# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0109bef1-991a-45bb-b19a-43d4d3c9fcd3/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 K2Cd3Te4 / Pnma (62) / materials id 18531](https://mdr.nims.go.jp/datasets/644cb503-b546-4513-80e0-d581c6be0d9d) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 15.030499369999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.320147340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.278894680000000 ] # c points: - symbol: K # 1 coordinates: [ 0.536162410000000, 0.250000000000000, 0.974876250000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.963837590000000, 0.750000000000000, 0.474876250000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.036162410000000, 0.250000000000000, 0.525123750000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.463837590000000, 0.750000000000000, 0.025123750000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: Cd # 9 coordinates: [ 0.257874480000000, 0.597917320000000, 0.339827040000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.700905060000000, 0.750000000000000, 0.731298310000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.757874480000000, 0.902082680000000, 0.160172960000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.742125520000000, 0.097917320000000, 0.660172960000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.257874480000000, 0.902082680000000, 0.339827040000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.242125520000000, 0.097917320000000, 0.839827040000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.742125520000000, 0.402082680000000, 0.660172960000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.757874480000000, 0.597917320000000, 0.160172960000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.200905060000000, 0.750000000000000, 0.768701690000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.299094940000000, 0.250000000000000, 0.268701690000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.799094940000000, 0.250000000000000, 0.231298310000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.242125520000000, 0.402082680000000, 0.839827040000000 ] mass: 112.411000 - symbol: Te # 21 coordinates: [ 0.134206660000000, 0.250000000000000, 0.078058460000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.634206660000000, 0.250000000000000, 0.421941540000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.865793340000000, 0.750000000000000, 0.921941540000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.365793340000000, 0.750000000000000, 0.578058460000000 ] mass: 127.600000 - symbol: Te # 25 coordinates: [ 0.644436740000000, 0.750000000000000, 0.367939220000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.855563260000000, 0.250000000000000, 0.867939220000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.355563260000000, 0.250000000000000, 0.632060780000000 ] mass: 127.600000 - symbol: Te # 28 coordinates: [ 0.144436740000000, 0.750000000000000, 0.132060780000000 ] mass: 127.600000 - symbol: Te # 29 coordinates: [ 0.632321470000000, 0.532973610000000, 0.890218400000000 ] mass: 127.600000 - symbol: Te # 30 coordinates: [ 0.867678530000000, 0.467026390000000, 0.390218400000000 ] mass: 127.600000 - symbol: Te # 31 coordinates: [ 0.367678530000000, 0.032973610000000, 0.109781600000000 ] mass: 127.600000 - symbol: Te # 32 coordinates: [ 0.132321470000000, 0.967026390000000, 0.609781600000000 ] mass: 127.600000 - symbol: Te # 33 coordinates: [ 0.367678530000000, 0.467026390000000, 0.109781600000000 ] mass: 127.600000 - symbol: Te # 34 coordinates: [ 0.132321470000000, 0.532973610000000, 0.609781600000000 ] mass: 127.600000 - symbol: Te # 35 coordinates: [ 0.632321470000000, 0.967026390000000, 0.890218400000000 ] mass: 127.600000 - symbol: Te # 36 coordinates: [ 0.867678530000000, 0.032973610000000, 0.390218400000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.066531388970079, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.088338072815225, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.137383496253582 ] # c*unit_cell: lattice: - [ 15.030499369999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.320147340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.278894680000000 ] # c points: - symbol: K # 1 coordinates: [ 0.536162410000000, 0.250000000000000, 0.974876250000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.963837590000000, 0.750000000000000, 0.474876250000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.036162410000000, 0.250000000000000, 0.525123750000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.463837590000000, 0.750000000000000, 0.025123750000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.257874480000000, 0.597917320000000, 0.339827040000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.700905060000000, 0.750000000000000, 0.731298310000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.757874480000000, 0.902082680000000, 0.160172960000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.742125520000000, 0.097917320000000, 0.660172960000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.257874480000000, 0.902082680000000, 0.339827040000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.242125520000000, 0.097917320000000, 0.839827040000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.742125520000000, 0.402082680000000, 0.660172960000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.757874480000000, 0.597917320000000, 0.160172960000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.200905060000000, 0.750000000000000, 0.768701690000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.299094940000000, 0.250000000000000, 0.268701690000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.799094940000000, 0.250000000000000, 0.231298310000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.242125520000000, 0.402082680000000, 0.839827040000000 ] mass: 112.411000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.134206660000000, 0.250000000000000, 0.078058460000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.634206660000000, 0.250000000000000, 0.421941540000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.865793340000000, 0.750000000000000, 0.921941540000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.365793340000000, 0.750000000000000, 0.578058460000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.644436740000000, 0.750000000000000, 0.367939220000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.855563260000000, 0.250000000000000, 0.867939220000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 27 coordinates: [ 0.355563260000000, 0.250000000000000, 0.632060780000000 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 28 coordinates: [ 0.144436740000000, 0.750000000000000, 0.132060780000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 29 coordinates: [ 0.632321470000000, 0.532973610000000, 0.890218400000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.867678530000000, 0.467026390000000, 0.390218400000000 ] mass: 127.600000 reduced_to: 30 - symbol: Te # 31 coordinates: [ 0.367678530000000, 0.032973610000000, 0.109781600000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 32 coordinates: [ 0.132321470000000, 0.967026390000000, 0.609781600000000 ] mass: 127.600000 reduced_to: 32 - symbol: Te # 33 coordinates: [ 0.367678530000000, 0.467026390000000, 0.109781600000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.132321470000000, 0.532973610000000, 0.609781600000000 ] mass: 127.600000 reduced_to: 34 - symbol: Te # 35 coordinates: [ 0.632321470000000, 0.967026390000000, 0.890218400000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 36 coordinates: [ 0.867678530000000, 0.032973610000000, 0.390218400000000 ] mass: 127.600000 reduced_to: 36supercell: lattice: - [ 15.030499369999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 22.640294680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.557789359999999 ] # c points: - symbol: K # 1 coordinates: [ 0.536162410000000, 0.125000000000000, 0.487438125000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.536162410000000, 0.625000000000000, 0.487438125000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.536162410000000, 0.125000000000000, 0.987438125000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.536162410000000, 0.625000000000000, 0.987438125000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.963837590000000, 0.375000000000000, 0.237438125000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.963837590000000, 0.875000000000000, 0.237438125000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.963837590000000, 0.375000000000000, 0.737438125000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.963837590000000, 0.875000000000000, 0.737438125000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.036162410000000, 0.125000000000000, 0.262561875000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.036162410000000, 0.625000000000000, 0.262561875000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.036162410000000, 0.125000000000000, 0.762561875000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.036162410000000, 0.625000000000000, 0.762561875000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.463837590000000, 0.375000000000000, 0.012561875000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.463837590000000, 0.875000000000000, 0.012561875000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.463837590000000, 0.375000000000000, 0.512561875000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.463837590000000, 0.875000000000000, 0.512561875000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 31 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: Cd # 33 coordinates: [ 0.257874480000000, 0.298958660000000, 0.169913520000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.257874480000000, 0.798958660000000, 0.169913520000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 35 coordinates: [ 0.257874480000000, 0.298958660000000, 0.669913520000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 36 coordinates: [ 0.257874480000000, 0.798958660000000, 0.669913520000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 37 coordinates: [ 0.700905060000000, 0.375000000000000, 0.365649155000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.700905060000000, 0.875000000000000, 0.365649155000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.700905060000000, 0.375000000000000, 0.865649155000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 40 coordinates: [ 0.700905060000000, 0.875000000000000, 0.865649155000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 41 coordinates: [ 0.757874480000000, 0.451041340000000, 0.080086480000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 42 coordinates: [ 0.757874480000000, 0.951041340000000, 0.080086480000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 43 coordinates: [ 0.757874480000000, 0.451041340000000, 0.580086480000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 44 coordinates: [ 0.757874480000000, 0.951041340000000, 0.580086480000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 45 coordinates: [ 0.742125520000000, 0.048958660000000, 0.330086480000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 46 coordinates: [ 0.742125520000000, 0.548958660000000, 0.330086480000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 47 coordinates: [ 0.742125520000000, 0.048958660000000, 0.830086480000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 48 coordinates: [ 0.742125520000000, 0.548958660000000, 0.830086480000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 49 coordinates: [ 0.257874480000000, 0.451041340000000, 0.169913520000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 50 coordinates: [ 0.257874480000000, 0.951041340000000, 0.169913520000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 51 coordinates: [ 0.257874480000000, 0.451041340000000, 0.669913520000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 52 coordinates: [ 0.257874480000000, 0.951041340000000, 0.669913520000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 53 coordinates: [ 0.242125520000000, 0.048958660000000, 0.419913520000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 54 coordinates: [ 0.242125520000000, 0.548958660000000, 0.419913520000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 55 coordinates: [ 0.242125520000000, 0.048958660000000, 0.919913520000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 56 coordinates: [ 0.242125520000000, 0.548958660000000, 0.919913520000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 57 coordinates: [ 0.742125520000000, 0.201041340000000, 0.330086480000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 58 coordinates: [ 0.742125520000000, 0.701041340000000, 0.330086480000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 59 coordinates: [ 0.742125520000000, 0.201041340000000, 0.830086480000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 60 coordinates: [ 0.742125520000000, 0.701041340000000, 0.830086480000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 61 coordinates: [ 0.757874480000000, 0.298958660000000, 0.080086480000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 62 coordinates: [ 0.757874480000000, 0.798958660000000, 0.080086480000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 63 coordinates: [ 0.757874480000000, 0.298958660000000, 0.580086480000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 64 coordinates: [ 0.757874480000000, 0.798958660000000, 0.580086480000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 65 coordinates: [ 0.200905060000000, 0.375000000000000, 0.384350845000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.200905060000000, 0.875000000000000, 0.384350845000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.200905060000000, 0.375000000000000, 0.884350845000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.200905060000000, 0.875000000000000, 0.884350845000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.299094940000000, 0.125000000000000, 0.134350845000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.299094940000000, 0.625000000000000, 0.134350845000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.299094940000000, 0.125000000000000, 0.634350845000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 72 coordinates: [ 0.299094940000000, 0.625000000000000, 0.634350845000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 73 coordinates: [ 0.799094940000000, 0.125000000000000, 0.115649155000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.799094940000000, 0.625000000000000, 0.115649155000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.799094940000000, 0.125000000000000, 0.615649155000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.799094940000000, 0.625000000000000, 0.615649155000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.242125520000000, 0.201041340000000, 0.419913520000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 78 coordinates: [ 0.242125520000000, 0.701041340000000, 0.419913520000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.242125520000000, 0.201041340000000, 0.919913520000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.242125520000000, 0.701041340000000, 0.919913520000000 ] mass: 112.411000 reduced_to: 77 - symbol: Te # 81 coordinates: [ 0.134206660000000, 0.125000000000000, 0.039029230000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.134206660000000, 0.625000000000000, 0.039029230000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.134206660000000, 0.125000000000000, 0.539029230000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.134206660000000, 0.625000000000000, 0.539029230000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.634206660000000, 0.125000000000000, 0.210970770000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.634206660000000, 0.625000000000000, 0.210970770000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.634206660000000, 0.125000000000000, 0.710970770000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.634206660000000, 0.625000000000000, 0.710970770000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.865793340000000, 0.375000000000000, 0.460970770000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.865793340000000, 0.875000000000000, 0.460970770000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 91 coordinates: [ 0.865793340000000, 0.375000000000000, 0.960970770000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 92 coordinates: [ 0.865793340000000, 0.875000000000000, 0.960970770000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 93 coordinates: [ 0.365793340000000, 0.375000000000000, 0.289029230000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 94 coordinates: [ 0.365793340000000, 0.875000000000000, 0.289029230000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 95 coordinates: [ 0.365793340000000, 0.375000000000000, 0.789029230000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 96 coordinates: [ 0.365793340000000, 0.875000000000000, 0.789029230000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 97 coordinates: [ 0.644436740000000, 0.375000000000000, 0.183969610000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.644436740000000, 0.875000000000000, 0.183969610000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.644436740000000, 0.375000000000000, 0.683969610000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.644436740000000, 0.875000000000000, 0.683969610000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.855563260000000, 0.125000000000000, 0.433969610000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 102 coordinates: [ 0.855563260000000, 0.625000000000000, 0.433969610000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 103 coordinates: [ 0.855563260000000, 0.125000000000000, 0.933969610000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 104 coordinates: [ 0.855563260000000, 0.625000000000000, 0.933969610000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 105 coordinates: [ 0.355563260000000, 0.125000000000000, 0.316030390000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 106 coordinates: [ 0.355563260000000, 0.625000000000000, 0.316030390000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 107 coordinates: [ 0.355563260000000, 0.125000000000000, 0.816030390000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 108 coordinates: [ 0.355563260000000, 0.625000000000000, 0.816030390000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 109 coordinates: [ 0.144436740000000, 0.375000000000000, 0.066030390000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 110 coordinates: [ 0.144436740000000, 0.875000000000000, 0.066030390000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.144436740000000, 0.375000000000000, 0.566030390000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.144436740000000, 0.875000000000000, 0.566030390000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 113 coordinates: [ 0.632321470000000, 0.266486805000000, 0.445109200000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 114 coordinates: [ 0.632321470000000, 0.766486805000000, 0.445109200000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 115 coordinates: [ 0.632321470000000, 0.266486805000000, 0.945109200000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 116 coordinates: [ 0.632321470000000, 0.766486805000000, 0.945109200000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 117 coordinates: [ 0.867678530000000, 0.233513195000000, 0.195109200000000 ] mass: 127.600000 reduced_to: 117 - symbol: Te # 118 coordinates: [ 0.867678530000000, 0.733513195000000, 0.195109200000000 ] mass: 127.600000 reduced_to: 117 - symbol: Te # 119 coordinates: [ 0.867678530000000, 0.233513195000000, 0.695109200000000 ] mass: 127.600000 reduced_to: 117 - symbol: Te # 120 coordinates: [ 0.867678530000000, 0.733513195000000, 0.695109200000000 ] mass: 127.600000 reduced_to: 117 - symbol: Te # 121 coordinates: [ 0.367678530000000, 0.016486805000000, 0.054890800000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 122 coordinates: [ 0.367678530000000, 0.516486805000000, 0.054890800000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 123 coordinates: [ 0.367678530000000, 0.016486805000000, 0.554890800000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 124 coordinates: [ 0.367678530000000, 0.516486805000000, 0.554890800000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 125 coordinates: [ 0.132321470000000, 0.483513195000000, 0.304890800000000 ] mass: 127.600000 reduced_to: 125 - symbol: Te # 126 coordinates: [ 0.132321470000000, 0.983513195000000, 0.304890800000000 ] mass: 127.600000 reduced_to: 125 - symbol: Te # 127 coordinates: [ 0.132321470000000, 0.483513195000000, 0.804890800000000 ] mass: 127.600000 reduced_to: 125 - symbol: Te # 128 coordinates: [ 0.132321470000000, 0.983513195000000, 0.804890800000000 ] mass: 127.600000 reduced_to: 125 - symbol: Te # 129 coordinates: [ 0.367678530000000, 0.233513195000000, 0.054890800000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 130 coordinates: [ 0.367678530000000, 0.733513195000000, 0.054890800000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 131 coordinates: [ 0.367678530000000, 0.233513195000000, 0.554890800000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 132 coordinates: [ 0.367678530000000, 0.733513195000000, 0.554890800000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 133 coordinates: [ 0.132321470000000, 0.266486805000000, 0.304890800000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 134 coordinates: [ 0.132321470000000, 0.766486805000000, 0.304890800000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 135 coordinates: [ 0.132321470000000, 0.266486805000000, 0.804890800000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 136 coordinates: [ 0.132321470000000, 0.766486805000000, 0.804890800000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 137 coordinates: [ 0.632321470000000, 0.483513195000000, 0.445109200000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 138 coordinates: [ 0.632321470000000, 0.983513195000000, 0.445109200000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 139 coordinates: [ 0.632321470000000, 0.483513195000000, 0.945109200000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 140 coordinates: [ 0.632321470000000, 0.983513195000000, 0.945109200000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 141 coordinates: [ 0.867678530000000, 0.016486805000000, 0.195109200000000 ] mass: 127.600000 reduced_to: 141 - symbol: Te # 142 coordinates: [ 0.867678530000000, 0.516486805000000, 0.195109200000000 ] mass: 127.600000 reduced_to: 141 - symbol: Te # 143 coordinates: [ 0.867678530000000, 0.016486805000000, 0.695109200000000 ] mass: 127.600000 reduced_to: 141 - symbol: Te # 144 coordinates: [ 0.867678530000000, 0.516486805000000, 0.695109200000000 ] mass: 127.600000 reduced_to: 141displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0047934400000000, 0.0000000000000000, -0.0026718700000000 ] - [ 0.0040034400000000, 0.0000000000000000, -0.0015480700000000 ] - [ 0.0037717400000000, 0.0000000000000000, -0.0015395800000000 ] - [ 0.0040203100000000, 0.0000000000000000, -0.0015591000000000 ] - [ -0.0039295400000000, 0.0000048000000000, -0.0015561300000000 ] - [ -0.0039295400000000, -0.0000048000000000, -0.0015561300000000 ] - [ -0.0039293500000000, 0.0000366900000000, -0.0015584000000000 ] - [ -0.0039293500000000, -0.0000366900000000, -0.0015584000000000 ] - [ 0.0045100700000000, 0.0000000000000000, 0.0014871800000000 ] - [ 0.0041696700000000, 0.0000000000000000, 0.0015603300000000 ] - [ 0.0043632300000000, 0.0000000000000000, 0.0015250600000000 ] - [ 0.0041670000000000, 0.0000000000000000, 0.0015623400000000 ] - [ -0.0042644300000000, -0.0000187500000000, 0.0015275600000000 ] - [ -0.0042644300000000, 0.0000187500000000, 0.0015275600000000 ] - [ -0.0044185100000000, -0.0001139300000000, 0.0016465600000000 ] - [ -0.0044185100000000, 0.0001139300000000, 0.0016465600000000 ] - [ 0.0002167000000000, -0.0000124100000000, -0.0000360600000000 ] - [ 0.0000916100000000, -0.0000017300000000, -0.0000048700000000 ] - [ 0.0003425800000000, -0.0000679000000000, 0.0000124800000000 ] - [ 0.0001178800000000, -0.0000198300000000, 0.0000147000000000 ] - [ -0.0004891300000000, 0.0001919000000000, 0.0001497600000000 ] - [ -0.0001090300000000, 0.0000065900000000, -0.0000083700000000 ] - [ -0.0004689600000000, -0.0000186400000000, -0.0001888300000000 ] - [ -0.0001185600000000, -0.0000107900000000, 0.0000090200000000 ] - [ 0.0002167000000000, 0.0000124100000000, -0.0000360600000000 ] - [ 0.0000916100000000, 0.0000017300000000, -0.0000048700000000 ] - [ 0.0003425800000000, 0.0000679000000000, 0.0000124800000000 ] - [ 0.0001178800000000, 0.0000198300000000, 0.0000147000000000 ] - [ -0.0004891300000000, -0.0001919000000000, 0.0001497600000000 ] - [ -0.0001090300000000, -0.0000065900000000, -0.0000083700000000 ] - [ -0.0004689600000000, 0.0000186400000000, -0.0001888300000000 ] - [ -0.0001185600000000, 0.0000107900000000, 0.0000090200000000 ] - [ -0.0037547300000000, 0.0036736300000000, 0.0003690900000000 ] - [ -0.0037627600000000, 0.0039002900000000, 0.0003468500000000 ] - [ -0.0032439800000000, 0.0032931100000000, -0.0002436900000000 ] - [ -0.0037802400000000, 0.0040025400000000, 0.0003300500000000 ] - [ -0.0006531900000000, 0.0004925700000000, -0.0010001200000000 ] - [ -0.0006531900000000, -0.0004925700000000, -0.0010001200000000 ] - [ -0.0009648200000000, 0.0000906500000000, -0.0007605200000000 ] - [ -0.0009648200000000, -0.0000906500000000, -0.0007605200000000 ] - [ -0.0036997200000000, -0.0037443700000000, -0.0003551500000000 ] - [ -0.0037641700000000, -0.0039520700000000, -0.0003994300000000 ] - [ -0.0037307100000000, -0.0037530400000000, -0.0002807600000000 ] - [ -0.0035295300000000, -0.0041849800000000, -0.0001160900000000 ] - [ 0.0044580200000000, 0.0032757000000000, -0.0012465000000000 ] - [ 0.0038131500000000, 0.0038754700000000, -0.0003776000000000 ] - [ 0.0040715700000000, 0.0035369800000000, -0.0000687900000000 ] - [ 0.0037919300000000, 0.0038636400000000, -0.0003387600000000 ] - [ -0.0037627600000000, -0.0039002900000000, 0.0003468500000000 ] - [ -0.0037547300000000, -0.0036736300000000, 0.0003690900000000 ] - [ -0.0037802400000000, -0.0040025400000000, 0.0003300500000000 ] - [ -0.0032439800000000, -0.0032931100000000, -0.0002436900000000 ] - [ 0.0045739800000000, 0.0040212700000000, 0.0004546800000000 ] - [ 0.0037521700000000, 0.0038047300000000, 0.0003260800000000 ] - [ 0.0038698700000000, 0.0038988200000000, 0.0002887700000000 ] - [ 0.0037535300000000, 0.0037972600000000, 0.0003067800000000 ] - [ 0.0044580200000000, -0.0032757000000000, -0.0012465000000000 ] - [ 0.0038131500000000, -0.0038754700000000, -0.0003776000000000 ] - [ 0.0040715700000000, -0.0035369800000000, -0.0000687900000000 ] - [ 0.0037919300000000, -0.0038636400000000, -0.0003387600000000 ] - [ -0.0037641700000000, 0.0039520700000000, -0.0003994300000000 ] - [ -0.0036997200000000, 0.0037443700000000, -0.0003551500000000 ] - [ -0.0035295300000000, 0.0041849800000000, -0.0001160900000000 ] - [ -0.0037307100000000, 0.0037530400000000, -0.0002807600000000 ] - [ -0.0010589700000000, -0.0001768300000000, 0.0008609500000000 ] - [ -0.0010589700000000, 0.0001768300000000, 0.0008609500000000 ] - [ -0.0009554600000000, -0.0000737100000000, 0.0007544300000000 ] - [ -0.0009554600000000, 0.0000737100000000, 0.0007544300000000 ] - [ 0.0010169900000000, 0.0000000000000000, 0.0017684200000000 ] - [ 0.0010296400000000, 0.0000000000000000, 0.0007830500000000 ] - [ 0.0023979400000000, 0.0000000000000000, -0.0002151400000000 ] - [ 0.0010357200000000, 0.0000000000000000, 0.0007761900000000 ] - [ 0.0012667900000000, 0.0000000000000000, -0.0008146100000000 ] - [ 0.0010073500000000, 0.0000000000000000, -0.0007945500000000 ] - [ 0.0020717700000000, 0.0000000000000000, -0.0000487000000000 ] - [ 0.0010045600000000, 0.0000000000000000, -0.0007771300000000 ] - [ 0.0045739800000000, -0.0040212700000000, 0.0004546800000000 ] - [ 0.0037521700000000, -0.0038047300000000, 0.0003260800000000 ] - [ 0.0038698700000000, -0.0038988200000000, 0.0002887700000000 ] - [ 0.0037535300000000, -0.0037972600000000, 0.0003067800000000 ] - [ 0.0057905700000000, 0.0000000000000000, -0.0050185400000000 ] - [ 0.0060152800000000, 0.0000000000000000, -0.0048180800000000 ] - [ 0.0054018300000000, 0.0000000000000000, -0.0048246000000000 ] - [ 0.0060143400000000, 0.0000000000000000, -0.0048341300000000 ] - [ 0.0059656900000000, 0.0000000000000000, 0.0052661200000000 ] - [ 0.0060663900000000, 0.0000000000000000, 0.0048796200000000 ] - [ 0.0064173400000000, 0.0000000000000000, 0.0062832800000000 ] - [ 0.0060654500000000, 0.0000000000000000, 0.0048509500000000 ] - [ -0.0062343800000000, -0.0001415200000000, 0.0048214500000000 ] - [ -0.0062343800000000, 0.0001415200000000, 0.0048214500000000 ] - [ -0.0061251500000000, -0.0000885000000000, 0.0048847200000000 ] - [ -0.0061251500000000, 0.0000885000000000, 0.0048847200000000 ] - [ -0.0059856200000000, 0.0001218600000000, -0.0048800300000000 ] - [ -0.0059856200000000, -0.0001218600000000, -0.0048800300000000 ] - [ -0.0059872500000000, 0.0002822400000000, -0.0046079200000000 ] - [ -0.0059872500000000, -0.0002822400000000, -0.0046079200000000 ] - [ 0.0119141900000000, -0.0001639800000000, -0.0077527700000000 ] - [ 0.0119141900000000, 0.0001639800000000, -0.0077527700000000 ] - [ 0.0119832600000000, -0.0001318700000000, -0.0079859600000000 ] - [ 0.0119832600000000, 0.0001318700000000, -0.0079859600000000 ] - [ -0.0128082400000000, 0.0000000000000000, -0.0075596600000000 ] - [ -0.0119835400000000, 0.0000000000000000, -0.0078891900000000 ] - [ -0.0121298400000000, 0.0000000000000000, -0.0079239400000000 ] - [ -0.0119510600000000, 0.0000000000000000, -0.0078860900000000 ] - [ -0.0104451000000000, 0.0000000000000000, 0.0094628400000000 ] - [ -0.0118793700000000, 0.0000000000000000, 0.0078766800000000 ] - [ -0.0119105400000000, 0.0000000000000000, 0.0081697800000000 ] - [ -0.0118891600000000, 0.0000000000000000, 0.0078836900000000 ] - [ 0.0118602800000000, 0.0000760200000000, 0.0078842300000000 ] - [ 0.0118602800000000, -0.0000760200000000, 0.0078842300000000 ] - [ 0.0116359300000000, 0.0003308400000000, 0.0078556800000000 ] - [ 0.0116359300000000, -0.0003308400000000, 0.0078556800000000 ] - [ 0.0086775900000000, 0.0088599000000000, 0.0061130200000000 ] - [ 0.0081651600000000, 0.0074763800000000, 0.0063188600000000 ] - [ 0.0082009700000000, 0.0070577100000000, 0.0062135900000000 ] - [ 0.0081841900000000, 0.0073801800000000, 0.0063224200000000 ] - [ -0.0083830400000000, -0.0074420300000000, 0.0065326900000000 ] - [ -0.0082015500000000, -0.0072427100000000, 0.0063127400000000 ] - [ -0.0083766400000000, -0.0075371100000000, 0.0062132700000000 ] - [ -0.0082005000000000, -0.0072431400000000, 0.0062934500000000 ] - [ -0.0080659200000000, 0.0070079500000000, -0.0064748200000000 ] - [ -0.0081254100000000, 0.0073203400000000, -0.0063137500000000 ] - [ -0.0069641000000000, 0.0087379600000000, -0.0067448200000000 ] - [ -0.0081144500000000, 0.0073389700000000, -0.0063298100000000 ] - [ 0.0081248900000000, -0.0071877100000000, -0.0063195400000000 ] - [ 0.0078619300000000, -0.0075399900000000, -0.0064520800000000 ] - [ 0.0081064900000000, -0.0071957000000000, -0.0062921400000000 ] - [ 0.0079305000000000, -0.0073908400000000, -0.0061764100000000 ] - [ -0.0080659200000000, -0.0070079500000000, -0.0064748200000000 ] - [ -0.0081254100000000, -0.0073203400000000, -0.0063137500000000 ] - [ -0.0069641000000000, -0.0087379600000000, -0.0067448200000000 ] - [ -0.0081144500000000, -0.0073389700000000, -0.0063298100000000 ] - [ 0.0078619300000000, 0.0075399900000000, -0.0064520800000000 ] - [ 0.0081248900000000, 0.0071877100000000, -0.0063195400000000 ] - [ 0.0079305000000000, 0.0073908400000000, -0.0061764100000000 ] - [ 0.0081064900000000, 0.0071957000000000, -0.0062921400000000 ] - [ 0.0081651600000000, -0.0074763800000000, 0.0063188600000000 ] - [ 0.0086775900000000, -0.0088599000000000, 0.0061130200000000 ] - [ 0.0081841900000000, -0.0073801800000000, 0.0063224200000000 ] - [ 0.0082009700000000, -0.0070577100000000, 0.0062135900000000 ] - [ -0.0083830400000000, 0.0074420300000000, 0.0065326900000000 ] - [ -0.0082015500000000, 0.0072427100000000, 0.0063127400000000 ] - [ -0.0083766400000000, 0.0075371100000000, 0.0062132700000000 ] - [ -0.0082005000000000, 0.0072431400000000, 0.0062934500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0131174900000000, 0.0000000000000000, -0.0004657000000000 ] - [ 0.0041991400000000, 0.0000000000000000, -0.0015763800000000 ] - [ 0.0044317600000000, 0.0000000000000000, -0.0015850400000000 ] - [ 0.0041817800000000, 0.0000000000000000, -0.0015652500000000 ] - [ -0.0042732300000000, -0.0000043300000000, -0.0015681400000000 ] - [ -0.0042732300000000, 0.0000043300000000, -0.0015681400000000 ] - [ -0.0042730500000000, -0.0000366300000000, -0.0015663400000000 ] - [ -0.0042730500000000, 0.0000366300000000, -0.0015663400000000 ] - [ 0.0036913100000000, 0.0000000000000000, 0.0016352700000000 ] - [ 0.0040313900000000, 0.0000000000000000, 0.0015641600000000 ] - [ 0.0038366800000000, 0.0000000000000000, 0.0015995500000000 ] - [ 0.0040336500000000, 0.0000000000000000, 0.0015620600000000 ] - [ -0.0039359900000000, 0.0000189500000000, 0.0015968200000000 ] - [ -0.0039359900000000, -0.0000189500000000, 0.0015968200000000 ] - [ -0.0037812900000000, 0.0001146000000000, 0.0014777400000000 ] - [ -0.0037812900000000, -0.0001146000000000, 0.0014777400000000 ] - [ -0.0002178000000000, 0.0000130900000000, 0.0000360100000000 ] - [ -0.0000923800000000, 0.0000020100000000, 0.0000049500000000 ] - [ -0.0003433300000000, 0.0000663200000000, -0.0000119700000000 ] - [ -0.0001184300000000, 0.0000195400000000, -0.0000147900000000 ] - [ 0.0004922100000000, -0.0001900500000000, -0.0001476000000000 ] - [ 0.0001101900000000, -0.0000067100000000, 0.0000087000000000 ] - [ 0.0004714700000000, 0.0000195000000000, 0.0001874400000000 ] - [ 0.0001195200000000, 0.0000110900000000, -0.0000092800000000 ] - [ -0.0002178000000000, -0.0000130900000000, 0.0000360100000000 ] - [ -0.0000923800000000, -0.0000020100000000, 0.0000049500000000 ] - [ -0.0003433300000000, -0.0000663200000000, -0.0000119700000000 ] - [ -0.0001184300000000, -0.0000195400000000, -0.0000147900000000 ] - [ 0.0004922100000000, 0.0001900500000000, -0.0001476000000000 ] - [ 0.0001101900000000, 0.0000067100000000, 0.0000087000000000 ] - [ 0.0004714700000000, -0.0000195000000000, 0.0001874400000000 ] - [ 0.0001195200000000, -0.0000110900000000, -0.0000092800000000 ] - [ -0.0037709200000000, 0.0040086800000000, 0.0002945500000000 ] - [ -0.0037627800000000, 0.0037797400000000, 0.0003166100000000 ] - [ -0.0042818000000000, 0.0043874000000000, 0.0009050700000000 ] - [ -0.0037451400000000, 0.0036769900000000, 0.0003342000000000 ] - [ -0.0013629700000000, -0.0004981800000000, -0.0005711900000000 ] - [ -0.0013629700000000, 0.0004981800000000, -0.0005711900000000 ] - [ -0.0010503400000000, -0.0000914500000000, -0.0008119000000000 ] - [ -0.0010503400000000, 0.0000914500000000, -0.0008119000000000 ] - [ -0.0038266000000000, -0.0039371400000000, -0.0003084400000000 ] - [ -0.0037626500000000, -0.0037285800000000, -0.0002647600000000 ] - [ -0.0037948300000000, -0.0039289900000000, -0.0003840300000000 ] - [ -0.0039970200000000, -0.0034961000000000, -0.0005499100000000 ] - [ 0.0030716700000000, 0.0043948100000000, 0.0005726600000000 ] - [ 0.0037118400000000, 0.0038046700000000, -0.0002868000000000 ] - [ 0.0034525000000000, 0.0041474000000000, -0.0005943000000000 ] - [ 0.0037339500000000, 0.0038154500000000, -0.0003238300000000 ] - [ -0.0037627800000000, -0.0037797400000000, 0.0003166100000000 ] - [ -0.0037709200000000, -0.0040086800000000, 0.0002945500000000 ] - [ -0.0037451400000000, -0.0036769900000000, 0.0003342000000000 ] - [ -0.0042818000000000, -0.0043874000000000, 0.0009050700000000 ] - [ 0.0029472900000000, 0.0036570100000000, 0.0002088000000000 ] - [ 0.0037742600000000, 0.0038768700000000, 0.0003381300000000 ] - [ 0.0036561300000000, 0.0037797900000000, 0.0003740500000000 ] - [ 0.0037719300000000, 0.0038828000000000, 0.0003569800000000 ] - [ 0.0030716700000000, -0.0043948100000000, 0.0005726600000000 ] - [ 0.0037118400000000, -0.0038046700000000, -0.0002868000000000 ] - [ 0.0034525000000000, -0.0041474000000000, -0.0005943000000000 ] - [ 0.0037339500000000, -0.0038154500000000, -0.0003238300000000 ] - [ -0.0037626500000000, 0.0037285800000000, -0.0002647600000000 ] - [ -0.0038266000000000, 0.0039371400000000, -0.0003084400000000 ] - [ -0.0039970200000000, 0.0034961000000000, -0.0005499100000000 ] - [ -0.0037948300000000, 0.0039289900000000, -0.0003840300000000 ] - [ -0.0009561800000000, 0.0001781400000000, 0.0007133500000000 ] - [ -0.0009561800000000, -0.0001781400000000, 0.0007133500000000 ] - [ -0.0010599700000000, 0.0000752000000000, 0.0008185300000000 ] - [ -0.0010599700000000, -0.0000752000000000, 0.0008185300000000 ] - [ 0.0009969400000000, 0.0000000000000000, -0.0001933800000000 ] - [ 0.0009851800000000, 0.0000000000000000, 0.0007913300000000 ] - [ -0.0003999500000000, 0.0000000000000000, 0.0018017800000000 ] - [ 0.0009785400000000, 0.0000000000000000, 0.0007964500000000 ] - [ 0.0007486400000000, 0.0000000000000000, -0.0007606400000000 ] - [ 0.0010085500000000, 0.0000000000000000, -0.0007780500000000 ] - [ -0.0000453700000000, 0.0000000000000000, -0.0015115800000000 ] - [ 0.0010125100000000, 0.0000000000000000, -0.0007965300000000 ] - [ 0.0029472900000000, -0.0036570100000000, 0.0002088000000000 ] - [ 0.0037742600000000, -0.0038768700000000, 0.0003381300000000 ] - [ 0.0036561300000000, -0.0037797900000000, 0.0003740500000000 ] - [ 0.0037719300000000, -0.0038828000000000, 0.0003569800000000 ] - [ 0.0063322400000000, 0.0000000000000000, -0.0046728500000000 ] - [ 0.0061074600000000, 0.0000000000000000, -0.0048739300000000 ] - [ 0.0067205200000000, 0.0000000000000000, -0.0048680900000000 ] - [ 0.0061086000000000, 0.0000000000000000, -0.0048570700000000 ] - [ 0.0061597200000000, 0.0000000000000000, 0.0044252300000000 ] - [ 0.0060555400000000, 0.0000000000000000, 0.0048127000000000 ] - [ 0.0057107400000000, 0.0000000000000000, 0.0034330500000000 ] - [ 0.0060563100000000, 0.0000000000000000, 0.0048404100000000 ] - [ -0.0058847800000000, 0.0001433000000000, 0.0048704800000000 ] - [ -0.0058847800000000, -0.0001433000000000, 0.0048704800000000 ] - [ -0.0059954900000000, 0.0000888200000000, 0.0048060000000000 ] - [ -0.0059954900000000, -0.0000888200000000, 0.0048060000000000 ] - [ -0.0061383400000000, -0.0001229600000000, -0.0048124000000000 ] - [ -0.0061383400000000, 0.0001229600000000, -0.0048124000000000 ] - [ -0.0061358300000000, -0.0002840100000000, -0.0050850500000000 ] - [ -0.0061358300000000, 0.0002840100000000, -0.0050850500000000 ] - [ 0.0119356500000000, 0.0001654800000000, -0.0080244700000000 ] - [ 0.0119356500000000, -0.0001654800000000, -0.0080244700000000 ] - [ 0.0118661400000000, 0.0001321400000000, -0.0077900800000000 ] - [ 0.0118661400000000, -0.0001321400000000, -0.0077900800000000 ] - [ -0.0110486300000000, 0.0000000000000000, -0.0082120300000000 ] - [ -0.0118662800000000, 0.0000000000000000, -0.0078861300000000 ] - [ -0.0117168200000000, 0.0000000000000000, -0.0078505100000000 ] - [ -0.0118988900000000, 0.0000000000000000, -0.0078919300000000 ] - [ -0.0134544000000000, 0.0000000000000000, 0.0062465000000000 ] - [ -0.0119714300000000, 0.0000000000000000, 0.0078991100000000 ] - [ -0.0119405300000000, 0.0000000000000000, 0.0076066500000000 ] - [ -0.0119618200000000, 0.0000000000000000, 0.0078929500000000 ] - [ 0.0119910200000000, -0.0000773200000000, 0.0078927100000000 ] - [ 0.0119910200000000, 0.0000773200000000, 0.0078927100000000 ] - [ 0.0122139600000000, -0.0003302200000000, 0.0079202800000000 ] - [ 0.0122139600000000, 0.0003302200000000, 0.0079202800000000 ] - [ 0.0076441800000000, 0.0057229400000000, 0.0065066500000000 ] - [ 0.0081565700000000, 0.0070766000000000, 0.0063064700000000 ] - [ 0.0081203600000000, 0.0074983400000000, 0.0064119700000000 ] - [ 0.0081380500000000, 0.0071735100000000, 0.0063023100000000 ] - [ -0.0079376300000000, -0.0071136300000000, 0.0060947600000000 ] - [ -0.0081204400000000, -0.0073122400000000, 0.0063133000000000 ] - [ -0.0079438900000000, -0.0070183800000000, 0.0064114900000000 ] - [ -0.0081220100000000, -0.0073128800000000, 0.0063327700000000 ] - [ -0.0082581100000000, 0.0075491000000000, -0.0061496900000000 ] - [ -0.0081975400000000, 0.0072339200000000, -0.0063118600000000 ] - [ -0.0094003200000000, 0.0057675400000000, -0.0058532700000000 ] - [ -0.0082084900000000, 0.0072154700000000, -0.0062952700000000 ] - [ 0.0081977000000000, -0.0073681600000000, -0.0063061600000000 ] - [ 0.0084625700000000, -0.0070127500000000, -0.0061722300000000 ] - [ 0.0082167600000000, -0.0073598200000000, -0.0063329600000000 ] - [ 0.0083933300000000, -0.0071622600000000, -0.0064481400000000 ] - [ -0.0082581100000000, -0.0075491000000000, -0.0061496900000000 ] - [ -0.0081975400000000, -0.0072339200000000, -0.0063118600000000 ] - [ -0.0094003200000000, -0.0057675400000000, -0.0058532700000000 ] - [ -0.0082084900000000, -0.0072154700000000, -0.0062952700000000 ] - [ 0.0084625700000000, 0.0070127500000000, -0.0061722300000000 ] - [ 0.0081977000000000, 0.0073681600000000, -0.0063061600000000 ] - [ 0.0083933300000000, 0.0071622600000000, -0.0064481400000000 ] - [ 0.0082167600000000, 0.0073598200000000, -0.0063329600000000 ] - [ 0.0081565700000000, -0.0070766000000000, 0.0063064700000000 ] - [ 0.0076441800000000, -0.0057229400000000, 0.0065066500000000 ] - [ 0.0081380500000000, -0.0071735100000000, 0.0063023100000000 ] - [ 0.0081203600000000, -0.0074983400000000, 0.0064119700000000 ] - [ -0.0079376300000000, 0.0071136300000000, 0.0060947600000000 ] - [ -0.0081204400000000, 0.0073122400000000, 0.0063133000000000 ] - [ -0.0079438900000000, 0.0070183800000000, 0.0064114900000000 ] - [ -0.0081220100000000, 0.0073128800000000, 0.0063327700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0040708500000000, -0.0133306300000000, -0.0015414500000000 ] - [ 0.0041059900000000, 0.0001334500000000, -0.0015652800000000 ] - [ 0.0041060000000000, -0.0000406700000000, -0.0015654500000000 ] - [ 0.0041058800000000, 0.0000869500000000, -0.0015653100000000 ] - [ -0.0040692200000000, 0.0000187400000000, -0.0016240900000000 ] - [ -0.0041426500000000, 0.0000185500000000, -0.0015062900000000 ] - [ -0.0041013000000000, 0.0000187500000000, -0.0015133900000000 ] - [ -0.0041103800000000, 0.0000186300000000, -0.0016174600000000 ] - [ 0.0041061900000000, -0.0001146200000000, 0.0015651800000000 ] - [ 0.0041059100000000, 0.0000821100000000, 0.0015653200000000 ] - [ 0.0041059400000000, -0.0001348900000000, 0.0015656100000000 ] - [ 0.0041059700000000, 0.0000882000000000, 0.0015653200000000 ] - [ -0.0041247100000000, -0.0000143000000000, 0.0015639600000000 ] - [ -0.0040869700000000, -0.0000143200000000, 0.0015666000000000 ] - [ -0.0042203800000000, 0.0002949700000000, 0.0015995700000000 ] - [ -0.0039917100000000, 0.0002930600000000, 0.0015310800000000 ] - [ 0.0000034300000000, -0.0000526900000000, -0.0000063600000000 ] - [ -0.0000002700000000, 0.0000528400000000, 0.0000036900000000 ] - [ -0.0000194000000000, -0.0001281800000000, 0.0000019400000000 ] - [ 0.0000132200000000, 0.0001434800000000, -0.0000002400000000 ] - [ 0.0002236900000000, 0.0003229800000000, 0.0009037200000000 ] - [ -0.0000347000000000, 0.0000846600000000, -0.0000203100000000 ] - [ -0.0000029700000000, 0.0001438800000000, -0.0006197100000000 ] - [ -0.0000229300000000, 0.0001002800000000, 0.0000000300000000 ] - [ -0.0000033100000000, -0.0000529600000000, 0.0000062200000000 ] - [ 0.0000002100000000, 0.0000527400000000, -0.0000036100000000 ] - [ 0.0000194200000000, -0.0001276500000000, -0.0000019800000000 ] - [ -0.0000131700000000, 0.0001437000000000, 0.0000003100000000 ] - [ -0.0002250200000000, 0.0003247300000000, -0.0009107400000000 ] - [ 0.0000348900000000, 0.0000846800000000, 0.0000204600000000 ] - [ 0.0000022000000000, 0.0001445100000000, 0.0006242800000000 ] - [ 0.0000228300000000, 0.0001000100000000, -0.0000000600000000 ] - [ -0.0037363800000000, 0.0037620700000000, 0.0002606800000000 ] - [ -0.0037414900000000, 0.0039354400000000, 0.0004002100000000 ] - [ -0.0040489400000000, 0.0044146000000000, 0.0008420400000000 ] - [ -0.0037874000000000, 0.0040249300000000, 0.0003164200000000 ] - [ -0.0006933800000000, 0.0009726600000000, -0.0012097100000000 ] - [ -0.0013174500000000, 0.0009773000000000, -0.0003572800000000 ] - [ -0.0010006900000000, -0.0000645100000000, -0.0005988200000000 ] - [ -0.0010063700000000, -0.0000641700000000, -0.0009719000000000 ] - [ -0.0036198600000000, -0.0037083700000000, -0.0003789400000000 ] - [ -0.0037907500000000, -0.0039338700000000, -0.0002194700000000 ] - [ -0.0037493400000000, -0.0036234500000000, -0.0002300300000000 ] - [ -0.0044171200000000, -0.0035357300000000, -0.0011438200000000 ] - [ 0.0029277100000000, 0.0030043500000000, 0.0004695400000000 ] - [ 0.0038416100000000, 0.0040458500000000, -0.0004237100000000 ] - [ 0.0039579700000000, 0.0035748600000000, -0.0002437000000000 ] - [ 0.0037789400000000, 0.0040059500000000, -0.0003396300000000 ] - [ -0.0037792200000000, -0.0037528200000000, 0.0002690600000000 ] - [ -0.0037840100000000, -0.0039262400000000, 0.0004085300000000 ] - [ -0.0037332400000000, -0.0036638600000000, 0.0003527700000000 ] - [ -0.0034702300000000, -0.0032756000000000, -0.0001752400000000 ] - [ 0.0042045900000000, 0.0032737800000000, 0.0008984500000000 ] - [ 0.0037690900000000, 0.0039765500000000, 0.0003380100000000 ] - [ 0.0036773700000000, 0.0036617900000000, 0.0002688200000000 ] - [ 0.0037746000000000, 0.0039690500000000, 0.0003504900000000 ] - [ 0.0045953300000000, -0.0046904500000000, -0.0011424900000000 ] - [ 0.0036786100000000, -0.0036426700000000, -0.0002455400000000 ] - [ 0.0035610500000000, -0.0041163400000000, -0.0004261200000000 ] - [ 0.0037414800000000, -0.0036826700000000, -0.0003298900000000 ] - [ -0.0037306900000000, 0.0037551400000000, -0.0004504400000000 ] - [ -0.0039011700000000, 0.0039803900000000, -0.0002903000000000 ] - [ -0.0030995700000000, 0.0041574700000000, 0.0004770400000000 ] - [ -0.0037711800000000, 0.0040649000000000, -0.0004404400000000 ] - [ -0.0010522900000000, 0.0000557500000000, 0.0006667800000000 ] - [ -0.0009560300000000, 0.0000556100000000, 0.0009053700000000 ] - [ -0.0010849300000000, 0.0000459100000000, 0.0008274200000000 ] - [ -0.0009229600000000, 0.0000456600000000, 0.0007442900000000 ] - [ 0.0010030500000000, 0.0000257700000000, 0.0007875900000000 ] - [ 0.0010035400000000, 0.0001282600000000, 0.0007859100000000 ] - [ 0.0010056100000000, -0.0014732700000000, 0.0007851100000000 ] - [ 0.0010034600000000, 0.0001611200000000, 0.0007857300000000 ] - [ 0.0010032800000000, -0.0002006400000000, -0.0007862700000000 ] - [ 0.0010039500000000, 0.0001542200000000, -0.0007857800000000 ] - [ 0.0010019900000000, -0.0004351400000000, -0.0007858000000000 ] - [ 0.0010039900000000, 0.0001873800000000, -0.0007859100000000 ] - [ 0.0033157900000000, -0.0044170200000000, -0.0002325500000000 ] - [ 0.0037517700000000, -0.0037121800000000, 0.0003314400000000 ] - [ 0.0038431600000000, -0.0040269900000000, 0.0004011000000000 ] - [ 0.0037461500000000, -0.0037194600000000, 0.0003190100000000 ] - [ 0.0060770600000000, 0.0001570400000000, -0.0048507900000000 ] - [ 0.0060774900000000, -0.0001200800000000, -0.0048504500000000 ] - [ 0.0060791500000000, 0.0006554800000000, -0.0048496200000000 ] - [ 0.0060775700000000, -0.0001488300000000, -0.0048503600000000 ] - [ 0.0060788600000000, 0.0005355700000000, 0.0048514500000000 ] - [ 0.0060775200000000, -0.0001778200000000, 0.0048506300000000 ] - [ 0.0060756300000000, 0.0005598400000000, 0.0048439400000000 ] - [ 0.0060774000000000, -0.0001790500000000, 0.0048507400000000 ] - [ -0.0065410700000000, -0.0004164100000000, 0.0047700600000000 ] - [ -0.0056113000000000, -0.0004162400000000, 0.0049319400000000 ] - [ -0.0061030400000000, -0.0000124100000000, 0.0048512900000000 ] - [ -0.0060519400000000, -0.0000123400000000, 0.0048494200000000 ] - [ -0.0059640300000000, -0.0000747600000000, -0.0047094600000000 ] - [ -0.0061903800000000, -0.0000741700000000, -0.0049914900000000 ] - [ -0.0060681900000000, -0.0001927500000000, -0.0050218100000000 ] - [ -0.0060867600000000, -0.0001928200000000, -0.0046791900000000 ] - [ 0.0118372300000000, -0.0001954900000000, -0.0075257800000000 ] - [ 0.0120285100000000, -0.0001956500000000, -0.0082611500000000 ] - [ 0.0118788500000000, -0.0001702000000000, -0.0081523600000000 ] - [ 0.0119857500000000, -0.0001688500000000, -0.0076353100000000 ] - [ -0.0119323000000000, 0.0005865400000000, -0.0078941800000000 ] - [ -0.0119324300000000, -0.0001972700000000, -0.0078933100000000 ] - [ -0.0119316300000000, 0.0001599100000000, -0.0078928300000000 ] - [ -0.0119325300000000, -0.0001380200000000, -0.0078932600000000 ] - [ -0.0119292300000000, 0.0002693300000000, 0.0078960100000000 ] - [ -0.0119325600000000, -0.0001224100000000, 0.0078933100000000 ] - [ -0.0119326600000000, 0.0003456800000000, 0.0078925800000000 ] - [ -0.0119326400000000, -0.0001227600000000, 0.0078932900000000 ] - [ 0.0119323700000000, -0.0000218800000000, 0.0078767800000000 ] - [ 0.0119327100000000, -0.0000218200000000, 0.0079098100000000 ] - [ 0.0120692000000000, -0.0003056100000000, 0.0078947400000000 ] - [ 0.0117946200000000, -0.0003063000000000, 0.0078916500000000 ] - [ 0.0095327000000000, 0.0114761400000000, 0.0055180300000000 ] - [ 0.0081887900000000, 0.0069288900000000, 0.0062482800000000 ] - [ 0.0081652200000000, 0.0074716800000000, 0.0063788200000000 ] - [ 0.0081845600000000, 0.0071015200000000, 0.0062999700000000 ] - [ -0.0083051600000000, -0.0070291200000000, 0.0065457100000000 ] - [ -0.0081500400000000, -0.0074389700000000, 0.0063080700000000 ] - [ -0.0081907900000000, -0.0070020400000000, 0.0061330300000000 ] - [ -0.0081670000000000, -0.0074792100000000, 0.0063753400000000 ] - [ -0.0082008700000000, 0.0074511400000000, -0.0063346400000000 ] - [ -0.0081521300000000, 0.0071438300000000, -0.0062910100000000 ] - [ -0.0071036900000000, 0.0091204000000000, -0.0068816500000000 ] - [ -0.0081440900000000, 0.0071032900000000, -0.0062988200000000 ] - [ 0.0081678000000000, -0.0073965300000000, -0.0063078000000000 ] - [ 0.0081110200000000, -0.0071388900000000, -0.0064235400000000 ] - [ 0.0081840800000000, -0.0073923900000000, -0.0063546300000000 ] - [ 0.0080380000000000, -0.0072441100000000, -0.0060949900000000 ] - [ -0.0081330700000000, -0.0071046400000000, -0.0062970300000000 ] - [ -0.0081823700000000, -0.0074126300000000, -0.0063402800000000 ] - [ -0.0092787200000000, -0.0053985800000000, -0.0057257100000000 ] - [ -0.0081903300000000, -0.0074532400000000, -0.0063323100000000 ] - [ 0.0082233200000000, 0.0074178900000000, -0.0062072800000000 ] - [ 0.0081668300000000, 0.0071601400000000, -0.0063236100000000 ] - [ 0.0082970000000000, 0.0073123400000000, -0.0065370700000000 ] - [ 0.0081505200000000, 0.0071640900000000, -0.0062765100000000 ] - [ 0.0081457600000000, -0.0076271200000000, 0.0063828600000000 ] - [ 0.0068791000000000, -0.0032453100000000, 0.0070737300000000 ] - [ 0.0081498300000000, -0.0074555800000000, 0.0063309700000000 ] - [ 0.0081693800000000, -0.0070855800000000, 0.0062525700000000 ] - [ -0.0080303100000000, 0.0075268200000000, 0.0060872300000000 ] - [ -0.0081844000000000, 0.0071174300000000, 0.0063230200000000 ] - [ -0.0081436900000000, 0.0075535100000000, 0.0064972400000000 ] - [ -0.0081675000000000, 0.0070771100000000, 0.0062560900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0029826900000000, 0.0000000000000000, -0.0102818600000000 ] - [ 0.0041103500000000, 0.0000000000000000, -0.0015669900000000 ] - [ 0.0041191400000000, 0.0000000000000000, -0.0011673200000000 ] - [ 0.0040989700000000, 0.0000000000000000, -0.0015543400000000 ] - [ -0.0041004100000000, -0.0000518300000000, -0.0015484000000000 ] - [ -0.0041004100000000, 0.0000518300000000, -0.0015484000000000 ] - [ -0.0041023300000000, 0.0000589400000000, -0.0015485500000000 ] - [ -0.0041023300000000, -0.0000589400000000, -0.0015485500000000 ] - [ 0.0041693100000000, 0.0000000000000000, 0.0015343800000000 ] - [ 0.0040979400000000, 0.0000000000000000, 0.0015629000000000 ] - [ 0.0041322400000000, 0.0000000000000000, 0.0016057000000000 ] - [ 0.0040954300000000, 0.0000000000000000, 0.0015590500000000 ] - [ -0.0041305800000000, -0.0000011300000000, 0.0015879900000000 ] - [ -0.0041305800000000, 0.0000011300000000, 0.0015879900000000 ] - [ -0.0040111700000000, 0.0000341800000000, 0.0015069000000000 ] - [ -0.0040111700000000, -0.0000341800000000, 0.0015069000000000 ] - [ 0.0000039300000000, -0.0000030200000000, 0.0000740900000000 ] - [ -0.0000013600000000, -0.0000013700000000, 0.0000089000000000 ] - [ -0.0000029200000000, 0.0000113200000000, -0.0001040800000000 ] - [ -0.0000161800000000, 0.0000040000000000, -0.0000173100000000 ] - [ 0.0001603600000000, 0.0008663000000000, 0.0007018700000000 ] - [ 0.0000000700000000, -0.0000058200000000, 0.0000038000000000 ] - [ -0.0001934900000000, -0.0006231400000000, 0.0005319700000000 ] - [ 0.0000105000000000, 0.0000069400000000, -0.0000008800000000 ] - [ 0.0000039300000000, 0.0000030200000000, 0.0000740900000000 ] - [ -0.0000013600000000, 0.0000013700000000, 0.0000089000000000 ] - [ -0.0000029200000000, -0.0000113200000000, -0.0001040800000000 ] - [ -0.0000161800000000, -0.0000040000000000, -0.0000173100000000 ] - [ 0.0001603600000000, -0.0008663000000000, 0.0007018700000000 ] - [ 0.0000000700000000, 0.0000058200000000, 0.0000038000000000 ] - [ -0.0001934900000000, 0.0006231400000000, 0.0005319700000000 ] - [ 0.0000105000000000, -0.0000069400000000, -0.0000008800000000 ] - [ -0.0037481600000000, 0.0037531800000000, 0.0003570500000000 ] - [ -0.0037581300000000, 0.0038559000000000, 0.0003518300000000 ] - [ -0.0038427100000000, 0.0039397400000000, 0.0005610000000000 ] - [ -0.0037601000000000, 0.0037913800000000, 0.0003324100000000 ] - [ -0.0010510000000000, -0.0000985600000000, -0.0006265200000000 ] - [ -0.0010510000000000, 0.0000985600000000, -0.0006265200000000 ] - [ -0.0009866600000000, 0.0001025200000000, -0.0008443400000000 ] - [ -0.0009866600000000, -0.0001025200000000, -0.0008443400000000 ] - [ -0.0037780500000000, -0.0038309400000000, -0.0002960500000000 ] - [ -0.0036137100000000, -0.0037510100000000, -0.0001193800000000 ] - [ -0.0037373300000000, -0.0038553900000000, -0.0003869700000000 ] - [ -0.0039987300000000, -0.0039326700000000, -0.0007619100000000 ] - [ 0.0028298200000000, 0.0043639900000000, -0.0003505500000000 ] - [ 0.0037576300000000, 0.0038322500000000, -0.0003210000000000 ] - [ 0.0044983100000000, 0.0031238400000000, 0.0004127400000000 ] - [ 0.0037708800000000, 0.0038350600000000, -0.0003290700000000 ] - [ -0.0037581300000000, -0.0038559000000000, 0.0003518300000000 ] - [ -0.0037481600000000, -0.0037531800000000, 0.0003570500000000 ] - [ -0.0037601000000000, -0.0037913800000000, 0.0003324100000000 ] - [ -0.0038427100000000, -0.0039397400000000, 0.0005610000000000 ] - [ 0.0039541800000000, 0.0044745500000000, -0.0005764000000000 ] - [ 0.0037561100000000, 0.0038340600000000, 0.0003050600000000 ] - [ 0.0036969800000000, 0.0037249100000000, 0.0005812600000000 ] - [ 0.0037731200000000, 0.0038422100000000, 0.0003464200000000 ] - [ 0.0028298200000000, -0.0043639900000000, -0.0003505500000000 ] - [ 0.0037576300000000, -0.0038322500000000, -0.0003210000000000 ] - [ 0.0044983100000000, -0.0031238400000000, 0.0004127400000000 ] - [ 0.0037708800000000, -0.0038350600000000, -0.0003290700000000 ] - [ -0.0036137100000000, 0.0037510100000000, -0.0001193800000000 ] - [ -0.0037780500000000, 0.0038309400000000, -0.0002960500000000 ] - [ -0.0039987300000000, 0.0039326700000000, -0.0007619100000000 ] - [ -0.0037373300000000, 0.0038553900000000, -0.0003869700000000 ] - [ -0.0010464100000000, -0.0000379100000000, 0.0006698500000000 ] - [ -0.0010464100000000, 0.0000379100000000, 0.0006698500000000 ] - [ -0.0010243900000000, 0.0000240800000000, 0.0008440500000000 ] - [ -0.0010243900000000, -0.0000240800000000, 0.0008440500000000 ] - [ 0.0009391600000000, 0.0000000000000000, 0.0015621700000000 ] - [ 0.0010149000000000, 0.0000000000000000, 0.0007909600000000 ] - [ -0.0000179100000000, 0.0000000000000000, 0.0010090900000000 ] - [ 0.0010011300000000, 0.0000000000000000, 0.0007893400000000 ] - [ -0.0000814800000000, 0.0000000000000000, -0.0004041900000000 ] - [ 0.0010149800000000, 0.0000000000000000, -0.0007753700000000 ] - [ 0.0022296500000000, 0.0000000000000000, -0.0013338600000000 ] - [ 0.0010100400000000, 0.0000000000000000, -0.0008017100000000 ] - [ 0.0039541800000000, -0.0044745500000000, -0.0005764000000000 ] - [ 0.0037561100000000, -0.0038340600000000, 0.0003050600000000 ] - [ 0.0036969800000000, -0.0037249100000000, 0.0005812600000000 ] - [ 0.0037731200000000, -0.0038422100000000, 0.0003464200000000 ] - [ 0.0059847000000000, 0.0000000000000000, -0.0052315900000000 ] - [ 0.0060461200000000, 0.0000000000000000, -0.0048548800000000 ] - [ 0.0061268300000000, 0.0000000000000000, -0.0044513800000000 ] - [ 0.0060493600000000, 0.0000000000000000, -0.0048240200000000 ] - [ 0.0073892700000000, 0.0000000000000000, 0.0042180100000000 ] - [ 0.0060418900000000, 0.0000000000000000, 0.0048368100000000 ] - [ 0.0069200500000000, 0.0000000000000000, 0.0083834500000000 ] - [ 0.0060451800000000, 0.0000000000000000, 0.0048437800000000 ] - [ -0.0058969800000000, 0.0001041700000000, 0.0049020200000000 ] - [ -0.0058969800000000, -0.0001041700000000, 0.0049020200000000 ] - [ -0.0060626300000000, -0.0000099500000000, 0.0047760200000000 ] - [ -0.0060626300000000, 0.0000099500000000, 0.0047760200000000 ] - [ -0.0060696000000000, 0.0000549000000000, -0.0048359000000000 ] - [ -0.0060696000000000, -0.0000549000000000, -0.0048359000000000 ] - [ -0.0060184600000000, -0.0000522900000000, -0.0048759600000000 ] - [ -0.0060184600000000, 0.0000522900000000, -0.0048759600000000 ] - [ 0.0119159800000000, 0.0000012700000000, -0.0079552600000000 ] - [ 0.0119159800000000, -0.0000012700000000, -0.0079552600000000 ] - [ 0.0118924900000000, -0.0000248700000000, -0.0077393700000000 ] - [ 0.0118924900000000, 0.0000248700000000, -0.0077393700000000 ] - [ -0.0118104900000000, 0.0000000000000000, -0.0074410700000000 ] - [ -0.0119062500000000, 0.0000000000000000, -0.0078759400000000 ] - [ -0.0121177800000000, 0.0000000000000000, -0.0085424200000000 ] - [ -0.0119214700000000, 0.0000000000000000, -0.0078896700000000 ] - [ -0.0109596900000000, 0.0000000000000000, 0.0095546900000000 ] - [ -0.0119124100000000, 0.0000000000000000, 0.0078878600000000 ] - [ -0.0116387300000000, 0.0000000000000000, 0.0076544100000000 ] - [ -0.0119208600000000, 0.0000000000000000, 0.0078770700000000 ] - [ 0.0119090100000000, 0.0000239400000000, 0.0078377100000000 ] - [ 0.0119090100000000, -0.0000239400000000, 0.0078377100000000 ] - [ 0.0120294000000000, -0.0001417100000000, 0.0079354500000000 ] - [ 0.0120294000000000, 0.0001417100000000, 0.0079354500000000 ] - [ 0.0080406400000000, 0.0065350700000000, 0.0066356800000000 ] - [ 0.0081573100000000, 0.0072327200000000, 0.0063099600000000 ] - [ 0.0080898800000000, 0.0070251200000000, 0.0059848500000000 ] - [ 0.0081499900000000, 0.0072930500000000, 0.0063185900000000 ] - [ -0.0078747900000000, -0.0070672300000000, 0.0061728300000000 ] - [ -0.0081514900000000, -0.0072850400000000, 0.0063025800000000 ] - [ -0.0085524000000000, -0.0076496200000000, 0.0065122000000000 ] - [ -0.0081600000000000, -0.0072667700000000, 0.0063205100000000 ] - [ -0.0081888800000000, 0.0071817000000000, -0.0065446800000000 ] - [ -0.0081557500000000, 0.0072825200000000, -0.0063238400000000 ] - [ -0.0084285400000000, 0.0066694200000000, -0.0058964600000000 ] - [ -0.0081605800000000, 0.0072578800000000, -0.0062972100000000 ] - [ 0.0081513900000000, -0.0072475700000000, -0.0062918900000000 ] - [ 0.0080812300000000, -0.0074954300000000, -0.0061959300000000 ] - [ 0.0081649000000000, -0.0072936500000000, -0.0063265300000000 ] - [ 0.0081636700000000, -0.0072584500000000, -0.0064076700000000 ] - [ -0.0081888800000000, -0.0071817000000000, -0.0065446800000000 ] - [ -0.0081557500000000, -0.0072825200000000, -0.0063238400000000 ] - [ -0.0084285400000000, -0.0066694200000000, -0.0058964600000000 ] - [ -0.0081605800000000, -0.0072578800000000, -0.0062972100000000 ] - [ 0.0080812300000000, 0.0074954300000000, -0.0061959300000000 ] - [ 0.0081513900000000, 0.0072475700000000, -0.0062918900000000 ] - [ 0.0081636700000000, 0.0072584500000000, -0.0064076700000000 ] - [ 0.0081649000000000, 0.0072936500000000, -0.0063265300000000 ] - [ 0.0081573100000000, -0.0072327200000000, 0.0063099600000000 ] - [ 0.0080406400000000, -0.0065350700000000, 0.0066356800000000 ] - [ 0.0081499900000000, -0.0072930500000000, 0.0063185900000000 ] - [ 0.0080898800000000, -0.0070251200000000, 0.0059848500000000 ] - [ -0.0078747900000000, 0.0070672300000000, 0.0061728300000000 ] - [ -0.0081514900000000, 0.0072850400000000, 0.0063025800000000 ] - [ -0.0085524000000000, 0.0076496200000000, 0.0065122000000000 ] - [ -0.0081600000000000, 0.0072667700000000, 0.0063205100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0052037600000000, 0.0000000000000000, 0.0070305200000000 ] - [ 0.0040954800000000, 0.0000000000000000, -0.0015579400000000 ] - [ 0.0040865300000000, 0.0000000000000000, -0.0019582200000000 ] - [ 0.0041063600000000, 0.0000000000000000, -0.0015704100000000 ] - [ -0.0041054100000000, 0.0000523100000000, -0.0015762800000000 ] - [ -0.0041054100000000, -0.0000523100000000, -0.0015762800000000 ] - [ -0.0041032400000000, -0.0000586800000000, -0.0015765000000000 ] - [ -0.0041032400000000, 0.0000586800000000, -0.0015765000000000 ] - [ 0.0040359500000000, 0.0000000000000000, 0.0015904500000000 ] - [ 0.0041075600000000, 0.0000000000000000, 0.0015622500000000 ] - [ 0.0040726100000000, 0.0000000000000000, 0.0015191200000000 ] - [ 0.0041095300000000, 0.0000000000000000, 0.0015660000000000 ] - [ -0.0040748400000000, 0.0000014600000000, 0.0015367500000000 ] - [ -0.0040748400000000, -0.0000014600000000, 0.0015367500000000 ] - [ -0.0041936500000000, -0.0000344400000000, 0.0016180300000000 ] - [ -0.0041936500000000, 0.0000344400000000, 0.0016180300000000 ] - [ -0.0000042400000000, 0.0000033800000000, -0.0000742800000000 ] - [ 0.0000011400000000, 0.0000015200000000, -0.0000088300000000 ] - [ 0.0000025500000000, -0.0000116500000000, 0.0001038000000000 ] - [ 0.0000161400000000, -0.0000042100000000, 0.0000172100000000 ] - [ -0.0001616300000000, -0.0008746700000000, -0.0007069400000000 ] - [ 0.0000004000000000, 0.0000058200000000, -0.0000034500000000 ] - [ 0.0001923800000000, 0.0006163600000000, -0.0005271000000000 ] - [ -0.0000104800000000, -0.0000068800000000, 0.0000007300000000 ] - [ -0.0000042400000000, -0.0000033800000000, -0.0000742800000000 ] - [ 0.0000011400000000, -0.0000015200000000, -0.0000088300000000 ] - [ 0.0000025500000000, 0.0000116500000000, 0.0001038000000000 ] - [ 0.0000161400000000, 0.0000042100000000, 0.0000172100000000 ] - [ -0.0001616300000000, 0.0008746700000000, -0.0007069400000000 ] - [ 0.0000004000000000, -0.0000058200000000, -0.0000034500000000 ] - [ 0.0001923800000000, -0.0006163600000000, -0.0005271000000000 ] - [ -0.0000104800000000, 0.0000068800000000, 0.0000007300000000 ] - [ -0.0037790500000000, 0.0039274100000000, 0.0003069200000000 ] - [ -0.0037683800000000, 0.0038229400000000, 0.0003114000000000 ] - [ -0.0036817300000000, 0.0037378900000000, 0.0000997600000000 ] - [ -0.0037663700000000, 0.0038869200000000, 0.0003317100000000 ] - [ -0.0009662800000000, 0.0000938900000000, -0.0009448400000000 ] - [ -0.0009662800000000, -0.0000938900000000, -0.0009448400000000 ] - [ -0.0010294900000000, -0.0001027400000000, -0.0007273100000000 ] - [ -0.0010294900000000, 0.0001027400000000, -0.0007273100000000 ] - [ -0.0037490600000000, -0.0038483900000000, -0.0003672800000000 ] - [ -0.0039139800000000, -0.0039288100000000, -0.0005449600000000 ] - [ -0.0037890900000000, -0.0038247600000000, -0.0002777000000000 ] - [ -0.0035288900000000, -0.0037464100000000, 0.0000951300000000 ] - [ 0.0047031100000000, 0.0033076400000000, -0.0003087500000000 ] - [ 0.0037683100000000, 0.0038463800000000, -0.0003437700000000 ] - [ 0.0030285600000000, 0.0045586900000000, -0.0010716600000000 ] - [ 0.0037559100000000, 0.0038424500000000, -0.0003328000000000 ] - [ -0.0037683800000000, -0.0038229400000000, 0.0003114000000000 ] - [ -0.0037790500000000, -0.0039274100000000, 0.0003069200000000 ] - [ -0.0037663700000000, -0.0038869200000000, 0.0003317100000000 ] - [ -0.0036817300000000, -0.0037378900000000, 0.0000997600000000 ] - [ 0.0035713300000000, 0.0032031800000000, 0.0012434800000000 ] - [ 0.0037713300000000, 0.0038462100000000, 0.0003590100000000 ] - [ 0.0038299100000000, 0.0039511700000000, 0.0000810700000000 ] - [ 0.0037530400000000, 0.0038358300000000, 0.0003170200000000 ] - [ 0.0047031100000000, -0.0033076400000000, -0.0003087500000000 ] - [ 0.0037683100000000, -0.0038463800000000, -0.0003437700000000 ] - [ 0.0030285600000000, -0.0045586900000000, -0.0010716600000000 ] - [ 0.0037559100000000, -0.0038424500000000, -0.0003328000000000 ] - [ -0.0039139800000000, 0.0039288100000000, -0.0005449600000000 ] - [ -0.0037490600000000, 0.0038483900000000, -0.0003672800000000 ] - [ -0.0035288900000000, 0.0037464100000000, 0.0000951300000000 ] - [ -0.0037890900000000, 0.0038247600000000, -0.0002777000000000 ] - [ -0.0009701400000000, 0.0000383300000000, 0.0009038600000000 ] - [ -0.0009701400000000, -0.0000383300000000, 0.0009038600000000 ] - [ -0.0009921400000000, -0.0000225300000000, 0.0007283400000000 ] - [ -0.0009921400000000, 0.0000225300000000, 0.0007283400000000 ] - [ 0.0010768800000000, 0.0000000000000000, 0.0000167000000000 ] - [ 0.0010012600000000, 0.0000000000000000, 0.0007831200000000 ] - [ 0.0020271100000000, 0.0000000000000000, 0.0005600400000000 ] - [ 0.0010143000000000, 0.0000000000000000, 0.0007822300000000 ] - [ 0.0021073900000000, 0.0000000000000000, -0.0011724700000000 ] - [ 0.0010018100000000, 0.0000000000000000, -0.0007964400000000 ] - [ -0.0002078900000000, 0.0000000000000000, -0.0002432300000000 ] - [ 0.0010081000000000, 0.0000000000000000, -0.0007716500000000 ] - [ 0.0035713300000000, -0.0032031800000000, 0.0012434800000000 ] - [ 0.0037713300000000, -0.0038462100000000, 0.0003590100000000 ] - [ 0.0038299100000000, -0.0039511700000000, 0.0000810700000000 ] - [ 0.0037530400000000, -0.0038358300000000, 0.0003170200000000 ] - [ 0.0061359200000000, 0.0000000000000000, -0.0044597900000000 ] - [ 0.0060743100000000, 0.0000000000000000, -0.0048359400000000 ] - [ 0.0059943900000000, 0.0000000000000000, -0.0052404300000000 ] - [ 0.0060716200000000, 0.0000000000000000, -0.0048662200000000 ] - [ 0.0047238800000000, 0.0000000000000000, 0.0054669300000000 ] - [ 0.0060790400000000, 0.0000000000000000, 0.0048552500000000 ] - [ 0.0052841600000000, 0.0000000000000000, 0.0014662100000000 ] - [ 0.0060751600000000, 0.0000000000000000, 0.0048468300000000 ] - [ -0.0062220200000000, -0.0001025100000000, 0.0047893700000000 ] - [ -0.0062220200000000, 0.0001025100000000, 0.0047893700000000 ] - [ -0.0060571500000000, 0.0000100000000000, 0.0049142200000000 ] - [ -0.0060571500000000, -0.0000100000000000, 0.0049142200000000 ] - [ -0.0060519300000000, -0.0000557000000000, -0.0048560700000000 ] - [ -0.0060519300000000, 0.0000557000000000, -0.0048560700000000 ] - [ -0.0061024100000000, 0.0000516700000000, -0.0048147900000000 ] - [ -0.0061024100000000, -0.0000516700000000, -0.0048147900000000 ] - [ 0.0119345700000000, -0.0000006000000000, -0.0078225700000000 ] - [ 0.0119345700000000, 0.0000006000000000, -0.0078225700000000 ] - [ 0.0119575600000000, 0.0000245400000000, -0.0080371300000000 ] - [ 0.0119575600000000, -0.0000245400000000, -0.0080371300000000 ] - [ -0.0120396100000000, 0.0000000000000000, -0.0083370600000000 ] - [ -0.0119440700000000, 0.0000000000000000, -0.0078997400000000 ] - [ -0.0117311300000000, 0.0000000000000000, -0.0072304700000000 ] - [ -0.0119292100000000, 0.0000000000000000, -0.0078892300000000 ] - [ -0.0129432100000000, 0.0000000000000000, 0.0061729800000000 ] - [ -0.0119382600000000, 0.0000000000000000, 0.0078886200000000 ] - [ -0.0122091300000000, 0.0000000000000000, 0.0081232200000000 ] - [ -0.0119299300000000, 0.0000000000000000, 0.0079002400000000 ] - [ 0.0119421000000000, -0.0000250100000000, 0.0079397500000000 ] - [ 0.0119421000000000, 0.0000250100000000, 0.0079397500000000 ] - [ 0.0118203300000000, 0.0001423600000000, 0.0078413600000000 ] - [ 0.0118203300000000, -0.0001423600000000, 0.0078413600000000 ] - [ 0.0082795900000000, 0.0080143800000000, 0.0059946600000000 ] - [ 0.0081651900000000, 0.0073213800000000, 0.0063156100000000 ] - [ 0.0082324200000000, 0.0075304200000000, 0.0066399400000000 ] - [ 0.0081731500000000, 0.0072618800000000, 0.0063064100000000 ] - [ -0.0084494200000000, -0.0074914800000000, 0.0064531800000000 ] - [ -0.0081715800000000, -0.0072705300000000, 0.0063235500000000 ] - [ -0.0077729200000000, -0.0069092300000000, 0.0061140600000000 ] - [ -0.0081632900000000, -0.0072898900000000, 0.0063057200000000 ] - [ -0.0081343100000000, 0.0073751000000000, -0.0060813300000000 ] - [ -0.0081671700000000, 0.0072727400000000, -0.0063021500000000 ] - [ -0.0078980800000000, 0.0078837000000000, -0.0067286600000000 ] - [ -0.0081625000000000, 0.0072976900000000, -0.0063280600000000 ] - [ 0.0081711700000000, -0.0073089400000000, -0.0063341600000000 ] - [ 0.0082424300000000, -0.0070594200000000, -0.0064301500000000 ] - [ 0.0081586200000000, -0.0072625800000000, -0.0062988000000000 ] - [ 0.0081592700000000, -0.0072959200000000, -0.0062164900000000 ] - [ -0.0081343100000000, -0.0073751000000000, -0.0060813300000000 ] - [ -0.0081671700000000, -0.0072727400000000, -0.0063021500000000 ] - [ -0.0078980800000000, -0.0078837000000000, -0.0067286600000000 ] - [ -0.0081625000000000, -0.0072976900000000, -0.0063280600000000 ] - [ 0.0082424300000000, 0.0070594200000000, -0.0064301500000000 ] - [ 0.0081711700000000, 0.0073089400000000, -0.0063341600000000 ] - [ 0.0081592700000000, 0.0072959200000000, -0.0062164900000000 ] - [ 0.0081586200000000, 0.0072625800000000, -0.0062988000000000 ] - [ 0.0081651900000000, -0.0073213800000000, 0.0063156100000000 ] - [ 0.0082795900000000, -0.0080143800000000, 0.0059946600000000 ] - [ 0.0081731500000000, -0.0072618800000000, 0.0063064100000000 ] - [ 0.0082324200000000, -0.0075304200000000, 0.0066399400000000 ] - [ -0.0084494200000000, 0.0074914800000000, 0.0064531800000000 ] - [ -0.0081715800000000, 0.0072705300000000, 0.0063235500000000 ] - [ -0.0077729200000000, 0.0069092300000000, 0.0061140600000000 ] - [ -0.0081632900000000, 0.0072898900000000, 0.0063057200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0043232800000000, 0.0000030900000000, -0.0015607700000000 ] - [ 0.0041977700000000, -0.0000003400000000, -0.0015662700000000 ] - [ 0.0044491500000000, -0.0000183800000000, -0.0015676400000000 ] - [ 0.0042237800000000, 0.0000134700000000, -0.0015809900000000 ] - [ -0.0042151700000000, -0.0000346600000000, -0.0015647700000000 ] - [ -0.0045962000000000, 0.0002249400000000, -0.0017270200000000 ] - [ -0.0042247500000000, -0.0000228400000000, -0.0015751900000000 ] - [ -0.0045760800000000, -0.0000023100000000, -0.0013714000000000 ] - [ 0.0036347100000000, -0.0000028500000000, 0.0017577800000000 ] - [ 0.0039860400000000, -0.0000227200000000, 0.0015547600000000 ] - [ 0.0036137900000000, 0.0002236000000000, 0.0014054100000000 ] - [ 0.0039954600000000, -0.0000348300000000, 0.0015654500000000 ] - [ -0.0039868300000000, 0.0000129000000000, 0.0015491200000000 ] - [ -0.0037618000000000, -0.0000202900000000, 0.0015627500000000 ] - [ -0.0040131300000000, 0.0000000500000000, 0.0015640100000000 ] - [ -0.0038875500000000, 0.0000037200000000, 0.0015693800000000 ] - [ -0.0132539400000000, -0.0039557300000000, 0.0056138800000000 ] - [ -0.0000874800000000, -0.0000045700000000, -0.0000026400000000 ] - [ -0.0003226500000000, 0.0000550000000000, -0.0000418500000000 ] - [ -0.0000854300000000, -0.0000091400000000, -0.0000034900000000 ] - [ 0.0003131900000000, 0.0000037300000000, 0.0000529800000000 ] - [ 0.0000821500000000, -0.0000094700000000, -0.0000004300000000 ] - [ 0.0003125800000000, 0.0000040300000000, 0.0000516900000000 ] - [ 0.0000819800000000, -0.0000095900000000, -0.0000004900000000 ] - [ -0.0003779700000000, 0.0000271300000000, -0.0000531100000000 ] - [ -0.0003784200000000, 0.0000267400000000, -0.0000527700000000 ] - [ -0.0001808600000000, -0.0000226000000000, 0.0000138400000000 ] - [ -0.0001806600000000, -0.0000226100000000, 0.0000137300000000 ] - [ 0.0001767400000000, -0.0000239300000000, 0.0000271700000000 ] - [ 0.0001911300000000, 0.0000306100000000, -0.0000032700000000 ] - [ 0.0001913400000000, 0.0000308800000000, -0.0000028100000000 ] - [ 0.0001768100000000, -0.0000241200000000, 0.0000276100000000 ] - [ -0.0037967300000000, 0.0039819800000000, 0.0004311600000000 ] - [ -0.0032277500000000, 0.0034305200000000, 0.0008045300000000 ] - [ -0.0037165900000000, 0.0039163900000000, 0.0002936700000000 ] - [ -0.0036998300000000, 0.0036852300000000, 0.0002767900000000 ] - [ -0.0010017600000000, -0.0000566800000000, -0.0007887900000000 ] - [ -0.0010499700000000, 0.0001150700000000, -0.0009750400000000 ] - [ -0.0010458300000000, -0.0001096200000000, -0.0007616300000000 ] - [ -0.0004521500000000, 0.0001680000000000, -0.0005353900000000 ] - [ -0.0037549500000000, -0.0038797900000000, -0.0003359800000000 ] - [ -0.0015300000000000, -0.0029465700000000, -0.0010395900000000 ] - [ -0.0037545500000000, -0.0038849400000000, -0.0003394200000000 ] - [ -0.0036917300000000, -0.0036800600000000, -0.0002781800000000 ] - [ 0.0042812500000000, 0.0035657200000000, -0.0007614100000000 ] - [ 0.0037616100000000, 0.0038527500000000, -0.0003353200000000 ] - [ 0.0043638400000000, 0.0038644500000000, 0.0003328200000000 ] - [ 0.0037675300000000, 0.0038588600000000, -0.0003164300000000 ] - [ -0.0037524600000000, -0.0038283600000000, 0.0003557700000000 ] - [ -0.0031529800000000, -0.0038266400000000, 0.0010101100000000 ] - [ -0.0037584900000000, -0.0038346000000000, 0.0003368000000000 ] - [ -0.0032420000000000, -0.0041176700000000, -0.0000858400000000 ] - [ 0.0038298700000000, 0.0040086800000000, 0.0003906100000000 ] - [ 0.0037664900000000, 0.0038033200000000, 0.0003284800000000 ] - [ 0.0060238600000000, 0.0047595100000000, -0.0003884400000000 ] - [ 0.0037658900000000, 0.0038085500000000, 0.0003319200000000 ] - [ 0.0038208600000000, -0.0040034200000000, -0.0003904000000000 ] - [ 0.0038041400000000, -0.0037720400000000, -0.0003744300000000 ] - [ 0.0042935600000000, -0.0042591400000000, 0.0001400900000000 ] - [ 0.0037232500000000, -0.0037058400000000, -0.0002364200000000 ] - [ -0.0037067700000000, 0.0036828400000000, -0.0003233100000000 ] - [ -0.0033289300000000, 0.0043053700000000, -0.0007452200000000 ] - [ -0.0036578300000000, 0.0037111100000000, -0.0002904200000000 ] - [ -0.0037882000000000, 0.0039286500000000, -0.0003238600000000 ] - [ -0.0009766200000000, 0.0000403700000000, 0.0007799900000000 ] - [ -0.0009230100000000, -0.0000831900000000, 0.0007403300000000 ] - [ -0.0009552400000000, 0.0000919400000000, 0.0008068400000000 ] - [ -0.0005268100000000, -0.0008296500000000, 0.0004143500000000 ] - [ 0.0015506800000000, 0.0001732700000000, 0.0010354200000000 ] - [ 0.0009587700000000, -0.0001090000000000, 0.0008080900000000 ] - [ 0.0009545600000000, 0.0001147200000000, 0.0005948000000000 ] - [ 0.0010019700000000, -0.0000570100000000, 0.0007813000000000 ] - [ 0.0014760200000000, -0.0008263500000000, -0.0011547300000000 ] - [ 0.0010498600000000, 0.0000921900000000, -0.0007635100000000 ] - [ 0.0010822500000000, -0.0000821900000000, -0.0008308700000000 ] - [ 0.0010282800000000, 0.0000402400000000, -0.0007906300000000 ] - [ 0.0037321100000000, -0.0037582200000000, 0.0003483300000000 ] - [ 0.0038625100000000, -0.0039761400000000, 0.0003816600000000 ] - [ 0.0041904400000000, -0.0033817200000000, -0.0000702500000000 ] - [ 0.0038143900000000, -0.0040044500000000, 0.0003497300000000 ] - [ 0.0077131500000000, 0.0026936500000000, -0.0041000500000000 ] - [ 0.0061264900000000, 0.0000750500000000, -0.0048684500000000 ] - [ 0.0061606600000000, -0.0001318200000000, -0.0048344700000000 ] - [ 0.0061066200000000, 0.0000945500000000, -0.0048954100000000 ] - [ 0.0056825400000000, 0.0002206800000000, 0.0050063600000000 ] - [ 0.0060257400000000, -0.0000418800000000, 0.0048473800000000 ] - [ 0.0057990300000000, 0.0000915100000000, 0.0046542000000000 ] - [ 0.0060365000000000, -0.0000403500000000, 0.0048124300000000 ] - [ -0.0060512400000000, 0.0000941800000000, 0.0048075400000000 ] - [ -0.0059968100000000, -0.0001314600000000, 0.0048683300000000 ] - [ -0.0060314800000000, 0.0000749700000000, 0.0048343100000000 ] - [ -0.0044785300000000, 0.0026292200000000, 0.0055964400000000 ] - [ -0.0061214000000000, -0.0000405100000000, -0.0048910800000000 ] - [ -0.0063592100000000, 0.0000928400000000, -0.0050495700000000 ] - [ -0.0061323400000000, -0.0000416700000000, -0.0048555800000000 ] - [ -0.0064745800000000, 0.0002200200000000, -0.0046959200000000 ] - [ 0.0118731800000000, 0.0000631600000000, -0.0078813700000000 ] - [ 0.0115422500000000, -0.0003090800000000, -0.0076197300000000 ] - [ 0.0118866600000000, 0.0000606800000000, -0.0078956400000000 ] - [ 0.0117412700000000, -0.0000914400000000, -0.0080333700000000 ] - [ -0.0119168200000000, 0.0002052500000000, -0.0077058400000000 ] - [ -0.0119032200000000, -0.0000426200000000, -0.0078582000000000 ] - [ -0.0113440300000000, -0.0011518300000000, -0.0077134700000000 ] - [ -0.0118924000000000, -0.0000587700000000, -0.0079091100000000 ] - [ -0.0121249600000000, -0.0000923200000000, 0.0077545000000000 ] - [ -0.0119808500000000, 0.0000608400000000, 0.0078930200000000 ] - [ -0.0123244600000000, -0.0003102000000000, 0.0081700200000000 ] - [ -0.0119936700000000, 0.0000632000000000, 0.0079068100000000 ] - [ 0.0119746800000000, -0.0000588200000000, 0.0078785800000000 ] - [ 0.0125437900000000, -0.0011907000000000, 0.0080895900000000 ] - [ 0.0119637600000000, -0.0000426500000000, 0.0079306300000000 ] - [ 0.0119492500000000, 0.0002040300000000, 0.0080809700000000 ] - [ 0.0080925400000000, 0.0073855300000000, 0.0063356300000000 ] - [ 0.0081167200000000, 0.0071640400000000, 0.0063460000000000 ] - [ 0.0079318700000000, 0.0075660900000000, 0.0063489900000000 ] - [ 0.0078678800000000, 0.0069905400000000, 0.0062259600000000 ] - [ -0.0080985600000000, -0.0069504700000000, 0.0063761000000000 ] - [ -0.0081306600000000, -0.0075315600000000, 0.0064984300000000 ] - [ -0.0081306000000000, -0.0070034400000000, 0.0061104800000000 ] - [ -0.0081127700000000, -0.0073814900000000, 0.0062913100000000 ] - [ -0.0086281400000000, 0.0072538800000000, -0.0064887200000000 ] - [ -0.0082006100000000, 0.0073219000000000, -0.0063158900000000 ] - [ -0.0083649100000000, 0.0072259700000000, -0.0061902000000000 ] - [ -0.0081989500000000, 0.0073135600000000, -0.0063153200000000 ] - [ 0.0081984700000000, -0.0072861200000000, -0.0063071800000000 ] - [ 0.0081396100000000, -0.0072836800000000, -0.0065890000000000 ] - [ 0.0081901800000000, -0.0072919800000000, -0.0063112100000000 ] - [ 0.0097241800000000, -0.0072832800000000, -0.0094599600000000 ] - [ -0.0084636400000000, -0.0075645100000000, -0.0064037600000000 ] - [ -0.0084024800000000, -0.0069929500000000, -0.0062811000000000 ] - [ -0.0082181700000000, -0.0073934400000000, -0.0062843000000000 ] - [ -0.0082426000000000, -0.0071719500000000, -0.0062949100000000 ] - [ 0.0082221200000000, 0.0071756300000000, -0.0063391000000000 ] - [ 0.0082052300000000, 0.0075543200000000, -0.0065192500000000 ] - [ 0.0082048700000000, 0.0070259900000000, -0.0061315700000000 ] - [ 0.0082365800000000, 0.0076076400000000, -0.0062533800000000 ] - [ 0.0081364900000000, -0.0072439700000000, 0.0063148400000000 ] - [ 0.0079697300000000, -0.0073312700000000, 0.0064406100000000 ] - [ 0.0081349400000000, -0.0072356800000000, 0.0063143300000000 ] - [ 0.0077089100000000, -0.0073022600000000, 0.0061432500000000 ] - [ -0.0066442400000000, 0.0072807200000000, 0.0032381600000000 ] - [ -0.0081452700000000, 0.0072654400000000, 0.0063188700000000 ] - [ -0.0081952700000000, 0.0072728300000000, 0.0060423200000000 ] - [ -0.0081368400000000, 0.0072708400000000, 0.0063230100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0040933800000000, -0.0000528300000000, -0.0015692600000000 ] - [ 0.0041043500000000, 0.0000527900000000, -0.0015672700000000 ] - [ 0.0040389900000000, -0.0001274900000000, -0.0015542300000000 ] - [ 0.0040866400000000, 0.0001437500000000, -0.0015616500000000 ] - [ -0.0040995400000000, 0.0000847300000000, -0.0015600100000000 ] - [ -0.0039159400000000, 0.0003231000000000, -0.0024327200000000 ] - [ -0.0041173700000000, 0.0001001600000000, -0.0015725500000000 ] - [ -0.0041254800000000, 0.0001438600000000, -0.0009481200000000 ] - [ 0.0040875400000000, 0.0001445900000000, 0.0021875500000000 ] - [ 0.0040953300000000, 0.0001001300000000, 0.0015589700000000 ] - [ 0.0042977100000000, 0.0003247000000000, 0.0006921000000000 ] - [ 0.0041130600000000, 0.0000845900000000, 0.0015715200000000 ] - [ -0.0041259000000000, 0.0001434500000000, 0.0015698800000000 ] - [ -0.0041732600000000, -0.0001282900000000, 0.0015770600000000 ] - [ -0.0041082700000000, 0.0000528500000000, 0.0015642200000000 ] - [ -0.0041192300000000, -0.0000527100000000, 0.0015622900000000 ] - [ -0.0039557000000000, -0.0139114900000000, -0.0012581200000000 ] - [ -0.0000044200000000, 0.0000947400000000, 0.0000042100000000 ] - [ 0.0000551200000000, -0.0000708900000000, -0.0000173900000000 ] - [ -0.0000091400000000, 0.0000798300000000, 0.0000064800000000 ] - [ 0.0000040900000000, -0.0001714800000000, 0.0000183100000000 ] - [ -0.0000095500000000, 0.0000846800000000, -0.0000049000000000 ] - [ 0.0000037400000000, -0.0001716000000000, 0.0000179500000000 ] - [ -0.0000095200000000, 0.0000846800000000, -0.0000049100000000 ] - [ -0.0000265400000000, 0.0003241100000000, 0.0000170900000000 ] - [ -0.0000269400000000, 0.0003218600000000, 0.0000171600000000 ] - [ 0.0000226600000000, -0.0000034000000000, -0.0000167400000000 ] - [ 0.0000227900000000, -0.0000034000000000, -0.0000168000000000 ] - [ 0.0000240300000000, 0.0000340000000000, 0.0000540700000000 ] - [ -0.0000306900000000, 0.0000504100000000, -0.0000409000000000 ] - [ -0.0000306300000000, 0.0000506900000000, -0.0000406300000000 ] - [ 0.0000241100000000, 0.0000338200000000, 0.0000545400000000 ] - [ -0.0038071200000000, 0.0040490500000000, 0.0004484400000000 ] - [ -0.0042058200000000, 0.0044095000000000, -0.0003392500000000 ] - [ -0.0036705500000000, 0.0039274000000000, 0.0002408600000000 ] - [ -0.0037961000000000, 0.0037825100000000, 0.0004446700000000 ] - [ -0.0010261900000000, 0.0000998800000000, -0.0007505400000000 ] - [ -0.0010479000000000, -0.0001286400000000, -0.0009208600000000 ] - [ -0.0009691100000000, 0.0002199300000000, -0.0008324200000000 ] - [ 0.0000349700000000, -0.0002455200000000, -0.0004647900000000 ] - [ -0.0037436300000000, -0.0036941700000000, -0.0002924300000000 ] - [ -0.0028715100000000, -0.0046098800000000, -0.0011148200000000 ] - [ -0.0037326300000000, -0.0037062000000000, -0.0003157800000000 ] - [ -0.0038912700000000, -0.0040949400000000, -0.0003355900000000 ] - [ 0.0037869900000000, 0.0038701500000000, -0.0002716700000000 ] - [ 0.0037757500000000, 0.0039845200000000, -0.0003615300000000 ] - [ 0.0032926800000000, 0.0030308500000000, -0.0006963100000000 ] - [ 0.0038077700000000, 0.0039929400000000, -0.0003497200000000 ] - [ -0.0037120000000000, -0.0036957200000000, 0.0003224500000000 ] - [ -0.0042276800000000, -0.0046545700000000, -0.0000222600000000 ] - [ -0.0037441200000000, -0.0037041300000000, 0.0003106900000000 ] - [ -0.0037347300000000, -0.0038165400000000, 0.0004027100000000 ] - [ 0.0036292000000000, 0.0035940000000000, 0.0003325200000000 ] - [ 0.0037879400000000, 0.0039835200000000, 0.0003520100000000 ] - [ 0.0046476200000000, 0.0030740800000000, -0.0004485600000000 ] - [ 0.0037769400000000, 0.0039955400000000, 0.0003753500000000 ] - [ 0.0037239200000000, -0.0039076500000000, -0.0002227000000000 ] - [ 0.0038497000000000, -0.0037625200000000, -0.0004268900000000 ] - [ 0.0033167800000000, -0.0032794200000000, -0.0010040700000000 ] - [ 0.0037127000000000, -0.0036401800000000, -0.0002188800000000 ] - [ -0.0037547300000000, 0.0040287200000000, -0.0002841500000000 ] - [ -0.0032368100000000, 0.0043207900000000, -0.0009260100000000 ] - [ -0.0038373900000000, 0.0039749900000000, -0.0003929200000000 ] - [ -0.0038017900000000, 0.0038152300000000, -0.0002631300000000 ] - [ -0.0010036000000000, 0.0001230500000000, 0.0007710100000000 ] - [ -0.0008844400000000, -0.0001537600000000, 0.0006885100000000 ] - [ -0.0009818500000000, 0.0002029600000000, 0.0008049000000000 ] - [ -0.0012987100000000, -0.0000093000000000, 0.0017349700000000 ] - [ 0.0020433700000000, -0.0002417400000000, 0.0011063700000000 ] - [ 0.0010370900000000, 0.0002202800000000, 0.0007388800000000 ] - [ 0.0009579600000000, -0.0001289800000000, 0.0006503200000000 ] - [ 0.0009796800000000, 0.0000998500000000, 0.0008209900000000 ] - [ 0.0007051900000000, -0.0000101500000000, 0.0001696400000000 ] - [ 0.0010250200000000, 0.0002027100000000, -0.0007667600000000 ] - [ 0.0011232000000000, -0.0001540600000000, -0.0008836000000000 ] - [ 0.0010032300000000, 0.0001228600000000, -0.0008005100000000 ] - [ 0.0037181600000000, -0.0038732200000000, 0.0004091500000000 ] - [ 0.0036827100000000, -0.0037137200000000, 0.0002792700000000 ] - [ 0.0042827700000000, -0.0033664700000000, -0.0002501600000000 ] - [ 0.0037659200000000, -0.0036601600000000, 0.0003885700000000 ] - [ 0.0082789800000000, 0.0044527700000000, -0.0037561200000000 ] - [ 0.0060854500000000, -0.0001710200000000, -0.0048714500000000 ] - [ 0.0060644100000000, 0.0001471600000000, -0.0047974800000000 ] - [ 0.0060827800000000, -0.0001399300000000, -0.0048275400000000 ] - [ 0.0061121800000000, 0.0001456000000000, 0.0045931500000000 ] - [ 0.0060629500000000, -0.0001370400000000, 0.0048903400000000 ] - [ 0.0062870000000000, 0.0001366800000000, 0.0051745900000000 ] - [ 0.0060740400000000, -0.0001288100000000, 0.0048266200000000 ] - [ -0.0060733100000000, -0.0001399400000000, 0.0048737300000000 ] - [ -0.0060914200000000, 0.0001468700000000, 0.0049038000000000 ] - [ -0.0060703200000000, -0.0001711300000000, 0.0048299600000000 ] - [ -0.0039851100000000, 0.0043325900000000, 0.0059205200000000 ] - [ -0.0060820500000000, -0.0001288000000000, -0.0048752700000000 ] - [ -0.0058699900000000, 0.0001368800000000, -0.0045294100000000 ] - [ -0.0060932100000000, -0.0001371800000000, -0.0048118200000000 ] - [ -0.0060435600000000, 0.0001442900000000, -0.0051074800000000 ] - [ 0.0119352200000000, -0.0001301100000000, -0.0079240700000000 ] - [ 0.0117681000000000, 0.0001845800000000, -0.0076140300000000 ] - [ 0.0119320500000000, -0.0001239300000000, -0.0078606100000000 ] - [ 0.0118091600000000, 0.0001251900000000, -0.0080934800000000 ] - [ -0.0119437800000000, 0.0001261900000000, -0.0078300500000000 ] - [ -0.0119494500000000, -0.0001221700000000, -0.0078520100000000 ] - [ -0.0126349600000000, 0.0019270000000000, -0.0083765600000000 ] - [ -0.0119536800000000, -0.0001598800000000, -0.0079249000000000 ] - [ -0.0120576600000000, 0.0001249800000000, 0.0076921100000000 ] - [ -0.0119338800000000, -0.0001239000000000, 0.0079259400000000 ] - [ -0.0120986300000000, 0.0001850800000000, 0.0081734600000000 ] - [ -0.0119309900000000, -0.0001300200000000, 0.0078622400000000 ] - [ 0.0119118000000000, -0.0001598400000000, 0.0078614000000000 ] - [ 0.0112840000000000, 0.0018664000000000, 0.0074370900000000 ] - [ 0.0119166500000000, -0.0001222900000000, 0.0079343800000000 ] - [ 0.0119221300000000, 0.0001254100000000, 0.0079559300000000 ] - [ 0.0081846000000000, 0.0072072500000000, 0.0063021400000000 ] - [ 0.0081872300000000, 0.0072693000000000, 0.0063369900000000 ] - [ 0.0083202500000000, 0.0068787200000000, 0.0063275300000000 ] - [ 0.0077794700000000, 0.0068930300000000, 0.0062091200000000 ] - [ -0.0081077300000000, -0.0074018100000000, 0.0061424700000000 ] - [ -0.0082599200000000, -0.0075636400000000, 0.0065232300000000 ] - [ -0.0081466800000000, -0.0074028700000000, 0.0065889500000000 ] - [ -0.0081866400000000, -0.0073793900000000, 0.0062512500000000 ] - [ -0.0083656600000000, 0.0079670200000000, -0.0063886300000000 ] - [ -0.0081641500000000, 0.0070782700000000, -0.0062898900000000 ] - [ -0.0080926100000000, 0.0075279900000000, -0.0063850100000000 ] - [ -0.0081619300000000, 0.0071289400000000, -0.0062948500000000 ] - [ 0.0081704500000000, -0.0074376000000000, -0.0063334300000000 ] - [ 0.0081796200000000, -0.0068763200000000, -0.0061680700000000 ] - [ 0.0081682200000000, -0.0074568300000000, -0.0063445600000000 ] - [ 0.0077935900000000, -0.0069885900000000, -0.0054430900000000 ] - [ -0.0085510200000000, -0.0076615300000000, -0.0064214700000000 ] - [ -0.0080129200000000, -0.0076786200000000, -0.0063041300000000 ] - [ -0.0081473300000000, -0.0072874900000000, -0.0062946200000000 ] - [ -0.0081499900000000, -0.0073491700000000, -0.0063293900000000 ] - [ 0.0081480700000000, 0.0071768400000000, -0.0063801900000000 ] - [ 0.0081879100000000, 0.0071535600000000, -0.0060419000000000 ] - [ 0.0080745400000000, 0.0069924700000000, -0.0061084100000000 ] - [ 0.0082266200000000, 0.0071549100000000, -0.0064883100000000 ] - [ 0.0081728000000000, -0.0074276500000000, 0.0063366100000000 ] - [ 0.0082412700000000, -0.0070286000000000, 0.0062466400000000 ] - [ 0.0081706400000000, -0.0074782700000000, 0.0063415400000000 ] - [ 0.0079711100000000, -0.0065909300000000, 0.0062423200000000 ] - [ -0.0085317000000000, 0.0075624700000000, 0.0071723400000000 ] - [ -0.0081662800000000, 0.0070997900000000, 0.0062870300000000 ] - [ -0.0081556700000000, 0.0076805900000000, 0.0064634800000000 ] - [ -0.0081640200000000, 0.0071189200000000, 0.0062981400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0040702500000000, -0.0000064000000000, -0.0014909400000000 ] - [ 0.0041013600000000, 0.0000035600000000, -0.0015562800000000 ] - [ 0.0041186800000000, 0.0000021100000000, -0.0016690200000000 ] - [ 0.0041211000000000, -0.0000001900000000, -0.0015823500000000 ] - [ -0.0040975500000000, 0.0000205000000000, -0.0015616900000000 ] - [ -0.0042560200000000, -0.0009117400000000, -0.0008579100000000 ] - [ -0.0041155500000000, -0.0000002100000000, -0.0015659000000000 ] - [ -0.0039187700000000, 0.0006187500000000, -0.0010380300000000 ] - [ 0.0042948200000000, 0.0006252700000000, 0.0020977500000000 ] - [ 0.0040969900000000, -0.0000001600000000, 0.0015645500000000 ] - [ 0.0039584300000000, -0.0009028900000000, 0.0022670800000000 ] - [ 0.0041151400000000, 0.0000202900000000, 0.0015689800000000 ] - [ -0.0040912500000000, -0.0000004600000000, 0.0015479700000000 ] - [ -0.0040940300000000, 0.0000018000000000, 0.0014610900000000 ] - [ -0.0041111000000000, 0.0000036000000000, 0.0015739700000000 ] - [ -0.0041422700000000, -0.0000061700000000, 0.0016394300000000 ] - [ 0.0056154000000000, -0.0012586000000000, -0.0121870600000000 ] - [ -0.0000025500000000, 0.0000042000000000, -0.0000037500000000 ] - [ -0.0000417800000000, -0.0000173900000000, 0.0002862600000000 ] - [ -0.0000034100000000, 0.0000065200000000, 0.0000048700000000 ] - [ -0.0000521500000000, -0.0000181400000000, 0.0000068000000000 ] - [ 0.0000004900000000, 0.0000047900000000, 0.0000011200000000 ] - [ -0.0000523800000000, -0.0000182500000000, 0.0000067900000000 ] - [ 0.0000005300000000, 0.0000048100000000, 0.0000011200000000 ] - [ -0.0000529500000000, -0.0000173700000000, -0.0000400700000000 ] - [ -0.0000529800000000, -0.0000169600000000, -0.0000400700000000 ] - [ 0.0000137100000000, 0.0000167000000000, 0.0000174100000000 ] - [ 0.0000139300000000, 0.0000166200000000, 0.0000174400000000 ] - [ -0.0000272900000000, 0.0000543600000000, 0.0000178300000000 ] - [ 0.0000031000000000, -0.0000408700000000, 0.0000152300000000 ] - [ 0.0000032700000000, -0.0000406700000000, 0.0000153500000000 ] - [ -0.0000273700000000, 0.0000542900000000, 0.0000181500000000 ] - [ -0.0037747900000000, 0.0038569000000000, 0.0003461600000000 ] - [ -0.0037464400000000, 0.0037413300000000, 0.0005301500000000 ] - [ -0.0037218100000000, 0.0038399500000000, 0.0003258400000000 ] - [ -0.0036858200000000, 0.0039731200000000, 0.0004395600000000 ] - [ -0.0009951200000000, 0.0000285400000000, -0.0007864000000000 ] - [ -0.0009864800000000, -0.0001089200000000, -0.0007061200000000 ] - [ -0.0010339900000000, -0.0000334700000000, -0.0007656700000000 ] - [ -0.0010438000000000, 0.0000574800000000, -0.0007331300000000 ] - [ -0.0037518500000000, -0.0038321600000000, -0.0003539300000000 ] - [ -0.0045906100000000, -0.0047361900000000, -0.0011678200000000 ] - [ -0.0037654000000000, -0.0038386600000000, -0.0003170600000000 ] - [ -0.0035090500000000, -0.0035201300000000, -0.0000313800000000 ] - [ 0.0032888700000000, 0.0042801800000000, 0.0004576000000000 ] - [ 0.0037692900000000, 0.0038495100000000, -0.0003273900000000 ] - [ 0.0043018000000000, 0.0037694000000000, -0.0003193900000000 ] - [ 0.0037569400000000, 0.0038535400000000, -0.0003403800000000 ] - [ -0.0037629900000000, -0.0038353300000000, 0.0003323300000000 ] - [ -0.0032153200000000, -0.0039223500000000, 0.0003503200000000 ] - [ -0.0037506700000000, -0.0038394100000000, 0.0003453900000000 ] - [ -0.0042387000000000, -0.0034021900000000, 0.0011367600000000 ] - [ 0.0040145000000000, 0.0041735100000000, 0.0006394400000000 ] - [ 0.0037553800000000, 0.0038512700000000, 0.0003513500000000 ] - [ 0.0029285900000000, 0.0029561800000000, -0.0004919900000000 ] - [ 0.0037688700000000, 0.0038578400000000, 0.0003147400000000 ] - [ 0.0038342800000000, -0.0037171300000000, -0.0002286200000000 ] - [ 0.0037986500000000, -0.0038500600000000, -0.0003427000000000 ] - [ 0.0037758800000000, -0.0039499500000000, -0.0001350100000000 ] - [ 0.0037452900000000, -0.0038326300000000, -0.0003218300000000 ] - [ -0.0038219100000000, 0.0038552700000000, -0.0004597200000000 ] - [ -0.0034642800000000, 0.0039713700000000, -0.0006551900000000 ] - [ -0.0037298200000000, 0.0038396300000000, -0.0002748600000000 ] - [ -0.0037874900000000, 0.0038540400000000, -0.0002746500000000 ] - [ -0.0010047900000000, 0.0000070000000000, 0.0007915400000000 ] - [ -0.0009507300000000, -0.0004017600000000, 0.0010581900000000 ] - [ -0.0010007900000000, 0.0000106700000000, 0.0007738600000000 ] - [ -0.0014588600000000, 0.0009947500000000, -0.0000337900000000 ] - [ 0.0009611200000000, 0.0000584200000000, 0.0008356500000000 ] - [ 0.0009725800000000, -0.0000330000000000, 0.0008043200000000 ] - [ 0.0010203600000000, -0.0001094500000000, 0.0008639300000000 ] - [ 0.0010111600000000, 0.0000285100000000, 0.0007837700000000 ] - [ 0.0005458700000000, 0.0009981900000000, -0.0016075000000000 ] - [ 0.0010063500000000, 0.0000105600000000, -0.0007965400000000 ] - [ 0.0010554700000000, -0.0003972300000000, -0.0005134500000000 ] - [ 0.0010023800000000, 0.0000068100000000, -0.0007788900000000 ] - [ 0.0037330800000000, -0.0038342500000000, 0.0003979800000000 ] - [ 0.0037904500000000, -0.0038492600000000, 0.0003980400000000 ] - [ 0.0040554300000000, -0.0037175000000000, 0.0000196100000000 ] - [ 0.0036990300000000, -0.0038336000000000, 0.0002139500000000 ] - [ 0.0065676100000000, 0.0009289500000000, -0.0040580700000000 ] - [ 0.0060867700000000, -0.0000025100000000, -0.0048184200000000 ] - [ 0.0061233200000000, -0.0000267900000000, -0.0050741500000000 ] - [ 0.0060770500000000, -0.0000109000000000, -0.0048735400000000 ] - [ 0.0064890600000000, -0.0004200100000000, 0.0048638100000000 ] - [ 0.0060698900000000, 0.0000067000000000, 0.0048474200000000 ] - [ 0.0059690300000000, 0.0001097000000000, 0.0048002000000000 ] - [ 0.0060839800000000, -0.0000144300000000, 0.0048502300000000 ] - [ -0.0060779200000000, -0.0000109300000000, 0.0048269000000000 ] - [ -0.0060309100000000, -0.0000258500000000, 0.0046266900000000 ] - [ -0.0060680200000000, -0.0000024400000000, 0.0048824700000000 ] - [ -0.0055803000000000, 0.0009403900000000, 0.0056526900000000 ] - [ -0.0060708800000000, -0.0000144200000000, -0.0048508900000000 ] - [ -0.0061865000000000, 0.0001109900000000, -0.0048996700000000 ] - [ -0.0060853600000000, 0.0000066700000000, -0.0048538500000000 ] - [ -0.0056663600000000, -0.0004208000000000, -0.0048362000000000 ] - [ 0.0119456900000000, -0.0000335100000000, -0.0078730000000000 ] - [ 0.0120661200000000, 0.0003200400000000, -0.0078160700000000 ] - [ 0.0119294500000000, 0.0000078100000000, -0.0079149100000000 ] - [ 0.0119273500000000, -0.0000463100000000, -0.0079281600000000 ] - [ -0.0119680100000000, -0.0000629400000000, -0.0082889600000000 ] - [ -0.0119431900000000, -0.0000104500000000, -0.0078831000000000 ] - [ -0.0116764600000000, -0.0006516200000000, -0.0074494200000000 ] - [ -0.0119246300000000, -0.0000094900000000, -0.0078881900000000 ] - [ -0.0119379500000000, -0.0000472800000000, 0.0078596900000000 ] - [ -0.0119353100000000, 0.0000078300000000, 0.0078729200000000 ] - [ -0.0117998800000000, 0.0003186700000000, 0.0079711200000000 ] - [ -0.0119195300000000, -0.0000334500000000, 0.0079143200000000 ] - [ 0.0119399300000000, -0.0000092900000000, 0.0078991300000000 ] - [ 0.0121913500000000, -0.0006543400000000, 0.0083369300000000 ] - [ 0.0119212600000000, -0.0000104500000000, 0.0079045000000000 ] - [ 0.0118957300000000, -0.0000641400000000, 0.0074947800000000 ] - [ 0.0081586300000000, 0.0072298300000000, 0.0062573900000000 ] - [ 0.0081553800000000, 0.0073039900000000, 0.0062878800000000 ] - [ 0.0080884500000000, 0.0074313900000000, 0.0063747000000000 ] - [ 0.0080736100000000, 0.0072144700000000, 0.0062848200000000 ] - [ -0.0081445900000000, -0.0074269000000000, 0.0064329900000000 ] - [ -0.0081772400000000, -0.0073084600000000, 0.0064134600000000 ] - [ -0.0081687200000000, -0.0072672500000000, 0.0062306700000000 ] - [ -0.0081757800000000, -0.0072939500000000, 0.0062933300000000 ] - [ -0.0081705200000000, 0.0073054200000000, -0.0060965000000000 ] - [ -0.0081664000000000, 0.0072836800000000, -0.0063090400000000 ] - [ -0.0080855600000000, 0.0073250600000000, -0.0066400800000000 ] - [ -0.0081701600000000, 0.0072684000000000, -0.0063209700000000 ] - [ 0.0081724900000000, -0.0072933000000000, -0.0063176000000000 ] - [ 0.0076833400000000, -0.0071713300000000, -0.0067824400000000 ] - [ 0.0081616600000000, -0.0072896400000000, -0.0063124100000000 ] - [ 0.0055250800000000, -0.0070763800000000, -0.0016645600000000 ] - [ -0.0082593200000000, -0.0073415700000000, -0.0063467900000000 ] - [ -0.0082447400000000, -0.0071273700000000, -0.0062572500000000 ] - [ -0.0081785600000000, -0.0072534200000000, -0.0063441200000000 ] - [ -0.0081757300000000, -0.0073274200000000, -0.0063744600000000 ] - [ 0.0081581100000000, 0.0072629700000000, -0.0063384500000000 ] - [ 0.0081652200000000, 0.0072901300000000, -0.0064011400000000 ] - [ 0.0081570900000000, 0.0072485300000000, -0.0062189800000000 ] - [ 0.0081892900000000, 0.0071312700000000, -0.0061993600000000 ] - [ 0.0081641400000000, -0.0072889000000000, 0.0063108100000000 ] - [ 0.0082486200000000, -0.0072317600000000, 0.0059941600000000 ] - [ 0.0081679700000000, -0.0072734900000000, 0.0063228900000000 ] - [ 0.0081634600000000, -0.0072512000000000, 0.0065353000000000 ] - [ -0.0109369600000000, 0.0075043800000000, 0.0111169100000000 ] - [ -0.0081726000000000, 0.0072676200000000, 0.0063196100000000 ] - [ -0.0086447000000000, 0.0073848500000000, 0.0058544200000000 ] - [ -0.0081612400000000, 0.0072639700000000, 0.0063144700000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0041184700000000, 0.0000238000000000, -0.0015470600000000 ] - [ 0.0041095400000000, 0.0000190000000000, -0.0015578700000000 ] - [ 0.0046265200000000, -0.0002871800000000, -0.0016440900000000 ] - [ 0.0040914700000000, -0.0000270700000000, -0.0015600700000000 ] - [ -0.0032957400000000, -0.0004445600000000, -0.0017541800000000 ] - [ -0.0041198900000000, -0.0000085100000000, -0.0015555300000000 ] - [ -0.0040027600000000, 0.0000827500000000, -0.0014958300000000 ] - [ -0.0041174900000000, -0.0000142200000000, -0.0015733300000000 ] - [ 0.0043423800000000, 0.0006594800000000, 0.0017993000000000 ] - [ 0.0041411600000000, -0.0000107500000000, 0.0015373200000000 ] - [ 0.0041085500000000, 0.0000300300000000, 0.0014133800000000 ] - [ 0.0041724500000000, -0.0001408000000000, 0.0015781600000000 ] - [ -0.0034120500000000, 0.0008363900000000, 0.0006217900000000 ] - [ -0.0040577000000000, -0.0000816700000000, 0.0015586700000000 ] - [ -0.0037990100000000, -0.0001983400000000, 0.0022981900000000 ] - [ -0.0040793600000000, -0.0000187900000000, 0.0015709100000000 ] - [ -0.0000368900000000, -0.0000474900000000, -0.0000145400000000 ] - [ 0.0005328700000000, -0.0004459000000000, 0.0000152100000000 ] - [ 0.0000440100000000, 0.0000896200000000, 0.0000384100000000 ] - [ 0.0000612200000000, -0.0000361500000000, 0.0000745000000000 ] - [ 0.0000540700000000, 0.0000055200000000, 0.0000619500000000 ] - [ 0.0004317200000000, 0.0005227900000000, -0.0002949000000000 ] - [ 0.0001028700000000, -0.0000776100000000, -0.0000302300000000 ] - [ -0.0000274700000000, -0.0000418900000000, 0.0000272500000000 ] - [ 0.0006031800000000, 0.0004669500000000, 0.0005412600000000 ] - [ 0.0000077100000000, -0.0000478500000000, -0.0000030400000000 ] - [ 0.0005197900000000, -0.0000259700000000, -0.0004767000000000 ] - [ 0.0000015800000000, -0.0000157600000000, 0.0000097200000000 ] - [ 0.0022647000000000, -0.0008951200000000, 0.0008371700000000 ] - [ 0.0000058600000000, -0.0000166100000000, -0.0000083000000000 ] - [ 0.0000691000000000, 0.0001306700000000, -0.0002518000000000 ] - [ 0.0000064800000000, -0.0000274500000000, 0.0000052500000000 ] - [ -0.0520807400000000, 0.0164995400000000, 0.0165132600000000 ] - [ -0.0037580500000000, 0.0037670700000000, 0.0003212100000000 ] - [ -0.0038814600000000, 0.0039345900000000, 0.0002477600000000 ] - [ -0.0038020000000000, 0.0037996700000000, 0.0003243900000000 ] - [ -0.0008156600000000, -0.0000353500000000, -0.0006401500000000 ] - [ -0.0010010200000000, -0.0000013100000000, -0.0007720300000000 ] - [ -0.0008297700000000, 0.0001060800000000, -0.0007771300000000 ] - [ -0.0009986100000000, -0.0000529100000000, -0.0008045500000000 ] - [ -0.0035888600000000, -0.0037762900000000, -0.0005215200000000 ] - [ -0.0037309600000000, -0.0038538700000000, -0.0002994900000000 ] - [ -0.0035935600000000, -0.0039684700000000, -0.0002687700000000 ] - [ -0.0037393600000000, -0.0038327400000000, -0.0003294400000000 ] - [ 0.0038575100000000, 0.0038649700000000, -0.0002002500000000 ] - [ 0.0038573700000000, 0.0038713800000000, -0.0004433700000000 ] - [ 0.0038170400000000, 0.0038465500000000, -0.0003677800000000 ] - [ 0.0038171300000000, 0.0038360900000000, -0.0003611300000000 ] - [ -0.0072688700000000, -0.0037922200000000, -0.0026511000000000 ] - [ -0.0039537500000000, -0.0039721700000000, 0.0005427400000000 ] - [ -0.0043653500000000, -0.0038724200000000, 0.0005754700000000 ] - [ -0.0038472500000000, -0.0038938600000000, 0.0003108800000000 ] - [ 0.0033178500000000, 0.0040351100000000, 0.0006109500000000 ] - [ 0.0033979000000000, 0.0039754000000000, 0.0003531600000000 ] - [ 0.0033981000000000, 0.0036701100000000, 0.0003998200000000 ] - [ 0.0033176100000000, 0.0034321600000000, 0.0001903400000000 ] - [ 0.0039964800000000, -0.0037928600000000, -0.0004362000000000 ] - [ 0.0037763700000000, -0.0038500800000000, -0.0003261500000000 ] - [ 0.0038687900000000, -0.0038493200000000, -0.0004388600000000 ] - [ 0.0037932300000000, -0.0038849700000000, -0.0003141700000000 ] - [ -0.0034663100000000, 0.0037183900000000, -0.0003427400000000 ] - [ -0.0037630800000000, 0.0038201900000000, -0.0003341900000000 ] - [ -0.0036338300000000, 0.0039452100000000, -0.0002814100000000 ] - [ -0.0037363100000000, 0.0038232600000000, -0.0003305800000000 ] - [ -0.0047230500000000, -0.0026332500000000, 0.0000173200000000 ] - [ -0.0010423900000000, -0.0000148800000000, 0.0007818500000000 ] - [ -0.0017505900000000, 0.0007703100000000, 0.0031037900000000 ] - [ -0.0010375200000000, -0.0000547900000000, 0.0007505700000000 ] - [ -0.0003342300000000, -0.0020928400000000, 0.0019870100000000 ] - [ 0.0009359700000000, -0.0000290000000000, 0.0007406900000000 ] - [ 0.0005030200000000, 0.0002143000000000, 0.0001326700000000 ] - [ 0.0008567000000000, 0.0000857100000000, 0.0008592700000000 ] - [ 0.0010995000000000, 0.0001844500000000, -0.0007284000000000 ] - [ 0.0010377200000000, -0.0000474900000000, -0.0008108700000000 ] - [ 0.0010778000000000, 0.0000138600000000, -0.0008637100000000 ] - [ 0.0010177700000000, -0.0000387700000000, -0.0007495100000000 ] - [ 0.0014890900000000, -0.0020850000000000, -0.0005262600000000 ] - [ 0.0036885500000000, -0.0038914100000000, 0.0004031400000000 ] - [ 0.0014869000000000, -0.0042769400000000, -0.0010363200000000 ] - [ 0.0036885000000000, -0.0039293200000000, 0.0003986100000000 ] - [ 0.0071267600000000, 0.0001176400000000, -0.0051059400000000 ] - [ 0.0062015900000000, 0.0001952800000000, -0.0048115800000000 ] - [ 0.0063466900000000, -0.0009425900000000, -0.0041047200000000 ] - [ 0.0061721400000000, 0.0001142500000000, -0.0048449100000000 ] - [ 0.0057760400000000, 0.0000144500000000, 0.0047089800000000 ] - [ 0.0060003600000000, -0.0000222100000000, 0.0048753000000000 ] - [ 0.0059986900000000, -0.0000195400000000, 0.0049316500000000 ] - [ 0.0060565900000000, 0.0000193200000000, 0.0048396100000000 ] - [ -0.0063825800000000, 0.0001036600000000, 0.0049341600000000 ] - [ -0.0060848900000000, -0.0000015900000000, 0.0048423000000000 ] - [ -0.0064446000000000, -0.0000644600000000, 0.0049036200000000 ] - [ -0.0060799200000000, 0.0000313100000000, 0.0048462000000000 ] - [ 0.0012443500000000, 0.0041567000000000, 0.0006673200000000 ] - [ -0.0060617400000000, 0.0000753900000000, -0.0049120700000000 ] - [ -0.0056882700000000, -0.0001823600000000, -0.0050071500000000 ] - [ -0.0060489500000000, 0.0000730200000000, -0.0048371700000000 ] - [ 0.0115170700000000, -0.0000369500000000, -0.0078388500000000 ] - [ 0.0119171700000000, 0.0000127100000000, -0.0079058000000000 ] - [ 0.0118643400000000, -0.0000285900000000, -0.0079488400000000 ] - [ 0.0119085800000000, 0.0000175200000000, -0.0078805300000000 ] - [ -0.0121484600000000, -0.0000921100000000, -0.0078949200000000 ] - [ -0.0119697600000000, -0.0000135600000000, -0.0079002600000000 ] - [ -0.0119584100000000, -0.0000501000000000, -0.0078930300000000 ] - [ -0.0120126000000000, 0.0000644800000000, -0.0078985600000000 ] - [ -0.0111397700000000, -0.0001281300000000, 0.0071777000000000 ] - [ -0.0117934100000000, -0.0000319800000000, 0.0078758600000000 ] - [ -0.0116302600000000, 0.0004830900000000, 0.0090682500000000 ] - [ -0.0118070400000000, 0.0000414400000000, 0.0078774100000000 ] - [ 0.0235771200000000, -0.0098606100000000, 0.0170138400000000 ] - [ 0.0120125900000000, 0.0001063000000000, 0.0078932900000000 ] - [ 0.0126518700000000, 0.0004618300000000, 0.0081754000000000 ] - [ 0.0119739100000000, 0.0000226600000000, 0.0078954800000000 ] - [ 0.0079236100000000, 0.0072870200000000, 0.0061943300000000 ] - [ 0.0081594000000000, 0.0072859400000000, 0.0063108400000000 ] - [ 0.0079098400000000, 0.0071784900000000, 0.0063158400000000 ] - [ 0.0081582400000000, 0.0073304000000000, 0.0063253000000000 ] - [ -0.0085177700000000, -0.0073817400000000, 0.0063334100000000 ] - [ -0.0081838700000000, -0.0072564300000000, 0.0063216900000000 ] - [ -0.0083300800000000, -0.0073237800000000, 0.0064228700000000 ] - [ -0.0081782900000000, -0.0072447800000000, 0.0062988500000000 ] - [ -0.0079794400000000, 0.0078296000000000, -0.0064324900000000 ] - [ -0.0075159000000000, 0.0073353400000000, -0.0058595400000000 ] - [ -0.0080089100000000, 0.0074347000000000, -0.0061680000000000 ] - [ -0.0078705600000000, 0.0070976900000000, -0.0065702600000000 ] - [ 0.0092502000000000, -0.0072760600000000, -0.0059979100000000 ] - [ 0.0082877100000000, -0.0073114300000000, -0.0063998400000000 ] - [ 0.0083599900000000, -0.0065065000000000, -0.0071410000000000 ] - [ 0.0082640800000000, -0.0072652900000000, -0.0062826900000000 ] - [ 0.0083808900000000, -0.0191321100000000, -0.0209859400000000 ] - [ -0.0081230000000000, -0.0071884900000000, -0.0062964500000000 ] - [ -0.0076356600000000, -0.0074201000000000, -0.0060471400000000 ] - [ -0.0081409100000000, -0.0072580200000000, -0.0063200600000000 ] - [ 0.0248238500000000, 0.0141084800000000, -0.0210635200000000 ] - [ 0.0081986300000000, 0.0073168900000000, -0.0063268100000000 ] - [ 0.0084901500000000, 0.0066448200000000, -0.0064022100000000 ] - [ 0.0081934500000000, 0.0073662700000000, -0.0063348900000000 ] - [ 0.0078676600000000, -0.0072677400000000, 0.0061993100000000 ] - [ 0.0081284800000000, -0.0072997800000000, 0.0063019100000000 ] - [ 0.0080904900000000, -0.0072984800000000, 0.0063653900000000 ] - [ 0.0080957400000000, -0.0072244600000000, 0.0063318200000000 ] - [ -0.0082131800000000, 0.0072579900000000, 0.0062748600000000 ] - [ -0.0083218200000000, 0.0073359600000000, 0.0064306200000000 ] - [ -0.0082062100000000, 0.0072536200000000, 0.0063441200000000 ] - [ -0.0082736500000000, 0.0073065200000000, 0.0062857400000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0040833700000000, -0.0000237700000000, -0.0015770700000000 ] - [ 0.0040918200000000, -0.0000194300000000, -0.0015660400000000 ] - [ 0.0035734200000000, 0.0002907000000000, -0.0014799100000000 ] - [ 0.0041099500000000, 0.0000275600000000, -0.0015638300000000 ] - [ -0.0049080600000000, 0.0004449200000000, -0.0013686300000000 ] - [ -0.0040820400000000, 0.0000087400000000, -0.0015685400000000 ] - [ -0.0041995000000000, -0.0000825900000000, -0.0016278200000000 ] - [ -0.0040845000000000, 0.0000143400000000, -0.0015507500000000 ] - [ 0.0038577100000000, -0.0006578100000000, 0.0013272500000000 ] - [ 0.0040599600000000, 0.0000105400000000, 0.0015876700000000 ] - [ 0.0040914400000000, -0.0000306600000000, 0.0017108800000000 ] - [ 0.0040280600000000, 0.0001406800000000, 0.0015469200000000 ] - [ -0.0047813500000000, -0.0008313000000000, 0.0024937600000000 ] - [ -0.0041432000000000, 0.0000815600000000, 0.0015660600000000 ] - [ -0.0044013600000000, 0.0001991700000000, 0.0008265600000000 ] - [ -0.0041214000000000, 0.0000186400000000, 0.0015541200000000 ] - [ 0.0000357800000000, 0.0000473700000000, 0.0000145800000000 ] - [ -0.0005330000000000, 0.0004434900000000, -0.0000142300000000 ] - [ -0.0000448600000000, -0.0000896800000000, -0.0000383400000000 ] - [ -0.0000620700000000, 0.0000363200000000, -0.0000737600000000 ] - [ -0.0000534200000000, -0.0000049500000000, -0.0000619800000000 ] - [ -0.0004301900000000, -0.0005235500000000, 0.0002973400000000 ] - [ -0.0001020800000000, 0.0000773600000000, 0.0000304700000000 ] - [ 0.0000278300000000, 0.0000423800000000, -0.0000272500000000 ] - [ -0.0006089800000000, -0.0004687200000000, -0.0005450800000000 ] - [ -0.0000081000000000, 0.0000478500000000, 0.0000031500000000 ] - [ -0.0005201900000000, 0.0000258100000000, 0.0004734900000000 ] - [ -0.0000020700000000, 0.0000157300000000, -0.0000092600000000 ] - [ -0.0022296000000000, 0.0008803700000000, -0.0008250800000000 ] - [ -0.0000056600000000, 0.0000165100000000, 0.0000087300000000 ] - [ -0.0000683300000000, -0.0001312300000000, 0.0002532500000000 ] - [ -0.0000059800000000, 0.0000270900000000, -0.0000050500000000 ] - [ 0.0447305700000000, -0.0087085600000000, -0.0159315500000000 ] - [ -0.0037681300000000, 0.0039142100000000, 0.0003409100000000 ] - [ -0.0036415900000000, 0.0037474800000000, 0.0004164200000000 ] - [ -0.0037230400000000, 0.0038798700000000, 0.0003398400000000 ] - [ -0.0011983800000000, 0.0000340500000000, -0.0009323700000000 ] - [ -0.0010137700000000, 0.0000018000000000, -0.0008020600000000 ] - [ -0.0011839300000000, -0.0001089600000000, -0.0007940100000000 ] - [ -0.0010158100000000, 0.0000534800000000, -0.0007667600000000 ] - [ -0.0039362000000000, -0.0039062000000000, -0.0001419700000000 ] - [ -0.0037954300000000, -0.0038279900000000, -0.0003619000000000 ] - [ -0.0039325100000000, -0.0037159200000000, -0.0003942600000000 ] - [ -0.0037867300000000, -0.0038482000000000, -0.0003333200000000 ] - [ 0.0036686600000000, 0.0038138400000000, -0.0004657100000000 ] - [ 0.0036660700000000, 0.0038078300000000, -0.0002247200000000 ] - [ 0.0037083800000000, 0.0038340400000000, -0.0002969500000000 ] - [ 0.0037084400000000, 0.0038431400000000, -0.0003021800000000 ] - [ -0.0002572700000000, -0.0039027900000000, 0.0033143800000000 ] - [ -0.0035728900000000, -0.0037100800000000, 0.0001248300000000 ] - [ -0.0031582900000000, -0.0038074500000000, 0.0000938100000000 ] - [ -0.0036755400000000, -0.0037875300000000, 0.0003552400000000 ] - [ 0.0042067300000000, 0.0036463000000000, 0.0000544700000000 ] - [ 0.0041285100000000, 0.0037075300000000, 0.0003107700000000 ] - [ 0.0041299300000000, 0.0040095700000000, 0.0002595600000000 ] - [ 0.0042073200000000, 0.0042475700000000, 0.0004723700000000 ] - [ 0.0035304700000000, -0.0038873400000000, -0.0002256500000000 ] - [ 0.0037480700000000, -0.0038283200000000, -0.0003382200000000 ] - [ 0.0036570200000000, -0.0038308000000000, -0.0002208200000000 ] - [ 0.0037327600000000, -0.0037948100000000, -0.0003449200000000 ] - [ -0.0040591200000000, 0.0039599000000000, -0.0003257800000000 ] - [ -0.0037626300000000, 0.0038606700000000, -0.0003309900000000 ] - [ -0.0038914500000000, 0.0037348600000000, -0.0003849400000000 ] - [ -0.0037899000000000, 0.0038582800000000, -0.0003370400000000 ] - [ 0.0027087000000000, 0.0026280900000000, 0.0015486400000000 ] - [ -0.0009731100000000, 0.0000143900000000, 0.0007918000000000 ] - [ -0.0002634000000000, -0.0007708600000000, -0.0015323000000000 ] - [ -0.0009765900000000, 0.0000511300000000, 0.0008228200000000 ] - [ 0.0023476100000000, 0.0020960300000000, -0.0004093400000000 ] - [ 0.0010786600000000, 0.0000282800000000, 0.0008333400000000 ] - [ 0.0015095900000000, -0.0002147200000000, 0.0014387100000000 ] - [ 0.0011575200000000, -0.0000851700000000, 0.0007124900000000 ] - [ 0.0009179900000000, -0.0001840200000000, -0.0008446100000000 ] - [ 0.0009783600000000, 0.0000490800000000, -0.0007612000000000 ] - [ 0.0009379200000000, -0.0000137900000000, -0.0007092700000000 ] - [ 0.0009990900000000, 0.0000401000000000, -0.0008227500000000 ] - [ 0.0060361900000000, -0.0055929000000000, 0.0011904700000000 ] - [ 0.0038373600000000, -0.0037896200000000, 0.0002651600000000 ] - [ 0.0060370600000000, -0.0033992900000000, 0.0017020900000000 ] - [ 0.0038353800000000, -0.0037497300000000, 0.0002676900000000 ] - [ 0.0049946700000000, -0.0001153500000000, -0.0045824900000000 ] - [ 0.0059198000000000, -0.0001950900000000, -0.0048788300000000 ] - [ 0.0057758800000000, 0.0009415300000000, -0.0055869200000000 ] - [ 0.0059485000000000, -0.0001149800000000, -0.0048453000000000 ] - [ 0.0063431700000000, -0.0000141900000000, 0.0049836500000000 ] - [ 0.0061199900000000, 0.0000212000000000, 0.0048178500000000 ] - [ 0.0061219700000000, 0.0000193400000000, 0.0047588500000000 ] - [ 0.0060644900000000, -0.0000198800000000, 0.0048504800000000 ] - [ -0.0057392900000000, -0.0001015900000000, 0.0047576700000000 ] - [ -0.0060360400000000, 0.0000014600000000, 0.0048497700000000 ] - [ -0.0056769000000000, 0.0000665100000000, 0.0047873700000000 ] - [ -0.0060400600000000, -0.0000316600000000, 0.0048440300000000 ] - [ -0.0132758800000000, -0.0039932600000000, -0.0101899600000000 ] - [ -0.0060608800000000, -0.0000750400000000, -0.0047796800000000 ] - [ -0.0064337900000000, 0.0001817400000000, -0.0046856000000000 ] - [ -0.0060735000000000, -0.0000711000000000, -0.0048549200000000 ] - [ 0.0123285100000000, 0.0000378200000000, -0.0079355100000000 ] - [ 0.0119304600000000, -0.0000128700000000, -0.0078697300000000 ] - [ 0.0119833600000000, 0.0000298700000000, -0.0078271500000000 ] - [ 0.0119396200000000, -0.0000178900000000, -0.0078945700000000 ] - [ -0.0117003600000000, 0.0000912100000000, -0.0078793300000000 ] - [ -0.0118780200000000, 0.0000123300000000, -0.0078722200000000 ] - [ -0.0118896400000000, 0.0000493100000000, -0.0078827800000000 ] - [ -0.0118362300000000, -0.0000650600000000, -0.0078793700000000 ] - [ -0.0127067600000000, 0.0001267400000000, 0.0085939000000000 ] - [ -0.0120555300000000, 0.0000318500000000, 0.0078989600000000 ] - [ -0.0122209400000000, -0.0004826900000000, 0.0067110600000000 ] - [ -0.0120409400000000, -0.0000418200000000, 0.0078990800000000 ] - [ 0.0001101500000000, 0.0101535500000000, -0.0014971400000000 ] - [ 0.0118368400000000, -0.0001048500000000, 0.0078833200000000 ] - [ 0.0111982100000000, -0.0004628300000000, 0.0075968600000000 ] - [ 0.0118745900000000, -0.0000212600000000, 0.0078796300000000 ] - [ 0.0083953000000000, 0.0072666300000000, 0.0064305200000000 ] - [ 0.0081609300000000, 0.0072667700000000, 0.0063159300000000 ] - [ 0.0084108600000000, 0.0073767400000000, 0.0063086900000000 ] - [ 0.0081618200000000, 0.0072224200000000, 0.0062989800000000 ] - [ -0.0078013200000000, -0.0071724200000000, 0.0062922900000000 ] - [ -0.0081371200000000, -0.0072996100000000, 0.0063056100000000 ] - [ -0.0079910100000000, -0.0072316600000000, 0.0062036900000000 ] - [ -0.0081428800000000, -0.0073113200000000, 0.0063268400000000 ] - [ -0.0083436500000000, 0.0067257100000000, -0.0061931900000000 ] - [ -0.0088068200000000, 0.0072173300000000, -0.0067648200000000 ] - [ -0.0083124500000000, 0.0071184200000000, -0.0064573800000000 ] - [ -0.0084509300000000, 0.0074560500000000, -0.0060555000000000 ] - [ 0.0070717400000000, -0.0072788800000000, -0.0066295100000000 ] - [ 0.0080343800000000, -0.0072425100000000, -0.0062255000000000 ] - [ 0.0079613400000000, -0.0080478900000000, -0.0054851600000000 ] - [ 0.0080562500000000, -0.0072861100000000, -0.0063406300000000 ] - [ -0.0245010300000000, 0.0042369300000000, 0.0079779700000000 ] - [ -0.0081976900000000, -0.0073655900000000, -0.0063281900000000 ] - [ -0.0086851000000000, -0.0071343200000000, -0.0065779900000000 ] - [ -0.0081800500000000, -0.0072963900000000, -0.0063049700000000 ] - [ -0.0088320600000000, 0.0002498500000000, 0.0089541300000000 ] - [ 0.0081223700000000, 0.0072388200000000, -0.0062989300000000 ] - [ 0.0078306600000000, 0.0079078600000000, -0.0062212300000000 ] - [ 0.0081273000000000, 0.0071887400000000, -0.0062900000000000 ] - [ 0.0084534100000000, -0.0072841900000000, 0.0064263400000000 ] - [ 0.0081921000000000, -0.0072541000000000, 0.0063249000000000 ] - [ 0.0082296800000000, -0.0072540800000000, 0.0062604200000000 ] - [ 0.0082249000000000, -0.0073304000000000, 0.0062931700000000 ] - [ -0.0081076100000000, 0.0072968400000000, 0.0063516200000000 ] - [ -0.0079993200000000, 0.0072175500000000, 0.0061975700000000 ] - [ -0.0081144700000000, 0.0073004500000000, 0.0062815400000000 ] - [ -0.0080470200000000, 0.0072494200000000, 0.0063399700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0039440100000000, -0.0000821200000000, -0.0016505800000000 ] - [ 0.0041720100000000, 0.0000898800000000, -0.0015463400000000 ] - [ 0.0035634900000000, 0.0005695300000000, -0.0014621700000000 ] - [ 0.0042749700000000, 0.0001800000000000, -0.0016098200000000 ] - [ -0.0042944000000000, -0.0005722900000000, -0.0009281400000000 ] - [ -0.0040750500000000, 0.0001311900000000, -0.0015691100000000 ] - [ -0.0041723100000000, -0.0001832700000000, -0.0016752900000000 ] - [ -0.0040694900000000, 0.0001237900000000, -0.0015591000000000 ] - [ 0.0044551900000000, 0.0003106200000000, 0.0014702000000000 ] - [ 0.0040230400000000, 0.0002206400000000, 0.0015484600000000 ] - [ 0.0042234400000000, -0.0000895300000000, 0.0016513400000000 ] - [ 0.0040147700000000, 0.0001349600000000, 0.0015722100000000 ] - [ -0.0035512000000000, -0.0008437400000000, 0.0010337500000000 ] - [ -0.0041469400000000, 0.0002010400000000, 0.0015698200000000 ] - [ -0.0038064600000000, -0.0002702200000000, 0.0022800000000000 ] - [ -0.0041361300000000, 0.0001609700000000, 0.0015660900000000 ] - [ 0.0001374400000000, 0.0002034900000000, 0.0000120500000000 ] - [ -0.0004126000000000, 0.0005634800000000, -0.0001035700000000 ] - [ 0.0000718600000000, 0.0000819000000000, -0.0000047800000000 ] - [ -0.0001593700000000, -0.0000628200000000, 0.0001285500000000 ] - [ -0.0001603300000000, 0.0001832600000000, -0.0000110200000000 ] - [ 0.0004613600000000, 0.0004763400000000, -0.0001255600000000 ] - [ -0.0001323600000000, 0.0001300700000000, 0.0000049400000000 ] - [ 0.0000853200000000, -0.0000293600000000, -0.0000099000000000 ] - [ -0.0000189800000000, -0.0008121000000000, 0.0000769900000000 ] - [ -0.0000153200000000, 0.0001475400000000, -0.0000088900000000 ] - [ 0.0002757200000000, 0.0000259500000000, -0.0004387100000000 ] - [ -0.0000091400000000, 0.0001393000000000, -0.0000048200000000 ] - [ -0.0009050000000000, -0.0007669700000000, -0.0008903500000000 ] - [ 0.0000357500000000, 0.0001501100000000, 0.0000128700000000 ] - [ -0.0001641900000000, -0.0002510400000000, 0.0003270600000000 ] - [ 0.0000413700000000, 0.0001375600000000, 0.0000061800000000 ] - [ 0.0087375400000000, -0.0330814400000000, -0.0052896200000000 ] - [ -0.0038369600000000, 0.0041637300000000, 0.0004019400000000 ] - [ -0.0036685900000000, 0.0034885600000000, 0.0002214000000000 ] - [ -0.0038040500000000, 0.0041422900000000, 0.0003895800000000 ] - [ -0.0008171300000000, -0.0001964300000000, -0.0007025100000000 ] - [ -0.0009985300000000, 0.0001839600000000, -0.0007941000000000 ] - [ -0.0014304700000000, -0.0004889500000000, -0.0007926600000000 ] - [ -0.0009969200000000, 0.0002002000000000, -0.0007744600000000 ] - [ -0.0038277600000000, -0.0038727900000000, -0.0003138500000000 ] - [ -0.0037501100000000, -0.0036916200000000, -0.0003304800000000 ] - [ -0.0036364800000000, -0.0041199100000000, -0.0003288800000000 ] - [ -0.0037713900000000, -0.0037091600000000, -0.0003428900000000 ] - [ 0.0037315600000000, 0.0039340500000000, -0.0004083400000000 ] - [ 0.0037385300000000, 0.0039333300000000, -0.0003099100000000 ] - [ 0.0037671100000000, 0.0039161100000000, -0.0003118400000000 ] - [ 0.0037570700000000, 0.0039160500000000, -0.0003648100000000 ] - [ -0.0038177600000000, 0.0031672500000000, 0.0005245300000000 ] - [ -0.0036313500000000, -0.0034547500000000, 0.0001932000000000 ] - [ -0.0037302100000000, -0.0043531400000000, 0.0001978400000000 ] - [ -0.0037092200000000, -0.0035260300000000, 0.0003373400000000 ] - [ 0.0041713500000000, 0.0042170700000000, 0.0000983800000000 ] - [ 0.0039343300000000, 0.0042973000000000, 0.0006094600000000 ] - [ 0.0036305200000000, 0.0042970100000000, 0.0006139300000000 ] - [ 0.0035680500000000, 0.0042178400000000, 0.0000606700000000 ] - [ 0.0038112400000000, -0.0040821200000000, -0.0004862000000000 ] - [ 0.0037539700000000, -0.0036601600000000, -0.0002911400000000 ] - [ 0.0037541400000000, -0.0038078500000000, -0.0002167000000000 ] - [ 0.0037193200000000, -0.0036912900000000, -0.0003310700000000 ] - [ -0.0038843200000000, 0.0032323800000000, -0.0004236500000000 ] - [ -0.0037831500000000, 0.0040317900000000, -0.0003693800000000 ] - [ -0.0036585300000000, 0.0036783000000000, -0.0002784500000000 ] - [ -0.0037802800000000, 0.0040176900000000, -0.0003496400000000 ] - [ -0.0043381400000000, -0.0015776300000000, 0.0025911000000000 ] - [ -0.0010049500000000, 0.0003109000000000, 0.0007867400000000 ] - [ -0.0001538100000000, -0.0006408800000000, -0.0018316200000000 ] - [ -0.0010089900000000, 0.0003319200000000, 0.0007841100000000 ] - [ 0.0012522200000000, 0.0033321600000000, 0.0005226500000000 ] - [ 0.0008424300000000, 0.0005792600000000, 0.0009333200000000 ] - [ 0.0009372600000000, -0.0003119700000000, 0.0011864600000000 ] - [ 0.0010184800000000, 0.0002557000000000, 0.0007071600000000 ] - [ 0.0009073000000000, -0.0000158500000000, -0.0008191800000000 ] - [ 0.0010421100000000, 0.0001621500000000, -0.0008074300000000 ] - [ 0.0009211300000000, -0.0000539000000000, -0.0008150800000000 ] - [ 0.0010346200000000, 0.0000989000000000, -0.0007294900000000 ] - [ 0.0033247100000000, -0.0031950000000000, -0.0010822900000000 ] - [ 0.0036740500000000, -0.0035305400000000, 0.0003182700000000 ] - [ 0.0055190300000000, -0.0031960200000000, 0.0026017200000000 ] - [ 0.0037121100000000, -0.0035307000000000, 0.0002479500000000 ] - [ 0.0055096500000000, -0.0007863700000000, -0.0053990700000000 ] - [ 0.0061482900000000, -0.0003552100000000, -0.0047565400000000 ] - [ 0.0059913500000000, -0.0000751400000000, -0.0047040200000000 ] - [ 0.0061056400000000, -0.0003341900000000, -0.0049520300000000 ] - [ 0.0063114900000000, 0.0000136900000000, 0.0050318700000000 ] - [ 0.0060177600000000, -0.0001854700000000, 0.0048070100000000 ] - [ 0.0061573400000000, 0.0000176700000000, 0.0048014900000000 ] - [ 0.0060540900000000, -0.0001024600000000, 0.0048456300000000 ] - [ -0.0062839400000000, 0.0003323200000000, 0.0049132000000000 ] - [ -0.0060861900000000, -0.0001678100000000, 0.0048629200000000 ] - [ -0.0053103100000000, 0.0004150900000000, 0.0050821500000000 ] - [ -0.0060990100000000, -0.0001914600000000, 0.0048623600000000 ] - [ 0.0018811500000000, 0.0071242300000000, 0.0015619100000000 ] - [ -0.0060818100000000, -0.0003221400000000, -0.0048346500000000 ] - [ -0.0063274100000000, 0.0004771400000000, -0.0045284700000000 ] - [ -0.0060730100000000, -0.0003143400000000, -0.0048504300000000 ] - [ 0.0117933600000000, 0.0003111300000000, -0.0077901300000000 ] - [ 0.0119540100000000, -0.0001732400000000, -0.0078910200000000 ] - [ 0.0118968300000000, 0.0002338900000000, -0.0079285900000000 ] - [ 0.0119548800000000, -0.0001586700000000, -0.0079010900000000 ] - [ -0.0120448800000000, 0.0000326600000000, -0.0078839300000000 ] - [ -0.0119219800000000, -0.0001531200000000, -0.0079281500000000 ] - [ -0.0119831400000000, -0.0000085000000000, -0.0079542800000000 ] - [ -0.0118611900000000, -0.0001318000000000, -0.0078400200000000 ] - [ -0.0118853200000000, -0.0006749200000000, 0.0085213500000000 ] - [ -0.0119137100000000, -0.0003391300000000, 0.0077809900000000 ] - [ -0.0120952100000000, -0.0002994700000000, 0.0071719900000000 ] - [ -0.0119346200000000, -0.0003115900000000, 0.0080340300000000 ] - [ 0.0005027900000000, 0.0102121800000000, -0.0013085700000000 ] - [ 0.0119151600000000, -0.0003170800000000, 0.0079054900000000 ] - [ 0.0125862700000000, 0.0007546600000000, 0.0080406000000000 ] - [ 0.0119267900000000, -0.0002671900000000, 0.0078704200000000 ] - [ 0.0080403700000000, 0.0075788000000000, 0.0063512500000000 ] - [ 0.0081589700000000, 0.0070703700000000, 0.0062775400000000 ] - [ 0.0088508600000000, 0.0078572100000000, 0.0061913900000000 ] - [ 0.0081510300000000, 0.0070590100000000, 0.0062932000000000 ] - [ -0.0082350400000000, -0.0069764300000000, 0.0061830100000000 ] - [ -0.0081792600000000, -0.0074862100000000, 0.0063581900000000 ] - [ -0.0082036000000000, -0.0071104400000000, 0.0062661800000000 ] - [ -0.0081648600000000, -0.0074549500000000, 0.0063408700000000 ] - [ -0.0081374400000000, 0.0067258200000000, -0.0062625100000000 ] - [ -0.0083689200000000, 0.0061363900000000, -0.0059166600000000 ] - [ -0.0081585400000000, 0.0069170700000000, -0.0062567900000000 ] - [ -0.0081594400000000, 0.0070910400000000, -0.0064805600000000 ] - [ 0.0088425000000000, -0.0077921400000000, -0.0070431600000000 ] - [ 0.0080820800000000, -0.0076374700000000, -0.0063030000000000 ] - [ 0.0080463500000000, -0.0075928200000000, -0.0054679800000000 ] - [ 0.0081402900000000, -0.0076898700000000, -0.0064710500000000 ] - [ -0.0199350700000000, 0.0025813900000000, 0.0044936400000000 ] - [ -0.0081725100000000, -0.0077142900000000, -0.0063774300000000 ] - [ -0.0079699500000000, -0.0067016100000000, -0.0060611400000000 ] - [ -0.0081921300000000, -0.0076229800000000, -0.0063572300000000 ] - [ 0.0118430600000000, 0.0100619900000000, -0.0091173400000000 ] - [ 0.0081762100000000, 0.0069269200000000, -0.0062747000000000 ] - [ 0.0078311100000000, 0.0083418400000000, -0.0062843500000000 ] - [ 0.0081678300000000, 0.0069290500000000, -0.0062623900000000 ] - [ 0.0078251800000000, -0.0071666900000000, 0.0061927800000000 ] - [ 0.0082234200000000, -0.0074463400000000, 0.0063654000000000 ] - [ 0.0082021800000000, -0.0072737800000000, 0.0063629300000000 ] - [ 0.0082528700000000, -0.0074728300000000, 0.0063023500000000 ] - [ -0.0082037800000000, 0.0071723600000000, 0.0063101000000000 ] - [ -0.0080088200000000, 0.0072119600000000, 0.0062868300000000 ] - [ -0.0081843100000000, 0.0072054100000000, 0.0062891000000000 ] - [ -0.0081373600000000, 0.0073009700000000, 0.0063346600000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0042709200000000, 0.0000819300000000, -0.0014808700000000 ] - [ 0.0040414600000000, -0.0000901900000000, -0.0015854300000000 ] - [ 0.0046480100000000, -0.0005675500000000, -0.0016696100000000 ] - [ 0.0039393000000000, -0.0001798400000000, -0.0015220100000000 ] - [ -0.0039193200000000, 0.0005723000000000, -0.0022053900000000 ] - [ -0.0041391100000000, -0.0001316700000000, -0.0015628300000000 ] - [ -0.0040416300000000, 0.0001834600000000, -0.0014561500000000 ] - [ -0.0041448300000000, -0.0001243700000000, -0.0015729500000000 ] - [ 0.0037572300000000, -0.0003103900000000, 0.0016642300000000 ] - [ 0.0041908100000000, -0.0002206400000000, 0.0015844200000000 ] - [ 0.0039902500000000, 0.0000896300000000, 0.0014810800000000 ] - [ 0.0041996100000000, -0.0001354300000000, 0.0015608300000000 ] - [ -0.0046603800000000, 0.0008429800000000, 0.0020978500000000 ] - [ -0.0040667800000000, -0.0002016500000000, 0.0015631800000000 ] - [ -0.0044077800000000, 0.0002716700000000, 0.0008516800000000 ] - [ -0.0040778000000000, -0.0001613900000000, 0.0015668800000000 ] - [ -0.0001382300000000, -0.0002043500000000, -0.0000114100000000 ] - [ 0.0004161500000000, -0.0005664600000000, 0.0001050100000000 ] - [ -0.0000719500000000, -0.0000818800000000, 0.0000053300000000 ] - [ 0.0001590800000000, 0.0000629000000000, -0.0001274100000000 ] - [ 0.0001611100000000, -0.0001841600000000, 0.0000116400000000 ] - [ -0.0004624000000000, -0.0004770500000000, 0.0001283800000000 ] - [ 0.0001325000000000, -0.0001302100000000, -0.0000042900000000 ] - [ -0.0000854400000000, 0.0000289100000000, 0.0000105700000000 ] - [ 0.0000194800000000, 0.0008136200000000, -0.0000759900000000 ] - [ 0.0000154400000000, -0.0001480300000000, 0.0000093800000000 ] - [ -0.0002760600000000, -0.0000271600000000, 0.0004392100000000 ] - [ 0.0000091400000000, -0.0001398700000000, 0.0000054900000000 ] - [ 0.0009071900000000, 0.0007696200000000, 0.0008903600000000 ] - [ -0.0000357900000000, -0.0001505700000000, -0.0000124000000000 ] - [ 0.0001643000000000, 0.0002509000000000, -0.0003257800000000 ] - [ -0.0000415000000000, -0.0001377800000000, -0.0000057200000000 ] - [ -0.0164612600000000, 0.0404716300000000, 0.0062502100000000 ] - [ -0.0036826100000000, 0.0035275800000000, 0.0002678200000000 ] - [ -0.0038502700000000, 0.0042033200000000, 0.0004475400000000 ] - [ -0.0037151000000000, 0.0035495500000000, 0.0002793000000000 ] - [ -0.0011867600000000, 0.0001971800000000, -0.0008681400000000 ] - [ -0.0010046900000000, -0.0001836600000000, -0.0007770500000000 ] - [ -0.0005721600000000, 0.0004887500000000, -0.0007798400000000 ] - [ -0.0010062000000000, -0.0002009700000000, -0.0007971400000000 ] - [ -0.0036917100000000, -0.0038188400000000, -0.0003539700000000 ] - [ -0.0037693700000000, -0.0040001000000000, -0.0003377800000000 ] - [ -0.0038840500000000, -0.0035706500000000, -0.0003400200000000 ] - [ -0.0037482700000000, -0.0039824900000000, -0.0003253500000000 ] - [ 0.0037874900000000, 0.0037571300000000, -0.0002643700000000 ] - [ 0.0037806600000000, 0.0037559800000000, -0.0003619800000000 ] - [ 0.0037522700000000, 0.0037735300000000, -0.0003618900000000 ] - [ 0.0037622900000000, 0.0037751400000000, -0.0003091000000000 ] - [ -0.0036997200000000, -0.0107538800000000, 0.0001465000000000 ] - [ -0.0038874800000000, -0.0042360700000000, 0.0004804300000000 ] - [ -0.0037889300000000, -0.0033339200000000, 0.0004760500000000 ] - [ -0.0038107100000000, -0.0041644100000000, 0.0003369700000000 ] - [ 0.0033467100000000, 0.0034720700000000, 0.0005731800000000 ] - [ 0.0035876900000000, 0.0033925900000000, 0.0000605300000000 ] - [ 0.0038918300000000, 0.0033923100000000, 0.0000527100000000 ] - [ 0.0039506200000000, 0.0034724200000000, 0.0006088800000000 ] - [ 0.0037082400000000, -0.0036105100000000, -0.0001821300000000 ] - [ 0.0037653200000000, -0.0040315800000000, -0.0003762800000000 ] - [ 0.0037655600000000, -0.0038843100000000, -0.0004527500000000 ] - [ 0.0037999200000000, -0.0040006500000000, -0.0003378100000000 ] - [ -0.0036346000000000, 0.0044581300000000, -0.0002483100000000 ] - [ -0.0037368300000000, 0.0036588400000000, -0.0003041500000000 ] - [ -0.0038612600000000, 0.0040121900000000, -0.0003942700000000 ] - [ -0.0037391300000000, 0.0036726100000000, -0.0003230400000000 ] - [ 0.0023358900000000, 0.0015736800000000, -0.0010153800000000 ] - [ -0.0009991800000000, -0.0003120100000000, 0.0007855700000000 ] - [ -0.0018512800000000, 0.0006440200000000, 0.0034081300000000 ] - [ -0.0009951300000000, -0.0003307500000000, 0.0007882800000000 ] - [ 0.0007535600000000, -0.0033552300000000, 0.0010457100000000 ] - [ 0.0011604200000000, -0.0005788700000000, 0.0006391700000000 ] - [ 0.0010662100000000, 0.0003113900000000, 0.0003879500000000 ] - [ 0.0009852000000000, -0.0002582900000000, 0.0008651300000000 ] - [ 0.0010962900000000, 0.0000154600000000, -0.0007512300000000 ] - [ 0.0009620000000000, -0.0001629700000000, -0.0007645400000000 ] - [ 0.0010832000000000, 0.0000528900000000, -0.0007569500000000 ] - [ 0.0009693500000000, -0.0000992800000000, -0.0008409900000000 ] - [ 0.0041929900000000, -0.0044934800000000, 0.0017643400000000 ] - [ 0.0038451700000000, -0.0041606900000000, 0.0003548100000000 ] - [ 0.0020021900000000, -0.0044959300000000, -0.0019337900000000 ] - [ 0.0038078800000000, -0.0041613900000000, 0.0004269600000000 ] - [ 0.0066515200000000, 0.0007884900000000, -0.0043010100000000 ] - [ 0.0060145600000000, 0.0003562300000000, -0.0049461600000000 ] - [ 0.0061721100000000, 0.0000739400000000, -0.0049991400000000 ] - [ 0.0060559300000000, 0.0003353900000000, -0.0047503000000000 ] - [ 0.0058508300000000, -0.0000140600000000, 0.0046726900000000 ] - [ 0.0061449800000000, 0.0001860500000000, 0.0048968300000000 ] - [ 0.0060050900000000, -0.0000172700000000, 0.0049033300000000 ] - [ 0.0061092300000000, 0.0001021600000000, 0.0048592700000000 ] - [ -0.0058779300000000, -0.0003329600000000, 0.0047903500000000 ] - [ -0.0060760000000000, 0.0001676700000000, 0.0048405000000000 ] - [ -0.0068522200000000, -0.0004160600000000, 0.0046220500000000 ] - [ -0.0060630600000000, 0.0001912600000000, 0.0048412000000000 ] - [ -0.0138270100000000, -0.0070017200000000, -0.0110411700000000 ] - [ -0.0060805400000000, 0.0003226200000000, -0.0048685400000000 ] - [ -0.0058339600000000, -0.0004789500000000, -0.0051751400000000 ] - [ -0.0060894200000000, 0.0003139400000000, -0.0048527300000000 ] - [ 0.0120752700000000, -0.0003117900000000, -0.0079966100000000 ] - [ 0.0119144700000000, 0.0001729600000000, -0.0078956900000000 ] - [ 0.0119721500000000, -0.0002344300000000, -0.0078574200000000 ] - [ 0.0119137500000000, 0.0001584100000000, -0.0078854000000000 ] - [ -0.0118237600000000, -0.0000329200000000, -0.0079026300000000 ] - [ -0.0119467500000000, 0.0001533900000000, -0.0078586100000000 ] - [ -0.0118854100000000, 0.0000084500000000, -0.0078326000000000 ] - [ -0.0120082300000000, 0.0001318100000000, -0.0079458300000000 ] - [ -0.0119818900000000, 0.0006762600000000, 0.0072665800000000 ] - [ -0.0119556600000000, 0.0003398000000000, 0.0080067700000000 ] - [ -0.0117766400000000, 0.0002999300000000, 0.0086128800000000 ] - [ -0.0119335600000000, 0.0003127500000000, 0.0077539300000000 ] - [ 0.0230410000000000, -0.0100419900000000, 0.0168135900000000 ] - [ 0.0119536800000000, 0.0003171400000000, 0.0078819100000000 ] - [ 0.0112824400000000, -0.0007570400000000, 0.0077422000000000 ] - [ 0.0119421400000000, 0.0002672000000000, 0.0079175100000000 ] - [ 0.0082961900000000, 0.0069788400000000, 0.0062817900000000 ] - [ 0.0081782000000000, 0.0074869300000000, 0.0063551100000000 ] - [ 0.0074840700000000, 0.0067002500000000, 0.0064422700000000 ] - [ 0.0081859700000000, 0.0074983800000000, 0.0063398900000000 ] - [ -0.0081017600000000, -0.0075805800000000, 0.0064490500000000 ] - [ -0.0081574300000000, -0.0070710700000000, 0.0062745800000000 ] - [ -0.0081336600000000, -0.0074466700000000, 0.0063671400000000 ] - [ -0.0081723400000000, -0.0071023100000000, 0.0062915900000000 ] - [ -0.0082019500000000, 0.0078334300000000, -0.0063675400000000 ] - [ -0.0079705500000000, 0.0084179500000000, -0.0067126800000000 ] - [ -0.0081782900000000, 0.0076397900000000, -0.0063768000000000 ] - [ -0.0081780800000000, 0.0074669200000000, -0.0061504300000000 ] - [ 0.0074962200000000, -0.0067654100000000, -0.0055911700000000 ] - [ 0.0082553800000000, -0.0069186300000000, -0.0063287000000000 ] - [ 0.0082913000000000, -0.0069642600000000, -0.0071684200000000 ] - [ 0.0081971900000000, -0.0068669200000000, -0.0061598800000000 ] - [ 0.0038878900000000, -0.0172404900000000, -0.0174126000000000 ] - [ -0.0081640900000000, -0.0068425000000000, -0.0062542800000000 ] - [ -0.0083672400000000, -0.0078569500000000, -0.0065716700000000 ] - [ -0.0081444400000000, -0.0069336200000000, -0.0062742000000000 ] - [ 0.0045085000000000, 0.0045455900000000, -0.0035364200000000 ] - [ 0.0081609300000000, 0.0076306400000000, -0.0063567600000000 ] - [ 0.0085054300000000, 0.0062143600000000, -0.0063468600000000 ] - [ 0.0081686300000000, 0.0076283500000000, -0.0063694400000000 ] - [ 0.0085134100000000, -0.0073913900000000, 0.0064400300000000 ] - [ 0.0081126400000000, -0.0071114400000000, 0.0062674100000000 ] - [ 0.0081344500000000, -0.0072838400000000, 0.0062699300000000 ] - [ 0.0080837700000000, -0.0070846200000000, 0.0063303400000000 ] - [ -0.0081320800000000, 0.0073845100000000, 0.0063224300000000 ] - [ -0.0083285300000000, 0.0073455100000000, 0.0063462700000000 ] - [ -0.0081524100000000, 0.0073519500000000, 0.0063442800000000 ] - [ -0.0081996500000000, 0.0072558900000000, 0.0062979600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0041338400000000, -0.0000727300000000, -0.0015311100000000 ] - [ 0.0041114700000000, 0.0000662600000000, -0.0015362000000000 ] - [ 0.0035207200000000, 0.0005107900000000, -0.0013276000000000 ] - [ 0.0040931100000000, -0.0000163400000000, -0.0015566600000000 ] - [ -0.0042184400000000, 0.0005661500000000, -0.0024671500000000 ] - [ -0.0040897900000000, 0.0000048200000000, -0.0015836800000000 ] - [ -0.0040541900000000, -0.0000649300000000, -0.0013059000000000 ] - [ -0.0040710800000000, 0.0000178300000000, -0.0015416200000000 ] - [ 0.0038772200000000, -0.0008109100000000, 0.0011285900000000 ] - [ 0.0040435400000000, 0.0001041800000000, 0.0015028900000000 ] - [ 0.0041618600000000, 0.0001127700000000, 0.0017692000000000 ] - [ 0.0041189000000000, -0.0000458600000000, 0.0015928800000000 ] - [ -0.0050017700000000, -0.0008056200000000, 0.0015358000000000 ] - [ -0.0041398700000000, 0.0000876200000000, 0.0015686000000000 ] - [ -0.0038333000000000, -0.0000913100000000, 0.0022975300000000 ] - [ -0.0041032000000000, 0.0000034200000000, 0.0015581100000000 ] - [ 0.0000965700000000, 0.0001149200000000, 0.0000117900000000 ] - [ 0.0004726700000000, -0.0006716300000000, 0.0001969700000000 ] - [ -0.0000415300000000, -0.0000927300000000, -0.0000084900000000 ] - [ -0.0000569800000000, 0.0001111500000000, 0.0001060500000000 ] - [ -0.0000121400000000, -0.0000520800000000, -0.0001236300000000 ] - [ 0.0004083200000000, 0.0005882000000000, -0.0003166600000000 ] - [ -0.0000450700000000, 0.0000569300000000, 0.0000616700000000 ] - [ -0.0000119900000000, -0.0000722100000000, 0.0000609500000000 ] - [ 0.0006697800000000, 0.0003582600000000, 0.0000162300000000 ] - [ 0.0000192700000000, 0.0000135300000000, -0.0000041600000000 ] - [ -0.0004228100000000, -0.0000656500000000, 0.0007960100000000 ] - [ 0.0000008000000000, 0.0000258000000000, 0.0000089500000000 ] - [ 0.0007159800000000, -0.0007827700000000, -0.0008321300000000 ] - [ 0.0000023400000000, 0.0000411900000000, -0.0000185400000000 ] - [ -0.0000553800000000, -0.0000018800000000, 0.0003045800000000 ] - [ 0.0000059100000000, 0.0000175600000000, 0.0000174400000000 ] - [ 0.0125339700000000, -0.0018733100000000, -0.0495404000000000 ] - [ -0.0037759700000000, 0.0039047900000000, 0.0002641500000000 ] - [ -0.0038491000000000, 0.0037243300000000, 0.0011809600000000 ] - [ -0.0037728400000000, 0.0038889500000000, 0.0003957700000000 ] - [ -0.0009962400000000, -0.0000369800000000, -0.0008518300000000 ] - [ -0.0009956800000000, 0.0000003800000000, -0.0008254500000000 ] - [ -0.0007871500000000, -0.0002180100000000, -0.0005480200000000 ] - [ -0.0010255900000000, 0.0000633700000000, -0.0007390600000000 ] - [ -0.0035756900000000, -0.0038184700000000, -0.0006184000000000 ] - [ -0.0037986400000000, -0.0038333500000000, -0.0003965600000000 ] - [ -0.0038285000000000, -0.0038340200000000, -0.0000046900000000 ] - [ -0.0037683100000000, -0.0038455100000000, -0.0002975600000000 ] - [ 0.0036564000000000, 0.0038092600000000, -0.0005082700000000 ] - [ 0.0038974100000000, 0.0039089600000000, -0.0005101500000000 ] - [ 0.0037373300000000, 0.0038659600000000, -0.0002353700000000 ] - [ 0.0037311700000000, 0.0038099600000000, -0.0002346600000000 ] - [ -0.0067460300000000, -0.0040341300000000, -0.0036757200000000 ] - [ -0.0035583800000000, -0.0036958800000000, 0.0000078100000000 ] - [ -0.0035234100000000, -0.0036964500000000, 0.0009914000000000 ] - [ -0.0037868800000000, -0.0038394600000000, 0.0004425500000000 ] - [ 0.0039047800000000, 0.0035635300000000, 0.0003069700000000 ] - [ 0.0036968100000000, 0.0041188100000000, 0.0006256900000000 ] - [ 0.0037459300000000, 0.0041105300000000, 0.0006213900000000 ] - [ 0.0034871600000000, 0.0035992700000000, 0.0003042500000000 ] - [ 0.0036616500000000, -0.0039879700000000, -0.0004298700000000 ] - [ 0.0037704600000000, -0.0037923300000000, -0.0003340800000000 ] - [ 0.0036585800000000, -0.0037182900000000, -0.0001140400000000 ] - [ 0.0037835700000000, -0.0038330300000000, -0.0002699600000000 ] - [ -0.0037568000000000, 0.0039232400000000, -0.0009013600000000 ] - [ -0.0037646200000000, 0.0038701800000000, -0.0003681700000000 ] - [ -0.0038170000000000, 0.0037774300000000, -0.0000837600000000 ] - [ -0.0037689800000000, 0.0038505300000000, -0.0003039700000000 ] - [ -0.0027151600000000, 0.0039469100000000, 0.0048076100000000 ] - [ -0.0009491600000000, -0.0000080600000000, 0.0008245600000000 ] - [ -0.0010390800000000, -0.0006001800000000, 0.0031113700000000 ] - [ -0.0010178600000000, 0.0000678000000000, 0.0008003100000000 ] - [ 0.0021110500000000, 0.0020985600000000, -0.0010450200000000 ] - [ 0.0010213400000000, 0.0000077000000000, 0.0006279500000000 ] - [ 0.0012416800000000, -0.0002420900000000, 0.0013717700000000 ] - [ 0.0009285200000000, 0.0001439700000000, 0.0008578300000000 ] - [ 0.0009567400000000, -0.0002020700000000, -0.0009146800000000 ] - [ 0.0010564900000000, -0.0000105900000000, -0.0008243400000000 ] - [ 0.0009523400000000, 0.0000116400000000, -0.0006283600000000 ] - [ 0.0010077800000000, 0.0000371300000000, -0.0007484700000000 ] - [ 0.0051303200000000, -0.0061041000000000, 0.0026023900000000 ] - [ 0.0037016700000000, -0.0037492600000000, 0.0003892200000000 ] - [ 0.0046246800000000, -0.0024147600000000, 0.0025862500000000 ] - [ 0.0036955800000000, -0.0038166300000000, 0.0003844700000000 ] - [ 0.0053056200000000, -0.0007261800000000, -0.0047738900000000 ] - [ 0.0061351400000000, 0.0000861400000000, -0.0048330200000000 ] - [ 0.0059128300000000, 0.0006486100000000, -0.0054948500000000 ] - [ 0.0060787800000000, -0.0000286800000000, -0.0048834800000000 ] - [ 0.0062564000000000, 0.0000478100000000, 0.0051266900000000 ] - [ 0.0059258000000000, -0.0000695500000000, 0.0048923700000000 ] - [ 0.0060765400000000, -0.0000054100000000, 0.0046799200000000 ] - [ 0.0060261000000000, -0.0000157600000000, 0.0047810500000000 ] - [ -0.0057822200000000, -0.0001093000000000, 0.0045999300000000 ] - [ -0.0060349100000000, 0.0000039700000000, 0.0048289300000000 ] - [ -0.0065242800000000, 0.0000489200000000, 0.0048727400000000 ] - [ -0.0060374400000000, -0.0000379600000000, 0.0048640300000000 ] - [ 0.0015066900000000, 0.0052922500000000, 0.0034681800000000 ] - [ -0.0060515800000000, -0.0000645400000000, -0.0047279700000000 ] - [ -0.0059643900000000, 0.0001653900000000, -0.0057351000000000 ] - [ -0.0060415200000000, -0.0000563500000000, -0.0049112700000000 ] - [ 0.0116766200000000, 0.0000492800000000, -0.0075398800000000 ] - [ 0.0119209200000000, -0.0000134300000000, -0.0078419900000000 ] - [ 0.0119504800000000, 0.0000552600000000, -0.0081657800000000 ] - [ 0.0119222500000000, -0.0000163400000000, -0.0079166400000000 ] - [ -0.0116683300000000, 0.0001697500000000, -0.0078789300000000 ] - [ -0.0119188400000000, -0.0000682300000000, -0.0078692700000000 ] - [ -0.0119677200000000, -0.0000315400000000, -0.0078847200000000 ] - [ -0.0119640500000000, 0.0000524900000000, -0.0079120900000000 ] - [ -0.0124851800000000, 0.0005955900000000, 0.0085417000000000 ] - [ -0.0118984400000000, -0.0002032800000000, 0.0078813700000000 ] - [ -0.0119619800000000, -0.0000989200000000, 0.0073025500000000 ] - [ -0.0118298300000000, -0.0000413200000000, 0.0078705600000000 ] - [ 0.0199256500000000, -0.0062292300000000, 0.0155932800000000 ] - [ 0.0118287800000000, -0.0001147000000000, 0.0079172800000000 ] - [ 0.0118877100000000, -0.0002913700000000, 0.0069489500000000 ] - [ 0.0119007400000000, -0.0000182900000000, 0.0078293400000000 ] - [ 0.0080682000000000, 0.0073603800000000, 0.0062827200000000 ] - [ 0.0081466300000000, 0.0072351300000000, 0.0063008200000000 ] - [ 0.0084126100000000, 0.0073092200000000, 0.0062366300000000 ] - [ 0.0081372100000000, 0.0072473900000000, 0.0062978100000000 ] - [ -0.0079338900000000, -0.0072517600000000, 0.0067190700000000 ] - [ -0.0081684800000000, -0.0073227700000000, 0.0063466000000000 ] - [ -0.0080688700000000, -0.0072308700000000, 0.0060332400000000 ] - [ -0.0081473700000000, -0.0072945200000000, 0.0062845500000000 ] - [ -0.0082056600000000, 0.0065951000000000, -0.0061016100000000 ] - [ -0.0076075500000000, 0.0074256600000000, -0.0057091400000000 ] - [ -0.0082435000000000, 0.0072529700000000, -0.0064345800000000 ] - [ -0.0080672500000000, 0.0070883300000000, -0.0066060700000000 ] - [ 0.0088196500000000, -0.0081229100000000, -0.0058964500000000 ] - [ 0.0081140100000000, -0.0071370400000000, -0.0061948200000000 ] - [ 0.0082694200000000, -0.0070206400000000, -0.0069370100000000 ] - [ 0.0081264700000000, -0.0073789800000000, -0.0064495600000000 ] - [ -0.0224901400000000, 0.0036363400000000, 0.0086963300000000 ] - [ -0.0081090300000000, -0.0072982300000000, -0.0062820400000000 ] - [ -0.0083868900000000, -0.0069670800000000, -0.0070120000000000 ] - [ -0.0081464600000000, -0.0073625800000000, -0.0063400800000000 ] - [ -0.0079594300000000, 0.0005207200000000, 0.0086252500000000 ] - [ 0.0081552600000000, 0.0071977400000000, -0.0062930700000000 ] - [ 0.0078855300000000, 0.0072007200000000, -0.0072854500000000 ] - [ 0.0081540900000000, 0.0072401100000000, -0.0063341100000000 ] - [ 0.0079514800000000, -0.0073569600000000, 0.0062130200000000 ] - [ 0.0081706100000000, -0.0072237500000000, 0.0063173100000000 ] - [ 0.0080942400000000, -0.0071418100000000, 0.0063075000000000 ] - [ 0.0082159200000000, -0.0073733600000000, 0.0062802500000000 ] - [ -0.0081204200000000, 0.0073094000000000, 0.0063970600000000 ] - [ -0.0082616400000000, 0.0073282000000000, 0.0065550900000000 ] - [ -0.0081179400000000, 0.0072869700000000, 0.0062437800000000 ] - [ -0.0081642900000000, 0.0072208000000000, 0.0061758900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0040660900000000, 0.0000729500000000, -0.0015942700000000 ] - [ 0.0040876700000000, -0.0000665500000000, -0.0015890100000000 ] - [ 0.0046771800000000, -0.0005085800000000, -0.0017994600000000 ] - [ 0.0041056800000000, 0.0000170900000000, -0.0015685100000000 ] - [ -0.0039811800000000, -0.0005670900000000, -0.0006570100000000 ] - [ -0.0041094100000000, -0.0000046000000000, -0.0015415700000000 ] - [ -0.0041452700000000, 0.0000656400000000, -0.0018192200000000 ] - [ -0.0041283700000000, -0.0000169000000000, -0.0015834600000000 ] - [ 0.0043205700000000, 0.0008126100000000, 0.0019980300000000 ] - [ 0.0041552400000000, -0.0001039300000000, 0.0016235500000000 ] - [ 0.0040355600000000, -0.0001146800000000, 0.0013556600000000 ] - [ 0.0040795900000000, 0.0000453000000000, 0.0015332700000000 ] - [ -0.0031898100000000, 0.0008085500000000, 0.0015897200000000 ] - [ -0.0040585400000000, -0.0000879300000000, 0.0015576000000000 ] - [ -0.0043653500000000, 0.0000932100000000, 0.0008274500000000 ] - [ -0.0040948300000000, -0.0000035800000000, 0.0015682400000000 ] - [ -0.0000975100000000, -0.0001148900000000, -0.0000119300000000 ] - [ -0.0004723500000000, 0.0006715800000000, -0.0001976700000000 ] - [ 0.0000405800000000, 0.0000931300000000, 0.0000089600000000 ] - [ 0.0000564500000000, -0.0001111200000000, -0.0001054500000000 ] - [ 0.0000130200000000, 0.0000522200000000, 0.0001233000000000 ] - [ -0.0004073400000000, -0.0005883100000000, 0.0003188500000000 ] - [ 0.0000457500000000, -0.0000567900000000, -0.0000618200000000 ] - [ 0.0000124700000000, 0.0000730200000000, -0.0000613500000000 ] - [ -0.0006730400000000, -0.0003597400000000, -0.0000151400000000 ] - [ -0.0000195500000000, -0.0000135600000000, 0.0000046100000000 ] - [ 0.0004247900000000, 0.0000654000000000, -0.0007980300000000 ] - [ -0.0000010800000000, -0.0000254500000000, -0.0000086500000000 ] - [ -0.0007124800000000, 0.0007819500000000, 0.0008289800000000 ] - [ -0.0000020600000000, -0.0000412700000000, 0.0000195500000000 ] - [ 0.0000560200000000, 0.0000013300000000, -0.0003030900000000 ] - [ -0.0000052500000000, -0.0000178200000000, -0.0000169900000000 ] - [ -0.0198987600000000, 0.0097016100000000, 0.0498763000000000 ] - [ -0.0037467700000000, 0.0037768300000000, 0.0003976900000000 ] - [ -0.0036727600000000, 0.0039579600000000, -0.0005179300000000 ] - [ -0.0037498300000000, 0.0037895100000000, 0.0002677700000000 ] - [ -0.0010144600000000, 0.0000353100000000, -0.0007238600000000 ] - [ -0.0010160300000000, 0.0000004400000000, -0.0007512800000000 ] - [ -0.0012245700000000, 0.0002160200000000, -0.0010248700000000 ] - [ -0.0009859100000000, -0.0000616200000000, -0.0008344200000000 ] - [ -0.0039472900000000, -0.0038647600000000, -0.0000446300000000 ] - [ -0.0037255400000000, -0.0038481600000000, -0.0002647200000000 ] - [ -0.0036947300000000, -0.0038501700000000, -0.0006581200000000 ] - [ -0.0037555500000000, -0.0038356700000000, -0.0003651500000000 ] - [ 0.0038673600000000, 0.0038709600000000, -0.0001576800000000 ] - [ 0.0036239400000000, 0.0037722900000000, -0.0001575700000000 ] - [ 0.0037847700000000, 0.0038154300000000, -0.0004288200000000 ] - [ 0.0037915400000000, 0.0038688600000000, -0.0004287600000000 ] - [ -0.0007716700000000, -0.0036620900000000, 0.0043458500000000 ] - [ -0.0039661000000000, -0.0039878300000000, 0.0006605600000000 ] - [ -0.0039992800000000, -0.0039821300000000, -0.0003246000000000 ] - [ -0.0037344100000000, -0.0038433600000000, 0.0002236300000000 ] - [ 0.0036158700000000, 0.0041174500000000, 0.0003587200000000 ] - [ 0.0038273600000000, 0.0035635900000000, 0.0000390600000000 ] - [ 0.0037787700000000, 0.0035704000000000, 0.0000375000000000 ] - [ 0.0040359000000000, 0.0040821000000000, 0.0003572700000000 ] - [ 0.0038624600000000, -0.0036930800000000, -0.0002319100000000 ] - [ 0.0037521100000000, -0.0038877700000000, -0.0003301300000000 ] - [ 0.0038649600000000, -0.0039618300000000, -0.0005465000000000 ] - [ 0.0037402300000000, -0.0038473200000000, -0.0003898800000000 ] - [ -0.0037657700000000, 0.0037564700000000, 0.0002333200000000 ] - [ -0.0037581100000000, 0.0038113400000000, -0.0002960300000000 ] - [ -0.0037053600000000, 0.0039018600000000, -0.0005825100000000 ] - [ -0.0037546200000000, 0.0038310900000000, -0.0003629800000000 ] - [ 0.0006880300000000, -0.0039177400000000, -0.0031982400000000 ] - [ -0.0010623900000000, 0.0000079400000000, 0.0007518600000000 ] - [ -0.0009812600000000, 0.0006094100000000, -0.0015464000000000 ] - [ -0.0009937700000000, -0.0000723900000000, 0.0007747200000000 ] - [ -0.0001020800000000, -0.0020970200000000, 0.0026254100000000 ] - [ 0.0009903300000000, -0.0000075800000000, 0.0009483700000000 ] - [ 0.0007676300000000, 0.0002414600000000, 0.0002030700000000 ] - [ 0.0010824800000000, -0.0001441200000000, 0.0007164200000000 ] - [ 0.0010568400000000, 0.0002022200000000, -0.0006605100000000 ] - [ 0.0009559500000000, 0.0000121100000000, -0.0007486500000000 ] - [ 0.0010601000000000, -0.0000100200000000, -0.0009472900000000 ] - [ 0.0010063800000000, -0.0000358500000000, -0.0008265700000000 ] - [ 0.0023832200000000, -0.0015780900000000, -0.0019220100000000 ] - [ 0.0038218400000000, -0.0039325500000000, 0.0002808100000000 ] - [ 0.0028996500000000, -0.0052724800000000, -0.0019347300000000 ] - [ 0.0038268400000000, -0.0038628000000000, 0.0002806100000000 ] - [ 0.0068130100000000, 0.0007260700000000, -0.0049157000000000 ] - [ 0.0059802900000000, -0.0000873000000000, -0.0048575200000000 ] - [ 0.0062045200000000, -0.0006532100000000, -0.0041939200000000 ] - [ 0.0060362800000000, 0.0000281000000000, -0.0048079900000000 ] - [ 0.0058572900000000, -0.0000476400000000, 0.0045647400000000 ] - [ 0.0061896500000000, 0.0000681900000000, 0.0048009100000000 ] - [ 0.0060388000000000, 0.0000038400000000, 0.0050103400000000 ] - [ 0.0060895700000000, 0.0000157400000000, 0.0049099500000000 ] - [ -0.0063337300000000, 0.0001121100000000, 0.0050922000000000 ] - [ -0.0060804500000000, -0.0000042300000000, 0.0048635000000000 ] - [ -0.0055883600000000, -0.0000477300000000, 0.0048198300000000 ] - [ -0.0060764300000000, 0.0000376400000000, 0.0048256400000000 ] - [ -0.0134001700000000, -0.0050728900000000, -0.0130272200000000 ] - [ -0.0060665600000000, 0.0000651400000000, -0.0049645000000000 ] - [ -0.0061516000000000, -0.0001670400000000, -0.0039529300000000 ] - [ -0.0060748900000000, 0.0000599000000000, -0.0047807300000000 ] - [ 0.0121617500000000, -0.0000475600000000, -0.0082307800000000 ] - [ 0.0119187000000000, 0.0000131600000000, -0.0079301600000000 ] - [ 0.0118891800000000, -0.0000533800000000, -0.0076075300000000 ] - [ 0.0119187100000000, 0.0000162700000000, -0.0078549900000000 ] - [ -0.0121719500000000, -0.0001709600000000, -0.0078921400000000 ] - [ -0.0119214300000000, 0.0000670800000000, -0.0079004300000000 ] - [ -0.0118710000000000, 0.0000300700000000, -0.0078867900000000 ] - [ -0.0118768600000000, -0.0000525700000000, -0.0078630700000000 ] - [ -0.0113528200000000, -0.0005966500000000, 0.0072256900000000 ] - [ -0.0119415200000000, 0.0002034000000000, 0.0078894000000000 ] - [ -0.0118820400000000, 0.0000960400000000, 0.0084680600000000 ] - [ -0.0120113600000000, 0.0000405200000000, 0.0079050500000000 ] - [ 0.0037187900000000, 0.0064217300000000, 0.0001050800000000 ] - [ 0.0120128700000000, 0.0001170500000000, 0.0078568800000000 ] - [ 0.0119549900000000, 0.0002909800000000, 0.0088249700000000 ] - [ 0.0119402200000000, 0.0000205100000000, 0.0079423300000000 ] - [ 0.0082418000000000, 0.0071915600000000, 0.0063437700000000 ] - [ 0.0081647300000000, 0.0073154100000000, 0.0063267600000000 ] - [ 0.0078973700000000, 0.0072440200000000, 0.0063904700000000 ] - [ 0.0081740800000000, 0.0073024800000000, 0.0063259900000000 ] - [ -0.0083755800000000, -0.0073000500000000, 0.0059082400000000 ] - [ -0.0081436400000000, -0.0072304800000000, 0.0062802200000000 ] - [ -0.0082430000000000, -0.0073210800000000, 0.0065932300000000 ] - [ -0.0081661400000000, -0.0072586000000000, 0.0063424200000000 ] - [ -0.0081083700000000, 0.0079594000000000, -0.0065240900000000 ] - [ -0.0087054700000000, 0.0071253300000000, -0.0069170300000000 ] - [ -0.0080688600000000, 0.0072976900000000, -0.0061914300000000 ] - [ -0.0082449900000000, 0.0074634900000000, -0.0060186700000000 ] - [ 0.0074908200000000, -0.0064297600000000, -0.0067314400000000 ] - [ 0.0082001900000000, -0.0074138600000000, -0.0064313800000000 ] - [ 0.0080430800000000, -0.0075259900000000, -0.0056919100000000 ] - [ 0.0081859300000000, -0.0071694900000000, -0.0061739000000000 ] - [ 0.0065730800000000, -0.0185371900000000, -0.0215322100000000 ] - [ -0.0082036900000000, -0.0072529700000000, -0.0063427500000000 ] - [ -0.0079239800000000, -0.0075839300000000, -0.0056143700000000 ] - [ -0.0081650200000000, -0.0071886200000000, -0.0062856700000000 ] - [ 0.0237059700000000, 0.0138014800000000, -0.0208551100000000 ] - [ 0.0081570200000000, 0.0073553800000000, -0.0063335700000000 ] - [ 0.0084285900000000, 0.0073500000000000, -0.0053342500000000 ] - [ 0.0081586300000000, 0.0073130600000000, -0.0062905800000000 ] - [ 0.0083606100000000, -0.0071925700000000, 0.0064134100000000 ] - [ 0.0081418000000000, -0.0073280000000000, 0.0063104500000000 ] - [ 0.0082177100000000, -0.0074078500000000, 0.0063177600000000 ] - [ 0.0080963700000000, -0.0071794000000000, 0.0063448100000000 ] - [ -0.0081910100000000, 0.0072428100000000, 0.0062294100000000 ] - [ -0.0080495900000000, 0.0072225700000000, 0.0060724000000000 ] - [ -0.0081941000000000, 0.0072633500000000, 0.0063826100000000 ] - [ -0.0081486000000000, 0.0073320000000000, 0.0064509200000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0044687700000000, 0.0003134000000000, -0.0016076700000000 ] - [ 0.0044687700000000, -0.0003134000000000, -0.0016076700000000 ] - [ 0.0041570200000000, 0.0000026900000000, -0.0015439600000000 ] - [ 0.0041570200000000, -0.0000026900000000, -0.0015439600000000 ] - [ -0.0030499100000000, 0.0000000000000000, -0.0027875900000000 ] - [ -0.0041193200000000, 0.0000000000000000, -0.0015662800000000 ] - [ -0.0038561900000000, 0.0000000000000000, -0.0004734100000000 ] - [ -0.0041148900000000, 0.0000000000000000, -0.0015722300000000 ] - [ 0.0040640700000000, -0.0000481300000000, 0.0016045000000000 ] - [ 0.0040640700000000, 0.0000481300000000, 0.0016045000000000 ] - [ 0.0041674400000000, -0.0000815700000000, 0.0015819900000000 ] - [ 0.0041674400000000, 0.0000815700000000, 0.0015819900000000 ] - [ -0.0041072200000000, 0.0000000000000000, 0.0014967300000000 ] - [ -0.0040928300000000, 0.0000000000000000, 0.0015727400000000 ] - [ -0.0027248300000000, 0.0000000000000000, 0.0005519700000000 ] - [ -0.0040860200000000, 0.0000000000000000, 0.0015603700000000 ] - [ 0.0000006300000000, -0.0000229700000000, 0.0000078100000000 ] - [ -0.0000466900000000, -0.0000437200000000, 0.0000169300000000 ] - [ -0.0000432200000000, 0.0000338300000000, -0.0000305000000000 ] - [ 0.0005503600000000, 0.0010369800000000, -0.0000409400000000 ] - [ 0.0000470500000000, 0.0000221700000000, -0.0000024100000000 ] - [ 0.0004727500000000, -0.0002940800000000, 0.0004562700000000 ] - [ 0.0000251300000000, 0.0000000800000000, 0.0000014400000000 ] - [ 0.0000793300000000, 0.0001200500000000, -0.0000529900000000 ] - [ -0.0000466900000000, 0.0000437200000000, 0.0000169300000000 ] - [ 0.0000006300000000, 0.0000229700000000, 0.0000078100000000 ] - [ 0.0005503600000000, -0.0010369800000000, -0.0000409400000000 ] - [ -0.0000432200000000, -0.0000338300000000, -0.0000305000000000 ] - [ 0.0004727500000000, 0.0002940800000000, 0.0004562700000000 ] - [ 0.0000470500000000, -0.0000221700000000, -0.0000024100000000 ] - [ 0.0000793300000000, -0.0001200500000000, -0.0000529900000000 ] - [ 0.0000251300000000, -0.0000000800000000, 0.0000014400000000 ] - [ -0.0035693600000000, 0.0040329800000000, 0.0003499600000000 ] - [ -0.0037532800000000, 0.0038510100000000, 0.0003531400000000 ] - [ -0.0035824000000000, 0.0034205000000000, 0.0005602200000000 ] - [ -0.0037506500000000, 0.0038528000000000, 0.0003220900000000 ] - [ -0.0374393900000000, 0.0000000000000000, -0.0207884800000000 ] - [ -0.0010431700000000, 0.0000000000000000, -0.0007462300000000 ] - [ -0.0008656300000000, 0.0000000000000000, -0.0004734100000000 ] - [ -0.0010197300000000, 0.0000000000000000, -0.0007760300000000 ] - [ -0.0045033200000000, -0.0046943300000000, -0.0003132300000000 ] - [ -0.0037894400000000, -0.0038414600000000, -0.0003300400000000 ] - [ -0.0074806100000000, -0.0005158000000000, 0.0013562500000000 ] - [ -0.0037952800000000, -0.0038453600000000, -0.0003970400000000 ] - [ 0.0036885100000000, 0.0040062200000000, -0.0003273100000000 ] - [ 0.0024169800000000, 0.0035953300000000, 0.0007640900000000 ] - [ 0.0036085800000000, 0.0038314500000000, -0.0004190600000000 ] - [ 0.0032553300000000, 0.0039123000000000, -0.0001048300000000 ] - [ -0.0035693600000000, -0.0040329800000000, 0.0003499600000000 ] - [ -0.0037532800000000, -0.0038510100000000, 0.0003531400000000 ] - [ -0.0035824000000000, -0.0034205000000000, 0.0005602200000000 ] - [ -0.0037506500000000, -0.0038528000000000, 0.0003220900000000 ] - [ 0.0037899600000000, 0.0038076900000000, 0.0002939200000000 ] - [ 0.0038511800000000, 0.0039417800000000, 0.0003948500000000 ] - [ 0.0037701400000000, 0.0038158500000000, 0.0003406800000000 ] - [ 0.0038299900000000, 0.0039284600000000, 0.0003945600000000 ] - [ 0.0024169800000000, -0.0035953300000000, 0.0007640900000000 ] - [ 0.0036885100000000, -0.0040062200000000, -0.0003273100000000 ] - [ 0.0032553300000000, -0.0039123000000000, -0.0001048300000000 ] - [ 0.0036085800000000, -0.0038314500000000, -0.0004190600000000 ] - [ -0.0045033200000000, 0.0046943300000000, -0.0003132300000000 ] - [ -0.0037894400000000, 0.0038414600000000, -0.0003300400000000 ] - [ -0.0074806100000000, 0.0005158000000000, 0.0013562500000000 ] - [ -0.0037952800000000, 0.0038453600000000, -0.0003970400000000 ] - [ -0.0007235500000000, 0.0000000000000000, 0.0003431400000000 ] - [ -0.0009975200000000, 0.0000000000000000, 0.0007816800000000 ] - [ -0.0010914600000000, 0.0000000000000000, 0.0008624700000000 ] - [ -0.0009901700000000, 0.0000000000000000, 0.0007919400000000 ] - [ 0.0010121900000000, -0.0000404300000000, 0.0008095100000000 ] - [ 0.0010121900000000, 0.0000404300000000, 0.0008095100000000 ] - [ 0.0010161300000000, -0.0000125300000000, 0.0007833700000000 ] - [ 0.0010161300000000, 0.0000125300000000, 0.0007833700000000 ] - [ 0.0007165800000000, -0.0001651100000000, -0.0006976000000000 ] - [ 0.0007165800000000, 0.0001651100000000, -0.0006976000000000 ] - [ 0.0007171200000000, -0.0002297300000000, -0.0011739700000000 ] - [ 0.0007171200000000, 0.0002297300000000, -0.0011739700000000 ] - [ 0.0038511800000000, -0.0039417800000000, 0.0003948500000000 ] - [ 0.0037899600000000, -0.0038076900000000, 0.0002939200000000 ] - [ 0.0038299900000000, -0.0039284600000000, 0.0003945600000000 ] - [ 0.0037701400000000, -0.0038158500000000, 0.0003406800000000 ] - [ 0.0060889600000000, 0.0000486700000000, -0.0048857900000000 ] - [ 0.0060889600000000, -0.0000486700000000, -0.0048857900000000 ] - [ 0.0060135100000000, 0.0001129500000000, -0.0048208100000000 ] - [ 0.0060135100000000, -0.0001129500000000, -0.0048208100000000 ] - [ 0.0062262600000000, -0.0002028300000000, 0.0045574800000000 ] - [ 0.0062262600000000, 0.0002028300000000, 0.0045574800000000 ] - [ 0.0063796100000000, -0.0000304300000000, 0.0050240400000000 ] - [ 0.0063796100000000, 0.0000304300000000, 0.0050240400000000 ] - [ 0.0191294800000000, 0.0000000000000000, 0.0136907200000000 ] - [ -0.0060726000000000, 0.0000000000000000, 0.0048883600000000 ] - [ -0.0056120400000000, 0.0000000000000000, 0.0043567000000000 ] - [ -0.0060718300000000, 0.0000000000000000, 0.0048446200000000 ] - [ -0.0067068200000000, 0.0000000000000000, -0.0050887800000000 ] - [ -0.0061041400000000, 0.0000000000000000, -0.0048659500000000 ] - [ -0.0062075300000000, 0.0000000000000000, -0.0050791200000000 ] - [ -0.0061040000000000, 0.0000000000000000, -0.0048517200000000 ] - [ 0.0191075800000000, 0.0000000000000000, 0.0065350800000000 ] - [ 0.0119591500000000, 0.0000000000000000, -0.0079074400000000 ] - [ 0.0128385400000000, 0.0000000000000000, -0.0081350400000000 ] - [ 0.0119578000000000, 0.0000000000000000, -0.0078803400000000 ] - [ -0.0113094600000000, -0.0003338400000000, -0.0077697700000000 ] - [ -0.0113094600000000, 0.0003338400000000, -0.0077697700000000 ] - [ -0.0118302000000000, 0.0001826800000000, -0.0080641000000000 ] - [ -0.0118302000000000, -0.0001826800000000, -0.0080641000000000 ] - [ -0.0120572900000000, 0.0000430700000000, 0.0078832000000000 ] - [ -0.0120572900000000, -0.0000430700000000, 0.0078832000000000 ] - [ -0.0119711600000000, 0.0000322500000000, 0.0078907300000000 ] - [ -0.0119711600000000, -0.0000322500000000, 0.0078907300000000 ] - [ 0.0118494300000000, 0.0000000000000000, 0.0078820300000000 ] - [ 0.0119339500000000, 0.0000000000000000, 0.0078878100000000 ] - [ 0.0110377600000000, 0.0000000000000000, 0.0076440800000000 ] - [ 0.0119421100000000, 0.0000000000000000, 0.0079045900000000 ] - [ 0.0123203700000000, 0.0119878300000000, 0.0036987700000000 ] - [ 0.0082125700000000, 0.0073487200000000, 0.0063238600000000 ] - [ 0.0081710100000000, 0.0070109900000000, 0.0059234100000000 ] - [ 0.0081990700000000, 0.0072988800000000, 0.0063291000000000 ] - [ -0.0077208000000000, -0.0069272300000000, 0.0062854300000000 ] - [ -0.0081147900000000, -0.0073160500000000, 0.0062753000000000 ] - [ -0.0074978800000000, -0.0063277700000000, 0.0058116800000000 ] - [ -0.0081259600000000, -0.0073586400000000, 0.0063768300000000 ] - [ -0.0081999900000000, 0.0072996300000000, -0.0063296000000000 ] - [ -0.0082469200000000, 0.0072373800000000, -0.0063530800000000 ] - [ -0.0082347700000000, 0.0073116000000000, -0.0063026800000000 ] - [ -0.0083298100000000, 0.0071301200000000, -0.0062915000000000 ] - [ 0.0078526700000000, -0.0073176200000000, -0.0061577100000000 ] - [ 0.0081846700000000, -0.0072723500000000, -0.0063184300000000 ] - [ 0.0081532600000000, -0.0073914800000000, -0.0064258600000000 ] - [ 0.0081685500000000, -0.0072576600000000, -0.0063120300000000 ] - [ -0.0082469200000000, -0.0072373800000000, -0.0063530800000000 ] - [ -0.0081999900000000, -0.0072996300000000, -0.0063296000000000 ] - [ -0.0083298100000000, -0.0071301200000000, -0.0062915000000000 ] - [ -0.0082347700000000, -0.0073116000000000, -0.0063026800000000 ] - [ 0.0078526700000000, 0.0073176200000000, -0.0061577100000000 ] - [ 0.0081846700000000, 0.0072723500000000, -0.0063184300000000 ] - [ 0.0081532600000000, 0.0073914800000000, -0.0064258600000000 ] - [ 0.0081685500000000, 0.0072576600000000, -0.0063120300000000 ] - [ 0.0123203700000000, -0.0119878300000000, 0.0036987700000000 ] - [ 0.0082125700000000, -0.0073487200000000, 0.0063238600000000 ] - [ 0.0081710100000000, -0.0070109900000000, 0.0059234100000000 ] - [ 0.0081990700000000, -0.0072988800000000, 0.0063291000000000 ] - [ -0.0081147900000000, 0.0073160500000000, 0.0062753000000000 ] - [ -0.0077208000000000, 0.0069272300000000, 0.0062854300000000 ] - [ -0.0081259600000000, 0.0073586400000000, 0.0063768300000000 ] - [ -0.0074978800000000, 0.0063277700000000, 0.0058116800000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0037462600000000, -0.0003109500000000, -0.0015267700000000 ] - [ 0.0037462600000000, 0.0003109500000000, -0.0015267700000000 ] - [ 0.0040584700000000, -0.0000028700000000, -0.0015909900000000 ] - [ 0.0040584700000000, 0.0000028700000000, -0.0015909900000000 ] - [ -0.0051536000000000, 0.0000000000000000, -0.0003532900000000 ] - [ -0.0040972800000000, 0.0000000000000000, -0.0015689100000000 ] - [ -0.0043590200000000, 0.0000000000000000, -0.0026665800000000 ] - [ -0.0041012100000000, 0.0000000000000000, -0.0015629400000000 ] - [ 0.0041529900000000, 0.0000478500000000, 0.0015308700000000 ] - [ 0.0041529900000000, -0.0000478500000000, 0.0015308700000000 ] - [ 0.0040496900000000, 0.0000811200000000, 0.0015533400000000 ] - [ 0.0040496900000000, -0.0000811200000000, 0.0015533400000000 ] - [ -0.0041099000000000, 0.0000000000000000, 0.0016382500000000 ] - [ -0.0041243500000000, 0.0000000000000000, 0.0015622500000000 ] - [ -0.0055093700000000, 0.0000000000000000, 0.0025991600000000 ] - [ -0.0041310500000000, 0.0000000000000000, 0.0015753200000000 ] - [ -0.0000005200000000, 0.0000229500000000, -0.0000080600000000 ] - [ 0.0000477900000000, 0.0000445700000000, -0.0000169300000000 ] - [ 0.0000436700000000, -0.0000343300000000, 0.0000309400000000 ] - [ -0.0005493300000000, -0.0010412400000000, 0.0000420300000000 ] - [ -0.0000477400000000, -0.0000216600000000, 0.0000026500000000 ] - [ -0.0004753500000000, 0.0002995000000000, -0.0004575800000000 ] - [ -0.0000259000000000, 0.0000002800000000, -0.0000014300000000 ] - [ -0.0000800300000000, -0.0001198200000000, 0.0000520000000000 ] - [ 0.0000477900000000, -0.0000445700000000, -0.0000169300000000 ] - [ -0.0000005200000000, -0.0000229500000000, -0.0000080600000000 ] - [ -0.0005493300000000, 0.0010412400000000, 0.0000420300000000 ] - [ 0.0000436700000000, 0.0000343300000000, 0.0000309400000000 ] - [ -0.0004753500000000, -0.0002995000000000, -0.0004575800000000 ] - [ -0.0000477400000000, 0.0000216600000000, 0.0000026500000000 ] - [ -0.0000800300000000, 0.0001198200000000, 0.0000520000000000 ] - [ -0.0000259000000000, -0.0000002800000000, -0.0000014300000000 ] - [ -0.0039481400000000, 0.0036577700000000, 0.0003233100000000 ] - [ -0.0037621200000000, 0.0038403500000000, 0.0003222700000000 ] - [ -0.0039330700000000, 0.0042738000000000, 0.0001125200000000 ] - [ -0.0037644100000000, 0.0038388100000000, 0.0003522900000000 ] - [ 0.0344883200000000, 0.0000000000000000, 0.0185722400000000 ] - [ -0.0009600100000000, 0.0000000000000000, -0.0008226800000000 ] - [ -0.0011398500000000, 0.0000000000000000, -0.0010976100000000 ] - [ -0.0009827300000000, 0.0000000000000000, -0.0007935800000000 ] - [ -0.0030131900000000, -0.0029919400000000, -0.0003621500000000 ] - [ -0.0037263400000000, -0.0038508100000000, -0.0003451000000000 ] - [ -0.0000454500000000, -0.0071826300000000, -0.0020375300000000 ] - [ -0.0037214800000000, -0.0038466300000000, -0.0002763900000000 ] - [ 0.0038265100000000, 0.0036846500000000, -0.0003478700000000 ] - [ 0.0050942200000000, 0.0040898800000000, -0.0014385700000000 ] - [ 0.0039060600000000, 0.0038602800000000, -0.0002562900000000 ] - [ 0.0042591100000000, 0.0037791900000000, -0.0005700600000000 ] - [ -0.0039481400000000, -0.0036577700000000, 0.0003233100000000 ] - [ -0.0037621200000000, -0.0038403500000000, 0.0003222700000000 ] - [ -0.0039330700000000, -0.0042738000000000, 0.0001125200000000 ] - [ -0.0037644100000000, -0.0038388100000000, 0.0003522900000000 ] - [ 0.0037261300000000, 0.0038835300000000, 0.0003828700000000 ] - [ 0.0036646300000000, 0.0037487100000000, 0.0002823500000000 ] - [ 0.0037465900000000, 0.0038757200000000, 0.0003322400000000 ] - [ 0.0036859200000000, 0.0037626400000000, 0.0002784900000000 ] - [ 0.0050942200000000, -0.0040898800000000, -0.0014385700000000 ] - [ 0.0038265100000000, -0.0036846500000000, -0.0003478700000000 ] - [ 0.0042591100000000, -0.0037791900000000, -0.0005700600000000 ] - [ 0.0039060600000000, -0.0038602800000000, -0.0002562900000000 ] - [ -0.0030131900000000, 0.0029919400000000, -0.0003621500000000 ] - [ -0.0037263400000000, 0.0038508100000000, -0.0003451000000000 ] - [ -0.0000454500000000, 0.0071826300000000, -0.0020375300000000 ] - [ -0.0037214800000000, 0.0038466300000000, -0.0002763900000000 ] - [ -0.0012836400000000, 0.0000000000000000, 0.0012302100000000 ] - [ -0.0010064700000000, 0.0000000000000000, 0.0007887800000000 ] - [ -0.0009114200000000, 0.0000000000000000, 0.0007051900000000 ] - [ -0.0010141300000000, 0.0000000000000000, 0.0007749700000000 ] - [ 0.0009908600000000, 0.0000408400000000, 0.0007596500000000 ] - [ 0.0009908600000000, -0.0000408400000000, 0.0007596500000000 ] - [ 0.0009877900000000, 0.0000127700000000, 0.0007853000000000 ] - [ 0.0009877900000000, -0.0000127700000000, 0.0007853000000000 ] - [ 0.0012862300000000, 0.0001627400000000, -0.0008715800000000 ] - [ 0.0012862300000000, -0.0001627400000000, -0.0008715800000000 ] - [ 0.0012863600000000, 0.0002297100000000, -0.0003935300000000 ] - [ 0.0012863600000000, -0.0002297100000000, -0.0003935300000000 ] - [ 0.0036646300000000, -0.0037487100000000, 0.0002823500000000 ] - [ 0.0037261300000000, -0.0038835300000000, 0.0003828700000000 ] - [ 0.0036859200000000, -0.0037626400000000, 0.0002784900000000 ] - [ 0.0037465900000000, -0.0038757200000000, 0.0003322400000000 ] - [ 0.0060826800000000, -0.0000492500000000, -0.0048189900000000 ] - [ 0.0060826800000000, 0.0000492500000000, -0.0048189900000000 ] - [ 0.0061587600000000, -0.0001133600000000, -0.0048865700000000 ] - [ 0.0061587600000000, 0.0001133600000000, -0.0048865700000000 ] - [ 0.0059485500000000, 0.0002035600000000, 0.0051503000000000 ] - [ 0.0059485500000000, -0.0002035600000000, 0.0051503000000000 ] - [ 0.0057943800000000, 0.0000294800000000, 0.0046842500000000 ] - [ 0.0057943800000000, -0.0000294800000000, 0.0046842500000000 ] - [ -0.0303716800000000, 0.0000000000000000, -0.0033729700000000 ] - [ -0.0061023500000000, 0.0000000000000000, 0.0048181300000000 ] - [ -0.0065646100000000, 0.0000000000000000, 0.0053545400000000 ] - [ -0.0061032100000000, 0.0000000000000000, 0.0048623600000000 ] - [ -0.0054602300000000, 0.0000000000000000, -0.0046158400000000 ] - [ -0.0060713800000000, 0.0000000000000000, -0.0048426500000000 ] - [ -0.0059643600000000, 0.0000000000000000, -0.0046250000000000 ] - [ -0.0060697900000000, 0.0000000000000000, -0.0048543300000000 ] - [ 0.0048384800000000, 0.0000000000000000, -0.0223506400000000 ] - [ 0.0119122100000000, 0.0000000000000000, -0.0078786300000000 ] - [ 0.0110324000000000, 0.0000000000000000, -0.0076492800000000 ] - [ 0.0119134600000000, 0.0000000000000000, -0.0079071700000000 ] - [ -0.0125644500000000, 0.0003370500000000, -0.0080165500000000 ] - [ -0.0125644500000000, -0.0003370500000000, -0.0080165500000000 ] - [ -0.0120410100000000, -0.0001820700000000, -0.0077224000000000 ] - [ -0.0120410100000000, 0.0001820700000000, -0.0077224000000000 ] - [ -0.0118148900000000, -0.0000434200000000, 0.0079016300000000 ] - [ -0.0118148900000000, 0.0000434200000000, 0.0079016300000000 ] - [ -0.0119000500000000, -0.0000327500000000, 0.0078977500000000 ] - [ -0.0119000500000000, 0.0000327500000000, 0.0078977500000000 ] - [ 0.0120193300000000, 0.0000000000000000, 0.0079072800000000 ] - [ 0.0119374100000000, 0.0000000000000000, 0.0078993100000000 ] - [ 0.0128346300000000, 0.0000000000000000, 0.0081441100000000 ] - [ 0.0119265500000000, 0.0000000000000000, 0.0078813600000000 ] - [ 0.0040325100000000, 0.0025046600000000, 0.0089636100000000 ] - [ 0.0081302500000000, 0.0072090500000000, 0.0063111100000000 ] - [ 0.0081718800000000, 0.0075461400000000, 0.0067130900000000 ] - [ 0.0081430900000000, 0.0072580400000000, 0.0063060300000000 ] - [ -0.0086189500000000, -0.0076263700000000, 0.0063513800000000 ] - [ -0.0082284900000000, -0.0072421600000000, 0.0063610800000000 ] - [ -0.0088449000000000, -0.0082287900000000, 0.0068210800000000 ] - [ -0.0082164200000000, -0.0071993800000000, 0.0062579800000000 ] - [ -0.0081433000000000, 0.0072572200000000, -0.0063050200000000 ] - [ -0.0080946200000000, 0.0073209300000000, -0.0062817600000000 ] - [ -0.0081074500000000, 0.0072459200000000, -0.0063337500000000 ] - [ -0.0080124600000000, 0.0074280600000000, -0.0063448400000000 ] - [ 0.0084891800000000, -0.0072403700000000, -0.0064788300000000 ] - [ 0.0081567300000000, -0.0072849100000000, -0.0063183800000000 ] - [ 0.0081850000000000, -0.0071643200000000, -0.0062085100000000 ] - [ 0.0081722000000000, -0.0073000500000000, -0.0063216800000000 ] - [ -0.0080946200000000, -0.0073209300000000, -0.0062817600000000 ] - [ -0.0081433000000000, -0.0072572200000000, -0.0063050200000000 ] - [ -0.0080124600000000, -0.0074280600000000, -0.0063448400000000 ] - [ -0.0081074500000000, -0.0072459200000000, -0.0063337500000000 ] - [ 0.0084891800000000, 0.0072403700000000, -0.0064788300000000 ] - [ 0.0081567300000000, 0.0072849100000000, -0.0063183800000000 ] - [ 0.0081850000000000, 0.0071643200000000, -0.0062085100000000 ] - [ 0.0081722000000000, 0.0073000500000000, -0.0063216800000000 ] - [ 0.0040325100000000, -0.0025046600000000, 0.0089636100000000 ] - [ 0.0081302500000000, -0.0072090500000000, 0.0063111100000000 ] - [ 0.0081718800000000, -0.0075461400000000, 0.0067130900000000 ] - [ 0.0081430900000000, -0.0072580400000000, 0.0063060300000000 ] - [ -0.0082284900000000, 0.0072421600000000, 0.0063610800000000 ] - [ -0.0086189500000000, 0.0076263700000000, 0.0063513800000000 ] - [ -0.0082164200000000, 0.0071993800000000, 0.0062579800000000 ] - [ -0.0088449000000000, 0.0082287900000000, 0.0068210800000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0046033400000000, 0.0009760200000000, -0.0016608900000000 ] - [ 0.0036113200000000, 0.0009742200000000, -0.0014699500000000 ] - [ 0.0041977600000000, -0.0000645300000000, -0.0014628000000000 ] - [ 0.0040148100000000, -0.0000648100000000, -0.0016687600000000 ] - [ -0.0041078100000000, -0.0004348100000000, -0.0015640000000000 ] - [ -0.0041060200000000, 0.0001878400000000, -0.0015654300000000 ] - [ -0.0041060200000000, -0.0002010100000000, -0.0015666400000000 ] - [ -0.0041059900000000, 0.0001544700000000, -0.0015654200000000 ] - [ 0.0039293200000000, 0.0000556300000000, 0.0016041200000000 ] - [ 0.0042841400000000, 0.0000557300000000, 0.0015274600000000 ] - [ 0.0040310800000000, 0.0000461100000000, 0.0015431700000000 ] - [ 0.0041819100000000, 0.0000460800000000, 0.0015883700000000 ] - [ -0.0041055200000000, 0.0000251700000000, 0.0015661900000000 ] - [ -0.0041060600000000, 0.0001284700000000, 0.0015657000000000 ] - [ -0.0041064500000000, -0.0014730300000000, 0.0015653300000000 ] - [ -0.0041060800000000, 0.0001615000000000, 0.0015657300000000 ] - [ -0.0000565700000000, 0.0001008800000000, 0.0000286900000000 ] - [ 0.0001159400000000, -0.0001289100000000, -0.0001094400000000 ] - [ -0.0001086500000000, 0.0002201200000000, -0.0000329400000000 ] - [ 0.0001705900000000, -0.0002451600000000, 0.0000588700000000 ] - [ 0.0000920600000000, 0.0002027400000000, -0.0000102300000000 ] - [ -0.0008293200000000, -0.0000097100000000, -0.0009967200000000 ] - [ 0.0000404000000000, 0.0001236700000000, -0.0000069500000000 ] - [ -0.0000821500000000, -0.0001538200000000, 0.0004002000000000 ] - [ -0.0001150900000000, -0.0001284900000000, 0.0001089700000000 ] - [ 0.0000569500000000, 0.0001008200000000, -0.0000284500000000 ] - [ -0.0001701400000000, -0.0002425000000000, -0.0000581400000000 ] - [ 0.0001093700000000, 0.0002205500000000, 0.0000333700000000 ] - [ 0.0008267700000000, -0.0000097400000000, 0.0009957700000000 ] - [ -0.0000920500000000, 0.0002030100000000, 0.0000107800000000 ] - [ 0.0000825600000000, -0.0001540500000000, -0.0003994500000000 ] - [ -0.0000400600000000, 0.0001234700000000, 0.0000071500000000 ] - [ -0.0037953800000000, 0.0036487800000000, 0.0002989900000000 ] - [ -0.0037611800000000, 0.0040283400000000, 0.0003334700000000 ] - [ -0.0036531700000000, 0.0033576400000000, 0.0001170800000000 ] - [ -0.0038127400000000, 0.0040450300000000, 0.0003955800000000 ] - [ -0.0006906200000000, -0.0360798500000000, -0.0012208400000000 ] - [ -0.0010029500000000, 0.0004417000000000, -0.0007856200000000 ] - [ -0.0010029400000000, 0.0001291500000000, -0.0007841700000000 ] - [ -0.0010029100000000, 0.0003180000000000, -0.0007853800000000 ] - [ -0.0045328900000000, -0.0044899900000000, -0.0009386500000000 ] - [ -0.0037054700000000, -0.0035113400000000, -0.0002611200000000 ] - [ -0.0011254600000000, -0.0054237200000000, 0.0036037100000000 ] - [ -0.0037451900000000, -0.0035325300000000, -0.0003416100000000 ] - [ 0.0037895100000000, 0.0044228300000000, -0.0003437600000000 ] - [ 0.0058579600000000, 0.0072023200000000, -0.0024371900000000 ] - [ 0.0036736900000000, 0.0041015700000000, -0.0004797100000000 ] - [ 0.0035447200000000, 0.0035326800000000, -0.0000936200000000 ] - [ -0.0037241700000000, -0.0040401700000000, 0.0003714200000000 ] - [ -0.0037582500000000, -0.0036597500000000, 0.0003367500000000 ] - [ -0.0038669700000000, -0.0043329600000000, 0.0005523800000000 ] - [ -0.0037066600000000, -0.0036436100000000, 0.0002743000000000 ] - [ 0.0038078100000000, 0.0040076900000000, 0.0003219900000000 ] - [ 0.0035758800000000, 0.0038294400000000, 0.0001312900000000 ] - [ 0.0037993600000000, 0.0039446100000000, 0.0003690200000000 ] - [ 0.0037464700000000, 0.0037915300000000, 0.0003437800000000 ] - [ 0.0016697800000000, -0.0005157800000000, 0.0017603800000000 ] - [ 0.0037305500000000, -0.0032645700000000, -0.0003253800000000 ] - [ 0.0039741500000000, -0.0041558300000000, -0.0005757200000000 ] - [ 0.0038452900000000, -0.0035878600000000, -0.0001902500000000 ] - [ -0.0029904400000000, 0.0032057400000000, 0.0002679000000000 ] - [ -0.0038147200000000, 0.0041776400000000, -0.0004085900000000 ] - [ -0.0063878300000000, 0.0022738100000000, -0.0042639100000000 ] - [ -0.0037748900000000, 0.0041562800000000, -0.0003278000000000 ] - [ -0.0010032400000000, -0.0002422700000000, 0.0007862300000000 ] - [ -0.0010033600000000, 0.0002262800000000, 0.0007858600000000 ] - [ -0.0010032400000000, -0.0002512600000000, 0.0007856900000000 ] - [ -0.0010033300000000, 0.0001685800000000, 0.0007857200000000 ] - [ 0.0009622200000000, -0.0000322000000000, 0.0009527000000000 ] - [ 0.0010441200000000, -0.0000326500000000, 0.0006190300000000 ] - [ 0.0009907800000000, 0.0002510100000000, 0.0006840600000000 ] - [ 0.0010157400000000, 0.0002514500000000, 0.0008876100000000 ] - [ 0.0007739100000000, 0.0002894800000000, -0.0005378800000000 ] - [ 0.0012337800000000, 0.0002909400000000, -0.0010343500000000 ] - [ 0.0008391800000000, 0.0002905100000000, -0.0012638100000000 ] - [ 0.0011663100000000, 0.0002898500000000, -0.0003062400000000 ] - [ 0.0039443700000000, -0.0038591100000000, 0.0005382800000000 ] - [ 0.0037129700000000, -0.0036812000000000, 0.0003482200000000 ] - [ 0.0037740500000000, -0.0038968500000000, 0.0003261000000000 ] - [ 0.0037215100000000, -0.0037443200000000, 0.0003002100000000 ] - [ 0.0061435600000000, -0.0000256900000000, -0.0049221500000000 ] - [ 0.0060118200000000, -0.0000254100000000, -0.0047786200000000 ] - [ 0.0060247600000000, -0.0001116100000000, -0.0048405500000000 ] - [ 0.0061308800000000, -0.0001118200000000, -0.0048605800000000 ] - [ 0.0060620800000000, -0.0007822600000000, 0.0041925900000000 ] - [ 0.0060950800000000, -0.0007863100000000, 0.0055116200000000 ] - [ 0.0063068900000000, -0.0001804300000000, 0.0054634400000000 ] - [ 0.0058499800000000, -0.0001793200000000, 0.0042395800000000 ] - [ -0.0061224600000000, 0.0019743000000000, 0.0048231400000000 ] - [ -0.0060773700000000, -0.0003397400000000, 0.0048507700000000 ] - [ -0.0060764700000000, 0.0003711700000000, 0.0048501800000000 ] - [ -0.0060774800000000, -0.0002992400000000, 0.0048508100000000 ] - [ -0.0060776000000000, 0.0004455300000000, -0.0048507200000000 ] - [ -0.0060775400000000, -0.0002131300000000, -0.0048508200000000 ] - [ -0.0060773500000000, 0.0003062300000000, -0.0048506400000000 ] - [ -0.0060775700000000, -0.0001867800000000, -0.0048507500000000 ] - [ 0.0119612100000000, 0.0007204700000000, -0.0078150400000000 ] - [ 0.0119325800000000, -0.0003103100000000, -0.0078931200000000 ] - [ 0.0119314600000000, 0.0012342900000000, -0.0078948300000000 ] - [ 0.0119326400000000, -0.0002733500000000, -0.0078932000000000 ] - [ -0.0113238800000000, -0.0008514500000000, -0.0077597100000000 ] - [ -0.0125416400000000, -0.0008549900000000, -0.0080280600000000 ] - [ -0.0119206200000000, -0.0000473600000000, -0.0080646200000000 ] - [ -0.0119429400000000, -0.0000473600000000, -0.0077207900000000 ] - [ -0.0121674200000000, -0.0000967200000000, 0.0077885300000000 ] - [ -0.0116971900000000, -0.0000965700000000, 0.0079980000000000 ] - [ -0.0119700600000000, -0.0000488400000000, 0.0079774700000000 ] - [ -0.0118945800000000, -0.0000487200000000, 0.0078094700000000 ] - [ 0.0119324800000000, 0.0002008700000000, 0.0078934600000000 ] - [ 0.0119326100000000, -0.0001688400000000, 0.0078935400000000 ] - [ 0.0119339000000000, 0.0003173000000000, 0.0078940200000000 ] - [ 0.0119325000000000, -0.0002155400000000, 0.0078934000000000 ] - [ 0.0159038800000000, 0.0221631000000000, -0.0005317900000000 ] - [ 0.0081402400000000, 0.0067571700000000, 0.0062524400000000 ] - [ 0.0080063400000000, 0.0079032300000000, 0.0066871100000000 ] - [ 0.0081543800000000, 0.0069118200000000, 0.0062534000000000 ] - [ -0.0076776700000000, -0.0073919700000000, 0.0055199600000000 ] - [ -0.0082654800000000, -0.0076430600000000, 0.0064488700000000 ] - [ -0.0078281400000000, -0.0068449000000000, 0.0065370700000000 ] - [ -0.0082045700000000, -0.0075994000000000, 0.0062784100000000 ] - [ -0.0081974300000000, 0.0071310400000000, -0.0063233500000000 ] - [ -0.0081183900000000, 0.0074271000000000, -0.0062852900000000 ] - [ -0.0082441500000000, 0.0070679000000000, -0.0062264700000000 ] - [ -0.0076658900000000, 0.0074725600000000, -0.0065595200000000 ] - [ 0.0081290900000000, -0.0070313000000000, -0.0062731300000000 ] - [ 0.0081975800000000, -0.0075178300000000, -0.0063606700000000 ] - [ 0.0081544500000000, -0.0070658400000000, -0.0063828100000000 ] - [ 0.0081843700000000, -0.0074468000000000, -0.0063253500000000 ] - [ -0.0082153300000000, -0.0071302600000000, -0.0063457500000000 ] - [ -0.0081362100000000, -0.0074255200000000, -0.0063076100000000 ] - [ -0.0086647500000000, -0.0070840900000000, -0.0060725400000000 ] - [ -0.0080898000000000, -0.0074886500000000, -0.0064044600000000 ] - [ 0.0082054000000000, 0.0075247600000000, -0.0063583400000000 ] - [ 0.0081366100000000, 0.0070389200000000, -0.0062704400000000 ] - [ 0.0081797100000000, 0.0074903100000000, -0.0062479500000000 ] - [ 0.0081498500000000, 0.0071099000000000, -0.0063056100000000 ] - [ 0.0000985100000000, 0.0082589800000000, 0.0135272200000000 ] - [ 0.0081943200000000, -0.0077996600000000, 0.0063789400000000 ] - [ 0.0083286600000000, -0.0066512500000000, 0.0059440300000000 ] - [ 0.0081800500000000, -0.0076450400000000, 0.0063787500000000 ] - [ -0.0080683800000000, 0.0069140800000000, 0.0061831500000000 ] - [ -0.0086550100000000, 0.0071653700000000, 0.0071134200000000 ] - [ -0.0081287300000000, 0.0069574600000000, 0.0063528400000000 ] - [ -0.0085061900000000, 0.0077124700000000, 0.0060938300000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0038945700000000, -0.0004257700000000, -0.0014058600000000 ] - [ 0.0038945700000000, 0.0004257700000000, -0.0014058600000000 ] - [ 0.0041337700000000, 0.0001865800000000, -0.0016258800000000 ] - [ 0.0041337700000000, -0.0001865800000000, -0.0016258800000000 ] - [ -0.0048379500000000, 0.0000000000000000, -0.0021121000000000 ] - [ -0.0041179800000000, 0.0000000000000000, -0.0015812900000000 ] - [ -0.0040810700000000, 0.0000000000000000, -0.0011832200000000 ] - [ -0.0040992500000000, 0.0000000000000000, -0.0015563000000000 ] - [ 0.0040352300000000, 0.0001191800000000, 0.0014500900000000 ] - [ 0.0040352300000000, -0.0001191800000000, 0.0014500900000000 ] - [ 0.0041406500000000, -0.0000418700000000, 0.0016247600000000 ] - [ 0.0041406500000000, 0.0000418700000000, 0.0016247600000000 ] - [ -0.0031251900000000, 0.0000000000000000, 0.0023388200000000 ] - [ -0.0041126700000000, 0.0000000000000000, 0.0015698100000000 ] - [ -0.0051184600000000, 0.0000000000000000, 0.0017906900000000 ] - [ -0.0041176700000000, 0.0000000000000000, 0.0015702100000000 ] - [ -0.0000035200000000, 0.0000353700000000, -0.0000010500000000 ] - [ -0.0001898900000000, -0.0001352400000000, 0.0000790300000000 ] - [ 0.0000232200000000, -0.0000467400000000, 0.0000190100000000 ] - [ 0.0002503300000000, 0.0003212200000000, 0.0000516800000000 ] - [ -0.0000213600000000, -0.0000188700000000, -0.0000107300000000 ] - [ 0.0003702900000000, -0.0009524000000000, -0.0008213200000000 ] - [ 0.0000056000000000, 0.0000148200000000, 0.0000062300000000 ] - [ 0.0000454300000000, 0.0000986300000000, 0.0002726000000000 ] - [ -0.0001898900000000, 0.0001352400000000, 0.0000790300000000 ] - [ -0.0000035200000000, -0.0000353700000000, -0.0000010500000000 ] - [ 0.0002503300000000, -0.0003212200000000, 0.0000516800000000 ] - [ 0.0000232200000000, 0.0000467400000000, 0.0000190100000000 ] - [ 0.0003702900000000, 0.0009524000000000, -0.0008213200000000 ] - [ -0.0000213600000000, 0.0000188700000000, -0.0000107300000000 ] - [ 0.0000454300000000, -0.0000986300000000, 0.0002726000000000 ] - [ 0.0000056000000000, -0.0000148200000000, 0.0000062300000000 ] - [ -0.0036132600000000, 0.0039296800000000, 0.0002732400000000 ] - [ -0.0037444900000000, 0.0038375000000000, 0.0003011100000000 ] - [ -0.0037499200000000, 0.0038390300000000, 0.0005744500000000 ] - [ -0.0037771200000000, 0.0038567000000000, 0.0003838700000000 ] - [ -0.0205197700000000, 0.0000000000000000, -0.0580221400000000 ] - [ -0.0009641000000000, 0.0000000000000000, -0.0008470800000000 ] - [ -0.0006911100000000, 0.0000000000000000, 0.0006309200000000 ] - [ -0.0009932100000000, 0.0000000000000000, -0.0007617800000000 ] - [ -0.0060793300000000, -0.0064644100000000, 0.0019845400000000 ] - [ -0.0037228000000000, -0.0038474700000000, -0.0003244500000000 ] - [ -0.0029870900000000, -0.0020276700000000, 0.0036830400000000 ] - [ -0.0037543700000000, -0.0038451000000000, -0.0003006200000000 ] - [ 0.0037136400000000, 0.0036982300000000, -0.0004971000000000 ] - [ 0.0049585800000000, 0.0041051600000000, -0.0021721100000000 ] - [ 0.0038316700000000, 0.0039249400000000, -0.0002661200000000 ] - [ 0.0031030900000000, 0.0034456100000000, 0.0002492400000000 ] - [ -0.0036132600000000, -0.0039296800000000, 0.0002732400000000 ] - [ -0.0037444900000000, -0.0038375000000000, 0.0003011100000000 ] - [ -0.0037499200000000, -0.0038390300000000, 0.0005744500000000 ] - [ -0.0037771200000000, -0.0038567000000000, 0.0003838700000000 ] - [ 0.0037843400000000, 0.0038236300000000, 0.0002988700000000 ] - [ 0.0037017200000000, 0.0038116200000000, 0.0002107900000000 ] - [ 0.0037231000000000, 0.0039021100000000, 0.0003762400000000 ] - [ 0.0038369000000000, 0.0038162600000000, 0.0004966000000000 ] - [ 0.0049585800000000, -0.0041051600000000, -0.0021721100000000 ] - [ 0.0037136400000000, -0.0036982300000000, -0.0004971000000000 ] - [ 0.0031030900000000, -0.0034456100000000, 0.0002492400000000 ] - [ 0.0038316700000000, -0.0039249400000000, -0.0002661200000000 ] - [ -0.0060793300000000, 0.0064644100000000, 0.0019845400000000 ] - [ -0.0037228000000000, 0.0038474700000000, -0.0003244500000000 ] - [ -0.0029870900000000, 0.0020276700000000, 0.0036830400000000 ] - [ -0.0037543700000000, 0.0038451000000000, -0.0003006200000000 ] - [ -0.0005594900000000, 0.0000000000000000, 0.0005380100000000 ] - [ -0.0009984000000000, 0.0000000000000000, 0.0007774000000000 ] - [ -0.0010814800000000, 0.0000000000000000, 0.0009108400000000 ] - [ -0.0010123500000000, 0.0000000000000000, 0.0007844600000000 ] - [ 0.0010278700000000, 0.0001671000000000, 0.0006221600000000 ] - [ 0.0010278700000000, -0.0001671000000000, 0.0006221600000000 ] - [ 0.0010019000000000, -0.0001017300000000, 0.0009002800000000 ] - [ 0.0010019000000000, 0.0001017300000000, 0.0009002800000000 ] - [ 0.0013942800000000, 0.0004784900000000, -0.0006654900000000 ] - [ 0.0013942800000000, -0.0004784900000000, -0.0006654900000000 ] - [ 0.0009154000000000, -0.0002489100000000, -0.0006652100000000 ] - [ 0.0009154000000000, 0.0002489100000000, -0.0006652100000000 ] - [ 0.0037017200000000, -0.0038116200000000, 0.0002107900000000 ] - [ 0.0037843400000000, -0.0038236300000000, 0.0002988700000000 ] - [ 0.0038369000000000, -0.0038162600000000, 0.0004966000000000 ] - [ 0.0037231000000000, -0.0039021100000000, 0.0003762400000000 ] - [ 0.0060677000000000, -0.0001067100000000, -0.0048920800000000 ] - [ 0.0060677000000000, 0.0001067100000000, -0.0048920800000000 ] - [ 0.0060586300000000, 0.0000518500000000, -0.0048302500000000 ] - [ 0.0060586300000000, -0.0000518500000000, -0.0048302500000000 ] - [ 0.0059974000000000, 0.0000994100000000, 0.0054760600000000 ] - [ 0.0059974000000000, -0.0000994100000000, 0.0054760600000000 ] - [ 0.0060316800000000, -0.0002067800000000, 0.0043647700000000 ] - [ 0.0060316800000000, 0.0002067800000000, 0.0043647700000000 ] - [ 0.0100217300000000, 0.0000000000000000, 0.0135177900000000 ] - [ -0.0061039400000000, 0.0000000000000000, 0.0048357100000000 ] - [ -0.0052649400000000, 0.0000000000000000, 0.0036664100000000 ] - [ -0.0060956300000000, 0.0000000000000000, 0.0048454200000000 ] - [ -0.0064828300000000, 0.0000000000000000, -0.0044241200000000 ] - [ -0.0060806600000000, 0.0000000000000000, -0.0048292900000000 ] - [ -0.0061930200000000, 0.0000000000000000, -0.0052412800000000 ] - [ -0.0060821600000000, 0.0000000000000000, -0.0048784800000000 ] - [ 0.0237077300000000, 0.0000000000000000, 0.0251063700000000 ] - [ 0.0118973800000000, 0.0000000000000000, -0.0078680600000000 ] - [ 0.0120758600000000, 0.0000000000000000, -0.0091210100000000 ] - [ 0.0119428100000000, 0.0000000000000000, -0.0079115100000000 ] - [ -0.0122712800000000, 0.0003591900000000, -0.0077359800000000 ] - [ -0.0122712800000000, -0.0003591900000000, -0.0077359800000000 ] - [ -0.0119046200000000, -0.0001723100000000, -0.0080562900000000 ] - [ -0.0119046200000000, 0.0001723100000000, -0.0080562900000000 ] - [ -0.0118893700000000, -0.0000200700000000, 0.0080345300000000 ] - [ -0.0118893700000000, 0.0000200700000000, 0.0080345300000000 ] - [ -0.0119350100000000, -0.0000279800000000, 0.0077874300000000 ] - [ -0.0119350100000000, 0.0000279800000000, 0.0077874300000000 ] - [ 0.0119731200000000, 0.0000000000000000, 0.0078905800000000 ] - [ 0.0119358600000000, 0.0000000000000000, 0.0079052000000000 ] - [ 0.0116191000000000, 0.0000000000000000, 0.0077425700000000 ] - [ 0.0119405400000000, 0.0000000000000000, 0.0078792700000000 ] - [ 0.0040903400000000, 0.0005718900000000, 0.0107115200000000 ] - [ 0.0081631500000000, 0.0072018100000000, 0.0063436000000000 ] - [ 0.0084537400000000, 0.0066764300000000, 0.0049010100000000 ] - [ 0.0081496600000000, 0.0072907400000000, 0.0063070000000000 ] - [ -0.0078336100000000, -0.0084180700000000, 0.0067090300000000 ] - [ -0.0082143800000000, -0.0071664600000000, 0.0063466600000000 ] - [ -0.0080858900000000, -0.0071251800000000, 0.0058187400000000 ] - [ -0.0081500000000000, -0.0072817000000000, 0.0062699400000000 ] - [ -0.0081497600000000, 0.0072324500000000, -0.0062865400000000 ] - [ -0.0083870200000000, 0.0075174900000000, -0.0063458300000000 ] - [ -0.0081519400000000, 0.0073179100000000, -0.0063578200000000 ] - [ -0.0080415800000000, 0.0072374100000000, -0.0064221700000000 ] - [ 0.0080145800000000, -0.0071720400000000, -0.0061340500000000 ] - [ 0.0081693000000000, -0.0072706800000000, -0.0062827100000000 ] - [ 0.0082043300000000, -0.0072622900000000, -0.0064608600000000 ] - [ 0.0081751300000000, -0.0072972000000000, -0.0063490000000000 ] - [ -0.0083870200000000, -0.0075174900000000, -0.0063458300000000 ] - [ -0.0081497600000000, -0.0072324500000000, -0.0062865400000000 ] - [ -0.0080415800000000, -0.0072374100000000, -0.0064221700000000 ] - [ -0.0081519400000000, -0.0073179100000000, -0.0063578200000000 ] - [ 0.0080145800000000, 0.0071720400000000, -0.0061340500000000 ] - [ 0.0081693000000000, 0.0072706800000000, -0.0062827100000000 ] - [ 0.0082043300000000, 0.0072622900000000, -0.0064608600000000 ] - [ 0.0081751300000000, 0.0072972000000000, -0.0063490000000000 ] - [ 0.0040903400000000, -0.0005718900000000, 0.0107115200000000 ] - [ 0.0081631500000000, -0.0072018100000000, 0.0063436000000000 ] - [ 0.0084537400000000, -0.0066764300000000, 0.0049010100000000 ] - [ 0.0081496600000000, -0.0072907400000000, 0.0063070000000000 ] - [ -0.0082143800000000, 0.0071664600000000, 0.0063466600000000 ] - [ -0.0078336100000000, 0.0084180700000000, 0.0067090300000000 ] - [ -0.0081500000000000, 0.0072817000000000, 0.0062699400000000 ] - [ -0.0080858900000000, 0.0071251800000000, 0.0058187400000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0043124100000000, 0.0004267600000000, -0.0017204400000000 ] - [ 0.0043124100000000, -0.0004267600000000, -0.0017204400000000 ] - [ 0.0040726100000000, -0.0001865200000000, -0.0015025600000000 ] - [ 0.0040726100000000, 0.0001865200000000, -0.0015025600000000 ] - [ -0.0033649600000000, 0.0000000000000000, -0.0010170600000000 ] - [ -0.0040879400000000, 0.0000000000000000, -0.0015464200000000 ] - [ -0.0041244000000000, 0.0000000000000000, -0.0019459100000000 ] - [ -0.0041068500000000, 0.0000000000000000, -0.0015716600000000 ] - [ 0.0041708800000000, -0.0001193700000000, 0.0016791100000000 ] - [ 0.0041708800000000, 0.0001193700000000, 0.0016791100000000 ] - [ 0.0040655500000000, 0.0000411000000000, 0.0015041700000000 ] - [ 0.0040655500000000, -0.0000411000000000, 0.0015041700000000 ] - [ -0.0050761200000000, 0.0000000000000000, 0.0007916400000000 ] - [ -0.0040930900000000, 0.0000000000000000, 0.0015589300000000 ] - [ -0.0030921100000000, 0.0000000000000000, 0.0013363700000000 ] - [ -0.0040878500000000, 0.0000000000000000, 0.0015589500000000 ] - [ 0.0000035000000000, -0.0000351100000000, 0.0000013400000000 ] - [ 0.0001902300000000, 0.0001356600000000, -0.0000784300000000 ] - [ -0.0000233600000000, 0.0000466100000000, -0.0000183900000000 ] - [ -0.0002497100000000, -0.0003212800000000, -0.0000503000000000 ] - [ 0.0000217800000000, 0.0000190600000000, 0.0000113800000000 ] - [ -0.0003706600000000, 0.0009524200000000, 0.0008219900000000 ] - [ -0.0000047600000000, -0.0000145300000000, -0.0000060100000000 ] - [ -0.0000446500000000, -0.0000971700000000, -0.0002724000000000 ] - [ 0.0001902300000000, -0.0001356600000000, -0.0000784300000000 ] - [ 0.0000035000000000, 0.0000351100000000, 0.0000013400000000 ] - [ -0.0002497100000000, 0.0003212800000000, -0.0000503000000000 ] - [ -0.0000233600000000, -0.0000466100000000, -0.0000183900000000 ] - [ -0.0003706600000000, -0.0009524200000000, 0.0008219900000000 ] - [ 0.0000217800000000, -0.0000190600000000, 0.0000113800000000 ] - [ -0.0000446500000000, 0.0000971700000000, -0.0002724000000000 ] - [ -0.0000047600000000, 0.0000145300000000, -0.0000060100000000 ] - [ -0.0039059500000000, 0.0037580600000000, 0.0003954700000000 ] - [ -0.0037748100000000, 0.0038497300000000, 0.0003686200000000 ] - [ -0.0037681400000000, 0.0038478100000000, 0.0000964500000000 ] - [ -0.0037413400000000, 0.0038290400000000, 0.0002844500000000 ] - [ 0.0188534900000000, 0.0000000000000000, 0.0578615200000000 ] - [ -0.0010425300000000, 0.0000000000000000, -0.0007255700000000 ] - [ -0.0013163200000000, 0.0000000000000000, -0.0021915900000000 ] - [ -0.0010131700000000, 0.0000000000000000, -0.0008101700000000 ] - [ -0.0014438500000000, -0.0012233700000000, -0.0026696600000000 ] - [ -0.0037967000000000, -0.0038396300000000, -0.0003434500000000 ] - [ -0.0045205900000000, -0.0056292500000000, -0.0043184300000000 ] - [ -0.0037654200000000, -0.0038413300000000, -0.0003680000000000 ] - [ 0.0038060800000000, 0.0039869100000000, -0.0001708900000000 ] - [ 0.0025623900000000, 0.0035766200000000, 0.0015039000000000 ] - [ 0.0036874600000000, 0.0037624100000000, -0.0004017700000000 ] - [ 0.0044112200000000, 0.0042390400000000, -0.0009129300000000 ] - [ -0.0039059500000000, -0.0037580600000000, 0.0003954700000000 ] - [ -0.0037748100000000, -0.0038497300000000, 0.0003686200000000 ] - [ -0.0037681400000000, -0.0038478100000000, 0.0000964500000000 ] - [ -0.0037413400000000, -0.0038290400000000, 0.0002844500000000 ] - [ 0.0037358600000000, 0.0038629000000000, 0.0003727100000000 ] - [ 0.0038176800000000, 0.0038749800000000, 0.0004602400000000 ] - [ 0.0037971000000000, 0.0037841200000000, 0.0002912400000000 ] - [ 0.0036830800000000, 0.0038686600000000, 0.0001712200000000 ] - [ 0.0025623900000000, -0.0035766200000000, 0.0015039000000000 ] - [ 0.0038060800000000, -0.0039869100000000, -0.0001708900000000 ] - [ 0.0044112200000000, -0.0042390400000000, -0.0009129300000000 ] - [ 0.0036874600000000, -0.0037624100000000, -0.0004017700000000 ] - [ -0.0014438500000000, 0.0012233700000000, -0.0026696600000000 ] - [ -0.0037967000000000, 0.0038396300000000, -0.0003434500000000 ] - [ -0.0045205900000000, 0.0056292500000000, -0.0043184300000000 ] - [ -0.0037654200000000, 0.0038413300000000, -0.0003680000000000 ] - [ -0.0014475200000000, 0.0000000000000000, 0.0010361000000000 ] - [ -0.0010086900000000, 0.0000000000000000, 0.0007973700000000 ] - [ -0.0009257400000000, 0.0000000000000000, 0.0006614200000000 ] - [ -0.0009947600000000, 0.0000000000000000, 0.0007882100000000 ] - [ 0.0009795400000000, -0.0001656400000000, 0.0009517600000000 ] - [ 0.0009795400000000, 0.0001656400000000, 0.0009517600000000 ] - [ 0.0010048500000000, 0.0001010600000000, 0.0006722500000000 ] - [ 0.0010048500000000, -0.0001010600000000, 0.0006722500000000 ] - [ 0.0006147300000000, -0.0004779800000000, -0.0009067400000000 ] - [ 0.0006147300000000, 0.0004779800000000, -0.0009067400000000 ] - [ 0.0010906800000000, 0.0002473700000000, -0.0009076200000000 ] - [ 0.0010906800000000, -0.0002473700000000, -0.0009076200000000 ] - [ 0.0038176800000000, -0.0038749800000000, 0.0004602400000000 ] - [ 0.0037358600000000, -0.0038629000000000, 0.0003727100000000 ] - [ 0.0036830800000000, -0.0038686600000000, 0.0001712200000000 ] - [ 0.0037971000000000, -0.0037841200000000, 0.0002912400000000 ] - [ 0.0060651400000000, 0.0001058500000000, -0.0048014500000000 ] - [ 0.0060651400000000, -0.0001058500000000, -0.0048014500000000 ] - [ 0.0060742900000000, -0.0000513400000000, -0.0048644400000000 ] - [ 0.0060742900000000, 0.0000513400000000, -0.0048644400000000 ] - [ 0.0061347700000000, -0.0000974400000000, 0.0042222600000000 ] - [ 0.0061347700000000, 0.0000974400000000, 0.0042222600000000 ] - [ 0.0061021400000000, 0.0002044000000000, 0.0053293800000000 ] - [ 0.0061021400000000, -0.0002044000000000, 0.0053293800000000 ] - [ -0.0218686700000000, 0.0000000000000000, -0.0037941900000000 ] - [ -0.0060283000000000, 0.0000000000000000, 0.0048596600000000 ] - [ -0.0068643300000000, 0.0000000000000000, 0.0060282800000000 ] - [ -0.0060361800000000, 0.0000000000000000, 0.0048495800000000 ] - [ -0.0056494700000000, 0.0000000000000000, -0.0052726200000000 ] - [ -0.0060538000000000, 0.0000000000000000, -0.0048669500000000 ] - [ -0.0059381700000000, 0.0000000000000000, -0.0044546600000000 ] - [ -0.0060502400000000, 0.0000000000000000, -0.0048165500000000 ] - [ -0.0004303800000000, 0.0000000000000000, -0.0423955900000000 ] - [ 0.0119502600000000, 0.0000000000000000, -0.0079050400000000 ] - [ 0.0117722600000000, 0.0000000000000000, -0.0066536100000000 ] - [ 0.0119044500000000, 0.0000000000000000, -0.0078602700000000 ] - [ -0.0115752100000000, -0.0003588400000000, -0.0080358700000000 ] - [ -0.0115752100000000, 0.0003588400000000, -0.0080358700000000 ] - [ -0.0119402100000000, 0.0001715200000000, -0.0077175500000000 ] - [ -0.0119402100000000, -0.0001715200000000, -0.0077175500000000 ] - [ -0.0119578500000000, 0.0000199300000000, 0.0077369200000000 ] - [ -0.0119578500000000, -0.0000199300000000, 0.0077369200000000 ] - [ -0.0119123100000000, 0.0000274000000000, 0.0079875900000000 ] - [ -0.0119123100000000, -0.0000274000000000, 0.0079875900000000 ] - [ 0.0118733200000000, 0.0000000000000000, 0.0078849700000000 ] - [ 0.0119126600000000, 0.0000000000000000, 0.0078693600000000 ] - [ 0.0122280200000000, 0.0000000000000000, 0.0080307400000000 ] - [ 0.0119065600000000, 0.0000000000000000, 0.0078940300000000 ] - [ 0.0121741700000000, 0.0138675600000000, 0.0018989200000000 ] - [ 0.0081559000000000, 0.0073485600000000, 0.0062842600000000 ] - [ 0.0078668900000000, 0.0078715100000000, 0.0077201600000000 ] - [ 0.0081691500000000, 0.0072600200000000, 0.0063210400000000 ] - [ -0.0084834000000000, -0.0061320500000000, 0.0059213900000000 ] - [ -0.0081046500000000, -0.0073848600000000, 0.0062816900000000 ] - [ -0.0082332500000000, -0.0074225800000000, 0.0068053100000000 ] - [ -0.0081678700000000, -0.0072694100000000, 0.0063584200000000 ] - [ -0.0081697200000000, 0.0073181400000000, -0.0063397200000000 ] - [ -0.0079317800000000, 0.0070351000000000, -0.0062808100000000 ] - [ -0.0081664300000000, 0.0072329400000000, -0.0062690800000000 ] - [ -0.0082772300000000, 0.0073132800000000, -0.0062057100000000 ] - [ 0.0083032200000000, -0.0073785400000000, -0.0064928800000000 ] - [ 0.0081502000000000, -0.0072804400000000, -0.0063454200000000 ] - [ 0.0081132500000000, -0.0072870400000000, -0.0061655200000000 ] - [ 0.0081433700000000, -0.0072532100000000, -0.0062767800000000 ] - [ -0.0079317800000000, -0.0070351000000000, -0.0062808100000000 ] - [ -0.0081697200000000, -0.0073181400000000, -0.0063397200000000 ] - [ -0.0082772300000000, -0.0073132800000000, -0.0062057100000000 ] - [ -0.0081664300000000, -0.0072329400000000, -0.0062690800000000 ] - [ 0.0083032200000000, 0.0073785400000000, -0.0064928800000000 ] - [ 0.0081502000000000, 0.0072804400000000, -0.0063454200000000 ] - [ 0.0081132500000000, 0.0072870400000000, -0.0061655200000000 ] - [ 0.0081433700000000, 0.0072532100000000, -0.0062767800000000 ] - [ 0.0121741700000000, -0.0138675600000000, 0.0018989200000000 ] - [ 0.0081559000000000, -0.0073485600000000, 0.0062842600000000 ] - [ 0.0078668900000000, -0.0078715100000000, 0.0077201600000000 ] - [ 0.0081691500000000, -0.0072600200000000, 0.0063210400000000 ] - [ -0.0081046500000000, 0.0073848600000000, 0.0062816900000000 ] - [ -0.0084834000000000, 0.0061320500000000, 0.0059213900000000 ] - [ -0.0081678700000000, 0.0072694100000000, 0.0063584200000000 ] - [ -0.0082332500000000, 0.0074225800000000, 0.0068053100000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0038531600000000, 0.0000000000000000, -0.0016240400000000 ] - [ 0.0040776000000000, 0.0000000000000000, -0.0015641000000000 ] - [ 0.0034653900000000, 0.0000000000000000, -0.0014839900000000 ] - [ 0.0040749400000000, 0.0000000000000000, -0.0015604700000000 ] - [ -0.0040462100000000, 0.0001127900000000, -0.0015408100000000 ] - [ -0.0040462100000000, -0.0001127900000000, -0.0015408100000000 ] - [ -0.0040491000000000, 0.0000095800000000, -0.0015911900000000 ] - [ -0.0040491000000000, -0.0000095800000000, -0.0015911900000000 ] - [ 0.0044754600000000, 0.0000000000000000, 0.0007401500000000 ] - [ 0.0041266200000000, 0.0000000000000000, 0.0015640900000000 ] - [ 0.0040242900000000, 0.0000000000000000, 0.0002180700000000 ] - [ 0.0041270300000000, 0.0000000000000000, 0.0015677800000000 ] - [ -0.0042965200000000, -0.0004651600000000, 0.0017126500000000 ] - [ -0.0042965200000000, 0.0004651600000000, 0.0017126500000000 ] - [ -0.0041879100000000, -0.0000248100000000, 0.0015456300000000 ] - [ -0.0041879100000000, 0.0000248100000000, 0.0015456300000000 ] - [ 0.0016033500000000, 0.0021147200000000, 0.0004888900000000 ] - [ 0.0000470100000000, 0.0000077000000000, 0.0000091100000000 ] - [ 0.0000804500000000, -0.0000129000000000, 0.0000460400000000 ] - [ 0.0000269200000000, 0.0000046400000000, -0.0000003200000000 ] - [ -0.0003940900000000, 0.0000332200000000, -0.0004119000000000 ] - [ -0.0000529700000000, -0.0000151800000000, 0.0000077400000000 ] - [ -0.0002783700000000, 0.0002082600000000, 0.0001089000000000 ] - [ -0.0000418700000000, -0.0000044400000000, -0.0000070700000000 ] - [ 0.0016033500000000, -0.0021147200000000, 0.0004888900000000 ] - [ 0.0000470100000000, -0.0000077000000000, 0.0000091100000000 ] - [ 0.0000804500000000, 0.0000129000000000, 0.0000460400000000 ] - [ 0.0000269200000000, -0.0000046400000000, -0.0000003200000000 ] - [ -0.0003940900000000, -0.0000332200000000, -0.0004119000000000 ] - [ -0.0000529700000000, 0.0000151800000000, 0.0000077400000000 ] - [ -0.0002783700000000, -0.0002082600000000, 0.0001089000000000 ] - [ -0.0000418700000000, 0.0000044400000000, -0.0000070700000000 ] - [ -0.0027113300000000, 0.0032721100000000, -0.0003981800000000 ] - [ -0.0036376000000000, 0.0039083900000000, 0.0004330200000000 ] - [ -0.0034912400000000, 0.0037516800000000, 0.0002078400000000 ] - [ -0.0036660000000000, 0.0038661600000000, 0.0003768700000000 ] - [ -0.0010083800000000, 0.0000652600000000, -0.0008029900000000 ] - [ -0.0010083800000000, -0.0000652600000000, -0.0008029900000000 ] - [ -0.0010848800000000, -0.0000531500000000, -0.0008115600000000 ] - [ -0.0010848800000000, 0.0000531500000000, -0.0008115600000000 ] - [ -0.0038380600000000, -0.0037788400000000, -0.0002231300000000 ] - [ -0.0040628200000000, -0.0040720800000000, -0.0005545000000000 ] - [ -0.0037824800000000, -0.0038143200000000, -0.0003238700000000 ] - [ -0.0038397500000000, -0.0039179100000000, -0.0003737700000000 ] - [ 0.0034569900000000, 0.0040444800000000, -0.0000805600000000 ] - [ 0.0037536300000000, 0.0038468500000000, -0.0003327500000000 ] - [ 0.0033943900000000, 0.0030753100000000, -0.0008211500000000 ] - [ 0.0037579600000000, 0.0038600400000000, -0.0003364900000000 ] - [ -0.0036376000000000, -0.0039083900000000, 0.0004330200000000 ] - [ -0.0027113300000000, -0.0032721100000000, -0.0003981800000000 ] - [ -0.0036660000000000, -0.0038661600000000, 0.0003768700000000 ] - [ -0.0034912400000000, -0.0037516800000000, 0.0002078400000000 ] - [ 0.0041479800000000, 0.0040865800000000, 0.0002622500000000 ] - [ 0.0037893500000000, 0.0038336800000000, 0.0003383000000000 ] - [ 0.0110792800000000, -0.0041102500000000, -0.0071941200000000 ] - [ 0.0037770700000000, 0.0038420300000000, 0.0003468700000000 ] - [ 0.0034569900000000, -0.0040444800000000, -0.0000805600000000 ] - [ 0.0037536300000000, -0.0038468500000000, -0.0003327500000000 ] - [ 0.0033943900000000, -0.0030753100000000, -0.0008211500000000 ] - [ 0.0037579600000000, -0.0038600400000000, -0.0003364900000000 ] - [ -0.0040628200000000, 0.0040720800000000, -0.0005545000000000 ] - [ -0.0038380600000000, 0.0037788400000000, -0.0002231300000000 ] - [ -0.0038397500000000, 0.0039179100000000, -0.0003737700000000 ] - [ -0.0037824800000000, 0.0038143200000000, -0.0003238700000000 ] - [ -0.0007203800000000, 0.0002283000000000, 0.0008383100000000 ] - [ -0.0007203800000000, -0.0002283000000000, 0.0008383100000000 ] - [ -0.0008736900000000, -0.0000145900000000, 0.0008747000000000 ] - [ -0.0008736900000000, 0.0000145900000000, 0.0008747000000000 ] - [ 0.0262227600000000, 0.0000000000000000, 0.0170700900000000 ] - [ 0.0010278700000000, 0.0000000000000000, 0.0007659100000000 ] - [ 0.0014887200000000, 0.0000000000000000, 0.0016039300000000 ] - [ 0.0010283300000000, 0.0000000000000000, 0.0007738100000000 ] - [ 0.0003922700000000, 0.0000000000000000, -0.0003885600000000 ] - [ 0.0009972400000000, 0.0000000000000000, -0.0007899300000000 ] - [ 0.0008907400000000, 0.0000000000000000, -0.0006763700000000 ] - [ 0.0009944800000000, 0.0000000000000000, -0.0007881200000000 ] - [ 0.0041479800000000, -0.0040865800000000, 0.0002622500000000 ] - [ 0.0037893500000000, -0.0038336800000000, 0.0003383000000000 ] - [ 0.0110792800000000, 0.0041102500000000, -0.0071941200000000 ] - [ 0.0037770700000000, -0.0038420300000000, 0.0003468700000000 ] - [ -0.0515594000000000, 0.0000000000000000, -0.0028347700000000 ] - [ 0.0060443200000000, 0.0000000000000000, -0.0048582800000000 ] - [ 0.0057464500000000, 0.0000000000000000, -0.0048679000000000 ] - [ 0.0060568700000000, 0.0000000000000000, -0.0048570000000000 ] - [ 0.0066223600000000, 0.0000000000000000, 0.0048377900000000 ] - [ 0.0060886500000000, 0.0000000000000000, 0.0048487500000000 ] - [ 0.0067758000000000, 0.0000000000000000, 0.0051566200000000 ] - [ 0.0060866300000000, 0.0000000000000000, 0.0048569500000000 ] - [ -0.0060568200000000, -0.0000638000000000, 0.0048642700000000 ] - [ -0.0060568200000000, 0.0000638000000000, 0.0048642700000000 ] - [ -0.0058232600000000, -0.0002128300000000, 0.0048772800000000 ] - [ -0.0058232600000000, 0.0002128300000000, 0.0048772800000000 ] - [ -0.0062939400000000, 0.0001583300000000, -0.0046238500000000 ] - [ -0.0062939400000000, -0.0001583300000000, -0.0046238500000000 ] - [ -0.0062943300000000, 0.0000412700000000, -0.0049726800000000 ] - [ -0.0062943300000000, -0.0000412700000000, -0.0049726800000000 ] - [ 0.0121885700000000, -0.0000806300000000, -0.0078746600000000 ] - [ 0.0121885700000000, 0.0000806300000000, -0.0078746600000000 ] - [ 0.0119940200000000, -0.0000142100000000, -0.0079007000000000 ] - [ 0.0119940200000000, 0.0000142100000000, -0.0079007000000000 ] - [ -0.0118100700000000, 0.0000000000000000, -0.0081153600000000 ] - [ -0.0119362800000000, 0.0000000000000000, -0.0078999000000000 ] - [ -0.0100984300000000, 0.0000000000000000, -0.0069089200000000 ] - [ -0.0119341500000000, 0.0000000000000000, -0.0078929900000000 ] - [ -0.0112589100000000, 0.0000000000000000, 0.0080806000000000 ] - [ -0.0119450800000000, 0.0000000000000000, 0.0078940500000000 ] - [ -0.0102698600000000, 0.0000000000000000, 0.0052765900000000 ] - [ -0.0119300400000000, 0.0000000000000000, 0.0078923100000000 ] - [ 0.0115179400000000, 0.0000455300000000, 0.0077973200000000 ] - [ 0.0115179400000000, -0.0000455300000000, 0.0077973200000000 ] - [ 0.0118466400000000, -0.0000610800000000, 0.0078434800000000 ] - [ 0.0118466400000000, 0.0000610800000000, 0.0078434800000000 ] - [ 0.0083410600000000, 0.0072316700000000, 0.0062776700000000 ] - [ 0.0081909100000000, 0.0073004900000000, 0.0063177700000000 ] - [ 0.0086066600000000, 0.0069095100000000, 0.0062324800000000 ] - [ 0.0082831800000000, 0.0073384100000000, 0.0063056600000000 ] - [ -0.0075662400000000, -0.0074087500000000, 0.0060380700000000 ] - [ -0.0081593800000000, -0.0072577200000000, 0.0062953300000000 ] - [ -0.0080299100000000, -0.0073649100000000, 0.0064055600000000 ] - [ -0.0081701900000000, -0.0072616900000000, 0.0063123400000000 ] - [ -0.0030514600000000, 0.0020827000000000, -0.0054603700000000 ] - [ -0.0082120400000000, 0.0073252200000000, -0.0063181300000000 ] - [ -0.0082796300000000, 0.0069194900000000, -0.0064951000000000 ] - [ -0.0081764500000000, 0.0073166000000000, -0.0063272600000000 ] - [ 0.0080880900000000, -0.0072734600000000, -0.0063384000000000 ] - [ 0.0076008200000000, -0.0069368100000000, -0.0064258500000000 ] - [ 0.0081228800000000, -0.0072734500000000, -0.0063341700000000 ] - [ 0.0075092900000000, -0.0071417800000000, -0.0063072300000000 ] - [ -0.0030514600000000, -0.0020827000000000, -0.0054603700000000 ] - [ -0.0082120400000000, -0.0073252200000000, -0.0063181300000000 ] - [ -0.0082796300000000, -0.0069194900000000, -0.0064951000000000 ] - [ -0.0081764500000000, -0.0073166000000000, -0.0063272600000000 ] - [ 0.0076008200000000, 0.0069368100000000, -0.0064258500000000 ] - [ 0.0080880900000000, 0.0072734600000000, -0.0063384000000000 ] - [ 0.0075092900000000, 0.0071417800000000, -0.0063072300000000 ] - [ 0.0081228800000000, 0.0072734500000000, -0.0063341700000000 ] - [ 0.0081909100000000, -0.0073004900000000, 0.0063177700000000 ] - [ 0.0083410600000000, -0.0072316700000000, 0.0062776700000000 ] - [ 0.0082831800000000, -0.0073384100000000, 0.0063056600000000 ] - [ 0.0086066600000000, -0.0069095100000000, 0.0062324800000000 ] - [ -0.0075662400000000, 0.0074087500000000, 0.0060380700000000 ] - [ -0.0081593800000000, 0.0072577200000000, 0.0062953300000000 ] - [ -0.0080299100000000, 0.0073649100000000, 0.0064055600000000 ] - [ -0.0081701900000000, 0.0072616900000000, 0.0063123400000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0043629400000000, 0.0000000000000000, -0.0015050200000000 ] - [ 0.0041354600000000, 0.0000000000000000, -0.0015666200000000 ] - [ 0.0047525300000000, 0.0000000000000000, -0.0016469100000000 ] - [ 0.0041386300000000, 0.0000000000000000, -0.0015701000000000 ] - [ -0.0041675600000000, -0.0001134200000000, -0.0015897400000000 ] - [ -0.0041675600000000, 0.0001134200000000, -0.0015897400000000 ] - [ -0.0041662500000000, -0.0000086400000000, -0.0015392200000000 ] - [ -0.0041662500000000, 0.0000086400000000, -0.0015392200000000 ] - [ 0.0037346900000000, 0.0000000000000000, 0.0024083300000000 ] - [ 0.0040854400000000, 0.0000000000000000, 0.0015662100000000 ] - [ 0.0041831900000000, 0.0000000000000000, 0.0029170600000000 ] - [ 0.0040854100000000, 0.0000000000000000, 0.0015625100000000 ] - [ -0.0039146000000000, 0.0004646200000000, 0.0014186100000000 ] - [ -0.0039146000000000, -0.0004646200000000, 0.0014186100000000 ] - [ -0.0040241000000000, 0.0000248400000000, 0.0015842300000000 ] - [ -0.0040241000000000, -0.0000248400000000, 0.0015842300000000 ] - [ -0.0016325300000000, -0.0021791800000000, -0.0004992200000000 ] - [ -0.0000480500000000, -0.0000079700000000, -0.0000091500000000 ] - [ -0.0000819400000000, 0.0000132500000000, -0.0000466100000000 ] - [ -0.0000279400000000, -0.0000042200000000, 0.0000002400000000 ] - [ 0.0003960200000000, -0.0000350000000000, 0.0004107800000000 ] - [ 0.0000534900000000, 0.0000149900000000, -0.0000080400000000 ] - [ 0.0002805300000000, -0.0002082900000000, -0.0001087500000000 ] - [ 0.0000424300000000, 0.0000040500000000, 0.0000073100000000 ] - [ -0.0016325300000000, 0.0021791800000000, -0.0004992200000000 ] - [ -0.0000480500000000, 0.0000079700000000, -0.0000091500000000 ] - [ -0.0000819400000000, -0.0000132500000000, -0.0000466100000000 ] - [ -0.0000279400000000, 0.0000042200000000, 0.0000002400000000 ] - [ 0.0003960200000000, 0.0000350000000000, 0.0004107800000000 ] - [ 0.0000534900000000, -0.0000149900000000, -0.0000080400000000 ] - [ 0.0002805300000000, 0.0002082900000000, -0.0001087500000000 ] - [ 0.0000424300000000, -0.0000040500000000, 0.0000073100000000 ] - [ -0.0048095700000000, 0.0044196800000000, 0.0010679400000000 ] - [ -0.0038837300000000, 0.0037798700000000, 0.0002361100000000 ] - [ -0.0040292100000000, 0.0039392100000000, 0.0004583300000000 ] - [ -0.0038560000000000, 0.0038230400000000, 0.0002905400000000 ] - [ -0.0009972300000000, -0.0000648200000000, -0.0007688300000000 ] - [ -0.0009972300000000, 0.0000648200000000, -0.0007688300000000 ] - [ -0.0009202900000000, 0.0000534100000000, -0.0007603500000000 ] - [ -0.0009202900000000, -0.0000534100000000, -0.0007603500000000 ] - [ -0.0036850400000000, -0.0039110100000000, -0.0004460900000000 ] - [ -0.0034584100000000, -0.0036151500000000, -0.0001120500000000 ] - [ -0.0037399400000000, -0.0038739100000000, -0.0003448300000000 ] - [ -0.0036824000000000, -0.0037714200000000, -0.0002946900000000 ] - [ 0.0040667800000000, 0.0036436500000000, -0.0005899300000000 ] - [ 0.0037679200000000, 0.0038422500000000, -0.0003341500000000 ] - [ 0.0041282700000000, 0.0046204100000000, 0.0001569100000000 ] - [ 0.0037630900000000, 0.0038295700000000, -0.0003337000000000 ] - [ -0.0038837300000000, -0.0037798700000000, 0.0002361100000000 ] - [ -0.0048095700000000, -0.0044196800000000, 0.0010679400000000 ] - [ -0.0038560000000000, -0.0038230400000000, 0.0002905400000000 ] - [ -0.0040292100000000, -0.0039392100000000, 0.0004583300000000 ] - [ 0.0033706100000000, 0.0035984700000000, 0.0004072700000000 ] - [ 0.0037333300000000, 0.0038553000000000, 0.0003287000000000 ] - [ -0.0034765400000000, 0.0116050000000000, 0.0076718100000000 ] - [ 0.0037458300000000, 0.0038478100000000, 0.0003240500000000 ] - [ 0.0040667800000000, -0.0036436500000000, -0.0005899300000000 ] - [ 0.0037679200000000, -0.0038422500000000, -0.0003341500000000 ] - [ 0.0041282700000000, -0.0046204100000000, 0.0001569100000000 ] - [ 0.0037630900000000, -0.0038295700000000, -0.0003337000000000 ] - [ -0.0034584100000000, 0.0036151500000000, -0.0001120500000000 ] - [ -0.0036850400000000, 0.0039110100000000, -0.0004460900000000 ] - [ -0.0036824000000000, 0.0037714200000000, -0.0002946900000000 ] - [ -0.0037399400000000, 0.0038739100000000, -0.0003448300000000 ] - [ -0.0012851300000000, -0.0002287000000000, 0.0007312900000000 ] - [ -0.0012851300000000, 0.0002287000000000, 0.0007312900000000 ] - [ -0.0011311900000000, 0.0000170800000000, 0.0006992600000000 ] - [ -0.0011311900000000, -0.0000170800000000, 0.0006992600000000 ] - [ -0.0233039900000000, 0.0000000000000000, -0.0148627000000000 ] - [ 0.0009775100000000, 0.0000000000000000, 0.0008053700000000 ] - [ 0.0005182700000000, 0.0000000000000000, -0.0000318300000000 ] - [ 0.0009769600000000, 0.0000000000000000, 0.0007975300000000 ] - [ 0.0016186100000000, 0.0000000000000000, -0.0011857000000000 ] - [ 0.0010085100000000, 0.0000000000000000, -0.0007828100000000 ] - [ 0.0011143700000000, 0.0000000000000000, -0.0008966400000000 ] - [ 0.0010108800000000, 0.0000000000000000, -0.0007834000000000 ] - [ 0.0033706100000000, -0.0035984700000000, 0.0004072700000000 ] - [ 0.0037333300000000, -0.0038553000000000, 0.0003287000000000 ] - [ -0.0034765400000000, -0.0116050000000000, 0.0076718100000000 ] - [ 0.0037458300000000, -0.0038478100000000, 0.0003240500000000 ] - [ 0.0625781900000000, 0.0000000000000000, -0.0071262100000000 ] - [ 0.0061075500000000, 0.0000000000000000, -0.0048427400000000 ] - [ 0.0064065500000000, 0.0000000000000000, -0.0048314300000000 ] - [ 0.0060942400000000, 0.0000000000000000, -0.0048414800000000 ] - [ 0.0055256100000000, 0.0000000000000000, 0.0048640600000000 ] - [ 0.0060628400000000, 0.0000000000000000, 0.0048504900000000 ] - [ 0.0053714600000000, 0.0000000000000000, 0.0045380700000000 ] - [ 0.0060645300000000, 0.0000000000000000, 0.0048435800000000 ] - [ -0.0060938100000000, 0.0000634500000000, 0.0048351600000000 ] - [ -0.0060938100000000, -0.0000634500000000, 0.0048351600000000 ] - [ -0.0063302600000000, 0.0002139400000000, 0.0048221200000000 ] - [ -0.0063302600000000, -0.0002139400000000, 0.0048221200000000 ] - [ -0.0058579100000000, -0.0001587300000000, -0.0050758200000000 ] - [ -0.0058579100000000, 0.0001587300000000, -0.0050758200000000 ] - [ -0.0058583900000000, -0.0000417800000000, -0.0047276400000000 ] - [ -0.0058583900000000, 0.0000417800000000, -0.0047276400000000 ] - [ 0.0116774400000000, 0.0000819700000000, -0.0079122400000000 ] - [ 0.0116774400000000, -0.0000819700000000, -0.0079122400000000 ] - [ 0.0118712400000000, 0.0000137700000000, -0.0078857600000000 ] - [ 0.0118712400000000, -0.0000137700000000, -0.0078857600000000 ] - [ -0.0120564500000000, 0.0000000000000000, -0.0076700300000000 ] - [ -0.0119290200000000, 0.0000000000000000, -0.0078886800000000 ] - [ -0.0137868900000000, 0.0000000000000000, -0.0088887100000000 ] - [ -0.0119309700000000, 0.0000000000000000, -0.0078924300000000 ] - [ -0.0126059200000000, 0.0000000000000000, 0.0076937300000000 ] - [ -0.0119208500000000, 0.0000000000000000, 0.0078940300000000 ] - [ -0.0135843100000000, 0.0000000000000000, 0.0104869800000000 ] - [ -0.0119369700000000, 0.0000000000000000, 0.0078935900000000 ] - [ 0.0123490600000000, -0.0000458300000000, 0.0079880100000000 ] - [ 0.0123490600000000, 0.0000458300000000, 0.0079880100000000 ] - [ 0.0120189600000000, 0.0000592400000000, 0.0079476800000000 ] - [ 0.0120189600000000, -0.0000592400000000, 0.0079476800000000 ] - [ 0.0079914500000000, 0.0073253200000000, 0.0063529100000000 ] - [ 0.0081423800000000, 0.0072566100000000, 0.0063120200000000 ] - [ 0.0077249900000000, 0.0076496200000000, 0.0063970400000000 ] - [ 0.0080501200000000, 0.0072183700000000, 0.0063252800000000 ] - [ -0.0087717200000000, -0.0071475500000000, 0.0065931200000000 ] - [ -0.0081740600000000, -0.0072990700000000, 0.0063341900000000 ] - [ -0.0083033900000000, -0.0071903700000000, 0.0062238400000000 ] - [ -0.0081621200000000, -0.0072945000000000, 0.0063179600000000 ] - [ -0.0132213700000000, 0.0124093200000000, -0.0071593700000000 ] - [ -0.0081223300000000, 0.0072317300000000, -0.0063127100000000 ] - [ -0.0080541300000000, 0.0076382200000000, -0.0061359700000000 ] - [ -0.0081576700000000, 0.0072402400000000, -0.0063017500000000 ] - [ 0.0082453800000000, -0.0072835300000000, -0.0062908000000000 ] - [ 0.0087345800000000, -0.0076193400000000, -0.0062031300000000 ] - [ 0.0082111600000000, -0.0072840700000000, -0.0062959500000000 ] - [ 0.0088302300000000, -0.0074008400000000, -0.0063103100000000 ] - [ -0.0132213700000000, -0.0124093200000000, -0.0071593700000000 ] - [ -0.0081223300000000, -0.0072317300000000, -0.0063127100000000 ] - [ -0.0080541300000000, -0.0076382200000000, -0.0061359700000000 ] - [ -0.0081576700000000, -0.0072402400000000, -0.0063017500000000 ] - [ 0.0087345800000000, 0.0076193400000000, -0.0062031300000000 ] - [ 0.0082453800000000, 0.0072835300000000, -0.0062908000000000 ] - [ 0.0088302300000000, 0.0074008400000000, -0.0063103100000000 ] - [ 0.0082111600000000, 0.0072840700000000, -0.0062959500000000 ] - [ 0.0081423800000000, -0.0072566100000000, 0.0063120200000000 ] - [ 0.0079914500000000, -0.0073253200000000, 0.0063529100000000 ] - [ 0.0080501200000000, -0.0072183700000000, 0.0063252800000000 ] - [ 0.0077249900000000, -0.0076496200000000, 0.0063970400000000 ] - [ -0.0087717200000000, 0.0071475500000000, 0.0065931200000000 ] - [ -0.0081740600000000, 0.0072990700000000, 0.0063341900000000 ] - [ -0.0083033900000000, 0.0071903700000000, 0.0062238400000000 ] - [ -0.0081621200000000, 0.0072945000000000, 0.0063179600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0041067600000000, 0.0001585300000000, -0.0015652400000000 ] - [ 0.0041061900000000, -0.0001199500000000, -0.0015655300000000 ] - [ 0.0041072400000000, 0.0006557700000000, -0.0015648500000000 ] - [ 0.0041061800000000, -0.0001485400000000, -0.0015655000000000 ] - [ -0.0039835700000000, -0.0000745600000000, -0.0016208500000000 ] - [ -0.0042288000000000, -0.0000743100000000, -0.0015103600000000 ] - [ -0.0038229200000000, -0.0001931300000000, -0.0015141500000000 ] - [ -0.0043897400000000, -0.0001930700000000, -0.0016169200000000 ] - [ 0.0041095900000000, 0.0005591300000000, 0.0015561900000000 ] - [ 0.0041060700000000, -0.0001793200000000, 0.0015655000000000 ] - [ 0.0041055200000000, 0.0005353000000000, 0.0015686500000000 ] - [ 0.0041061100000000, -0.0001784200000000, 0.0015655400000000 ] - [ -0.0042488000000000, -0.0004158800000000, 0.0016686600000000 ] - [ -0.0039627500000000, -0.0004168400000000, 0.0014625200000000 ] - [ -0.0041944000000000, -0.0000118100000000, 0.0015554500000000 ] - [ -0.0040176200000000, -0.0000122100000000, 0.0015755800000000 ] - [ 0.0026085900000000, 0.0043385500000000, 0.0009195400000000 ] - [ 0.0000748900000000, -0.0001716100000000, -0.0000023800000000 ] - [ -0.0001309900000000, 0.0001454500000000, -0.0000260600000000 ] - [ 0.0000941500000000, -0.0001398500000000, -0.0000103400000000 ] - [ 0.0002211800000000, 0.0001445300000000, 0.0004204000000000 ] - [ -0.0000417700000000, -0.0001369200000000, -0.0000065500000000 ] - [ 0.0000926300000000, 0.0001358100000000, -0.0001101100000000 ] - [ -0.0000405900000000, -0.0001285200000000, 0.0000150100000000 ] - [ -0.0027147500000000, 0.0044480600000000, -0.0009501800000000 ] - [ -0.0000750700000000, -0.0001714200000000, 0.0000024100000000 ] - [ 0.0001308500000000, 0.0001459400000000, 0.0000263300000000 ] - [ -0.0000942700000000, -0.0001399500000000, 0.0000103400000000 ] - [ -0.0002194900000000, 0.0001451000000000, -0.0004202800000000 ] - [ 0.0000418800000000, -0.0001369500000000, 0.0000064700000000 ] - [ -0.0000909400000000, 0.0001375400000000, 0.0001100100000000 ] - [ 0.0000407200000000, -0.0001285000000000, -0.0000149400000000 ] - [ -0.0036467800000000, 0.0030590500000000, -0.0003915400000000 ] - [ -0.0035652000000000, 0.0034901000000000, 0.0004203400000000 ] - [ -0.0047033500000000, 0.0037710200000000, 0.0009850900000000 ] - [ -0.0036457700000000, 0.0035108700000000, 0.0003054600000000 ] - [ -0.0009541600000000, -0.0000251000000000, -0.0008921700000000 ] - [ -0.0010518700000000, -0.0000252100000000, -0.0006796200000000 ] - [ -0.0008895400000000, -0.0001125900000000, -0.0007339200000000 ] - [ -0.0011162800000000, -0.0001125500000000, -0.0008374700000000 ] - [ -0.0037378100000000, -0.0040295200000000, -0.0004017000000000 ] - [ -0.0037746100000000, -0.0038308100000000, -0.0002863800000000 ] - [ -0.0037795800000000, -0.0039476800000000, -0.0003493600000000 ] - [ -0.0037406100000000, -0.0038266800000000, -0.0003374700000000 ] - [ 0.0036570500000000, 0.0041773000000000, -0.0002247500000000 ] - [ 0.0037613000000000, 0.0036772400000000, -0.0003399100000000 ] - [ 0.0038259800000000, 0.0042621100000000, -0.0003823700000000 ] - [ 0.0037283500000000, 0.0036535400000000, -0.0002980000000000 ] - [ -0.0039553500000000, -0.0041990100000000, 0.0002489300000000 ] - [ -0.0038784900000000, -0.0046308700000000, 0.0010621000000000 ] - [ -0.0038744900000000, -0.0041780300000000, 0.0003640000000000 ] - [ -0.0028176100000000, -0.0039192600000000, -0.0003160600000000 ] - [ 0.0039413600000000, 0.0043221900000000, 0.0005001800000000 ] - [ 0.0036871300000000, 0.0035301800000000, 0.0002741700000000 ] - [ -0.0002130600000000, 0.0108441700000000, 0.0054082900000000 ] - [ 0.0036848100000000, 0.0035227900000000, 0.0002692600000000 ] - [ 0.0038631900000000, -0.0035114200000000, -0.0004460900000000 ] - [ 0.0037587000000000, -0.0040118200000000, -0.0003300000000000 ] - [ 0.0036955200000000, -0.0034299700000000, -0.0002847200000000 ] - [ 0.0037915600000000, -0.0040355100000000, -0.0003718900000000 ] - [ -0.0037454200000000, 0.0038581200000000, -0.0003837300000000 ] - [ -0.0037823700000000, 0.0036598500000000, -0.0002684800000000 ] - [ -0.0037794100000000, 0.0038621700000000, -0.0003321400000000 ] - [ -0.0037407700000000, 0.0037414300000000, -0.0003206000000000 ] - [ -0.0010331500000000, -0.0001800500000000, 0.0009916200000000 ] - [ -0.0009743600000000, -0.0001795600000000, 0.0005804200000000 ] - [ -0.0012073900000000, -0.0007843900000000, 0.0006882100000000 ] - [ -0.0007998000000000, -0.0007842200000000, 0.0008849300000000 ] - [ 0.0009582800000000, 0.0019750400000000, 0.0007546500000000 ] - [ 0.0010030800000000, -0.0003400000000000, 0.0007857800000000 ] - [ 0.0010016500000000, 0.0003708800000000, 0.0007827100000000 ] - [ 0.0010030000000000, -0.0002985100000000, 0.0007858100000000 ] - [ 0.0010034300000000, 0.0004451300000000, -0.0007872800000000 ] - [ 0.0010035500000000, -0.0002128400000000, -0.0007858200000000 ] - [ 0.0010041600000000, 0.0003070800000000, -0.0007858000000000 ] - [ 0.0010035000000000, -0.0001875600000000, -0.0007858300000000 ] - [ 0.0035768700000000, -0.0033649400000000, 0.0001701400000000 ] - [ 0.0038331400000000, -0.0041589200000000, 0.0003956900000000 ] - [ 0.0079374300000000, 0.0032816000000000, -0.0049547600000000 ] - [ 0.0038357100000000, -0.0041663600000000, 0.0004009900000000 ] - [ 0.0060069900000000, -0.0329728700000000, -0.0045671100000000 ] - [ 0.0060784800000000, 0.0003251000000000, -0.0048508300000000 ] - [ 0.0060791200000000, -0.0004678200000000, -0.0048505200000000 ] - [ 0.0060785100000000, 0.0003037300000000, -0.0048507200000000 ] - [ 0.0060779900000000, -0.0004376000000000, 0.0048517600000000 ] - [ 0.0060784500000000, 0.0001834700000000, 0.0048511500000000 ] - [ 0.0060760200000000, -0.0002249700000000, 0.0048508900000000 ] - [ 0.0060782500000000, 0.0001885500000000, 0.0048510300000000 ] - [ -0.0061424500000000, 0.0000361100000000, 0.0048859200000000 ] - [ -0.0060144000000000, 0.0000360000000000, 0.0048155500000000 ] - [ -0.0062925100000000, 0.0002239100000000, 0.0049109200000000 ] - [ -0.0058654500000000, 0.0002232200000000, 0.0047907600000000 ] - [ -0.0060362000000000, 0.0002409300000000, -0.0046914600000000 ] - [ -0.0061203300000000, 0.0002412900000000, -0.0050108300000000 ] - [ -0.0059201700000000, 0.0002406900000000, -0.0050369700000000 ] - [ -0.0062371800000000, 0.0002415100000000, -0.0046658400000000 ] - [ 0.0120235300000000, 0.0001251500000000, -0.0078336200000000 ] - [ 0.0118420800000000, 0.0001249300000000, -0.0079528100000000 ] - [ 0.0119626200000000, 0.0000457200000000, -0.0079552800000000 ] - [ 0.0119026800000000, 0.0000456400000000, -0.0078314200000000 ] - [ -0.0119324300000000, -0.0002479200000000, -0.0078933800000000 ] - [ -0.0119327800000000, 0.0001680200000000, -0.0078932800000000 ] - [ -0.0119357300000000, -0.0007680300000000, -0.0078941100000000 ] - [ -0.0119328100000000, 0.0001900400000000, -0.0078933100000000 ] - [ -0.0119357600000000, -0.0008137900000000, 0.0078922700000000 ] - [ -0.0119327600000000, 0.0002758000000000, 0.0078933200000000 ] - [ -0.0119376000000000, -0.0007830200000000, 0.0078995100000000 ] - [ -0.0119330000000000, 0.0002824300000000, 0.0078932700000000 ] - [ 0.0119918300000000, 0.0004606000000000, 0.0081076900000000 ] - [ 0.0118751900000000, 0.0004614800000000, 0.0076792400000000 ] - [ 0.0120851100000000, 0.0004647100000000, 0.0074169300000000 ] - [ 0.0117809900000000, 0.0004630900000000, 0.0083699500000000 ] - [ 0.0081803000000000, 0.0071804300000000, 0.0063606500000000 ] - [ 0.0081555400000000, 0.0074177800000000, 0.0063254800000000 ] - [ 0.0084420800000000, 0.0070979400000000, 0.0060427200000000 ] - [ 0.0081942600000000, 0.0074858800000000, 0.0063710100000000 ] - [ -0.0084867500000000, -0.0075898700000000, 0.0065518400000000 ] - [ -0.0081454600000000, -0.0070526100000000, 0.0062591300000000 ] - [ -0.0082581600000000, -0.0075030500000000, 0.0062595000000000 ] - [ -0.0081276800000000, -0.0070878900000000, 0.0063074000000000 ] - [ -0.0133104500000000, 0.0099295600000000, -0.0074066000000000 ] - [ -0.0081125000000000, 0.0076769200000000, -0.0063566100000000 ] - [ -0.0083093500000000, 0.0069286300000000, -0.0062107100000000 ] - [ -0.0081416800000000, 0.0076067700000000, -0.0063674600000000 ] - [ 0.0081344600000000, -0.0068969700000000, -0.0063028600000000 ] - [ 0.0081083300000000, -0.0071623200000000, -0.0066969400000000 ] - [ 0.0081775800000000, -0.0068269800000000, -0.0062810000000000 ] - [ 0.0075020700000000, -0.0052520900000000, -0.0037376500000000 ] - [ -0.0029905700000000, -0.0046315100000000, -0.0052173500000000 ] - [ -0.0082220200000000, -0.0068799700000000, -0.0062749000000000 ] - [ -0.0080246800000000, -0.0076300500000000, -0.0064191700000000 ] - [ -0.0081932800000000, -0.0069499700000000, -0.0062638200000000 ] - [ 0.0082287900000000, 0.0073960700000000, -0.0059314800000000 ] - [ 0.0082003400000000, 0.0076601500000000, -0.0063281300000000 ] - [ 0.0088294000000000, 0.0093111300000000, -0.0089109400000000 ] - [ 0.0081575500000000, 0.0077303300000000, -0.0063503700000000 ] - [ 0.0081790600000000, -0.0071389600000000, 0.0063059800000000 ] - [ 0.0081541600000000, -0.0073763600000000, 0.0062709400000000 ] - [ 0.0081402400000000, -0.0070704700000000, 0.0062602700000000 ] - [ 0.0078906500000000, -0.0074589100000000, 0.0065891600000000 ] - [ -0.0078485600000000, 0.0069672300000000, 0.0060808700000000 ] - [ -0.0081896000000000, 0.0075043400000000, 0.0063722900000000 ] - [ -0.0080769800000000, 0.0070534300000000, 0.0063708000000000 ] - [ -0.0082069800000000, 0.0074688300000000, 0.0063239800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0039286300000000, 0.0000000000000000, -0.0019556800000000 ] - [ 0.0041289200000000, 0.0000000000000000, -0.0015793300000000 ] - [ 0.0041247700000000, 0.0000000000000000, -0.0011760900000000 ] - [ 0.0041134100000000, 0.0000000000000000, -0.0015492900000000 ] - [ -0.0040678500000000, -0.0001408500000000, -0.0015587000000000 ] - [ -0.0040678500000000, 0.0001408500000000, -0.0015587000000000 ] - [ -0.0043403600000000, 0.0001711500000000, -0.0016006400000000 ] - [ -0.0043403600000000, -0.0001711500000000, -0.0016006400000000 ] - [ 0.0026360100000000, 0.0000000000000000, 0.0051061800000000 ] - [ 0.0040961500000000, 0.0000000000000000, 0.0015686200000000 ] - [ 0.0036799100000000, 0.0000000000000000, 0.0009425000000000 ] - [ 0.0040692000000000, 0.0000000000000000, 0.0015594300000000 ] - [ -0.0041253000000000, -0.0000791100000000, 0.0016256600000000 ] - [ -0.0041253000000000, 0.0000791100000000, 0.0016256600000000 ] - [ -0.0040625300000000, 0.0000007300000000, 0.0015010900000000 ] - [ -0.0040625300000000, -0.0000007300000000, 0.0015010900000000 ] - [ 0.0007526200000000, 0.0010883000000000, 0.0008030200000000 ] - [ -0.0000171300000000, -0.0000207300000000, 0.0000312900000000 ] - [ 0.0000173800000000, 0.0000536800000000, -0.0002241500000000 ] - [ -0.0000436200000000, 0.0000237000000000, -0.0000235700000000 ] - [ -0.0001545100000000, 0.0002571400000000, 0.0000157200000000 ] - [ 0.0000041300000000, -0.0000391200000000, -0.0000027000000000 ] - [ 0.0001973900000000, -0.0003220300000000, -0.0000494100000000 ] - [ 0.0000386700000000, 0.0000243800000000, -0.0000008800000000 ] - [ 0.0007526200000000, -0.0010883000000000, 0.0008030200000000 ] - [ -0.0000171300000000, 0.0000207300000000, 0.0000312900000000 ] - [ 0.0000173800000000, -0.0000536800000000, -0.0002241500000000 ] - [ -0.0000436200000000, -0.0000237000000000, -0.0000235700000000 ] - [ -0.0001545100000000, -0.0002571400000000, 0.0000157200000000 ] - [ 0.0000041300000000, 0.0000391200000000, -0.0000027000000000 ] - [ 0.0001973900000000, 0.0003220300000000, -0.0000494100000000 ] - [ 0.0000386700000000, -0.0000243800000000, -0.0000008800000000 ] - [ -0.0040202500000000, 0.0032973900000000, 0.0004033900000000 ] - [ -0.0037213000000000, 0.0039399100000000, 0.0003429600000000 ] - [ -0.0030159100000000, 0.0039943300000000, -0.0003224800000000 ] - [ -0.0037560200000000, 0.0037468200000000, 0.0002902300000000 ] - [ -0.0010330300000000, -0.0000707300000000, -0.0008253400000000 ] - [ -0.0010330300000000, 0.0000707300000000, -0.0008253400000000 ] - [ -0.0009656700000000, 0.0000110700000000, -0.0007662100000000 ] - [ -0.0009656700000000, -0.0000110700000000, -0.0007662100000000 ] - [ -0.0037856200000000, -0.0038904200000000, -0.0002845500000000 ] - [ -0.0036181200000000, -0.0036667500000000, -0.0000471500000000 ] - [ -0.0037491800000000, -0.0038514200000000, -0.0003928700000000 ] - [ -0.0038408200000000, -0.0038966800000000, -0.0004929100000000 ] - [ 0.0038448100000000, 0.0037851500000000, -0.0005745900000000 ] - [ 0.0037523600000000, 0.0038353900000000, -0.0003459200000000 ] - [ 0.0038139800000000, 0.0036162800000000, -0.0003045300000000 ] - [ 0.0037557700000000, 0.0038363700000000, -0.0003109700000000 ] - [ -0.0037213000000000, -0.0039399100000000, 0.0003429600000000 ] - [ -0.0040202500000000, -0.0032973900000000, 0.0004033900000000 ] - [ -0.0037560200000000, -0.0037468200000000, 0.0002902300000000 ] - [ -0.0030159100000000, -0.0039943300000000, -0.0003224800000000 ] - [ 0.0039172000000000, 0.0041706700000000, -0.0005640000000000 ] - [ 0.0037476300000000, 0.0038472700000000, 0.0002635100000000 ] - [ -0.0015647400000000, 0.0100412300000000, 0.0085124400000000 ] - [ 0.0038221000000000, 0.0038641700000000, 0.0004498600000000 ] - [ 0.0038448100000000, -0.0037851500000000, -0.0005745900000000 ] - [ 0.0037523600000000, -0.0038353900000000, -0.0003459200000000 ] - [ 0.0038139800000000, -0.0036162800000000, -0.0003045300000000 ] - [ 0.0037557700000000, -0.0038363700000000, -0.0003109700000000 ] - [ -0.0036181200000000, 0.0036667500000000, -0.0000471500000000 ] - [ -0.0037856200000000, 0.0038904200000000, -0.0002845500000000 ] - [ -0.0038408200000000, 0.0038966800000000, -0.0004929100000000 ] - [ -0.0037491800000000, 0.0038514200000000, -0.0003928700000000 ] - [ -0.0011703100000000, -0.0006143300000000, 0.0002979300000000 ] - [ -0.0011703100000000, 0.0006143300000000, 0.0002979300000000 ] - [ -0.0007027900000000, 0.0006586300000000, 0.0014080500000000 ] - [ -0.0007027900000000, -0.0006586300000000, 0.0014080500000000 ] - [ 0.0096715900000000, 0.0000000000000000, 0.0094662200000000 ] - [ 0.0010339900000000, 0.0000000000000000, 0.0007701800000000 ] - [ 0.0005003200000000, 0.0000000000000000, -0.0003995000000000 ] - [ 0.0009894200000000, 0.0000000000000000, 0.0007791400000000 ] - [ 0.0012342300000000, 0.0000000000000000, -0.0003572400000000 ] - [ 0.0010092100000000, 0.0000000000000000, -0.0007631200000000 ] - [ 0.0012259300000000, 0.0000000000000000, -0.0011751000000000 ] - [ 0.0009970700000000, 0.0000000000000000, -0.0008115700000000 ] - [ 0.0039172000000000, -0.0041706700000000, -0.0005640000000000 ] - [ 0.0037476300000000, -0.0038472700000000, 0.0002635100000000 ] - [ -0.0015647400000000, -0.0100412300000000, 0.0085124400000000 ] - [ 0.0038221000000000, -0.0038641700000000, 0.0004498600000000 ] - [ 0.0079086500000000, 0.0000000000000000, -0.0397346800000000 ] - [ 0.0060696000000000, 0.0000000000000000, -0.0049110900000000 ] - [ 0.0060593400000000, 0.0000000000000000, -0.0041471400000000 ] - [ 0.0060700000000000, 0.0000000000000000, -0.0047899900000000 ] - [ 0.0060898500000000, 0.0000000000000000, 0.0047514200000000 ] - [ 0.0060790800000000, 0.0000000000000000, 0.0048523100000000 ] - [ 0.0057695800000000, 0.0000000000000000, 0.0053233100000000 ] - [ 0.0060707500000000, 0.0000000000000000, 0.0048412900000000 ] - [ -0.0060634600000000, 0.0000344300000000, 0.0049542600000000 ] - [ -0.0060634600000000, -0.0000344300000000, 0.0049542600000000 ] - [ -0.0060506500000000, 0.0000593200000000, 0.0047251900000000 ] - [ -0.0060506500000000, -0.0000593200000000, 0.0047251900000000 ] - [ -0.0059539400000000, 0.0001860600000000, -0.0048418300000000 ] - [ -0.0059539400000000, -0.0001860600000000, -0.0048418300000000 ] - [ -0.0063033200000000, -0.0001593700000000, -0.0048399800000000 ] - [ -0.0063033200000000, 0.0001593700000000, -0.0048399800000000 ] - [ 0.0118838400000000, 0.0001358500000000, -0.0079056100000000 ] - [ 0.0118838400000000, -0.0001358500000000, -0.0079056100000000 ] - [ 0.0119072100000000, -0.0000233400000000, -0.0078558300000000 ] - [ 0.0119072100000000, 0.0000233400000000, -0.0078558300000000 ] - [ -0.0121012900000000, 0.0000000000000000, -0.0075178000000000 ] - [ -0.0119153700000000, 0.0000000000000000, -0.0078731300000000 ] - [ -0.0111263800000000, 0.0000000000000000, -0.0079644900000000 ] - [ -0.0119269300000000, 0.0000000000000000, -0.0079113700000000 ] - [ -0.0096465800000000, 0.0000000000000000, 0.0095866500000000 ] - [ -0.0119341900000000, 0.0000000000000000, 0.0079299900000000 ] - [ -0.0148615500000000, 0.0000000000000000, 0.0103278400000000 ] - [ -0.0119869600000000, 0.0000000000000000, 0.0078692300000000 ] - [ 0.0119504300000000, 0.0001397400000000, 0.0076597700000000 ] - [ 0.0119504300000000, -0.0001397400000000, 0.0076597700000000 ] - [ 0.0119127800000000, -0.0001895500000000, 0.0086820000000000 ] - [ 0.0119127800000000, 0.0001895500000000, 0.0086820000000000 ] - [ 0.0081542800000000, 0.0073821600000000, 0.0064601900000000 ] - [ 0.0081684400000000, 0.0072508200000000, 0.0063400200000000 ] - [ 0.0081695300000000, 0.0071100900000000, 0.0061950200000000 ] - [ 0.0081609300000000, 0.0072642500000000, 0.0062828800000000 ] - [ -0.0085729300000000, -0.0071505300000000, 0.0062772800000000 ] - [ -0.0081604400000000, -0.0073098300000000, 0.0063124400000000 ] - [ -0.0081344500000000, -0.0073644600000000, 0.0064160900000000 ] - [ -0.0081449900000000, -0.0072663300000000, 0.0063305000000000 ] - [ -0.0076297500000000, 0.0065592800000000, -0.0075876800000000 ] - [ -0.0081809100000000, 0.0073362900000000, -0.0063569900000000 ] - [ -0.0082104600000000, 0.0073022600000000, -0.0056577900000000 ] - [ -0.0081764700000000, 0.0072463500000000, -0.0062723000000000 ] - [ 0.0081660900000000, -0.0072344400000000, -0.0061739700000000 ] - [ 0.0084082600000000, -0.0080871800000000, -0.0060377800000000 ] - [ 0.0081491400000000, -0.0074798400000000, -0.0063548600000000 ] - [ 0.0076136800000000, -0.0045719500000000, -0.0045334500000000 ] - [ -0.0076297500000000, -0.0065592800000000, -0.0075876800000000 ] - [ -0.0081809100000000, -0.0073362900000000, -0.0063569900000000 ] - [ -0.0082104600000000, -0.0073022600000000, -0.0056577900000000 ] - [ -0.0081764700000000, -0.0072463500000000, -0.0062723000000000 ] - [ 0.0084082600000000, 0.0080871800000000, -0.0060377800000000 ] - [ 0.0081660900000000, 0.0072344400000000, -0.0061739700000000 ] - [ 0.0076136800000000, 0.0045719500000000, -0.0045334500000000 ] - [ 0.0081491400000000, 0.0074798400000000, -0.0063548600000000 ] - [ 0.0081684400000000, -0.0072508200000000, 0.0063400200000000 ] - [ 0.0081542800000000, -0.0073821600000000, 0.0064601900000000 ] - [ 0.0081609300000000, -0.0072642500000000, 0.0062828800000000 ] - [ 0.0081695300000000, -0.0071100900000000, 0.0061950200000000 ] - [ -0.0085729300000000, 0.0071505300000000, 0.0062772800000000 ] - [ -0.0081604400000000, 0.0073098300000000, 0.0063124400000000 ] - [ -0.0081344500000000, 0.0073644600000000, 0.0064160900000000 ] - [ -0.0081449900000000, 0.0072663300000000, 0.0063305000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0042840900000000, 0.0000000000000000, -0.0011761900000000 ] - [ 0.0040838600000000, 0.0000000000000000, -0.0015530800000000 ] - [ 0.0040911000000000, 0.0000000000000000, -0.0019580300000000 ] - [ 0.0041001700000000, 0.0000000000000000, -0.0015828700000000 ] - [ -0.0041450600000000, 0.0001403800000000, -0.0015726900000000 ] - [ -0.0041450600000000, -0.0001403800000000, -0.0015726900000000 ] - [ -0.0038724100000000, -0.0001711200000000, -0.0015316700000000 ] - [ -0.0038724100000000, 0.0001711200000000, -0.0015316700000000 ] - [ 0.0054979300000000, 0.0000000000000000, -0.0018205100000000 ] - [ 0.0041170200000000, 0.0000000000000000, 0.0015634500000000 ] - [ 0.0045300200000000, 0.0000000000000000, 0.0021833800000000 ] - [ 0.0041449100000000, 0.0000000000000000, 0.0015725500000000 ] - [ -0.0040864700000000, 0.0000824700000000, 0.0015056700000000 ] - [ -0.0040864700000000, -0.0000824700000000, 0.0015056700000000 ] - [ -0.0041509400000000, -0.0000012100000000, 0.0016307200000000 ] - [ -0.0041509400000000, 0.0000012100000000, 0.0016307200000000 ] - [ -0.0007440900000000, -0.0010746700000000, -0.0007919200000000 ] - [ 0.0000172100000000, 0.0000208000000000, -0.0000316900000000 ] - [ -0.0000168900000000, -0.0000531700000000, 0.0002237600000000 ] - [ 0.0000437500000000, -0.0000236200000000, 0.0000235800000000 ] - [ 0.0001562400000000, -0.0002570800000000, -0.0000119500000000 ] - [ -0.0000042000000000, 0.0000391500000000, 0.0000025200000000 ] - [ -0.0001973900000000, 0.0003226100000000, 0.0000489700000000 ] - [ -0.0000389300000000, -0.0000249000000000, 0.0000010000000000 ] - [ -0.0007440900000000, 0.0010746700000000, -0.0007919200000000 ] - [ 0.0000172100000000, -0.0000208000000000, -0.0000316900000000 ] - [ -0.0000168900000000, 0.0000531700000000, 0.0002237600000000 ] - [ 0.0000437500000000, 0.0000236200000000, 0.0000235800000000 ] - [ 0.0001562400000000, 0.0002570800000000, -0.0000119500000000 ] - [ -0.0000042000000000, -0.0000391500000000, 0.0000025200000000 ] - [ -0.0001973900000000, -0.0003226100000000, 0.0000489700000000 ] - [ -0.0000389300000000, 0.0000249000000000, 0.0000010000000000 ] - [ -0.0035072000000000, 0.0043937300000000, 0.0002728500000000 ] - [ -0.0037989900000000, 0.0037488300000000, 0.0003278500000000 ] - [ -0.0045061700000000, 0.0036961500000000, 0.0009898500000000 ] - [ -0.0037660800000000, 0.0039437100000000, 0.0003771700000000 ] - [ -0.0009716700000000, 0.0000714000000000, -0.0007464600000000 ] - [ -0.0009716700000000, -0.0000714000000000, -0.0007464600000000 ] - [ -0.0010392800000000, -0.0000095400000000, -0.0008083400000000 ] - [ -0.0010392800000000, 0.0000095400000000, -0.0008083400000000 ] - [ -0.0037361600000000, -0.0037987600000000, -0.0003846600000000 ] - [ -0.0039022500000000, -0.0040223100000000, -0.0006198700000000 ] - [ -0.0037717000000000, -0.0038373400000000, -0.0002761400000000 ] - [ -0.0036798400000000, -0.0037932300000000, -0.0001756200000000 ] - [ 0.0036769400000000, 0.0039050300000000, -0.0000935200000000 ] - [ 0.0037684400000000, 0.0038543400000000, -0.0003213700000000 ] - [ 0.0037067900000000, 0.0040747600000000, -0.0003661200000000 ] - [ 0.0037647600000000, 0.0038542900000000, -0.0003603100000000 ] - [ -0.0037989900000000, -0.0037488300000000, 0.0003278500000000 ] - [ -0.0035072000000000, -0.0043937300000000, 0.0002728500000000 ] - [ -0.0037660800000000, -0.0039437100000000, 0.0003771700000000 ] - [ -0.0045061700000000, -0.0036961500000000, 0.0009898500000000 ] - [ 0.0036039000000000, 0.0035198200000000, 0.0012302000000000 ] - [ 0.0037733800000000, 0.0038418700000000, 0.0004043800000000 ] - [ 0.0093028200000000, -0.0025665400000000, -0.0079767000000000 ] - [ 0.0036991000000000, 0.0038258700000000, 0.0002200900000000 ] - [ 0.0036769400000000, -0.0039050300000000, -0.0000935200000000 ] - [ 0.0037684400000000, -0.0038543400000000, -0.0003213700000000 ] - [ 0.0037067900000000, -0.0040747600000000, -0.0003661200000000 ] - [ 0.0037647600000000, -0.0038542900000000, -0.0003603100000000 ] - [ -0.0039022500000000, 0.0040223100000000, -0.0006198700000000 ] - [ -0.0037361600000000, 0.0037987600000000, -0.0003846600000000 ] - [ -0.0036798400000000, 0.0037932300000000, -0.0001756200000000 ] - [ -0.0037717000000000, 0.0038373400000000, -0.0002761400000000 ] - [ -0.0008382100000000, 0.0006109700000000, 0.0012746400000000 ] - [ -0.0008382100000000, -0.0006109700000000, 0.0012746400000000 ] - [ -0.0013045500000000, -0.0006595700000000, 0.0001627800000000 ] - [ -0.0013045500000000, 0.0006595700000000, 0.0001627800000000 ] - [ -0.0073768400000000, 0.0000000000000000, -0.0078373900000000 ] - [ 0.0009705700000000, 0.0000000000000000, 0.0008028700000000 ] - [ 0.0015050600000000, 0.0000000000000000, 0.0019735400000000 ] - [ 0.0010154700000000, 0.0000000000000000, 0.0007938200000000 ] - [ 0.0007701200000000, 0.0000000000000000, -0.0012166700000000 ] - [ 0.0009962300000000, 0.0000000000000000, -0.0008111700000000 ] - [ 0.0007792500000000, 0.0000000000000000, -0.0003993000000000 ] - [ 0.0010080200000000, 0.0000000000000000, -0.0007608000000000 ] - [ 0.0036039000000000, -0.0035198200000000, 0.0012302000000000 ] - [ 0.0037733800000000, -0.0038418700000000, 0.0004043800000000 ] - [ 0.0093028200000000, 0.0025665400000000, -0.0079767000000000 ] - [ 0.0036991000000000, -0.0038258700000000, 0.0002200900000000 ] - [ 0.0036076800000000, 0.0000000000000000, 0.0300958300000000 ] - [ 0.0060864500000000, 0.0000000000000000, -0.0047902800000000 ] - [ 0.0060970200000000, 0.0000000000000000, -0.0055523500000000 ] - [ 0.0060854000000000, 0.0000000000000000, -0.0049102500000000 ] - [ 0.0060633000000000, 0.0000000000000000, 0.0049504500000000 ] - [ 0.0060765900000000, 0.0000000000000000, 0.0048484300000000 ] - [ 0.0063879400000000, 0.0000000000000000, 0.0043787700000000 ] - [ 0.0060852600000000, 0.0000000000000000, 0.0048610500000000 ] - [ -0.0060924200000000, -0.0000349700000000, 0.0047460800000000 ] - [ -0.0060924200000000, 0.0000349700000000, 0.0047460800000000 ] - [ -0.0061051600000000, -0.0000603500000000, 0.0049758600000000 ] - [ -0.0061051600000000, 0.0000603500000000, 0.0049758600000000 ] - [ -0.0061995800000000, -0.0001855600000000, -0.0048612600000000 ] - [ -0.0061995800000000, 0.0001855600000000, -0.0048612600000000 ] - [ -0.0058516500000000, 0.0001594000000000, -0.0048596100000000 ] - [ -0.0058516500000000, -0.0001594000000000, -0.0048596100000000 ] - [ 0.0119822900000000, -0.0001357800000000, -0.0078821600000000 ] - [ 0.0119822900000000, 0.0001357800000000, -0.0078821600000000 ] - [ 0.0119591900000000, 0.0000227600000000, -0.0079303600000000 ] - [ 0.0119591900000000, -0.0000227600000000, -0.0079303600000000 ] - [ -0.0117681100000000, 0.0000000000000000, -0.0082683400000000 ] - [ -0.0119514800000000, 0.0000000000000000, -0.0079156500000000 ] - [ -0.0127481900000000, 0.0000000000000000, -0.0078177900000000 ] - [ -0.0119395700000000, 0.0000000000000000, -0.0078741700000000 ] - [ -0.0142019300000000, 0.0000000000000000, 0.0062255900000000 ] - [ -0.0119322900000000, 0.0000000000000000, 0.0078575200000000 ] - [ -0.0089736100000000, 0.0000000000000000, 0.0054380300000000 ] - [ -0.0118800100000000, 0.0000000000000000, 0.0079173100000000 ] - [ 0.0119168000000000, -0.0001411900000000, 0.0081253700000000 ] - [ 0.0119168000000000, 0.0001411900000000, 0.0081253700000000 ] - [ 0.0119551500000000, 0.0001912900000000, 0.0071064900000000 ] - [ 0.0119551500000000, -0.0001912900000000, 0.0071064900000000 ] - [ 0.0081791100000000, 0.0071749000000000, 0.0061699000000000 ] - [ 0.0081656900000000, 0.0073063500000000, 0.0062901000000000 ] - [ 0.0081617700000000, 0.0074462500000000, 0.0064371800000000 ] - [ 0.0081733100000000, 0.0072938300000000, 0.0063491500000000 ] - [ -0.0077629800000000, -0.0074052500000000, 0.0063512600000000 ] - [ -0.0081737600000000, -0.0072461400000000, 0.0063175100000000 ] - [ -0.0082004500000000, -0.0071909500000000, 0.0062148900000000 ] - [ -0.0081887300000000, -0.0072898000000000, 0.0063004400000000 ] - [ -0.0087261600000000, 0.0080189700000000, -0.0050502000000000 ] - [ -0.0081536400000000, 0.0072199300000000, -0.0062744100000000 ] - [ -0.0081237600000000, 0.0072535100000000, -0.0069711500000000 ] - [ -0.0081576500000000, 0.0073104700000000, -0.0063577700000000 ] - [ 0.0081685200000000, -0.0073211100000000, -0.0064568500000000 ] - [ 0.0079295900000000, -0.0064744700000000, -0.0065933600000000 ] - [ 0.0081851100000000, -0.0070752300000000, -0.0062753600000000 ] - [ 0.0087188300000000, -0.0100084500000000, -0.0081076500000000 ] - [ -0.0087261600000000, -0.0080189700000000, -0.0050502000000000 ] - [ -0.0081536400000000, -0.0072199300000000, -0.0062744100000000 ] - [ -0.0081237600000000, -0.0072535100000000, -0.0069711500000000 ] - [ -0.0081576500000000, -0.0073104700000000, -0.0063577700000000 ] - [ 0.0079295900000000, 0.0064744700000000, -0.0065933600000000 ] - [ 0.0081685200000000, 0.0073211100000000, -0.0064568500000000 ] - [ 0.0087188300000000, 0.0100084500000000, -0.0081076500000000 ] - [ 0.0081851100000000, 0.0070752300000000, -0.0062753600000000 ] - [ 0.0081656900000000, -0.0073063500000000, 0.0062901000000000 ] - [ 0.0081791100000000, -0.0071749000000000, 0.0061699000000000 ] - [ 0.0081733100000000, -0.0072938300000000, 0.0063491500000000 ] - [ 0.0081617700000000, -0.0074462500000000, 0.0064371800000000 ] - [ -0.0077629800000000, 0.0074052500000000, 0.0063512600000000 ] - [ -0.0081737600000000, 0.0072461400000000, 0.0063175100000000 ] - [ -0.0082004500000000, 0.0071909500000000, 0.0062148900000000 ] - [ -0.0081887300000000, 0.0072898000000000, 0.0063004400000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0041059500000000, -0.0000962100000000, -0.0015715800000000 ] - [ 0.0041059500000000, 0.0000962100000000, -0.0015715800000000 ] - [ 0.0041763100000000, -0.0000539600000000, -0.0015946000000000 ] - [ 0.0041763100000000, 0.0000539600000000, -0.0015946000000000 ] - [ -0.0049998300000000, 0.0000000000000000, -0.0016766400000000 ] - [ -0.0041764300000000, 0.0000000000000000, -0.0015811100000000 ] - [ -0.0043224900000000, 0.0000000000000000, -0.0013696100000000 ] - [ -0.0041451200000000, 0.0000000000000000, -0.0015657600000000 ] - [ 0.0038283600000000, 0.0001374000000000, 0.0014577800000000 ] - [ 0.0038283600000000, -0.0001374000000000, 0.0014577800000000 ] - [ 0.0040526200000000, -0.0000004800000000, 0.0015793400000000 ] - [ 0.0040526200000000, 0.0000004800000000, 0.0015793400000000 ] - [ -0.0026330300000000, 0.0000000000000000, 0.0025289300000000 ] - [ -0.0040721100000000, 0.0000000000000000, 0.0015751800000000 ] - [ -0.0041033500000000, 0.0000000000000000, 0.0018472100000000 ] - [ -0.0040806000000000, 0.0000000000000000, 0.0015666700000000 ] - [ -0.0000601300000000, 0.0000022400000000, 0.0000129700000000 ] - [ -0.0003892700000000, -0.0001643000000000, 0.0001332400000000 ] - [ -0.0000466000000000, -0.0000009700000000, -0.0000026200000000 ] - [ -0.0001912500000000, -0.0001244900000000, -0.0000053400000000 ] - [ 0.0000406800000000, -0.0000210000000000, -0.0000076400000000 ] - [ 0.0005909900000000, -0.0006591000000000, -0.0002524000000000 ] - [ 0.0000304000000000, -0.0000159400000000, 0.0000106900000000 ] - [ 0.0000141600000000, -0.0000105600000000, 0.0000354800000000 ] - [ -0.0003892700000000, 0.0001643000000000, 0.0001332400000000 ] - [ -0.0000601300000000, -0.0000022400000000, 0.0000129700000000 ] - [ -0.0001912500000000, 0.0001244900000000, -0.0000053400000000 ] - [ -0.0000466000000000, 0.0000009700000000, -0.0000026200000000 ] - [ 0.0005909900000000, 0.0006591000000000, -0.0002524000000000 ] - [ 0.0000406800000000, 0.0000210000000000, -0.0000076400000000 ] - [ 0.0000141600000000, 0.0000105600000000, 0.0000354800000000 ] - [ 0.0000304000000000, 0.0000159400000000, 0.0000106900000000 ] - [ -0.0041686500000000, 0.0037082500000000, 0.0001115300000000 ] - [ -0.0037711300000000, 0.0038677600000000, 0.0003547600000000 ] - [ -0.0038232700000000, 0.0038099200000000, 0.0003855600000000 ] - [ -0.0037783300000000, 0.0038677800000000, 0.0003559500000000 ] - [ 0.0060902000000000, 0.0000000000000000, 0.0113135300000000 ] - [ -0.0009780200000000, 0.0000000000000000, -0.0008219700000000 ] - [ -0.0000986400000000, 0.0000000000000000, -0.0006430300000000 ] - [ -0.0009784800000000, 0.0000000000000000, -0.0007746100000000 ] - [ 0.0080518900000000, 0.0075740800000000, -0.0085928400000000 ] - [ -0.0036739200000000, -0.0038270600000000, -0.0002614700000000 ] - [ -0.0030350400000000, -0.0044995000000000, -0.0003191500000000 ] - [ -0.0037144100000000, -0.0038397100000000, -0.0003334400000000 ] - [ 0.0038935400000000, 0.0038248400000000, -0.0003348700000000 ] - [ 0.0045472800000000, 0.0038020500000000, -0.0009232300000000 ] - [ 0.0038799200000000, 0.0038479200000000, -0.0002612500000000 ] - [ 0.0040579600000000, 0.0040059500000000, -0.0003923900000000 ] - [ -0.0041686500000000, -0.0037082500000000, 0.0001115300000000 ] - [ -0.0037711300000000, -0.0038677600000000, 0.0003547600000000 ] - [ -0.0038232700000000, -0.0038099200000000, 0.0003855600000000 ] - [ -0.0037783300000000, -0.0038677800000000, 0.0003559500000000 ] - [ 0.0036751200000000, 0.0037735000000000, 0.0003983500000000 ] - [ 0.0037267200000000, 0.0038952300000000, 0.0004033000000000 ] - [ 0.0037175500000000, 0.0038355600000000, 0.0003514200000000 ] - [ 0.0035388600000000, 0.0039565800000000, 0.0001017100000000 ] - [ 0.0045472800000000, -0.0038020500000000, -0.0009232300000000 ] - [ 0.0038935400000000, -0.0038248400000000, -0.0003348700000000 ] - [ 0.0040579600000000, -0.0040059500000000, -0.0003923900000000 ] - [ 0.0038799200000000, -0.0038479200000000, -0.0002612500000000 ] - [ 0.0080518900000000, -0.0075740800000000, -0.0085928400000000 ] - [ -0.0036739200000000, 0.0038270600000000, -0.0002614700000000 ] - [ -0.0030350400000000, 0.0044995000000000, -0.0003191500000000 ] - [ -0.0037144100000000, 0.0038397100000000, -0.0003334400000000 ] - [ -0.0018958100000000, 0.0000000000000000, 0.0010983000000000 ] - [ -0.0009927800000000, 0.0000000000000000, 0.0007772100000000 ] - [ -0.0010866000000000, 0.0000000000000000, 0.0007438700000000 ] - [ -0.0010026300000000, 0.0000000000000000, 0.0007817300000000 ] - [ 0.0008802200000000, -0.0002336200000000, 0.0008278700000000 ] - [ 0.0008802200000000, 0.0002336200000000, 0.0008278700000000 ] - [ 0.0009661700000000, -0.0000377700000000, 0.0007832300000000 ] - [ 0.0009661700000000, 0.0000377700000000, 0.0007832300000000 ] - [ 0.0016303400000000, 0.0006076300000000, -0.0004449600000000 ] - [ 0.0016303400000000, -0.0006076300000000, -0.0004449600000000 ] - [ 0.0011066800000000, 0.0000114100000000, -0.0008123700000000 ] - [ 0.0011066800000000, -0.0000114100000000, -0.0008123700000000 ] - [ 0.0037267200000000, -0.0038952300000000, 0.0004033000000000 ] - [ 0.0036751200000000, -0.0037735000000000, 0.0003983500000000 ] - [ 0.0035388600000000, -0.0039565800000000, 0.0001017100000000 ] - [ 0.0037175500000000, -0.0038355600000000, 0.0003514200000000 ] - [ 0.0063563200000000, 0.0000891300000000, -0.0049056700000000 ] - [ 0.0063563200000000, -0.0000891300000000, -0.0049056700000000 ] - [ 0.0061635200000000, 0.0000302100000000, -0.0048833600000000 ] - [ 0.0061635200000000, -0.0000302100000000, -0.0048833600000000 ] - [ 0.0056864700000000, 0.0000594100000000, 0.0048414800000000 ] - [ 0.0056864700000000, -0.0000594100000000, 0.0048414800000000 ] - [ 0.0060149700000000, 0.0001521100000000, 0.0048769600000000 ] - [ 0.0060149700000000, -0.0001521100000000, 0.0048769600000000 ] - [ -0.0054212900000000, 0.0000000000000000, 0.0071427600000000 ] - [ -0.0061136900000000, 0.0000000000000000, 0.0048566000000000 ] - [ -0.0044360300000000, 0.0000000000000000, 0.0018983900000000 ] - [ -0.0060965400000000, 0.0000000000000000, 0.0048028600000000 ] - [ -0.0042635300000000, 0.0000000000000000, -0.0056644400000000 ] - [ -0.0061029300000000, 0.0000000000000000, -0.0048640800000000 ] - [ -0.0059757500000000, 0.0000000000000000, -0.0046914900000000 ] - [ -0.0061044300000000, 0.0000000000000000, -0.0048756400000000 ] - [ -0.0278546300000000, 0.0000000000000000, -0.0008424100000000 ] - [ 0.0118462500000000, 0.0000000000000000, -0.0078829400000000 ] - [ 0.0116821700000000, 0.0000000000000000, -0.0080690500000000 ] - [ 0.0119049600000000, 0.0000000000000000, -0.0079041300000000 ] - [ -0.0120901500000000, 0.0000363000000000, -0.0077605200000000 ] - [ -0.0120901500000000, -0.0000363000000000, -0.0077605200000000 ] - [ -0.0120890700000000, -0.0000662100000000, -0.0080389800000000 ] - [ -0.0120890700000000, 0.0000662100000000, -0.0080389800000000 ] - [ -0.0118166200000000, 0.0001577100000000, 0.0078163500000000 ] - [ -0.0118166200000000, -0.0001577100000000, 0.0078163500000000 ] - [ -0.0119107900000000, 0.0000486500000000, 0.0079357600000000 ] - [ -0.0119107900000000, -0.0000486500000000, 0.0079357600000000 ] - [ 0.0122291300000000, 0.0000000000000000, 0.0080129300000000 ] - [ 0.0119673600000000, 0.0000000000000000, 0.0078920800000000 ] - [ 0.0122622700000000, 0.0000000000000000, 0.0077485200000000 ] - [ 0.0119615800000000, 0.0000000000000000, 0.0078948200000000 ] - [ 0.0073152800000000, 0.0081185500000000, 0.0052781300000000 ] - [ 0.0081306100000000, 0.0072614700000000, 0.0063208900000000 ] - [ 0.0073577400000000, 0.0070894500000000, 0.0061869900000000 ] - [ 0.0081256300000000, 0.0072774800000000, 0.0062921000000000 ] - [ -0.0063228300000000, -0.0105810100000000, 0.0065748100000000 ] - [ -0.0082894900000000, -0.0070212000000000, 0.0063212400000000 ] - [ -0.0084050200000000, -0.0074980900000000, 0.0063675300000000 ] - [ -0.0081909000000000, -0.0072194400000000, 0.0063085900000000 ] - [ -0.0081597200000000, 0.0073349000000000, -0.0063141700000000 ] - [ -0.0078309000000000, 0.0069187400000000, -0.0060532600000000 ] - [ -0.0081712900000000, 0.0073285900000000, -0.0063410100000000 ] - [ -0.0081166700000000, 0.0072400700000000, -0.0063648400000000 ] - [ 0.0086006000000000, -0.0076849600000000, -0.0063347000000000 ] - [ 0.0082350800000000, -0.0072572300000000, -0.0063056200000000 ] - [ 0.0083472100000000, -0.0072682000000000, -0.0063169700000000 ] - [ 0.0081957100000000, -0.0072691700000000, -0.0063220900000000 ] - [ -0.0078309000000000, -0.0069187400000000, -0.0060532600000000 ] - [ -0.0081597200000000, -0.0073349000000000, -0.0063141700000000 ] - [ -0.0081166700000000, -0.0072400700000000, -0.0063648400000000 ] - [ -0.0081712900000000, -0.0073285900000000, -0.0063410100000000 ] - [ 0.0086006000000000, 0.0076849600000000, -0.0063347000000000 ] - [ 0.0082350800000000, 0.0072572300000000, -0.0063056200000000 ] - [ 0.0083472100000000, 0.0072682000000000, -0.0063169700000000 ] - [ 0.0081957100000000, 0.0072691700000000, -0.0063220900000000 ] - [ 0.0073152800000000, -0.0081185500000000, 0.0052781300000000 ] - [ 0.0081306100000000, -0.0072614700000000, 0.0063208900000000 ] - [ 0.0073577400000000, -0.0070894500000000, 0.0061869900000000 ] - [ 0.0081256300000000, -0.0072774800000000, 0.0062921000000000 ] - [ -0.0082894900000000, 0.0070212000000000, 0.0063212400000000 ] - [ -0.0063228300000000, 0.0105810100000000, 0.0065748100000000 ] - [ -0.0081909000000000, 0.0072194400000000, 0.0063085900000000 ] - [ -0.0084050200000000, 0.0074980900000000, 0.0063675300000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0041088800000000, 0.0000945200000000, -0.0015646300000000 ] - [ 0.0041088800000000, -0.0000945200000000, -0.0015646300000000 ] - [ 0.0040391000000000, 0.0000531500000000, -0.0015408900000000 ] - [ 0.0040391000000000, -0.0000531500000000, -0.0015408900000000 ] - [ -0.0032198000000000, 0.0000000000000000, -0.0014598200000000 ] - [ -0.0040403400000000, 0.0000000000000000, -0.0015551100000000 ] - [ -0.0038918800000000, 0.0000000000000000, -0.0017680500000000 ] - [ -0.0040711800000000, 0.0000000000000000, -0.0015702900000000 ] - [ 0.0043881700000000, -0.0001369700000000, 0.0016778400000000 ] - [ 0.0043881700000000, 0.0001369700000000, 0.0016778400000000 ] - [ 0.0041644800000000, 0.0000001600000000, 0.0015569000000000 ] - [ 0.0041644800000000, -0.0000001600000000, 0.0015569000000000 ] - [ -0.0056240700000000, 0.0000000000000000, 0.0005561200000000 ] - [ -0.0041448300000000, 0.0000000000000000, 0.0015608200000000 ] - [ -0.0041154000000000, 0.0000000000000000, 0.0012869400000000 ] - [ -0.0041357400000000, 0.0000000000000000, 0.0015695500000000 ] - [ 0.0000604100000000, -0.0000018800000000, -0.0000130100000000 ] - [ 0.0003916000000000, 0.0001655600000000, -0.0001330500000000 ] - [ 0.0000469000000000, 0.0000004500000000, 0.0000025000000000 ] - [ 0.0001923800000000, 0.0001233400000000, 0.0000050800000000 ] - [ -0.0000407800000000, 0.0000207900000000, 0.0000072500000000 ] - [ -0.0006091900000000, 0.0006912000000000, 0.0002635600000000 ] - [ -0.0000306100000000, 0.0000161400000000, -0.0000108200000000 ] - [ -0.0000159800000000, 0.0000112800000000, -0.0000360500000000 ] - [ 0.0003916000000000, -0.0001655600000000, -0.0001330500000000 ] - [ 0.0000604100000000, 0.0000018800000000, -0.0000130100000000 ] - [ 0.0001923800000000, -0.0001233400000000, 0.0000050800000000 ] - [ 0.0000469000000000, -0.0000004500000000, 0.0000025000000000 ] - [ -0.0006091900000000, -0.0006912000000000, 0.0002635600000000 ] - [ -0.0000407800000000, -0.0000207900000000, 0.0000072500000000 ] - [ -0.0000159800000000, -0.0000112800000000, -0.0000360500000000 ] - [ -0.0000306100000000, -0.0000161400000000, -0.0000108200000000 ] - [ -0.0033439400000000, 0.0039867700000000, 0.0005654200000000 ] - [ -0.0037433700000000, 0.0038250400000000, 0.0003210400000000 ] - [ -0.0036906400000000, 0.0038838300000000, 0.0002913400000000 ] - [ -0.0037346400000000, 0.0038245800000000, 0.0003208200000000 ] - [ -0.0081766300000000, 0.0000000000000000, -0.0127898500000000 ] - [ -0.0010226300000000, 0.0000000000000000, -0.0007478100000000 ] - [ -0.0019024300000000, 0.0000000000000000, -0.0009268900000000 ] - [ -0.0010220100000000, 0.0000000000000000, -0.0007934500000000 ] - [ -0.0154023100000000, -0.0149602900000000, 0.0076452100000000 ] - [ -0.0038393400000000, -0.0038653300000000, -0.0004142700000000 ] - [ -0.0044756500000000, -0.0031939000000000, -0.0003548800000000 ] - [ -0.0038006600000000, -0.0038533000000000, -0.0003425600000000 ] - [ 0.0036204600000000, 0.0038664400000000, -0.0003441900000000 ] - [ 0.0029690100000000, 0.0038975400000000, 0.0002437100000000 ] - [ 0.0036345400000000, 0.0038442500000000, -0.0004132800000000 ] - [ 0.0034572300000000, 0.0036877800000000, -0.0002829400000000 ] - [ -0.0033439400000000, -0.0039867700000000, 0.0005654200000000 ] - [ -0.0037433700000000, -0.0038250400000000, 0.0003210400000000 ] - [ -0.0036906400000000, -0.0038838300000000, 0.0002913400000000 ] - [ -0.0037346400000000, -0.0038245800000000, 0.0003208200000000 ] - [ 0.0038394500000000, 0.0039191900000000, 0.0002789300000000 ] - [ 0.0037862600000000, 0.0037961200000000, 0.0002728700000000 ] - [ 0.0037967800000000, 0.0038580500000000, 0.0003234900000000 ] - [ 0.0039763700000000, 0.0037341100000000, 0.0005748900000000 ] - [ 0.0029690100000000, -0.0038975400000000, 0.0002437100000000 ] - [ 0.0036204600000000, -0.0038664400000000, -0.0003441900000000 ] - [ 0.0034572300000000, -0.0036877800000000, -0.0002829400000000 ] - [ 0.0036345400000000, -0.0038442500000000, -0.0004132800000000 ] - [ -0.0154023100000000, 0.0149602900000000, 0.0076452100000000 ] - [ -0.0038393400000000, 0.0038653300000000, -0.0004142700000000 ] - [ -0.0044756500000000, 0.0031939000000000, -0.0003548800000000 ] - [ -0.0038006600000000, 0.0038533000000000, -0.0003425600000000 ] - [ -0.0001014900000000, 0.0000000000000000, 0.0004695100000000 ] - [ -0.0010092900000000, 0.0000000000000000, 0.0007918800000000 ] - [ -0.0009158300000000, 0.0000000000000000, 0.0008252800000000 ] - [ -0.0009984100000000, 0.0000000000000000, 0.0007857200000000 ] - [ 0.0011207500000000, 0.0002359800000000, 0.0007398100000000 ] - [ 0.0011207500000000, -0.0002359800000000, 0.0007398100000000 ] - [ 0.0010349800000000, 0.0000372200000000, 0.0007858200000000 ] - [ 0.0010349800000000, -0.0000372200000000, 0.0007858200000000 ] - [ 0.0003738700000000, -0.0006092700000000, -0.0011213700000000 ] - [ 0.0003738700000000, 0.0006092700000000, -0.0011213700000000 ] - [ 0.0008952600000000, -0.0000118900000000, -0.0007558200000000 ] - [ 0.0008952600000000, 0.0000118900000000, -0.0007558200000000 ] - [ 0.0037862600000000, -0.0037961200000000, 0.0002728700000000 ] - [ 0.0038394500000000, -0.0039191900000000, 0.0002789300000000 ] - [ 0.0039763700000000, -0.0037341100000000, 0.0005748900000000 ] - [ 0.0037967800000000, -0.0038580500000000, 0.0003234900000000 ] - [ 0.0058220800000000, -0.0000911800000000, -0.0048014600000000 ] - [ 0.0058220800000000, 0.0000911800000000, -0.0048014600000000 ] - [ 0.0060168700000000, -0.0000298900000000, -0.0048249700000000 ] - [ 0.0060168700000000, 0.0000298900000000, -0.0048249700000000 ] - [ 0.0064944200000000, -0.0000581500000000, 0.0048688600000000 ] - [ 0.0064944200000000, 0.0000581500000000, 0.0048688600000000 ] - [ 0.0061634400000000, -0.0001514300000000, 0.0048295200000000 ] - [ 0.0061634400000000, 0.0001514300000000, 0.0048295200000000 ] - [ -0.0067446800000000, 0.0000000000000000, 0.0025814700000000 ] - [ -0.0060661400000000, 0.0000000000000000, 0.0048518700000000 ] - [ -0.0077315300000000, 0.0000000000000000, 0.0077845700000000 ] - [ -0.0060815300000000, 0.0000000000000000, 0.0049039900000000 ] - [ -0.0079307100000000, 0.0000000000000000, -0.0040361100000000 ] - [ -0.0060771800000000, 0.0000000000000000, -0.0048452700000000 ] - [ -0.0062013500000000, 0.0000000000000000, -0.0050182000000000 ] - [ -0.0060748900000000, 0.0000000000000000, -0.0048335000000000 ] - [ 0.0514686700000000, 0.0000000000000000, -0.0144564900000000 ] - [ 0.0120244200000000, 0.0000000000000000, -0.0079025400000000 ] - [ 0.0121882000000000, 0.0000000000000000, -0.0077182900000000 ] - [ 0.0119680600000000, 0.0000000000000000, -0.0078831300000000 ] - [ -0.0117829800000000, -0.0000339700000000, -0.0080238600000000 ] - [ -0.0117829800000000, 0.0000339700000000, -0.0080238600000000 ] - [ -0.0117822400000000, 0.0000670400000000, -0.0077481600000000 ] - [ -0.0117822400000000, -0.0000670400000000, -0.0077481600000000 ] - [ -0.0120565400000000, -0.0001590900000000, 0.0079686200000000 ] - [ -0.0120565400000000, 0.0001590900000000, 0.0079686200000000 ] - [ -0.0119606800000000, -0.0000497000000000, 0.0078500900000000 ] - [ -0.0119606800000000, 0.0000497000000000, 0.0078500900000000 ] - [ 0.0116397800000000, 0.0000000000000000, 0.0077744300000000 ] - [ 0.0119059700000000, 0.0000000000000000, 0.0078947800000000 ] - [ 0.0116065700000000, 0.0000000000000000, 0.0080387500000000 ] - [ 0.0119101400000000, 0.0000000000000000, 0.0078898300000000 ] - [ 0.0090364400000000, 0.0064563600000000, 0.0073416800000000 ] - [ 0.0082124600000000, 0.0072950900000000, 0.0063162500000000 ] - [ 0.0089941800000000, 0.0074733900000000, 0.0064645900000000 ] - [ 0.0082166700000000, 0.0072786100000000, 0.0063426200000000 ] - [ -0.0100051000000000, -0.0040038300000000, 0.0060670400000000 ] - [ -0.0080525600000000, -0.0075348800000000, 0.0063161000000000 ] - [ -0.0079375000000000, -0.0070572200000000, 0.0062666000000000 ] - [ -0.0081520000000000, -0.0073380200000000, 0.0063266500000000 ] - [ -0.0081834700000000, 0.0072214000000000, -0.0063209800000000 ] - [ -0.0085120100000000, 0.0076418300000000, -0.0065841900000000 ] - [ -0.0081713800000000, 0.0072285900000000, -0.0062959400000000 ] - [ -0.0082236900000000, 0.0073180000000000, -0.0062727400000000 ] - [ 0.0077400800000000, -0.0068672800000000, -0.0063011100000000 ] - [ 0.0081078200000000, -0.0073000200000000, -0.0063314000000000 ] - [ 0.0079933200000000, -0.0072869300000000, -0.0063198000000000 ] - [ 0.0081466900000000, -0.0072871700000000, -0.0063131000000000 ] - [ -0.0085120100000000, -0.0076418300000000, -0.0065841900000000 ] - [ -0.0081834700000000, -0.0072214000000000, -0.0063209800000000 ] - [ -0.0082236900000000, -0.0073180000000000, -0.0062727400000000 ] - [ -0.0081713800000000, -0.0072285900000000, -0.0062959400000000 ] - [ 0.0077400800000000, 0.0068672800000000, -0.0063011100000000 ] - [ 0.0081078200000000, 0.0073000200000000, -0.0063314000000000 ] - [ 0.0079933200000000, 0.0072869300000000, -0.0063198000000000 ] - [ 0.0081466900000000, 0.0072871700000000, -0.0063131000000000 ] - [ 0.0090364400000000, -0.0064563600000000, 0.0073416800000000 ] - [ 0.0082124600000000, -0.0072950900000000, 0.0063162500000000 ] - [ 0.0089941800000000, -0.0074733900000000, 0.0064645900000000 ] - [ 0.0082166700000000, -0.0072786100000000, 0.0063426200000000 ] - [ -0.0080525600000000, 0.0075348800000000, 0.0063161000000000 ] - [ -0.0100051000000000, 0.0040038300000000, 0.0060670400000000 ] - [ -0.0081520000000000, 0.0073380200000000, 0.0063266500000000 ] - [ -0.0079375000000000, 0.0070572200000000, 0.0062666000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0039408300000000, -0.0001956500000000, -0.0015654900000000 ] - [ 0.0042710100000000, -0.0001959600000000, -0.0015662600000000 ] - [ 0.0039735500000000, -0.0001697300000000, -0.0015901400000000 ] - [ 0.0042379100000000, -0.0001691500000000, -0.0015403400000000 ] - [ -0.0041044500000000, 0.0005856700000000, -0.0015649600000000 ] - [ -0.0041058800000000, -0.0001968600000000, -0.0015656400000000 ] - [ -0.0041052400000000, 0.0001611200000000, -0.0015666100000000 ] - [ -0.0041059500000000, -0.0001392000000000, -0.0015656800000000 ] - [ 0.0044369700000000, -0.0003059700000000, 0.0017079400000000 ] - [ 0.0037754400000000, -0.0003061500000000, 0.0014232300000000 ] - [ 0.0041834300000000, -0.0000207200000000, 0.0015409600000000 ] - [ 0.0040291300000000, -0.0000206800000000, 0.0015903200000000 ] - [ -0.0040986600000000, 0.0002695500000000, 0.0015715300000000 ] - [ -0.0041061000000000, -0.0001223600000000, 0.0015656800000000 ] - [ -0.0041061300000000, 0.0003450800000000, 0.0015654900000000 ] - [ -0.0041061000000000, -0.0001227400000000, 0.0015656100000000 ] - [ 0.0000630900000000, -0.0001302000000000, -0.0000333300000000 ] - [ -0.0003083200000000, 0.0001856600000000, 0.0003196600000000 ] - [ 0.0000612300000000, -0.0001231700000000, 0.0000083000000000 ] - [ -0.0000909600000000, 0.0001251800000000, -0.0000468300000000 ] - [ -0.0000586300000000, -0.0001601700000000, 0.0000093500000000 ] - [ -0.0011990300000000, 0.0019256200000000, 0.0006657500000000 ] - [ -0.0000426900000000, -0.0001220000000000, 0.0000109700000000 ] - [ 0.0002035400000000, 0.0001246200000000, 0.0000628900000000 ] - [ 0.0003103700000000, 0.0001839200000000, -0.0003189100000000 ] - [ -0.0000628500000000, -0.0001300500000000, 0.0000333700000000 ] - [ 0.0000912300000000, 0.0001250400000000, 0.0000463600000000 ] - [ -0.0000609200000000, -0.0001232300000000, -0.0000085000000000 ] - [ 0.0011436700000000, 0.0018687900000000, -0.0006398700000000 ] - [ 0.0000588900000000, -0.0001602400000000, -0.0000094600000000 ] - [ -0.0002049400000000, 0.0001251000000000, -0.0000642300000000 ] - [ 0.0000423100000000, -0.0001217000000000, -0.0000109900000000 ] - [ -0.0037966600000000, 0.0041556900000000, 0.0003815900000000 ] - [ -0.0037470200000000, 0.0036716100000000, 0.0003204800000000 ] - [ -0.0037887100000000, 0.0040780000000000, 0.0003871700000000 ] - [ -0.0037420100000000, 0.0036858100000000, 0.0003169500000000 ] - [ -0.0010253700000000, 0.0007196500000000, -0.0008536300000000 ] - [ -0.0010032200000000, -0.0003105800000000, -0.0007858300000000 ] - [ -0.0010060600000000, 0.0012344000000000, -0.0007875100000000 ] - [ -0.0010031500000000, -0.0002737300000000, -0.0007859200000000 ] - [ 0.0064043300000000, 0.0063689500000000, -0.0068015900000000 ] - [ -0.0038665900000000, -0.0041616600000000, -0.0004504700000000 ] - [ -0.0042238000000000, -0.0030872400000000, -0.0006258200000000 ] - [ -0.0037830800000000, -0.0041120600000000, -0.0003540000000000 ] - [ 0.0037907600000000, 0.0035058400000000, -0.0001329300000000 ] - [ 0.0038865300000000, 0.0031688900000000, -0.0009334800000000 ] - [ 0.0037183000000000, 0.0035324600000000, -0.0002951900000000 ] - [ 0.0032787200000000, 0.0035461500000000, -0.0002402300000000 ] - [ -0.0037219500000000, -0.0035323000000000, 0.0002883100000000 ] - [ -0.0037728600000000, -0.0040169100000000, 0.0003490200000000 ] - [ -0.0037309400000000, -0.0036104600000000, 0.0002820800000000 ] - [ -0.0037778600000000, -0.0040026900000000, 0.0003523000000000 ] - [ 0.0036960800000000, 0.0037133100000000, 0.0003857000000000 ] - [ 0.0038100100000000, 0.0038366800000000, 0.0003032700000000 ] - [ 0.0037738900000000, 0.0036918000000000, 0.0002670500000000 ] - [ 0.0038521100000000, 0.0038775400000000, 0.0005050600000000 ] - [ 0.0036302700000000, -0.0045192500000000, 0.0002632400000000 ] - [ 0.0037282100000000, -0.0041831900000000, -0.0005374600000000 ] - [ 0.0042445700000000, -0.0041448000000000, -0.0004315300000000 ] - [ 0.0038017200000000, -0.0041555200000000, -0.0003741100000000 ] - [ -0.0136105800000000, 0.0138841000000000, 0.0058473300000000 ] - [ -0.0036537800000000, 0.0035268800000000, -0.0002188000000000 ] - [ -0.0032992500000000, 0.0045992300000000, -0.0000458300000000 ] - [ -0.0037373800000000, 0.0035766700000000, -0.0003158000000000 ] - [ -0.0010038000000000, 0.0003172400000000, 0.0007859900000000 ] - [ -0.0010037200000000, -0.0002147400000000, 0.0007857100000000 ] - [ -0.0010034300000000, 0.0001994300000000, 0.0007858300000000 ] - [ -0.0010036800000000, -0.0001687000000000, 0.0007858900000000 ] - [ 0.0010468600000000, -0.0000962600000000, 0.0007651900000000 ] - [ 0.0009599100000000, -0.0000969300000000, 0.0008065100000000 ] - [ 0.0010362400000000, -0.0000481500000000, 0.0007577700000000 ] - [ 0.0009700700000000, -0.0000481500000000, 0.0008136600000000 ] - [ 0.0006673300000000, -0.0008538900000000, -0.0011446200000000 ] - [ 0.0013388700000000, -0.0008533000000000, -0.0004261800000000 ] - [ 0.0011867600000000, -0.0000483100000000, -0.0006140700000000 ] - [ 0.0008210800000000, -0.0000480200000000, -0.0009586000000000 ] - [ 0.0037106400000000, -0.0038520500000000, 0.0003656400000000 ] - [ 0.0038246300000000, -0.0039756800000000, 0.0002829600000000 ] - [ 0.0036689500000000, -0.0038107900000000, 0.0001656300000000 ] - [ 0.0037462700000000, -0.0039969500000000, 0.0004026700000000 ] - [ 0.0059959300000000, 0.0001248400000000, -0.0047148300000000 ] - [ 0.0061588600000000, 0.0001254100000000, -0.0049870000000000 ] - [ 0.0060631600000000, 0.0000456100000000, -0.0048730400000000 ] - [ 0.0060920300000000, 0.0000456600000000, -0.0048277700000000 ] - [ 0.0061243800000000, 0.0004607100000000, 0.0047111100000000 ] - [ 0.0060328700000000, 0.0004613800000000, 0.0049912100000000 ] - [ 0.0060178000000000, 0.0004644100000000, 0.0050425200000000 ] - [ 0.0061375900000000, 0.0004634000000000, 0.0046611000000000 ] - [ -0.0060740100000000, -0.0008137100000000, 0.0048504800000000 ] - [ -0.0060776700000000, 0.0002759100000000, 0.0048506300000000 ] - [ -0.0060808600000000, -0.0007829900000000, 0.0048569200000000 ] - [ -0.0060778100000000, 0.0002824800000000, 0.0048505400000000 ] - [ -0.0060762900000000, -0.0007680600000000, -0.0048524000000000 ] - [ -0.0060776200000000, 0.0001901500000000, -0.0048509300000000 ] - [ -0.0060779600000000, -0.0002479000000000, -0.0048509700000000 ] - [ -0.0060776700000000, 0.0001680900000000, -0.0048508800000000 ] - [ 0.0116635100000000, -0.0343826600000000, -0.0075778400000000 ] - [ 0.0119327900000000, 0.0003155700000000, -0.0078935300000000 ] - [ 0.0119329400000000, -0.0005881000000000, -0.0078925900000000 ] - [ 0.0119326900000000, 0.0002349500000000, -0.0078933700000000 ] - [ -0.0119996500000000, 0.0001971000000000, -0.0080946400000000 ] - [ -0.0118658100000000, 0.0001968700000000, -0.0076919400000000 ] - [ -0.0118979300000000, 0.0001972400000000, -0.0076669700000000 ] - [ -0.0119673400000000, 0.0001968400000000, -0.0081205600000000 ] - [ -0.0117745900000000, 0.0001447200000000, 0.0078145400000000 ] - [ -0.0120914600000000, 0.0001457000000000, 0.0079730300000000 ] - [ -0.0118829100000000, 0.0000542900000000, 0.0079233700000000 ] - [ -0.0119820600000000, 0.0000540900000000, 0.0078630800000000 ] - [ 0.0119321300000000, -0.0002595100000000, 0.0078929600000000 ] - [ 0.0119325700000000, 0.0001659500000000, 0.0078933300000000 ] - [ 0.0119324400000000, -0.0002240800000000, 0.0078931500000000 ] - [ 0.0119325900000000, 0.0001620500000000, 0.0078934700000000 ] - [ 0.0082303000000000, 0.0083256500000000, 0.0038711700000000 ] - [ 0.0081669700000000, 0.0076232400000000, 0.0064043900000000 ] - [ 0.0081133900000000, 0.0080700200000000, 0.0093282900000000 ] - [ 0.0081535900000000, 0.0075909000000000, 0.0063437000000000 ] - [ -0.0110113700000000, -0.0039766000000000, 0.0062060700000000 ] - [ -0.0081322400000000, -0.0067280100000000, 0.0062261800000000 ] - [ -0.0084300200000000, -0.0073978900000000, 0.0063428000000000 ] - [ -0.0081166100000000, -0.0069796400000000, 0.0062876000000000 ] - [ -0.0081657400000000, 0.0074421500000000, -0.0063380600000000 ] - [ -0.0083988300000000, 0.0072207600000000, -0.0064500100000000 ] - [ -0.0081432600000000, 0.0074172800000000, -0.0063553500000000 ] - [ -0.0082821500000000, 0.0071563200000000, -0.0062437600000000 ] - [ 0.0084714200000000, -0.0075376900000000, -0.0062179800000000 ] - [ 0.0081390600000000, -0.0070518400000000, -0.0063081100000000 ] - [ 0.0081885900000000, -0.0074599400000000, -0.0063719200000000 ] - [ 0.0081466900000000, -0.0071012800000000, -0.0062784100000000 ] - [ -0.0079369900000000, -0.0073369200000000, -0.0061832000000000 ] - [ -0.0081684100000000, -0.0071144200000000, -0.0062935900000000 ] - [ -0.0080520300000000, -0.0074002700000000, -0.0063871200000000 ] - [ -0.0081909600000000, -0.0071392300000000, -0.0062758000000000 ] - [ 0.0078630800000000, 0.0070192700000000, -0.0064136000000000 ] - [ 0.0081948400000000, 0.0075051500000000, -0.0063233200000000 ] - [ 0.0081450000000000, 0.0070969800000000, -0.0062596400000000 ] - [ 0.0081876100000000, 0.0074554300000000, -0.0063531800000000 ] - [ 0.0081046300000000, -0.0062303000000000, 0.0087711600000000 ] - [ 0.0081674700000000, -0.0069336800000000, 0.0062274100000000 ] - [ 0.0082142600000000, -0.0064908700000000, 0.0032934200000000 ] - [ 0.0081809400000000, -0.0069656500000000, 0.0062874900000000 ] - [ -0.0082018000000000, 0.0078292100000000, 0.0064046100000000 ] - [ -0.0052921800000000, 0.0105927800000000, 0.0064333900000000 ] - [ -0.0082179000000000, 0.0075773900000000, 0.0063439600000000 ] - [ -0.0079039900000000, 0.0071579100000000, 0.0062896500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0042371800000000, 0.0003677200000000, -0.0016341400000000 ] - [ 0.0042371800000000, -0.0003677200000000, -0.0016341400000000 ] - [ 0.0040027600000000, -0.0002587800000000, -0.0014180700000000 ] - [ 0.0040027600000000, 0.0002587800000000, -0.0014180700000000 ] - [ -0.0044255300000000, 0.0000000000000000, -0.0011193300000000 ] - [ -0.0040980700000000, 0.0000000000000000, -0.0015561900000000 ] - [ -0.0040645000000000, 0.0000000000000000, -0.0022244800000000 ] - [ -0.0041040900000000, 0.0000000000000000, -0.0015669400000000 ] - [ 0.0041335100000000, -0.0000015000000000, 0.0016157100000000 ] - [ 0.0041335100000000, 0.0000015000000000, 0.0016157100000000 ] - [ 0.0041045500000000, 0.0000165600000000, 0.0015165100000000 ] - [ 0.0041045500000000, -0.0000165600000000, 0.0015165100000000 ] - [ -0.0025218700000000, 0.0000000000000000, 0.0032369700000000 ] - [ -0.0041124300000000, 0.0000000000000000, 0.0015668200000000 ] - [ -0.0038200900000000, 0.0000000000000000, 0.0013313600000000 ] - [ -0.0041056200000000, 0.0000000000000000, 0.0015556700000000 ] - [ 0.0000126400000000, -0.0000308600000000, 0.0000212100000000 ] - [ 0.0002755700000000, 0.0002796800000000, 0.0000767100000000 ] - [ -0.0000013200000000, 0.0000331400000000, -0.0000211400000000 ] - [ -0.0001390800000000, -0.0002003800000000, -0.0000337000000000 ] - [ 0.0000155100000000, 0.0000316800000000, 0.0000054200000000 ] - [ -0.0001879000000000, 0.0004687900000000, 0.0004436200000000 ] - [ -0.0000362600000000, -0.0000405300000000, 0.0000104200000000 ] - [ -0.0001873400000000, -0.0000622300000000, -0.0003977000000000 ] - [ 0.0002755700000000, -0.0002796800000000, 0.0000767100000000 ] - [ 0.0000126400000000, 0.0000308600000000, 0.0000212100000000 ] - [ -0.0001390800000000, 0.0002003800000000, -0.0000337000000000 ] - [ -0.0000013200000000, -0.0000331400000000, -0.0000211400000000 ] - [ -0.0001879000000000, -0.0004687900000000, 0.0004436200000000 ] - [ 0.0000155100000000, -0.0000316800000000, 0.0000054200000000 ] - [ -0.0001873400000000, 0.0000622300000000, -0.0003977000000000 ] - [ -0.0000362600000000, 0.0000405300000000, 0.0000104200000000 ] - [ -0.0037075200000000, 0.0039460700000000, 0.0006739600000000 ] - [ -0.0037741200000000, 0.0038452700000000, 0.0003719000000000 ] - [ -0.0038168500000000, 0.0038079400000000, 0.0000500000000000 ] - [ -0.0037489300000000, 0.0038348400000000, 0.0002965900000000 ] - [ 0.0137442300000000, 0.0000000000000000, 0.0337216300000000 ] - [ -0.0010191000000000, 0.0000000000000000, -0.0007595300000000 ] - [ -0.0012476600000000, 0.0000000000000000, -0.0020137100000000 ] - [ -0.0009906300000000, 0.0000000000000000, -0.0008032900000000 ] - [ -0.0128947200000000, -0.0127889800000000, 0.0073787700000000 ] - [ -0.0037622600000000, -0.0038312600000000, -0.0002979500000000 ] - [ -0.0040462500000000, -0.0036918200000000, -0.0012667700000000 ] - [ -0.0037635000000000, -0.0038653500000000, -0.0003840300000000 ] - [ 0.0037437300000000, 0.0039543200000000, -0.0003310600000000 ] - [ 0.0030452500000000, 0.0032153000000000, 0.0003333400000000 ] - [ 0.0037443700000000, 0.0037032400000000, -0.0003467000000000 ] - [ 0.0049331300000000, 0.0045633900000000, -0.0009122800000000 ] - [ -0.0037075200000000, -0.0039460700000000, 0.0006739600000000 ] - [ -0.0037741200000000, -0.0038452700000000, 0.0003719000000000 ] - [ -0.0038168500000000, -0.0038079400000000, 0.0000500000000000 ] - [ -0.0037489300000000, -0.0038348400000000, 0.0002965900000000 ] - [ 0.0037666300000000, 0.0038965200000000, 0.0003054100000000 ] - [ 0.0037616700000000, 0.0037827700000000, 0.0003296400000000 ] - [ 0.0037688600000000, 0.0038072000000000, 0.0003425800000000 ] - [ 0.0037631000000000, 0.0038516000000000, 0.0003340900000000 ] - [ 0.0030452500000000, -0.0032153000000000, 0.0003333400000000 ] - [ 0.0037437300000000, -0.0039543200000000, -0.0003310600000000 ] - [ 0.0049331300000000, -0.0045633900000000, -0.0009122800000000 ] - [ 0.0037443700000000, -0.0037032400000000, -0.0003467000000000 ] - [ -0.0128947200000000, 0.0127889800000000, 0.0073787700000000 ] - [ -0.0037622600000000, 0.0038312600000000, -0.0002979500000000 ] - [ -0.0040462500000000, 0.0036918200000000, -0.0012667700000000 ] - [ -0.0037635000000000, 0.0038653500000000, -0.0003840300000000 ] - [ -0.0007552500000000, 0.0000000000000000, 0.0006344000000000 ] - [ -0.0010175100000000, 0.0000000000000000, 0.0007707400000000 ] - [ -0.0009917000000000, 0.0000000000000000, 0.0007796400000000 ] - [ -0.0009987900000000, 0.0000000000000000, 0.0007962600000000 ] - [ 0.0009960400000000, -0.0001053700000000, 0.0009263000000000 ] - [ 0.0009960400000000, 0.0001053700000000, 0.0009263000000000 ] - [ 0.0010002100000000, 0.0000837400000000, 0.0006783300000000 ] - [ 0.0010002100000000, -0.0000837400000000, 0.0006783300000000 ] - [ 0.0008813300000000, -0.0001357500000000, -0.0006285700000000 ] - [ 0.0008813300000000, 0.0001357500000000, -0.0006285700000000 ] - [ 0.0011748700000000, 0.0001720600000000, -0.0009479800000000 ] - [ 0.0011748700000000, -0.0001720600000000, -0.0009479800000000 ] - [ 0.0037616700000000, -0.0037827700000000, 0.0003296400000000 ] - [ 0.0037666300000000, -0.0038965200000000, 0.0003054100000000 ] - [ 0.0037631000000000, -0.0038516000000000, 0.0003340900000000 ] - [ 0.0037688600000000, -0.0038072000000000, 0.0003425800000000 ] - [ 0.0060953800000000, 0.0000598700000000, -0.0048611700000000 ] - [ 0.0060953800000000, -0.0000598700000000, -0.0048611700000000 ] - [ 0.0060709300000000, -0.0000620900000000, -0.0048130400000000 ] - [ 0.0060709300000000, 0.0000620900000000, -0.0048130400000000 ] - [ 0.0061739700000000, -0.0002136600000000, 0.0046178700000000 ] - [ 0.0061739700000000, 0.0002136600000000, 0.0046178700000000 ] - [ 0.0061292600000000, 0.0004740400000000, 0.0056354200000000 ] - [ 0.0061292600000000, -0.0004740400000000, 0.0056354200000000 ] - [ -0.0058780100000000, 0.0000000000000000, 0.0065379000000000 ] - [ -0.0060770200000000, 0.0000000000000000, 0.0048857600000000 ] - [ -0.0086737800000000, 0.0000000000000000, 0.0072885500000000 ] - [ -0.0060783700000000, 0.0000000000000000, 0.0048260900000000 ] - [ -0.0070699700000000, 0.0000000000000000, -0.0049259300000000 ] - [ -0.0060776800000000, 0.0000000000000000, -0.0048696200000000 ] - [ -0.0058555900000000, 0.0000000000000000, -0.0044747600000000 ] - [ -0.0060709800000000, 0.0000000000000000, -0.0048279900000000 ] - [ 0.0182412300000000, 0.0000000000000000, -0.0785551800000000 ] - [ 0.0119435700000000, 0.0000000000000000, -0.0079107600000000 ] - [ 0.0117595900000000, 0.0000000000000000, -0.0071308600000000 ] - [ 0.0119237000000000, 0.0000000000000000, -0.0078667000000000 ] - [ -0.0117882500000000, -0.0002267400000000, -0.0078687800000000 ] - [ -0.0117882500000000, 0.0002267400000000, -0.0078687800000000 ] - [ -0.0120642100000000, 0.0002014500000000, -0.0078675200000000 ] - [ -0.0120642100000000, -0.0002014500000000, -0.0078675200000000 ] - [ -0.0120085100000000, -0.0000792200000000, 0.0078502100000000 ] - [ -0.0120085100000000, 0.0000792200000000, 0.0078502100000000 ] - [ -0.0118911800000000, 0.0000300500000000, 0.0079349600000000 ] - [ -0.0118911800000000, -0.0000300500000000, 0.0079349600000000 ] - [ 0.0118157800000000, 0.0000000000000000, 0.0077487500000000 ] - [ 0.0119356700000000, 0.0000000000000000, 0.0078772200000000 ] - [ 0.0120780100000000, 0.0000000000000000, 0.0082108700000000 ] - [ 0.0119302900000000, 0.0000000000000000, 0.0079173200000000 ] - [ 0.0080197100000000, 0.0042692900000000, 0.0096462000000000 ] - [ 0.0081704800000000, 0.0073233600000000, 0.0063469500000000 ] - [ 0.0079049200000000, 0.0100131700000000, 0.0103250500000000 ] - [ 0.0081758700000000, 0.0072527100000000, 0.0063081100000000 ] - [ -0.0082236200000000, -0.0070616300000000, 0.0060662500000000 ] - [ -0.0081135000000000, -0.0072789700000000, 0.0062609400000000 ] - [ -0.0081702400000000, -0.0075046600000000, 0.0069798000000000 ] - [ -0.0082217700000000, -0.0072980100000000, 0.0063582600000000 ] - [ -0.0081732100000000, 0.0073056000000000, -0.0063546200000000 ] - [ -0.0080953200000000, 0.0071552600000000, -0.0065359800000000 ] - [ -0.0081610500000000, 0.0072427300000000, -0.0062677400000000 ] - [ -0.0082719700000000, 0.0072823200000000, -0.0061744000000000 ] - [ 0.0080711800000000, -0.0070942000000000, -0.0063564300000000 ] - [ 0.0081627800000000, -0.0073086600000000, -0.0063327700000000 ] - [ 0.0080868400000000, -0.0073276300000000, -0.0062296100000000 ] - [ 0.0081677400000000, -0.0072638800000000, -0.0062987200000000 ] - [ -0.0080953200000000, -0.0071552600000000, -0.0065359800000000 ] - [ -0.0081732100000000, -0.0073056000000000, -0.0063546200000000 ] - [ -0.0082719700000000, -0.0072823200000000, -0.0061744000000000 ] - [ -0.0081610500000000, -0.0072427300000000, -0.0062677400000000 ] - [ 0.0080711800000000, 0.0070942000000000, -0.0063564300000000 ] - [ 0.0081627800000000, 0.0073086600000000, -0.0063327700000000 ] - [ 0.0080868400000000, 0.0073276300000000, -0.0062296100000000 ] - [ 0.0081677400000000, 0.0072638800000000, -0.0062987200000000 ] - [ 0.0080197100000000, -0.0042692900000000, 0.0096462000000000 ] - [ 0.0081704800000000, -0.0073233600000000, 0.0063469500000000 ] - [ 0.0079049200000000, -0.0100131700000000, 0.0103250500000000 ] - [ 0.0081758700000000, -0.0072527100000000, 0.0063081100000000 ] - [ -0.0081135000000000, 0.0072789700000000, 0.0062609400000000 ] - [ -0.0082236200000000, 0.0070616300000000, 0.0060662500000000 ] - [ -0.0082217700000000, 0.0072980100000000, 0.0063582600000000 ] - [ -0.0081702400000000, 0.0075046600000000, 0.0069798000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0039650300000000, -0.0003672500000000, -0.0014856700000000 ] - [ 0.0039650300000000, 0.0003672500000000, -0.0014856700000000 ] - [ 0.0041984800000000, 0.0002583900000000, -0.0017039200000000 ] - [ 0.0041984800000000, -0.0002583900000000, -0.0017039200000000 ] - [ -0.0037750800000000, 0.0000000000000000, -0.0020005700000000 ] - [ -0.0041033300000000, 0.0000000000000000, -0.0015645400000000 ] - [ -0.0041373700000000, 0.0000000000000000, -0.0008983100000000 ] - [ -0.0040976400000000, 0.0000000000000000, -0.0015537900000000 ] - [ 0.0040687600000000, 0.0000004700000000, 0.0015056300000000 ] - [ 0.0040687600000000, -0.0000004700000000, 0.0015056300000000 ] - [ 0.0040957200000000, -0.0000169600000000, 0.0016040400000000 ] - [ 0.0040957200000000, 0.0000169600000000, 0.0016040400000000 ] - [ -0.0057395400000000, 0.0000000000000000, -0.0001618400000000 ] - [ -0.0040889300000000, 0.0000000000000000, 0.0015533500000000 ] - [ -0.0043809000000000, 0.0000000000000000, 0.0017886100000000 ] - [ -0.0040945500000000, 0.0000000000000000, 0.0015652900000000 ] - [ -0.0000129200000000, 0.0000309300000000, -0.0000215400000000 ] - [ -0.0002743800000000, -0.0002796000000000, -0.0000778000000000 ] - [ 0.0000009400000000, -0.0000332900000000, 0.0000211400000000 ] - [ 0.0001390300000000, 0.0002005200000000, 0.0000342000000000 ] - [ -0.0000151500000000, -0.0000317500000000, -0.0000055900000000 ] - [ 0.0001895300000000, -0.0004693600000000, -0.0004428800000000 ] - [ 0.0000369300000000, 0.0000408500000000, -0.0000106700000000 ] - [ 0.0001884800000000, 0.0000636200000000, 0.0003961000000000 ] - [ -0.0002743800000000, 0.0002796000000000, -0.0000778000000000 ] - [ -0.0000129200000000, -0.0000309300000000, -0.0000215400000000 ] - [ 0.0001390300000000, -0.0002005200000000, 0.0000342000000000 ] - [ 0.0000009400000000, 0.0000332900000000, 0.0000211400000000 ] - [ 0.0001895300000000, 0.0004693600000000, -0.0004428800000000 ] - [ -0.0000151500000000, 0.0000317500000000, -0.0000055900000000 ] - [ 0.0001884800000000, -0.0000636200000000, 0.0003961000000000 ] - [ 0.0000369300000000, -0.0000408500000000, -0.0000106700000000 ] - [ -0.0038197600000000, 0.0037342300000000, -0.0000086600000000 ] - [ -0.0037535700000000, 0.0038343800000000, 0.0002916500000000 ] - [ -0.0037092900000000, 0.0038710900000000, 0.0006163500000000 ] - [ -0.0037779700000000, 0.0038430100000000, 0.0003666300000000 ] - [ -0.0151573700000000, 0.0000000000000000, -0.0337972100000000 ] - [ -0.0009975100000000, 0.0000000000000000, -0.0008127800000000 ] - [ -0.0007694500000000, 0.0000000000000000, 0.0004373700000000 ] - [ -0.0010261100000000, 0.0000000000000000, -0.0007677900000000 ] - [ 0.0056002700000000, 0.0053398700000000, -0.0081170500000000 ] - [ -0.0037661600000000, -0.0038478500000000, -0.0003655900000000 ] - [ -0.0034818200000000, -0.0039858400000000, 0.0006012400000000 ] - [ -0.0037643500000000, -0.0038131000000000, -0.0002806800000000 ] - [ 0.0037830500000000, 0.0037232100000000, -0.0003329700000000 ] - [ 0.0044796900000000, 0.0044645300000000, -0.0009952600000000 ] - [ 0.0037819100000000, 0.0039754800000000, -0.0003167500000000 ] - [ 0.0025893600000000, 0.0031152700000000, 0.0002483000000000 ] - [ -0.0038197600000000, -0.0037342300000000, -0.0000086600000000 ] - [ -0.0037535700000000, -0.0038343800000000, 0.0002916500000000 ] - [ -0.0037092900000000, -0.0038710900000000, 0.0006163500000000 ] - [ -0.0037779700000000, -0.0038430100000000, 0.0003666300000000 ] - [ 0.0037609500000000, 0.0037829100000000, 0.0003600000000000 ] - [ 0.0037652400000000, 0.0038969300000000, 0.0003351400000000 ] - [ 0.0037585500000000, 0.0038707900000000, 0.0003201300000000 ] - [ 0.0037640500000000, 0.0038253100000000, 0.0003277900000000 ] - [ 0.0044796900000000, -0.0044645300000000, -0.0009952600000000 ] - [ 0.0037830500000000, -0.0037232100000000, -0.0003329700000000 ] - [ 0.0025893600000000, -0.0031152700000000, 0.0002483000000000 ] - [ 0.0037819100000000, -0.0039754800000000, -0.0003167500000000 ] - [ 0.0056002700000000, -0.0053398700000000, -0.0081170500000000 ] - [ -0.0037661600000000, 0.0038478500000000, -0.0003655900000000 ] - [ -0.0034818200000000, 0.0039858400000000, 0.0006012400000000 ] - [ -0.0037643500000000, 0.0038131000000000, -0.0002806800000000 ] - [ -0.0012616200000000, 0.0000000000000000, 0.0009356700000000 ] - [ -0.0009997500000000, 0.0000000000000000, 0.0008017200000000 ] - [ -0.0010250600000000, 0.0000000000000000, 0.0007905400000000 ] - [ -0.0010187500000000, 0.0000000000000000, 0.0007759800000000 ] - [ 0.0010214100000000, 0.0001058000000000, 0.0006467600000000 ] - [ 0.0010214100000000, -0.0001058000000000, 0.0006467600000000 ] - [ 0.0010154100000000, -0.0000844600000000, 0.0008922700000000 ] - [ 0.0010154100000000, 0.0000844600000000, 0.0008922700000000 ] - [ 0.0011348900000000, 0.0001326800000000, -0.0009446800000000 ] - [ 0.0011348900000000, -0.0001326800000000, -0.0009446800000000 ] - [ 0.0008415200000000, -0.0001715900000000, -0.0006238500000000 ] - [ 0.0008415200000000, 0.0001715900000000, -0.0006238500000000 ] - [ 0.0037652400000000, -0.0038969300000000, 0.0003351400000000 ] - [ 0.0037609500000000, -0.0037829100000000, 0.0003600000000000 ] - [ 0.0037640500000000, -0.0038253100000000, 0.0003277900000000 ] - [ 0.0037585500000000, -0.0038707900000000, 0.0003201300000000 ] - [ 0.0060265500000000, -0.0000595800000000, -0.0048290100000000 ] - [ 0.0060265500000000, 0.0000595800000000, -0.0048290100000000 ] - [ 0.0060519600000000, 0.0000622200000000, -0.0048782200000000 ] - [ 0.0060519600000000, -0.0000622200000000, -0.0048782200000000 ] - [ 0.0059489500000000, 0.0002146200000000, 0.0050733300000000 ] - [ 0.0059489500000000, -0.0002146200000000, 0.0050733300000000 ] - [ 0.0059929400000000, -0.0004788800000000, 0.0040516100000000 ] - [ 0.0059929400000000, 0.0004788800000000, 0.0040516100000000 ] - [ -0.0062340100000000, 0.0000000000000000, 0.0031715200000000 ] - [ -0.0060450200000000, 0.0000000000000000, 0.0048051500000000 ] - [ -0.0034267700000000, 0.0000000000000000, 0.0023872700000000 ] - [ -0.0060431800000000, 0.0000000000000000, 0.0048641600000000 ] - [ -0.0050576300000000, 0.0000000000000000, -0.0047699900000000 ] - [ -0.0060459400000000, 0.0000000000000000, -0.0048221300000000 ] - [ -0.0062680100000000, 0.0000000000000000, -0.0052172900000000 ] - [ -0.0060512300000000, 0.0000000000000000, -0.0048636500000000 ] - [ 0.0046259200000000, 0.0000000000000000, 0.0615016300000000 ] - [ 0.0119085700000000, 0.0000000000000000, -0.0078672100000000 ] - [ 0.0120919300000000, 0.0000000000000000, -0.0086433400000000 ] - [ 0.0119279500000000, 0.0000000000000000, -0.0079103900000000 ] - [ -0.0120620000000000, 0.0002266600000000, -0.0079089300000000 ] - [ -0.0120620000000000, -0.0002266600000000, -0.0079089300000000 ] - [ -0.0117868100000000, -0.0002013200000000, -0.0079098800000000 ] - [ -0.0117868100000000, 0.0002013200000000, -0.0079098800000000 ] - [ -0.0118430800000000, 0.0000788100000000, 0.0079258900000000 ] - [ -0.0118430800000000, -0.0000788100000000, 0.0079258900000000 ] - [ -0.0119610100000000, -0.0000303100000000, 0.0078437100000000 ] - [ -0.0119610100000000, 0.0000303100000000, 0.0078437100000000 ] - [ 0.0120354800000000, 0.0000000000000000, 0.0080289900000000 ] - [ 0.0119168000000000, 0.0000000000000000, 0.0079009500000000 ] - [ 0.0117728100000000, 0.0000000000000000, 0.0075668500000000 ] - [ 0.0119216500000000, 0.0000000000000000, 0.0078597200000000 ] - [ 0.0082961500000000, 0.0102465700000000, 0.0030178100000000 ] - [ 0.0081547800000000, 0.0072329200000000, 0.0062786900000000 ] - [ 0.0084160500000000, 0.0045147900000000, 0.0022616700000000 ] - [ 0.0081496400000000, 0.0073037200000000, 0.0063170700000000 ] - [ -0.0081088400000000, -0.0074824900000000, 0.0065560200000000 ] - [ -0.0082115100000000, -0.0072787200000000, 0.0063647500000000 ] - [ -0.0081534100000000, -0.0070526600000000, 0.0056463100000000 ] - [ -0.0081030100000000, -0.0072588200000000, 0.0062675500000000 ] - [ -0.0081520700000000, 0.0072510400000000, -0.0062708300000000 ] - [ -0.0082289900000000, 0.0074012800000000, -0.0060895400000000 ] - [ -0.0081646300000000, 0.0073134000000000, -0.0063575300000000 ] - [ -0.0080532600000000, 0.0072735800000000, -0.0064517200000000 ] - [ 0.0082507400000000, -0.0074608500000000, -0.0062698700000000 ] - [ 0.0081624200000000, -0.0072483600000000, -0.0062933300000000 ] - [ 0.0082390400000000, -0.0072278000000000, -0.0063950800000000 ] - [ 0.0081574000000000, -0.0072922400000000, -0.0063262500000000 ] - [ -0.0082289900000000, -0.0074012800000000, -0.0060895400000000 ] - [ -0.0081520700000000, -0.0072510400000000, -0.0062708300000000 ] - [ -0.0080532600000000, -0.0072735800000000, -0.0064517200000000 ] - [ -0.0081646300000000, -0.0073134000000000, -0.0063575300000000 ] - [ 0.0082507400000000, 0.0074608500000000, -0.0062698700000000 ] - [ 0.0081624200000000, 0.0072483600000000, -0.0062933300000000 ] - [ 0.0082390400000000, 0.0072278000000000, -0.0063950800000000 ] - [ 0.0081574000000000, 0.0072922400000000, -0.0063262500000000 ] - [ 0.0082961500000000, -0.0102465700000000, 0.0030178100000000 ] - [ 0.0081547800000000, -0.0072329200000000, 0.0062786900000000 ] - [ 0.0084160500000000, -0.0045147900000000, 0.0022616700000000 ] - [ 0.0081496400000000, -0.0073037200000000, 0.0063170700000000 ] - [ -0.0082115100000000, 0.0072787200000000, 0.0063647500000000 ] - [ -0.0081088400000000, 0.0074824900000000, 0.0065560200000000 ] - [ -0.0081030100000000, 0.0072588200000000, 0.0062675500000000 ] - [ -0.0081534100000000, 0.0070526600000000, 0.0056463100000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0046309900000000, 0.0013203400000000, -0.0016777800000000 ] - [ 0.0041165600000000, 0.0000218800000000, -0.0015637900000000 ] - [ 0.0041519800000000, -0.0000015600000000, -0.0016318100000000 ] - [ 0.0041343600000000, 0.0000171800000000, -0.0015715200000000 ] - [ -0.0043271900000000, -0.0000230200000000, -0.0011694900000000 ] - [ -0.0041509400000000, 0.0000002500000000, -0.0015617200000000 ] - [ -0.0043339000000000, -0.0001366200000000, -0.0018469900000000 ] - [ -0.0041523700000000, 0.0000174500000000, -0.0015699300000000 ] - [ 0.0038110900000000, 0.0000563400000000, 0.0016400500000000 ] - [ 0.0040763500000000, -0.0000004900000000, 0.0015695900000000 ] - [ 0.0038806200000000, 0.0001298200000000, 0.0015572600000000 ] - [ 0.0040564300000000, -0.0000168500000000, 0.0015566900000000 ] - [ -0.0040161600000000, 0.0000337600000000, 0.0015330900000000 ] - [ -0.0040760500000000, -0.0000151800000000, 0.0015651000000000 ] - [ -0.0029100800000000, -0.0010660700000000, 0.0013034400000000 ] - [ -0.0040653000000000, -0.0000231600000000, 0.0015608800000000 ] - [ -0.0000742600000000, 0.0000168100000000, -0.0000086700000000 ] - [ -0.0000496300000000, 0.0000196300000000, -0.0000115400000000 ] - [ -0.0002344100000000, 0.0001534200000000, -0.0000785800000000 ] - [ -0.0002969600000000, -0.0003857800000000, -0.0000932800000000 ] - [ 0.0000359700000000, -0.0000933100000000, 0.0000107000000000 ] - [ 0.0000681400000000, 0.0000590700000000, -0.0000222600000000 ] - [ 0.0000542300000000, -0.0000189300000000, 0.0000089500000000 ] - [ 0.0000353500000000, 0.0000213900000000, 0.0000014900000000 ] - [ -0.0001965800000000, -0.0000743500000000, 0.0000810200000000 ] - [ -0.0000321200000000, -0.0000058300000000, -0.0000016700000000 ] - [ -0.0004577200000000, 0.0001975500000000, -0.0000032800000000 ] - [ -0.0000327500000000, -0.0000031700000000, 0.0000008600000000 ] - [ 0.0015244300000000, 0.0003652400000000, 0.0026704100000000 ] - [ 0.0000212800000000, -0.0000010100000000, 0.0000053200000000 ] - [ -0.0000273900000000, -0.0000124900000000, 0.0004771400000000 ] - [ 0.0000290600000000, -0.0000031800000000, -0.0000056000000000 ] - [ -0.0040026200000000, 0.0037166900000000, 0.0002597500000000 ] - [ -0.0037680100000000, 0.0038335000000000, 0.0003363900000000 ] - [ -0.0040188300000000, 0.0045253300000000, 0.0006014200000000 ] - [ -0.0037695800000000, 0.0038256200000000, 0.0003269400000000 ] - [ 0.0031167000000000, 0.0079347700000000, -0.0048586700000000 ] - [ -0.0009661800000000, -0.0000271200000000, -0.0007926800000000 ] - [ -0.0010051800000000, -0.0001611000000000, -0.0005016900000000 ] - [ -0.0009789800000000, -0.0000134000000000, -0.0008055600000000 ] - [ -0.0035666700000000, -0.0037206600000000, -0.0004578000000000 ] - [ -0.0036634700000000, -0.0038151100000000, -0.0003155500000000 ] - [ -0.0026752300000000, -0.0045137100000000, -0.0010118900000000 ] - [ -0.0036406500000000, -0.0037565300000000, -0.0003011100000000 ] - [ 0.0044128700000000, 0.0040390900000000, 0.0002036600000000 ] - [ 0.0039485100000000, 0.0038101400000000, -0.0003952200000000 ] - [ 0.0040561300000000, 0.0038337200000000, -0.0002591500000000 ] - [ 0.0039185100000000, 0.0038328900000000, -0.0004345000000000 ] - [ -0.0040589000000000, -0.0034999900000000, 0.0001444000000000 ] - [ -0.0037989700000000, -0.0038977600000000, 0.0003615500000000 ] - [ -0.0038365500000000, -0.0038776100000000, 0.0002849100000000 ] - [ -0.0038316100000000, -0.0039266600000000, 0.0004058700000000 ] - [ 0.0036060200000000, 0.0036849600000000, 0.0004502600000000 ] - [ 0.0037136200000000, 0.0038789800000000, 0.0003093100000000 ] - [ 0.0036540500000000, 0.0038120800000000, 0.0003522000000000 ] - [ 0.0037207800000000, 0.0038591800000000, 0.0003066900000000 ] - [ 0.0203164900000000, -0.0159286700000000, -0.0150703200000000 ] - [ 0.0038044800000000, -0.0038476200000000, -0.0002977800000000 ] - [ 0.0042917000000000, -0.0036456700000000, -0.0005767600000000 ] - [ 0.0037861100000000, -0.0038669000000000, -0.0003358400000000 ] - [ -0.0034359700000000, 0.0035053200000000, -0.0000755900000000 ] - [ -0.0037349000000000, 0.0038419700000000, -0.0003443400000000 ] - [ 0.0132316100000000, 0.0076063800000000, 0.0157465700000000 ] - [ -0.0037287900000000, 0.0038503600000000, -0.0003459300000000 ] - [ -0.0013241500000000, 0.0000382200000000, 0.0009399700000000 ] - [ -0.0009935000000000, -0.0000305500000000, 0.0007865900000000 ] - [ -0.0010222600000000, 0.0000123100000000, 0.0007504300000000 ] - [ -0.0010093700000000, -0.0000173500000000, 0.0007799400000000 ] - [ 0.0009298400000000, -0.0000474700000000, 0.0005689000000000 ] - [ 0.0009791700000000, 0.0000306400000000, 0.0008053200000000 ] - [ 0.0008488800000000, -0.0004976900000000, 0.0009130900000000 ] - [ 0.0009426000000000, 0.0000764300000000, 0.0008023500000000 ] - [ 0.0016830900000000, 0.0003398600000000, -0.0008710900000000 ] - [ 0.0010528800000000, -0.0000380600000000, -0.0008044200000000 ] - [ 0.0014558000000000, 0.0004867800000000, -0.0011194700000000 ] - [ 0.0010642900000000, -0.0000985000000000, -0.0007408900000000 ] - [ 0.0034097200000000, -0.0039099500000000, 0.0001270100000000 ] - [ 0.0037426400000000, -0.0038538900000000, 0.0003596000000000 ] - [ 0.0035967900000000, -0.0038778900000000, 0.0002604200000000 ] - [ 0.0037483800000000, -0.0038381400000000, 0.0003374700000000 ] - [ 0.0062519300000000, 0.0000125200000000, -0.0048627800000000 ] - [ 0.0061019700000000, -0.0000113900000000, -0.0048489200000000 ] - [ 0.0065167100000000, 0.0002745200000000, -0.0048471400000000 ] - [ 0.0061942900000000, 0.0000275100000000, -0.0048566300000000 ] - [ 0.0054235500000000, 0.0006752200000000, 0.0054125500000000 ] - [ 0.0060336300000000, -0.0000102800000000, 0.0048687500000000 ] - [ 0.0055127700000000, 0.0000598900000000, 0.0046126100000000 ] - [ 0.0059991000000000, 0.0000324500000000, 0.0048520100000000 ] - [ -0.0009631300000000, 0.0051890900000000, 0.0054020500000000 ] - [ -0.0061231900000000, -0.0000548100000000, 0.0048369000000000 ] - [ -0.0061916600000000, 0.0001422300000000, 0.0048069700000000 ] - [ -0.0060875500000000, -0.0000255300000000, 0.0048410700000000 ] - [ -0.0054774400000000, -0.0003178000000000, -0.0044484700000000 ] - [ -0.0060701100000000, 0.0000221500000000, -0.0048574100000000 ] - [ -0.0059406400000000, -0.0000899700000000, -0.0048833300000000 ] - [ -0.0060814900000000, 0.0000394800000000, -0.0048720800000000 ] - [ 0.0110671100000000, 0.0000600400000000, -0.0080329700000000 ] - [ 0.0118877900000000, 0.0000002000000000, -0.0078929300000000 ] - [ 0.0111189900000000, -0.0000613900000000, -0.0081663600000000 ] - [ 0.0118835100000000, -0.0000134300000000, -0.0078874300000000 ] - [ -0.0100841200000000, -0.0028697500000000, -0.0078415200000000 ] - [ -0.0120481700000000, 0.0000348600000000, -0.0079499100000000 ] - [ -0.0121637200000000, -0.0002630000000000, -0.0078913100000000 ] - [ -0.0119488500000000, 0.0000504900000000, -0.0078406300000000 ] - [ -0.0115905500000000, 0.0002294300000000, 0.0079666200000000 ] - [ -0.0119169200000000, -0.0000010500000000, 0.0078893800000000 ] - [ -0.0118758600000000, 0.0001142300000000, 0.0077915400000000 ] - [ -0.0119287500000000, -0.0000237700000000, 0.0079024000000000 ] - [ 0.0121058800000000, -0.0000216400000000, 0.0079762800000000 ] - [ 0.0119533700000000, 0.0000202200000000, 0.0078953500000000 ] - [ 0.0123586000000000, -0.0003033200000000, 0.0079909000000000 ] - [ 0.0119922100000000, 0.0000276300000000, 0.0079001300000000 ] - [ -0.0419875200000000, 0.0049363300000000, 0.0066902900000000 ] - [ 0.0081241700000000, 0.0072890400000000, 0.0063109400000000 ] - [ 0.0080047900000000, 0.0073558900000000, 0.0062995100000000 ] - [ 0.0081460400000000, 0.0072842700000000, 0.0063242800000000 ] - [ -0.0075013200000000, -0.0080426100000000, 0.0050908300000000 ] - [ -0.0081714100000000, -0.0072558800000000, 0.0063182000000000 ] - [ -0.0075030200000000, -0.0072178100000000, 0.0077103900000000 ] - [ -0.0081712800000000, -0.0072541500000000, 0.0063146400000000 ] - [ -0.0081234100000000, 0.0073734800000000, -0.0062854700000000 ] - [ -0.0081238400000000, 0.0071737800000000, -0.0062536700000000 ] - [ -0.0080818800000000, 0.0074205500000000, -0.0063993200000000 ] - [ -0.0080816300000000, 0.0071369300000000, -0.0063416700000000 ] - [ 0.0085382300000000, -0.0074634600000000, -0.0064675000000000 ] - [ 0.0083138900000000, -0.0071919900000000, -0.0063315900000000 ] - [ 0.0082255400000000, -0.0073045200000000, -0.0062850700000000 ] - [ 0.0082207400000000, -0.0072500400000000, -0.0063211300000000 ] - [ -0.0079348400000000, -0.0072109100000000, -0.0060631300000000 ] - [ -0.0081691400000000, -0.0072847600000000, -0.0063187500000000 ] - [ -0.0066607100000000, -0.0070813500000000, -0.0073082500000000 ] - [ -0.0081513000000000, -0.0072829300000000, -0.0063090600000000 ] - [ 0.0084696100000000, 0.0072822300000000, -0.0063217400000000 ] - [ 0.0081772900000000, 0.0073007000000000, -0.0063231000000000 ] - [ 0.0084644800000000, 0.0072331500000000, -0.0064163900000000 ] - [ 0.0081860200000000, 0.0072911800000000, -0.0063111700000000 ] - [ 0.0076238400000000, -0.0077486800000000, 0.0061700900000000 ] - [ 0.0079457900000000, -0.0072392000000000, 0.0063063600000000 ] - [ 0.0081710300000000, -0.0073792900000000, 0.0062732200000000 ] - [ 0.0080746900000000, -0.0072350500000000, 0.0062953800000000 ] - [ -0.0083858200000000, 0.0072807200000000, 0.0062638300000000 ] - [ -0.0082786600000000, 0.0072979800000000, 0.0062731500000000 ] - [ -0.0082780200000000, 0.0071692000000000, 0.0063707000000000 ] - [ -0.0083858800000000, 0.0074558500000000, 0.0065506100000000 ]- atom: 113 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0035857300000000, -0.0013326900000000, -0.0014501900000000 ] - [ 0.0040947500000000, -0.0000212500000000, -0.0015674000000000 ] - [ 0.0040582600000000, 0.0000024400000000, -0.0015020100000000 ] - [ 0.0040772000000000, -0.0000168400000000, -0.0015596900000000 ] - [ -0.0038832600000000, 0.0000238000000000, -0.0019611000000000 ] - [ -0.0040610700000000, -0.0000004700000000, -0.0015694600000000 ] - [ -0.0038769400000000, 0.0001370900000000, -0.0012849500000000 ] - [ -0.0040595400000000, -0.0000175700000000, -0.0015613900000000 ] - [ 0.0044030500000000, -0.0000558200000000, 0.0014909100000000 ] - [ 0.0041367600000000, 0.0000000500000000, 0.0015619500000000 ] - [ 0.0043333200000000, -0.0001295800000000, 0.0015741200000000 ] - [ 0.0041565000000000, 0.0000168400000000, 0.0015743800000000 ] - [ -0.0041986500000000, -0.0000343800000000, 0.0015987500000000 ] - [ -0.0041370000000000, 0.0000151200000000, 0.0015661200000000 ] - [ -0.0053360500000000, 0.0011093600000000, 0.0018458600000000 ] - [ -0.0041477800000000, 0.0000232200000000, 0.0015703700000000 ] - [ 0.0000751300000000, -0.0000167500000000, 0.0000085100000000 ] - [ 0.0000505400000000, -0.0000198000000000, 0.0000116500000000 ] - [ 0.0002355900000000, -0.0001538800000000, 0.0000787700000000 ] - [ 0.0002981500000000, 0.0003854400000000, 0.0000927500000000 ] - [ -0.0000385600000000, 0.0000919100000000, -0.0000092800000000 ] - [ -0.0000701700000000, -0.0000596500000000, 0.0000224500000000 ] - [ -0.0000550700000000, 0.0000193100000000, -0.0000091800000000 ] - [ -0.0000385800000000, -0.0000195800000000, -0.0000016100000000 ] - [ 0.0001980700000000, 0.0000745200000000, -0.0000814400000000 ] - [ 0.0000325800000000, 0.0000058200000000, 0.0000016700000000 ] - [ 0.0004602700000000, -0.0001964600000000, 0.0000029900000000 ] - [ 0.0000332100000000, 0.0000031100000000, -0.0000007900000000 ] - [ -0.0015558600000000, -0.0003728800000000, -0.0027410400000000 ] - [ -0.0000218800000000, 0.0000009200000000, -0.0000052800000000 ] - [ 0.0000269200000000, 0.0000118200000000, -0.0004834400000000 ] - [ -0.0000297500000000, 0.0000032400000000, 0.0000055500000000 ] - [ -0.0035155100000000, 0.0039743600000000, 0.0004093400000000 ] - [ -0.0037520600000000, 0.0038560100000000, 0.0003312800000000 ] - [ -0.0035017600000000, 0.0031602700000000, 0.0000633100000000 ] - [ -0.0037503600000000, 0.0038642300000000, 0.0003403700000000 ] - [ -0.0051629000000000, -0.0078648200000000, 0.0032461900000000 ] - [ -0.0010399300000000, 0.0000267100000000, -0.0007785300000000 ] - [ -0.0009967700000000, 0.0001601900000000, -0.0010665400000000 ] - [ -0.0010270900000000, 0.0000125700000000, -0.0007662600000000 ] - [ -0.0039501600000000, -0.0039679100000000, -0.0002092500000000 ] - [ -0.0038570700000000, -0.0038757300000000, -0.0003526600000000 ] - [ -0.0048389100000000, -0.0031706300000000, 0.0003417000000000 ] - [ -0.0038794400000000, -0.0039334800000000, -0.0003664500000000 ] - [ 0.0031090000000000, 0.0036428300000000, -0.0008725700000000 ] - [ 0.0035726800000000, 0.0038792200000000, -0.0002768400000000 ] - [ 0.0034619400000000, 0.0038558600000000, -0.0004141600000000 ] - [ 0.0036030300000000, 0.0038572000000000, -0.0002386500000000 ] - [ -0.0034586700000000, -0.0041915000000000, 0.0005309200000000 ] - [ -0.0037207200000000, -0.0037901600000000, 0.0003106300000000 ] - [ -0.0036834200000000, -0.0038119800000000, 0.0003858100000000 ] - [ -0.0036877200000000, -0.0037609800000000, 0.0002655200000000 ] - [ 0.0039153800000000, 0.0040063000000000, 0.0002161900000000 ] - [ 0.0038061900000000, 0.0038093400000000, 0.0003577800000000 ] - [ 0.0038665200000000, 0.0038786400000000, 0.0003151400000000 ] - [ 0.0037997000000000, 0.0038298900000000, 0.0003611100000000 ] - [ -0.0125775700000000, 0.0078921500000000, 0.0140142900000000 ] - [ 0.0037157000000000, -0.0038418800000000, -0.0003692600000000 ] - [ 0.0032272700000000, -0.0040457300000000, -0.0000903900000000 ] - [ 0.0037341100000000, -0.0038224700000000, -0.0003317700000000 ] - [ -0.0040825500000000, 0.0041827300000000, -0.0005976900000000 ] - [ -0.0037850800000000, 0.0038462200000000, -0.0003276800000000 ] - [ -0.0204118600000000, 0.0002748100000000, -0.0158956500000000 ] - [ -0.0037910900000000, 0.0038379500000000, -0.0003260600000000 ] - [ -0.0006812700000000, -0.0000378000000000, 0.0006312500000000 ] - [ -0.0010141400000000, 0.0000310100000000, 0.0007850700000000 ] - [ -0.0009854700000000, -0.0000127900000000, 0.0008220400000000 ] - [ -0.0009979300000000, 0.0000180200000000, 0.0007916300000000 ] - [ 0.0010760400000000, 0.0000484900000000, 0.0010045800000000 ] - [ 0.0010271700000000, -0.0000311700000000, 0.0007662800000000 ] - [ 0.0011579000000000, 0.0005014700000000, 0.0006581100000000 ] - [ 0.0010639300000000, -0.0000774800000000, 0.0007687400000000 ] - [ 0.0003298000000000, -0.0003390700000000, -0.0007033100000000 ] - [ 0.0009544200000000, 0.0000381000000000, -0.0007671500000000 ] - [ 0.0005496500000000, -0.0004909500000000, -0.0004480800000000 ] - [ 0.0009430700000000, 0.0000985200000000, -0.0008308700000000 ] - [ 0.0041124000000000, -0.0037774800000000, 0.0005459800000000 ] - [ 0.0037771400000000, -0.0038349400000000, 0.0003123400000000 ] - [ 0.0039240900000000, -0.0038098000000000, 0.0004121000000000 ] - [ 0.0037716700000000, -0.0038506700000000, 0.0003346500000000 ] - [ 0.0059034500000000, -0.0000135200000000, -0.0048385800000000 ] - [ 0.0060540300000000, 0.0000118000000000, -0.0048525000000000 ] - [ 0.0056358600000000, -0.0002767600000000, -0.0048548400000000 ] - [ 0.0059617000000000, -0.0000266500000000, -0.0048446200000000 ] - [ 0.0067446200000000, -0.0006518700000000, 0.0043083600000000 ] - [ 0.0061225600000000, 0.0000098700000000, 0.0048334200000000 ] - [ 0.0066472400000000, -0.0000604200000000, 0.0050928600000000 ] - [ 0.0061568100000000, -0.0000332200000000, 0.0048502500000000 ] - [ -0.0111346300000000, -0.0051309400000000, 0.0043073900000000 ] - [ -0.0060332900000000, 0.0000550200000000, 0.0048646100000000 ] - [ -0.0059660300000000, -0.0001423500000000, 0.0048949600000000 ] - [ -0.0060691000000000, 0.0000261900000000, 0.0048607100000000 ] - [ -0.0066837800000000, 0.0003202700000000, -0.0052581400000000 ] - [ -0.0060857400000000, -0.0000221200000000, -0.0048446300000000 ] - [ -0.0062145200000000, 0.0000912300000000, -0.0048173200000000 ] - [ -0.0060746500000000, -0.0000398800000000, -0.0048295900000000 ] - [ 0.0127973700000000, -0.0000654300000000, -0.0077418400000000 ] - [ 0.0119781600000000, 0.0000004100000000, -0.0078937900000000 ] - [ 0.0127624500000000, 0.0000395800000000, -0.0076396300000000 ] - [ 0.0119824800000000, 0.0000139200000000, -0.0078992300000000 ] - [ -0.0137722300000000, 0.0028491900000000, -0.0079410000000000 ] - [ -0.0118186200000000, -0.0000347900000000, -0.0078369600000000 ] - [ -0.0117030900000000, 0.0002629300000000, -0.0078942900000000 ] - [ -0.0119176100000000, -0.0000508100000000, -0.0079459900000000 ] - [ -0.0122776100000000, -0.0002319100000000, 0.0078195500000000 ] - [ -0.0119485200000000, 0.0000016400000000, 0.0078973300000000 ] - [ -0.0119898400000000, -0.0001156700000000, 0.0079961700000000 ] - [ -0.0119368300000000, 0.0000240700000000, 0.0078842800000000 ] - [ 0.0117583900000000, 0.0000219500000000, 0.0078089500000000 ] - [ 0.0119122300000000, -0.0000202600000000, 0.0078913000000000 ] - [ 0.0115061900000000, 0.0003051900000000, 0.0077963300000000 ] - [ 0.0118733700000000, -0.0000280000000000, 0.0078866300000000 ] - [ 0.0577657200000000, 0.0096649400000000, 0.0058724700000000 ] - [ 0.0082104500000000, 0.0072679700000000, 0.0063205400000000 ] - [ 0.0083301000000000, 0.0072011700000000, 0.0063318400000000 ] - [ 0.0081887600000000, 0.0072727500000000, 0.0063072500000000 ] - [ -0.0088236200000000, -0.0065164900000000, 0.0075228600000000 ] - [ -0.0081639000000000, -0.0073007300000000, 0.0063129500000000 ] - [ -0.0088252300000000, -0.0073404500000000, 0.0049331000000000 ] - [ -0.0081640000000000, -0.0073026100000000, 0.0063168100000000 ] - [ -0.0082103900000000, 0.0071821000000000, -0.0063457800000000 ] - [ -0.0082107500000000, 0.0073845200000000, -0.0063788500000000 ] - [ -0.0082535800000000, 0.0071350400000000, -0.0062312700000000 ] - [ -0.0082533100000000, 0.0074222400000000, -0.0062887600000000 ] - [ 0.0077948900000000, -0.0070910900000000, -0.0061638600000000 ] - [ 0.0080195900000000, -0.0073659900000000, -0.0063002500000000 ] - [ 0.0081089700000000, -0.0072516300000000, -0.0063461700000000 ] - [ 0.0081134800000000, -0.0073073100000000, -0.0063102100000000 ] - [ -0.0084011800000000, -0.0073468300000000, -0.0065707200000000 ] - [ -0.0081654600000000, -0.0072716900000000, -0.0063127200000000 ] - [ -0.0096926000000000, -0.0074803700000000, -0.0053124000000000 ] - [ -0.0081831600000000, -0.0072733100000000, -0.0063223100000000 ] - [ 0.0078632500000000, 0.0072738300000000, -0.0063100400000000 ] - [ 0.0081575000000000, 0.0072560700000000, -0.0063083000000000 ] - [ 0.0078683600000000, 0.0073241100000000, -0.0062131800000000 ] - [ 0.0081486900000000, 0.0072654700000000, -0.0063200600000000 ] - [ 0.0087127100000000, -0.0068163800000000, 0.0064603000000000 ] - [ 0.0083898400000000, -0.0073169500000000, 0.0063234400000000 ] - [ 0.0081625800000000, -0.0071826100000000, 0.0063564200000000 ] - [ 0.0082601000000000, -0.0073206800000000, 0.0063372200000000 ] - [ -0.0079500700000000, 0.0072779100000000, 0.0063685200000000 ] - [ -0.0080570400000000, 0.0072587000000000, 0.0063581700000000 ] - [ -0.0080565200000000, 0.0073888800000000, 0.0062601000000000 ] - [ -0.0079502100000000, 0.0071006800000000, 0.0060816800000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0056349000000000, 0.0040342500000000, -0.0022857100000000 ] - [ 0.0043085000000000, -0.0003492500000000, -0.0016080900000000 ] - [ 0.0038866400000000, 0.0001919600000000, -0.0018176100000000 ] - [ 0.0042115700000000, -0.0001769100000000, -0.0015483300000000 ] - [ -0.0043658800000000, 0.0002764400000000, -0.0011938200000000 ] - [ -0.0040718700000000, -0.0002011700000000, -0.0015757600000000 ] - [ -0.0042708300000000, 0.0002496200000000, -0.0017762800000000 ] - [ -0.0040724200000000, -0.0001607700000000, -0.0015569100000000 ] - [ 0.0043728100000000, 0.0001385300000000, 0.0013466600000000 ] - [ 0.0040174000000000, -0.0001180600000000, 0.0015952800000000 ] - [ 0.0042245500000000, 0.0000333300000000, 0.0015820100000000 ] - [ 0.0040257300000000, -0.0001139300000000, 0.0015479900000000 ] - [ -0.0038365100000000, 0.0001728000000000, 0.0016605600000000 ] - [ -0.0041513200000000, -0.0001340100000000, 0.0015593400000000 ] - [ -0.0056191400000000, 0.0018761600000000, 0.0021815200000000 ] - [ -0.0041704900000000, -0.0001753800000000, 0.0015836600000000 ] - [ 0.0001063600000000, -0.0000707700000000, -0.0000478500000000 ] - [ -0.0001145700000000, -0.0000082700000000, 0.0000247800000000 ] - [ 0.0002869500000000, -0.0004003900000000, 0.0001522900000000 ] - [ -0.0002860200000000, -0.0003827000000000, -0.0000640900000000 ] - [ -0.0002530200000000, -0.0002851600000000, 0.0000306900000000 ] - [ 0.0003278000000000, -0.0001224100000000, 0.0001478000000000 ] - [ -0.0001033000000000, -0.0001019200000000, 0.0000156200000000 ] - [ 0.0002751400000000, -0.0001246800000000, -0.0000108900000000 ] - [ 0.0000532900000000, 0.0002512600000000, -0.0000470200000000 ] - [ -0.0000350000000000, -0.0001494400000000, 0.0000102400000000 ] - [ 0.0000249100000000, 0.0006874300000000, -0.0000275300000000 ] - [ -0.0000431100000000, -0.0001998200000000, -0.0000049700000000 ] - [ 0.0000051600000000, 0.0002890400000000, 0.0002227100000000 ] - [ 0.0000131600000000, -0.0001787500000000, -0.0000113100000000 ] - [ 0.0000045400000000, 0.0004019200000000, 0.0001075800000000 ] - [ 0.0000073100000000, -0.0001594400000000, -0.0000150000000000 ] - [ -0.0037504700000000, 0.0041438300000000, 0.0004210900000000 ] - [ -0.0037537500000000, 0.0036386300000000, 0.0002973600000000 ] - [ -0.0038607100000000, 0.0044243900000000, 0.0003670700000000 ] - [ -0.0037097000000000, 0.0036293500000000, 0.0003091300000000 ] - [ 0.0039093200000000, 0.0155360500000000, -0.0076215300000000 ] - [ -0.0009319700000000, -0.0005224900000000, -0.0008614800000000 ] - [ -0.0012694000000000, 0.0006276500000000, -0.0013888800000000 ] - [ -0.0009808100000000, -0.0003675800000000, -0.0007736200000000 ] - [ -0.0045323300000000, -0.0041567700000000, -0.0000855000000000 ] - [ -0.0037746100000000, -0.0042582000000000, -0.0004424400000000 ] - [ -0.0037648000000000, -0.0043551600000000, -0.0011827700000000 ] - [ -0.0037287000000000, -0.0042050800000000, -0.0001977600000000 ] - [ 0.0037031700000000, 0.0027047400000000, -0.0004871600000000 ] - [ 0.0032083200000000, 0.0032915100000000, 0.0003474500000000 ] - [ 0.0039402500000000, 0.0036572700000000, -0.0001526600000000 ] - [ 0.0036040500000000, 0.0034848800000000, -0.0003179600000000 ] - [ -0.0037706000000000, -0.0037314400000000, 0.0004221600000000 ] - [ -0.0037386500000000, -0.0040099500000000, 0.0002865700000000 ] - [ -0.0037409000000000, -0.0038391500000000, 0.0002045400000000 ] - [ -0.0038159800000000, -0.0040359600000000, 0.0004348800000000 ] - [ 0.0037050900000000, 0.0037796700000000, 0.0003879500000000 ] - [ 0.0037822300000000, 0.0037384500000000, 0.0003683700000000 ] - [ 0.0037328000000000, 0.0038678300000000, 0.0002808800000000 ] - [ 0.0037862700000000, 0.0037726500000000, 0.0003497600000000 ] - [ -0.0077780100000000, 0.0060115200000000, 0.0105999000000000 ] - [ 0.0038510700000000, -0.0042811400000000, -0.0003574500000000 ] - [ 0.0036177600000000, -0.0032672700000000, -0.0000272500000000 ] - [ 0.0037809600000000, -0.0041903500000000, -0.0004247000000000 ] - [ -0.0043965400000000, 0.0049108700000000, -0.0002663500000000 ] - [ -0.0036737000000000, 0.0034943200000000, -0.0003025500000000 ] - [ 0.0031681100000000, 0.0065776600000000, 0.0063045400000000 ] - [ -0.0037223800000000, 0.0034923200000000, -0.0002585100000000 ] - [ -0.0009630100000000, 0.0002470600000000, 0.0008916700000000 ] - [ -0.0010085900000000, -0.0002385500000000, 0.0007927600000000 ] - [ -0.0008875500000000, 0.0002124900000000, 0.0008016100000000 ] - [ -0.0010239200000000, -0.0001654000000000, 0.0007668900000000 ] - [ 0.0010439400000000, 0.0001465600000000, 0.0005473800000000 ] - [ 0.0009805700000000, -0.0001469500000000, 0.0008318800000000 ] - [ 0.0011507900000000, 0.0001922500000000, 0.0008274900000000 ] - [ 0.0009693800000000, -0.0002112900000000, 0.0007458400000000 ] - [ 0.0019521800000000, 0.0004316100000000, -0.0009377200000000 ] - [ 0.0009215800000000, -0.0003210300000000, -0.0007835100000000 ] - [ 0.0013495800000000, -0.0001143300000000, 0.0003539100000000 ] - [ 0.0009645600000000, -0.0003652200000000, -0.0008980300000000 ] - [ 0.0036579700000000, -0.0035444700000000, 0.0003120900000000 ] - [ 0.0037827500000000, -0.0040513400000000, 0.0003820400000000 ] - [ 0.0037167900000000, -0.0036808500000000, 0.0002948000000000 ] - [ 0.0037955200000000, -0.0040209000000000, 0.0003561700000000 ] - [ 0.0060286200000000, -0.0000962200000000, -0.0047465200000000 ] - [ 0.0060994600000000, 0.0001394700000000, -0.0048789300000000 ] - [ 0.0057057700000000, -0.0001797200000000, -0.0050170300000000 ] - [ 0.0061367800000000, 0.0002081100000000, -0.0048650100000000 ] - [ 0.0059477800000000, 0.0020228700000000, 0.0075604400000000 ] - [ 0.0060712600000000, 0.0004525300000000, 0.0046465700000000 ] - [ 0.0057380100000000, 0.0001166600000000, 0.0040477800000000 ] - [ 0.0060720500000000, 0.0003810400000000, 0.0048946500000000 ] - [ -0.0008964600000000, 0.0026475900000000, 0.0055797000000000 ] - [ -0.0061234900000000, 0.0003992800000000, 0.0047918600000000 ] - [ -0.0057178200000000, -0.0003517900000000, 0.0048270500000000 ] - [ -0.0061160000000000, 0.0003291800000000, 0.0048828900000000 ] - [ -0.0062077400000000, -0.0003104700000000, -0.0049784800000000 ] - [ -0.0060550700000000, 0.0002246900000000, -0.0048180900000000 ] - [ -0.0061647700000000, -0.0002248600000000, -0.0047628000000000 ] - [ -0.0060597400000000, 0.0001884300000000, -0.0048613700000000 ] - [ 0.0127655000000000, 0.0010459600000000, -0.0108884800000000 ] - [ 0.0119174200000000, 0.0003453600000000, -0.0078504000000000 ] - [ 0.0117422200000000, 0.0007896100000000, -0.0051350900000000 ] - [ 0.0119332700000000, 0.0003133700000000, -0.0079210200000000 ] - [ -0.0152075300000000, 0.0032993800000000, -0.0081039200000000 ] - [ -0.0116752900000000, 0.0005512500000000, -0.0078966200000000 ] - [ -0.0121540200000000, -0.0001194400000000, -0.0076675800000000 ] - [ -0.0118737100000000, 0.0002986900000000, -0.0078745600000000 ] - [ -0.0115720300000000, -0.0000575200000000, 0.0080195000000000 ] - [ -0.0119904600000000, 0.0001637300000000, 0.0078683800000000 ] - [ -0.0118937600000000, -0.0001203000000000, 0.0078906100000000 ] - [ -0.0119840000000000, 0.0001391100000000, 0.0079303500000000 ] - [ 0.0119245200000000, -0.0001813600000000, 0.0078441400000000 ] - [ 0.0119237400000000, 0.0001755200000000, 0.0079091600000000 ] - [ 0.0123423200000000, -0.0002599900000000, 0.0080795700000000 ] - [ 0.0119121000000000, 0.0002251100000000, 0.0078657400000000 ] - [ 0.0055251600000000, -0.0392197900000000, -0.0063423600000000 ] - [ 0.0081774200000000, 0.0077596300000000, 0.0063763800000000 ] - [ 0.0082451700000000, 0.0065165100000000, 0.0062122700000000 ] - [ 0.0081728200000000, 0.0076691300000000, 0.0063776100000000 ] - [ -0.0081096400000000, -0.0077596200000000, 0.0064181400000000 ] - [ -0.0081422200000000, -0.0068877100000000, 0.0062549700000000 ] - [ -0.0089334200000000, -0.0077599100000000, 0.0057540300000000 ] - [ -0.0081437700000000, -0.0068875100000000, 0.0062684600000000 ] - [ -0.0080605300000000, 0.0073324600000000, -0.0062535100000000 ] - [ -0.0082631900000000, 0.0073329300000000, -0.0063334000000000 ] - [ -0.0080240100000000, 0.0074208600000000, -0.0064422300000000 ] - [ -0.0083100600000000, 0.0074225200000000, -0.0062547700000000 ] - [ 0.0083524700000000, -0.0072889700000000, -0.0064230200000000 ] - [ 0.0080784500000000, -0.0070416200000000, -0.0062429500000000 ] - [ 0.0081934300000000, -0.0073172300000000, -0.0062726300000000 ] - [ 0.0081375300000000, -0.0071636900000000, -0.0063265600000000 ] - [ -0.0080988200000000, -0.0075678500000000, -0.0062790700000000 ] - [ -0.0081734300000000, -0.0070617700000000, -0.0062836200000000 ] - [ -0.0079632500000000, -0.0082309300000000, -0.0066319200000000 ] - [ -0.0081715700000000, -0.0070270600000000, -0.0062640900000000 ] - [ 0.0081701500000000, 0.0068673100000000, -0.0062922700000000 ] - [ 0.0081891700000000, 0.0075307100000000, -0.0063600300000000 ] - [ 0.0081202000000000, 0.0069209700000000, -0.0063281200000000 ] - [ 0.0081792600000000, 0.0074960600000000, -0.0063443800000000 ] - [ 0.0086329200000000, -0.0047572800000000, 0.0057956200000000 ] - [ 0.0081286300000000, -0.0065163100000000, 0.0062313900000000 ] - [ 0.0082643300000000, -0.0064704500000000, 0.0062858400000000 ] - [ 0.0081244300000000, -0.0068309400000000, 0.0062933900000000 ] - [ -0.0083453800000000, 0.0075454200000000, 0.0064995700000000 ] - [ -0.0080571700000000, 0.0074756600000000, 0.0061307500000000 ] - [ -0.0081874000000000, 0.0074779400000000, 0.0061717700000000 ] - [ -0.0081677500000000, 0.0075430900000000, 0.0065363700000000 ]- atom: 113 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0024944100000000, -0.0041969100000000, -0.0008081900000000 ] - [ 0.0039053200000000, 0.0003491100000000, -0.0015225100000000 ] - [ 0.0043261400000000, -0.0001923500000000, -0.0013121400000000 ] - [ 0.0040019700000000, 0.0001769600000000, -0.0015817400000000 ] - [ -0.0038451600000000, -0.0002753400000000, -0.0019365700000000 ] - [ -0.0041408600000000, 0.0002010300000000, -0.0015541500000000 ] - [ -0.0039413800000000, -0.0002485600000000, -0.0013536800000000 ] - [ -0.0041404800000000, 0.0001604500000000, -0.0015733700000000 ] - [ 0.0038419000000000, -0.0001398200000000, 0.0017851200000000 ] - [ 0.0041956500000000, 0.0001185000000000, 0.0015349000000000 ] - [ 0.0039904500000000, -0.0000339000000000, 0.0015484100000000 ] - [ 0.0041875900000000, 0.0001145100000000, 0.0015818500000000 ] - [ -0.0043774400000000, -0.0001728800000000, 0.0014686400000000 ] - [ -0.0040618900000000, 0.0001340600000000, 0.0015708200000000 ] - [ -0.0026455600000000, -0.0018459100000000, 0.0009691300000000 ] - [ -0.0040433100000000, 0.0001758200000000, 0.0015464300000000 ] - [ -0.0001059600000000, 0.0000702500000000, 0.0000483900000000 ] - [ 0.0001148700000000, 0.0000083700000000, -0.0000251200000000 ] - [ -0.0002860200000000, 0.0004005400000000, -0.0001524600000000 ] - [ 0.0002874100000000, 0.0003847600000000, 0.0000641800000000 ] - [ 0.0002527900000000, 0.0002854600000000, -0.0000297900000000 ] - [ -0.0003283300000000, 0.0001239500000000, -0.0001471000000000 ] - [ 0.0001028700000000, 0.0001021700000000, -0.0000154700000000 ] - [ -0.0002751300000000, 0.0001242400000000, 0.0000113600000000 ] - [ -0.0000517800000000, -0.0002504800000000, 0.0000458000000000 ] - [ 0.0000352300000000, 0.0001497200000000, -0.0000104000000000 ] - [ -0.0000232000000000, -0.0006883900000000, 0.0000270800000000 ] - [ 0.0000431800000000, 0.0001997800000000, 0.0000049700000000 ] - [ 0.0000026600000000, -0.0002841200000000, -0.0002048500000000 ] - [ -0.0000132400000000, 0.0001789300000000, 0.0000110900000000 ] - [ -0.0000058700000000, -0.0004018000000000, -0.0001059000000000 ] - [ -0.0000077200000000, 0.0001601200000000, 0.0000147400000000 ] - [ -0.0037697500000000, 0.0035438400000000, 0.0002464000000000 ] - [ -0.0037685900000000, 0.0040514100000000, 0.0003704100000000 ] - [ -0.0036606400000000, 0.0032662800000000, 0.0002992000000000 ] - [ -0.0038129300000000, 0.0040624000000000, 0.0003572300000000 ] - [ -0.0055840000000000, -0.0148874600000000, 0.0056852600000000 ] - [ -0.0010738900000000, 0.0005222300000000, -0.0007087600000000 ] - [ -0.0007378200000000, -0.0006254000000000, -0.0001851200000000 ] - [ -0.0010245100000000, 0.0003663300000000, -0.0007981900000000 ] - [ -0.0029872000000000, -0.0035281200000000, -0.0005854700000000 ] - [ -0.0037489500000000, -0.0034322300000000, -0.0002250200000000 ] - [ -0.0037589300000000, -0.0033285100000000, 0.0005166800000000 ] - [ -0.0037942600000000, -0.0034849500000000, -0.0004699600000000 ] - [ 0.0038186200000000, 0.0049833400000000, -0.0001827800000000 ] - [ 0.0043101400000000, 0.0043975800000000, -0.0010146000000000 ] - [ 0.0035797000000000, 0.0040300600000000, -0.0005202500000000 ] - [ 0.0039176500000000, 0.0042051500000000, -0.0003554400000000 ] - [ -0.0037499400000000, -0.0039562900000000, 0.0002508200000000 ] - [ -0.0037825200000000, -0.0036763700000000, 0.0003851800000000 ] - [ -0.0037806900000000, -0.0038488700000000, 0.0004654200000000 ] - [ -0.0037065100000000, -0.0036501100000000, 0.0002361800000000 ] - [ 0.0038185600000000, 0.0039098600000000, 0.0002779900000000 ] - [ 0.0037411300000000, 0.0039507400000000, 0.0002982500000000 ] - [ 0.0037899900000000, 0.0038208600000000, 0.0003870800000000 ] - [ 0.0037366900000000, 0.0039172200000000, 0.0003188900000000 ] - [ 0.0155903600000000, -0.0138102900000000, -0.0115719300000000 ] - [ 0.0036708300000000, -0.0034088300000000, -0.0003085700000000 ] - [ 0.0039017600000000, -0.0044237000000000, -0.0006396600000000 ] - [ 0.0037404600000000, -0.0034989700000000, -0.0002440300000000 ] - [ -0.0031273700000000, 0.0027790800000000, -0.0004099500000000 ] - [ -0.0038492800000000, 0.0041937400000000, -0.0003695000000000 ] - [ -0.0106880300000000, 0.0010566600000000, -0.0069686500000000 ] - [ -0.0037997300000000, 0.0041953400000000, -0.0004130000000000 ] - [ -0.0010431900000000, -0.0002467800000000, 0.0006791200000000 ] - [ -0.0009980400000000, 0.0002397400000000, 0.0007782700000000 ] - [ -0.0011184200000000, -0.0002123100000000, 0.0007701400000000 ] - [ -0.0009829100000000, 0.0001686200000000, 0.0008047600000000 ] - [ 0.0009612800000000, -0.0001477900000000, 0.0010248700000000 ] - [ 0.0010252100000000, 0.0001473900000000, 0.0007394000000000 ] - [ 0.0008549700000000, -0.0001937900000000, 0.0007443300000000 ] - [ 0.0010366000000000, 0.0002106300000000, 0.0008245700000000 ] - [ 0.0000511900000000, -0.0004355500000000, -0.0006346400000000 ] - [ 0.0010835600000000, 0.0003214300000000, -0.0007885600000000 ] - [ 0.0006523200000000, 0.0001118300000000, -0.0019280600000000 ] - [ 0.0010410100000000, 0.0003653400000000, -0.0006735600000000 ] - [ 0.0038657700000000, -0.0041469600000000, 0.0003576900000000 ] - [ 0.0037393500000000, -0.0036362100000000, 0.0002881300000000 ] - [ 0.0038068400000000, -0.0040109200000000, 0.0003786900000000 ] - [ 0.0037267200000000, -0.0036669700000000, 0.0003165100000000 ] - [ 0.0061227200000000, 0.0000984000000000, -0.0049539100000000 ] - [ 0.0060543200000000, -0.0001396800000000, -0.0048222300000000 ] - [ 0.0064472800000000, 0.0001811500000000, -0.0046821300000000 ] - [ 0.0060160200000000, -0.0002079400000000, -0.0048346100000000 ] - [ 0.0062031400000000, -0.0020358000000000, 0.0021221300000000 ] - [ 0.0060824600000000, -0.0004516900000000, 0.0050524200000000 ] - [ 0.0064197600000000, -0.0001170600000000, 0.0056586100000000 ] - [ 0.0060815500000000, -0.0003819500000000, 0.0048075200000000 ] - [ -0.0112242400000000, -0.0026490400000000, 0.0041215500000000 ] - [ -0.0060295100000000, -0.0003985400000000, 0.0049084400000000 ] - [ -0.0064354300000000, 0.0003500900000000, 0.0048762700000000 ] - [ -0.0060380000000000, -0.0003283600000000, 0.0048177500000000 ] - [ -0.0059465100000000, 0.0003117300000000, -0.0047236200000000 ] - [ -0.0060975100000000, -0.0002260300000000, -0.0048824900000000 ] - [ -0.0059896400000000, 0.0002247800000000, -0.0049368200000000 ] - [ -0.0060931800000000, -0.0001905300000000, -0.0048387200000000 ] - [ 0.0111011900000000, -0.0010485100000000, -0.0049064300000000 ] - [ 0.0119500300000000, -0.0003448000000000, -0.0079378700000000 ] - [ 0.0121255100000000, -0.0007883200000000, -0.0106309400000000 ] - [ 0.0119334000000000, -0.0003125700000000, -0.0078666600000000 ] - [ -0.0086295900000000, -0.0033168900000000, -0.0076790200000000 ] - [ -0.0121890800000000, -0.0005505600000000, -0.0078923100000000 ] - [ -0.0117110500000000, 0.0001207500000000, -0.0081188700000000 ] - [ -0.0119922700000000, -0.0002990000000000, -0.0079121200000000 ] - [ -0.0122958000000000, 0.0000581300000000, 0.0077692800000000 ] - [ -0.0118760600000000, -0.0001639200000000, 0.0079199000000000 ] - [ -0.0119722800000000, 0.0001221700000000, 0.0078968900000000 ] - [ -0.0118832800000000, -0.0001391900000000, 0.0078569800000000 ] - [ 0.0119413200000000, 0.0001815200000000, 0.0079417700000000 ] - [ 0.0119417200000000, -0.0001771300000000, 0.0078782400000000 ] - [ 0.0115227200000000, 0.0002585500000000, 0.0077087300000000 ] - [ 0.0119542300000000, -0.0002266400000000, 0.0079229200000000 ] - [ 0.0102625700000000, 0.0533894600000000, 0.0195538200000000 ] - [ 0.0081570300000000, 0.0067988100000000, 0.0062539800000000 ] - [ 0.0080907300000000, 0.0080406400000000, 0.0064206600000000 ] - [ 0.0081619300000000, 0.0068898200000000, 0.0062541500000000 ] - [ -0.0082323100000000, -0.0067951400000000, 0.0062230700000000 ] - [ -0.0081919500000000, -0.0076693700000000, 0.0063751600000000 ] - [ -0.0074070200000000, -0.0067946100000000, 0.0068696500000000 ] - [ -0.0081899500000000, -0.0076693600000000, 0.0063621300000000 ] - [ -0.0082730600000000, 0.0072248800000000, -0.0063772100000000 ] - [ -0.0080720100000000, 0.0072245700000000, -0.0062978100000000 ] - [ -0.0083108800000000, 0.0071359700000000, -0.0061877800000000 ] - [ -0.0080250900000000, 0.0071364700000000, -0.0063747900000000 ] - [ 0.0079812000000000, -0.0072681900000000, -0.0062075400000000 ] - [ 0.0082545900000000, -0.0075170500000000, -0.0063883200000000 ] - [ 0.0081413900000000, -0.0072405400000000, -0.0063577400000000 ] - [ 0.0081961500000000, -0.0073960600000000, -0.0063052200000000 ] - [ -0.0082358900000000, -0.0069871800000000, -0.0063527200000000 ] - [ -0.0081611700000000, -0.0074964500000000, -0.0063479500000000 ] - [ -0.0083633900000000, -0.0063237600000000, -0.0060008300000000 ] - [ -0.0081629700000000, -0.0075312900000000, -0.0063660700000000 ] - [ 0.0081632000000000, 0.0076917500000000, -0.0063389200000000 ] - [ 0.0081454500000000, 0.0070255700000000, -0.0062700300000000 ] - [ 0.0082126600000000, 0.0076379700000000, -0.0063036100000000 ] - [ 0.0081552100000000, 0.0070596100000000, -0.0062858500000000 ] - [ 0.0077022500000000, -0.0097628500000000, 0.0068347700000000 ] - [ 0.0082074600000000, -0.0080425600000000, 0.0063976200000000 ] - [ 0.0080687600000000, -0.0080842100000000, 0.0063507100000000 ] - [ 0.0082111000000000, -0.0077263000000000, 0.0063374900000000 ] - [ -0.0079899100000000, 0.0070144200000000, 0.0061306700000000 ] - [ -0.0082775900000000, 0.0070797900000000, 0.0064985300000000 ] - [ -0.0081477200000000, 0.0070815200000000, 0.0064600200000000 ] - [ -0.0081664200000000, 0.0070125400000000, 0.0060940600000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0039160400000000, -0.0007711700000000, -0.0012447500000000 ] - [ 0.0041145900000000, -0.0000665600000000, -0.0015661900000000 ] - [ 0.0040104200000000, 0.0000621800000000, -0.0018906500000000 ] - [ 0.0041195800000000, -0.0000162800000000, -0.0015568400000000 ] - [ -0.0040095200000000, 0.0001816800000000, -0.0013652700000000 ] - [ -0.0040895100000000, -0.0000593300000000, -0.0015552100000000 ] - [ -0.0043277300000000, -0.0002297500000000, -0.0017025200000000 ] - [ -0.0041086200000000, 0.0000075600000000, -0.0015746400000000 ] - [ 0.0042489100000000, -0.0001080300000000, 0.0016791100000000 ] - [ 0.0041161200000000, 0.0000083000000000, 0.0015852100000000 ] - [ 0.0039734500000000, 0.0002211500000000, 0.0014669500000000 ] - [ 0.0040893100000000, -0.0000394200000000, 0.0015488900000000 ] - [ -0.0042720100000000, 0.0000183600000000, 0.0013317300000000 ] - [ -0.0041102900000000, -0.0000241900000000, 0.0015524200000000 ] - [ -0.0045551700000000, 0.0005776700000000, 0.0019793900000000 ] - [ -0.0041265100000000, -0.0000168100000000, 0.0015790700000000 ] - [ 0.0000201400000000, -0.0000131300000000, -0.0000580700000000 ] - [ 0.0000309100000000, 0.0000209500000000, -0.0000277600000000 ] - [ 0.0000339000000000, 0.0000115200000000, 0.0000588200000000 ] - [ -0.0000883200000000, -0.0001055000000000, -0.0000308400000000 ] - [ -0.0001830800000000, -0.0002072200000000, 0.0000981600000000 ] - [ -0.0000617800000000, 0.0001726600000000, 0.0001170800000000 ] - [ 0.0000239100000000, 0.0000644500000000, -0.0000229400000000 ] - [ 0.0002044900000000, -0.0002734600000000, -0.0000849200000000 ] - [ 0.0001247100000000, 0.0000694600000000, -0.0003223800000000 ] - [ 0.0000010000000000, -0.0000206400000000, -0.0000052800000000 ] - [ -0.0001716000000000, 0.0000722900000000, 0.0002198000000000 ] - [ -0.0000004200000000, -0.0000255700000000, 0.0000072100000000 ] - [ 0.0030497900000000, 0.0008508600000000, 0.0046512400000000 ] - [ -0.0000042600000000, -0.0000286100000000, 0.0000033100000000 ] - [ 0.0002739300000000, 0.0001471400000000, -0.0004660200000000 ] - [ -0.0000081100000000, -0.0000176600000000, -0.0000022700000000 ] - [ -0.0038808700000000, 0.0038786100000000, 0.0003064200000000 ] - [ -0.0037647500000000, 0.0038052000000000, 0.0003234600000000 ] - [ -0.0037604200000000, 0.0037189600000000, 0.0002604400000000 ] - [ -0.0037501500000000, 0.0038221300000000, 0.0003245200000000 ] - [ -0.0036030700000000, -0.0069632300000000, 0.0036271400000000 ] - [ -0.0009982800000000, -0.0000631300000000, -0.0007593500000000 ] - [ -0.0014001200000000, 0.0003724400000000, -0.0021980000000000 ] - [ -0.0009926100000000, -0.0000620900000000, -0.0007955400000000 ] - [ -0.0029365600000000, -0.0029944200000000, -0.0009609100000000 ] - [ -0.0037929300000000, -0.0039996500000000, -0.0004754200000000 ] - [ -0.0040793700000000, -0.0045684200000000, 0.0000842100000000 ] - [ -0.0036757600000000, -0.0038311600000000, -0.0002182700000000 ] - [ 0.0042136700000000, 0.0034445100000000, 0.0002639200000000 ] - [ 0.0036442200000000, 0.0037914400000000, -0.0001300100000000 ] - [ 0.0035039100000000, 0.0040085600000000, -0.0006334500000000 ] - [ 0.0039062900000000, 0.0037831100000000, -0.0004600600000000 ] - [ -0.0038764000000000, -0.0037199800000000, 0.0002387800000000 ] - [ -0.0037732300000000, -0.0038917700000000, 0.0003421700000000 ] - [ -0.0037097700000000, -0.0038904400000000, 0.0003351500000000 ] - [ -0.0037441300000000, -0.0038297100000000, 0.0003072300000000 ] - [ 0.0036456600000000, 0.0038139700000000, 0.0005777400000000 ] - [ 0.0038008900000000, 0.0038376800000000, 0.0004200200000000 ] - [ 0.0037900200000000, 0.0038629400000000, 0.0001994700000000 ] - [ 0.0037317000000000, 0.0038170000000000, 0.0002671300000000 ] - [ -0.0105222100000000, 0.0069351600000000, 0.0146690900000000 ] - [ 0.0037783300000000, -0.0039053300000000, -0.0003062600000000 ] - [ 0.0040274700000000, -0.0035884300000000, -0.0010363800000000 ] - [ 0.0037552600000000, -0.0038851000000000, -0.0003636900000000 ] - [ -0.0036724300000000, 0.0038121200000000, -0.0013148900000000 ] - [ -0.0037404700000000, 0.0037894300000000, -0.0003609400000000 ] - [ 0.0115220000000000, 0.0067344000000000, 0.0145946000000000 ] - [ -0.0037481100000000, 0.0038025200000000, -0.0003173200000000 ] - [ -0.0011657300000000, 0.0000423100000000, 0.0009685700000000 ] - [ -0.0010050800000000, -0.0000451400000000, 0.0008208100000000 ] - [ -0.0008963200000000, -0.0000677900000000, 0.0006417500000000 ] - [ -0.0010089800000000, -0.0000098200000000, 0.0007534200000000 ] - [ 0.0009691700000000, -0.0000298400000000, 0.0007567800000000 ] - [ 0.0009918700000000, 0.0000086700000000, 0.0008154600000000 ] - [ 0.0010319700000000, 0.0002432000000000, 0.0006808000000000 ] - [ 0.0010205900000000, -0.0000888600000000, 0.0007456000000000 ] - [ 0.0015098600000000, -0.0002211100000000, -0.0012821200000000 ] - [ 0.0009456900000000, 0.0000370800000000, -0.0008328100000000 ] - [ 0.0010369600000000, 0.0007969100000000, -0.0003919300000000 ] - [ 0.0010484700000000, -0.0001324600000000, -0.0007567900000000 ] - [ 0.0037413100000000, -0.0037097800000000, 0.0007458000000000 ] - [ 0.0037539900000000, -0.0038849600000000, 0.0003719800000000 ] - [ 0.0036533600000000, -0.0037928900000000, 0.0000596000000000 ] - [ 0.0037768000000000, -0.0038684800000000, 0.0003098200000000 ] - [ 0.0060406900000000, 0.0000446300000000, -0.0047053900000000 ] - [ 0.0060807200000000, 0.0000097800000000, -0.0048252800000000 ] - [ 0.0059942500000000, -0.0002740200000000, -0.0049716800000000 ] - [ 0.0060684400000000, 0.0000550400000000, -0.0048842600000000 ] - [ 0.0060731900000000, 0.0025737000000000, 0.0066320200000000 ] - [ 0.0060968200000000, 0.0000341300000000, 0.0048119900000000 ] - [ 0.0061912500000000, -0.0003834000000000, 0.0051297300000000 ] - [ 0.0061022800000000, 0.0000127700000000, 0.0049917300000000 ] - [ -0.0052353800000000, 0.0010883400000000, 0.0035807300000000 ] - [ -0.0060809800000000, 0.0000407200000000, 0.0048095900000000 ] - [ -0.0062566300000000, -0.0001041900000000, 0.0055072300000000 ] - [ -0.0060902000000000, 0.0000516000000000, 0.0048930600000000 ] - [ -0.0058001400000000, -0.0002349600000000, -0.0048868400000000 ] - [ -0.0060585700000000, 0.0000563500000000, -0.0048531800000000 ] - [ -0.0061690000000000, 0.0000561000000000, -0.0047508300000000 ] - [ -0.0060754100000000, 0.0000080800000000, -0.0048359700000000 ] - [ 0.0108992000000000, -0.0024415200000000, -0.0045961300000000 ] - [ 0.0119327400000000, 0.0000880800000000, -0.0078619800000000 ] - [ 0.0117894800000000, 0.0030344500000000, -0.0038476700000000 ] - [ 0.0119064000000000, 0.0000277900000000, -0.0079013200000000 ] - [ -0.0121869700000000, 0.0001194300000000, -0.0081435000000000 ] - [ -0.0119336000000000, 0.0000883800000000, -0.0079483000000000 ] - [ -0.0119819300000000, -0.0000263200000000, -0.0072289000000000 ] - [ -0.0119222600000000, 0.0000281200000000, -0.0078509900000000 ] - [ -0.0116663500000000, 0.0001331500000000, 0.0076735300000000 ] - [ -0.0119281600000000, 0.0000222300000000, 0.0078547300000000 ] - [ -0.0119765000000000, -0.0000717900000000, 0.0080347500000000 ] - [ -0.0119530900000000, 0.0000399200000000, 0.0079415700000000 ] - [ 0.0119296500000000, -0.0000557800000000, 0.0079796600000000 ] - [ 0.0119361500000000, 0.0000373800000000, 0.0079104300000000 ] - [ 0.0119469300000000, 0.0000978200000000, 0.0078527600000000 ] - [ 0.0119177800000000, 0.0000076000000000, 0.0078766000000000 ] - [ 0.0081280500000000, -0.0056607600000000, -0.0432716600000000 ] - [ 0.0081626500000000, 0.0073398700000000, 0.0063225600000000 ] - [ 0.0081509100000000, 0.0071748200000000, 0.0069046000000000 ] - [ 0.0081758200000000, 0.0073397200000000, 0.0063334600000000 ] - [ -0.0095454700000000, -0.0067207500000000, 0.0075164800000000 ] - [ -0.0081662700000000, -0.0072322800000000, 0.0063058700000000 ] - [ -0.0069414300000000, -0.0073780500000000, 0.0075317000000000 ] - [ -0.0081702900000000, -0.0072191700000000, 0.0063057200000000 ] - [ -0.0081052400000000, 0.0072963200000000, -0.0062601500000000 ] - [ -0.0081374100000000, 0.0072170400000000, -0.0062600900000000 ] - [ -0.0081940100000000, 0.0072189000000000, -0.0063350100000000 ] - [ -0.0082513200000000, 0.0074059400000000, -0.0063353800000000 ] - [ 0.0083185200000000, -0.0073866800000000, -0.0063974000000000 ] - [ 0.0081830100000000, -0.0072062300000000, -0.0063578200000000 ] - [ 0.0081365400000000, -0.0072361900000000, -0.0062577000000000 ] - [ 0.0081730300000000, -0.0072889300000000, -0.0062683800000000 ] - [ -0.0079146300000000, -0.0072419500000000, -0.0060448100000000 ] - [ -0.0081704100000000, -0.0072462800000000, -0.0063014200000000 ] - [ -0.0091682000000000, -0.0075958100000000, -0.0063298700000000 ] - [ -0.0081605300000000, -0.0072280700000000, -0.0063119700000000 ] - [ 0.0081730100000000, 0.0072555600000000, -0.0064633000000000 ] - [ 0.0081749000000000, 0.0073239200000000, -0.0063364200000000 ] - [ 0.0082686400000000, 0.0072909600000000, -0.0060405600000000 ] - [ 0.0081625600000000, 0.0073081100000000, -0.0063048500000000 ] - [ 0.0080230400000000, -0.0067656100000000, 0.0060506800000000 ] - [ 0.0081591800000000, -0.0071960800000000, 0.0061057400000000 ] - [ 0.0081253400000000, -0.0072429700000000, 0.0075826900000000 ] - [ 0.0081465200000000, -0.0072576400000000, 0.0065139900000000 ] - [ -0.0084012000000000, 0.0074993100000000, 0.0063737500000000 ] - [ -0.0082223900000000, 0.0071344300000000, 0.0063256300000000 ] - [ -0.0081244800000000, 0.0070953400000000, 0.0063241600000000 ] - [ -0.0081152000000000, 0.0074623600000000, 0.0063723100000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0042945000000000, 0.0007835300000000, -0.0018835600000000 ] - [ 0.0040870900000000, 0.0000675100000000, -0.0015580000000000 ] - [ 0.0041924300000000, -0.0000624000000000, -0.0012340600000000 ] - [ 0.0040826300000000, 0.0000161000000000, -0.0015680100000000 ] - [ -0.0041917700000000, -0.0001823400000000, -0.0017621800000000 ] - [ -0.0041130100000000, 0.0000596800000000, -0.0015693300000000 ] - [ -0.0038745100000000, 0.0002291500000000, -0.0014206900000000 ] - [ -0.0040938100000000, -0.0000068400000000, -0.0015498200000000 ] - [ 0.0039531600000000, 0.0001087000000000, 0.0014446800000000 ] - [ 0.0040865000000000, -0.0000083300000000, 0.0015395700000000 ] - [ 0.0042281900000000, -0.0002211200000000, 0.0016575000000000 ] - [ 0.0041129100000000, 0.0000393300000000, 0.0015761700000000 ] - [ -0.0039297500000000, -0.0000185700000000, 0.0017931300000000 ] - [ -0.0040919200000000, 0.0000243200000000, 0.0015722300000000 ] - [ -0.0036475100000000, -0.0005777800000000, 0.0011463400000000 ] - [ -0.0040754500000000, 0.0000169100000000, 0.0015457400000000 ] - [ -0.0000204400000000, 0.0000135100000000, 0.0000579500000000 ] - [ -0.0000310000000000, -0.0000211000000000, 0.0000278400000000 ] - [ -0.0000333800000000, -0.0000126700000000, -0.0000583600000000 ] - [ 0.0000900800000000, 0.0001078200000000, 0.0000311000000000 ] - [ 0.0001836200000000, 0.0002080700000000, -0.0000988700000000 ] - [ 0.0000616000000000, -0.0001729900000000, -0.0001182200000000 ] - [ -0.0000234100000000, -0.0000643300000000, 0.0000230400000000 ] - [ -0.0002039700000000, 0.0002738500000000, 0.0000855100000000 ] - [ -0.0001251600000000, -0.0000701600000000, 0.0003229400000000 ] - [ -0.0000010900000000, 0.0000206700000000, 0.0000053600000000 ] - [ 0.0001728800000000, -0.0000736900000000, -0.0002189100000000 ] - [ 0.0000006400000000, 0.0000260300000000, -0.0000071900000000 ] - [ -0.0031727900000000, -0.0008782300000000, -0.0048003500000000 ] - [ 0.0000042700000000, 0.0000290500000000, -0.0000029900000000 ] - [ -0.0002722600000000, -0.0001478800000000, 0.0004620500000000 ] - [ 0.0000082500000000, 0.0000177000000000, 0.0000023200000000 ] - [ -0.0036450800000000, 0.0038016400000000, 0.0003547200000000 ] - [ -0.0037613700000000, 0.0038755700000000, 0.0003369900000000 ] - [ -0.0037653200000000, 0.0039612700000000, 0.0004035500000000 ] - [ -0.0037765400000000, 0.0038560200000000, 0.0003371500000000 ] - [ 0.0016562600000000, 0.0070880900000000, -0.0051811400000000 ] - [ -0.0010169100000000, 0.0000639500000000, -0.0008151700000000 ] - [ -0.0006162300000000, -0.0003715500000000, 0.0006258600000000 ] - [ -0.0010232500000000, 0.0000637700000000, -0.0007768000000000 ] - [ -0.0045929100000000, -0.0046877000000000, 0.0002965900000000 ] - [ -0.0037354900000000, -0.0036806300000000, -0.0001859100000000 ] - [ -0.0034481800000000, -0.0031119600000000, -0.0007388800000000 ] - [ -0.0038510600000000, -0.0038488900000000, -0.0004436500000000 ] - [ 0.0033102600000000, 0.0042310100000000, -0.0009318500000000 ] - [ 0.0038828900000000, 0.0038902200000000, -0.0005401900000000 ] - [ 0.0040191300000000, 0.0036732800000000, -0.0000318300000000 ] - [ 0.0036172300000000, 0.0038934300000000, -0.0002024300000000 ] - [ -0.0036495600000000, -0.0039598000000000, 0.0004261400000000 ] - [ -0.0037533100000000, -0.0037886800000000, 0.0003237300000000 ] - [ -0.0038143700000000, -0.0037898400000000, 0.0003327200000000 ] - [ -0.0037807900000000, -0.0038504700000000, 0.0003567000000000 ] - [ 0.0038799200000000, 0.0038671800000000, 0.0000847800000000 ] - [ 0.0037251300000000, 0.0038443100000000, 0.0002411000000000 ] - [ 0.0037376300000000, 0.0038184300000000, 0.0004616600000000 ] - [ 0.0037946900000000, 0.0038632900000000, 0.0003949400000000 ] - [ 0.0184443800000000, -0.0149627800000000, -0.0155472500000000 ] - [ 0.0037468000000000, -0.0037733600000000, -0.0003567500000000 ] - [ 0.0034982100000000, -0.0040915400000000, 0.0003747800000000 ] - [ 0.0037712300000000, -0.0037937500000000, -0.0002962200000000 ] - [ -0.0038527100000000, 0.0038659100000000, 0.0006485300000000 ] - [ -0.0037859200000000, 0.0038908300000000, -0.0003034500000000 ] - [ -0.0184969400000000, 0.0011461000000000, -0.0148745700000000 ] - [ -0.0037783900000000, 0.0038782400000000, -0.0003489400000000 ] - [ -0.0008499700000000, -0.0000428400000000, 0.0006041000000000 ] - [ -0.0010106300000000, 0.0000456900000000, 0.0007531900000000 ] - [ -0.0011192100000000, 0.0000656300000000, 0.0009312000000000 ] - [ -0.0010073000000000, 0.0000064800000000, 0.0008206900000000 ] - [ 0.0010474500000000, 0.0000312900000000, 0.0008168600000000 ] - [ 0.0010234900000000, -0.0000090800000000, 0.0007585600000000 ] - [ 0.0009828000000000, -0.0002428300000000, 0.0008912900000000 ] - [ 0.0009943500000000, 0.0000907100000000, 0.0008270200000000 ] - [ 0.0005076000000000, 0.0002231800000000, -0.0002910500000000 ] - [ 0.0010703800000000, -0.0000363200000000, -0.0007396000000000 ] - [ 0.0009764800000000, -0.0007950400000000, -0.0011775800000000 ] - [ 0.0009686600000000, 0.0001340100000000, -0.0008164100000000 ] - [ 0.0037841000000000, -0.0039683500000000, -0.0000766100000000 ] - [ 0.0037730800000000, -0.0037948400000000, 0.0002950200000000 ] - [ 0.0038737900000000, -0.0038829800000000, 0.0006054300000000 ] - [ 0.0037479300000000, -0.0038095700000000, 0.0003554000000000 ] - [ 0.0060841300000000, -0.0000463000000000, -0.0049860900000000 ] - [ 0.0060435100000000, -0.0000102900000000, -0.0048669900000000 ] - [ 0.0061276600000000, 0.0002720500000000, -0.0047206200000000 ] - [ 0.0060554800000000, -0.0000564300000000, -0.0048071500000000 ] - [ 0.0060422900000000, -0.0025997600000000, 0.0030472900000000 ] - [ 0.0060277900000000, -0.0000360500000000, 0.0048828300000000 ] - [ 0.0059366600000000, 0.0003808000000000, 0.0045636700000000 ] - [ 0.0060223600000000, -0.0000126800000000, 0.0046992300000000 ] - [ -0.0069028300000000, -0.0010996200000000, 0.0061079000000000 ] - [ -0.0060429600000000, -0.0000411500000000, 0.0048827900000000 ] - [ -0.0058650200000000, 0.0001046700000000, 0.0041861000000000 ] - [ -0.0060328400000000, -0.0000519600000000, 0.0047981300000000 ] - [ -0.0063238800000000, 0.0002359200000000, -0.0048047800000000 ] - [ -0.0060671400000000, -0.0000566100000000, -0.0048397000000000 ] - [ -0.0059560500000000, -0.0000543500000000, -0.0049428900000000 ] - [ -0.0060487200000000, -0.0000059800000000, -0.0048569200000000 ] - [ 0.0129542500000000, 0.0024594500000000, -0.0112079600000000 ] - [ 0.0119205400000000, -0.0000886100000000, -0.0079151600000000 ] - [ 0.0120563300000000, -0.0029995600000000, -0.0118955200000000 ] - [ 0.0119469000000000, -0.0000280300000000, -0.0078752600000000 ] - [ -0.0116717200000000, -0.0001081100000000, -0.0076381500000000 ] - [ -0.0119201900000000, -0.0000907100000000, -0.0078273100000000 ] - [ -0.0118705600000000, 0.0000257700000000, -0.0085471800000000 ] - [ -0.0119305100000000, -0.0000281900000000, -0.0079282000000000 ] - [ -0.0121872300000000, -0.0001343300000000, 0.0081020300000000 ] - [ -0.0119246600000000, -0.0000225800000000, 0.0079221200000000 ] - [ -0.0118771900000000, 0.0000701900000000, 0.0077430700000000 ] - [ -0.0119000400000000, -0.0000407800000000, 0.0078357200000000 ] - [ 0.0119236900000000, 0.0000563100000000, 0.0077984500000000 ] - [ 0.0119176500000000, -0.0000364000000000, 0.0078671900000000 ] - [ 0.0119035200000000, -0.0000974400000000, 0.0079238300000000 ] - [ 0.0119357500000000, -0.0000064700000000, 0.0079004400000000 ] - [ 0.0073007200000000, 0.0202404000000000, 0.0558728100000000 ] - [ 0.0081616800000000, 0.0072149000000000, 0.0063038000000000 ] - [ 0.0081725400000000, 0.0073821300000000, 0.0057223000000000 ] - [ 0.0081490500000000, 0.0072148100000000, 0.0062910700000000 ] - [ -0.0067580900000000, -0.0078362400000000, 0.0050933300000000 ] - [ -0.0081583300000000, -0.0073248200000000, 0.0063200400000000 ] - [ -0.0093625700000000, -0.0071821800000000, 0.0051074300000000 ] - [ -0.0081551400000000, -0.0073385600000000, 0.0063205500000000 ] - [ -0.0082210000000000, 0.0072601600000000, -0.0063653100000000 ] - [ -0.0081875100000000, 0.0073388200000000, -0.0063662300000000 ] - [ -0.0081314400000000, 0.0073361600000000, -0.0062897100000000 ] - [ -0.0080737100000000, 0.0071499400000000, -0.0062904700000000 ] - [ 0.0080046400000000, -0.0071693200000000, -0.0062276000000000 ] - [ 0.0081425700000000, -0.0073498400000000, -0.0062678900000000 ] - [ 0.0081877000000000, -0.0073183400000000, -0.0063679600000000 ] - [ 0.0081518200000000, -0.0072657700000000, -0.0063566800000000 ] - [ -0.0084130000000000, -0.0073159500000000, -0.0065821700000000 ] - [ -0.0081541700000000, -0.0073098300000000, -0.0063239800000000 ] - [ -0.0071622700000000, -0.0069631400000000, -0.0063058000000000 ] - [ -0.0081638300000000, -0.0073286000000000, -0.0063135400000000 ] - [ 0.0081510200000000, 0.0073007800000000, -0.0061627000000000 ] - [ 0.0081496600000000, 0.0072325800000000, -0.0062894800000000 ] - [ 0.0080564100000000, 0.0072649400000000, -0.0065847500000000 ] - [ 0.0081624900000000, 0.0072488100000000, -0.0063207600000000 ] - [ 0.0083024700000000, -0.0078014300000000, 0.0065744200000000 ] - [ 0.0081666200000000, -0.0073589800000000, 0.0065202500000000 ] - [ 0.0081992300000000, -0.0073055800000000, 0.0050426700000000 ] - [ 0.0081789700000000, -0.0073005700000000, 0.0061122500000000 ] - [ -0.0079227600000000, 0.0070568000000000, 0.0062528500000000 ] - [ -0.0081018500000000, 0.0074210100000000, 0.0063025900000000 ] - [ -0.0081991700000000, 0.0074603700000000, 0.0063004900000000 ] - [ -0.0082097200000000, 0.0070934700000000, 0.0062519500000000 ]