0002382100000000 ] - [ -0.0014626000000000, -0.0166432800000000, -0.0008128900000000 ] - [ -0.0024100300000000, -0.0158762500000000, -0.0011251700000000 ] - [ -0.0022851800000000, -0.0160052200000000, -0.0009831800000000 ] - [ -0.0023354500000000, -0.0159072300000000, -0.0010382500000000 ] - [ 0.0024983600000000, -0.0158205700000000, 0.0003245000000000 ] - [ 0.0022687300000000, -0.0159206900000000, 0.0010117200000000 ] - [ 0.0021648700000000, -0.0160094700000000, 0.0010999900000000 ] - [ 0.0023886700000000, -0.0158485700000000, 0.0010678600000000 ] - [ 0.0014237800000000, 0.0176455200000000, -0.0005738600000000 ] - [ 0.0023458300000000, 0.0159096700000000, 0.0008592200000000 ] - [ 0.0024608100000000, 0.0156962600000000, 0.0010463700000000 ] - [ 0.0023841500000000, 0.0158349300000000, 0.0010981200000000 ] - [ -0.0032280400000000, 0.0151793100000000, -0.0009491100000000 ] - [ -0.0023183100000000, 0.0158194500000000, -0.0011727800000000 ] - [ -0.0026560700000000, 0.0160952100000000, -0.0004875400000000 ] - [ -0.0023078400000000, 0.0159282400000000, -0.0010690100000000 ] - [ -0.0032280400000000, -0.0151793100000000, -0.0009491100000000 ] - [ -0.0023183100000000, -0.0158194500000000, -0.0011727800000000 ] - [ -0.0026560700000000, -0.0160952100000000, -0.0004875400000000 ] - [ -0.0023078400000000, -0.0159282400000000, -0.0010690100000000 ] - [ 0.0014237800000000, -0.0176455200000000, -0.0005738600000000 ] - [ 0.0023458300000000, -0.0159096700000000, 0.0008592200000000 ] - [ 0.0024608100000000, -0.0156962600000000, 0.0010463700000000 ] - [ 0.0023841500000000, -0.0158349300000000, 0.0010981200000000 ] - [ 0.0024983600000000, 0.0158205700000000, 0.0003245000000000 ] - [ 0.0022687300000000, 0.0159206900000000, 0.0010117200000000 ] - [ 0.0021648700000000, 0.0160094700000000, 0.0010999900000000 ] - [ 0.0023886700000000, 0.0158485700000000, 0.0010678600000000 ] - [ -0.0014626000000000, 0.0166432800000000, -0.0008128900000000 ] - [ -0.0024100300000000, 0.0158762500000000, -0.0011251700000000 ] - [ -0.0022851800000000, 0.0160052200000000, -0.0009831800000000 ] - [ -0.0023354500000000, 0.0159072300000000, -0.0010382500000000 ]- atom: 17 displacement: [ 0.0029849023289075, 0.0000000000000000, -0.0095441268897099 ] forces: - [ 0.0000269800000000, -0.0062901800000000, -0.0007776000000000 ] - [ 0.0000938000000000, -0.0056287300000000, -0.0007984700000000 ] - [ 0.0000674600000000, -0.0058854300000000, 0.0001794500000000 ] - [ 0.0001780400000000, -0.0061665200000000, 0.0001351700000000 ] - [ 0.0010367400000000, 0.0190652100000000, -0.0220972100000000 ] - [ 0.0003722200000000, 0.0056338500000000, 0.0001808500000000 ] - [ -0.0006040900000000, 0.0042334600000000, 0.0001302800000000 ] - [ -0.0000907200000000, 0.0058202700000000, -0.0001226200000000 ] - [ 0.0010367400000000, -0.0190652100000000, -0.0220972100000000 ] - [ 0.0003722200000000, -0.0056338500000000, 0.0001808500000000 ] - [ -0.0006040900000000, -0.0042334600000000, 0.0001302800000000 ] - [ -0.0000907200000000, -0.0058202700000000, -0.0001226200000000 ] - [ 0.0000269800000000, 0.0062901800000000, -0.0007776000000000 ] - [ 0.0000938000000000, 0.0056287300000000, -0.0007984700000000 ] - [ 0.0000674600000000, 0.0058854300000000, 0.0001794500000000 ] - [ 0.0001780400000000, 0.0061665200000000, 0.0001351700000000 ] - [ -0.0492850700000000, 0.0000000000000000, 0.0553720300000000 ] - [ -0.0035375600000000, 0.0000000000000000, -0.0213804400000000 ] - [ -0.0033498800000000, 0.0000000000000000, -0.0215414600000000 ] - [ -0.0025344200000000, 0.0000000000000000, -0.0216499000000000 ] - [ 0.0029067000000000, 0.0000000000000000, 0.0217448400000000 ] - [ 0.0029279700000000, 0.0000000000000000, 0.0218451200000000 ] - [ 0.0030312900000000, 0.0000000000000000, 0.0216413000000000 ] - [ 0.0029536900000000, 0.0000000000000000, 0.0216401500000000 ] - [ 0.0089421600000000, 0.0000000000000000, -0.0028568800000000 ] - [ 0.0161647300000000, 0.0000000000000000, -0.0024099100000000 ] - [ 0.0164797200000000, 0.0000000000000000, -0.0027129500000000 ] - [ 0.0119905100000000, 0.0000000000000000, 0.0000843700000000 ] - [ -0.0125252700000000, 0.0000000000000000, 0.0005403500000000 ] - [ -0.0124808200000000, 0.0000000000000000, 0.0006957200000000 ] - [ -0.0125556800000000, 0.0000000000000000, 0.0006930000000000 ] - [ -0.0125081900000000, 0.0000000000000000, 0.0006362000000000 ] - [ -0.0030975700000000, 0.0000000000000000, -0.0215847000000000 ] - [ -0.0029487600000000, 0.0000000000000000, -0.0215391700000000 ] - [ -0.0029300800000000, 0.0000000000000000, -0.0216985700000000 ] - [ -0.0029674000000000, 0.0000000000000000, -0.0217100500000000 ] - [ 0.0036648300000000, 0.0000000000000000, 0.0223202100000000 ] - [ 0.0015706900000000, 0.0000000000000000, 0.0221823600000000 ] - [ -0.0005028800000000, 0.0000000000000000, 0.0220233100000000 ] - [ 0.0035787000000000, 0.0000000000000000, 0.0211118700000000 ] - [ 0.0124027700000000, 0.0000000000000000, -0.0006498000000000 ] - [ 0.0125813200000000, 0.0000000000000000, -0.0005802700000000 ] - [ 0.0124790400000000, 0.0000000000000000, -0.0006141400000000 ] - [ 0.0124543100000000, 0.0000000000000000, -0.0006798900000000 ] - [ 0.0293093400000000, 0.0000000000000000, -0.0297010900000000 ] - [ -0.0117259600000000, 0.0000000000000000, 0.0000390400000000 ] - [ -0.0116984000000000, 0.0000000000000000, 0.0006362900000000 ] - [ -0.0131014100000000, 0.0000000000000000, 0.0010717600000000 ] - [ -0.0032418300000000, -0.0151077100000000, -0.0013050400000000 ] - [ -0.0022995600000000, -0.0158734000000000, -0.0009975800000000 ] - [ -0.0024255200000000, -0.0157414800000000, -0.0011409500000000 ] - [ -0.0023752700000000, -0.0158403100000000, -0.0010846000000000 ] - [ 0.0022169100000000, -0.0159192900000000, 0.0017945800000000 ] - [ 0.0024404400000000, -0.0158286300000000, 0.0011097200000000 ] - [ 0.0025474500000000, -0.0157362500000000, 0.0010237100000000 ] - [ 0.0023208000000000, -0.0158997400000000, 0.0010548500000000 ] - [ 0.0032794600000000, 0.0141090000000000, 0.0026936900000000 ] - [ 0.0023647500000000, 0.0158385900000000, 0.0012625700000000 ] - [ 0.0022484000000000, 0.0160557700000000, 0.0010766800000000 ] - [ 0.0023246100000000, 0.0159143700000000, 0.0010240700000000 ] - [ -0.0014831600000000, 0.0165594100000000, -0.0011741200000000 ] - [ -0.0023919800000000, 0.0159263200000000, -0.0009505300000000 ] - [ -0.0020475600000000, 0.0156486000000000, -0.0016473500000000 ] - [ -0.0024025700000000, 0.0158196200000000, -0.0010539300000000 ] - [ -0.0014831600000000, -0.0165594100000000, -0.0011741200000000 ] - [ -0.0023919800000000, -0.0159263200000000, -0.0009505300000000 ] - [ -0.0020475600000000, -0.0156486000000000, -0.0016473500000000 ] - [ -0.0024025700000000, -0.0158196200000000, -0.0010539300000000 ] - [ 0.0032794600000000, -0.0141090000000000, 0.0026936900000000 ] - [ 0.0023647500000000, -0.0158385900000000, 0.0012625700000000 ] - [ 0.0022484000000000, -0.0160557700000000, 0.0010766800000000 ] - [ 0.0023246100000000, -0.0159143700000000, 0.0010240700000000 ] - [ 0.0022169100000000, 0.0159192900000000, 0.0017945800000000 ] - [ 0.0024404400000000, 0.0158286300000000, 0.0011097200000000 ] - [ 0.0025474500000000, 0.0157362500000000, 0.0010237100000000 ] - [ 0.0023208000000000, 0.0158997400000000, 0.0010548500000000 ] - [ -0.0032418300000000, 0.0151077100000000, -0.0013050400000000 ] - [ -0.0022995600000000, 0.0158734000000000, -0.0009975800000000 ] - [ -0.0024255200000000, 0.0157414800000000, -0.0011409500000000 ] - [ -0.0023752700000000, 0.0158403100000000, -0.0010846000000000 ]- atom: 25 displacement: [ 0.0099934783366235, 0.0000000000000000, 0.0003610965735605 ] forces: - [ -0.0002220900000000, -0.0064289400000000, 0.0000423100000000 ] - [ -0.0006442700000000, -0.0052978600000000, -0.0001975400000000 ] - [ 0.0000077900000000, -0.0059829200000000, -0.0000313800000000 ] - [ -0.0001302800000000, -0.0059414700000000, -0.0001186900000000 ] - [ 0.0227894800000000, 0.0211385500000000, 0.0069601200000000 ] - [ -0.0005996100000000, 0.0044707500000000, 0.0005748800000000 ] - [ -0.0000147800000000, 0.0054773000000000, -0.0003656900000000 ] - [ 0.0000146000000000, 0.0056892400000000, 0.0001005300000000 ] - [ 0.0227894800000000, -0.0211385500000000, 0.0069601200000000 ] - [ -0.0005996100000000, -0.0044707500000000, 0.0005748800000000 ] - [ -0.0000147800000000, -0.0054773000000000, -0.0003656900000000 ] - [ 0.0000146000000000, -0.0056892400000000, 0.0001005300000000 ] - [ -0.0002220900000000, 0.0064289400000000, 0.0000423100000000 ] - [ -0.0006442700000000, 0.0052978600000000, -0.0001975400000000 ] - [ 0.0000077900000000, 0.0059829200000000, -0.0000313800000000 ] - [ -0.0001302800000000, 0.0059414700000000, -0.0001186900000000 ] - [ -0.0024042800000000, 0.0000000000000000, -0.0176642500000000 ] - [ 0.0000704600000000, 0.0000000000000000, -0.0245203200000000 ] - [ -0.0001241000000000, 0.0000000000000000, -0.0248037900000000 ] - [ -0.0038453000000000, 0.0000000000000000, -0.0214223000000000 ] - [ 0.0029285500000000, 0.0000000000000000, 0.0216202000000000 ] - [ 0.0030013600000000, 0.0000000000000000, 0.0216955300000000 ] - [ 0.0030070000000000, 0.0000000000000000, 0.0216751000000000 ] - [ 0.0029681200000000, 0.0000000000000000, 0.0217110600000000 ] - [ -0.0791455600000000, 0.0000000000000000, 0.0162509000000000 ] - [ 0.0124941600000000, 0.0000000000000000, -0.0003682500000000 ] - [ 0.0119994100000000, 0.0000000000000000, -0.0001503500000000 ] - [ 0.0127271700000000, 0.0000000000000000, -0.0010673900000000 ] - [ -0.0122757200000000, 0.0000000000000000, 0.0005031400000000 ] - [ -0.0124669400000000, 0.0000000000000000, 0.0007050100000000 ] - [ -0.0124505700000000, 0.0000000000000000, 0.0006515700000000 ] - [ -0.0124981800000000, 0.0000000000000000, 0.0006456200000000 ] - [ -0.0030907600000000, 0.0000000000000000, -0.0215913900000000 ] - [ -0.0029603100000000, 0.0000000000000000, -0.0217406500000000 ] - [ -0.0029961000000000, 0.0000000000000000, -0.0216424600000000 ] - [ -0.0030138800000000, 0.0000000000000000, -0.0216197200000000 ] - [ 0.0466145700000000, 0.0000000000000000, -0.0073236600000000 ] - [ 0.0032272300000000, 0.0000000000000000, 0.0209435700000000 ] - [ 0.0038327200000000, 0.0000000000000000, 0.0210898800000000 ] - [ 0.0023889500000000, 0.0000000000000000, 0.0220881300000000 ] - [ 0.0125425400000000, 0.0000000000000000, -0.0007154700000000 ] - [ 0.0125385100000000, 0.0000000000000000, -0.0006012500000000 ] - [ 0.0125082100000000, 0.0000000000000000, -0.0006419700000000 ] - [ 0.0125091000000000, 0.0000000000000000, -0.0006550600000000 ] - [ -0.0133827900000000, 0.0000000000000000, -0.0003447700000000 ] - [ -0.0146322600000000, 0.0000000000000000, 0.0036412100000000 ] - [ -0.0135977700000000, 0.0000000000000000, 0.0018486400000000 ] - [ -0.0117235500000000, 0.0000000000000000, 0.0002102600000000 ] - [ -0.0027136300000000, -0.0160652700000000, -0.0014380800000000 ] - [ -0.0022317500000000, -0.0158245400000000, -0.0012023500000000 ] - [ -0.0023825200000000, -0.0158214200000000, -0.0010678000000000 ] - [ -0.0023572100000000, -0.0158932200000000, -0.0010478800000000 ] - [ 0.0027417400000000, -0.0151049100000000, 0.0018702500000000 ] - [ 0.0025904600000000, -0.0156842700000000, 0.0010426800000000 ] - [ 0.0023290400000000, -0.0158999100000000, 0.0010541500000000 ] - [ 0.0023974100000000, -0.0158160700000000, 0.0010968800000000 ] - [ 0.0019295400000000, 0.0138969000000000, -0.0001244100000000 ] - [ 0.0023359800000000, 0.0159636100000000, 0.0010241400000000 ] - [ 0.0022840700000000, 0.0159279300000000, 0.0011062100000000 ] - [ 0.0023457800000000, 0.0158440800000000, 0.0010537400000000 ] - [ -0.0018360400000000, 0.0163365000000000, -0.0012164400000000 ] - [ -0.0013028200000000, 0.0154061500000000, -0.0012870100000000 ] - [ -0.0023921100000000, 0.0157825200000000, -0.0010099400000000 ] - [ -0.0023137500000000, 0.0159145100000000, -0.0010220500000000 ] - [ -0.0018360400000000, -0.0163365000000000, -0.0012164400000000 ] - [ -0.0013028200000000, -0.0154061500000000, -0.0012870100000000 ] - [ -0.0023921100000000, -0.0157825200000000, -0.0010099400000000 ] - [ -0.0023137500000000, -0.0159145100000000, -0.0010220500000000 ] - [ 0.0019295400000000, -0.0138969000000000, -0.0001244100000000 ] - [ 0.0023359800000000, -0.0159636100000000, 0.0010241400000000 ] - [ 0.0022840700000000, -0.0159279300000000, 0.0011062100000000 ] - [ 0.0023457800000000, -0.0158440800000000, 0.0010537400000000 ] - [ 0.0027417400000000, 0.0151049100000000, 0.0018702500000000 ] - [ 0.0025904600000000, 0.0156842700000000, 0.0010426800000000 ] - [ 0.0023290400000000, 0.0158999100000000, 0.0010541500000000 ] - [ 0.0023974100000000, 0.0158160700000000, 0.0010968800000000 ] - [ -0.0027136300000000, 0.0160652700000000, -0.0014380800000000 ] - [ -0.0022317500000000, 0.0158245400000000, -0.0012023500000000 ] - [ -0.0023825200000000, 0.0158214200000000, -0.0010678000000000 ] - [ -0.0023572100000000, 0.0158932200000000, -0.0010478800000000 ]- atom: 25 displacement: [ -0.0099934783366235, 0.0000000000000000, -0.0003610965735605 ] forces: - [ 0.0002258600000000, -0.0054961800000000, -0.0000378700000000 ] - [ 0.0006475600000000, -0.0066231500000000, 0.0001997000000000 ] - [ -0.0000060200000000, -0.0059405000000000, 0.0000325700000000 ] - [ 0.0001282000000000, -0.0059827300000000, 0.0001206500000000 ] - [ -0.0232477200000000, -0.0097263400000000, -0.0071159900000000 ] - [ 0.0005970500000000, 0.0074266500000000, -0.0005635100000000 ] - [ 0.0000081300000000, 0.0064477800000000, 0.0003606900000000 ] - [ -0.0000140000000000, 0.0062254400000000, -0.0000996800000000 ] - [ -0.0232477200000000, 0.0097263400000000, -0.0071159900000000 ] - [ 0.0005970500000000, -0.0074266500000000, -0.0005635100000000 ] - [ 0.0000081300000000, -0.0064477800000000, 0.0003606900000000 ] - [ -0.0000140000000000, -0.0062254400000000, -0.0000996800000000 ] - [ 0.0002258600000000, 0.0054961800000000, -0.0000378700000000 ] - [ 0.0006475600000000, 0.0066231500000000, 0.0001997000000000 ] - [ -0.0000060200000000, 0.0059405000000000, 0.0000325700000000 ] - [ 0.0001282000000000, 0.0059827300000000, 0.0001206500000000 ] - [ -0.0035526900000000, 0.0000000000000000, -0.0256246600000000 ] - [ -0.0059843800000000, 0.0000000000000000, -0.0188230700000000 ] - [ -0.0058759000000000, 0.0000000000000000, -0.0184716900000000 ] - [ -0.0021389700000000, 0.0000000000000000, -0.0218482400000000 ] - [ 0.0030497600000000, 0.0000000000000000, 0.0216534100000000 ] - [ 0.0029770300000000, 0.0000000000000000, 0.0215775400000000 ] - [ 0.0029704000000000, 0.0000000000000000, 0.0215982900000000 ] - [ 0.0030091600000000, 0.0000000000000000, 0.0215624500000000 ] - [ 0.1062939600000000, 0.0000000000000000, -0.0184218700000000 ] - [ 0.0124549100000000, 0.0000000000000000, -0.0009372100000000 ] - [ 0.0129518100000000, 0.0000000000000000, -0.0011522800000000 ] - [ 0.0122278100000000, 0.0000000000000000, -0.0002419200000000 ] - [ -0.0126799100000000, 0.0000000000000000, 0.0008040900000000 ] - [ -0.0124876800000000, 0.0000000000000000, 0.0006015600000000 ] - [ -0.0125026400000000, 0.0000000000000000, 0.0006549500000000 ] - [ -0.0124557300000000, 0.0000000000000000, 0.0006604000000000 ] - [ -0.0028865900000000, 0.0000000000000000, -0.0216837700000000 ] - [ -0.0030171400000000, 0.0000000000000000, -0.0215340700000000 ] - [ -0.0029819300000000, 0.0000000000000000, -0.0216310700000000 ] - [ -0.0029643900000000, 0.0000000000000000, -0.0216539100000000 ] - [ -0.0420301400000000, 0.0000000000000000, 0.0517907500000000 ] - [ 0.0027545100000000, 0.0000000000000000, 0.0223212200000000 ] - [ 0.0021468200000000, 0.0000000000000000, 0.0221823500000000 ] - [ 0.0035744900000000, 0.0000000000000000, 0.0211935500000000 ] - [ 0.0124098500000000, 0.0000000000000000, -0.0005901100000000 ] - [ 0.0124139700000000, 0.0000000000000000, -0.0007054500000000 ] - [ 0.0124444200000000, 0.0000000000000000, -0.0006640800000000 ] - [ 0.0124442800000000, 0.0000000000000000, -0.0006510000000000 ] - [ -0.0115381300000000, 0.0000000000000000, 0.0016699500000000 ] - [ -0.0102963400000000, 0.0000000000000000, -0.0022866400000000 ] - [ -0.0113449000000000, 0.0000000000000000, -0.0005257200000000 ] - [ -0.0132245100000000, 0.0000000000000000, 0.0010905100000000 ] - [ -0.0019913500000000, -0.0156638100000000, -0.0007114600000000 ] - [ -0.0024751100000000, -0.0159121500000000, -0.0009487500000000 ] - [ -0.0023220800000000, -0.0159182300000000, -0.0010812700000000 ] - [ -0.0023498600000000, -0.0158444900000000, -0.0011014000000000 ] - [ 0.0019588600000000, -0.0166367600000000, 0.0002711800000000 ] - [ 0.0021176200000000, -0.0160534700000000, 0.0011061200000000 ] - [ 0.0023761200000000, -0.0158396900000000, 0.0010948000000000 ] - [ 0.0023088800000000, -0.0159220000000000, 0.0010520000000000 ] - [ 0.0027703700000000, 0.0178404400000000, 0.0022755900000000 ] - [ 0.0023673800000000, 0.0157809900000000, 0.0011217300000000 ] - [ 0.0024210600000000, 0.0158118400000000, 0.0010427700000000 ] - [ 0.0023569900000000, 0.0158967100000000, 0.0010951600000000 ] - [ -0.0028714800000000, 0.0153959900000000, -0.0009394100000000 ] - [ -0.0033835600000000, 0.0163219200000000, -0.0008654400000000 ] - [ -0.0023131800000000, 0.0159549300000000, -0.0011379500000000 ] - [ -0.0023903200000000, 0.0158256300000000, -0.0011273500000000 ] - [ -0.0028714800000000, -0.0153959900000000, -0.0009394100000000 ] - [ -0.0033835600000000, -0.0163219200000000, -0.0008654400000000 ] - [ -0.0023131800000000, -0.0159549300000000, -0.0011379500000000 ] - [ -0.0023903200000000, -0.0158256300000000, -0.0011273500000000 ] - [ 0.0027703700000000, -0.0178404400000000, 0.0022755900000000 ] - [ 0.0023673800000000, -0.0157809900000000, 0.0011217300000000 ] - [ 0.0024210600000000, -0.0158118400000000, 0.0010427700000000 ] - [ 0.0023569900000000, -0.0158967100000000, 0.0010951600000000 ] - [ 0.0019588600000000, 0.0166367600000000, 0.0002711800000000 ] - [ 0.0021176200000000, 0.0160534700000000, 0.0011061200000000 ] - [ 0.0023761200000000, 0.0158396900000000, 0.0010948000000000 ] - [ 0.0023088800000000, 0.0159220000000000, 0.0010520000000000 ] - [ -0.0019913500000000, 0.0156638100000000, -0.0007114600000000 ] - [ -0.0024751100000000, 0.0159121500000000, -0.0009487500000000 ] - [ -0.0023220800000000, 0.0159182300000000, -0.0010812700000000 ] - [ -0.0023498600000000, 0.0158444900000000, -0.0011014000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008331700000000, -0.0067708700000000, 0.0000042900000000 ] - [ 0.0007832500000000, -0.0060961600000000, -0.0002580100000000 ] - [ -0.0000406700000000, -0.0060609700000000, -0.0000224300000000 ] - [ 0.0000477800000000, -0.0061040800000000, 0.0000547900000000 ] - [ 0.0113840700000000, 0.0187859200000000, 0.0040126000000000 ] - [ -0.0004951200000000, 0.0061036300000000, 0.0002388700000000 ] - [ -0.0001088500000000, 0.0060980700000000, 0.0001670100000000 ] - [ 0.0000038400000000, 0.0060501500000000, -0.0000117700000000 ] - [ -0.0118228000000000, 0.0070366600000000, -0.0041821300000000 ] - [ 0.0005111400000000, -0.0058809400000000, -0.0002468600000000 ] - [ 0.0001110100000000, -0.0058692100000000, -0.0001657000000000 ] - [ -0.0000030400000000, -0.0059213200000000, 0.0000099600000000 ] - [ 0.0008332700000000, 0.0051891300000000, -0.0000071700000000 ] - [ -0.0007780000000000, 0.0058998700000000, 0.0002805500000000 ] - [ 0.0000393200000000, 0.0059005500000000, 0.0000224800000000 ] - [ -0.0000447500000000, 0.0058594600000000, -0.0000545900000000 ] - [ -0.0029903700000000, -0.0010595900000000, -0.0216504800000000 ] - [ -0.0029834000000000, 0.0005298700000000, -0.0216289500000000 ] - [ -0.0029871600000000, 0.0004841800000000, -0.0216470900000000 ] - [ -0.0029836800000000, 0.0000607300000000, -0.0216476200000000 ] - [ 0.0029885900000000, 0.0002589500000000, 0.0216461200000000 ] - [ 0.0029867500000000, 0.0000408100000000, 0.0216440100000000 ] - [ 0.0029880800000000, 0.0000199900000000, 0.0216463300000000 ] - [ 0.0029883300000000, -0.0000032900000000, 0.0216466200000000 ] - [ 0.0128034700000000, -0.0309086500000000, -0.0004002800000000 ] - [ 0.0124897500000000, -0.0001627400000000, -0.0006551900000000 ] - [ 0.0124914500000000, -0.0000282000000000, -0.0006537200000000 ] - [ 0.0124792800000000, -0.0000218700000000, -0.0006502300000000 ] - [ -0.0124873400000000, -0.0000182000000000, 0.0006516100000000 ] - [ -0.0124871400000000, 0.0001081600000000, 0.0006499900000000 ] - [ -0.0124868000000000, 0.0000421300000000, 0.0006498900000000 ] - [ -0.0124864500000000, 0.0000025700000000, 0.0006499800000000 ] - [ -0.0029874600000000, 0.0001326600000000, -0.0216498500000000 ] - [ -0.0029881800000000, 0.0002221100000000, -0.0216457300000000 ] - [ -0.0029888300000000, 0.0000073000000000, -0.0216456900000000 ] - [ -0.0029884900000000, 0.0000406400000000, -0.0216462500000000 ] - [ 0.0031089400000000, -0.0038885100000000, 0.0215747500000000 ] - [ 0.0029830900000000, -0.0000004700000000, 0.0216511700000000 ] - [ 0.0029815000000000, -0.0000735800000000, 0.0216488900000000 ] - [ 0.0029948400000000, 0.0000226500000000, 0.0216409200000000 ] - [ 0.0124859900000000, 0.0001468100000000, -0.0006492300000000 ] - [ 0.0124872700000000, 0.0001467800000000, -0.0006504600000000 ] - [ 0.0124868200000000, 0.0000377300000000, -0.0006498600000000 ] - [ 0.0124863400000000, 0.0000375600000000, -0.0006501600000000 ] - [ -0.0124911100000000, -0.0019405200000000, 0.0006481100000000 ] - [ -0.0124989200000000, -0.0011105700000000, 0.0006298000000000 ] - [ -0.0124853600000000, -0.0003781600000000, 0.0006501600000000 ] - [ -0.0124909600000000, -0.0000288400000000, 0.0006530000000000 ] - [ -0.0027513800000000, -0.0138200200000000, -0.0014770500000000 ] - [ -0.0021845300000000, -0.0158512100000000, -0.0010688600000000 ] - [ -0.0023410000000000, -0.0158597000000000, -0.0010911200000000 ] - [ -0.0023531000000000, -0.0158811500000000, -0.0010487800000000 ] - [ 0.0033477400000000, -0.0142278000000000, 0.0024375600000000 ] - [ 0.0022962000000000, -0.0159056700000000, 0.0010442200000000 ] - [ 0.0023818000000000, -0.0158831400000000, 0.0010135900000000 ] - [ 0.0023472800000000, -0.0158858000000000, 0.0010564600000000 ] - [ 0.0015683400000000, 0.0176533400000000, 0.0030770900000000 ] - [ 0.0024312300000000, 0.0158914000000000, 0.0010750600000000 ] - [ 0.0023917900000000, 0.0159288100000000, 0.0009873800000000 ] - [ 0.0023543900000000, 0.0158603200000000, 0.0010612900000000 ] - [ -0.0011145500000000, 0.0165228900000000, -0.0014719400000000 ] - [ -0.0025481400000000, 0.0161761900000000, -0.0012166100000000 ] - [ -0.0023244700000000, 0.0158927100000000, -0.0010365300000000 ] - [ -0.0023479600000000, 0.0158826300000000, -0.0010663100000000 ] - [ -0.0035940900000000, -0.0152217100000000, -0.0006527100000000 ] - [ -0.0021593300000000, -0.0155582800000000, -0.0009072400000000 ] - [ -0.0023847200000000, -0.0158525500000000, -0.0010937200000000 ] - [ -0.0023618100000000, -0.0158618900000000, -0.0010648700000000 ] - [ 0.0031425400000000, -0.0141092600000000, -0.0009659600000000 ] - [ 0.0022773200000000, -0.0158492900000000, 0.0010578200000000 ] - [ 0.0023164000000000, -0.0158173600000000, 0.0011428800000000 ] - [ 0.0023549700000000, -0.0158844300000000, 0.0010691200000000 ] - [ 0.0013598000000000, 0.0175282600000000, -0.0003118100000000 ] - [ 0.0024080800000000, 0.0158415600000000, 0.0010858000000000 ] - [ 0.0023272300000000, 0.0158619300000000, 0.0011169300000000 ] - [ 0.0023606700000000, 0.0158611600000000, 0.0010738100000000 ] - [ -0.0019577600000000, 0.0179823200000000, -0.0006489700000000 ] - [ -0.0025250800000000, 0.0158956100000000, -0.0010600200000000 ] - [ -0.0023687600000000, 0.0158868300000000, -0.0010376300000000 ] - [ -0.0023552300000000, 0.0158649400000000, -0.0010813700000000 ]- atom: 25 displacement: [ -0.0029849023289075, 0.0000000000000000, 0.0095441268897099 ] forces: - [ -0.0003376300000000, -0.0058696000000000, 0.0001739600000000 ] - [ 0.0004900800000000, -0.0058761000000000, -0.0000792400000000 ] - [ 0.0000628400000000, -0.0058696300000000, -0.0000038900000000 ] - [ 0.0000050500000000, -0.0059265900000000, 0.0001038000000000 ] - [ -0.0013066900000000, 0.0050000500000000, 0.0003492800000000 ] - [ -0.0000508000000000, 0.0073344800000000, -0.0000544600000000 ] - [ -0.0003171100000000, 0.0068935800000000, 0.0000966900000000 ] - [ -0.0001255300000000, 0.0060917800000000, -0.0000850000000000 ] - [ -0.0013066900000000, -0.0050000500000000, 0.0003492800000000 ] - [ -0.0000508000000000, -0.0073344800000000, -0.0000544600000000 ] - [ -0.0003171100000000, -0.0068935800000000, 0.0000966900000000 ] - [ -0.0001255300000000, -0.0060917800000000, -0.0000850000000000 ] - [ -0.0003376300000000, 0.0058696000000000, 0.0001739600000000 ] - [ 0.0004900800000000, 0.0058761000000000, -0.0000792400000000 ] - [ 0.0000628400000000, 0.0058696300000000, -0.0000038900000000 ] - [ 0.0000050500000000, 0.0059265900000000, 0.0001038000000000 ] - [ 0.0017444200000000, 0.0000000000000000, -0.0190918600000000 ] - [ -0.0059191000000000, 0.0000000000000000, -0.0196541000000000 ] - [ -0.0061270000000000, 0.0000000000000000, -0.0193663900000000 ] - [ -0.0022901500000000, 0.0000000000000000, -0.0223196800000000 ] - [ 0.0029926100000000, 0.0000000000000000, 0.0216083100000000 ] - [ 0.0029616200000000, 0.0000000000000000, 0.0217408400000000 ] - [ 0.0029991800000000, 0.0000000000000000, 0.0216613400000000 ] - [ 0.0030098500000000, 0.0000000000000000, 0.0215936600000000 ] - [ 0.0590700000000000, 0.0000000000000000, -0.0443975100000000 ] - [ 0.0127713800000000, 0.0000000000000000, -0.0011047400000000 ] - [ 0.0131235600000000, 0.0000000000000000, -0.0009495700000000 ] - [ 0.0120141100000000, 0.0000000000000000, -0.0004243600000000 ] - [ -0.0126963600000000, 0.0000000000000000, 0.0006714700000000 ] - [ -0.0124446000000000, 0.0000000000000000, 0.0006239100000000 ] - [ -0.0125002200000000, 0.0000000000000000, 0.0006432900000000 ] - [ -0.0124919700000000, 0.0000000000000000, 0.0006371200000000 ] - [ -0.0029964400000000, 0.0000000000000000, -0.0216799300000000 ] - [ -0.0029293600000000, 0.0000000000000000, -0.0216740800000000 ] - [ -0.0029924800000000, 0.0000000000000000, -0.0216906800000000 ] - [ -0.0029957300000000, 0.0000000000000000, -0.0216339700000000 ] - [ -0.0425003300000000, 0.0000000000000000, 0.0522092000000000 ] - [ 0.0026500000000000, 0.0000000000000000, 0.0223901100000000 ] - [ 0.0026712200000000, 0.0000000000000000, 0.0218118700000000 ] - [ 0.0029897100000000, 0.0000000000000000, 0.0210434000000000 ] - [ 0.0125212400000000, 0.0000000000000000, -0.0006179400000000 ] - [ 0.0124122800000000, 0.0000000000000000, -0.0006529100000000 ] - [ 0.0124791500000000, 0.0000000000000000, -0.0006344600000000 ] - [ 0.0124919000000000, 0.0000000000000000, -0.0006304900000000 ] - [ -0.0132514200000000, 0.0000000000000000, 0.0028497500000000 ] - [ -0.0089765200000000, 0.0000000000000000, -0.0005114400000000 ] - [ -0.0110184500000000, 0.0000000000000000, 0.0005779000000000 ] - [ -0.0131586700000000, 0.0000000000000000, 0.0012572900000000 ] - [ -0.0028271500000000, -0.0154686100000000, -0.0008954100000000 ] - [ -0.0023002100000000, -0.0160387600000000, -0.0009117400000000 ] - [ -0.0022614400000000, -0.0159675500000000, -0.0010487200000000 ] - [ -0.0023657600000000, -0.0158767900000000, -0.0010366600000000 ] - [ 0.0028032600000000, -0.0155047000000000, 0.0013810900000000 ] - [ 0.0022317100000000, -0.0160324800000000, 0.0010521900000000 ] - [ 0.0023165900000000, -0.0159473500000000, 0.0010357100000000 ] - [ 0.0023559600000000, -0.0159085300000000, 0.0010417300000000 ] - [ 0.0019968000000000, 0.0182470300000000, 0.0031205800000000 ] - [ 0.0024451800000000, 0.0157429800000000, 0.0010249800000000 ] - [ 0.0024764900000000, 0.0158146900000000, 0.0009744700000000 ] - [ 0.0023394900000000, 0.0158989300000000, 0.0010992900000000 ] - [ -0.0021358000000000, 0.0157517400000000, -0.0014610200000000 ] - [ -0.0024881100000000, 0.0157821600000000, -0.0009263800000000 ] - [ -0.0024576100000000, 0.0157250100000000, -0.0010070300000000 ] - [ -0.0023563200000000, 0.0158553500000000, -0.0010869000000000 ] - [ -0.0021358000000000, -0.0157517400000000, -0.0014610200000000 ] - [ -0.0024881100000000, -0.0157821600000000, -0.0009263800000000 ] - [ -0.0024576100000000, -0.0157250100000000, -0.0010070300000000 ] - [ -0.0023563200000000, -0.0158553500000000, -0.0010869000000000 ] - [ 0.0019968000000000, -0.0182470300000000, 0.0031205800000000 ] - [ 0.0024451800000000, -0.0157429800000000, 0.0010249800000000 ] - [ 0.0024764900000000, -0.0158146900000000, 0.0009744700000000 ] - [ 0.0023394900000000, -0.0158989300000000, 0.0010992900000000 ] - [ 0.0028032600000000, 0.0155047000000000, 0.0013810900000000 ] - [ 0.0022317100000000, 0.0160324800000000, 0.0010521900000000 ] - [ 0.0023165900000000, 0.0159473500000000, 0.0010357100000000 ] - [ 0.0023559600000000, 0.0159085300000000, 0.0010417300000000 ] - [ -0.0028271500000000, 0.0154686100000000, -0.0008954100000000 ] - [ -0.0023002100000000, 0.0160387600000000, -0.0009117400000000 ] - [ -0.0022614400000000, 0.0159675500000000, -0.0010487200000000 ] - [ -0.0023657600000000, 0.0158767900000000, -0.0010366600000000 ]- atom: 25 displacement: [ 0.0029849023289075, 0.0000000000000000, -0.0095441268897099 ] forces: - [ 0.0003382500000000, -0.0060965900000000, -0.0001676800000000 ] - [ -0.0004910500000000, -0.0060941800000000, 0.0000740500000000 ] - [ -0.0000606300000000, -0.0060961200000000, 0.0000041200000000 ] - [ -0.0000068200000000, -0.0060392700000000, -0.0001033300000000 ] - [ 0.0013742200000000, 0.0070388300000000, -0.0002736600000000 ] - [ 0.0000620600000000, 0.0046045000000000, 0.0000526000000000 ] - [ 0.0003092000000000, 0.0050850700000000, -0.0001043700000000 ] - [ 0.0001278300000000, 0.0058824800000000, 0.0000872400000000 ] - [ 0.0013742200000000, -0.0070388300000000, -0.0002736600000000 ] - [ 0.0000620600000000, -0.0046045000000000, 0.0000526000000000 ] - [ 0.0003092000000000, -0.0050850700000000, -0.0001043700000000 ] - [ 0.0001278300000000, -0.0058824800000000, 0.0000872400000000 ] - [ 0.0003382500000000, 0.0060965900000000, -0.0001676800000000 ] - [ -0.0004910500000000, 0.0060941800000000, 0.0000740500000000 ] - [ -0.0000606300000000, 0.0060961200000000, 0.0000041200000000 ] - [ -0.0000068200000000, 0.0060392700000000, -0.0001033300000000 ] - [ -0.0077530700000000, 0.0000000000000000, -0.0242354800000000 ] - [ -0.0000217800000000, 0.0000000000000000, -0.0236458500000000 ] - [ 0.0001475700000000, 0.0000000000000000, -0.0239532500000000 ] - [ -0.0036912300000000, 0.0000000000000000, -0.0209778600000000 ] - [ 0.0029835200000000, 0.0000000000000000, 0.0216878200000000 ] - [ 0.0030132800000000, 0.0000000000000000, 0.0215565400000000 ] - [ 0.0029768300000000, 0.0000000000000000, 0.0216348800000000 ] - [ 0.0029666200000000, 0.0000000000000000, 0.0217027500000000 ] - [ -0.0325725600000000, 0.0000000000000000, 0.0423165700000000 ] - [ 0.0122018700000000, 0.0000000000000000, -0.0001906500000000 ] - [ 0.0118551800000000, 0.0000000000000000, -0.0003481900000000 ] - [ 0.0129619500000000, 0.0000000000000000, -0.0008680900000000 ] - [ -0.0122817200000000, 0.0000000000000000, 0.0006282100000000 ] - [ -0.0125339800000000, 0.0000000000000000, 0.0006752800000000 ] - [ -0.0124773600000000, 0.0000000000000000, 0.0006561500000000 ] - [ -0.0124862800000000, 0.0000000000000000, 0.0006624200000000 ] - [ -0.0029780000000000, 0.0000000000000000, -0.0216143600000000 ] - [ -0.0030463300000000, 0.0000000000000000, -0.0216241500000000 ] - [ -0.0029843600000000, 0.0000000000000000, -0.0216053400000000 ] - [ -0.0029808500000000, 0.0000000000000000, -0.0216618700000000 ] - [ 0.0467911000000000, 0.0000000000000000, -0.0081124500000000 ] - [ 0.0033256700000000, 0.0000000000000000, 0.0208985800000000 ] - [ 0.0033109100000000, 0.0000000000000000, 0.0214880400000000 ] - [ 0.0029977400000000, 0.0000000000000000, 0.0222528600000000 ] - [ 0.0124563700000000, 0.0000000000000000, -0.0006810500000000 ] - [ 0.0125661600000000, 0.0000000000000000, -0.0006475400000000 ] - [ 0.0124982000000000, 0.0000000000000000, -0.0006650300000000 ] - [ 0.0124863300000000, 0.0000000000000000, -0.0006687300000000 ] - [ -0.0117144600000000, 0.0000000000000000, -0.0015509300000000 ] - [ -0.0160105200000000, 0.0000000000000000, 0.0017582500000000 ] - [ -0.0139596000000000, 0.0000000000000000, 0.0007373100000000 ] - [ -0.0118204700000000, 0.0000000000000000, 0.0000413600000000 ] - [ -0.0018875300000000, -0.0162747500000000, -0.0012268200000000 ] - [ -0.0024119500000000, -0.0157063600000000, -0.0012146100000000 ] - [ -0.0024471700000000, -0.0157822700000000, -0.0010735700000000 ] - [ -0.0023441900000000, -0.0158718600000000, -0.0010868500000000 ] - [ 0.0019168200000000, -0.0162327400000000, 0.0007496900000000 ] - [ 0.0024784500000000, -0.0157132300000000, 0.0010724900000000 ] - [ 0.0023918300000000, -0.0158026500000000, 0.0010878200000000 ] - [ 0.0023534900000000, -0.0158398400000000, 0.0010812700000000 ] - [ 0.0027192200000000, 0.0134509000000000, -0.0010321200000000 ] - [ 0.0022632400000000, 0.0160057300000000, 0.0010993900000000 ] - [ 0.0022346100000000, 0.0159332200000000, 0.0011483800000000 ] - [ 0.0023706600000000, 0.0158484000000000, 0.0010242200000000 ] - [ -0.0025734400000000, 0.0159901300000000, -0.0006714100000000 ] - [ -0.0022218800000000, 0.0159692700000000, -0.0011978800000000 ] - [ -0.0022540700000000, 0.0160204800000000, -0.0011152200000000 ] - [ -0.0023545100000000, 0.0158916200000000, -0.0010368400000000 ] - [ -0.0025734400000000, -0.0159901300000000, -0.0006714100000000 ] - [ -0.0022218800000000, -0.0159692700000000, -0.0011978800000000 ] - [ -0.0022540700000000, -0.0160204800000000, -0.0011152200000000 ] - [ -0.0023545100000000, -0.0158916200000000, -0.0010368400000000 ] - [ 0.0027192200000000, -0.0134509000000000, -0.0010321200000000 ] - [ 0.0022632400000000, -0.0160057300000000, 0.0010993900000000 ] - [ 0.0022346100000000, -0.0159332200000000, 0.0011483800000000 ] - [ 0.0023706600000000, -0.0158484000000000, 0.0010242200000000 ] - [ 0.0019168200000000, 0.0162327400000000, 0.0007496900000000 ] - [ 0.0024784500000000, 0.0157132300000000, 0.0010724900000000 ] - [ 0.0023918300000000, 0.0158026500000000, 0.0010878200000000 ] - [ 0.0023534900000000, 0.0158398400000000, 0.0010812700000000 ] - [ -0.0018875300000000, 0.0162747500000000, -0.0012268200000000 ] - [ -0.0024119500000000, 0.0157063600000000, -0.0012146100000000 ] - [ -0.0024471700000000, 0.0157822700000000, -0.0010735700000000 ] - [ -0.0023441900000000, 0.0158718600000000, -0.0010868500000000 ]- atom: 49 displacement: [ 0.0099934783366235, 0.0000000000000000, 0.0003610965735605 ] forces: - [ -0.0012872700000000, -0.0070617000000000, -0.0004938600000000 ] - [ 0.0153477100000000, -0.0115751600000000, -0.0087637200000000 ] - [ -0.0001438000000000, -0.0061461400000000, -0.0000723500000000 ] - [ 0.0001482500000000, -0.0062736900000000, 0.0001621400000000 ] - [ 0.0052542600000000, 0.0009615400000000, 0.0042655900000000 ] - [ -0.0013706100000000, 0.0050052700000000, 0.0003995200000000 ] - [ 0.0000551300000000, 0.0057812100000000, 0.0000798100000000 ] - [ -0.0001123900000000, 0.0058536600000000, -0.0000720400000000 ] - [ 0.0004320800000000, -0.0049807600000000, 0.0001322900000000 ] - [ -0.0003395800000000, -0.0058575300000000, 0.0000023900000000 ] - [ 0.0001150400000000, -0.0057243200000000, 0.0000491300000000 ] - [ -0.0000951700000000, -0.0058423500000000, -0.0000707300000000 ] - [ -0.0003182000000000, 0.0061295700000000, -0.0001328400000000 ] - [ 0.0004448900000000, 0.0074205500000000, 0.0002102700000000 ] - [ -0.0001034900000000, 0.0061322700000000, -0.0000639700000000 ] - [ 0.0001393100000000, 0.0062098200000000, 0.0001008400000000 ] - [ -0.0026381900000000, -0.0015125900000000, -0.0206084500000000 ] - [ -0.0030284800000000, 0.0001743900000000, -0.0217281500000000 ] - [ -0.0031028100000000, -0.0000010600000000, -0.0216138600000000 ] - [ -0.0029714900000000, 0.0000049600000000, -0.0216283600000000 ] - [ 0.0028876400000000, 0.0001887500000000, 0.0216071400000000 ] - [ 0.0050946000000000, -0.0024994300000000, 0.0212740700000000 ] - [ 0.0030123300000000, 0.0000046200000000, 0.0216955500000000 ] - [ 0.0028591300000000, -0.0000774000000000, 0.0217262100000000 ] - [ 0.0121488000000000, -0.0004167400000000, -0.0012415900000000 ] - [ 0.0126106100000000, 0.0001705600000000, -0.0005458000000000 ] - [ 0.0124646900000000, 0.0000126200000000, -0.0005583400000000 ] - [ 0.0124950100000000, 0.0000013200000000, -0.0006570800000000 ] - [ -0.0129566000000000, -0.0007124800000000, 0.0002094800000000 ] - [ -0.0125199500000000, 0.0000765200000000, 0.0007339400000000 ] - [ -0.0125695500000000, 0.0000352900000000, 0.0007473600000000 ] - [ -0.0125045200000000, -0.0000007400000000, 0.0006293200000000 ] - [ -0.0031883700000000, -0.0012542400000000, -0.0226336200000000 ] - [ -0.0028967300000000, 0.0000572900000000, -0.0215922700000000 ] - [ -0.0028734900000000, 0.0000032800000000, -0.0219171600000000 ] - [ -0.0030157100000000, 0.0000064400000000, -0.0216146000000000 ] - [ 0.0028935800000000, -0.0010903900000000, 0.0217464600000000 ] - [ 0.0030677100000000, 0.0000759800000000, 0.0215875200000000 ] - [ 0.0031587600000000, -0.0000531000000000, 0.0215098600000000 ] - [ 0.0029685700000000, 0.0000004900000000, 0.0216849500000000 ] - [ 0.0135199600000000, 0.0001945300000000, -0.0004626400000000 ] - [ 0.0130034300000000, -0.0012274300000000, -0.0002750700000000 ] - [ 0.0125377600000000, -0.0000070400000000, -0.0006350000000000 ] - [ 0.0124659300000000, -0.0000308900000000, -0.0007607300000000 ] - [ -0.0120979100000000, -0.0010504100000000, 0.0012497900000000 ] - [ -0.0122606500000000, 0.0000572900000000, 0.0005907200000000 ] - [ -0.0125198000000000, -0.0000256400000000, 0.0005984300000000 ] - [ -0.0124533600000000, 0.0000069300000000, 0.0006607100000000 ] - [ -0.0372519900000000, 0.0003725000000000, 0.0052487800000000 ] - [ -0.0018578100000000, -0.0160584900000000, -0.0010153700000000 ] - [ -0.0023850400000000, -0.0157532100000000, -0.0011047400000000 ] - [ -0.0023438000000000, -0.0158938900000000, -0.0010336800000000 ] - [ 0.0032118200000000, -0.0152778400000000, 0.0015918100000000 ] - [ 0.0039573000000000, -0.0147586200000000, 0.0002639100000000 ] - [ 0.0024144100000000, -0.0158504900000000, 0.0010467900000000 ] - [ 0.0024585000000000, -0.0158025500000000, 0.0010855600000000 ] - [ 0.0008934700000000, 0.0172974800000000, -0.0002778800000000 ] - [ 0.0028374400000000, 0.0156653600000000, 0.0010749600000000 ] - [ 0.0023636300000000, 0.0157555700000000, 0.0003390400000000 ] - [ 0.0023691900000000, 0.0158537600000000, 0.0010697300000000 ] - [ 0.0029627900000000, 0.0151767500000000, -0.0004478900000000 ] - [ 0.0031118200000000, 0.0181852100000000, -0.0012105000000000 ] - [ -0.0023274000000000, 0.0159443300000000, -0.0010168700000000 ] - [ -0.0023247400000000, 0.0159073200000000, -0.0011015100000000 ] - [ -0.0022266400000000, -0.0160400100000000, -0.0010527900000000 ] - [ -0.0022292100000000, -0.0161274300000000, -0.0009818900000000 ] - [ -0.0023354700000000, -0.0159428400000000, -0.0010040300000000 ] - [ -0.0023340600000000, -0.0159020600000000, -0.0010475700000000 ] - [ 0.0020623400000000, -0.0163094100000000, 0.0009426800000000 ] - [ 0.0024844600000000, -0.0158086500000000, 0.0010544200000000 ] - [ 0.0022976500000000, -0.0159657700000000, 0.0010215400000000 ] - [ 0.0023787100000000, -0.0158659700000000, 0.0010646800000000 ] - [ 0.0025279600000000, 0.0156108400000000, 0.0011445000000000 ] - [ 0.0024659400000000, 0.0156878900000000, 0.0010052500000000 ] - [ 0.0023830000000000, 0.0158427200000000, 0.0010657800000000 ] - [ 0.0023933900000000, 0.0157966000000000, 0.0011079600000000 ] - [ -0.0027239100000000, 0.0154991000000000, -0.0011017300000000 ] - [ -0.0022142300000000, 0.0159390000000000, -0.0010724600000000 ] - [ -0.0024401400000000, 0.0157916500000000, -0.0011278700000000 ] - [ -0.0023364000000000, 0.0158872000000000, -0.0010418400000000 ]- atom: 49 displacement: [ -0.0099934783366235, 0.0000000000000000, -0.0003610965735605 ] forces: - [ 0.0012783700000000, -0.0048615700000000, 0.0004951000000000 ] - [ -0.0148517300000000, -0.0005800400000000, 0.0083662700000000 ] - [ 0.0001432300000000, -0.0057821700000000, 0.0000721900000000 ] - [ -0.0001472400000000, -0.0056602900000000, -0.0001575300000000 ] - [ -0.0052937800000000, 0.0111253700000000, -0.0043860500000000 ] - [ 0.0013686400000000, 0.0069194500000000, -0.0003938800000000 ] - [ -0.0000569900000000, 0.0061484700000000, -0.0000802300000000 ] - [ 0.0001147700000000, 0.0060800100000000, 0.0000748400000000 ] - [ -0.0004324300000000, -0.0069468900000000, -0.0001318600000000 ] - [ 0.0003394000000000, -0.0060738600000000, -0.0000015400000000 ] - [ -0.0001155100000000, -0.0062020500000000, -0.0000496700000000 ] - [ 0.0000941800000000, -0.0060887100000000, 0.0000699000000000 ] - [ 0.0003133900000000, 0.0058010100000000, 0.0001332900000000 ] - [ -0.0004375000000000, 0.0045160500000000, -0.0002071400000000 ] - [ 0.0001040200000000, 0.0057885500000000, 0.0000654200000000 ] - [ -0.0001378600000000, 0.0057216600000000, -0.0000994000000000 ] - [ -0.0033339700000000, 0.0015160900000000, -0.0226732600000000 ] - [ -0.0029484200000000, -0.0001728400000000, -0.0215496200000000 ] - [ -0.0028741500000000, -0.0000002100000000, -0.0216616900000000 ] - [ -0.0030044000000000, -0.0000047500000000, -0.0216478900000000 ] - [ 0.0030889100000000, -0.0001895300000000, 0.0216711700000000 ] - [ 0.0009097400000000, 0.0024590000000000, 0.0219978200000000 ] - [ 0.0029644700000000, -0.0000022900000000, 0.0215825000000000 ] - [ 0.0031146000000000, 0.0000771900000000, 0.0215504600000000 ] - [ 0.0128149700000000, 0.0004065500000000, -0.0000636300000000 ] - [ 0.0123451000000000, -0.0001699800000000, -0.0007594200000000 ] - [ 0.0124914100000000, -0.0000144700000000, -0.0007474600000000 ] - [ 0.0124601900000000, -0.0000012300000000, -0.0006489700000000 ] - [ -0.0120204200000000, 0.0007153300000000, 0.0011032200000000 ] - [ -0.0124387500000000, -0.0000790100000000, 0.0005735500000000 ] - [ -0.0123870000000000, -0.0000341400000000, 0.0005597500000000 ] - [ -0.0124530000000000, 0.0000025400000000, 0.0006768400000000 ] - [ -0.0027879900000000, 0.0012451400000000, -0.0206563300000000 ] - [ -0.0030779600000000, -0.0000584900000000, -0.0216842800000000 ] - [ -0.0031024300000000, -0.0000027800000000, -0.0213621000000000 ] - [ -0.0029598700000000, -0.0000044900000000, -0.0216635200000000 ] - [ 0.0030771600000000, 0.0010932600000000, 0.0215306900000000 ] - [ 0.0029092600000000, -0.0000755600000000, 0.0216879100000000 ] - [ 0.0028167500000000, 0.0000523000000000, 0.0217672100000000 ] - [ 0.0030077300000000, -0.0000001000000000, 0.0215913600000000 ] - [ 0.0114278100000000, -0.0002061500000000, -0.0008502900000000 ] - [ 0.0119639000000000, 0.0012213400000000, -0.0010307400000000 ] - [ 0.0124184700000000, 0.0000092200000000, -0.0006709900000000 ] - [ 0.0124913600000000, 0.0000314900000000, -0.0005457900000000 ] - [ -0.0128554000000000, 0.0010352200000000, 0.0000627100000000 ] - [ -0.0126955400000000, -0.0000563800000000, 0.0007150600000000 ] - [ -0.0124352100000000, 0.0000241600000000, 0.0007076700000000 ] - [ -0.0125021900000000, -0.0000063700000000, 0.0006457900000000 ] - [ 0.0320661500000000, -0.0320504600000000, -0.0068631100000000 ] - [ -0.0028463900000000, -0.0156814900000000, -0.0011357200000000 ] - [ -0.0023200300000000, -0.0159840000000000, -0.0010463700000000 ] - [ -0.0023608000000000, -0.0158445900000000, -0.0011183300000000 ] - [ 0.0014906900000000, -0.0164596300000000, 0.0005565600000000 ] - [ 0.0007551600000000, -0.0169739400000000, 0.0018862300000000 ] - [ 0.0022909000000000, -0.0158874300000000, 0.0011053500000000 ] - [ 0.0022492100000000, -0.0159376700000000, 0.0010658100000000 ] - [ 0.0038025000000000, 0.0144387100000000, 0.0024293500000000 ] - [ 0.0018695500000000, 0.0160731100000000, 0.0010747700000000 ] - [ 0.0023449500000000, 0.0159836000000000, 0.0018124500000000 ] - [ 0.0023359200000000, 0.0158849800000000, 0.0010813000000000 ] - [ -0.0077850200000000, 0.0166037700000000, -0.0017143100000000 ] - [ -0.0076912500000000, 0.0136001300000000, -0.0009475300000000 ] - [ -0.0023768100000000, 0.0157945200000000, -0.0011357600000000 ] - [ -0.0023805400000000, 0.0158309300000000, -0.0010506700000000 ] - [ -0.0024778300000000, -0.0157000300000000, -0.0010975400000000 ] - [ -0.0024753600000000, -0.0156115700000000, -0.0011691900000000 ] - [ -0.0023689700000000, -0.0157975800000000, -0.0011445600000000 ] - [ -0.0023705400000000, -0.0158362500000000, -0.0011050900000000 ] - [ 0.0026401300000000, -0.0154314100000000, 0.0012087400000000 ] - [ 0.0022217100000000, -0.0159306000000000, 0.0010950300000000 ] - [ 0.0024072000000000, -0.0157736300000000, 0.0011295100000000 ] - [ 0.0023258000000000, -0.0158742600000000, 0.0010849700000000 ] - [ 0.0021789400000000, 0.0161253800000000, 0.0010064600000000 ] - [ 0.0022387100000000, 0.0160507100000000, 0.0011446200000000 ] - [ 0.0023231600000000, 0.0158952700000000, 0.0010852500000000 ] - [ 0.0023122300000000, 0.0159416500000000, 0.0010437700000000 ] - [ -0.0019833500000000, 0.0162378900000000, -0.0010491200000000 ] - [ -0.0024895900000000, 0.0158006200000000, -0.0010780900000000 ] - [ -0.0022648600000000, 0.0159471800000000, -0.0010234600000000 ] - [ -0.0023696500000000, 0.0158510200000000, -0.0011087800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006444800000000, -0.0049606800000000, 0.0002809500000000 ] - [ -0.0018926400000000, 0.0000687100000000, 0.0001665200000000 ] - [ 0.0001098400000000, -0.0057517400000000, 0.0000835700000000 ] - [ -0.0002382500000000, -0.0057904400000000, 0.0001096900000000 ] - [ -0.0073336500000000, 0.0179497700000000, -0.0118112700000000 ] - [ 0.0006478700000000, 0.0065770800000000, 0.0001951600000000 ] - [ -0.0002457100000000, 0.0063465300000000, 0.0000896500000000 ] - [ 0.0002084800000000, 0.0063699900000000, 0.0001327200000000 ] - [ -0.0002812000000000, -0.0078770300000000, -0.0002305500000000 ] - [ 0.0002944900000000, -0.0063734700000000, 0.0000257100000000 ] - [ -0.0001150800000000, -0.0063323200000000, -0.0000314800000000 ] - [ 0.0001157200000000, -0.0062382700000000, 0.0000540200000000 ] - [ 0.0003880000000000, 0.0055198500000000, -0.0000321300000000 ] - [ 0.0000944200000000, 0.0039769000000000, -0.0001286900000000 ] - [ 0.0000959300000000, 0.0057530200000000, 0.0000694200000000 ] - [ -0.0001339500000000, 0.0055985000000000, -0.0001310000000000 ] - [ -0.0033302300000000, 0.0015837500000000, -0.0225725300000000 ] - [ -0.0029299200000000, -0.0000221900000000, -0.0216408000000000 ] - [ -0.0028515800000000, 0.0000085900000000, -0.0217537300000000 ] - [ -0.0029739200000000, -0.0000121100000000, -0.0216890900000000 ] - [ 0.0030354300000000, -0.0000150900000000, 0.0217092200000000 ] - [ 0.0004630000000000, 0.0020157100000000, 0.0227056500000000 ] - [ 0.0029886000000000, -0.0000120000000000, 0.0216161500000000 ] - [ 0.0031014500000000, 0.0001496900000000, 0.0215065200000000 ] - [ 0.0122910900000000, 0.0021026900000000, -0.0002896200000000 ] - [ 0.0125528500000000, 0.0000218800000000, -0.0008017300000000 ] - [ 0.0125554300000000, 0.0000138900000000, -0.0007235100000000 ] - [ 0.0124797800000000, -0.0000083600000000, -0.0006526800000000 ] - [ -0.0145293900000000, 0.0017647400000000, 0.0024999100000000 ] - [ -0.0124094700000000, 0.0000200400000000, 0.0005360000000000 ] - [ -0.0124429400000000, 0.0000555600000000, 0.0005995700000000 ] - [ -0.0125296100000000, -0.0000124900000000, 0.0006610700000000 ] - [ -0.0031825400000000, 0.0007948100000000, -0.0210017200000000 ] - [ -0.0031823600000000, -0.0000920900000000, -0.0216622400000000 ] - [ -0.0030596100000000, 0.0002718500000000, -0.0219056200000000 ] - [ -0.0029629200000000, 0.0000071600000000, -0.0217061900000000 ] - [ 0.0035288100000000, 0.0016736600000000, 0.0217770100000000 ] - [ 0.0028749300000000, -0.0000294000000000, 0.0216710700000000 ] - [ 0.0028319600000000, 0.0000347700000000, 0.0217527800000000 ] - [ 0.0029945300000000, 0.0000046300000000, 0.0216330500000000 ] - [ 0.0129428700000000, 0.0003034100000000, -0.0004055400000000 ] - [ 0.0120396600000000, 0.0006519100000000, -0.0006668600000000 ] - [ 0.0124580100000000, 0.0000095600000000, -0.0006380200000000 ] - [ 0.0125826500000000, 0.0000204700000000, -0.0004645700000000 ] - [ -0.0132499100000000, 0.0016536600000000, 0.0000289700000000 ] - [ -0.0126926300000000, -0.0000326000000000, 0.0007513300000000 ] - [ -0.0124768400000000, -0.0000102100000000, 0.0007269500000000 ] - [ -0.0125577000000000, -0.0000127200000000, 0.0006618700000000 ] - [ 0.0136196600000000, -0.0435247000000000, 0.0091235600000000 ] - [ -0.0025385400000000, -0.0160145600000000, -0.0011046900000000 ] - [ -0.0022337500000000, -0.0160633600000000, -0.0010820700000000 ] - [ -0.0023752700000000, -0.0158799700000000, -0.0010584700000000 ] - [ 0.0017753700000000, -0.0167859300000000, 0.0005701200000000 ] - [ 0.0012210100000000, -0.0167882100000000, 0.0015911600000000 ] - [ 0.0023323400000000, -0.0159203500000000, 0.0010416500000000 ] - [ 0.0022888200000000, -0.0160473200000000, 0.0008987000000000 ] - [ 0.0038217800000000, 0.0150095500000000, -0.0000303900000000 ] - [ 0.0021464300000000, 0.0158915800000000, 0.0010496500000000 ] - [ 0.0022153000000000, 0.0160713400000000, 0.0016594400000000 ] - [ 0.0023353500000000, 0.0158733100000000, 0.0010415700000000 ] - [ -0.0046446500000000, 0.0156984100000000, -0.0011606100000000 ] - [ -0.0016316800000000, 0.0156974900000000, -0.0013608600000000 ] - [ -0.0023867700000000, 0.0158040100000000, -0.0011129100000000 ] - [ -0.0024254500000000, 0.0158039000000000, -0.0010633400000000 ] - [ -0.0026090400000000, -0.0155491800000000, -0.0010653300000000 ] - [ -0.0025170200000000, -0.0155503700000000, -0.0011608900000000 ] - [ -0.0023822400000000, -0.0158082100000000, -0.0010983500000000 ] - [ -0.0024231400000000, -0.0158086200000000, -0.0010799700000000 ] - [ 0.0027909800000000, -0.0152629200000000, 0.0010484700000000 ] - [ 0.0022861600000000, -0.0158158200000000, 0.0011420800000000 ] - [ 0.0024451100000000, -0.0157601100000000, 0.0011088100000000 ] - [ 0.0023477300000000, -0.0158708100000000, 0.0010473300000000 ] - [ 0.0020969600000000, 0.0164834700000000, 0.0009357600000000 ] - [ 0.0021698200000000, 0.0161456800000000, 0.0010388000000000 ] - [ 0.0023246700000000, 0.0159328300000000, 0.0010272200000000 ] - [ 0.0022790800000000, 0.0160206200000000, 0.0010128300000000 ] - [ -0.0019831300000000, 0.0164631700000000, -0.0009822600000000 ] - [ -0.0024217100000000, 0.0159290300000000, -0.0010162100000000 ] - [ -0.0022742300000000, 0.0160044100000000, -0.0010129900000000 ] - [ -0.0023681600000000, 0.0158821000000000, -0.0010527400000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006399600000000, -0.0069607600000000, -0.0002789900000000 ] - [ 0.0019133400000000, -0.0120343200000000, -0.0001730200000000 ] - [ -0.0001099200000000, -0.0061710500000000, -0.0000840000000000 ] - [ 0.0002413100000000, -0.0061351700000000, -0.0001062200000000 ] - [ 0.0070447300000000, -0.0057353000000000, 0.0114188000000000 ] - [ -0.0006369900000000, 0.0053523700000000, -0.0002038400000000 ] - [ 0.0002428700000000, 0.0055769600000000, -0.0000911200000000 ] - [ -0.0002071900000000, 0.0055551900000000, -0.0001301400000000 ] - [ 0.0002801700000000, -0.0040528000000000, 0.0002267200000000 ] - [ -0.0002926200000000, -0.0055450400000000, -0.0000251900000000 ] - [ 0.0001156800000000, -0.0055889300000000, 0.0000306900000000 ] - [ -0.0001167200000000, -0.0056846800000000, -0.0000541100000000 ] - [ -0.0003901900000000, 0.0064026600000000, 0.0000310800000000 ] - [ -0.0000941000000000, 0.0079459500000000, 0.0001300200000000 ] - [ -0.0000949700000000, 0.0061586100000000, -0.0000671800000000 ] - [ 0.0001339300000000, 0.0063225600000000, 0.0001340300000000 ] - [ -0.0026435300000000, -0.0015776000000000, -0.0206989000000000 ] - [ -0.0030463300000000, 0.0000205200000000, -0.0216263600000000 ] - [ -0.0031245800000000, -0.0000093900000000, -0.0215130400000000 ] - [ -0.0030026300000000, 0.0000124400000000, -0.0215785900000000 ] - [ 0.0029407200000000, 0.0000137300000000, 0.0215578700000000 ] - [ 0.0055612300000000, -0.0020428000000000, 0.0205458900000000 ] - [ 0.0029875700000000, 0.0000137600000000, 0.0216512400000000 ] - [ 0.0028731400000000, -0.0001513000000000, 0.0217633100000000 ] - [ 0.0126576200000000, -0.0020597500000000, -0.0010249800000000 ] - [ 0.0123950300000000, -0.0000233000000000, -0.0005077900000000 ] - [ 0.0123917200000000, -0.0000140600000000, -0.0005858000000000 ] - [ 0.0124670000000000, 0.0000086300000000, -0.0006561000000000 ] - [ -0.0103892600000000, -0.0017797600000000, -0.0012246700000000 ] - [ -0.0125419100000000, -0.0000228400000000, 0.0007753500000000 ] - [ -0.0125036300000000, -0.0000557000000000, 0.0007105000000000 ] - [ -0.0124172300000000, 0.0000137800000000, 0.0006482600000000 ] - [ -0.0027884000000000, -0.0007932000000000, -0.0222771800000000 ] - [ -0.0027921600000000, 0.0000923400000000, -0.0216046500000000 ] - [ -0.0029201100000000, -0.0002822600000000, -0.0213459800000000 ] - [ -0.0030140600000000, -0.0000062800000000, -0.0215607500000000 ] - [ 0.0024454000000000, -0.0016423800000000, 0.0214927500000000 ] - [ 0.0031009600000000, 0.0000287200000000, 0.0215980000000000 ] - [ 0.0031434800000000, -0.0000345900000000, 0.0215150600000000 ] - [ 0.0029822100000000, -0.0000044400000000, 0.0216339600000000 ] - [ 0.0119853300000000, -0.0003159900000000, -0.0009062700000000 ] - [ 0.0129206200000000, -0.0006491900000000, -0.0006466300000000 ] - [ 0.0124881200000000, -0.0000081500000000, -0.0006719600000000 ] - [ 0.0123645100000000, -0.0000192200000000, -0.0008472300000000 ] - [ -0.0117006300000000, -0.0016472500000000, 0.0012822400000000 ] - [ -0.0122568000000000, 0.0000313300000000, 0.0005583800000000 ] - [ -0.0124695800000000, 0.0000092400000000, 0.0005831200000000 ] - [ -0.0123899600000000, 0.0000131400000000, 0.0006475800000000 ] - [ -0.0181082100000000, 0.0115494200000000, -0.0108308400000000 ] - [ -0.0021684400000000, -0.0157218900000000, -0.0010511500000000 ] - [ -0.0024696600000000, -0.0156744000000000, -0.0010742400000000 ] - [ -0.0023281900000000, -0.0158570700000000, -0.0010980800000000 ] - [ 0.0029272500000000, -0.0149546800000000, 0.0015841300000000 ] - [ 0.0034800900000000, -0.0149512400000000, 0.0005667200000000 ] - [ 0.0023715500000000, -0.0158163500000000, 0.0011152100000000 ] - [ 0.0024155400000000, -0.0156897300000000, 0.0012565300000000 ] - [ 0.0008842700000000, 0.0167209000000000, 0.0021898700000000 ] - [ 0.0025554800000000, 0.0158465200000000, 0.0011080400000000 ] - [ 0.0024883800000000, 0.0156631100000000, 0.0004960500000000 ] - [ 0.0023691300000000, 0.0158628600000000, 0.0011151900000000 ] - [ -0.0000667200000000, 0.0160329100000000, -0.0009999900000000 ] - [ -0.0030840400000000, 0.0160323700000000, -0.0007894000000000 ] - [ -0.0023173300000000, 0.0159322700000000, -0.0010448100000000 ] - [ -0.0022794300000000, 0.0159322200000000, -0.0010934200000000 ] - [ -0.0020963000000000, -0.0161854600000000, -0.0010909800000000 ] - [ -0.0021872400000000, -0.0161860400000000, -0.0009962700000000 ] - [ -0.0023217700000000, -0.0159296400000000, -0.0010560500000000 ] - [ -0.0022800400000000, -0.0159280900000000, -0.0010775100000000 ] - [ 0.0019136800000000, -0.0164713900000000, 0.0011082800000000 ] - [ 0.0024178400000000, -0.0159218900000000, 0.0010140300000000 ] - [ 0.0022584100000000, -0.0159768600000000, 0.0010481400000000 ] - [ 0.0023556500000000, -0.0158667000000000, 0.0011084600000000 ] - [ 0.0026065100000000, 0.0152556200000000, 0.0012196500000000 ] - [ 0.0025345300000000, 0.0155909100000000, 0.0011163200000000 ] - [ 0.0023798500000000, 0.0158038600000000, 0.0011281300000000 ] - [ 0.0024257900000000, 0.0157154400000000, 0.0011422000000000 ] - [ -0.0027203000000000, 0.0152749500000000, -0.0011730300000000 ] - [ -0.0022827400000000, 0.0158072500000000, -0.0011394600000000 ] - [ -0.0024300400000000, 0.0157320900000000, -0.0011428600000000 ] - [ -0.0023367200000000, 0.0158542800000000, -0.0011030400000000 ]- atom: 49 displacement: [ -0.0029849023289075, 0.0000000000000000, 0.0095441268897099 ] forces: - [ 0.0002768600000000, -0.0057540900000000, 0.0007126800000000 ] - [ -0.0167414000000000, -0.0006470400000000, 0.0172165000000000 ] - [ 0.0000014800000000, -0.0059608400000000, -0.0000637400000000 ] - [ -0.0000178400000000, -0.0057894600000000, -0.0003701900000000 ] - [ 0.0052544300000000, -0.0060583300000000, 0.0140222100000000 ] - [ 0.0002980800000000, 0.0061796500000000, 0.0004700500000000 ] - [ 0.0003065000000000, 0.0058399300000000, -0.0002025800000000 ] - [ -0.0001175900000000, 0.0057328100000000, -0.0001556100000000 ] - [ 0.0000084700000000, -0.0058038900000000, 0.0004068000000000 ] - [ 0.0000692800000000, -0.0059548700000000, 0.0000288200000000 ] - [ -0.0000063200000000, -0.0059521700000000, -0.0000681300000000 ] - [ -0.0000310900000000, -0.0059271200000000, -0.0000113300000000 ] - [ 0.0000894200000000, 0.0062153500000000, 0.0001794400000000 ] - [ 0.0001228900000000, 0.0055346600000000, 0.0006164300000000 ] - [ -0.0000172300000000, 0.0059800000000000, -0.0000163800000000 ] - [ -0.0000510000000000, 0.0061050300000000, -0.0000889700000000 ] - [ -0.0027012000000000, -0.0003403800000000, -0.0215624800000000 ] - [ -0.0029632300000000, -0.0000231200000000, -0.0216624800000000 ] - [ -0.0029875000000000, -0.0000208900000000, -0.0215657500000000 ] - [ -0.0030105700000000, 0.0000117100000000, -0.0216127100000000 ] - [ 0.0031677000000000, -0.0000721700000000, 0.0214823400000000 ] - [ 0.0030786400000000, 0.0004042300000000, 0.0203112000000000 ] - [ 0.0029674100000000, -0.0000073500000000, 0.0216460800000000 ] - [ 0.0030729900000000, -0.0000176200000000, 0.0216026900000000 ] - [ 0.0122015300000000, -0.0002830700000000, -0.0004331500000000 ] - [ 0.0122886300000000, -0.0000555300000000, -0.0005836300000000 ] - [ 0.0124630900000000, -0.0000308400000000, -0.0006798800000000 ] - [ 0.0124732900000000, 0.0000158300000000, -0.0006312300000000 ] - [ -0.0135353300000000, 0.0021490600000000, 0.0025066800000000 ] - [ -0.0124888600000000, -0.0000156800000000, 0.0005894600000000 ] - [ -0.0123924800000000, -0.0000854400000000, 0.0005592400000000 ] - [ -0.0124690300000000, -0.0000021100000000, 0.0007031500000000 ] - [ -0.0028526500000000, 0.0010125100000000, -0.0211995700000000 ] - [ -0.0030014500000000, -0.0000039300000000, -0.0217516200000000 ] - [ -0.0030974600000000, -0.0001965400000000, -0.0209762000000000 ] - [ -0.0029634500000000, 0.0000049100000000, -0.0216397100000000 ] - [ 0.0030127200000000, 0.0004629600000000, 0.0208506300000000 ] - [ 0.0030110400000000, -0.0000082900000000, 0.0216092600000000 ] - [ 0.0029549500000000, 0.0000620300000000, 0.0217106600000000 ] - [ 0.0030138900000000, 0.0000093600000000, 0.0216265900000000 ] - [ 0.0119393700000000, 0.0000895100000000, -0.0006488200000000 ] - [ 0.0121840800000000, 0.0007571800000000, -0.0012123200000000 ] - [ 0.0124881900000000, 0.0000047800000000, -0.0006803700000000 ] - [ 0.0125183100000000, -0.0000184600000000, -0.0005593500000000 ] - [ -0.0118163500000000, -0.0010180000000000, 0.0010445500000000 ] - [ -0.0125494200000000, 0.0000032400000000, 0.0006634100000000 ] - [ -0.0124602100000000, 0.0000570500000000, 0.0006496700000000 ] - [ -0.0124393200000000, 0.0000069700000000, 0.0006499100000000 ] - [ 0.0149212300000000, -0.0110882200000000, -0.0392661100000000 ] - [ -0.0024612200000000, -0.0158626800000000, -0.0011124600000000 ] - [ -0.0023947000000000, -0.0159329400000000, -0.0009376100000000 ] - [ -0.0023329900000000, -0.0158685400000000, -0.0010812400000000 ] - [ 0.0026079800000000, -0.0155797100000000, 0.0011642100000000 ] - [ 0.0011042300000000, -0.0167177400000000, 0.0015286300000000 ] - [ 0.0023237100000000, -0.0158649600000000, 0.0011087300000000 ] - [ 0.0023435500000000, -0.0157408400000000, 0.0012495400000000 ] - [ 0.0013807300000000, 0.0144164400000000, 0.0050045100000000 ] - [ 0.0022288400000000, 0.0159280600000000, 0.0009886900000000 ] - [ 0.0015693300000000, 0.0165027700000000, 0.0033689100000000 ] - [ 0.0023601700000000, 0.0158638100000000, 0.0010939800000000 ] - [ -0.0040701600000000, 0.0163816600000000, -0.0022525500000000 ] - [ -0.0033460400000000, 0.0152848300000000, -0.0020119800000000 ] - [ -0.0024055600000000, 0.0158574300000000, -0.0010385700000000 ] - [ -0.0023239800000000, 0.0159171100000000, -0.0010128000000000 ] - [ -0.0023173000000000, -0.0159241300000000, -0.0010927400000000 ] - [ -0.0023855400000000, -0.0158053200000000, -0.0011140900000000 ] - [ -0.0023498200000000, -0.0158762100000000, -0.0010680600000000 ] - [ -0.0023073700000000, -0.0159043300000000, -0.0010585100000000 ] - [ 0.0023285600000000, -0.0157359700000000, 0.0011077200000000 ] - [ 0.0023139900000000, -0.0159745700000000, 0.0010248400000000 ] - [ 0.0023349100000000, -0.0158960900000000, 0.0010778400000000 ] - [ 0.0023514600000000, -0.0158668000000000, 0.0010869200000000 ] - [ 0.0023866500000000, 0.0158334200000000, 0.0010368400000000 ] - [ 0.0022718800000000, 0.0159107300000000, 0.0010349300000000 ] - [ 0.0023522900000000, 0.0158531200000000, 0.0011049500000000 ] - [ 0.0023905600000000, 0.0158531600000000, 0.0010790300000000 ] - [ -0.0022794800000000, 0.0159120300000000, -0.0012530100000000 ] - [ -0.0024073200000000, 0.0158141700000000, -0.0011192000000000 ] - [ -0.0023968000000000, 0.0158546400000000, -0.0010338500000000 ] - [ -0.0023440700000000, 0.0158641600000000, -0.0010897100000000 ]- atom: 49 displacement: [ 0.0029849023289075, 0.0000000000000000, -0.0095441268897099 ] forces: - [ -0.0002787000000000, -0.0061679200000000, -0.0007066400000000 ] - [ 0.0173630700000000, -0.0115305300000000, -0.0175795700000000 ] - [ -0.0000010700000000, -0.0059628400000000, 0.0000632600000000 ] - [ 0.0000168700000000, -0.0061346300000000, 0.0003714600000000 ] - [ -0.0054054500000000, 0.0181952800000000, -0.0140844200000000 ] - [ -0.0002954700000000, 0.0057478200000000, -0.0004776700000000 ] - [ -0.0002990500000000, 0.0060824400000000, 0.0002029700000000 ] - [ 0.0001150300000000, 0.0061929800000000, 0.0001554900000000 ] - [ -0.0000096300000000, -0.0061193400000000, -0.0004008600000000 ] - [ -0.0000695400000000, -0.0059697800000000, -0.0000287800000000 ] - [ 0.0000086000000000, -0.0059738300000000, 0.0000673400000000 ] - [ 0.0000288000000000, -0.0060009900000000, 0.0000100300000000 ] - [ -0.0000922800000000, 0.0057121300000000, -0.0001808100000000 ] - [ -0.0001165600000000, 0.0063943800000000, -0.0006117800000000 ] - [ 0.0000173100000000, 0.0059401400000000, 0.0000177800000000 ] - [ 0.0000499000000000, 0.0058246500000000, 0.0000899000000000 ] - [ -0.0032703600000000, 0.0003250300000000, -0.0217098500000000 ] - [ -0.0030136800000000, 0.0000220900000000, -0.0216180700000000 ] - [ -0.0029897200000000, 0.0000197400000000, -0.0217133300000000 ] - [ -0.0029663400000000, -0.0000110700000000, -0.0216664800000000 ] - [ 0.0028103000000000, 0.0000730900000000, 0.0217998200000000 ] - [ 0.0028853500000000, -0.0003939900000000, 0.0229704000000000 ] - [ 0.0030093000000000, 0.0000095200000000, 0.0216350900000000 ] - [ 0.0029027500000000, 0.0000175500000000, 0.0216791100000000 ] - [ 0.0127595000000000, 0.0002702100000000, -0.0008723700000000 ] - [ 0.0126708500000000, 0.0000550600000000, -0.0007207500000000 ] - [ 0.0124938800000000, 0.0000289900000000, -0.0006252700000000 ] - [ 0.0124852100000000, -0.0000153700000000, -0.0006732200000000 ] - [ -0.0114230200000000, -0.0021796400000000, -0.0012222600000000 ] - [ -0.0124719900000000, 0.0000141800000000, 0.0007153700000000 ] - [ -0.0125646100000000, 0.0000854900000000, 0.0007440500000000 ] - [ -0.0124915100000000, 0.0000041300000000, 0.0006007700000000 ] - [ -0.0031214400000000, -0.0010146300000000, -0.0220867900000000 ] - [ -0.0029751900000000, 0.0000023400000000, -0.0215300600000000 ] - [ -0.0028782300000000, 0.0001878700000000, -0.0222901600000000 ] - [ -0.0030132200000000, -0.0000028400000000, -0.0216416000000000 ] - [ 0.0029581500000000, -0.0004613700000000, 0.0224253700000000 ] - [ 0.0029653700000000, 0.0000078600000000, 0.0216725100000000 ] - [ 0.0030220300000000, -0.0000621900000000, 0.0215689400000000 ] - [ 0.0029631500000000, -0.0000088400000000, 0.0216525300000000 ] - [ 0.0130265100000000, -0.0000889900000000, -0.0006528400000000 ] - [ 0.0127800000000000, -0.0007650600000000, -0.0000883900000000 ] - [ 0.0124715900000000, -0.0000023600000000, -0.0006239600000000 ] - [ 0.0124418300000000, 0.0000190200000000, -0.0007445700000000 ] - [ -0.0131445500000000, 0.0010123300000000, 0.0002634300000000 ] - [ -0.0124097500000000, -0.0000032800000000, 0.0006397800000000 ] - [ -0.0124988900000000, -0.0000573100000000, 0.0006543500000000 ] - [ -0.0125187700000000, -0.0000063400000000, 0.0006546700000000 ] - [ -0.0200887400000000, -0.0206104700000000, 0.0375612500000000 ] - [ -0.0022462400000000, -0.0158746300000000, -0.0010358400000000 ] - [ -0.0023106700000000, -0.0158069800000000, -0.0012104800000000 ] - [ -0.0023710600000000, -0.0158713200000000, -0.0010684000000000 ] - [ 0.0021030000000000, -0.0161560400000000, 0.0009840900000000 ] - [ 0.0036042100000000, -0.0150176500000000, 0.0006194200000000 ] - [ 0.0023805400000000, -0.0158749800000000, 0.0010406400000000 ] - [ 0.0023627100000000, -0.0159978000000000, 0.0009034700000000 ] - [ 0.0033486200000000, 0.0173639300000000, -0.0029495900000000 ] - [ 0.0024757400000000, 0.0158123800000000, 0.0011597200000000 ] - [ 0.0031096700000000, 0.0152623300000000, -0.0011462700000000 ] - [ 0.0023451700000000, 0.0158756100000000, 0.0010551400000000 ] - [ -0.0006399800000000, 0.0153555000000000, 0.0000878200000000 ] - [ -0.0013770800000000, 0.0164480600000000, -0.0001285400000000 ] - [ -0.0023003800000000, 0.0158813300000000, -0.0011112500000000 ] - [ -0.0023800400000000, 0.0158233600000000, -0.0011366800000000 ] - [ -0.0023868500000000, -0.0158164400000000, -0.0010564400000000 ] - [ -0.0023192600000000, -0.0159347600000000, -0.0010354800000000 ] - [ -0.0023554000000000, -0.0158650100000000, -0.0010777500000000 ] - [ -0.0023959000000000, -0.0158365100000000, -0.0010912100000000 ] - [ 0.0023759200000000, -0.0160057300000000, 0.0010395700000000 ] - [ 0.0023914100000000, -0.0157656300000000, 0.0011231300000000 ] - [ 0.0023692700000000, -0.0158445700000000, 0.0010704600000000 ] - [ 0.0023527900000000, -0.0158743800000000, 0.0010604700000000 ] - [ 0.0023189100000000, 0.0159050800000000, 0.0011112900000000 ] - [ 0.0024334200000000, 0.0158288100000000, 0.0011129100000000 ] - [ 0.0023532900000000, 0.0158866500000000, 0.0010428100000000 ] - [ 0.0023156800000000, 0.0158861200000000, 0.0010691100000000 ] - [ -0.0024267600000000, 0.0158267100000000, -0.0008952000000000 ] - [ -0.0022971700000000, 0.0159260800000000, -0.0010291700000000 ] - [ -0.0023092500000000, 0.0158846300000000, -0.0011144100000000 ] - [ -0.0023618400000000, 0.0158751200000000, -0.0010585200000000 ]