# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/63c5063a-c8bd-4101-86a9-7b69b2609d40/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 Pb3SO6 / Cmcm (63) / materials id 22577](https://mdr.nims.go.jp/datasets/f7316324-20cf-4877-97a4-fb97f0dbc6be) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.133192890000000, -5.948714825000000, 0.000000000000000 ] # a - [ 5.133192890000000, 5.948714825000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.891441670000000 ] # c points: - symbol: O # 1 coordinates: [ 0.549756410000000, 0.690263690000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.450243590000000, 0.309736310000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.690263690000000, 0.549756410000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.309736310000000, 0.450243590000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.288082160000000, 0.711917840000000, 0.042747150000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.711917840000000, 0.288082160000000, 0.542747150000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.711917840000000, 0.288082160000000, 0.957252850000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.288082160000000, 0.711917840000000, 0.457252850000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.141742000000000, 0.141742000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.858258000000000, 0.858258000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.858258000000000, 0.858258000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.141742000000000, 0.141742000000000, 0.500000000000000 ] mass: 15.999400 - symbol: S # 13 coordinates: [ 0.642291840000000, 0.357708160000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.357708160000000, 0.642291840000000, 0.250000000000000 ] mass: 32.065000 - symbol: Pb # 15 coordinates: [ 0.640301610000000, 0.837314490000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.359698390000000, 0.162685510000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.837314490000000, 0.640301610000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.162685510000000, 0.359698390000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.104416010000000, 0.895583990000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.895583990000000, 0.104416010000000, 0.250000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.097405262322024, -0.084051768274167, 0.000000000000000 ] # a* - [ 0.097405262322024, 0.084051768274167, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.169737740949237 ] # c*unit_cell: lattice: - [ 10.266385780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.897429649999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.891441670000000 ] # c points: - symbol: O # 1 coordinates: [ 0.120010050000000, 0.570253640000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.879989950000000, 0.429746360000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.120010050000000, 0.429746360000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.879989950000000, 0.570253640000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.711917840000000, 0.042747150000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.288082160000000, 0.542747150000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.288082160000000, 0.957252850000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.711917840000000, 0.457252850000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.641742000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.358258000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.358258000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.641742000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.620010050000000, 0.070253640000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.379989950000000, 0.929746360000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.620010050000000, 0.929746360000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.379989950000000, 0.070253640000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.211917840000000, 0.042747150000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.788082160000000, 0.542747150000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.788082160000000, 0.957252850000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.211917840000000, 0.457252850000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 21 coordinates: [ 0.141742000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 22 coordinates: [ 0.858258000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.858258000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 24 coordinates: [ 0.141742000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.357708160000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.000000000000000, 0.642291840000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.500000000000000, 0.857708160000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.500000000000000, 0.142291840000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 26 - symbol: Pb # 29 coordinates: [ 0.238808050000000, 0.598506440000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.761191950000000, 0.401493560000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 30 - symbol: Pb # 31 coordinates: [ 0.238808050000000, 0.401493560000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.761191950000000, 0.598506440000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 32 - symbol: Pb # 33 coordinates: [ 0.000000000000000, 0.895583990000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.000000000000000, 0.104416010000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 34 - symbol: Pb # 35 coordinates: [ 0.738808050000000, 0.098506440000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 36 coordinates: [ 0.261191950000000, 0.901493560000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 30 - symbol: Pb # 37 coordinates: [ 0.738808050000000, 0.901493560000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 38 coordinates: [ 0.261191950000000, 0.098506440000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 32 - symbol: Pb # 39 coordinates: [ 0.500000000000000, 0.395583990000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 40 coordinates: [ 0.500000000000000, 0.604416010000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 34supercell: lattice: - [ 10.266385780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.897429649999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.782883340000000 ] # c points: - symbol: O # 1 coordinates: [ 0.120010050000000, 0.570253640000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.120010050000000, 0.570253640000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.879989950000000, 0.429746360000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.879989950000000, 0.429746360000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.120010050000000, 0.429746360000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.120010050000000, 0.429746360000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.879989950000000, 0.570253640000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.879989950000000, 0.570253640000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.711917840000000, 0.021373575000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.711917840000000, 0.521373575000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.288082160000000, 0.271373575000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.288082160000000, 0.771373575000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.288082160000000, 0.478626425000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.288082160000000, 0.978626425000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.711917840000000, 0.228626425000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.711917840000000, 0.728626425000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.641742000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.641742000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.358258000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.358258000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.358258000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.358258000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.641742000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.641742000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.620010050000000, 0.070253640000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.620010050000000, 0.070253640000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 27 coordinates: [ 0.379989950000000, 0.929746360000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 28 coordinates: [ 0.379989950000000, 0.929746360000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 29 coordinates: [ 0.620010050000000, 0.929746360000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.620010050000000, 0.929746360000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 31 coordinates: [ 0.379989950000000, 0.070253640000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.379989950000000, 0.070253640000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.211917840000000, 0.021373575000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.211917840000000, 0.521373575000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.788082160000000, 0.271373575000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.788082160000000, 0.771373575000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.788082160000000, 0.478626425000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.788082160000000, 0.978626425000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.211917840000000, 0.228626425000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.211917840000000, 0.728626425000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 41 coordinates: [ 0.141742000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.141742000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 43 coordinates: [ 0.858258000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 44 coordinates: [ 0.858258000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 45 coordinates: [ 0.858258000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.858258000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 47 coordinates: [ 0.141742000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 48 coordinates: [ 0.141742000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.357708160000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.000000000000000, 0.357708160000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.642291840000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.000000000000000, 0.642291840000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 53 coordinates: [ 0.500000000000000, 0.857708160000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.500000000000000, 0.857708160000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.500000000000000, 0.142291840000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 56 coordinates: [ 0.500000000000000, 0.142291840000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 51 - symbol: Pb # 57 coordinates: [ 0.238808050000000, 0.598506440000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 57 - symbol: Pb # 58 coordinates: [ 0.238808050000000, 0.598506440000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 57 - symbol: Pb # 59 coordinates: [ 0.761191950000000, 0.401493560000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 59 - symbol: Pb # 60 coordinates: [ 0.761191950000000, 0.401493560000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 59 - symbol: Pb # 61 coordinates: [ 0.238808050000000, 0.401493560000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 62 coordinates: [ 0.238808050000000, 0.401493560000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 63 coordinates: [ 0.761191950000000, 0.598506440000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 63 - symbol: Pb # 64 coordinates: [ 0.761191950000000, 0.598506440000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 63 - symbol: Pb # 65 coordinates: [ 0.000000000000000, 0.895583990000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 66 coordinates: [ 0.000000000000000, 0.895583990000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 67 coordinates: [ 0.000000000000000, 0.104416010000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 68 coordinates: [ 0.000000000000000, 0.104416010000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 69 coordinates: [ 0.738808050000000, 0.098506440000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 57 - symbol: Pb # 70 coordinates: [ 0.738808050000000, 0.098506440000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 57 - symbol: Pb # 71 coordinates: [ 0.261191950000000, 0.901493560000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 59 - symbol: Pb # 72 coordinates: [ 0.261191950000000, 0.901493560000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 59 - symbol: Pb # 73 coordinates: [ 0.738808050000000, 0.901493560000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 74 coordinates: [ 0.738808050000000, 0.901493560000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 75 coordinates: [ 0.261191950000000, 0.098506440000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 63 - symbol: Pb # 76 coordinates: [ 0.261191950000000, 0.098506440000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 63 - symbol: Pb # 77 coordinates: [ 0.500000000000000, 0.395583990000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 78 coordinates: [ 0.500000000000000, 0.395583990000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 79 coordinates: [ 0.500000000000000, 0.604416010000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 80 coordinates: [ 0.500000000000000, 0.604416010000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 67displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2723399600000000, 0.1690525200000000, 0.0000000000000000 ] - [ -0.0011879000000000, 0.0007881600000000, 0.0000000000000000 ] - [ -0.0018315400000000, 0.0014855500000000, -0.0006908500000000 ] - [ -0.0018315400000000, 0.0014855500000000, 0.0006908500000000 ] - [ -0.0023518200000000, -0.0012145500000000, 0.0009880900000000 ] - [ -0.0023518200000000, -0.0012145500000000, -0.0009880900000000 ] - [ 0.0481930000000000, -0.0064563200000000, 0.0000000000000000 ] - [ -0.0005994400000000, 0.0000707400000000, 0.0000000000000000 ] - [ 0.0074979900000000, -0.0198665300000000, 0.0098381800000000 ] - [ -0.0007166800000000, 0.0011655600000000, -0.0005602700000000 ] - [ -0.0014307500000000, -0.0006034900000000, -0.0000891400000000 ] - [ -0.0008891500000000, -0.0009005300000000, -0.0005687700000000 ] - [ -0.0008891500000000, -0.0009005300000000, 0.0005687700000000 ] - [ -0.0014307500000000, -0.0006034900000000, 0.0000891400000000 ] - [ 0.0074979900000000, -0.0198665300000000, -0.0098381800000000 ] - [ -0.0007166800000000, 0.0011655600000000, 0.0005602700000000 ] - [ 0.0045457500000000, 0.0001726900000000, 0.0012494700000000 ] - [ 0.0017588900000000, 0.0018696000000000, -0.0008942100000000 ] - [ 0.0091947900000000, -0.0005154000000000, 0.0064178000000000 ] - [ 0.0014045000000000, -0.0012879600000000, -0.0013062400000000 ] - [ 0.0091947900000000, -0.0005154000000000, -0.0064178000000000 ] - [ 0.0014045000000000, -0.0012879600000000, 0.0013062400000000 ] - [ 0.0045457500000000, 0.0001726900000000, -0.0012494700000000 ] - [ 0.0017588900000000, 0.0018696000000000, 0.0008942100000000 ] - [ 0.0022412300000000, -0.0020689200000000, 0.0000000000000000 ] - [ 0.0008617900000000, -0.0006768200000000, 0.0000000000000000 ] - [ -0.0001250600000000, 0.0001483700000000, 0.0000796400000000 ] - [ -0.0001250600000000, 0.0001483700000000, -0.0000796400000000 ] - [ 0.0008535900000000, 0.0004477200000000, -0.0000300700000000 ] - [ 0.0008535900000000, 0.0004477200000000, 0.0000300700000000 ] - [ -0.0001629300000000, -0.0010294900000000, 0.0000000000000000 ] - [ -0.0005379600000000, -0.0005375700000000, 0.0000000000000000 ] - [ 0.0012837900000000, -0.0007352000000000, -0.0000744900000000 ] - [ 0.0001285400000000, -0.0000614100000000, -0.0000058800000000 ] - [ 0.0004353000000000, 0.0000153400000000, -0.0001308800000000 ] - [ 0.0003260200000000, -0.0002365000000000, -0.0003043900000000 ] - [ 0.0003260200000000, -0.0002365000000000, 0.0003043900000000 ] - [ 0.0004353000000000, 0.0000153400000000, 0.0001308800000000 ] - [ 0.0012837900000000, -0.0007352000000000, 0.0000744900000000 ] - [ 0.0001285400000000, -0.0000614100000000, 0.0000058800000000 ] - [ -0.0011642800000000, -0.0006195100000000, -0.0004601300000000 ] - [ -0.0016190700000000, -0.0010479700000000, -0.0006169900000000 ] - [ 0.0000313800000000, -0.0011339800000000, -0.0001286600000000 ] - [ 0.0010160300000000, -0.0007614600000000, 0.0006547200000000 ] - [ 0.0000313800000000, -0.0011339800000000, 0.0001286600000000 ] - [ 0.0010160300000000, -0.0007614600000000, -0.0006547200000000 ] - [ -0.0011642800000000, -0.0006195100000000, 0.0004601300000000 ] - [ -0.0016190700000000, -0.0010479700000000, 0.0006169900000000 ] - [ 0.0048151300000000, 0.0011212400000000, -0.0001383200000000 ] - [ 0.0048151300000000, 0.0011212400000000, 0.0001383200000000 ] - [ 0.2025916600000000, -0.1044525400000000, 0.0000000000000000 ] - [ 0.0019256100000000, -0.0025490600000000, 0.0000000000000000 ] - [ -0.0008679800000000, 0.0004712200000000, -0.0001438500000000 ] - [ -0.0008679800000000, 0.0004712200000000, 0.0001438500000000 ] - [ -0.0023803300000000, 0.0016571000000000, 0.0000000000000000 ] - [ -0.0004529100000000, -0.0001579900000000, 0.0000000000000000 ] - [ 0.0000144700000000, 0.0000216500000000, -0.0063523900000000 ] - [ 0.0000144700000000, 0.0000216500000000, 0.0063523900000000 ] - [ -0.0063077000000000, -0.0095664100000000, 0.0000000000000000 ] - [ 0.0007474900000000, -0.0009445400000000, 0.0000000000000000 ] - [ 0.0003884200000000, -0.0099055200000000, 0.0000000000000000 ] - [ 0.0000708700000000, -0.0002981100000000, 0.0000000000000000 ] - [ -0.0023546600000000, -0.0014206600000000, 0.0042961600000000 ] - [ -0.0023546600000000, -0.0014206600000000, -0.0042961600000000 ] - [ 0.0005718500000000, 0.0029456100000000, 0.0028142700000000 ] - [ 0.0005718500000000, 0.0029456100000000, -0.0028142700000000 ] - [ 0.0009472200000000, 0.0020609900000000, 0.0000000000000000 ] - [ 0.0001958500000000, 0.0011416600000000, 0.0000000000000000 ] - [ -0.0014373700000000, 0.0013594900000000, 0.0000691200000000 ] - [ -0.0014373700000000, 0.0013594900000000, -0.0000691200000000 ] - [ 0.0028878800000000, -0.0007553100000000, 0.0000000000000000 ] - [ 0.0013300100000000, -0.0013749600000000, 0.0000000000000000 ] - [ -0.0024926100000000, 0.0018068900000000, 0.0000000000000000 ] - [ -0.0012627600000000, -0.0010109600000000, 0.0000000000000000 ] - [ 0.0015319900000000, 0.0019097200000000, -0.0005537800000000 ] - [ 0.0015319900000000, 0.0019097200000000, 0.0005537800000000 ] - [ -0.0036399700000000, 0.0001354700000000, -0.0019658200000000 ] - [ -0.0036399700000000, 0.0001354700000000, 0.0019658200000000 ] - [ -0.0072714900000000, -0.0007192900000000, 0.0000000000000000 ] - [ -0.0013484400000000, 0.0001976100000000, 0.0000000000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2857571800000000, -0.1792762100000000, 0.0000000000000000 ] - [ 0.0016565100000000, -0.0010095900000000, 0.0000000000000000 ] - [ 0.0013777100000000, -0.0012673000000000, 0.0006920600000000 ] - [ 0.0013777100000000, -0.0012673000000000, -0.0006920600000000 ] - [ 0.0028259700000000, 0.0014565900000000, -0.0010126100000000 ] - [ 0.0028259700000000, 0.0014565900000000, 0.0010126100000000 ] - [ -0.0501866700000000, 0.0063688200000000, 0.0000000000000000 ] - [ 0.0001336800000000, -0.0002898500000000, 0.0000000000000000 ] - [ -0.0073403300000000, 0.0211091100000000, -0.0105431000000000 ] - [ 0.0007186900000000, -0.0001314000000000, -0.0000482100000000 ] - [ 0.0014357400000000, -0.0004202600000000, -0.0005190600000000 ] - [ 0.0008970600000000, -0.0001266600000000, -0.0000343300000000 ] - [ 0.0008970600000000, -0.0001266600000000, 0.0000343300000000 ] - [ 0.0014357400000000, -0.0004202600000000, 0.0005190600000000 ] - [ -0.0073403300000000, 0.0211091100000000, 0.0105431000000000 ] - [ 0.0007186900000000, -0.0001314000000000, 0.0000482100000000 ] - [ -0.0047718900000000, -0.0001791200000000, -0.0012708800000000 ] - [ -0.0019690300000000, -0.0018694500000000, 0.0008985400000000 ] - [ -0.0089095000000000, 0.0004673300000000, -0.0063765200000000 ] - [ -0.0012008100000000, 0.0012936400000000, 0.0013076300000000 ] - [ -0.0089095000000000, 0.0004673300000000, 0.0063765200000000 ] - [ -0.0012008100000000, 0.0012936400000000, -0.0013076300000000 ] - [ -0.0047718900000000, -0.0001791200000000, 0.0012708800000000 ] - [ -0.0019690300000000, -0.0018694500000000, -0.0008985400000000 ] - [ -0.0017636000000000, 0.0018374200000000, 0.0000000000000000 ] - [ -0.0003938900000000, 0.0004545300000000, 0.0000000000000000 ] - [ -0.0003427800000000, 0.0000728200000000, -0.0000782300000000 ] - [ -0.0003427800000000, 0.0000728200000000, 0.0000782300000000 ] - [ -0.0003849600000000, -0.0002257600000000, 0.0000310100000000 ] - [ -0.0003849600000000, -0.0002257600000000, -0.0000310100000000 ] - [ -0.0003045900000000, 0.0008022600000000, 0.0000000000000000 ] - [ 0.0000697200000000, 0.0003148700000000, 0.0000000000000000 ] - [ -0.0012791700000000, 0.0017574300000000, -0.0005320800000000 ] - [ -0.0001289200000000, 0.0010885900000000, -0.0005969000000000 ] - [ -0.0004358400000000, -0.0010436400000000, -0.0004730200000000 ] - [ -0.0003263900000000, -0.0007933600000000, -0.0003019900000000 ] - [ -0.0003263900000000, -0.0007933600000000, 0.0003019900000000 ] - [ -0.0004358400000000, -0.0010436400000000, 0.0004730200000000 ] - [ -0.0012791700000000, 0.0017574300000000, 0.0005320800000000 ] - [ -0.0001289200000000, 0.0010885900000000, 0.0005969000000000 ] - [ 0.0009498200000000, 0.0006180600000000, 0.0004572900000000 ] - [ 0.0014033600000000, 0.0010450000000000, 0.0006175200000000 ] - [ 0.0001798900000000, 0.0011332300000000, 0.0001309700000000 ] - [ -0.0008015100000000, 0.0007598300000000, -0.0006548900000000 ] - [ 0.0001798900000000, 0.0011332300000000, -0.0001309700000000 ] - [ -0.0008015100000000, 0.0007598300000000, 0.0006548900000000 ] - [ 0.0009498200000000, 0.0006180600000000, -0.0004572900000000 ] - [ 0.0014033600000000, 0.0010450000000000, -0.0006175200000000 ] - [ -0.0048579700000000, 0.0010830000000000, 0.0001504100000000 ] - [ -0.0048579700000000, 0.0010830000000000, -0.0001504100000000 ] - [ -0.2147286800000000, 0.1120619600000000, 0.0000000000000000 ] - [ -0.0019314100000000, 0.0003176700000000, 0.0000000000000000 ] - [ 0.0008676200000000, 0.0017571500000000, 0.0001407100000000 ] - [ 0.0008676200000000, 0.0017571500000000, -0.0001407100000000 ] - [ 0.0023674400000000, -0.0038650200000000, 0.0000000000000000 ] - [ 0.0004524600000000, -0.0020671700000000, 0.0000000000000000 ] - [ -0.0014009900000000, 0.0016065300000000, 0.0063816600000000 ] - [ -0.0014009900000000, 0.0016065300000000, -0.0063816600000000 ] - [ 0.0077501700000000, 0.0080291900000000, 0.0000000000000000 ] - [ 0.0006686000000000, -0.0006720400000000, 0.0000000000000000 ] - [ -0.0016219700000000, 0.0078570400000000, 0.0000000000000000 ] - [ -0.0014875700000000, -0.0013181600000000, 0.0000000000000000 ] - [ 0.0037707200000000, 0.0030398300000000, -0.0043301300000000 ] - [ 0.0037707200000000, 0.0030398300000000, 0.0043301300000000 ] - [ -0.0005723500000000, -0.0040803600000000, -0.0028198800000000 ] - [ -0.0005723500000000, -0.0040803600000000, 0.0028198800000000 ] - [ -0.0009427800000000, -0.0009220000000000, 0.0000000000000000 ] - [ -0.0001943100000000, -0.0000039900000000, 0.0000000000000000 ] - [ 0.0000112900000000, 0.0002630900000000, -0.0000741100000000 ] - [ 0.0000112900000000, 0.0002630900000000, 0.0000741100000000 ] - [ -0.0014591600000000, -0.0008611100000000, 0.0000000000000000 ] - [ 0.0000932900000000, -0.0002457200000000, 0.0000000000000000 ] - [ 0.0010655500000000, -0.0034213500000000, 0.0000000000000000 ] - [ -0.0001626800000000, -0.0006102800000000, 0.0000000000000000 ] - [ -0.0001052900000000, -0.0002841600000000, 0.0005466100000000 ] - [ -0.0001052900000000, -0.0002841600000000, -0.0005466100000000 ] - [ 0.0036485700000000, -0.0012717000000000, 0.0019513900000000 ] - [ 0.0036485700000000, -0.0012717000000000, -0.0019513900000000 ] - [ 0.0072919400000000, 0.0018613300000000, 0.0000000000000000 ] - [ 0.0013533400000000, 0.0009413200000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.1774397300000000, -0.2037760300000000, 0.0000000000000000 ] - [ 0.0011320800000000, -0.0009791300000000, 0.0000000000000000 ] - [ 0.0011361500000000, -0.0008024700000000, -0.0002667300000000 ] - [ 0.0011361500000000, -0.0008024700000000, 0.0002667300000000 ] - [ 0.0015656200000000, 0.0011500000000000, -0.0022775100000000 ] - [ 0.0015656200000000, 0.0011500000000000, 0.0022775100000000 ] - [ 0.0064040400000000, -0.0156168800000000, 0.0000000000000000 ] - [ -0.0004153000000000, -0.0006767000000000, 0.0000000000000000 ] - [ -0.0324119800000000, 0.0216605600000000, -0.0197135800000000 ] - [ 0.0002982700000000, -0.0002561000000000, 0.0000364800000000 ] - [ 0.0010798200000000, 0.0000900800000000, -0.0013954200000000 ] - [ 0.0006536800000000, 0.0003137600000000, 0.0007693300000000 ] - [ 0.0006536800000000, 0.0003137600000000, -0.0007693300000000 ] - [ 0.0010798200000000, 0.0000900800000000, 0.0013954200000000 ] - [ -0.0324119800000000, 0.0216605600000000, 0.0197135800000000 ] - [ 0.0002982700000000, -0.0002561000000000, -0.0000364800000000 ] - [ -0.0016873800000000, -0.0004282300000000, 0.0005704100000000 ] - [ -0.0011641100000000, -0.0014550700000000, 0.0004528600000000 ] - [ -0.0046436200000000, -0.0040036700000000, -0.0057471800000000 ] - [ 0.0002057800000000, -0.0005844500000000, 0.0003020300000000 ] - [ -0.0046436200000000, -0.0040036700000000, 0.0057471800000000 ] - [ 0.0002057800000000, -0.0005844500000000, -0.0003020300000000 ] - [ -0.0016873800000000, -0.0004282300000000, -0.0005704100000000 ] - [ -0.0011641100000000, -0.0014550700000000, -0.0004528600000000 ] - [ -0.0017141400000000, 0.0021732900000000, 0.0000000000000000 ] - [ -0.0003320400000000, 0.0004683200000000, 0.0000000000000000 ] - [ -0.0001939100000000, 0.0001655400000000, 0.0000270300000000 ] - [ -0.0001939100000000, 0.0001655400000000, -0.0000270300000000 ] - [ -0.0001040500000000, -0.0000030200000000, 0.0000312800000000 ] - [ -0.0001040500000000, -0.0000030200000000, -0.0000312800000000 ] - [ 0.0006803100000000, 0.0019612100000000, 0.0000000000000000 ] - [ 0.0001925200000000, 0.0004219600000000, 0.0000000000000000 ] - [ -0.0010442200000000, 0.0023167200000000, -0.0006663100000000 ] - [ -0.0000575300000000, 0.0011020000000000, -0.0006222000000000 ] - [ -0.0001259300000000, -0.0010494400000000, -0.0003496100000000 ] - [ -0.0001323800000000, -0.0007489600000000, -0.0003236600000000 ] - [ -0.0001323800000000, -0.0007489600000000, 0.0003236600000000 ] - [ -0.0001259300000000, -0.0010494400000000, 0.0003496100000000 ] - [ -0.0010442200000000, 0.0023167200000000, 0.0006663100000000 ] - [ -0.0000575300000000, 0.0011020000000000, 0.0006222000000000 ] - [ 0.0003488600000000, 0.0014461600000000, 0.0000257800000000 ] - [ 0.0014518700000000, 0.0013449800000000, 0.0007785200000000 ] - [ -0.0000204300000000, 0.0014068300000000, -0.0000629900000000 ] - [ -0.0009988300000000, 0.0010146500000000, -0.0007281300000000 ] - [ -0.0000204300000000, 0.0014068300000000, 0.0000629900000000 ] - [ -0.0009988300000000, 0.0010146500000000, 0.0007281300000000 ] - [ 0.0003488600000000, 0.0014461600000000, -0.0000257800000000 ] - [ 0.0014518700000000, 0.0013449800000000, -0.0007785200000000 ] - [ -0.0037449600000000, 0.0000363300000000, 0.0024373800000000 ] - [ -0.0037449600000000, 0.0000363300000000, -0.0024373800000000 ] - [ -0.1057248600000000, 0.1511520000000000, 0.0000000000000000 ] - [ -0.0008245100000000, 0.0007340500000000, 0.0000000000000000 ] - [ 0.0003503000000000, 0.0015879500000000, -0.0000159900000000 ] - [ 0.0003503000000000, 0.0015879500000000, 0.0000159900000000 ] - [ 0.0013774000000000, -0.0051692400000000, 0.0000000000000000 ] - [ 0.0002188300000000, -0.0021587700000000, 0.0000000000000000 ] - [ -0.0026003300000000, 0.0049405900000000, 0.0026671700000000 ] - [ -0.0026003300000000, 0.0049405900000000, -0.0026671700000000 ] - [ 0.0009949900000000, 0.0005008800000000, 0.0000000000000000 ] - [ 0.0004621700000000, -0.0005632300000000, 0.0000000000000000 ] - [ -0.0071770600000000, 0.0269616600000000, 0.0000000000000000 ] - [ -0.0005457700000000, -0.0007605000000000, 0.0000000000000000 ] - [ 0.0028923000000000, 0.0037591100000000, -0.0010555000000000 ] - [ 0.0028923000000000, 0.0037591100000000, 0.0010555000000000 ] - [ -0.0003767500000000, -0.0049185800000000, -0.0034660300000000 ] - [ -0.0003767500000000, -0.0049185800000000, 0.0034660300000000 ] - [ -0.0006099600000000, -0.0020618900000000, 0.0000000000000000 ] - [ -0.0000508300000000, -0.0004358800000000, 0.0000000000000000 ] - [ 0.0000167200000000, -0.0001395800000000, 0.0000711300000000 ] - [ 0.0000167200000000, -0.0001395800000000, -0.0000711300000000 ] - [ -0.0011650600000000, -0.0033686600000000, 0.0000000000000000 ] - [ 0.0001328800000000, -0.0004064500000000, 0.0000000000000000 ] - [ 0.0015448500000000, -0.0034706900000000, 0.0000000000000000 ] - [ -0.0001722700000000, -0.0005814000000000, 0.0000000000000000 ] - [ -0.0002319700000000, -0.0007504900000000, 0.0004774600000000 ] - [ -0.0002319700000000, -0.0007504900000000, -0.0004774600000000 ] - [ 0.0019677600000000, -0.0011063000000000, 0.0024912300000000 ] - [ 0.0019677600000000, -0.0011063000000000, -0.0024912300000000 ] - [ 0.0027965400000000, 0.0026319500000000, 0.0000000000000000 ] - [ 0.0004979100000000, 0.0008423600000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.1707885200000000, 0.2007152600000000, 0.0000000000000000 ] - [ -0.0006770000000000, 0.0007678600000000, 0.0000000000000000 ] - [ -0.0016051400000000, 0.0010299800000000, 0.0002629300000000 ] - [ -0.0016051400000000, 0.0010299800000000, -0.0002629300000000 ] - [ -0.0011165700000000, -0.0009351600000000, 0.0022998500000000 ] - [ -0.0011165700000000, -0.0009351600000000, -0.0022998500000000 ] - [ -0.0064098100000000, 0.0153672300000000, 0.0000000000000000 ] - [ -0.0000427100000000, 0.0004634100000000, 0.0000000000000000 ] - [ 0.0318416000000000, -0.0203337600000000, 0.0185702500000000 ] - [ -0.0003001000000000, 0.0012883500000000, -0.0006404700000000 ] - [ -0.0010893800000000, -0.0011216000000000, 0.0008044500000000 ] - [ -0.0006568600000000, -0.0013444700000000, -0.0013794800000000 ] - [ -0.0006568600000000, -0.0013444700000000, 0.0013794800000000 ] - [ -0.0010893800000000, -0.0011216000000000, -0.0008044500000000 ] - [ 0.0318416000000000, -0.0203337600000000, -0.0185702500000000 ] - [ -0.0003001000000000, 0.0012883500000000, 0.0006404700000000 ] - [ 0.0015082300000000, 0.0004350500000000, -0.0005506900000000 ] - [ 0.0009586900000000, 0.0014656000000000, -0.0004535300000000 ] - [ 0.0049258300000000, 0.0040345900000000, 0.0058186700000000 ] - [ -0.0000021700000000, 0.0005951500000000, -0.0003021500000000 ] - [ 0.0049258300000000, 0.0040345900000000, -0.0058186700000000 ] - [ -0.0000021700000000, 0.0005951500000000, 0.0003021500000000 ] - [ 0.0015082300000000, 0.0004350500000000, 0.0005506900000000 ] - [ 0.0009586900000000, 0.0014656000000000, 0.0004535300000000 ] - [ 0.0021829900000000, -0.0023991300000000, 0.0000000000000000 ] - [ 0.0007887600000000, -0.0006846600000000, 0.0000000000000000 ] - [ -0.0002583600000000, 0.0000476600000000, -0.0000268600000000 ] - [ -0.0002583600000000, 0.0000476600000000, 0.0000268600000000 ] - [ 0.0005593600000000, 0.0002172800000000, -0.0000308400000000 ] - [ 0.0005593600000000, 0.0002172800000000, 0.0000308400000000 ] - [ -0.0011409000000000, -0.0021894800000000, 0.0000000000000000 ] - [ -0.0006493400000000, -0.0006389300000000, 0.0000000000000000 ] - [ 0.0010547100000000, -0.0012984100000000, 0.0000640400000000 ] - [ 0.0000576200000000, -0.0000765800000000, 0.0000236000000000 ] - [ 0.0001266600000000, 0.0000243600000000, -0.0002509800000000 ] - [ 0.0001334900000000, -0.0002767900000000, -0.0002763200000000 ] - [ 0.0001334900000000, -0.0002767900000000, 0.0002763200000000 ] - [ 0.0001266600000000, 0.0000243600000000, 0.0002509800000000 ] - [ 0.0010547100000000, -0.0012984100000000, -0.0000640400000000 ] - [ 0.0000576200000000, -0.0000765800000000, -0.0000236000000000 ] - [ -0.0005588400000000, -0.0014511800000000, -0.0000231100000000 ] - [ -0.0016674200000000, -0.0013482000000000, -0.0007782100000000 ] - [ 0.0002295800000000, -0.0014075800000000, 0.0000639600000000 ] - [ 0.0012132400000000, -0.0010181900000000, 0.0007302400000000 ] - [ 0.0002295800000000, -0.0014075800000000, -0.0000639600000000 ] - [ 0.0012132400000000, -0.0010181900000000, -0.0007302400000000 ] - [ -0.0005588400000000, -0.0014511800000000, 0.0000231100000000 ] - [ -0.0016674200000000, -0.0013482000000000, 0.0007782100000000 ] - [ 0.0037708100000000, 0.0021861000000000, -0.0024592800000000 ] - [ 0.0037708100000000, 0.0021861000000000, 0.0024592800000000 ] - [ 0.0993253700000000, -0.1501488700000000, 0.0000000000000000 ] - [ 0.0008270700000000, -0.0029632800000000, 0.0000000000000000 ] - [ -0.0003514600000000, 0.0006434000000000, 0.0000182900000000 ] - [ -0.0003514600000000, 0.0006434000000000, -0.0000182900000000 ] - [ -0.0013946500000000, 0.0029689600000000, 0.0000000000000000 ] - [ -0.0002219000000000, -0.0000647300000000, 0.0000000000000000 ] - [ 0.0012081600000000, -0.0033591800000000, -0.0026563600000000 ] - [ 0.0012081600000000, -0.0033591800000000, 0.0026563600000000 ] - [ 0.0003800200000000, -0.0022034300000000, 0.0000000000000000 ] - [ 0.0009582800000000, -0.0010544000000000, 0.0000000000000000 ] - [ 0.0065070200000000, -0.0295393600000000, 0.0000000000000000 ] - [ -0.0008770400000000, -0.0008556800000000, 0.0000000000000000 ] - [ -0.0014786400000000, -0.0021377700000000, 0.0010824600000000 ] - [ -0.0014786400000000, -0.0021377700000000, -0.0010824600000000 ] - [ 0.0003717200000000, 0.0037791900000000, 0.0034590800000000 ] - [ 0.0003717200000000, 0.0037791900000000, -0.0034590800000000 ] - [ 0.0006160500000000, 0.0032085400000000, 0.0000000000000000 ] - [ 0.0000546900000000, 0.0015778100000000, 0.0000000000000000 ] - [ -0.0014369400000000, 0.0017608300000000, -0.0000754600000000 ] - [ -0.0014369400000000, 0.0017608300000000, 0.0000754600000000 ] - [ 0.0025870500000000, 0.0017711600000000, 0.0000000000000000 ] - [ 0.0012882700000000, -0.0012117900000000, 0.0000000000000000 ] - [ -0.0029614000000000, 0.0018619500000000, 0.0000000000000000 ] - [ -0.0012491700000000, -0.0010348000000000, 0.0000000000000000 ] - [ 0.0016549000000000, 0.0023790900000000, -0.0004834700000000 ] - [ 0.0016549000000000, 0.0023790900000000, 0.0004834700000000 ] - [ -0.0019847500000000, -0.0000246500000000, -0.0025061700000000 ] - [ -0.0019847500000000, -0.0000246500000000, 0.0025061700000000 ] - [ -0.0028212700000000, -0.0015142100000000, 0.0000000000000000 ] - [ -0.0004978300000000, 0.0002943100000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001443900000000, -0.0001337400000000, -0.0541776400000000 ] - [ 0.0002203700000000, -0.0001021100000000, 0.0009473000000000 ] - [ -0.0009286100000000, -0.0001509700000000, 0.0001574400000000 ] - [ 0.0004526900000000, 0.0003790500000000, 0.0001624100000000 ] - [ -0.0007814000000000, -0.0021951700000000, 0.0017697400000000 ] - [ 0.0012207100000000, 0.0023828600000000, 0.0017444200000000 ] - [ -0.0001178900000000, -0.0001249300000000, -0.0126222800000000 ] - [ -0.0002321200000000, -0.0001069700000000, 0.0005188600000000 ] - [ 0.0232563100000000, -0.0274602000000000, 0.0007205800000000 ] - [ -0.0002262300000000, 0.0001961600000000, 0.0009341900000000 ] - [ -0.0003063100000000, -0.0012720100000000, -0.0007511600000000 ] - [ 0.0005331200000000, 0.0003770900000000, 0.0004305700000000 ] - [ -0.0005433700000000, -0.0014100300000000, 0.0010299200000000 ] - [ 0.0002945100000000, 0.0002434600000000, -0.0001579000000000 ] - [ -0.0233762200000000, 0.0287780300000000, 0.0013208600000000 ] - [ 0.0002187900000000, 0.0008375900000000, 0.0015317600000000 ] - [ -0.0005303700000000, -0.0000533900000000, -0.0008292600000000 ] - [ -0.0001194300000000, -0.0001681800000000, 0.0008767700000000 ] - [ 0.0028892200000000, -0.0025964700000000, -0.0009531200000000 ] - [ -0.0014915000000000, 0.0023645100000000, 0.0024429400000000 ] - [ -0.0026394700000000, 0.0026110100000000, -0.0009793300000000 ] - [ 0.0017276800000000, -0.0023912900000000, 0.0024597100000000 ] - [ 0.0003430600000000, 0.0000605800000000, -0.0008418700000000 ] - [ -0.0000812000000000, 0.0001802600000000, 0.0008885000000000 ] - [ 0.0002357500000000, -0.0001146500000000, -0.0001980600000000 ] - [ 0.0002295600000000, -0.0001094200000000, 0.0002298500000000 ] - [ -0.0001475200000000, 0.0001342800000000, -0.0000051100000000 ] - [ -0.0003064100000000, 0.0000801800000000, -0.0000043500000000 ] - [ 0.0002606200000000, 0.0001396600000000, -0.0000131300000000 ] - [ 0.0001998700000000, 0.0000769400000000, -0.0000125100000000 ] - [ -0.0002309600000000, -0.0001147500000000, -0.0001897200000000 ] - [ -0.0002290000000000, -0.0001086800000000, 0.0002303000000000 ] - [ 0.0000025100000000, 0.0006811800000000, -0.0006290700000000 ] - [ 0.0000000800000000, 0.0002798200000000, 0.0000911700000000 ] - [ 0.0001061400000000, -0.0004379800000000, -0.0004556300000000 ] - [ -0.0001172600000000, -0.0006149300000000, -0.0001562900000000 ] - [ 0.0001217200000000, -0.0004046800000000, 0.0004341300000000 ] - [ -0.0001027400000000, -0.0005845900000000, 0.0001399400000000 ] - [ 0.0000075100000000, 0.0003328800000000, -0.0000358200000000 ] - [ 0.0000008000000000, 0.0007417000000000, 0.0006845100000000 ] - [ -0.0004745200000000, -0.0002627300000000, -0.0006820100000000 ] - [ 0.0006077900000000, 0.0005362800000000, 0.0009546400000000 ] - [ -0.0003066700000000, 0.0003332900000000, -0.0005916300000000 ] - [ 0.0007399200000000, -0.0004495800000000, 0.0008440300000000 ] - [ 0.0005192100000000, -0.0003390900000000, -0.0005931200000000 ] - [ -0.0005189300000000, 0.0004428000000000, 0.0008378000000000 ] - [ 0.0002559900000000, 0.0002532400000000, -0.0006821200000000 ] - [ -0.0008343400000000, -0.0005444000000000, 0.0009602400000000 ] - [ 0.0028965400000000, 0.0039823100000000, -0.0004414200000000 ] - [ -0.0028460700000000, -0.0017422900000000, -0.0004374200000000 ] - [ 0.0004494800000000, -0.0014552300000000, 0.0678591200000000 ] - [ 0.0000113800000000, -0.0011222200000000, -0.0022793000000000 ] - [ -0.0001478100000000, 0.0008618900000000, 0.0000340000000000 ] - [ 0.0001422200000000, 0.0013634000000000, 0.0000268000000000 ] - [ -0.0000077600000000, -0.0011023400000000, 0.0006261700000000 ] - [ -0.0000026800000000, -0.0011122400000000, -0.0006749000000000 ] - [ -0.0050688300000000, 0.0032844700000000, -0.0044107000000000 ] - [ 0.0036455100000000, -0.0016431600000000, -0.0044165100000000 ] - [ 0.0006833700000000, -0.0008402100000000, 0.0007970600000000 ] - [ 0.0007085200000000, -0.0008079100000000, -0.0009381300000000 ] - [ -0.0007782200000000, -0.0007079100000000, 0.0017834800000000 ] - [ -0.0007029900000000, -0.0008043400000000, -0.0021870200000000 ] - [ 0.0019609700000000, 0.0014555400000000, -0.0003571600000000 ] - [ -0.0005688900000000, 0.0001373700000000, -0.0003901800000000 ] - [ -0.0000641000000000, -0.0033828100000000, -0.0017893100000000 ] - [ 0.0000654700000000, 0.0022815900000000, -0.0018067100000000 ] - [ 0.0000029800000000, 0.0005704000000000, 0.0009602700000000 ] - [ 0.0000013000000000, 0.0005670600000000, -0.0009656300000000 ] - [ -0.0005578600000000, 0.0008378200000000, 0.0000347500000000 ] - [ -0.0008567100000000, 0.0007761600000000, 0.0000367400000000 ] - [ 0.0007119200000000, -0.0007974300000000, 0.0011631500000000 ] - [ 0.0007082400000000, -0.0008093200000000, -0.0008372200000000 ] - [ -0.0007081600000000, -0.0007968100000000, 0.0013475300000000 ] - [ -0.0007085500000000, -0.0008080900000000, -0.0006719500000000 ] - [ 0.0005769300000000, 0.0008256500000000, 0.0000758700000000 ] - [ 0.0008433900000000, 0.0008013900000000, 0.0000799900000000 ] - [ -0.0009064900000000, -0.0001110700000000, -0.0001153900000000 ] - [ 0.0008827800000000, -0.0010146300000000, -0.0001132400000000 ] - [ -0.0000151600000000, 0.0005581600000000, 0.0018068500000000 ] - [ -0.0000077800000000, 0.0005629000000000, -0.0015810800000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0076562600000000, -0.0324050800000000, 0.0234030800000000 ] - [ -0.0004882700000000, 0.0001915300000000, -0.0002250400000000 ] - [ -0.0011219900000000, 0.0007670700000000, -0.0005399000000000 ] - [ -0.0016636800000000, 0.0011945400000000, 0.0003030400000000 ] - [ -0.0006659600000000, -0.0005453600000000, 0.0005371400000000 ] - [ -0.0012032700000000, -0.0009753100000000, -0.0002976200000000 ] - [ 0.0071792900000000, 0.0318427400000000, -0.0232299100000000 ] - [ -0.0009481800000000, -0.0004084100000000, 0.0002193000000000 ] - [ -0.0630273200000000, 0.0003409100000000, 0.0003816100000000 ] - [ -0.0003351800000000, 0.0005137800000000, -0.0003032100000000 ] - [ -0.0006037600000000, -0.0005060800000000, -0.0002920500000000 ] - [ -0.0006037200000000, -0.0005114100000000, -0.0002974100000000 ] - [ -0.0005407200000000, -0.0005086900000000, 0.0002933700000000 ] - [ -0.0007904100000000, -0.0005125000000000, 0.0003002500000000 ] - [ -0.0152802000000000, 0.0005581300000000, 0.0001951800000000 ] - [ -0.0004604100000000, 0.0005076800000000, 0.0002902400000000 ] - [ 0.0016781000000000, 0.0001994100000000, -0.0001412300000000 ] - [ 0.0003664500000000, 0.0001018100000000, 0.0000270900000000 ] - [ 0.0019768700000000, 0.0004933500000000, 0.0011477800000000 ] - [ 0.0023213100000000, -0.0025467000000000, -0.0024676300000000 ] - [ 0.0018813500000000, -0.0001994100000000, 0.0001592200000000 ] - [ 0.0005705500000000, -0.0000930300000000, -0.0000436100000000 ] - [ 0.0017761200000000, -0.0004883100000000, -0.0011491000000000 ] - [ 0.0020931100000000, 0.0025196900000000, 0.0024414300000000 ] - [ 0.0015088100000000, -0.0011534000000000, -0.0000020700000000 ] - [ 0.0003560200000000, -0.0001651500000000, -0.0000013000000000 ] - [ 0.0000986700000000, -0.0000248800000000, 0.0001202100000000 ] - [ 0.0002069000000000, -0.0000180100000000, -0.0001045900000000 ] - [ 0.0005514200000000, 0.0002384600000000, -0.0001182800000000 ] - [ 0.0006613500000000, 0.0002318500000000, 0.0001049100000000 ] - [ 0.0010561000000000, 0.0009458900000000, 0.0000026400000000 ] - [ -0.0000969600000000, -0.0000492300000000, -0.0000011500000000 ] - [ 0.0007698800000000, 0.0005114300000000, -0.0002948100000000 ] - [ 0.0001190800000000, 0.0005130100000000, -0.0002996700000000 ] - [ 0.0004136400000000, -0.0005109300000000, -0.0002929600000000 ] - [ 0.0004136300000000, -0.0005070200000000, -0.0002920300000000 ] - [ 0.0001413400000000, -0.0005083900000000, 0.0002913400000000 ] - [ 0.0005890500000000, -0.0005097300000000, 0.0002941400000000 ] - [ 0.0007198000000000, 0.0005148600000000, 0.0003011500000000 ] - [ 0.0001430000000000, 0.0005093300000000, 0.0002938200000000 ] - [ -0.0007141700000000, 0.0005801900000000, -0.0006847900000000 ] - [ -0.0002565100000000, -0.0000531300000000, 0.0001056700000000 ] - [ -0.0007198000000000, -0.0005723600000000, -0.0005451800000000 ] - [ -0.0002342900000000, 0.0002510400000000, -0.0001330500000000 ] - [ -0.0005066100000000, -0.0005733600000000, 0.0006890000000000 ] - [ -0.0000374700000000, 0.0000472000000000, -0.0001162500000000 ] - [ -0.0009397400000000, 0.0005715600000000, 0.0005555700000000 ] - [ -0.0004230800000000, -0.0002393400000000, 0.0001164600000000 ] - [ 0.0024440900000000, 0.0011089400000000, 0.0000019100000000 ] - [ 0.0031383700000000, 0.0011137900000000, -0.0000029900000000 ] - [ 0.0703716900000000, -0.0005796600000000, -0.0007669900000000 ] - [ 0.0015218600000000, -0.0011207200000000, 0.0000105400000000 ] - [ -0.0007266000000000, 0.0011188600000000, 0.0000000400000000 ] - [ -0.0010614500000000, 0.0011168200000000, -0.0000004100000000 ] - [ -0.0024849400000000, -0.0011225600000000, -0.0000030300000000 ] - [ -0.0003289900000000, -0.0011188000000000, 0.0000024900000000 ] - [ -0.0011115100000000, 0.0004797200000000, -0.0017563400000000 ] - [ -0.0023877200000000, 0.0041552300000000, 0.0024759700000000 ] - [ -0.0029989500000000, -0.0043443500000000, -0.0006427500000000 ] - [ 0.0012213800000000, -0.0010638100000000, -0.0005644900000000 ] - [ -0.0044011100000000, 0.0026781700000000, 0.0006400100000000 ] - [ -0.0001965900000000, -0.0005612000000000, 0.0005762700000000 ] - [ 0.0002865900000000, 0.0011300600000000, 0.0017805800000000 ] - [ -0.0009735800000000, -0.0025006200000000, -0.0024933700000000 ] - [ 0.0004422100000000, -0.0005491700000000, 0.0000113000000000 ] - [ 0.0004289900000000, -0.0006140600000000, 0.0000384500000000 ] - [ 0.0008475000000000, 0.0005663800000000, -0.0000045600000000 ] - [ 0.0001128200000000, 0.0005707600000000, 0.0000050100000000 ] - [ -0.0007838400000000, 0.0007860300000000, 0.0002777600000000 ] - [ -0.0007601200000000, 0.0007885000000000, -0.0003781100000000 ] - [ 0.0002673800000000, -0.0033772700000000, -0.0006846300000000 ] - [ 0.0007609400000000, -0.0009621800000000, -0.0000018400000000 ] - [ -0.0011532300000000, 0.0017374900000000, 0.0006665300000000 ] - [ -0.0006593400000000, -0.0006621500000000, 0.0000113400000000 ] - [ 0.0006389100000000, 0.0008384800000000, -0.0002790500000000 ] - [ 0.0006551000000000, 0.0008290000000000, 0.0003796500000000 ] - [ -0.0011601600000000, -0.0005752800000000, 0.0000036700000000 ] - [ -0.0018756400000000, -0.0005691800000000, -0.0000062400000000 ] - [ -0.0024261600000000, 0.0005733500000000, -0.0000054900000000 ] - [ -0.0012342800000000, 0.0005692000000000, 0.0000079600000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0200226600000000, 0.0207464500000000, -0.0278534900000000 ] - [ 0.0008730400000000, -0.0008764600000000, -0.0003219800000000 ] - [ -0.0006079900000000, 0.0009350700000000, -0.0008923400000000 ] - [ -0.0003184300000000, 0.0007165100000000, 0.0007592700000000 ] - [ 0.0006079900000000, 0.0009350700000000, -0.0008923400000000 ] - [ 0.0003184300000000, 0.0007165100000000, 0.0007592700000000 ] - [ 0.0200226600000000, 0.0207464500000000, -0.0278534900000000 ] - [ -0.0008730400000000, -0.0008764600000000, -0.0003219800000000 ] - [ 0.0000000000000000, -0.1868053200000000, 0.1780370700000000 ] - [ 0.0000000000000000, -0.0000533600000000, -0.0008095200000000 ] - [ 0.0000000000000000, 0.0005405500000000, -0.0004181000000000 ] - [ 0.0000000000000000, 0.0005354100000000, 0.0004553700000000 ] - [ 0.0000000000000000, 0.0006528300000000, -0.0006497100000000 ] - [ 0.0000000000000000, 0.0005065300000000, 0.0006293000000000 ] - [ 0.0000000000000000, -0.0137716100000000, 0.0138604600000000 ] - [ 0.0000000000000000, -0.0010422900000000, -0.0009826300000000 ] - [ 0.0007135100000000, -0.0006382700000000, 0.0017390900000000 ] - [ 0.0000657200000000, 0.0001998400000000, -0.0008007700000000 ] - [ -0.0017259900000000, -0.0001177900000000, -0.0016191500000000 ] - [ 0.0001279100000000, 0.0000389800000000, 0.0002121800000000 ] - [ -0.0007135100000000, -0.0006382700000000, 0.0017390900000000 ] - [ -0.0000657200000000, 0.0001998400000000, -0.0008007700000000 ] - [ 0.0017259900000000, -0.0001177900000000, -0.0016191500000000 ] - [ -0.0001279100000000, 0.0000389800000000, 0.0002121800000000 ] - [ -0.0010248300000000, 0.0017086200000000, 0.0001747500000000 ] - [ -0.0003525400000000, 0.0004849100000000, -0.0002319300000000 ] - [ 0.0000586900000000, -0.0001326300000000, 0.0001067400000000 ] - [ 0.0003093300000000, -0.0004346400000000, -0.0000743200000000 ] - [ -0.0000586900000000, -0.0001326300000000, 0.0001067400000000 ] - [ -0.0003093300000000, -0.0004346400000000, -0.0000743200000000 ] - [ 0.0010248300000000, 0.0017086200000000, 0.0001747500000000 ] - [ 0.0003525400000000, 0.0004849100000000, -0.0002319300000000 ] - [ 0.0000000000000000, 0.0018507300000000, -0.0005636500000000 ] - [ 0.0000000000000000, 0.0013636300000000, -0.0008309400000000 ] - [ 0.0000000000000000, -0.0012357500000000, -0.0001476200000000 ] - [ 0.0000000000000000, -0.0012369300000000, -0.0006447300000000 ] - [ 0.0000000000000000, -0.0010426000000000, 0.0003719200000000 ] - [ 0.0000000000000000, -0.0014292700000000, 0.0004446300000000 ] - [ 0.0000000000000000, 0.0019225500000000, 0.0009844500000000 ] - [ 0.0000000000000000, 0.0011500900000000, 0.0003123900000000 ] - [ 0.0012635700000000, 0.0021634600000000, 0.0005417500000000 ] - [ -0.0000767700000000, 0.0000821700000000, -0.0004712200000000 ] - [ 0.0003529100000000, 0.0007418400000000, 0.0011030600000000 ] - [ -0.0032502700000000, 0.0024717100000000, -0.0028285000000000 ] - [ -0.0012635700000000, 0.0021634600000000, 0.0005417500000000 ] - [ 0.0000767700000000, 0.0000821700000000, -0.0004712200000000 ] - [ -0.0003529100000000, 0.0007418400000000, 0.0011030600000000 ] - [ 0.0032502700000000, 0.0024717100000000, -0.0028285000000000 ] - [ 0.0000000000000000, -0.0012264600000000, 0.0012617000000000 ] - [ 0.0000000000000000, -0.0013423600000000, -0.0013590800000000 ] - [ 0.0000000000000000, 0.1633116400000000, -0.1295334100000000 ] - [ 0.0000000000000000, 0.0007678400000000, 0.0014192800000000 ] - [ 0.0000000000000000, 0.0020052900000000, -0.0001838600000000 ] - [ 0.0000000000000000, 0.0026875000000000, 0.0002284500000000 ] - [ 0.0000000000000000, -0.0040333800000000, -0.0003824000000000 ] - [ 0.0000000000000000, -0.0024444600000000, 0.0003430800000000 ] - [ -0.0001856600000000, 0.0018562200000000, 0.0030425000000000 ] - [ -0.0012161400000000, 0.0027848700000000, -0.0019464800000000 ] - [ -0.0042502800000000, -0.0067507600000000, -0.0012592100000000 ] - [ 0.0009975000000000, -0.0010955400000000, 0.0002226700000000 ] - [ 0.0042502800000000, -0.0067507600000000, -0.0012592100000000 ] - [ -0.0009975000000000, -0.0010955400000000, 0.0002226700000000 ] - [ 0.0001856600000000, 0.0018562200000000, 0.0030425000000000 ] - [ 0.0012161400000000, 0.0027848700000000, -0.0019464800000000 ] - [ 0.0000000000000000, 0.0001620400000000, -0.0006886100000000 ] - [ 0.0000000000000000, -0.0021494000000000, 0.0019005000000000 ] - [ 0.0000000000000000, -0.0021155200000000, -0.0012104500000000 ] - [ 0.0000000000000000, -0.0006981300000000, 0.0012168000000000 ] - [ -0.0002213000000000, -0.0000413400000000, -0.0001999700000000 ] - [ 0.0006366500000000, -0.0005301400000000, -0.0000450000000000 ] - [ -0.0022624400000000, -0.0028103700000000, -0.0019600600000000 ] - [ -0.0001102900000000, -0.0000581300000000, 0.0010453100000000 ] - [ 0.0022624400000000, -0.0028103700000000, -0.0019600600000000 ] - [ 0.0001102900000000, -0.0000581300000000, 0.0010453100000000 ] - [ 0.0002213000000000, -0.0000413400000000, -0.0001999700000000 ] - [ -0.0006366500000000, -0.0005301400000000, -0.0000450000000000 ] - [ 0.0000000000000000, -0.0017223300000000, 0.0014592900000000 ] - [ 0.0000000000000000, -0.0015805700000000, -0.0011236300000000 ] - [ 0.0000000000000000, 0.0021874200000000, -0.0005603600000000 ] - [ 0.0000000000000000, 0.0013965100000000, 0.0002782000000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0209693200000000, -0.0212530300000000, 0.0283910900000000 ] - [ -0.0004141500000000, 0.0006623000000000, 0.0003204000000000 ] - [ 0.0001559000000000, -0.0007199600000000, 0.0008950200000000 ] - [ -0.0001443000000000, -0.0004922800000000, -0.0007584500000000 ] - [ -0.0001559000000000, -0.0007199600000000, 0.0008950200000000 ] - [ 0.0001443000000000, -0.0004922800000000, -0.0007584500000000 ] - [ -0.0209693200000000, -0.0212530300000000, 0.0283910900000000 ] - [ 0.0004141500000000, 0.0006623000000000, 0.0003204000000000 ] - [ 0.0000000000000000, 0.1913043700000000, -0.1864224000000000 ] - [ 0.0000000000000000, 0.0010753700000000, 0.0002133200000000 ] - [ 0.0000000000000000, -0.0015473600000000, -0.0001559300000000 ] - [ 0.0000000000000000, -0.0015520000000000, -0.0010453700000000 ] - [ 0.0000000000000000, -0.0016679400000000, 0.0012348300000000 ] - [ 0.0000000000000000, -0.0015210200000000, -0.0000444900000000 ] - [ 0.0000000000000000, 0.0148788000000000, -0.0136720800000000 ] - [ 0.0000000000000000, 0.0020534800000000, 0.0015595900000000 ] - [ -0.0009238200000000, 0.0006410000000000, -0.0017426200000000 ] - [ -0.0002719100000000, -0.0001922900000000, 0.0007968200000000 ] - [ 0.0019464600000000, 0.0001182100000000, 0.0016294700000000 ] - [ 0.0000801500000000, -0.0000311400000000, -0.0002084000000000 ] - [ 0.0009238200000000, 0.0006410000000000, -0.0017426200000000 ] - [ 0.0002719100000000, -0.0001922900000000, 0.0007968200000000 ] - [ -0.0019464600000000, 0.0001182100000000, 0.0016294700000000 ] - [ -0.0000801500000000, -0.0000311400000000, -0.0002084000000000 ] - [ 0.0014778800000000, -0.0019124400000000, -0.0001746100000000 ] - [ 0.0008074800000000, -0.0006985300000000, 0.0002303400000000 ] - [ -0.0005111100000000, 0.0003449900000000, -0.0001030800000000 ] - [ -0.0007620200000000, 0.0006444200000000, 0.0000720400000000 ] - [ 0.0005111100000000, 0.0003449900000000, -0.0001030800000000 ] - [ 0.0007620200000000, 0.0006444200000000, 0.0000720400000000 ] - [ -0.0014778800000000, -0.0019124400000000, -0.0001746100000000 ] - [ -0.0008074800000000, -0.0006985300000000, 0.0002303400000000 ] - [ 0.0000000000000000, -0.0008283300000000, -0.0000236800000000 ] - [ 0.0000000000000000, -0.0003442700000000, 0.0002431100000000 ] - [ 0.0000000000000000, 0.0002204300000000, -0.0004273900000000 ] - [ 0.0000000000000000, 0.0002207500000000, 0.0000627500000000 ] - [ 0.0000000000000000, 0.0000287000000000, 0.0002090200000000 ] - [ 0.0000000000000000, 0.0004111400000000, 0.0001338100000000 ] - [ 0.0000000000000000, -0.0008979700000000, -0.0003908200000000 ] - [ 0.0000000000000000, -0.0001336200000000, 0.0002667200000000 ] - [ -0.0014604200000000, -0.0021246100000000, -0.0005572900000000 ] - [ -0.0001441500000000, -0.0000879200000000, 0.0004662300000000 ] - [ -0.0001370200000000, -0.0007414100000000, -0.0010861400000000 ] - [ 0.0034603300000000, -0.0024741200000000, 0.0028169000000000 ] - [ 0.0014604200000000, -0.0021246100000000, -0.0005572900000000 ] - [ 0.0001441500000000, -0.0000879200000000, 0.0004662300000000 ] - [ 0.0001370200000000, -0.0007414100000000, -0.0010861400000000 ] - [ -0.0034603300000000, -0.0024741200000000, 0.0028169000000000 ] - [ 0.0000000000000000, 0.0034533400000000, -0.0012657300000000 ] - [ 0.0000000000000000, 0.0035605100000000, 0.0013624100000000 ] - [ 0.0000000000000000, -0.1686795700000000, 0.1367223200000000 ] - [ 0.0000000000000000, -0.0030003600000000, -0.0014065000000000 ] - [ 0.0000000000000000, 0.0002297900000000, 0.0001758000000000 ] - [ 0.0000000000000000, -0.0004436000000000, -0.0002220300000000 ] - [ 0.0000000000000000, 0.0017892700000000, 0.0003787200000000 ] - [ 0.0000000000000000, 0.0002137000000000, -0.0003394200000000 ] - [ -0.0012185700000000, -0.0002522100000000, -0.0030488800000000 ] - [ -0.0001749300000000, -0.0011746800000000, 0.0019292800000000 ] - [ 0.0056733600000000, 0.0051462100000000, 0.0012695100000000 ] - [ 0.0004246600000000, -0.0005263100000000, -0.0002206700000000 ] - [ -0.0056733600000000, 0.0051462100000000, 0.0012695100000000 ] - [ -0.0004246600000000, -0.0005263100000000, -0.0002206700000000 ] - [ 0.0012185700000000, -0.0002522100000000, -0.0030488800000000 ] - [ 0.0001749300000000, -0.0011746800000000, 0.0019292800000000 ] - [ 0.0000000000000000, -0.0012558400000000, 0.0007043900000000 ] - [ 0.0000000000000000, 0.0010368000000000, -0.0019065400000000 ] - [ 0.0000000000000000, 0.0032408700000000, 0.0011900000000000 ] - [ 0.0000000000000000, 0.0018432500000000, -0.0012136000000000 ] - [ -0.0012010300000000, 0.0016630500000000, 0.0001930000000000 ] - [ -0.0020495600000000, 0.0021467300000000, 0.0000674800000000 ] - [ 0.0036559700000000, 0.0011739800000000, 0.0019320700000000 ] - [ 0.0015332800000000, -0.0015637000000000, -0.0010432400000000 ] - [ -0.0036559700000000, 0.0011739800000000, 0.0019320700000000 ] - [ -0.0015332800000000, -0.0015637000000000, -0.0010432400000000 ] - [ 0.0012010300000000, 0.0016630500000000, 0.0001930000000000 ] - [ 0.0020495600000000, 0.0021467300000000, 0.0000674800000000 ] - [ 0.0000000000000000, 0.0005758100000000, -0.0014661900000000 ] - [ 0.0000000000000000, 0.0004347800000000, 0.0011280700000000 ] - [ 0.0000000000000000, -0.0010409400000000, 0.0005621500000000 ] - [ 0.0000000000000000, -0.0002508400000000, -0.0002774200000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0104304800000000, -0.0192816100000000, 0.0009304500000000 ] - [ -0.0000144900000000, 0.0002232500000000, 0.0012326600000000 ] - [ 0.0000312200000000, -0.0009653700000000, 0.0007270500000000 ] - [ -0.0004556000000000, 0.0012081200000000, -0.0004534000000000 ] - [ -0.0000312200000000, -0.0009653700000000, 0.0007270500000000 ] - [ 0.0004556000000000, 0.0012081200000000, -0.0004534000000000 ] - [ -0.0104304800000000, -0.0192816100000000, 0.0009304500000000 ] - [ 0.0000144900000000, 0.0002232500000000, 0.0012326600000000 ] - [ 0.0000000000000000, 0.1888854900000000, -0.3368917700000000 ] - [ 0.0000000000000000, -0.0000023300000000, 0.0025713500000000 ] - [ 0.0000000000000000, -0.0012590800000000, -0.0002746700000000 ] - [ 0.0000000000000000, -0.0003809800000000, -0.0002757200000000 ] - [ 0.0000000000000000, -0.0014525800000000, 0.0014666800000000 ] - [ 0.0000000000000000, -0.0001763800000000, -0.0008249400000000 ] - [ 0.0000000000000000, -0.0133585900000000, 0.0494882000000000 ] - [ 0.0000000000000000, 0.0017796500000000, 0.0033497000000000 ] - [ -0.0002929500000000, 0.0017269400000000, -0.0035646800000000 ] - [ -0.0009273200000000, -0.0012776400000000, 0.0025897600000000 ] - [ 0.0013410000000000, -0.0002641600000000, -0.0000228300000000 ] - [ -0.0015673700000000, 0.0028515800000000, 0.0031131800000000 ] - [ 0.0002929500000000, 0.0017269400000000, -0.0035646800000000 ] - [ 0.0009273200000000, -0.0012776400000000, 0.0025897600000000 ] - [ -0.0013410000000000, -0.0002641600000000, -0.0000228300000000 ] - [ 0.0015673700000000, 0.0028515800000000, 0.0031131800000000 ] - [ 0.0004712300000000, -0.0004836300000000, -0.0003336100000000 ] - [ 0.0005299100000000, -0.0004323700000000, 0.0003878900000000 ] - [ -0.0002375800000000, 0.0001364200000000, 0.0001370000000000 ] - [ -0.0004110500000000, 0.0001626600000000, -0.0001555500000000 ] - [ 0.0002375800000000, 0.0001364200000000, 0.0001370000000000 ] - [ 0.0004110500000000, 0.0001626600000000, -0.0001555500000000 ] - [ -0.0004712300000000, -0.0004836300000000, -0.0003336100000000 ] - [ -0.0005299100000000, -0.0004323700000000, 0.0003878900000000 ] - [ 0.0000000000000000, 0.0002348400000000, -0.0008303200000000 ] - [ 0.0000000000000000, -0.0000275000000000, 0.0004099100000000 ] - [ 0.0000000000000000, -0.0001546300000000, -0.0002375000000000 ] - [ 0.0000000000000000, -0.0006414300000000, -0.0002264700000000 ] - [ 0.0000000000000000, -0.0004240800000000, 0.0007907000000000 ] - [ 0.0000000000000000, -0.0003516700000000, -0.0002931600000000 ] - [ 0.0000000000000000, -0.0001805200000000, -0.0001804900000000 ] - [ 0.0000000000000000, 0.0004842300000000, 0.0005953200000000 ] - [ -0.0015972500000000, -0.0011291000000000, -0.0023516600000000 ] - [ 0.0010319500000000, 0.0006935800000000, 0.0019844500000000 ] - [ -0.0007130400000000, 0.0005506900000000, -0.0010775200000000 ] - [ 0.0036494200000000, -0.0024996200000000, 0.0031409100000000 ] - [ 0.0015972500000000, -0.0011291000000000, -0.0023516600000000 ] - [ -0.0010319500000000, 0.0006935800000000, 0.0019844500000000 ] - [ 0.0007130400000000, 0.0005506900000000, -0.0010775200000000 ] - [ -0.0036494200000000, -0.0024996200000000, 0.0031409100000000 ] - [ 0.0000000000000000, 0.0035095100000000, -0.0013908000000000 ] - [ 0.0000000000000000, -0.0004387000000000, 0.0010606000000000 ] - [ 0.0000000000000000, -0.1383603700000000, 0.2844444500000000 ] - [ 0.0000000000000000, -0.0020514200000000, -0.0051799100000000 ] - [ 0.0000000000000000, 0.0007674700000000, -0.0005184800000000 ] - [ 0.0000000000000000, 0.0010818800000000, 0.0004955600000000 ] - [ 0.0000000000000000, -0.0000003900000000, 0.0008955200000000 ] - [ 0.0000000000000000, -0.0005607700000000, -0.0008202600000000 ] - [ -0.0038890800000000, 0.0030245300000000, -0.0033758300000000 ] - [ 0.0035095700000000, -0.0051181300000000, 0.0000197000000000 ] - [ 0.0048298200000000, 0.0028480100000000, 0.0017510600000000 ] - [ 0.0008991300000000, -0.0009497400000000, -0.0018191400000000 ] - [ -0.0048298200000000, 0.0028480100000000, 0.0017510600000000 ] - [ -0.0008991300000000, -0.0009497400000000, -0.0018191400000000 ] - [ 0.0038890800000000, 0.0030245300000000, -0.0033758300000000 ] - [ -0.0035095700000000, -0.0051181300000000, 0.0000197000000000 ] - [ 0.0000000000000000, -0.0062691900000000, -0.0037333400000000 ] - [ 0.0000000000000000, 0.0040127500000000, -0.0021093500000000 ] - [ 0.0000000000000000, 0.0013640500000000, 0.0018100800000000 ] - [ 0.0000000000000000, 0.0010925600000000, -0.0019879700000000 ] - [ -0.0006596100000000, 0.0010169000000000, -0.0002805100000000 ] - [ -0.0015758500000000, 0.0016250100000000, 0.0006826100000000 ] - [ 0.0010693000000000, -0.0011498500000000, 0.0026867500000000 ] - [ 0.0011033700000000, -0.0010102200000000, -0.0018179700000000 ] - [ -0.0010693000000000, -0.0011498500000000, 0.0026867500000000 ] - [ -0.0011033700000000, -0.0010102200000000, -0.0018179700000000 ] - [ 0.0006596100000000, 0.0010169000000000, -0.0002805100000000 ] - [ 0.0015758500000000, 0.0016250100000000, 0.0006826100000000 ] - [ 0.0000000000000000, -0.0000138500000000, -0.0010883500000000 ] - [ 0.0000000000000000, -0.0007301000000000, 0.0017060100000000 ] - [ 0.0000000000000000, 0.0000246500000000, 0.0018332200000000 ] - [ 0.0000000000000000, 0.0005849600000000, -0.0023153500000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0099676500000000, 0.0190005100000000, -0.0011121800000000 ] - [ 0.0004825200000000, -0.0004476100000000, -0.0012337600000000 ] - [ -0.0004923000000000, 0.0011829600000000, -0.0007342600000000 ] - [ -0.0000120400000000, -0.0009946500000000, 0.0004569000000000 ] - [ 0.0004923000000000, 0.0011829600000000, -0.0007342600000000 ] - [ 0.0000120400000000, -0.0009946500000000, 0.0004569000000000 ] - [ 0.0099676500000000, 0.0190005100000000, -0.0011121800000000 ] - [ -0.0004825200000000, -0.0004476100000000, -0.0012337600000000 ] - [ 0.0000000000000000, -0.1757171900000000, 0.3204949600000000 ] - [ 0.0000000000000000, 0.0010297500000000, -0.0031707100000000 ] - [ 0.0000000000000000, 0.0002352200000000, -0.0003235000000000 ] - [ 0.0000000000000000, -0.0006488000000000, -0.0003214000000000 ] - [ 0.0000000000000000, 0.0004269900000000, -0.0008738800000000 ] - [ 0.0000000000000000, -0.0008556200000000, 0.0014320900000000 ] - [ 0.0000000000000000, 0.0141947200000000, -0.0473282700000000 ] - [ 0.0000000000000000, -0.0007512900000000, -0.0027655700000000 ] - [ 0.0000817900000000, -0.0017383800000000, 0.0035898300000000 ] - [ 0.0007130200000000, 0.0012722400000000, -0.0025895500000000 ] - [ -0.0011362600000000, 0.0002616000000000, 0.0000075300000000 ] - [ 0.0017903700000000, -0.0028748900000000, -0.0031322300000000 ] - [ -0.0000817900000000, -0.0017383800000000, 0.0035898300000000 ] - [ -0.0007130200000000, 0.0012722400000000, -0.0025895500000000 ] - [ 0.0011362600000000, 0.0002616000000000, 0.0000075300000000 ] - [ -0.0017903700000000, -0.0028748900000000, -0.0031322300000000 ] - [ 0.0000018000000000, 0.0002510200000000, 0.0003326600000000 ] - [ -0.0000712000000000, 0.0002156000000000, -0.0003883000000000 ] - [ -0.0002261800000000, 0.0000853400000000, -0.0001404800000000 ] - [ -0.0000561900000000, 0.0000614100000000, 0.0001597400000000 ] - [ 0.0002261800000000, 0.0000853400000000, -0.0001404800000000 ] - [ 0.0000561900000000, 0.0000614100000000, 0.0001597400000000 ] - [ -0.0000018000000000, 0.0002510200000000, 0.0003326600000000 ] - [ 0.0000712000000000, 0.0002156000000000, -0.0003883000000000 ] - [ 0.0000000000000000, 0.0007835100000000, 0.0002412500000000 ] - [ 0.0000000000000000, 0.0010532900000000, -0.0010095900000000 ] - [ 0.0000000000000000, -0.0008685400000000, -0.0003670000000000 ] - [ 0.0000000000000000, -0.0003730900000000, -0.0003602600000000 ] - [ 0.0000000000000000, -0.0005936800000000, -0.0002033500000000 ] - [ 0.0000000000000000, -0.0006697100000000, 0.0008963700000000 ] - [ 0.0000000000000000, 0.0012020700000000, 0.0007741600000000 ] - [ 0.0000000000000000, 0.0005375900000000, 0.0000006400000000 ] - [ 0.0013819200000000, 0.0011135400000000, 0.0023660900000000 ] - [ -0.0012370500000000, -0.0006871500000000, -0.0019839800000000 ] - [ 0.0009163800000000, -0.0005513300000000, 0.0010610300000000 ] - [ -0.0034622100000000, 0.0025104200000000, -0.0031489400000000 ] - [ -0.0013819200000000, 0.0011135400000000, 0.0023660900000000 ] - [ 0.0012370500000000, -0.0006871500000000, -0.0019839800000000 ] - [ -0.0009163800000000, -0.0005513300000000, 0.0010610300000000 ] - [ 0.0034622100000000, 0.0025104200000000, -0.0031489400000000 ] - [ 0.0000000000000000, -0.0012781900000000, 0.0014009900000000 ] - [ 0.0000000000000000, 0.0026809700000000, -0.0010729100000000 ] - [ 0.0000000000000000, 0.1242979800000000, -0.2697846800000000 ] - [ 0.0000000000000000, -0.0001683300000000, 0.0051759800000000 ] - [ 0.0000000000000000, 0.0014614000000000, 0.0005319900000000 ] - [ 0.0000000000000000, 0.0011395600000000, -0.0005103200000000 ] - [ 0.0000000000000000, -0.0022207100000000, -0.0008960400000000 ] - [ 0.0000000000000000, -0.0016708500000000, 0.0008208300000000 ] - [ 0.0024523300000000, -0.0013816100000000, 0.0033865200000000 ] - [ -0.0049401800000000, 0.0067682900000000, -0.0000356000000000 ] - [ -0.0034393200000000, -0.0044827500000000, -0.0017607400000000 ] - [ 0.0005151200000000, -0.0006626500000000, 0.0018261400000000 ] - [ 0.0034393200000000, -0.0044827500000000, -0.0017607400000000 ] - [ -0.0005151200000000, -0.0006626500000000, 0.0018261400000000 ] - [ -0.0024523300000000, -0.0013816100000000, 0.0033865200000000 ] - [ 0.0049401800000000, 0.0067682900000000, -0.0000356000000000 ] - [ 0.0000000000000000, 0.0050783000000000, 0.0037249600000000 ] - [ 0.0000000000000000, -0.0051637400000000, 0.0021192500000000 ] - [ 0.0000000000000000, -0.0002207700000000, -0.0018103500000000 ] - [ 0.0000000000000000, 0.0000446200000000, 0.0019866800000000 ] - [ -0.0007577200000000, 0.0006006200000000, 0.0002899800000000 ] - [ 0.0001612100000000, -0.0000107100000000, -0.0006905500000000 ] - [ 0.0003679900000000, -0.0004308900000000, -0.0026772200000000 ] - [ 0.0003119400000000, -0.0006101400000000, 0.0018177800000000 ] - [ -0.0003679900000000, -0.0004308900000000, -0.0026772200000000 ] - [ -0.0003119400000000, -0.0006101400000000, 0.0018177800000000 ] - [ 0.0007577200000000, 0.0006006200000000, 0.0002899800000000 ] - [ -0.0001612100000000, -0.0000107100000000, -0.0006905500000000 ] - [ 0.0000000000000000, -0.0011235600000000, 0.0010990900000000 ] - [ 0.0000000000000000, -0.0003952800000000, -0.0017191800000000 ] - [ 0.0000000000000000, 0.0011044100000000, -0.0018387000000000 ] - [ 0.0000000000000000, 0.0005473900000000, 0.0023237100000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0048920900000000, -0.0017055500000000, -0.0004363500000000 ] - [ 0.0020919300000000, -0.0011687200000000, -0.0000189300000000 ] - [ 0.0010715600000000, 0.0002136800000000, 0.0016093500000000 ] - [ 0.0088694200000000, -0.0046904600000000, -0.0027991800000000 ] - [ 0.0020919300000000, 0.0011687200000000, 0.0000189300000000 ] - [ 0.0048920900000000, 0.0017055500000000, 0.0004363500000000 ] - [ 0.0088694200000000, 0.0046904600000000, 0.0027991800000000 ] - [ 0.0010715600000000, -0.0002136800000000, -0.0016093500000000 ] - [ 0.0017750900000000, 0.0013354900000000, -0.0004949300000000 ] - [ 0.0004674900000000, 0.0006829600000000, -0.0011188800000000 ] - [ 0.0022022800000000, -0.0004888300000000, 0.0013738500000000 ] - [ 0.0018807500000000, -0.0023613200000000, -0.0015436500000000 ] - [ 0.0004674900000000, -0.0006829600000000, 0.0011188800000000 ] - [ 0.0017750900000000, -0.0013354900000000, 0.0004949300000000 ] - [ 0.0018807500000000, 0.0023613200000000, 0.0015436500000000 ] - [ 0.0022022800000000, 0.0004888300000000, -0.0013738500000000 ] - [ -0.0770018000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008864000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0021951600000000, 0.0035487900000000, -0.0025811700000000 ] - [ 0.0021951600000000, -0.0035487900000000, 0.0025811700000000 ] - [ 0.0133002200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002249300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0073122500000000, 0.0044513000000000, 0.0006580100000000 ] - [ -0.0073122500000000, -0.0044513000000000, -0.0006580100000000 ] - [ -0.0008275300000000, 0.0003451800000000, -0.0003655300000000 ] - [ -0.0012811200000000, 0.0014502200000000, 0.0007200600000000 ] - [ 0.0006772900000000, -0.0009954100000000, -0.0006278000000000 ] - [ -0.0003052200000000, -0.0000153800000000, 0.0004130000000000 ] - [ -0.0012811200000000, -0.0014502200000000, -0.0007200600000000 ] - [ -0.0008275300000000, -0.0003451800000000, 0.0003655300000000 ] - [ -0.0003052200000000, 0.0000153800000000, -0.0004130000000000 ] - [ 0.0006772900000000, 0.0009954100000000, 0.0006278000000000 ] - [ -0.0006108700000000, 0.0018765400000000, -0.0017912800000000 ] - [ -0.0001472500000000, 0.0005485300000000, 0.0008323300000000 ] - [ -0.0003285600000000, -0.0038651600000000, -0.0038533200000000 ] - [ -0.0008311900000000, -0.0002682900000000, 0.0005139100000000 ] - [ -0.0001472500000000, -0.0005485300000000, -0.0008323300000000 ] - [ -0.0006108700000000, -0.0018765400000000, 0.0017912800000000 ] - [ -0.0008311900000000, 0.0002682900000000, -0.0005139100000000 ] - [ -0.0003285600000000, 0.0038651600000000, 0.0038533200000000 ] - [ 0.0011338700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004907400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000515900000000, -0.0001839800000000, -0.0000118000000000 ] - [ -0.0000515900000000, 0.0001839800000000, 0.0000118000000000 ] - [ -0.0003034100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002172100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007596600000000, -0.0003875400000000, -0.0000225300000000 ] - [ 0.0007596600000000, 0.0003875400000000, 0.0000225300000000 ] - [ -0.0032355000000000, 0.0005497100000000, -0.0024688300000000 ] - [ -0.0091589600000000, 0.0047872300000000, -0.0006680300000000 ] - [ -0.0091589600000000, -0.0047872300000000, 0.0006680300000000 ] - [ -0.0032355000000000, -0.0005497100000000, 0.0024688300000000 ] - [ 0.0004162200000000, 0.0027751000000000, 0.0030150600000000 ] - [ 0.0013728700000000, 0.0018564500000000, -0.0022003400000000 ] - [ 0.0013728700000000, -0.0018564500000000, 0.0022003400000000 ] - [ 0.0004162200000000, -0.0027751000000000, -0.0030150600000000 ] - [ -0.0025051500000000, 0.0009654100000000, 0.0013271000000000 ] - [ -0.0047078000000000, 0.0022717300000000, -0.0021719000000000 ] - [ 0.0219009000000000, -0.0187290800000000, 0.0131511400000000 ] - [ 0.0018591000000000, -0.0001356800000000, 0.0007149400000000 ] - [ -0.0047078000000000, -0.0022717300000000, 0.0021719000000000 ] - [ -0.0025051500000000, -0.0009654100000000, -0.0013271000000000 ] - [ 0.0018591000000000, 0.0001356800000000, -0.0007149400000000 ] - [ 0.0219009000000000, 0.0187290800000000, -0.0131511400000000 ] - [ -0.0002864000000000, -0.0009883100000000, -0.0001155800000000 ] - [ -0.0008100300000000, -0.0019118300000000, -0.0000715800000000 ] - [ -0.0008100300000000, 0.0019118300000000, 0.0000715800000000 ] - [ -0.0002864000000000, 0.0009883100000000, 0.0001155800000000 ] - [ -0.0001543800000000, 0.0017365400000000, -0.0005296700000000 ] - [ 0.0001728000000000, 0.0006092100000000, 0.0003882500000000 ] - [ -0.0005404900000000, 0.0001033400000000, -0.0001464600000000 ] - [ 0.0000405600000000, -0.0009683800000000, 0.0001121500000000 ] - [ 0.0001728000000000, -0.0006092100000000, -0.0003882500000000 ] - [ -0.0001543800000000, -0.0017365400000000, 0.0005296700000000 ] - [ 0.0000405600000000, 0.0009683800000000, -0.0001121500000000 ] - [ -0.0005404900000000, -0.0001033400000000, 0.0001464600000000 ] - [ 0.0018799200000000, -0.0006600800000000, 0.0001670000000000 ] - [ 0.0102064500000000, 0.0058677800000000, -0.0002622700000000 ] - [ 0.0102064500000000, -0.0058677800000000, 0.0002622700000000 ] - [ 0.0018799200000000, 0.0006600800000000, -0.0001670000000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0044246100000000, 0.0014894200000000, 0.0004373600000000 ] - [ -0.0016341700000000, 0.0009523700000000, 0.0000189600000000 ] - [ -0.0015345900000000, 0.0000068100000000, -0.0016096400000000 ] - [ -0.0092343800000000, 0.0048784900000000, 0.0027299400000000 ] - [ -0.0016341700000000, -0.0009523700000000, -0.0000189600000000 ] - [ -0.0044246100000000, -0.0014894200000000, -0.0004373600000000 ] - [ -0.0092343800000000, -0.0048784900000000, -0.0027299400000000 ] - [ -0.0015345900000000, -0.0000068100000000, 0.0016096400000000 ] - [ -0.0017834400000000, -0.0003017900000000, -0.0001203300000000 ] - [ -0.0004689300000000, 0.0003468700000000, 0.0005199800000000 ] - [ -0.0022118800000000, -0.0005391900000000, -0.0019868000000000 ] - [ -0.0018715600000000, 0.0013097700000000, 0.0009326300000000 ] - [ -0.0004689300000000, -0.0003468700000000, -0.0005199800000000 ] - [ -0.0017834400000000, 0.0003017900000000, 0.0001203300000000 ] - [ -0.0018715600000000, -0.0013097700000000, -0.0009326300000000 ] - [ -0.0022118800000000, 0.0005391900000000, 0.0019868000000000 ] - [ 0.0768317800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006748900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0019648800000000, -0.0035210000000000, 0.0025635100000000 ] - [ -0.0019648800000000, 0.0035210000000000, -0.0025635100000000 ] - [ -0.0133314100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004379900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0071024700000000, -0.0044448900000000, -0.0007267800000000 ] - [ 0.0071024700000000, 0.0044448900000000, 0.0007267800000000 ] - [ 0.0012873700000000, -0.0005638100000000, 0.0003648600000000 ] - [ 0.0017429400000000, -0.0016705900000000, -0.0007222100000000 ] - [ -0.0011413300000000, 0.0012172500000000, 0.0006306300000000 ] - [ -0.0001570500000000, 0.0002355400000000, -0.0004127900000000 ] - [ 0.0017429400000000, 0.0016705900000000, 0.0007222100000000 ] - [ 0.0012873700000000, 0.0005638100000000, -0.0003648600000000 ] - [ -0.0001570500000000, -0.0002355400000000, 0.0004127900000000 ] - [ -0.0011413300000000, -0.0012172500000000, -0.0006306300000000 ] - [ 0.0006098300000000, -0.0008454400000000, 0.0011860300000000 ] - [ 0.0001469800000000, 0.0004829900000000, -0.0014382900000000 ] - [ 0.0003290200000000, 0.0028433500000000, 0.0032562700000000 ] - [ 0.0008286300000000, -0.0007599500000000, -0.0011170800000000 ] - [ 0.0001469800000000, -0.0004829900000000, 0.0014382900000000 ] - [ 0.0006098300000000, 0.0008454400000000, -0.0011860300000000 ] - [ 0.0008286300000000, 0.0007599500000000, 0.0011170800000000 ] - [ 0.0003290200000000, -0.0028433500000000, -0.0032562700000000 ] - [ -0.0013487100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007027000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002639200000000, 0.0001845300000000, 0.0000131800000000 ] - [ 0.0002639200000000, -0.0001845300000000, -0.0000131800000000 ] - [ 0.0005171300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000050900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009725800000000, 0.0003883900000000, 0.0000237900000000 ] - [ -0.0009725800000000, -0.0003883900000000, -0.0000237900000000 ] - [ 0.0032394300000000, 0.0016878600000000, 0.0024773200000000 ] - [ 0.0091461400000000, -0.0025293600000000, 0.0006356700000000 ] - [ 0.0091461400000000, 0.0025293600000000, -0.0006356700000000 ] - [ 0.0032394300000000, -0.0016878600000000, -0.0024773200000000 ] - [ -0.0004180800000000, -0.0005407200000000, -0.0030206800000000 ] - [ -0.0013728200000000, 0.0003749800000000, 0.0021940200000000 ] - [ -0.0013728200000000, -0.0003749800000000, -0.0021940200000000 ] - [ -0.0004180800000000, 0.0005407200000000, 0.0030206800000000 ] - [ 0.0010932400000000, 0.0006487800000000, -0.0013293300000000 ] - [ 0.0032970500000000, -0.0006659700000000, 0.0021938000000000 ] - [ -0.0201898000000000, 0.0166292600000000, -0.0125585300000000 ] - [ -0.0004401600000000, -0.0014815500000000, -0.0007172700000000 ] - [ 0.0032970500000000, 0.0006659700000000, -0.0021938000000000 ] - [ 0.0010932400000000, -0.0006487800000000, 0.0013293300000000 ] - [ -0.0004401600000000, 0.0014815500000000, 0.0007172700000000 ] - [ -0.0201898000000000, -0.0166292600000000, 0.0125585300000000 ] - [ 0.0002862800000000, -0.0001269100000000, 0.0001153000000000 ] - [ 0.0008081300000000, 0.0007987200000000, 0.0000751800000000 ] - [ 0.0008081300000000, -0.0007987200000000, -0.0000751800000000 ] - [ 0.0002862800000000, 0.0001269100000000, -0.0001153000000000 ] - [ -0.0012512600000000, -0.0001357700000000, 0.0005287300000000 ] - [ -0.0015781500000000, 0.0009906400000000, -0.0003855900000000 ] - [ 0.0019454700000000, -0.0017040900000000, 0.0001449700000000 ] - [ 0.0013638300000000, -0.0006287800000000, -0.0001131400000000 ] - [ -0.0015781500000000, -0.0009906400000000, 0.0003855900000000 ] - [ -0.0012512600000000, 0.0001357700000000, -0.0005287300000000 ] - [ 0.0013638300000000, 0.0006287800000000, 0.0001131400000000 ] - [ 0.0019454700000000, 0.0017040900000000, -0.0001449700000000 ] - [ -0.0018873700000000, -0.0004688800000000, -0.0001622400000000 ] - [ -0.0104906200000000, -0.0072353600000000, -0.0000727900000000 ] - [ -0.0104906200000000, 0.0072353600000000, 0.0000727900000000 ] - [ -0.0018873700000000, 0.0004688800000000, 0.0001622400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004065400000000, -0.0005402700000000, -0.0000570800000000 ] - [ 0.0020990500000000, -0.0015685300000000, -0.0001735600000000 ] - [ -0.0015195700000000, -0.0004804100000000, -0.0023725000000000 ] - [ -0.0007190200000000, -0.0039143900000000, 0.0026026700000000 ] - [ -0.0016388100000000, -0.0013520300000000, -0.0001743100000000 ] - [ 0.0000536800000000, -0.0003244900000000, -0.0000562200000000 ] - [ 0.0002632900000000, -0.0041238800000000, 0.0026038900000000 ] - [ 0.0010631300000000, -0.0006986200000000, -0.0023834900000000 ] - [ 0.0001990800000000, -0.0001220200000000, 0.0014279100000000 ] - [ 0.0000972400000000, 0.0007144000000000, -0.0015792600000000 ] - [ -0.0025330500000000, -0.0004854900000000, -0.0031699000000000 ] - [ 0.0004901900000000, -0.0006340800000000, -0.0000409600000000 ] - [ -0.0000978600000000, -0.0003224700000000, -0.0009712400000000 ] - [ -0.0002001700000000, -0.0011590100000000, 0.0020388700000000 ] - [ -0.0004913800000000, 0.0003979700000000, 0.0005682200000000 ] - [ 0.0025328600000000, 0.0005546700000000, -0.0025573900000000 ] - [ -0.0002992800000000, -0.0623724600000000, 0.0187605700000000 ] - [ -0.0001044900000000, 0.0006580300000000, -0.0008620400000000 ] - [ -0.0034398600000000, -0.0068673500000000, 0.0039108300000000 ] - [ 0.0036303200000000, -0.0068479700000000, 0.0038868200000000 ] - [ 0.0001206500000000, -0.0039065600000000, -0.0023502900000000 ] - [ 0.0001058100000000, -0.0008757800000000, 0.0008049200000000 ] - [ 0.0043356800000000, -0.0067395200000000, -0.0025170400000000 ] - [ -0.0045608600000000, -0.0067520500000000, -0.0024736000000000 ] - [ -0.0003887800000000, 0.0013393600000000, -0.0002572600000000 ] - [ -0.0008182400000000, 0.0012387300000000, 0.0005415900000000 ] - [ -0.0009881200000000, 0.0011229600000000, 0.0004451700000000 ] - [ -0.0013636600000000, 0.0015176200000000, -0.0003388800000000 ] - [ 0.0012747600000000, 0.0014532700000000, 0.0005401400000000 ] - [ 0.0008498900000000, 0.0015570400000000, -0.0002586700000000 ] - [ 0.0009002500000000, 0.0012947200000000, -0.0003345500000000 ] - [ 0.0005301100000000, 0.0009079000000000, 0.0004467200000000 ] - [ 0.0005720700000000, 0.0026509200000000, -0.0014237000000000 ] - [ -0.0000505700000000, 0.0005999600000000, 0.0003895100000000 ] - [ 0.0002459500000000, 0.0019505700000000, 0.0021926000000000 ] - [ -0.0005712700000000, 0.0002243200000000, -0.0008566200000000 ] - [ 0.0000502200000000, -0.0004317900000000, 0.0009924000000000 ] - [ -0.0005807900000000, 0.0016360300000000, -0.0008203100000000 ] - [ 0.0005720500000000, 0.0012574300000000, -0.0002456900000000 ] - [ -0.0002453600000000, 0.0029944100000000, 0.0028178900000000 ] - [ -0.0001057600000000, 0.0011723500000000, 0.0001648500000000 ] - [ -0.0001053900000000, 0.0003174500000000, -0.0001732600000000 ] - [ 0.0002892500000000, 0.0007266600000000, 0.0002206200000000 ] - [ -0.0000792100000000, 0.0007255900000000, 0.0002188600000000 ] - [ 0.0001055500000000, 0.0009166700000000, 0.0000287600000000 ] - [ 0.0001044700000000, 0.0007191900000000, -0.0005453800000000 ] - [ -0.0004931300000000, 0.0007207400000000, 0.0000070900000000 ] - [ 0.0002823800000000, 0.0007207600000000, 0.0000069700000000 ] - [ 0.0030603900000000, 0.0025748000000000, 0.0038913800000000 ] - [ -0.0017919900000000, 0.0018162600000000, -0.0011420300000000 ] - [ 0.0017915200000000, -0.0004163800000000, -0.0011468300000000 ] - [ -0.0030695400000000, 0.0003314900000000, 0.0038918800000000 ] - [ 0.0000157600000000, -0.0004554900000000, -0.0021640400000000 ] - [ 0.0007352400000000, -0.0022809700000000, 0.0021134300000000 ] - [ -0.0007405200000000, -0.0044996100000000, 0.0020887900000000 ] - [ -0.0000174100000000, -0.0026939600000000, -0.0021746600000000 ] - [ 0.0004212000000000, 0.0010846500000000, -0.0014628700000000 ] - [ -0.0014898400000000, 0.0021898500000000, 0.0014550500000000 ] - [ -0.0134118300000000, 0.0273310900000000, -0.0149580200000000 ] - [ 0.0005820900000000, 0.0007894700000000, 0.0013656900000000 ] - [ 0.0000832500000000, 0.0005832600000000, 0.0014629500000000 ] - [ -0.0018256700000000, -0.0005137200000000, -0.0014609900000000 ] - [ 0.0008326600000000, 0.0023923000000000, 0.0013692300000000 ] - [ 0.0153033400000000, 0.0292301500000000, -0.0155358300000000 ] - [ 0.0000420500000000, -0.0008807100000000, 0.0001992800000000 ] - [ -0.0005672300000000, -0.0021601100000000, -0.0004143200000000 ] - [ 0.0005646000000000, -0.0010481800000000, -0.0004141500000000 ] - [ -0.0000426900000000, 0.0002312500000000, 0.0001986500000000 ] - [ -0.0004882700000000, -0.0005713600000000, 0.0006168600000000 ] - [ -0.0001705500000000, -0.0007941200000000, -0.0003994200000000 ] - [ 0.0013633300000000, -0.0022628300000000, -0.0001113100000000 ] - [ 0.0006936400000000, -0.0015076300000000, 0.0001518400000000 ] - [ -0.0012328200000000, -0.0023925600000000, -0.0004023100000000 ] - [ -0.0009126200000000, -0.0021710100000000, 0.0006185200000000 ] - [ 0.0007090700000000, 0.0000949000000000, 0.0001517200000000 ] - [ 0.0000416500000000, -0.0006631200000000, -0.0001104400000000 ] - [ -0.0018560100000000, 0.0000189000000000, 0.0002243800000000 ] - [ 0.0057712800000000, 0.0173247900000000, 0.0015077800000000 ] - [ -0.0060194900000000, 0.0186128700000000, 0.0017415800000000 ] - [ 0.0018455500000000, 0.0011351900000000, 0.0002235700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0014932900000000, 0.0004471300000000, -0.0008346200000000 ] - [ -0.0006604500000000, 0.0003407900000000, 0.0008840000000000 ] - [ 0.0010740800000000, -0.0001920900000000, 0.0024478600000000 ] - [ -0.0066361400000000, 0.0059010500000000, -0.0009627400000000 ] - [ 0.0011321000000000, 0.0005658400000000, 0.0008813300000000 ] - [ -0.0010252000000000, 0.0006750400000000, -0.0008343700000000 ] - [ 0.0061598400000000, 0.0056654600000000, -0.0009701300000000 ] - [ -0.0015404400000000, -0.0004124900000000, 0.0024524900000000 ] - [ -0.0001500200000000, 0.0022554000000000, -0.0038764700000000 ] - [ 0.0000371500000000, -0.0002820100000000, 0.0022875200000000 ] - [ 0.0024551600000000, -0.0007249600000000, 0.0028209600000000 ] - [ -0.0011494400000000, 0.0011122000000000, -0.0003157500000000 ] - [ -0.0000349100000000, -0.0013152800000000, 0.0028905900000000 ] - [ 0.0001507100000000, 0.0012263800000000, -0.0032777100000000 ] - [ 0.0011464300000000, 0.0021347900000000, 0.0002841700000000 ] - [ -0.0024537300000000, 0.0003059100000000, 0.0034256200000000 ] - [ -0.0005864600000000, 0.0187651100000000, -0.0917864700000000 ] - [ -0.0001076600000000, -0.0008616900000000, 0.0062975600000000 ] - [ -0.0024552500000000, -0.0038842500000000, 0.0025937600000000 ] - [ 0.0026895200000000, -0.0039129900000000, 0.0026127200000000 ] - [ 0.0001383900000000, -0.0023504800000000, -0.0078995700000000 ] - [ 0.0001037700000000, 0.0008047300000000, 0.0032156700000000 ] - [ -0.0007887000000000, 0.0024875500000000, 0.0158059500000000 ] - [ 0.0005962300000000, 0.0025027500000000, 0.0155630600000000 ] - [ -0.0002240800000000, -0.0000882400000000, -0.0006818100000000 ] - [ -0.0003850900000000, 0.0006673900000000, 0.0009588100000000 ] - [ -0.0008867600000000, 0.0008388800000000, 0.0008394700000000 ] - [ -0.0001044800000000, 0.0001745500000000, -0.0005926600000000 ] - [ 0.0008488800000000, 0.0008884600000000, 0.0009568800000000 ] - [ 0.0006919100000000, 0.0001352400000000, -0.0006814000000000 ] - [ -0.0003651000000000, -0.0000483100000000, -0.0005931800000000 ] - [ 0.0004215100000000, 0.0006183300000000, 0.0008410800000000 ] - [ -0.0006863300000000, 0.0010657500000000, -0.0026619000000000 ] - [ 0.0001109300000000, 0.0000458300000000, 0.0016833900000000 ] - [ 0.0001253400000000, 0.0023023200000000, 0.0028371500000000 ] - [ 0.0005508500000000, -0.0016096400000000, -0.0013692000000000 ] - [ -0.0001117500000000, -0.0009820600000000, 0.0022824800000000 ] - [ 0.0006874600000000, 0.0000340000000000, -0.0020572900000000 ] - [ -0.0005509600000000, -0.0005781200000000, -0.0007669100000000 ] - [ -0.0001246600000000, 0.0033434900000000, 0.0034540600000000 ] - [ -0.0001072100000000, 0.0001648800000000, -0.0022367200000000 ] - [ -0.0001073000000000, -0.0001730500000000, 0.0010889400000000 ] - [ 0.0000943500000000, -0.0002200100000000, 0.0000463800000000 ] - [ 0.0001188600000000, -0.0002191600000000, 0.0000463000000000 ] - [ 0.0001065500000000, 0.0000288500000000, -0.0014631500000000 ] - [ 0.0001070100000000, -0.0005458900000000, 0.0015107700000000 ] - [ -0.0000841000000000, -0.0000077100000000, 0.0005450800000000 ] - [ -0.0001296300000000, -0.0000072300000000, 0.0005440400000000 ] - [ -0.0022677700000000, 0.0009705100000000, -0.0051479100000000 ] - [ 0.0046351200000000, -0.0046773300000000, 0.0040552000000000 ] - [ -0.0046011500000000, -0.0068752700000000, 0.0040488600000000 ] - [ 0.0022639100000000, -0.0012580800000000, -0.0051519100000000 ] - [ 0.0003594500000000, -0.0004083300000000, -0.0036193300000000 ] - [ -0.0006100500000000, 0.0020667200000000, 0.0023538700000000 ] - [ 0.0006116700000000, -0.0001698600000000, 0.0023608000000000 ] - [ -0.0003588300000000, -0.0026413000000000, -0.0036321000000000 ] - [ -0.0000827800000000, 0.0004351600000000, -0.0026610000000000 ] - [ -0.0008092800000000, 0.0014492900000000, 0.0026798400000000 ] - [ 0.0135954600000000, -0.0202932600000000, 0.0243522200000000 ] - [ 0.0028301500000000, -0.0028642000000000, -0.0055000000000000 ] - [ -0.0006106200000000, -0.0001704000000000, 0.0026880100000000 ] - [ -0.0013309000000000, -0.0011786700000000, -0.0026671400000000 ] - [ -0.0014322600000000, -0.0012579600000000, -0.0054981000000000 ] - [ -0.0114487200000000, -0.0179401200000000, 0.0236060200000000 ] - [ 0.0000012900000000, -0.0007688300000000, -0.0010019800000000 ] - [ 0.0006432800000000, 0.0011407400000000, 0.0011338600000000 ] - [ -0.0006485600000000, 0.0022677200000000, 0.0011312000000000 ] - [ -0.0000024600000000, 0.0003553800000000, -0.0010045600000000 ] - [ -0.0011361300000000, 0.0015865300000000, -0.0012198000000000 ] - [ -0.0001641900000000, 0.0005537900000000, 0.0010857000000000 ] - [ 0.0016073200000000, -0.0019703900000000, 0.0008510800000000 ] - [ 0.0006016400000000, -0.0006761600000000, -0.0008024300000000 ] - [ -0.0012444300000000, -0.0010526800000000, 0.0010809700000000 ] - [ -0.0002733800000000, -0.0000249500000000, -0.0012199000000000 ] - [ 0.0008108000000000, 0.0009395400000000, -0.0008008000000000 ] - [ -0.0001945200000000, -0.0003557600000000, 0.0008533500000000 ] - [ 0.0019959400000000, 0.0009729500000000, -0.0054671600000000 ] - [ 0.0030281200000000, 0.0056511400000000, 0.0100234000000000 ] - [ -0.0033726700000000, 0.0070191900000000, 0.0103197200000000 ] - [ -0.0019799100000000, 0.0020924100000000, -0.0054660300000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0050719300000000, -0.0038719400000000, 0.0028651300000000 ] - [ 0.0050719300000000, -0.0038719400000000, -0.0028651300000000 ] - [ 0.2020892100000000, -0.0973584700000000, 0.0000000000000000 ] - [ 0.0016890300000000, -0.0007113500000000, 0.0000000000000000 ] - [ 0.2152366800000000, 0.1078465600000000, 0.0000000000000000 ] - [ 0.0021619700000000, 0.0009359500000000, 0.0000000000000000 ] - [ 0.0045995400000000, 0.0036417000000000, -0.0028766800000000 ] - [ 0.0045995400000000, 0.0036417000000000, 0.0028766800000000 ] - [ 0.0024440100000000, 0.0005113600000000, -0.0003016700000000 ] - [ 0.0031386600000000, 0.0005111700000000, -0.0002856100000000 ] - [ 0.0703742300000000, 0.0002112400000000, 0.0005868900000000 ] - [ 0.0015222900000000, -0.0005140500000000, -0.0002996500000000 ] - [ 0.0703742300000000, 0.0002112400000000, -0.0005868900000000 ] - [ 0.0015222900000000, -0.0005140500000000, 0.0002996500000000 ] - [ 0.0031386600000000, 0.0005111700000000, 0.0002856100000000 ] - [ 0.0024440100000000, 0.0005113600000000, 0.0003016700000000 ] - [ -0.0033390100000000, 0.0030584600000000, -0.0022624100000000 ] - [ -0.0092642900000000, -0.0018196800000000, 0.0046225200000000 ] - [ -0.0090402600000000, 0.0017631500000000, 0.0046136600000000 ] - [ -0.0031351700000000, -0.0030709800000000, -0.0022690000000000 ] - [ -0.0031351700000000, -0.0030709800000000, 0.0022690000000000 ] - [ -0.0090402600000000, 0.0017631500000000, -0.0046136600000000 ] - [ -0.0092642900000000, -0.0018196800000000, -0.0046225200000000 ] - [ -0.0033390100000000, 0.0030584600000000, 0.0022624100000000 ] - [ -0.0006351000000000, 0.0002430100000000, -0.0001443600000000 ] - [ -0.0006351000000000, 0.0002430100000000, 0.0001443600000000 ] - [ -0.0026160300000000, 0.0015119100000000, 0.0000000000000000 ] - [ -0.0006869000000000, 0.0003315500000000, 0.0000000000000000 ] - [ -0.0021334700000000, -0.0012617900000000, 0.0000000000000000 ] - [ -0.0002201800000000, -0.0001102900000000, 0.0000000000000000 ] - [ -0.0010980500000000, -0.0004587100000000, 0.0001460200000000 ] - [ -0.0010980500000000, -0.0004587100000000, -0.0001460200000000 ] - [ -0.0007265500000000, 0.0005111600000000, -0.0002954600000000 ] - [ -0.0010607900000000, 0.0005138200000000, -0.0003020700000000 ] - [ -0.0024846100000000, -0.0004964800000000, -0.0002960500000000 ] - [ -0.0003285300000000, -0.0005092900000000, -0.0002934100000000 ] - [ -0.0024846100000000, -0.0004964800000000, 0.0002960500000000 ] - [ -0.0003285300000000, -0.0005092900000000, 0.0002934100000000 ] - [ -0.0010607900000000, 0.0005138200000000, 0.0003020700000000 ] - [ -0.0007265500000000, 0.0005111600000000, 0.0002954600000000 ] - [ 0.0003086500000000, 0.0000197200000000, 0.0003576600000000 ] - [ 0.0012717400000000, 0.0007437800000000, -0.0006117500000000 ] - [ 0.0014742100000000, -0.0007317300000000, -0.0006102300000000 ] - [ 0.0005262200000000, -0.0000131400000000, 0.0003597000000000 ] - [ 0.0005262200000000, -0.0000131400000000, -0.0003597000000000 ] - [ 0.0014742100000000, -0.0007317300000000, 0.0006102300000000 ] - [ 0.0012717400000000, 0.0007437800000000, 0.0006117500000000 ] - [ 0.0003086500000000, 0.0000197200000000, -0.0003576600000000 ] - [ -0.6044893900000000, -0.0107180800000000, 0.0000000000000000 ] - [ -0.0041263800000000, 0.0011194400000000, 0.0000000000000000 ] - [ -0.0132252700000000, -0.0011073600000000, 0.0000165300000000 ] - [ -0.0132252700000000, -0.0011073600000000, -0.0000165300000000 ] - [ 0.0052156100000000, 0.0010842600000000, 0.0000000000000000 ] - [ 0.0010562100000000, 0.0011164900000000, 0.0000000000000000 ] - [ 0.0020047100000000, -0.0011218300000000, -0.0000043900000000 ] - [ 0.0020047100000000, -0.0011218300000000, 0.0000043900000000 ] - [ 0.0227810000000000, 0.0230821700000000, 0.0000000000000000 ] - [ -0.0015015500000000, 0.0014091200000000, 0.0000000000000000 ] - [ 0.0061017600000000, -0.0023886700000000, 0.0135743800000000 ] - [ 0.0061017600000000, -0.0023886700000000, -0.0135743800000000 ] - [ 0.0046963200000000, 0.0007859500000000, -0.0136188400000000 ] - [ 0.0046963200000000, 0.0007859500000000, 0.0136188400000000 ] - [ 0.0242230400000000, -0.0212460700000000, 0.0000000000000000 ] - [ -0.0000744600000000, 0.0002140400000000, 0.0000000000000000 ] - [ -0.0020589300000000, -0.0005802200000000, 0.0000000000000000 ] - [ -0.0007119300000000, -0.0005676700000000, 0.0000000000000000 ] - [ -0.0007517000000000, 0.0005629700000000, -0.0000013400000000 ] - [ -0.0007517000000000, 0.0005629700000000, 0.0000013400000000 ] - [ -0.0010059700000000, 0.0048329800000000, 0.0000000000000000 ] - [ -0.0006590900000000, 0.0010863300000000, 0.0000000000000000 ] - [ 0.0007160900000000, -0.0003766200000000, -0.0005825000000000 ] - [ 0.0007160900000000, -0.0003766200000000, 0.0005825000000000 ] - [ -0.0007126500000000, -0.0012622200000000, 0.0005907100000000 ] - [ -0.0007126500000000, -0.0012622200000000, -0.0005907100000000 ] - [ 0.0004051400000000, -0.0032422600000000, 0.0000000000000000 ] - [ 0.0007629100000000, 0.0005362000000000, 0.0000000000000000 ] - [ 0.0126863700000000, -0.0005644300000000, 0.0000000000000000 ] - [ 0.0029008200000000, -0.0005740600000000, 0.0000000000000000 ] - [ 0.0060897700000000, 0.0005790600000000, 0.0000122900000000 ] - [ 0.0060897700000000, 0.0005790600000000, -0.0000122900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002541300000000, -0.0011778300000000, 0.0028676900000000 ] - [ 0.0002541300000000, -0.0011778300000000, -0.0028676900000000 ] - [ -0.1116668200000000, 0.1523189900000000, 0.0000000000000000 ] - [ -0.0016759500000000, 0.0019634500000000, 0.0000000000000000 ] - [ 0.1116668200000000, 0.1523189900000000, 0.0000000000000000 ] - [ 0.0016759500000000, 0.0019634500000000, 0.0000000000000000 ] - [ -0.0002541300000000, -0.0011778300000000, 0.0028676900000000 ] - [ -0.0002541300000000, -0.0011778300000000, -0.0028676900000000 ] - [ 0.0000000000000000, -0.0018127000000000, 0.0020855300000000 ] - [ 0.0000000000000000, -0.0019265800000000, -0.0018843000000000 ] - [ 0.0000000000000000, 0.1639057900000000, 0.1272910800000000 ] - [ 0.0000000000000000, 0.0013538400000000, 0.0006286300000000 ] - [ 0.0000000000000000, 0.1639057900000000, -0.1272910800000000 ] - [ 0.0000000000000000, 0.0013538400000000, -0.0006286300000000 ] - [ 0.0000000000000000, -0.0019265800000000, 0.0018843000000000 ] - [ 0.0000000000000000, -0.0018127000000000, -0.0020855300000000 ] - [ -0.0006811000000000, 0.0014723000000000, -0.0001568100000000 ] - [ 0.0035432600000000, 0.0007272900000000, -0.0057811700000000 ] - [ -0.0035432600000000, 0.0007272900000000, 0.0057811700000000 ] - [ 0.0006811000000000, 0.0014723000000000, 0.0001568100000000 ] - [ 0.0006811000000000, 0.0014723000000000, -0.0001568100000000 ] - [ -0.0035432600000000, 0.0007272900000000, -0.0057811700000000 ] - [ 0.0035432600000000, 0.0007272900000000, 0.0057811700000000 ] - [ -0.0006811000000000, 0.0014723000000000, 0.0001568100000000 ] - [ -0.0003969700000000, 0.0003501700000000, -0.0002500600000000 ] - [ -0.0003969700000000, 0.0003501700000000, 0.0002500600000000 ] - [ 0.0025153400000000, -0.0039511200000000, 0.0000000000000000 ] - [ 0.0007077200000000, -0.0009279900000000, 0.0000000000000000 ] - [ -0.0025153400000000, -0.0039511200000000, 0.0000000000000000 ] - [ -0.0007077200000000, -0.0009279900000000, 0.0000000000000000 ] - [ 0.0003969700000000, 0.0003501700000000, -0.0002500600000000 ] - [ 0.0003969700000000, 0.0003501700000000, 0.0002500600000000 ] - [ 0.0000000000000000, 0.0013951600000000, -0.0006510900000000 ] - [ 0.0000000000000000, 0.0020751200000000, -0.0003385300000000 ] - [ 0.0000000000000000, -0.0034260000000000, -0.0014158000000000 ] - [ 0.0000000000000000, -0.0018408000000000, -0.0008619400000000 ] - [ 0.0000000000000000, -0.0034260000000000, 0.0014158000000000 ] - [ 0.0000000000000000, -0.0018408000000000, 0.0008619400000000 ] - [ 0.0000000000000000, 0.0020751200000000, 0.0003385300000000 ] - [ 0.0000000000000000, 0.0013951600000000, 0.0006510900000000 ] - [ 0.0015444300000000, -0.0015692800000000, -0.0015167100000000 ] - [ 0.0006320500000000, -0.0033873300000000, 0.0009424800000000 ] - [ -0.0006320500000000, -0.0033873300000000, -0.0009424800000000 ] - [ -0.0015444300000000, -0.0015692800000000, 0.0015167100000000 ] - [ -0.0015444300000000, -0.0015692800000000, -0.0015167100000000 ] - [ -0.0006320500000000, -0.0033873300000000, 0.0009424800000000 ] - [ 0.0006320500000000, -0.0033873300000000, -0.0009424800000000 ] - [ 0.0015444300000000, -0.0015692800000000, 0.0015167100000000 ] - [ 0.0000000000000000, -0.6668306300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0040312400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0039448100000000, -0.0051621000000000 ] - [ 0.0000000000000000, 0.0039448100000000, 0.0051621000000000 ] - [ 0.0000000000000000, 0.0073445000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0031385500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0029669500000000, 0.0003098600000000 ] - [ 0.0000000000000000, -0.0029669500000000, -0.0003098600000000 ] - [ 0.0159766000000000, 0.0191465600000000, 0.0000000000000000 ] - [ -0.0004152300000000, 0.0006554600000000, 0.0000000000000000 ] - [ 0.0030762400000000, -0.0087552800000000, -0.0068174000000000 ] - [ 0.0030762400000000, -0.0087552800000000, 0.0068174000000000 ] - [ -0.0030762400000000, -0.0087552800000000, -0.0068174000000000 ] - [ -0.0030762400000000, -0.0087552800000000, 0.0068174000000000 ] - [ -0.0159766000000000, 0.0191465600000000, 0.0000000000000000 ] - [ 0.0004152300000000, 0.0006554600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0053047400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0017578000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0111170600000000, 0.0103640200000000 ] - [ 0.0000000000000000, 0.0111170600000000, -0.0103640200000000 ] - [ 0.0060506000000000, 0.0072854900000000, 0.0000000000000000 ] - [ 0.0003432600000000, 0.0001843800000000, 0.0000000000000000 ] - [ -0.0006681500000000, 0.0013822300000000, 0.0007128100000000 ] - [ -0.0006681500000000, 0.0013822300000000, -0.0007128100000000 ] - [ 0.0006681500000000, 0.0013822300000000, 0.0007128100000000 ] - [ 0.0006681500000000, 0.0013822300000000, -0.0007128100000000 ] - [ -0.0060506000000000, 0.0072854900000000, 0.0000000000000000 ] - [ -0.0003432600000000, 0.0001843800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0037926500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0015226500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0027373300000000, -0.0039433900000000 ] - [ 0.0000000000000000, 0.0027373300000000, 0.0039433900000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002084700000000, 0.0009731100000000, -0.0028551700000000 ] - [ 0.0002084700000000, 0.0009731100000000, 0.0028551700000000 ] - [ 0.1047237400000000, -0.1489847500000000, 0.0000000000000000 ] - [ 0.0011987600000000, -0.0017336800000000, 0.0000000000000000 ] - [ -0.1047237400000000, -0.1489847500000000, 0.0000000000000000 ] - [ -0.0011987600000000, -0.0017336800000000, 0.0000000000000000 ] - [ -0.0002084700000000, 0.0009731100000000, -0.0028551700000000 ] - [ -0.0002084700000000, 0.0009731100000000, 0.0028551700000000 ] - [ 0.0000000000000000, 0.0028614900000000, -0.0026944300000000 ] - [ 0.0000000000000000, 0.0029720400000000, 0.0012410400000000 ] - [ 0.0000000000000000, -0.1680921100000000, -0.1352121000000000 ] - [ 0.0000000000000000, -0.0024105500000000, -0.0012510500000000 ] - [ 0.0000000000000000, -0.1680921100000000, 0.1352121000000000 ] - [ 0.0000000000000000, -0.0024105500000000, 0.0012510500000000 ] - [ 0.0000000000000000, 0.0029720400000000, -0.0012410400000000 ] - [ 0.0000000000000000, 0.0028614900000000, 0.0026944300000000 ] - [ 0.0004564100000000, -0.0014332300000000, 0.0001322200000000 ] - [ -0.0037728200000000, -0.0006727300000000, 0.0057703200000000 ] - [ 0.0037728200000000, -0.0006727300000000, -0.0057703200000000 ] - [ -0.0004564100000000, -0.0014332300000000, -0.0001322200000000 ] - [ -0.0004564100000000, -0.0014332300000000, 0.0001322200000000 ] - [ 0.0037728200000000, -0.0006727300000000, 0.0057703200000000 ] - [ -0.0037728200000000, -0.0006727300000000, -0.0057703200000000 ] - [ 0.0004564100000000, -0.0014332300000000, -0.0001322200000000 ] - [ 0.0008859500000000, -0.0005943100000000, 0.0002525900000000 ] - [ 0.0008859500000000, -0.0005943100000000, -0.0002525900000000 ] - [ -0.0030041400000000, 0.0041878000000000, 0.0000000000000000 ] - [ -0.0011954800000000, 0.0011654400000000, 0.0000000000000000 ] - [ 0.0030041400000000, 0.0041878000000000, 0.0000000000000000 ] - [ 0.0011954800000000, 0.0011654400000000, 0.0000000000000000 ] - [ -0.0008859500000000, -0.0005943100000000, 0.0002525900000000 ] - [ -0.0008859500000000, -0.0005943100000000, -0.0002525900000000 ] - [ 0.0000000000000000, -0.0003786600000000, 0.0000448200000000 ] - [ 0.0000000000000000, -0.0010506700000000, -0.0002837000000000 ] - [ 0.0000000000000000, 0.0023974900000000, 0.0008078200000000 ] - [ 0.0000000000000000, 0.0008159600000000, 0.0002465100000000 ] - [ 0.0000000000000000, 0.0023974900000000, -0.0008078200000000 ] - [ 0.0000000000000000, 0.0008159600000000, -0.0002465100000000 ] - [ 0.0000000000000000, -0.0010506700000000, 0.0002837000000000 ] - [ 0.0000000000000000, -0.0003786600000000, -0.0000448200000000 ] - [ -0.0017725200000000, 0.0015786600000000, 0.0015333000000000 ] - [ -0.0008490600000000, 0.0033915500000000, -0.0009558700000000 ] - [ 0.0008490600000000, 0.0033915500000000, 0.0009558700000000 ] - [ 0.0017725200000000, 0.0015786600000000, -0.0015333000000000 ] - [ 0.0017725200000000, 0.0015786600000000, 0.0015333000000000 ] - [ 0.0008490600000000, 0.0033915500000000, -0.0009558700000000 ] - [ -0.0008490600000000, 0.0033915500000000, 0.0009558700000000 ] - [ -0.0017725200000000, 0.0015786600000000, -0.0015333000000000 ] - [ 0.0000000000000000, 0.6691131000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0062683500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0062002100000000, 0.0051116600000000 ] - [ 0.0000000000000000, -0.0062002100000000, -0.0051116600000000 ] - [ 0.0000000000000000, -0.0051191200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009246300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007659100000000, -0.0003218800000000 ] - [ 0.0000000000000000, 0.0007659100000000, 0.0003218800000000 ] - [ -0.0172463800000000, -0.0175166400000000, 0.0000000000000000 ] - [ -0.0009993300000000, 0.0009612700000000, 0.0000000000000000 ] - [ -0.0015843600000000, 0.0070352300000000, 0.0068706700000000 ] - [ -0.0015843600000000, 0.0070352300000000, -0.0068706700000000 ] - [ 0.0015843600000000, 0.0070352300000000, 0.0068706700000000 ] - [ 0.0015843600000000, 0.0070352300000000, -0.0068706700000000 ] - [ 0.0172463800000000, -0.0175166400000000, 0.0000000000000000 ] - [ 0.0009993300000000, 0.0009612700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0064805500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0029215500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0099675400000000, -0.0104278500000000 ] - [ 0.0000000000000000, -0.0099675400000000, 0.0104278500000000 ] - [ -0.0075351100000000, -0.0056436800000000, 0.0000000000000000 ] - [ -0.0017919300000000, 0.0014694600000000, 0.0000000000000000 ] - [ 0.0021148700000000, -0.0030212500000000, -0.0007191300000000 ] - [ 0.0021148700000000, -0.0030212500000000, 0.0007191300000000 ] - [ -0.0021148700000000, -0.0030212500000000, -0.0007191300000000 ] - [ -0.0021148700000000, -0.0030212500000000, 0.0007191300000000 ] - [ 0.0075351100000000, -0.0056436800000000, 0.0000000000000000 ] - [ 0.0017919300000000, 0.0014694600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0026215900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003735200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0015977500000000, 0.0039281800000000 ] - [ 0.0000000000000000, -0.0015977500000000, -0.0039281800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000892200000000, 0.0023246300000000, -0.0004374500000000 ] - [ 0.0003768500000000, -0.0025707400000000, -0.0004405900000000 ] - [ 0.0005266200000000, -0.0005410700000000, 0.0678580400000000 ] - [ -0.0002314100000000, 0.0001103200000000, -0.0022792000000000 ] - [ -0.0005266200000000, -0.0005410700000000, 0.0678580400000000 ] - [ 0.0002314100000000, 0.0001103200000000, -0.0022792000000000 ] - [ -0.0000892200000000, 0.0023246300000000, -0.0004374500000000 ] - [ -0.0003768500000000, -0.0025707400000000, -0.0004405900000000 ] - [ 0.0000000000000000, 0.0017688400000000, -0.0016954800000000 ] - [ 0.0000000000000000, -0.0008563200000000, 0.0007732400000000 ] - [ 0.0000000000000000, 0.1265816500000000, 0.2692935100000000 ] - [ 0.0000000000000000, -0.0019262300000000, -0.0054862600000000 ] - [ 0.0000000000000000, -0.1398656500000000, 0.2849516400000000 ] - [ 0.0000000000000000, 0.0008996300000000, -0.0048696800000000 ] - [ 0.0000000000000000, 0.0018649600000000, 0.0013610200000000 ] - [ 0.0000000000000000, -0.0007576300000000, -0.0010949500000000 ] - [ -0.0025707700000000, 0.0038831200000000, -0.0051437500000000 ] - [ -0.0007531900000000, -0.0011557100000000, 0.0040644100000000 ] - [ -0.0005495800000000, 0.0011334400000000, 0.0040385800000000 ] - [ -0.0023748000000000, -0.0039001700000000, -0.0051552400000000 ] - [ 0.0025707700000000, 0.0038831200000000, -0.0051437500000000 ] - [ 0.0007531900000000, -0.0011557100000000, 0.0040644100000000 ] - [ 0.0005495800000000, 0.0011334400000000, 0.0040385800000000 ] - [ 0.0023748000000000, -0.0039001700000000, -0.0051552400000000 ] - [ 0.0000871700000000, -0.0001244200000000, 0.0000263900000000 ] - [ 0.0003715600000000, -0.0000901100000000, 0.0000343000000000 ] - [ -0.0002199800000000, 0.0000893600000000, 0.0006263700000000 ] - [ -0.0002290300000000, 0.0001083200000000, -0.0006749600000000 ] - [ 0.0002199800000000, 0.0000893600000000, 0.0006263700000000 ] - [ 0.0002290300000000, 0.0001083200000000, -0.0006749600000000 ] - [ -0.0000871700000000, -0.0001244200000000, 0.0000263900000000 ] - [ -0.0003715600000000, -0.0000901100000000, 0.0000343000000000 ] - [ 0.0000000000000000, 0.0003435500000000, -0.0008348100000000 ] - [ 0.0000000000000000, 0.0007474300000000, 0.0002041000000000 ] - [ 0.0000000000000000, -0.0001440900000000, 0.0005825800000000 ] - [ 0.0000000000000000, -0.0008623700000000, -0.0011244800000000 ] - [ 0.0000000000000000, -0.0009053300000000, 0.0012088200000000 ] - [ 0.0000000000000000, -0.0001793800000000, -0.0005165500000000 ] - [ 0.0000000000000000, 0.0002979100000000, 0.0008015300000000 ] - [ 0.0000000000000000, 0.0007029900000000, -0.0002147400000000 ] - [ 0.0029185600000000, -0.0021728300000000, -0.0036332400000000 ] - [ -0.0023029100000000, 0.0020848300000000, 0.0023724000000000 ] - [ -0.0020914500000000, -0.0021176300000000, 0.0023423300000000 ] - [ 0.0031166900000000, 0.0021662500000000, -0.0036181000000000 ] - [ -0.0029185600000000, -0.0021728300000000, -0.0036332400000000 ] - [ 0.0023029100000000, 0.0020848300000000, 0.0023724000000000 ] - [ 0.0020914500000000, -0.0021176300000000, 0.0023423300000000 ] - [ -0.0031166900000000, 0.0021662500000000, -0.0036181000000000 ] - [ 0.0000000000000000, 0.0146079000000000, -0.7190817900000001 ] - [ 0.0000000000000000, 0.0011260300000000, 0.0089897100000000 ] - [ 0.0000000000000000, -0.0062140900000000, 0.0010376900000000 ] - [ 0.0000000000000000, 0.0040603100000000, 0.0010274000000000 ] - [ 0.0000000000000000, 0.0011301700000000, -0.0018175800000000 ] - [ 0.0000000000000000, 0.0011249800000000, 0.0014661400000000 ] - [ 0.0000000000000000, -0.0008120700000000, 0.0000593800000000 ] - [ 0.0000000000000000, -0.0014449300000000, 0.0000383500000000 ] - [ -0.0006935900000000, 0.0008492600000000, -0.0002222200000000 ] - [ -0.0007065900000000, 0.0008083500000000, 0.0035271800000000 ] - [ 0.0112210600000000, -0.0096019900000000, 0.0053467700000000 ] - [ -0.0098841200000000, 0.0080161100000000, 0.0053856300000000 ] - [ -0.0112210600000000, -0.0096019900000000, 0.0053467700000000 ] - [ 0.0098841200000000, 0.0080161100000000, 0.0053856300000000 ] - [ 0.0006935900000000, 0.0008492600000000, -0.0002222200000000 ] - [ 0.0007065900000000, 0.0008083500000000, 0.0035271800000000 ] - [ 0.0000000000000000, -0.0005369200000000, -0.0038070100000000 ] - [ 0.0000000000000000, -0.0005477300000000, 0.0032633900000000 ] - [ 0.0000000000000000, 0.0179169900000000, 0.0132085900000000 ] - [ 0.0000000000000000, -0.0168120200000000, 0.0131290600000000 ] - [ -0.0006678500000000, 0.0008456900000000, -0.0070334400000000 ] - [ -0.0007012700000000, 0.0007939900000000, 0.0029278800000000 ] - [ -0.0000870000000000, -0.0003764300000000, -0.0000041700000000 ] - [ 0.0014896000000000, -0.0012151000000000, -0.0000225400000000 ] - [ 0.0000870000000000, -0.0003764300000000, -0.0000041700000000 ] - [ -0.0014896000000000, -0.0012151000000000, -0.0000225400000000 ] - [ 0.0006678500000000, 0.0008456900000000, -0.0070334400000000 ] - [ 0.0007012700000000, 0.0007939900000000, 0.0029278800000000 ] - [ 0.0000000000000000, -0.0005721300000000, -0.0026263600000000 ] - [ 0.0000000000000000, -0.0005697900000000, 0.0042287100000000 ] - [ 0.0000000000000000, 0.0002596400000000, -0.0011049800000000 ] - [ 0.0000000000000000, 0.0008787300000000, -0.0011209600000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009228600000000, -0.0020018100000000, -0.0043444200000000 ] - [ 0.0009228600000000, -0.0020018100000000, 0.0043444200000000 ] - [ -0.0072639500000000, 0.0004315200000000, 0.0000000000000000 ] - [ -0.0001985800000000, -0.0001343100000000, 0.0000000000000000 ] - [ 0.0011491200000000, 0.0067461400000000, 0.0000000000000000 ] - [ 0.0010132600000000, -0.0000538900000000, 0.0000000000000000 ] - [ -0.0032915800000000, -0.0022872900000000, -0.0012559000000000 ] - [ -0.0032915800000000, -0.0022872900000000, 0.0012559000000000 ] - [ -0.0004147300000000, 0.0010352100000000, -0.0034558900000000 ] - [ -0.0016823900000000, 0.0000042700000000, 0.0039032200000000 ] - [ -0.0037057400000000, -0.0054791300000000, -0.0044379100000000 ] - [ 0.0005106500000000, -0.0002328600000000, -0.0004947500000000 ] - [ -0.0037057400000000, -0.0054791300000000, 0.0044379100000000 ] - [ 0.0005106500000000, -0.0002328600000000, 0.0004947500000000 ] - [ -0.0016823900000000, 0.0000042700000000, -0.0039032200000000 ] - [ -0.0004147300000000, 0.0010352100000000, 0.0034558900000000 ] - [ -0.0018996600000000, 0.0011230300000000, 0.0006248200000000 ] - [ -0.0040971900000000, -0.0007777900000000, -0.0001078000000000 ] - [ 0.0213308300000000, -0.0146670500000000, -0.0128499800000000 ] - [ 0.0012537700000000, -0.0001208400000000, -0.0021229800000000 ] - [ 0.0012537700000000, -0.0001208400000000, 0.0021229800000000 ] - [ 0.0213308300000000, -0.0146670500000000, 0.0128499800000000 ] - [ -0.0040971900000000, -0.0007777900000000, 0.0001078000000000 ] - [ -0.0018996600000000, 0.0011230300000000, -0.0006248200000000 ] - [ -0.0004884700000000, 0.0006148200000000, 0.0001497900000000 ] - [ -0.0004884700000000, 0.0006148200000000, -0.0001497900000000 ] - [ 0.0019463100000000, -0.0017632200000000, 0.0000000000000000 ] - [ 0.0003832500000000, -0.0004647900000000, 0.0000000000000000 ] - [ -0.0015426600000000, -0.0021402000000000, 0.0000000000000000 ] - [ -0.0003124500000000, -0.0004259800000000, 0.0000000000000000 ] - [ 0.0005875900000000, 0.0008343700000000, 0.0001343400000000 ] - [ 0.0005875900000000, 0.0008343700000000, -0.0001343400000000 ] - [ -0.0000721600000000, 0.0010048700000000, -0.0002498500000000 ] - [ -0.0000517500000000, 0.0018583800000000, -0.0011685600000000 ] - [ -0.0004294100000000, -0.0034739200000000, -0.0006503600000000 ] - [ 0.0000510300000000, -0.0013379200000000, -0.0006959400000000 ] - [ -0.0004294100000000, -0.0034739200000000, 0.0006503600000000 ] - [ 0.0000510300000000, -0.0013379200000000, 0.0006959400000000 ] - [ -0.0000517500000000, 0.0018583800000000, 0.0011685600000000 ] - [ -0.0000721600000000, 0.0010048700000000, 0.0002498500000000 ] - [ 0.0004409200000000, 0.0002139600000000, -0.0004335200000000 ] - [ 0.0007658900000000, 0.0005295400000000, 0.0005365800000000 ] - [ -0.0011348000000000, 0.0006571600000000, -0.0008987800000000 ] - [ -0.0005568600000000, -0.0000081200000000, 0.0001041000000000 ] - [ -0.0005568600000000, -0.0000081200000000, -0.0001041000000000 ] - [ -0.0011348000000000, 0.0006571600000000, 0.0008987800000000 ] - [ 0.0007658900000000, 0.0005295400000000, -0.0005365800000000 ] - [ 0.0004409200000000, 0.0002139600000000, 0.0004335200000000 ] - [ 0.0235027500000000, 0.0176606400000000, 0.0000000000000000 ] - [ -0.0007839500000000, 0.0014000800000000, 0.0000000000000000 ] - [ 0.0054013600000000, 0.0011896300000000, 0.0104900600000000 ] - [ 0.0054013600000000, 0.0011896300000000, -0.0104900600000000 ] - [ -0.0003141900000000, 0.0079030800000000, 0.0000000000000000 ] - [ 0.0000479800000000, 0.0021772900000000, 0.0000000000000000 ] - [ -0.0000022700000000, -0.0024996400000000, -0.0007873400000000 ] - [ -0.0000022700000000, -0.0024996400000000, 0.0007873400000000 ] - [ -0.0648777300000000, 0.0309630200000000, 0.0000000000000000 ] - [ -0.0030752900000000, 0.0025844900000000, 0.0000000000000000 ] - [ 0.0036167300000000, -0.0010089200000000, 0.0005557200000000 ] - [ 0.0036167300000000, -0.0010089200000000, -0.0005557200000000 ] - [ -0.0095233200000000, -0.0014806000000000, -0.0018497700000000 ] - [ -0.0095233200000000, -0.0014806000000000, 0.0018497700000000 ] - [ 0.0078450600000000, 0.0012823600000000, 0.0000000000000000 ] - [ 0.0023544600000000, 0.0018475800000000, 0.0000000000000000 ] - [ 0.0010263500000000, -0.0049783500000000, 0.0000000000000000 ] - [ 0.0000722100000000, -0.0014857600000000, 0.0000000000000000 ] - [ -0.0001198300000000, 0.0009335700000000, 0.0013205000000000 ] - [ -0.0001198300000000, 0.0009335700000000, -0.0013205000000000 ] - [ 0.0009984200000000, 0.0011630800000000, 0.0000000000000000 ] - [ -0.0001723100000000, 0.0004518100000000, 0.0000000000000000 ] - [ -0.0006016400000000, -0.0013881300000000, 0.0005748700000000 ] - [ -0.0006016400000000, -0.0013881300000000, -0.0005748700000000 ] - [ 0.0007464400000000, -0.0006336700000000, 0.0001891000000000 ] - [ 0.0007464400000000, -0.0006336700000000, -0.0001891000000000 ] - [ -0.0008788400000000, 0.0010787000000000, 0.0000000000000000 ] - [ -0.0000316100000000, 0.0000789900000000, 0.0000000000000000 ] - [ 0.0131912200000000, -0.0123607600000000, 0.0000000000000000 ] - [ 0.0005650500000000, -0.0010410100000000, 0.0000000000000000 ] - [ 0.0051217700000000, 0.0019386100000000, -0.0073532900000000 ] - [ 0.0051217700000000, 0.0019386100000000, 0.0073532900000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004930700000000, 0.0018043900000000, 0.0043687900000000 ] - [ -0.0004930700000000, 0.0018043900000000, -0.0043687900000000 ] - [ 0.0067937100000000, -0.0001784900000000, 0.0000000000000000 ] - [ -0.0002742900000000, 0.0003622600000000, 0.0000000000000000 ] - [ -0.0008595000000000, -0.0069277300000000, 0.0000000000000000 ] - [ -0.0005481200000000, 0.0002781400000000, 0.0000000000000000 ] - [ 0.0028344700000000, 0.0020821900000000, 0.0012715100000000 ] - [ 0.0028344700000000, 0.0020821900000000, -0.0012715100000000 ] - [ 0.0004103300000000, 0.0000014500000000, 0.0028805200000000 ] - [ 0.0016792200000000, 0.0010455100000000, -0.0045575000000000 ] - [ 0.0036943800000000, 0.0044465200000000, 0.0038251100000000 ] - [ -0.0005139000000000, -0.0008019400000000, -0.0001140900000000 ] - [ 0.0036943800000000, 0.0044465200000000, -0.0038251100000000 ] - [ -0.0005139000000000, -0.0008019400000000, 0.0001140900000000 ] - [ 0.0016792200000000, 0.0010455100000000, 0.0045575000000000 ] - [ 0.0004103300000000, 0.0000014500000000, -0.0028805200000000 ] - [ 0.0016961400000000, -0.0011243700000000, -0.0006233800000000 ] - [ 0.0039030900000000, 0.0007956300000000, 0.0000900700000000 ] - [ -0.0207584900000000, 0.0140500500000000, 0.0121905300000000 ] - [ -0.0010440600000000, 0.0001292300000000, 0.0021379600000000 ] - [ -0.0010440600000000, 0.0001292300000000, -0.0021379600000000 ] - [ -0.0207584900000000, 0.0140500500000000, -0.0121905300000000 ] - [ 0.0039030900000000, 0.0007956300000000, -0.0000900700000000 ] - [ 0.0016961400000000, -0.0011243700000000, 0.0006233800000000 ] - [ 0.0009603200000000, -0.0008416400000000, -0.0001507000000000 ] - [ 0.0009603200000000, -0.0008416400000000, 0.0001507000000000 ] - [ -0.0024001700000000, 0.0019903500000000, 0.0000000000000000 ] - [ -0.0008507000000000, 0.0006906600000000, 0.0000000000000000 ] - [ 0.0020190900000000, 0.0023704200000000, 0.0000000000000000 ] - [ 0.0007842100000000, 0.0006518900000000, 0.0000000000000000 ] - [ -0.0010510800000000, -0.0010555000000000, -0.0001348900000000 ] - [ -0.0010510800000000, -0.0010555000000000, 0.0001348900000000 ] - [ 0.0000739500000000, 0.0000255200000000, -0.0003566400000000 ] - [ 0.0000546600000000, -0.0008283800000000, 0.0005605000000000 ] - [ 0.0004569400000000, 0.0024438100000000, 0.0000416600000000 ] - [ -0.0000489200000000, 0.0003066000000000, 0.0000889300000000 ] - [ 0.0004569400000000, 0.0024438100000000, -0.0000416600000000 ] - [ -0.0000489200000000, 0.0003066000000000, -0.0000889300000000 ] - [ 0.0000546600000000, -0.0008283800000000, -0.0005605000000000 ] - [ 0.0000739500000000, 0.0000255200000000, 0.0003566400000000 ] - [ -0.0006600000000000, -0.0002105200000000, 0.0004291000000000 ] - [ -0.0009874100000000, -0.0005323700000000, -0.0005439800000000 ] - [ 0.0013516500000000, -0.0006639800000000, 0.0009037300000000 ] - [ 0.0007673800000000, 0.0000066300000000, -0.0001034300000000 ] - [ 0.0007673800000000, 0.0000066300000000, 0.0001034300000000 ] - [ 0.0013516500000000, -0.0006639800000000, -0.0009037300000000 ] - [ -0.0009874100000000, -0.0005323700000000, 0.0005439800000000 ] - [ -0.0006600000000000, -0.0002105200000000, -0.0004291000000000 ] - [ -0.0235055900000000, -0.0155509500000000, 0.0000000000000000 ] - [ 0.0007918200000000, 0.0008275100000000, 0.0000000000000000 ] - [ -0.0053980600000000, -0.0034835900000000, -0.0106151000000000 ] - [ -0.0053980600000000, -0.0034835900000000, 0.0106151000000000 ] - [ 0.0002857200000000, -0.0056694600000000, 0.0000000000000000 ] - [ -0.0000538600000000, 0.0000524800000000, 0.0000000000000000 ] - [ -0.0000049200000000, 0.0002714800000000, 0.0007894400000000 ] - [ -0.0000049200000000, 0.0002714800000000, -0.0007894400000000 ] - [ 0.0628597900000000, -0.0275625100000000, 0.0000000000000000 ] - [ 0.0016779000000000, -0.0009839900000000, 0.0000000000000000 ] - [ -0.0022124900000000, -0.0006097900000000, -0.0005630600000000 ] - [ -0.0022124900000000, -0.0006097900000000, 0.0005630600000000 ] - [ 0.0081466300000000, -0.0001135400000000, 0.0018917000000000 ] - [ 0.0081466300000000, -0.0001135400000000, -0.0018917000000000 ] - [ -0.0064653800000000, 0.0003170900000000, 0.0000000000000000 ] - [ -0.0009478800000000, -0.0002357200000000, 0.0000000000000000 ] - [ -0.0010210900000000, 0.0038907600000000, 0.0000000000000000 ] - [ -0.0000703100000000, 0.0003672600000000, 0.0000000000000000 ] - [ 0.0001232600000000, 0.0001991100000000, -0.0013245300000000 ] - [ 0.0001232600000000, 0.0001991100000000, 0.0013245300000000 ] - [ -0.0024161800000000, 0.0004493000000000, 0.0000000000000000 ] - [ -0.0012388800000000, 0.0011560400000000, 0.0000000000000000 ] - [ 0.0020272400000000, -0.0002347800000000, -0.0005694900000000 ] - [ 0.0020272400000000, -0.0002347800000000, 0.0005694900000000 ] - [ -0.0021651000000000, -0.0009736700000000, -0.0001919600000000 ] - [ -0.0021651000000000, -0.0009736700000000, 0.0001919600000000 ] - [ 0.0022982400000000, 0.0005303600000000, 0.0000000000000000 ] - [ 0.0014437100000000, 0.0015319000000000, 0.0000000000000000 ] - [ -0.0131404600000000, 0.0111005000000000, 0.0000000000000000 ] - [ -0.0005719500000000, -0.0000892000000000, 0.0000000000000000 ] - [ -0.0051370800000000, -0.0008184800000000, 0.0073309700000000 ] - [ -0.0051370800000000, -0.0008184800000000, -0.0073309700000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005818800000000, 0.0040495300000000, 0.0024401900000000 ] - [ -0.0005818800000000, 0.0040495300000000, -0.0024401900000000 ] - [ -0.0090021600000000, 0.0014650600000000, 0.0000000000000000 ] - [ -0.0003699000000000, 0.0003591900000000, 0.0000000000000000 ] - [ 0.0086536600000000, 0.0276747400000000, 0.0000000000000000 ] - [ -0.0002793600000000, 0.0001582600000000, 0.0000000000000000 ] - [ 0.0019909300000000, 0.0028412900000000, 0.0006616000000000 ] - [ 0.0019909300000000, 0.0028412900000000, -0.0006616000000000 ] - [ -0.0003315100000000, 0.0015820000000000, 0.0018976000000000 ] - [ 0.0033398800000000, 0.0025164800000000, -0.0062802100000000 ] - [ -0.0035187000000000, -0.0064648800000000, -0.0039810300000000 ] - [ -0.0002533700000000, -0.0008046600000000, -0.0001642000000000 ] - [ -0.0035187000000000, -0.0064648800000000, 0.0039810300000000 ] - [ -0.0002533700000000, -0.0008046600000000, 0.0001642000000000 ] - [ 0.0033398800000000, 0.0025164800000000, 0.0062802100000000 ] - [ -0.0003315100000000, 0.0015820000000000, -0.0018976000000000 ] - [ 0.0000523600000000, 0.0002842400000000, -0.0003721400000000 ] - [ 0.0013679200000000, 0.0013851300000000, 0.0006345400000000 ] - [ -0.0172745500000000, 0.0280900300000000, 0.0187657000000000 ] - [ 0.0007789100000000, 0.0015895700000000, 0.0020659800000000 ] - [ 0.0007789100000000, 0.0015895700000000, -0.0020659800000000 ] - [ -0.0172745500000000, 0.0280900300000000, -0.0187657000000000 ] - [ 0.0013679200000000, 0.0013851300000000, -0.0006345400000000 ] - [ 0.0000523600000000, 0.0002842400000000, 0.0003721400000000 ] - [ 0.0007833300000000, -0.0010666800000000, 0.0000306100000000 ] - [ 0.0007833300000000, -0.0010666800000000, -0.0000306100000000 ] - [ -0.0001887900000000, -0.0024606400000000, 0.0000000000000000 ] - [ -0.0008008800000000, 0.0005183300000000, 0.0000000000000000 ] - [ -0.0023871500000000, -0.0025571300000000, 0.0000000000000000 ] - [ 0.0004347400000000, 0.0003421800000000, 0.0000000000000000 ] - [ -0.0013349500000000, -0.0016834900000000, 0.0000112900000000 ] - [ -0.0013349500000000, -0.0016834900000000, -0.0000112900000000 ] - [ -0.0000258700000000, -0.0003394500000000, -0.0000982000000000 ] - [ -0.0000203200000000, -0.0008260900000000, 0.0005093300000000 ] - [ -0.0025663200000000, -0.0025079800000000, 0.0000516200000000 ] - [ -0.0001491500000000, 0.0002394700000000, -0.0001086200000000 ] - [ -0.0025663200000000, -0.0025079800000000, -0.0000516200000000 ] - [ -0.0001491500000000, 0.0002394700000000, 0.0001086200000000 ] - [ -0.0000203200000000, -0.0008260900000000, -0.0005093300000000 ] - [ -0.0000258700000000, -0.0003394500000000, 0.0000982000000000 ] - [ 0.0008297900000000, -0.0013749200000000, 0.0007848900000000 ] - [ -0.0002976800000000, -0.0015944600000000, -0.0002540100000000 ] - [ 0.0010146300000000, -0.0014661800000000, 0.0011692700000000 ] - [ -0.0000626000000000, -0.0007061400000000, -0.0001316600000000 ] - [ -0.0000626000000000, -0.0007061400000000, 0.0001316600000000 ] - [ 0.0010146300000000, -0.0014661800000000, -0.0011692700000000 ] - [ -0.0002976800000000, -0.0015944600000000, 0.0002540100000000 ] - [ 0.0008297900000000, -0.0013749200000000, -0.0007848900000000 ] - [ 0.0221156500000000, 0.0193618600000000, 0.0000000000000000 ] - [ 0.0006007000000000, 0.0009730300000000, 0.0000000000000000 ] - [ -0.0015477100000000, -0.0090690600000000, -0.0088265100000000 ] - [ -0.0015477100000000, -0.0090690600000000, 0.0088265100000000 ] - [ 0.0040601100000000, 0.0075953700000000, 0.0000000000000000 ] - [ 0.0002760400000000, 0.0004743600000000, 0.0000000000000000 ] - [ 0.0004465500000000, 0.0010904100000000, 0.0004179000000000 ] - [ 0.0004465500000000, 0.0010904100000000, -0.0004179000000000 ] - [ 0.0283849500000000, -0.1035305300000000, 0.0000000000000000 ] - [ 0.0010768900000000, -0.0007308400000000, 0.0000000000000000 ] - [ 0.0005046600000000, -0.0014701200000000, 0.0013758100000000 ] - [ 0.0005046600000000, -0.0014701200000000, -0.0013758100000000 ] - [ -0.0000093500000000, 0.0013285600000000, 0.0095708400000000 ] - [ -0.0000093500000000, 0.0013285600000000, -0.0095708400000000 ] - [ 0.0002211700000000, -0.0036330900000000, 0.0000000000000000 ] - [ -0.0003344800000000, -0.0000041900000000, 0.0000000000000000 ] - [ -0.0018069400000000, 0.0042656600000000, 0.0000000000000000 ] - [ -0.0003163800000000, -0.0004599000000000, 0.0000000000000000 ] - [ -0.0001026500000000, 0.0028543600000000, 0.0004299300000000 ] - [ -0.0001026500000000, 0.0028543600000000, -0.0004299300000000 ] - [ -0.0003524700000000, 0.0031867900000000, 0.0000000000000000 ] - [ -0.0010600400000000, 0.0013016000000000, 0.0000000000000000 ] - [ 0.0001288800000000, 0.0016644200000000, -0.0019961100000000 ] - [ 0.0001288800000000, 0.0016644200000000, 0.0019961100000000 ] - [ -0.0008785300000000, -0.0003398500000000, -0.0010387300000000 ] - [ -0.0008785300000000, -0.0003398500000000, 0.0010387300000000 ] - [ 0.0004319500000000, 0.0042372900000000, 0.0000000000000000 ] - [ 0.0014367800000000, 0.0016808400000000, 0.0000000000000000 ] - [ -0.0117157300000000, 0.0068442000000000, 0.0000000000000000 ] - [ -0.0006567000000000, 0.0002710500000000, 0.0000000000000000 ] - [ -0.0014935300000000, -0.0034682900000000, 0.0011093800000000 ] - [ -0.0014935300000000, -0.0034682900000000, -0.0011093800000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010022500000000, -0.0042448000000000, -0.0024855400000000 ] - [ 0.0010022500000000, -0.0042448000000000, 0.0024855400000000 ] - [ 0.0085949300000000, -0.0012469000000000, 0.0000000000000000 ] - [ -0.0001024500000000, -0.0001356800000000, 0.0000000000000000 ] - [ -0.0091247700000000, -0.0288426200000000, 0.0000000000000000 ] - [ 0.0007445400000000, 0.0000603300000000, 0.0000000000000000 ] - [ -0.0024699700000000, -0.0030515400000000, -0.0006539300000000 ] - [ -0.0024699700000000, -0.0030515400000000, 0.0006539300000000 ] - [ 0.0003196300000000, -0.0005261100000000, -0.0025003400000000 ] - [ -0.0033167700000000, -0.0014467200000000, 0.0056207400000000 ] - [ 0.0035061100000000, 0.0054350300000000, 0.0033640300000000 ] - [ 0.0002503700000000, -0.0002362200000000, -0.0004445600000000 ] - [ 0.0035061100000000, 0.0054350300000000, -0.0033640300000000 ] - [ 0.0002503700000000, -0.0002362200000000, 0.0004445600000000 ] - [ -0.0033167700000000, -0.0014467200000000, -0.0056207400000000 ] - [ 0.0003196300000000, -0.0005261100000000, 0.0025003400000000 ] - [ -0.0002571100000000, -0.0002865200000000, 0.0003708100000000 ] - [ -0.0015621900000000, -0.0013896900000000, -0.0006432700000000 ] - [ 0.0180787800000000, -0.0284737200000000, -0.0194615500000000 ] - [ -0.0005726600000000, -0.0015932600000000, -0.0020540900000000 ] - [ -0.0005726600000000, -0.0015932600000000, 0.0020540900000000 ] - [ 0.0180787800000000, -0.0284737200000000, 0.0194615500000000 ] - [ -0.0015621900000000, -0.0013896900000000, 0.0006432700000000 ] - [ -0.0002571100000000, -0.0002865200000000, -0.0003708100000000 ] - [ -0.0003136100000000, 0.0008395600000000, -0.0000294900000000 ] - [ -0.0003136100000000, 0.0008395600000000, 0.0000294900000000 ] - [ -0.0002938100000000, 0.0026737000000000, 0.0000000000000000 ] - [ 0.0003284500000000, -0.0002908400000000, 0.0000000000000000 ] - [ 0.0028372400000000, 0.0027675600000000, 0.0000000000000000 ] - [ 0.0000346100000000, -0.0001180500000000, 0.0000000000000000 ] - [ 0.0008630400000000, 0.0014529500000000, -0.0000093300000000 ] - [ 0.0008630400000000, 0.0014529500000000, 0.0000093300000000 ] - [ 0.0000250400000000, 0.0013617100000000, -0.0005022000000000 ] - [ 0.0000199200000000, 0.0018488700000000, -0.0011151500000000 ] - [ 0.0025467000000000, 0.0014800800000000, -0.0006512700000000 ] - [ 0.0001486300000000, -0.0012622500000000, -0.0004925200000000 ] - [ 0.0025467000000000, 0.0014800800000000, 0.0006512700000000 ] - [ 0.0001486300000000, -0.0012622500000000, 0.0004925200000000 ] - [ 0.0000199200000000, 0.0018488700000000, 0.0011151500000000 ] - [ 0.0000250400000000, 0.0013617100000000, 0.0005022000000000 ] - [ -0.0010333300000000, 0.0013681900000000, -0.0007763100000000 ] - [ 0.0000894400000000, 0.0015900700000000, 0.0002451900000000 ] - [ -0.0007963600000000, 0.0014575900000000, -0.0011573600000000 ] - [ 0.0002727100000000, 0.0007046000000000, 0.0001282600000000 ] - [ 0.0002727100000000, 0.0007046000000000, -0.0001282600000000 ] - [ -0.0007963600000000, 0.0014575900000000, 0.0011573600000000 ] - [ 0.0000894400000000, 0.0015900700000000, -0.0002451900000000 ] - [ -0.0010333300000000, 0.0013681900000000, 0.0007763100000000 ] - [ -0.0222116300000000, -0.0173135300000000, 0.0000000000000000 ] - [ -0.0005920800000000, 0.0012692300000000, 0.0000000000000000 ] - [ 0.0016287500000000, 0.0067325700000000, 0.0087913800000000 ] - [ 0.0016287500000000, 0.0067325700000000, -0.0087913800000000 ] - [ -0.0040156800000000, -0.0053466200000000, 0.0000000000000000 ] - [ -0.0002745400000000, 0.0017500300000000, 0.0000000000000000 ] - [ -0.0004412900000000, -0.0033055100000000, -0.0004203100000000 ] - [ -0.0004412900000000, -0.0033055100000000, 0.0004203100000000 ] - [ -0.0301315700000000, 0.1075038800000000, 0.0000000000000000 ] - [ -0.0024930200000000, 0.0023382000000000, 0.0000000000000000 ] - [ 0.0009045700000000, -0.0001364300000000, -0.0013781200000000 ] - [ 0.0009045700000000, -0.0001364300000000, 0.0013781200000000 ] - [ -0.0013791700000000, -0.0029189700000000, -0.0096206600000000 ] - [ -0.0013791700000000, -0.0029189700000000, 0.0096206600000000 ] - [ 0.0011874400000000, 0.0052486600000000, 0.0000000000000000 ] - [ 0.0017482600000000, 0.0016151500000000, 0.0000000000000000 ] - [ 0.0017965000000000, -0.0053731000000000, 0.0000000000000000 ] - [ 0.0003113400000000, -0.0006808600000000, 0.0000000000000000 ] - [ 0.0001010000000000, -0.0017133100000000, -0.0004362200000000 ] - [ 0.0001010000000000, -0.0017133100000000, 0.0004362200000000 ] - [ -0.0010605000000000, -0.0015632100000000, 0.0000000000000000 ] - [ -0.0003524000000000, 0.0003098200000000, 0.0000000000000000 ] - [ 0.0012823800000000, -0.0032735000000000, 0.0019831700000000 ] - [ 0.0012823800000000, -0.0032735000000000, -0.0019831700000000 ] - [ -0.0005339800000000, -0.0012713500000000, 0.0010296200000000 ] - [ -0.0005339800000000, -0.0012713500000000, -0.0010296200000000 ] - [ 0.0009782600000000, -0.0026131500000000, 0.0000000000000000 ] - [ -0.0000147500000000, -0.0000601900000000, 0.0000000000000000 ] - [ 0.0118080200000000, -0.0079813000000000, 0.0000000000000000 ] - [ 0.0006509800000000, -0.0013957100000000, 0.0000000000000000 ] - [ 0.0014604300000000, 0.0045712900000000, -0.0010759700000000 ] - [ 0.0014604300000000, 0.0045712900000000, 0.0010759700000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0061000100000000, 0.0025350700000000, -0.0044147000000000 ] - [ 0.0066335700000000, -0.0027877300000000, -0.0044103200000000 ] - [ -0.0002580200000000, 0.0001124300000000, 0.0007979000000000 ] - [ -0.0002325000000000, 0.0001122600000000, -0.0009391100000000 ] - [ 0.0002481100000000, 0.0001468600000000, 0.0017828400000000 ] - [ 0.0002363800000000, 0.0001146800000000, -0.0021878400000000 ] - [ -0.0045259600000000, -0.0011797500000000, -0.0003773500000000 ] - [ 0.0041005700000000, 0.0009590200000000, -0.0003685000000000 ] - [ -0.0017582000000000, 0.0035478000000000, -0.0036821600000000 ] - [ 0.0024830600000000, -0.0014346500000000, -0.0002446000000000 ] - [ 0.0006262800000000, 0.0007306300000000, 0.0014361000000000 ] - [ 0.0005713700000000, -0.0007351700000000, -0.0021214900000000 ] - [ -0.0006553200000000, -0.0017978900000000, 0.0020736500000000 ] - [ -0.0005689700000000, -0.0002925000000000, -0.0015201000000000 ] - [ -0.0024863300000000, 0.0024410700000000, 0.0003001000000000 ] - [ 0.0017801500000000, -0.0025447500000000, -0.0030794300000000 ] - [ 0.0012187300000000, -0.0014570600000000, -0.0026656900000000 ] - [ -0.0022891300000000, 0.0014612700000000, 0.0026885100000000 ] - [ -0.0123443900000000, 0.0148315200000000, 0.0235959200000000 ] - [ -0.0006170900000000, -0.0013634100000000, -0.0054956700000000 ] - [ 0.0008151000000000, 0.0013728900000000, -0.0055011100000000 ] - [ 0.0133696600000000, -0.0156665100000000, 0.0243632200000000 ] - [ 0.0020766300000000, -0.0014561800000000, 0.0026788900000000 ] - [ -0.0014379600000000, 0.0014682100000000, -0.0026642400000000 ] - [ 0.0003031300000000, -0.0000367200000000, 0.0000324200000000 ] - [ 0.0001582300000000, -0.0001818500000000, 0.0000358000000000 ] - [ -0.0002280300000000, 0.0001122300000000, 0.0011665500000000 ] - [ -0.0002307800000000, 0.0001087600000000, -0.0008365600000000 ] - [ 0.0002353700000000, 0.0001119700000000, 0.0013505700000000 ] - [ 0.0002312300000000, 0.0001086000000000, -0.0006703800000000 ] - [ 0.0003170000000000, 0.0003708300000000, 0.0000749300000000 ] - [ -0.0007823800000000, -0.0005908800000000, 0.0000778500000000 ] - [ 0.0002770100000000, 0.0003203400000000, -0.0005877100000000 ] - [ -0.0003797000000000, 0.0004584200000000, 0.0003869500000000 ] - [ 0.0006808500000000, 0.0014333200000000, 0.0023757500000000 ] - [ 0.0000064000000000, -0.0015617800000000, -0.0021196200000000 ] - [ -0.0006699800000000, -0.0024573800000000, 0.0029872500000000 ] - [ -0.0000065100000000, 0.0005270300000000, -0.0015154800000000 ] - [ 0.0003788100000000, 0.0005720000000000, 0.0009883500000000 ] - [ -0.0002790000000000, 0.0007137400000000, 0.0000192800000000 ] - [ -0.0006361500000000, 0.0006158200000000, -0.0012226300000000 ] - [ 0.0002810500000000, -0.0004023100000000, 0.0010871100000000 ] - [ 0.0002480300000000, 0.0001113000000000, 0.0008483900000000 ] - [ -0.0000068100000000, -0.0001530800000000, -0.0007978800000000 ] - [ 0.0002192500000000, 0.0001511300000000, -0.0008043400000000 ] - [ -0.0000411900000000, -0.0001088300000000, 0.0008582000000000 ] - [ -0.0004914800000000, 0.0003999800000000, 0.0010786200000000 ] - [ 0.0004238800000000, -0.0006183900000000, -0.0012173100000000 ] - [ 0.0000723900000000, 0.0011560200000000, -0.0002223100000000 ] - [ -0.0000051900000000, 0.0011054900000000, 0.0035269400000000 ] - [ 0.0135147100000000, -0.0078950400000000, 0.0053825400000000 ] - [ -0.0136816700000000, 0.0057945100000000, 0.0053523400000000 ] - [ -0.0000109400000000, 0.0011043700000000, -0.0070326400000000 ] - [ 0.0000013100000000, 0.0011165200000000, 0.0029275800000000 ] - [ -0.0005855600000000, -0.0004000300000000, -0.0000089400000000 ] - [ 0.0005872000000000, -0.0018328200000000, -0.0000165800000000 ] - [ -0.0015791400000000, 0.0016788300000000, -0.0672456200000000 ] - [ -0.0007004900000000, 0.0008043100000000, 0.0062166900000000 ] - [ 0.0012656300000000, 0.0005642700000000, 0.0000065400000000 ] - [ 0.0001462200000000, -0.0021891900000000, -0.0000061800000000 ] - [ 0.0011791600000000, 0.0087222000000000, 0.0115102300000000 ] - [ -0.0025615800000000, -0.0104673400000000, 0.0115652600000000 ] - [ 0.0007140800000000, 0.0008051400000000, -0.0036996100000000 ] - [ 0.0007031900000000, 0.0008049400000000, 0.0032605500000000 ] - [ 0.0000051200000000, -0.0005734600000000, -0.0027057900000000 ] - [ -0.0000010000000000, -0.0005570500000000, 0.0020017500000000 ] - [ 0.0003087900000000, 0.0009294000000000, -0.0001362100000000 ] - [ -0.0003107900000000, 0.0002008200000000, -0.0001484300000000 ] - [ -0.0007027800000000, 0.0008032100000000, -0.0006195800000000 ] - [ -0.0007015100000000, 0.0007995400000000, 0.0007243400000000 ] - [ 0.0012771900000000, -0.0027933200000000, 0.0003732100000000 ] - [ 0.0001324000000000, 0.0011856000000000, 0.0003598300000000 ] - [ -0.0008933300000000, -0.0018340000000000, 0.0000695700000000 ] - [ -0.0005130800000000, 0.0002326300000000, 0.0000625200000000 ] - [ 0.0007072800000000, 0.0008076300000000, -0.0010600200000000 ] - [ 0.0007039000000000, 0.0008035800000000, 0.0012431900000000 ] - [ -0.0000195200000000, -0.0005509200000000, -0.0150333800000000 ] - [ 0.0000018500000000, -0.0005641900000000, 0.0040653100000000 ] - [ -0.0080444300000000, -0.0015295800000000, 0.0078142200000000 ] - [ 0.0080966200000000, 0.0026455600000000, 0.0078317400000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008244200000000, -0.0005056100000000, -0.0000757800000000 ] - [ 0.0008244200000000, -0.0005056100000000, 0.0000757800000000 ] - [ 0.0007103800000000, -0.0005050000000000, 0.0000000000000000 ] - [ -0.0000433300000000, 0.0000590900000000, 0.0000000000000000 ] - [ 0.0011784500000000, 0.0007200600000000, 0.0000000000000000 ] - [ 0.0004318100000000, 0.0001628500000000, 0.0000000000000000 ] - [ 0.0003186300000000, 0.0002412900000000, 0.0000535500000000 ] - [ 0.0003186300000000, 0.0002412900000000, -0.0000535500000000 ] - [ 0.0004413400000000, 0.0005169900000000, -0.0003239700000000 ] - [ 0.0004281200000000, 0.0004833300000000, -0.0002594900000000 ] - [ 0.0008468800000000, -0.0005191200000000, -0.0003026500000000 ] - [ 0.0001116600000000, -0.0005221400000000, -0.0003071300000000 ] - [ 0.0008468800000000, -0.0005191200000000, 0.0003026500000000 ] - [ 0.0001116600000000, -0.0005221400000000, 0.0003071300000000 ] - [ 0.0004281200000000, 0.0004833300000000, 0.0002594900000000 ] - [ 0.0004413400000000, 0.0005169900000000, 0.0003239700000000 ] - [ -0.0003938300000000, 0.0000409700000000, 0.0000025600000000 ] - [ -0.0009181800000000, -0.0005690000000000, 0.0006488700000000 ] - [ -0.0007002100000000, 0.0005624100000000, 0.0006418300000000 ] - [ -0.0001781200000000, -0.0000438300000000, 0.0000025200000000 ] - [ -0.0001781200000000, -0.0000438300000000, -0.0000025200000000 ] - [ -0.0007002100000000, 0.0005624100000000, -0.0006418300000000 ] - [ -0.0009181800000000, -0.0005690000000000, -0.0006488700000000 ] - [ -0.0003938300000000, 0.0000409700000000, -0.0000025600000000 ] - [ -0.0034065400000000, 0.0018609300000000, -0.0008929200000000 ] - [ -0.0034065400000000, 0.0018609300000000, 0.0008929200000000 ] - [ -0.0075297000000000, 0.0029305000000000, 0.0000000000000000 ] - [ -0.0015899100000000, 0.0006127400000000, 0.0000000000000000 ] - [ -0.0070364000000000, -0.0026895100000000, 0.0000000000000000 ] - [ -0.0011145200000000, -0.0003843900000000, 0.0000000000000000 ] - [ -0.0038789700000000, -0.0020902300000000, 0.0008960800000000 ] - [ -0.0038789700000000, -0.0020902300000000, -0.0008960800000000 ] - [ -0.0011610500000000, 0.0005106100000000, -0.0002985200000000 ] - [ -0.0018760700000000, 0.0005112100000000, -0.0003040200000000 ] - [ -0.0024277000000000, -0.0005001500000000, -0.0002919900000000 ] - [ -0.0012340600000000, -0.0005103600000000, -0.0002993200000000 ] - [ -0.0024277000000000, -0.0005001500000000, 0.0002919900000000 ] - [ -0.0012340600000000, -0.0005103600000000, 0.0002993200000000 ] - [ -0.0018760700000000, 0.0005112100000000, 0.0003040200000000 ] - [ -0.0011610500000000, 0.0005106100000000, 0.0002985200000000 ] - [ 0.0017796000000000, -0.0018512600000000, 0.0019914200000000 ] - [ 0.0103789600000000, 0.0060578400000000, 0.0033589600000000 ] - [ 0.0103157100000000, -0.0057338700000000, 0.0030418600000000 ] - [ 0.0019866600000000, 0.0018501300000000, 0.0019842300000000 ] - [ 0.0019866600000000, 0.0018501300000000, -0.0019842300000000 ] - [ 0.0103157100000000, -0.0057338700000000, -0.0030418600000000 ] - [ 0.0103789600000000, 0.0060578400000000, -0.0033589600000000 ] - [ 0.0017796000000000, -0.0018512600000000, -0.0019914200000000 ] - [ -0.0020583300000000, 0.0011280300000000, 0.0000000000000000 ] - [ -0.0007126900000000, 0.0011255800000000, 0.0000000000000000 ] - [ -0.0007530000000000, -0.0010814800000000, 0.0000607000000000 ] - [ -0.0007530000000000, -0.0010814800000000, -0.0000607000000000 ] - [ 0.0126861300000000, 0.0010711300000000, 0.0000000000000000 ] - [ 0.0028995300000000, 0.0011128600000000, 0.0000000000000000 ] - [ 0.0060889200000000, -0.0011104600000000, -0.0000052500000000 ] - [ 0.0060889200000000, -0.0011104600000000, 0.0000052500000000 ] - [ 0.0002977500000000, -0.0009771500000000, 0.0000000000000000 ] - [ -0.0006437700000000, 0.0004987900000000, 0.0000000000000000 ] - [ 0.0005916600000000, -0.0009050200000000, 0.0003094600000000 ] - [ 0.0005916600000000, -0.0009050200000000, -0.0003094600000000 ] - [ -0.0008352800000000, -0.0007018000000000, -0.0003090900000000 ] - [ -0.0008352800000000, -0.0007018000000000, 0.0003090900000000 ] - [ 0.0017474600000000, 0.0026229900000000, 0.0000000000000000 ] - [ 0.0007860000000000, 0.0011267600000000, 0.0000000000000000 ] - [ -0.0635761700000000, -0.0012938200000000, 0.0000000000000000 ] - [ -0.0021119000000000, -0.0005811000000000, 0.0000000000000000 ] - [ -0.0089125200000000, 0.0005689100000000, 0.0000015100000000 ] - [ -0.0089125200000000, 0.0005689100000000, -0.0000015100000000 ] - [ 0.0124070700000000, -0.0108690900000000, 0.0000000000000000 ] - [ -0.0001427200000000, 0.0001574800000000, 0.0000000000000000 ] - [ 0.0058463000000000, -0.0022963700000000, -0.0080973200000000 ] - [ 0.0058463000000000, -0.0022963700000000, 0.0080973200000000 ] - [ 0.0044146000000000, 0.0006618100000000, 0.0080440100000000 ] - [ 0.0044146000000000, 0.0006618100000000, -0.0080440100000000 ] - [ 0.0139266300000000, 0.0126569300000000, 0.0000000000000000 ] - [ 0.0012826500000000, 0.0014690000000000, 0.0000000000000000 ] - [ 0.0009815800000000, -0.0005644900000000, 0.0000000000000000 ] - [ 0.0002847600000000, -0.0005669300000000, 0.0000000000000000 ] - [ 0.0007716800000000, 0.0005625900000000, -0.0000003000000000 ] - [ 0.0007716800000000, 0.0005625900000000, 0.0000003000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0037242900000000, -0.0044309600000000, -0.0028143200000000 ] - [ 0.0037242900000000, -0.0044309600000000, 0.0028143200000000 ] - [ 0.0012608100000000, -0.0025211900000000, 0.0000000000000000 ] - [ 0.0003394400000000, -0.0008946800000000, 0.0000000000000000 ] - [ -0.0012608100000000, -0.0025211900000000, 0.0000000000000000 ] - [ -0.0003394400000000, -0.0008946800000000, 0.0000000000000000 ] - [ -0.0037242900000000, -0.0044309600000000, -0.0028143200000000 ] - [ -0.0037242900000000, -0.0044309600000000, 0.0028143200000000 ] - [ 0.0000000000000000, 0.0012234600000000, -0.0059448600000000 ] - [ 0.0000000000000000, -0.0010965200000000, 0.0042900800000000 ] - [ 0.0000000000000000, -0.0031902900000000, -0.0010892400000000 ] - [ 0.0000000000000000, -0.0017833100000000, -0.0008253200000000 ] - [ 0.0000000000000000, -0.0031902900000000, 0.0010892400000000 ] - [ 0.0000000000000000, -0.0017833100000000, 0.0008253200000000 ] - [ 0.0000000000000000, -0.0010965200000000, -0.0042900800000000 ] - [ 0.0000000000000000, 0.0012234600000000, 0.0059448600000000 ] - [ -0.0005308800000000, -0.0003239700000000, -0.0002042800000000 ] - [ -0.0014513100000000, -0.0015937000000000, 0.0016941100000000 ] - [ 0.0014513100000000, -0.0015937000000000, -0.0016941100000000 ] - [ 0.0005308800000000, -0.0003239700000000, 0.0002042800000000 ] - [ 0.0005308800000000, -0.0003239700000000, -0.0002042800000000 ] - [ 0.0014513100000000, -0.0015937000000000, 0.0016941100000000 ] - [ -0.0014513100000000, -0.0015937000000000, -0.0016941100000000 ] - [ -0.0005308800000000, -0.0003239700000000, 0.0002042800000000 ] - [ 0.0009238800000000, -0.0006388100000000, 0.0004487900000000 ] - [ 0.0009238800000000, -0.0006388100000000, -0.0004487900000000 ] - [ -0.0015116500000000, 0.0021689500000000, 0.0000000000000000 ] - [ -0.0006000800000000, 0.0003769700000000, 0.0000000000000000 ] - [ 0.0015116500000000, 0.0021689500000000, 0.0000000000000000 ] - [ 0.0006000800000000, 0.0003769700000000, 0.0000000000000000 ] - [ -0.0009238800000000, -0.0006388100000000, 0.0004487900000000 ] - [ -0.0009238800000000, -0.0006388100000000, -0.0004487900000000 ] - [ 0.0000000000000000, -0.0006200100000000, 0.0002456900000000 ] - [ 0.0000000000000000, -0.0004800500000000, -0.0004717200000000 ] - [ 0.0000000000000000, 0.0010822500000000, 0.0002314300000000 ] - [ 0.0000000000000000, 0.0002988200000000, -0.0003239500000000 ] - [ 0.0000000000000000, 0.0010822500000000, -0.0002314300000000 ] - [ 0.0000000000000000, 0.0002988200000000, 0.0003239500000000 ] - [ 0.0000000000000000, -0.0004800500000000, 0.0004717200000000 ] - [ 0.0000000000000000, -0.0006200100000000, -0.0002456900000000 ] - [ -0.0001998200000000, 0.0005737700000000, 0.0015219700000000 ] - [ 0.0066577900000000, 0.0181211300000000, 0.0065444600000000 ] - [ -0.0066577900000000, 0.0181211300000000, -0.0065444600000000 ] - [ 0.0001998200000000, 0.0005737700000000, -0.0015219700000000 ] - [ 0.0001998200000000, 0.0005737700000000, 0.0015219700000000 ] - [ -0.0066577900000000, 0.0181211300000000, 0.0065444600000000 ] - [ 0.0066577900000000, 0.0181211300000000, -0.0065444600000000 ] - [ -0.0001998200000000, 0.0005737700000000, -0.0015219700000000 ] - [ 0.0000000000000000, 0.0069803800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0034328600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0093738200000000, 0.0172575300000000 ] - [ 0.0000000000000000, 0.0093738200000000, -0.0172575300000000 ] - [ 0.0000000000000000, -0.0020784100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001653000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010470900000000, -0.0003112900000000 ] - [ 0.0000000000000000, 0.0010470900000000, 0.0003112900000000 ] - [ -0.0051141900000000, 0.0056044700000000, 0.0000000000000000 ] - [ -0.0016283500000000, 0.0009167800000000, 0.0000000000000000 ] - [ 0.0010703800000000, 0.0014639200000000, 0.0003599200000000 ] - [ 0.0010703800000000, 0.0014639200000000, -0.0003599200000000 ] - [ -0.0010703800000000, 0.0014639200000000, 0.0003599200000000 ] - [ -0.0010703800000000, 0.0014639200000000, -0.0003599200000000 ] - [ 0.0051141900000000, 0.0056044700000000, 0.0000000000000000 ] - [ 0.0016283500000000, 0.0009167800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0925525300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0034386500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0057290000000000, -0.0085210600000000 ] - [ 0.0000000000000000, 0.0057290000000000, 0.0085210600000000 ] - [ -0.0124778000000000, 0.0082243700000000, 0.0000000000000000 ] - [ -0.0011777900000000, 0.0016340400000000, 0.0000000000000000 ] - [ 0.0020703900000000, -0.0048054700000000, -0.0020664200000000 ] - [ 0.0020703900000000, -0.0048054700000000, 0.0020664200000000 ] - [ -0.0020703900000000, -0.0048054700000000, -0.0020664200000000 ] - [ -0.0020703900000000, -0.0048054700000000, 0.0020664200000000 ] - [ 0.0124778000000000, 0.0082243700000000, 0.0000000000000000 ] - [ 0.0011777900000000, 0.0016340400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0013650700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005322200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010289500000000, 0.0008662800000000 ] - [ 0.0000000000000000, -0.0010289500000000, -0.0008662800000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0032995800000000, 0.0042625200000000, 0.0028480100000000 ] - [ -0.0032995800000000, 0.0042625200000000, -0.0028480100000000 ] - [ -0.0017279900000000, 0.0027553100000000, 0.0000000000000000 ] - [ -0.0008131000000000, 0.0011256600000000, 0.0000000000000000 ] - [ 0.0017279900000000, 0.0027553100000000, 0.0000000000000000 ] - [ 0.0008131000000000, 0.0011256600000000, 0.0000000000000000 ] - [ 0.0032995800000000, 0.0042625200000000, 0.0028480100000000 ] - [ 0.0032995800000000, 0.0042625200000000, -0.0028480100000000 ] - [ 0.0000000000000000, -0.0002000300000000, 0.0054079500000000 ] - [ 0.0000000000000000, 0.0020849700000000, -0.0048850600000000 ] - [ 0.0000000000000000, 0.0021703900000000, 0.0004966300000000 ] - [ 0.0000000000000000, 0.0007631200000000, 0.0002219900000000 ] - [ 0.0000000000000000, 0.0021703900000000, -0.0004966300000000 ] - [ 0.0000000000000000, 0.0007631200000000, -0.0002219900000000 ] - [ 0.0000000000000000, 0.0020849700000000, 0.0048850600000000 ] - [ 0.0000000000000000, -0.0002000300000000, -0.0054079500000000 ] - [ 0.0003273200000000, 0.0003261900000000, 0.0002083000000000 ] - [ 0.0012574100000000, 0.0016135500000000, -0.0017139700000000 ] - [ -0.0012574100000000, 0.0016135500000000, 0.0017139700000000 ] - [ -0.0003273200000000, 0.0003261900000000, -0.0002083000000000 ] - [ -0.0003273200000000, 0.0003261900000000, 0.0002083000000000 ] - [ -0.0012574100000000, 0.0016135500000000, -0.0017139700000000 ] - [ 0.0012574100000000, 0.0016135500000000, 0.0017139700000000 ] - [ 0.0003273200000000, 0.0003261900000000, -0.0002083000000000 ] - [ -0.0004796000000000, 0.0004356600000000, -0.0004566000000000 ] - [ -0.0004796000000000, 0.0004356600000000, 0.0004566000000000 ] - [ 0.0010647400000000, -0.0019695900000000, 0.0000000000000000 ] - [ 0.0001440600000000, -0.0001673500000000, 0.0000000000000000 ] - [ -0.0010647400000000, -0.0019695900000000, 0.0000000000000000 ] - [ -0.0001440600000000, -0.0001673500000000, 0.0000000000000000 ] - [ 0.0004796000000000, 0.0004356600000000, -0.0004566000000000 ] - [ 0.0004796000000000, 0.0004356600000000, 0.0004566000000000 ] - [ 0.0000000000000000, 0.0016699500000000, -0.0008598800000000 ] - [ 0.0000000000000000, 0.0015262200000000, -0.0001343000000000 ] - [ 0.0000000000000000, -0.0021318500000000, -0.0008407400000000 ] - [ 0.0000000000000000, -0.0013369200000000, -0.0002781200000000 ] - [ 0.0000000000000000, -0.0021318500000000, 0.0008407400000000 ] - [ 0.0000000000000000, -0.0013369200000000, 0.0002781200000000 ] - [ 0.0000000000000000, 0.0015262200000000, 0.0001343000000000 ] - [ 0.0000000000000000, 0.0016699500000000, 0.0008598800000000 ] - [ -0.0000137700000000, -0.0005810200000000, -0.0015428900000000 ] - [ -0.0064512100000000, -0.0178181800000000, -0.0061288700000000 ] - [ 0.0064512100000000, -0.0178181800000000, 0.0061288700000000 ] - [ 0.0000137700000000, -0.0005810200000000, 0.0015428900000000 ] - [ 0.0000137700000000, -0.0005810200000000, -0.0015428900000000 ] - [ 0.0064512100000000, -0.0178181800000000, -0.0061288700000000 ] - [ -0.0064512100000000, -0.0178181800000000, 0.0061288700000000 ] - [ -0.0000137700000000, -0.0005810200000000, 0.0015428900000000 ] - [ 0.0000000000000000, -0.0047870900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0012329100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0117279200000000, -0.0174740700000000 ] - [ 0.0000000000000000, -0.0117279200000000, 0.0174740700000000 ] - [ 0.0000000000000000, 0.0043593900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0020807400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0033092000000000, 0.0003087900000000 ] - [ 0.0000000000000000, -0.0033092000000000, -0.0003087900000000 ] - [ 0.0037424600000000, -0.0040215700000000, 0.0000000000000000 ] - [ 0.0002121100000000, 0.0007099400000000, 0.0000000000000000 ] - [ 0.0003483300000000, -0.0031160000000000, -0.0003680600000000 ] - [ 0.0003483300000000, -0.0031160000000000, 0.0003680600000000 ] - [ -0.0003483300000000, -0.0031160000000000, -0.0003680600000000 ] - [ -0.0003483300000000, -0.0031160000000000, 0.0003680600000000 ] - [ -0.0037424600000000, -0.0040215700000000, 0.0000000000000000 ] - [ -0.0002121100000000, 0.0007099400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0902392300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0023280100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0045950500000000, 0.0084956400000000 ] - [ 0.0000000000000000, -0.0045950500000000, -0.0084956400000000 ] - [ 0.0109765200000000, -0.0065929100000000, 0.0000000000000000 ] - [ -0.0002388700000000, -0.0000174700000000, 0.0000000000000000 ] - [ -0.0006771900000000, 0.0032240900000000, 0.0021069700000000 ] - [ -0.0006771900000000, 0.0032240900000000, -0.0021069700000000 ] - [ 0.0006771900000000, 0.0032240900000000, 0.0021069700000000 ] - [ 0.0006771900000000, 0.0032240900000000, -0.0021069700000000 ] - [ -0.0109765200000000, -0.0065929100000000, 0.0000000000000000 ] - [ 0.0002388700000000, -0.0000174700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0025400000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0016939500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0021939400000000, -0.0008767000000000 ] - [ 0.0000000000000000, 0.0021939400000000, 0.0008767000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0030400100000000, -0.0035641800000000, -0.0017983900000000 ] - [ -0.0025943800000000, 0.0033614600000000, -0.0017992200000000 ] - [ -0.0002214000000000, 0.0001015600000000, 0.0009628300000000 ] - [ -0.0002285500000000, 0.0001069900000000, -0.0009649600000000 ] - [ 0.0002214000000000, 0.0001015600000000, 0.0009628300000000 ] - [ 0.0002285500000000, 0.0001069900000000, -0.0009649600000000 ] - [ -0.0030400100000000, -0.0035641800000000, -0.0017983900000000 ] - [ 0.0025943800000000, 0.0033614600000000, -0.0017992200000000 ] - [ 0.0000000000000000, -0.0001808800000000, -0.0040210400000000 ] - [ 0.0000000000000000, 0.0023651000000000, -0.0023752900000000 ] - [ 0.0000000000000000, 0.0006937800000000, 0.0015210200000000 ] - [ 0.0000000000000000, -0.0017256100000000, -0.0022802000000000 ] - [ 0.0000000000000000, -0.0017085500000000, 0.0021022500000000 ] - [ 0.0000000000000000, 0.0007033700000000, -0.0016918700000000 ] - [ 0.0000000000000000, -0.0014403600000000, -0.0018518800000000 ] - [ 0.0000000000000000, 0.0012096900000000, -0.0034423500000000 ] - [ -0.0002211700000000, 0.0001987700000000, -0.0010049600000000 ] - [ -0.0001815300000000, -0.0004172000000000, 0.0011379600000000 ] - [ 0.0000338600000000, 0.0004106800000000, 0.0011280400000000 ] - [ -0.0000103500000000, -0.0001986100000000, -0.0010013700000000 ] - [ 0.0002211700000000, 0.0001987700000000, -0.0010049600000000 ] - [ 0.0001815300000000, -0.0004172000000000, 0.0011379600000000 ] - [ -0.0000338600000000, 0.0004106800000000, 0.0011280400000000 ] - [ 0.0000103500000000, -0.0001986100000000, -0.0010013700000000 ] - [ -0.0017325000000000, 0.0023900200000000, -0.0001157400000000 ] - [ 0.0021825300000000, -0.0026045900000000, -0.0001115100000000 ] - [ -0.0002229800000000, 0.0001051100000000, 0.0018076700000000 ] - [ -0.0002276400000000, 0.0001067600000000, -0.0015820300000000 ] - [ 0.0002229800000000, 0.0001051100000000, 0.0018076700000000 ] - [ 0.0002276400000000, 0.0001067600000000, -0.0015820300000000 ] - [ 0.0017325000000000, 0.0023900200000000, -0.0001157400000000 ] - [ -0.0021825300000000, -0.0026045900000000, -0.0001115100000000 ] - [ 0.0000000000000000, 0.0019715100000000, -0.0013857500000000 ] - [ 0.0000000000000000, -0.0006188400000000, 0.0014202000000000 ] - [ 0.0000000000000000, 0.0000526500000000, 0.0015426500000000 ] - [ 0.0000000000000000, -0.0007813000000000, -0.0026048300000000 ] - [ 0.0000000000000000, -0.0010673100000000, 0.0021257100000000 ] - [ 0.0000000000000000, -0.0002290600000000, -0.0020278900000000 ] - [ 0.0000000000000000, 0.0016337000000000, 0.0020063000000000 ] - [ 0.0000000000000000, -0.0009564100000000, -0.0008038500000000 ] - [ 0.0000548700000000, 0.0002199600000000, -0.0054668700000000 ] - [ -0.0000314900000000, 0.0017802300000000, 0.0103521300000000 ] - [ -0.0001583600000000, -0.0014710400000000, 0.0099920800000000 ] - [ 0.0002742600000000, -0.0002278400000000, -0.0054654400000000 ] - [ -0.0000548700000000, 0.0002199600000000, -0.0054668700000000 ] - [ 0.0000314900000000, 0.0017802300000000, 0.0103521300000000 ] - [ 0.0001583600000000, -0.0014710400000000, 0.0099920800000000 ] - [ -0.0002742600000000, -0.0002278400000000, -0.0054654400000000 ] - [ 0.0000000000000000, 0.0011176000000000, -0.0038071000000000 ] - [ 0.0000000000000000, 0.0011183100000000, 0.0032628500000000 ] - [ 0.0000000000000000, 0.0092443000000000, 0.0131393300000000 ] - [ 0.0000000000000000, -0.0115483800000000, 0.0132017700000000 ] - [ 0.0000000000000000, 0.0011255400000000, -0.0026250700000000 ] - [ 0.0000000000000000, 0.0011143300000000, 0.0042284700000000 ] - [ 0.0000000000000000, -0.0050558900000000, -0.0011143200000000 ] - [ 0.0000000000000000, 0.0028162000000000, -0.0011118600000000 ] - [ -0.0007122200000000, 0.0008190800000000, -0.0027063900000000 ] - [ -0.0007041300000000, 0.0008053300000000, 0.0020014500000000 ] - [ 0.0020267300000000, -0.0003744100000000, -0.0001404400000000 ] - [ -0.0006174000000000, -0.0012425000000000, -0.0001427600000000 ] - [ -0.0020267300000000, -0.0003744100000000, -0.0001404400000000 ] - [ 0.0006174000000000, -0.0012425000000000, -0.0001427600000000 ] - [ 0.0007122200000000, 0.0008190800000000, -0.0027063900000000 ] - [ 0.0007041300000000, 0.0008053300000000, 0.0020014500000000 ] - [ 0.0000000000000000, -0.0011221800000000, -0.0634125200000000 ] - [ 0.0000000000000000, -0.0005685500000000, 0.0067171200000000 ] - [ 0.0000000000000000, -0.0078895500000000, 0.0117942800000000 ] - [ 0.0000000000000000, 0.0091267000000000, 0.0118516500000000 ] - [ -0.0006916200000000, 0.0007929300000000, -0.0150321900000000 ] - [ -0.0007091900000000, 0.0008097400000000, 0.0040675500000000 ] - [ -0.0066073300000000, 0.0002899600000000, 0.0078113100000000 ] - [ 0.0080777500000000, -0.0018982700000000, 0.0078314700000000 ] - [ 0.0066073300000000, 0.0002899600000000, 0.0078113100000000 ] - [ -0.0080777500000000, -0.0018982700000000, 0.0078314700000000 ] - [ 0.0006916200000000, 0.0007929300000000, -0.0150321900000000 ] - [ 0.0007091900000000, 0.0008097400000000, 0.0040675500000000 ] - [ 0.0000000000000000, -0.0005706100000000, -0.0008372600000000 ] - [ 0.0000000000000000, -0.0005677400000000, 0.0011699600000000 ] - [ 0.0000000000000000, 0.0014416300000000, -0.0001025900000000 ] - [ 0.0000000000000000, -0.0003030800000000, -0.0001083600000000 ]