# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d4556b46-2d69-4cbd-b593-c72b2bd3a1b2/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 ZnSiO3 / C2/c (15) / materials id 562182](https://mdr.nims.go.jp/datasets/90c01481-4397-44a0-9b2c-0d6addf9aac4) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.903956670000000, -4.618827170000000, 0.018212060000000 ] # a - [ 4.903956670000000, 4.618827170000000, 0.018212060000000 ] # b - [ -2.004746350000000, 0.000000000000000, 4.929388690000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.108985190000000, 0.891014810000000, 0.250000000000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.768494950000000, 0.231505050000000, 0.250000000000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.231505050000000, 0.768494950000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.891014810000000, 0.108985190000000, 0.750000000000000 ] mass: 65.380000 - symbol: Si # 5 coordinates: [ 0.780648830000000, 0.612249610000000, 0.732308500000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.219351170000000, 0.387750390000000, 0.267691500000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.612249610000000, 0.780648830000000, 0.232308500000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.387750390000000, 0.219351170000000, 0.767691500000000 ] mass: 28.085500 - symbol: O # 9 coordinates: [ 0.615932520000000, 0.670309080000000, 0.472671660000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.670309080000000, 0.615932520000000, 0.972671660000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.329690920000000, 0.384067480000000, 0.027328340000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.619988750000000, 0.140007350000000, 0.875973700000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.140007350000000, 0.619988750000000, 0.375973700000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.207710610000000, 0.037894630000000, 0.643434510000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.037894630000000, 0.207710610000000, 0.143434510000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.384067480000000, 0.329690920000000, 0.527328340000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.380011250000000, 0.859992650000000, 0.124026300000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.859992650000000, 0.380011250000000, 0.624026300000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.792289390000000, 0.962105370000000, 0.356565490000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.962105370000000, 0.792289390000000, 0.856565490000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.101804725316098, -0.108252589152410, 0.041403237668036 ] # a* - [ 0.101804725316098, 0.108252589152410, 0.041403237668036 ] # b* - [ -0.000752253020543, 0.000000000000000, 0.202558975624783 ] # c*unit_cell: lattice: - [ 9.807913340000001, 0.000000000000000, 0.036424120000000 ] # a - [ 0.000000000000000, 9.237654340000001, 0.000000000000000 ] # b - [ -2.004746350000000, 0.000000000000000, 4.929388690000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.500000000000000, 0.391014810000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.731505050000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.268494950000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.608985190000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.891014810000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.231505050000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.768494950000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.108985190000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 4 - symbol: Si # 9 coordinates: [ 0.696449220000000, 0.915800390000000, 0.732308500000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.303550780000000, 0.084199610000000, 0.267691500000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.696449220000000, 0.084199610000000, 0.232308500000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.303550780000000, 0.915800390000000, 0.767691500000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.196449220000000, 0.415800390000000, 0.732308500000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.803550780000000, 0.584199610000000, 0.267691500000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 15 coordinates: [ 0.196449220000000, 0.584199610000000, 0.232308500000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 16 coordinates: [ 0.803550780000000, 0.415800390000000, 0.767691500000000 ] mass: 28.085500 reduced_to: 12 - symbol: O # 17 coordinates: [ 0.643120800000000, 0.027188280000000, 0.472671660000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.643120800000000, 0.972811720000000, 0.972671660000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.356879200000000, 0.027188280000000, 0.027328340000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.379998050000000, 0.760009300000000, 0.875973700000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.379998050000000, 0.239990700000000, 0.375973700000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.122802620000000, 0.915092010000000, 0.643434510000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.122802620000000, 0.084907990000000, 0.143434510000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.356879200000000, 0.972811720000000, 0.527328340000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.620001950000000, 0.239990700000000, 0.124026300000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.620001950000000, 0.760009300000000, 0.624026300000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.877197380000000, 0.084907990000000, 0.356565490000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.877197380000000, 0.915092010000000, 0.856565490000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.143120800000000, 0.527188280000000, 0.472671660000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 30 coordinates: [ 0.143120800000000, 0.472811720000000, 0.972671660000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 31 coordinates: [ 0.856879200000000, 0.527188280000000, 0.027328340000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.879998050000000, 0.260009300000000, 0.875973700000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 33 coordinates: [ 0.879998050000000, 0.739990700000000, 0.375973700000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 34 coordinates: [ 0.622802620000000, 0.415092010000000, 0.643434510000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 35 coordinates: [ 0.622802620000000, 0.584907990000000, 0.143434510000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 36 coordinates: [ 0.856879200000000, 0.472811720000000, 0.527328340000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 37 coordinates: [ 0.120001950000000, 0.739990700000000, 0.124026300000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 38 coordinates: [ 0.120001950000000, 0.260009300000000, 0.624026300000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 39 coordinates: [ 0.377197380000000, 0.584907990000000, 0.356565490000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 40 coordinates: [ 0.377197380000000, 0.415092010000000, 0.856565490000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 9.807913340000001, 0.000000000000000, 0.036424120000000 ] # a - [ 0.000000000000000, 9.237654340000001, 0.000000000000000 ] # b - [ -4.009492700000000, 0.000000000000000, 9.858777379999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.500000000000000, 0.391014810000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.391014810000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.731505050000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.731505050000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 5 coordinates: [ 0.500000000000000, 0.268494950000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.268494950000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.500000000000000, 0.608985190000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.608985190000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.891014810000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.891014810000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.231505050000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.231505050000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.768494950000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.768494950000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.108985190000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.108985190000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Si # 17 coordinates: [ 0.696449220000000, 0.915800390000000, 0.366154250000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.696449220000000, 0.915800390000000, 0.866154250000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.303550780000000, 0.084199610000000, 0.133845750000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.303550780000000, 0.084199610000000, 0.633845750000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.696449220000000, 0.084199610000000, 0.116154250000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.696449220000000, 0.084199610000000, 0.616154250000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.303550780000000, 0.915800390000000, 0.383845750000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.303550780000000, 0.915800390000000, 0.883845750000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.196449220000000, 0.415800390000000, 0.366154250000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 26 coordinates: [ 0.196449220000000, 0.415800390000000, 0.866154250000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 27 coordinates: [ 0.803550780000000, 0.584199610000000, 0.133845750000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 28 coordinates: [ 0.803550780000000, 0.584199610000000, 0.633845750000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 29 coordinates: [ 0.196449220000000, 0.584199610000000, 0.116154250000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 30 coordinates: [ 0.196449220000000, 0.584199610000000, 0.616154250000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 31 coordinates: [ 0.803550780000000, 0.415800390000000, 0.383845750000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 32 coordinates: [ 0.803550780000000, 0.415800390000000, 0.883845750000000 ] mass: 28.085500 reduced_to: 23 - symbol: O # 33 coordinates: [ 0.643120800000000, 0.027188280000000, 0.236335830000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.643120800000000, 0.027188280000000, 0.736335830000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.643120800000000, 0.972811720000000, 0.486335830000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.643120800000000, 0.972811720000000, 0.986335830000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.356879200000000, 0.027188280000000, 0.013664170000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.356879200000000, 0.027188280000000, 0.513664170000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.379998050000000, 0.760009300000000, 0.437986850000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.379998050000000, 0.760009300000000, 0.937986850000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.379998050000000, 0.239990700000000, 0.187986850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.379998050000000, 0.239990700000000, 0.687986850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.122802620000000, 0.915092010000000, 0.321717255000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.122802620000000, 0.915092010000000, 0.821717255000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.122802620000000, 0.084907990000000, 0.071717255000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.122802620000000, 0.084907990000000, 0.571717255000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.356879200000000, 0.972811720000000, 0.263664170000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.356879200000000, 0.972811720000000, 0.763664170000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.620001950000000, 0.239990700000000, 0.062013150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.620001950000000, 0.239990700000000, 0.562013150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.620001950000000, 0.760009300000000, 0.312013150000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.620001950000000, 0.760009300000000, 0.812013150000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.877197380000000, 0.084907990000000, 0.178282745000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.877197380000000, 0.084907990000000, 0.678282745000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.877197380000000, 0.915092010000000, 0.428282745000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.877197380000000, 0.915092010000000, 0.928282745000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.143120800000000, 0.527188280000000, 0.236335830000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.143120800000000, 0.527188280000000, 0.736335830000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 59 coordinates: [ 0.143120800000000, 0.472811720000000, 0.486335830000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.143120800000000, 0.472811720000000, 0.986335830000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 61 coordinates: [ 0.856879200000000, 0.527188280000000, 0.013664170000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.856879200000000, 0.527188280000000, 0.513664170000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.879998050000000, 0.260009300000000, 0.437986850000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.879998050000000, 0.260009300000000, 0.937986850000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 65 coordinates: [ 0.879998050000000, 0.739990700000000, 0.187986850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.879998050000000, 0.739990700000000, 0.687986850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 67 coordinates: [ 0.622802620000000, 0.415092010000000, 0.321717255000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.622802620000000, 0.415092010000000, 0.821717255000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 69 coordinates: [ 0.622802620000000, 0.584907990000000, 0.071717255000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.622802620000000, 0.584907990000000, 0.571717255000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 71 coordinates: [ 0.856879200000000, 0.472811720000000, 0.263664170000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.856879200000000, 0.472811720000000, 0.763664170000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 73 coordinates: [ 0.120001950000000, 0.739990700000000, 0.062013150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.120001950000000, 0.739990700000000, 0.562013150000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.120001950000000, 0.260009300000000, 0.312013150000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.120001950000000, 0.260009300000000, 0.812013150000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 77 coordinates: [ 0.377197380000000, 0.584907990000000, 0.178282745000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.377197380000000, 0.584907990000000, 0.678282745000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.377197380000000, 0.415092010000000, 0.428282745000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.377197380000000, 0.415092010000000, 0.928282745000000 ] mass: 15.999400 reduced_to: 55displacements:- atom: 1 displacement: [ 0.0099999310410868, 0.0000000000000000, 0.0000371372253818 ] forces: - [ -0.0510777600000000, 0.0006700300000000, -0.0045634500000000 ] - [ -0.0010173600000000, 0.0000666700000000, -0.0026427000000000 ] - [ -0.0113272000000000, -0.0001154500000000, 0.0022462200000000 ] - [ -0.0008815900000000, -0.0001074200000000, -0.0017823500000000 ] - [ -0.0058620100000000, -0.0012095400000000, -0.0126250600000000 ] - [ -0.0059505900000000, 0.0014461000000000, -0.0126135500000000 ] - [ -0.0047669800000000, -0.0008358900000000, -0.0063521200000000 ] - [ -0.0048113500000000, 0.0006714200000000, -0.0063651400000000 ] - [ 0.0036885000000000, 0.0000721000000000, -0.0004334500000000 ] - [ 0.0003381600000000, 0.0000689800000000, 0.0006589600000000 ] - [ 0.0047941600000000, -0.0001099100000000, 0.0005321900000000 ] - [ 0.0007075000000000, -0.0001028500000000, 0.0018525000000000 ] - [ 0.0013576200000000, 0.0009007200000000, 0.0012964900000000 ] - [ 0.0013577100000000, -0.0006852100000000, 0.0012860100000000 ] - [ 0.0019729800000000, -0.0002225600000000, 0.0010393900000000 ] - [ 0.0019781200000000, 0.0000851300000000, 0.0010314700000000 ] - [ -0.0012256500000000, -0.0008393500000000, 0.0019090000000000 ] - [ 0.0033441100000000, -0.0002522800000000, -0.0027231700000000 ] - [ 0.0044864900000000, 0.0148995200000000, 0.0073587300000000 ] - [ 0.0001388200000000, -0.0007347000000000, -0.0013748800000000 ] - [ 0.0048463800000000, -0.0151573300000000, 0.0076345200000000 ] - [ 0.0004872300000000, 0.0005002500000000, -0.0010843200000000 ] - [ 0.0029964000000000, 0.0005021600000000, -0.0030124000000000 ] - [ -0.0015749900000000, 0.0010922400000000, 0.0016095200000000 ] - [ 0.0047158300000000, 0.0008365200000000, -0.0022858000000000 ] - [ 0.0042471300000000, 0.0001291200000000, 0.0126994500000000 ] - [ 0.0152112900000000, 0.0055493000000000, 0.0024604100000000 ] - [ -0.0005325200000000, 0.0008529500000000, 0.0009086700000000 ] - [ 0.0154835000000000, -0.0057006200000000, 0.0027603700000000 ] - [ -0.0001864700000000, -0.0011038700000000, 0.0012271600000000 ] - [ 0.0037538200000000, 0.0001038600000000, 0.0124906500000000 ] - [ 0.0043683900000000, -0.0006002500000000, -0.0026126500000000 ] - [ 0.0024164100000000, 0.0031664100000000, -0.0038294900000000 ] - [ -0.0006490600000000, -0.0002854600000000, 0.0013044800000000 ] - [ 0.0006903900000000, -0.0002578000000000, 0.0000226700000000 ] - [ -0.0019961400000000, 0.0054154800000000, 0.0024671200000000 ] - [ 0.0023362400000000, -0.0030181800000000, -0.0039800600000000 ] - [ -0.0007256400000000, 0.0004253700000000, 0.0011405500000000 ] - [ -0.0005286900000000, 0.0005420300000000, 0.0020531600000000 ] - [ 0.0026693700000000, -0.0005485000000000, -0.0002894100000000 ] - [ 0.0127941100000000, 0.0053163900000000, -0.0027163200000000 ] - [ 0.0006546800000000, -0.0006168200000000, 0.0008348600000000 ] - [ -0.0020809800000000, -0.0001208000000000, 0.0000199400000000 ] - [ 0.0003607700000000, -0.0002543900000000, -0.0006084400000000 ] - [ -0.0038897900000000, -0.0018420100000000, -0.0021445000000000 ] - [ -0.0000602900000000, 0.0000615900000000, -0.0000344100000000 ] - [ -0.0020688900000000, -0.0055635200000000, 0.0023051000000000 ] - [ 0.0006124800000000, 0.0001086000000000, -0.0001337500000000 ] - [ 0.0137214800000000, -0.0063735200000000, -0.0030929900000000 ] - [ 0.0009843700000000, 0.0003011200000000, 0.0007781600000000 ] - [ 0.0029996300000000, 0.0008551100000000, -0.0003744000000000 ] - [ -0.0001953000000000, -0.0002357300000000, 0.0019866300000000 ] - [ -0.0045913700000000, 0.0017197300000000, -0.0023868000000000 ] - [ -0.0007688500000000, -0.0001899500000000, -0.0002786800000000 ] - [ -0.0003452100000000, 0.0003772400000000, -0.0008599300000000 ] - [ -0.0027853800000000, 0.0002437000000000, -0.0002231400000000 ] - [ -0.0039048800000000, -0.0005655100000000, 0.0019750500000000 ] - [ 0.0000255400000000, 0.0010813000000000, -0.0020556100000000 ] - [ -0.0011725800000000, 0.0001214400000000, 0.0003235200000000 ] - [ -0.0028233300000000, 0.0008611300000000, -0.0033347700000000 ] - [ -0.0039885400000000, 0.0007077900000000, 0.0018311900000000 ] - [ -0.0000275200000000, -0.0009193900000000, -0.0021941900000000 ] - [ -0.0012172300000000, 0.0013825800000000, -0.0022188500000000 ] - [ -0.0028237000000000, 0.0009870000000000, 0.0001843300000000 ] - [ -0.0036455700000000, -0.0027845400000000, -0.0018148700000000 ] - [ -0.0005435500000000, -0.0004517900000000, -0.0004369600000000 ] - [ 0.0101136800000000, 0.0018701000000000, 0.0062438900000000 ] - [ -0.0003995400000000, -0.0004353600000000, 0.0030982500000000 ] - [ 0.0007809300000000, -0.0081627200000000, 0.0026180100000000 ] - [ 0.0012289800000000, -0.0004591900000000, 0.0001412800000000 ] - [ -0.0028804700000000, -0.0010102500000000, -0.0035397200000000 ] - [ -0.0012500400000000, -0.0002685500000000, 0.0001798200000000 ] - [ -0.0033078100000000, 0.0024633900000000, -0.0018851900000000 ] - [ -0.0002099600000000, 0.0001464600000000, -0.0005153500000000 ] - [ -0.0024907900000000, -0.0006731800000000, 0.0001047900000000 ] - [ -0.0009104900000000, -0.0010852900000000, -0.0022863900000000 ] - [ -0.0000636600000000, 0.0081276600000000, 0.0023839900000000 ] - [ 0.0005258600000000, 0.0003394400000000, -0.0001185800000000 ] - [ -0.0011180700000000, 0.0005638500000000, 0.0028319200000000 ] - [ 0.0094887000000000, -0.0017323300000000, 0.0059934200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0509037400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0011751100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0177672500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001184500000000, 0.0000000000000000 ] - [ 0.0003786500000000, -0.0047744300000000, -0.0136323000000000 ] - [ -0.0003786500000000, -0.0047744300000000, 0.0136323000000000 ] - [ -0.0007865300000000, 0.0017101800000000, 0.0097329200000000 ] - [ 0.0007865300000000, 0.0017101800000000, -0.0097329200000000 ] - [ 0.0000000000000000, 0.0038085800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007051200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0020893600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004305300000000, 0.0000000000000000 ] - [ 0.0002944100000000, 0.0014881400000000, 0.0010418700000000 ] - [ -0.0002944100000000, 0.0014881400000000, -0.0010418700000000 ] - [ -0.0001493200000000, -0.0000247900000000, -0.0015815000000000 ] - [ 0.0001493200000000, -0.0000247900000000, 0.0015815000000000 ] - [ 0.0007519400000000, 0.0077511300000000, -0.0022363900000000 ] - [ -0.0013378800000000, 0.0038592100000000, 0.0027454900000000 ] - [ 0.0085562000000000, 0.0177164800000000, 0.0045944500000000 ] - [ 0.0004084200000000, 0.0003774400000000, 0.0002226000000000 ] - [ -0.0085562000000000, 0.0177164800000000, -0.0045944500000000 ] - [ -0.0004084200000000, 0.0003774400000000, -0.0002226000000000 ] - [ 0.0013378800000000, 0.0038592100000000, -0.0027454900000000 ] - [ -0.0007519400000000, 0.0077511300000000, 0.0022363900000000 ] - [ 0.0011078800000000, -0.0043444400000000, 0.0015374700000000 ] - [ -0.0008570500000000, -0.0032420700000000, -0.0019591700000000 ] - [ 0.0153908300000000, -0.0016709100000000, 0.0059738700000000 ] - [ -0.0000027800000000, -0.0000441300000000, 0.0004087800000000 ] - [ -0.0153908300000000, -0.0016709100000000, -0.0059738700000000 ] - [ 0.0000027800000000, -0.0000441300000000, -0.0004087800000000 ] - [ 0.0008570500000000, -0.0032420700000000, 0.0019591700000000 ] - [ -0.0011078800000000, -0.0043444400000000, -0.0015374700000000 ] - [ 0.0003233800000000, -0.0064155300000000, 0.0045023800000000 ] - [ 0.0003224000000000, -0.0007379900000000, -0.0002895400000000 ] - [ 0.0002686700000000, -0.0014645600000000, 0.0003034600000000 ] - [ 0.0018241800000000, -0.0064954400000000, -0.0026734900000000 ] - [ -0.0003233800000000, -0.0064155300000000, -0.0045023800000000 ] - [ -0.0003224000000000, -0.0007379900000000, 0.0002895400000000 ] - [ 0.0008349000000000, -0.0021722100000000, -0.0005285600000000 ] - [ 0.0017127300000000, -0.0051314200000000, 0.0029101400000000 ] - [ 0.0065802300000000, 0.0094278100000000, -0.0012435500000000 ] - [ -0.0005596300000000, 0.0004811800000000, -0.0005009200000000 ] - [ -0.0002998400000000, -0.0015437800000000, 0.0004547200000000 ] - [ 0.0002105700000000, -0.0015981100000000, -0.0004353800000000 ] - [ -0.0035036100000000, -0.0024291300000000, -0.0022719500000000 ] - [ -0.0000374900000000, -0.0001379200000000, 0.0000624200000000 ] - [ -0.0018241800000000, -0.0064954400000000, 0.0026734900000000 ] - [ -0.0002686700000000, -0.0014645600000000, -0.0003034600000000 ] - [ -0.0065802300000000, 0.0094278100000000, 0.0012435500000000 ] - [ 0.0005596300000000, 0.0004811800000000, 0.0005009200000000 ] - [ -0.0017127300000000, -0.0051314200000000, -0.0029101400000000 ] - [ -0.0008349000000000, -0.0021722100000000, 0.0005285600000000 ] - [ 0.0035036100000000, -0.0024291300000000, 0.0022719500000000 ] - [ 0.0000374900000000, -0.0001379200000000, -0.0000624200000000 ] - [ -0.0002105700000000, -0.0015981100000000, 0.0004353800000000 ] - [ 0.0002998400000000, -0.0015437800000000, -0.0004547200000000 ] - [ 0.0033720900000000, 0.0029271700000000, -0.0021548000000000 ] - [ -0.0000594300000000, 0.0001938900000000, 0.0004332300000000 ] - [ -0.0002070400000000, 0.0005147400000000, -0.0000036700000000 ] - [ 0.0014561100000000, 0.0026723700000000, 0.0028290100000000 ] - [ -0.0033720900000000, 0.0029271700000000, 0.0021548000000000 ] - [ 0.0000594300000000, 0.0001938900000000, -0.0004332300000000 ] - [ -0.0010054900000000, 0.0018962200000000, 0.0000314700000000 ] - [ 0.0005611300000000, 0.0020037200000000, -0.0007761700000000 ] - [ -0.0032469600000000, -0.0030551000000000, -0.0023128200000000 ] - [ -0.0003303700000000, -0.0006215300000000, -0.0000269800000000 ] - [ 0.0016818200000000, 0.0069901400000000, 0.0039052100000000 ] - [ 0.0007249100000000, 0.0035501700000000, 0.0000057700000000 ] - [ -0.0068238400000000, -0.0018191500000000, 0.0013344600000000 ] - [ 0.0004698100000000, 0.0002623400000000, -0.0003004100000000 ] - [ -0.0014561100000000, 0.0026723700000000, -0.0028290100000000 ] - [ 0.0002070400000000, 0.0005147400000000, 0.0000036700000000 ] - [ 0.0032469600000000, -0.0030551000000000, 0.0023128200000000 ] - [ 0.0003303700000000, -0.0006215300000000, 0.0000269800000000 ] - [ -0.0005611300000000, 0.0020037200000000, 0.0007761700000000 ] - [ 0.0010054900000000, 0.0018962200000000, -0.0000314700000000 ] - [ 0.0068238400000000, -0.0018191500000000, -0.0013344600000000 ] - [ -0.0004698100000000, 0.0002623400000000, 0.0003004100000000 ] - [ -0.0007249100000000, 0.0035501700000000, -0.0000057700000000 ] - [ -0.0016818200000000, 0.0069901400000000, -0.0039052100000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0516315800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0013084400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0177669000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003305400000000, 0.0000000000000000 ] - [ -0.0003437300000000, 0.0050560000000000, 0.0136333000000000 ] - [ 0.0003437300000000, 0.0050560000000000, -0.0136333000000000 ] - [ 0.0007927300000000, -0.0018752700000000, -0.0096610100000000 ] - [ -0.0007927300000000, -0.0018752700000000, 0.0096610100000000 ] - [ 0.0000000000000000, -0.0036678300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005706400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0018902300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002374100000000, 0.0000000000000000 ] - [ -0.0002919200000000, -0.0012883500000000, -0.0010332800000000 ] - [ 0.0002919200000000, -0.0012883500000000, 0.0010332800000000 ] - [ 0.0001469300000000, -0.0001000500000000, 0.0015878200000000 ] - [ -0.0001469300000000, -0.0001000500000000, -0.0015878200000000 ] - [ -0.0003978100000000, -0.0074857200000000, 0.0025740500000000 ] - [ 0.0016875200000000, -0.0036001000000000, -0.0024551000000000 ] - [ -0.0090031300000000, -0.0180009000000000, -0.0048430600000000 ] - [ -0.0007543900000000, -0.0006133500000000, -0.0005226000000000 ] - [ 0.0090031300000000, -0.0180009000000000, 0.0048430600000000 ] - [ 0.0007543900000000, -0.0006133500000000, 0.0005226000000000 ] - [ -0.0016875200000000, -0.0036001000000000, 0.0024551000000000 ] - [ 0.0003978100000000, -0.0074857200000000, -0.0025740500000000 ] - [ -0.0007610800000000, 0.0045901900000000, -0.0012219500000000 ] - [ 0.0013271800000000, 0.0034807500000000, 0.0022970500000000 ] - [ -0.0156572300000000, 0.0013872200000000, -0.0062227800000000 ] - [ -0.0003311300000000, -0.0002270800000000, -0.0007233900000000 ] - [ 0.0156572300000000, 0.0013872200000000, 0.0062227800000000 ] - [ 0.0003311300000000, -0.0002270800000000, 0.0007233900000000 ] - [ -0.0013271800000000, 0.0034807500000000, -0.0022970500000000 ] - [ 0.0007610800000000, 0.0045901900000000, 0.0012219500000000 ] - [ -0.0002792400000000, 0.0065847700000000, -0.0043667000000000 ] - [ -0.0002627100000000, 0.0008823700000000, 0.0004477300000000 ] - [ -0.0002030200000000, 0.0013019400000000, -0.0001653100000000 ] - [ -0.0017693000000000, 0.0063244700000000, 0.0028308600000000 ] - [ 0.0002792400000000, 0.0065847700000000, 0.0043667000000000 ] - [ 0.0002627100000000, 0.0008823700000000, -0.0004477300000000 ] - [ -0.0011532600000000, 0.0024629900000000, 0.0005887300000000 ] - [ -0.0020294700000000, 0.0054121300000000, -0.0028106800000000 ] - [ -0.0076357200000000, -0.0103164100000000, 0.0015788400000000 ] - [ 0.0002386400000000, -0.0007873200000000, 0.0005586600000000 ] - [ 0.0010076200000000, 0.0016752300000000, -0.0002181000000000 ] - [ 0.0005087000000000, 0.0017288100000000, 0.0006879400000000 ] - [ 0.0042173900000000, 0.0022897300000000, 0.0025095800000000 ] - [ 0.0007477000000000, -0.0000035700000000, 0.0001787000000000 ] - [ 0.0017693000000000, 0.0063244700000000, -0.0028308600000000 ] - [ 0.0002030200000000, 0.0013019400000000, 0.0001653100000000 ] - [ 0.0076357200000000, -0.0103164100000000, -0.0015788400000000 ] - [ -0.0002386400000000, -0.0007873200000000, -0.0005586600000000 ] - [ 0.0020294700000000, 0.0054121300000000, 0.0028106800000000 ] - [ 0.0011532600000000, 0.0024629900000000, -0.0005887300000000 ] - [ -0.0042173900000000, 0.0022897300000000, -0.0025095800000000 ] - [ -0.0007477000000000, -0.0000035700000000, -0.0001787000000000 ] - [ -0.0005087000000000, 0.0017288100000000, -0.0006879400000000 ] - [ -0.0010076200000000, 0.0016752300000000, 0.0002181000000000 ] - [ -0.0032893600000000, -0.0027606200000000, 0.0022979800000000 ] - [ 0.0001049000000000, -0.0000198200000000, -0.0003065800000000 ] - [ 0.0002716100000000, -0.0006650400000000, 0.0001500600000000 ] - [ -0.0014165300000000, -0.0027931600000000, -0.0026424700000000 ] - [ 0.0032893600000000, -0.0027606200000000, -0.0022979800000000 ] - [ -0.0001049000000000, -0.0000198200000000, 0.0003065800000000 ] - [ 0.0007049800000000, -0.0016235300000000, 0.0000447500000000 ] - [ -0.0008843600000000, -0.0017106500000000, 0.0008491800000000 ] - [ 0.0029124100000000, 0.0027614200000000, 0.0023715800000000 ] - [ 0.0000079700000000, 0.0003371000000000, 0.0001002500000000 ] - [ -0.0010094300000000, -0.0069169400000000, -0.0038046400000000 ] - [ -0.0000082500000000, -0.0034103100000000, 0.0002411600000000 ] - [ 0.0077089300000000, 0.0019409300000000, -0.0011631200000000 ] - [ 0.0002328000000000, -0.0003837400000000, 0.0005487400000000 ] - [ 0.0014165300000000, -0.0027931600000000, 0.0026424700000000 ] - [ -0.0002716100000000, -0.0006650400000000, -0.0001500600000000 ] - [ -0.0029124100000000, 0.0027614200000000, -0.0023715800000000 ] - [ -0.0000079700000000, 0.0003371000000000, -0.0001002500000000 ] - [ 0.0008843600000000, -0.0017106500000000, -0.0008491800000000 ] - [ -0.0007049800000000, -0.0016235300000000, -0.0000447500000000 ] - [ -0.0077089300000000, 0.0019409300000000, 0.0011631200000000 ] - [ -0.0002328000000000, -0.0003837400000000, -0.0005487400000000 ] - [ 0.0000082500000000, -0.0034103100000000, -0.0002411600000000 ] - [ 0.0010094300000000, -0.0069169400000000, 0.0038046400000000 ]- atom: 1 displacement: [ -0.0037672900355800, 0.0000000000000000, 0.0092632351685477 ] forces: - [ 0.0155283200000000, 0.0002129000000000, -0.1478102100000000 ] - [ -0.0020889700000000, 0.0000702500000000, 0.0058087200000000 ] - [ 0.0065605600000000, -0.0001281700000000, -0.0061728600000000 ] - [ -0.0012469400000000, -0.0001014200000000, 0.0025361800000000 ] - [ -0.0098263500000000, -0.0107959500000000, 0.0196730700000000 ] - [ -0.0097200400000000, 0.0108370100000000, 0.0194603300000000 ] - [ -0.0041141800000000, 0.0092520800000000, 0.0075144500000000 ] - [ -0.0040917500000000, -0.0093083900000000, 0.0074745100000000 ] - [ -0.0018013400000000, 0.0000692400000000, -0.0001748900000000 ] - [ 0.0004696800000000, 0.0000679000000000, 0.0005121500000000 ] - [ -0.0026383000000000, -0.0001060700000000, -0.0017897500000000 ] - [ 0.0010750000000000, -0.0001034400000000, 0.0032722100000000 ] - [ -0.0000091300000000, 0.0000162200000000, -0.0003876000000000 ] - [ -0.0000080300000000, 0.0001909400000000, -0.0003843700000000 ] - [ 0.0002279900000000, -0.0014814500000000, -0.0008573000000000 ] - [ 0.0002299000000000, 0.0013420600000000, -0.0008519000000000 ] - [ 0.0018318600000000, 0.0010871900000000, -0.0001255100000000 ] - [ -0.0024115100000000, 0.0001553200000000, 0.0022696200000000 ] - [ -0.0023039100000000, -0.0111093900000000, -0.0090616500000000 ] - [ 0.0003686100000000, 0.0027275000000000, 0.0033051400000000 ] - [ -0.0019675100000000, 0.0108967100000000, -0.0087802200000000 ] - [ 0.0007248000000000, -0.0029968900000000, 0.0036073000000000 ] - [ -0.0027579300000000, 0.0000978900000000, 0.0019572000000000 ] - [ 0.0014797200000000, -0.0008337700000000, -0.0004129200000000 ] - [ -0.0047397200000000, 0.0004703700000000, 0.0012198600000000 ] - [ 0.0215347300000000, -0.0012445000000000, 0.0065404700000000 ] - [ -0.0093098600000000, 0.0008255800000000, -0.0090066700000000 ] - [ -0.0000966400000000, 0.0007364700000000, 0.0052982700000000 ] - [ -0.0089357400000000, -0.0010752600000000, -0.0087141000000000 ] - [ 0.0002344400000000, -0.0009877800000000, 0.0056014800000000 ] - [ 0.0211730200000000, 0.0015109500000000, 0.0062589400000000 ] - [ -0.0050537800000000, -0.0002181100000000, 0.0009421400000000 ] - [ -0.0024365300000000, -0.0018972500000000, 0.0043074600000000 ] - [ 0.0010793100000000, 0.0009579300000000, -0.0019639000000000 ] - [ -0.0004717300000000, 0.0002901000000000, -0.0006638200000000 ] - [ 0.0016333800000000, -0.0037324900000000, -0.0010173900000000 ] - [ -0.0025072200000000, 0.0020396400000000, 0.0041402900000000 ] - [ 0.0010066100000000, -0.0008050200000000, -0.0021164100000000 ] - [ 0.0007898300000000, -0.0005206600000000, -0.0016409600000000 ] - [ -0.0020569300000000, 0.0025970900000000, 0.0009637700000000 ] - [ -0.0097749400000000, -0.0052712900000000, 0.0099176500000000 ] - [ 0.0002566900000000, -0.0018829500000000, -0.0044490200000000 ] - [ 0.0019380600000000, 0.0001774500000000, 0.0002731200000000 ] - [ -0.0004595600000000, 0.0001606000000000, 0.0000787000000000 ] - [ 0.0035530400000000, 0.0014884700000000, 0.0030023900000000 ] - [ -0.0005907100000000, -0.0001220800000000, -0.0013651100000000 ] - [ 0.0015567300000000, 0.0035687900000000, -0.0011654600000000 ] - [ -0.0005420000000000, -0.0004320100000000, -0.0008267000000000 ] - [ -0.0090154100000000, 0.0044868600000000, 0.0098235800000000 ] - [ 0.0005809400000000, 0.0015945400000000, -0.0045202800000000 ] - [ -0.0017279100000000, -0.0023024300000000, 0.0009034000000000 ] - [ 0.0011189700000000, 0.0008165900000000, -0.0017150200000000 ] - [ 0.0028583200000000, -0.0016241400000000, 0.0027672200000000 ] - [ -0.0012991100000000, -0.0000074800000000, -0.0016104400000000 ] - [ -0.0011649500000000, -0.0000277800000000, -0.0001617500000000 ] - [ 0.0012315100000000, -0.0000447700000000, 0.0000240000000000 ] - [ 0.0021839400000000, 0.0000380000000000, 0.0006671400000000 ] - [ -0.0026371300000000, 0.0028807200000000, -0.0053053200000000 ] - [ 0.0011429400000000, -0.0011464300000000, -0.0023025300000000 ] - [ -0.0041264600000000, 0.0027494500000000, 0.0058610400000000 ] - [ 0.0021128600000000, 0.0001007500000000, 0.0004983000000000 ] - [ -0.0027021200000000, -0.0027215000000000, -0.0054493200000000 ] - [ -0.0047551000000000, 0.0031765100000000, -0.0025238200000000 ] - [ 0.0015265100000000, -0.0006556000000000, 0.0003771800000000 ] - [ 0.0020453800000000, 0.0006957900000000, 0.0024369400000000 ] - [ -0.0005775300000000, -0.0007095800000000, -0.0011981300000000 ] - [ 0.0059377500000000, 0.0055991400000000, 0.0436898000000000 ] - [ 0.0044774200000000, 0.0007594900000000, -0.0030116100000000 ] - [ 0.0033123800000000, 0.0049178500000000, 0.0059977800000000 ] - [ 0.0009032700000000, -0.0010307400000000, -0.0034128500000000 ] - [ -0.0042046800000000, -0.0028975800000000, 0.0057120100000000 ] - [ 0.0010586700000000, 0.0009956300000000, -0.0024596000000000 ] - [ 0.0023718800000000, -0.0009938900000000, 0.0023678600000000 ] - [ -0.0002435800000000, 0.0004089000000000, -0.0012626500000000 ] - [ 0.0018610800000000, 0.0009599600000000, 0.0003185200000000 ] - [ -0.0044217300000000, -0.0028810300000000, -0.0025869500000000 ] - [ 0.0025262100000000, -0.0049612600000000, 0.0057919900000000 ] - [ 0.0002075700000000, 0.0008935200000000, -0.0036548200000000 ] - [ 0.0038005500000000, -0.0006313400000000, -0.0032647400000000 ] - [ 0.0043265200000000, -0.0051304800000000, 0.0410063600000000 ]- atom: 3 displacement: [ 0.0099999310410868, 0.0000000000000000, 0.0000371372253818 ] forces: - [ -0.0113330900000000, 0.0000846300000000, 0.0024541100000000 ] - [ -0.0008872700000000, 0.0000704600000000, -0.0016915100000000 ] - [ -0.0761623700000000, 0.0009847200000000, -0.0168772800000000 ] - [ -0.0011561300000000, -0.0001086400000000, -0.0018893700000000 ] - [ -0.0017917300000000, 0.0006616900000000, -0.0011691200000000 ] - [ -0.0017969800000000, -0.0004469800000000, -0.0011730400000000 ] - [ -0.0058559100000000, 0.0002568600000000, -0.0128778000000000 ] - [ -0.0059422300000000, -0.0003639100000000, -0.0128746200000000 ] - [ 0.0047942700000000, 0.0000848500000000, -0.0009003400000000 ] - [ 0.0007036700000000, 0.0000697600000000, 0.0014656500000000 ] - [ 0.0020057100000000, -0.0001047800000000, 0.0002738900000000 ] - [ 0.0005693000000000, -0.0001058200000000, 0.0007302100000000 ] - [ 0.0022097300000000, 0.0009814700000000, 0.0025173500000000 ] - [ 0.0022153700000000, -0.0007586800000000, 0.0024824400000000 ] - [ 0.0013627800000000, 0.0002288400000000, 0.0005441500000000 ] - [ 0.0013708300000000, -0.0003655900000000, 0.0005346400000000 ] - [ 0.0006215100000000, 0.0053295700000000, 0.0071990200000000 ] - [ 0.0037068800000000, 0.0005880500000000, -0.0030970300000000 ] - [ 0.0014017000000000, -0.0041846100000000, 0.0006496400000000 ] - [ 0.0001034100000000, -0.0010452200000000, 0.0000509800000000 ] - [ 0.0017292200000000, 0.0039644200000000, 0.0009791600000000 ] - [ 0.0004594500000000, 0.0007917100000000, 0.0003261600000000 ] - [ 0.0033510800000000, -0.0003431100000000, -0.0033528100000000 ] - [ 0.0003517000000000, -0.0051896800000000, 0.0069119400000000 ] - [ 0.0027993200000000, 0.0020957200000000, -0.0021290100000000 ] - [ -0.0021356800000000, 0.0024879800000000, 0.0035054700000000 ] - [ 0.0230035200000000, -0.0066413700000000, 0.0048774200000000 ] - [ -0.0002469200000000, 0.0003740300000000, 0.0005344000000000 ] - [ 0.0232507500000000, 0.0062298700000000, 0.0052109700000000 ] - [ 0.0001111000000000, -0.0006145900000000, 0.0008460400000000 ] - [ -0.0025057400000000, -0.0022405000000000, 0.0032260400000000 ] - [ 0.0024428000000000, -0.0018486900000000, -0.0024360900000000 ] - [ 0.0003391300000000, -0.0022450300000000, -0.0009571500000000 ] - [ -0.0004267600000000, -0.0005366800000000, 0.0009722100000000 ] - [ 0.0009548500000000, -0.0018299700000000, -0.0016759800000000 ] - [ -0.0017236600000000, -0.0023479200000000, 0.0022695500000000 ] - [ 0.0002397400000000, 0.0024181700000000, -0.0010921900000000 ] - [ -0.0005005100000000, 0.0006792100000000, 0.0007976600000000 ] - [ -0.0002781000000000, 0.0008725000000000, 0.0025608900000000 ] - [ 0.0106687100000000, -0.0051815300000000, 0.0172900400000000 ] - [ 0.0007249500000000, -0.0004967700000000, 0.0003674600000000 ] - [ 0.0003191800000000, 0.0003193400000000, 0.0004727700000000 ] - [ -0.0023084300000000, -0.0004512900000000, 0.0000083200000000 ] - [ -0.0004666100000000, 0.0003163500000000, -0.0012703400000000 ] - [ -0.0014481600000000, 0.0005976000000000, -0.0005025400000000 ] - [ -0.0002526100000000, 0.0000587600000000, -0.0002866800000000 ] - [ -0.0017954400000000, 0.0021746700000000, 0.0020936200000000 ] - [ 0.0008886300000000, 0.0017204600000000, -0.0018652000000000 ] - [ 0.0010651200000000, 0.0001878800000000, 0.0002900300000000 ] - [ 0.0006501500000000, -0.0006193400000000, 0.0004014600000000 ] - [ 0.0108058900000000, 0.0055486200000000, 0.0172447300000000 ] - [ 0.0000669100000000, -0.0005600300000000, 0.0025021500000000 ] - [ -0.0021473100000000, -0.0007269800000000, -0.0007565300000000 ] - [ -0.0009590000000000, -0.0001796300000000, -0.0005275100000000 ] - [ -0.0011353700000000, -0.0001791900000000, -0.0015182900000000 ] - [ -0.0030121500000000, 0.0005683400000000, -0.0002262500000000 ] - [ -0.0054817800000000, -0.0017443900000000, 0.0026448400000000 ] - [ 0.0004111700000000, 0.0000587000000000, -0.0009251200000000 ] - [ -0.0008067000000000, 0.0000855600000000, 0.0004495000000000 ] - [ -0.0014784100000000, -0.0029364200000000, -0.0042494500000000 ] - [ -0.0055368000000000, 0.0019033200000000, 0.0024920600000000 ] - [ 0.0003390700000000, 0.0000827500000000, -0.0010849900000000 ] - [ -0.0002213300000000, 0.0005583900000000, -0.0007497700000000 ] - [ -0.0014109500000000, 0.0010265000000000, -0.0000252400000000 ] - [ -0.0070990400000000, -0.0022828600000000, -0.0025815400000000 ] - [ -0.0006580500000000, -0.0003381600000000, -0.0007022200000000 ] - [ 0.0044346700000000, 0.0002307500000000, -0.0002229400000000 ] - [ -0.0001630400000000, 0.0015328900000000, 0.0020373600000000 ] - [ 0.0232188100000000, -0.0150311800000000, -0.0056616200000000 ] - [ 0.0010866000000000, 0.0002602100000000, 0.0000143900000000 ] - [ -0.0015517800000000, 0.0028097600000000, -0.0044191400000000 ] - [ -0.0008836500000000, -0.0002319800000000, 0.0002979700000000 ] - [ -0.0067277600000000, 0.0019848100000000, -0.0026304300000000 ] - [ -0.0003246900000000, 0.0000320700000000, -0.0007865200000000 ] - [ -0.0010788000000000, -0.0007214600000000, -0.0001036000000000 ] - [ 0.0001083000000000, -0.0002511400000000, -0.0008178500000000 ] - [ 0.0215669100000000, 0.0138529900000000, -0.0054914000000000 ] - [ 0.0003848200000000, -0.0003870000000000, -0.0002466800000000 ] - [ -0.0008733700000000, -0.0014091900000000, 0.0017838400000000 ] - [ 0.0037266100000000, -0.0001149400000000, -0.0004653200000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0177700800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002962400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0700795900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007535400000000, 0.0000000000000000 ] - [ 0.0005508800000000, 0.0032503900000000, -0.0004219800000000 ] - [ -0.0005508800000000, 0.0032503900000000, 0.0004219800000000 ] - [ -0.0012693400000000, -0.0049424500000000, -0.0122109000000000 ] - [ 0.0012693400000000, -0.0049424500000000, 0.0122109000000000 ] - [ 0.0000000000000000, -0.0019340500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002693900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0020153700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007989800000000, 0.0000000000000000 ] - [ 0.0008689700000000, -0.0015594000000000, -0.0011377600000000 ] - [ -0.0008689700000000, -0.0015594000000000, 0.0011377600000000 ] - [ 0.0007935700000000, 0.0013167300000000, 0.0002340300000000 ] - [ -0.0007935700000000, 0.0013167300000000, -0.0002340300000000 ] - [ 0.0061066000000000, 0.0070018600000000, 0.0141737800000000 ] - [ 0.0033296000000000, -0.0025308400000000, -0.0031224900000000 ] - [ -0.0063084700000000, 0.0086252600000000, 0.0027548700000000 ] - [ -0.0000205100000000, 0.0023331800000000, -0.0013936900000000 ] - [ 0.0063084700000000, 0.0086252600000000, -0.0027548700000000 ] - [ 0.0000205100000000, 0.0023331800000000, 0.0013936900000000 ] - [ -0.0033296000000000, -0.0025308400000000, 0.0031224900000000 ] - [ -0.0061066000000000, 0.0070018600000000, -0.0141737800000000 ] - [ 0.0011786400000000, 0.0027619300000000, -0.0023735400000000 ] - [ 0.0022448700000000, 0.0015008800000000, 0.0046159300000000 ] - [ -0.0148512600000000, -0.0019812100000000, -0.0066784800000000 ] - [ 0.0000374100000000, -0.0021024500000000, 0.0004698800000000 ] - [ 0.0148512600000000, -0.0019812100000000, 0.0066784800000000 ] - [ -0.0000374100000000, -0.0021024500000000, -0.0004698800000000 ] - [ -0.0022448700000000, 0.0015008800000000, -0.0046159300000000 ] - [ -0.0011786400000000, 0.0027619300000000, 0.0023735400000000 ] - [ -0.0033994800000000, -0.0042685200000000, -0.0017654000000000 ] - [ -0.0003243500000000, -0.0001143200000000, 0.0006124600000000 ] - [ 0.0006772400000000, -0.0016033200000000, -0.0024728400000000 ] - [ -0.0035550600000000, -0.0018416200000000, 0.0027314900000000 ] - [ 0.0033994800000000, -0.0042685200000000, 0.0017654000000000 ] - [ 0.0003243500000000, -0.0001143200000000, -0.0006124600000000 ] - [ 0.0000043400000000, 0.0022957300000000, 0.0002615500000000 ] - [ -0.0014969100000000, 0.0067843400000000, 0.0015535200000000 ] - [ -0.0009922900000000, -0.0048911000000000, -0.0007823500000000 ] - [ -0.0005857300000000, -0.0017393200000000, -0.0003285500000000 ] - [ 0.0014665000000000, 0.0010138200000000, 0.0002672500000000 ] - [ 0.0029766400000000, -0.0000780000000000, 0.0016946000000000 ] - [ 0.0025839300000000, -0.0012563500000000, 0.0002320000000000 ] - [ 0.0004793400000000, -0.0010083000000000, 0.0004511500000000 ] - [ 0.0035550600000000, -0.0018416200000000, -0.0027314900000000 ] - [ -0.0006772400000000, -0.0016033200000000, 0.0024728400000000 ] - [ 0.0009922900000000, -0.0048911000000000, 0.0007823500000000 ] - [ 0.0005857300000000, -0.0017393200000000, 0.0003285500000000 ] - [ 0.0014969100000000, 0.0067843400000000, -0.0015535200000000 ] - [ -0.0000043400000000, 0.0022957300000000, -0.0002615500000000 ] - [ -0.0025839300000000, -0.0012563500000000, -0.0002320000000000 ] - [ -0.0004793400000000, -0.0010083000000000, -0.0004511500000000 ] - [ -0.0029766400000000, -0.0000780000000000, -0.0016946000000000 ] - [ -0.0014665000000000, 0.0010138200000000, -0.0002672500000000 ] - [ -0.0043706300000000, -0.0015846700000000, 0.0021952300000000 ] - [ 0.0000739000000000, 0.0012313600000000, -0.0009683400000000 ] - [ -0.0002644300000000, 0.0002721000000000, 0.0011172600000000 ] - [ -0.0015079000000000, -0.0014464800000000, -0.0032397900000000 ] - [ 0.0043706300000000, -0.0015846700000000, -0.0021952300000000 ] - [ -0.0000739000000000, 0.0012313600000000, 0.0009683400000000 ] - [ 0.0005384000000000, -0.0016540700000000, 0.0008617500000000 ] - [ 0.0002862500000000, -0.0015853700000000, 0.0001144800000000 ] - [ 0.0018053200000000, 0.0037150400000000, 0.0023326500000000 ] - [ 0.0001924200000000, 0.0009462300000000, -0.0001873000000000 ] - [ 0.0017454200000000, -0.0027291300000000, 0.0039792500000000 ] - [ 0.0008789600000000, -0.0013365000000000, -0.0014985700000000 ] - [ -0.0173648700000000, 0.0220591300000000, 0.0067228800000000 ] - [ 0.0006563200000000, 0.0012234100000000, -0.0004983200000000 ] - [ 0.0015079000000000, -0.0014464800000000, 0.0032397900000000 ] - [ 0.0002644300000000, 0.0002721000000000, -0.0011172600000000 ] - [ -0.0018053200000000, 0.0037150400000000, -0.0023326500000000 ] - [ -0.0001924200000000, 0.0009462300000000, 0.0001873000000000 ] - [ -0.0002862500000000, -0.0015853700000000, -0.0001144800000000 ] - [ -0.0005384000000000, -0.0016540700000000, -0.0008617500000000 ] - [ 0.0173648700000000, 0.0220591300000000, -0.0067228800000000 ] - [ -0.0006563200000000, 0.0012234100000000, 0.0004983200000000 ] - [ -0.0008789600000000, -0.0013365000000000, 0.0014985700000000 ] - [ -0.0017454200000000, -0.0027291300000000, -0.0039792500000000 ]- atom: 3 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0177632800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001511900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0714099800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005460000000000, 0.0000000000000000 ] - [ -0.0005616100000000, -0.0030364200000000, 0.0004415700000000 ] - [ 0.0005616100000000, -0.0030364200000000, -0.0004415700000000 ] - [ 0.0012947100000000, 0.0048890800000000, 0.0121846700000000 ] - [ -0.0012947100000000, 0.0048890800000000, -0.0121846700000000 ] - [ 0.0000000000000000, 0.0020475200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004007000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0022079000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010074600000000, 0.0000000000000000 ] - [ -0.0008794100000000, 0.0017577400000000, 0.0011360700000000 ] - [ 0.0008794100000000, 0.0017577400000000, -0.0011360700000000 ] - [ -0.0007903500000000, -0.0014585500000000, -0.0002218000000000 ] - [ 0.0007903500000000, -0.0014585500000000, 0.0002218000000000 ] - [ -0.0057602100000000, -0.0069593400000000, -0.0137328500000000 ] - [ -0.0029600700000000, 0.0027424800000000, 0.0033759100000000 ] - [ 0.0058691500000000, -0.0088147100000000, -0.0030176700000000 ] - [ -0.0003312200000000, -0.0025935700000000, 0.0011037200000000 ] - [ -0.0058691500000000, -0.0088147100000000, 0.0030176700000000 ] - [ 0.0003312200000000, -0.0025935700000000, -0.0011037200000000 ] - [ 0.0029600700000000, 0.0027424800000000, -0.0033759100000000 ] - [ 0.0057602100000000, -0.0069593400000000, 0.0137328500000000 ] - [ -0.0008308100000000, -0.0024897400000000, 0.0026643700000000 ] - [ -0.0019311900000000, -0.0012244300000000, -0.0043302000000000 ] - [ 0.0144538700000000, 0.0017395400000000, 0.0063473200000000 ] - [ -0.0003914700000000, 0.0018600800000000, -0.0007735700000000 ] - [ -0.0144538700000000, 0.0017395400000000, -0.0063473200000000 ] - [ 0.0003914700000000, 0.0018600800000000, 0.0007735700000000 ] - [ 0.0019311900000000, -0.0012244300000000, 0.0043302000000000 ] - [ 0.0008308100000000, -0.0024897400000000, -0.0026643700000000 ] - [ 0.0034192600000000, 0.0044210000000000, 0.0018477500000000 ] - [ 0.0003828000000000, 0.0002688400000000, -0.0004477800000000 ] - [ -0.0006215000000000, 0.0014958800000000, 0.0026383400000000 ] - [ 0.0035768900000000, 0.0016965300000000, -0.0025320700000000 ] - [ -0.0034192600000000, 0.0044210000000000, -0.0018477500000000 ] - [ -0.0003828000000000, 0.0002688400000000, 0.0004477800000000 ] - [ -0.0003414700000000, -0.0019836200000000, -0.0001936500000000 ] - [ 0.0012165500000000, -0.0064653300000000, -0.0012642600000000 ] - [ 0.0006788200000000, 0.0045776800000000, 0.0008397700000000 ] - [ 0.0002630800000000, 0.0014484100000000, 0.0004021400000000 ] - [ -0.0007468800000000, -0.0008704600000000, -0.0000308000000000 ] - [ -0.0022895600000000, 0.0002482700000000, -0.0014465200000000 ] - [ -0.0018477100000000, 0.0011213500000000, 0.0000148200000000 ] - [ 0.0002304200000000, 0.0008817700000000, -0.0002100900000000 ] - [ -0.0035768900000000, 0.0016965300000000, 0.0025320700000000 ] - [ 0.0006215000000000, 0.0014958800000000, -0.0026383400000000 ] - [ -0.0006788200000000, 0.0045776800000000, -0.0008397700000000 ] - [ -0.0002630800000000, 0.0014484100000000, -0.0004021400000000 ] - [ -0.0012165500000000, -0.0064653300000000, 0.0012642600000000 ] - [ 0.0003414700000000, -0.0019836200000000, 0.0001936500000000 ] - [ 0.0018477100000000, 0.0011213500000000, -0.0000148200000000 ] - [ -0.0002304200000000, 0.0008817700000000, 0.0002100900000000 ] - [ 0.0022895600000000, 0.0002482700000000, 0.0014465200000000 ] - [ 0.0007468800000000, -0.0008704600000000, 0.0000308000000000 ] - [ 0.0044149200000000, 0.0017263700000000, -0.0020311000000000 ] - [ -0.0000113400000000, -0.0010943000000000, 0.0011270600000000 ] - [ 0.0003277900000000, -0.0004267000000000, -0.0009657800000000 ] - [ 0.0015776500000000, 0.0012829300000000, 0.0033807000000000 ] - [ -0.0044149200000000, 0.0017263700000000, 0.0020311000000000 ] - [ 0.0000113400000000, -0.0010943000000000, -0.0011270600000000 ] - [ -0.0008693900000000, 0.0019457100000000, -0.0008005600000000 ] - [ -0.0006082800000000, 0.0018699300000000, -0.0000410300000000 ] - [ -0.0021155400000000, -0.0040012400000000, -0.0022624400000000 ] - [ -0.0005152400000000, -0.0012427600000000, 0.0002606000000000 ] - [ -0.0010524700000000, 0.0028548400000000, -0.0037702200000000 ] - [ -0.0001736700000000, 0.0014570500000000, 0.0017398800000000 ] - [ 0.0192424100000000, -0.0228961000000000, -0.0068686900000000 ] - [ 0.0000501100000000, -0.0013653900000000, 0.0007473500000000 ] - [ -0.0015776500000000, 0.0012829300000000, -0.0033807000000000 ] - [ -0.0003277900000000, -0.0004267000000000, 0.0009657800000000 ] - [ 0.0021155400000000, -0.0040012400000000, 0.0022624400000000 ] - [ 0.0005152400000000, -0.0012427600000000, -0.0002606000000000 ] - [ 0.0006082800000000, 0.0018699300000000, 0.0000410300000000 ] - [ 0.0008693900000000, 0.0019457100000000, 0.0008005600000000 ] - [ -0.0192424100000000, -0.0228961000000000, 0.0068686900000000 ] - [ -0.0000501100000000, -0.0013653900000000, -0.0007473500000000 ] - [ 0.0001736700000000, 0.0014570500000000, -0.0017398800000000 ] - [ 0.0010524700000000, 0.0028548400000000, 0.0037702200000000 ]- atom: 3 displacement: [ -0.0037672900355800, 0.0000000000000000, 0.0092632351685477 ] forces: - [ 0.0063760100000000, 0.0000974900000000, -0.0062291100000000 ] - [ -0.0013234100000000, 0.0000656500000000, 0.0025247200000000 ] - [ 0.0137629200000000, -0.0001930100000000, -0.1985277200000000 ] - [ -0.0013149700000000, -0.0001062400000000, 0.0052633300000000 ] - [ -0.0004210100000000, -0.0005050300000000, 0.0005760000000000 ] - [ -0.0004225500000000, 0.0007139000000000, 0.0005795900000000 ] - [ -0.0095925000000000, -0.0129183200000000, 0.0197517200000000 ] - [ -0.0094942200000000, 0.0126118300000000, 0.0195385900000000 ] - [ -0.0013034600000000, 0.0000656400000000, -0.0012271000000000 ] - [ 0.0014412400000000, 0.0000695600000000, 0.0034405400000000 ] - [ -0.0004870500000000, -0.0001026500000000, -0.0009560400000000 ] - [ 0.0004684200000000, -0.0001036900000000, 0.0011055500000000 ] - [ 0.0014683600000000, -0.0012783200000000, -0.0004714000000000 ] - [ 0.0014775900000000, 0.0014866500000000, -0.0004669100000000 ] - [ 0.0006772300000000, 0.0007820400000000, -0.0001206000000000 ] - [ 0.0006823200000000, -0.0009197400000000, -0.0001216100000000 ] - [ 0.0097702000000000, 0.0204663200000000, 0.0105090200000000 ] - [ -0.0046306700000000, -0.0023869500000000, 0.0029883900000000 ] - [ 0.0013458700000000, 0.0013298900000000, -0.0091151400000000 ] - [ -0.0005970700000000, -0.0014280100000000, 0.0048368300000000 ] - [ 0.0016773400000000, -0.0015773700000000, -0.0087833900000000 ] - [ -0.0002393000000000, 0.0011800800000000, 0.0051270500000000 ] - [ -0.0050126000000000, 0.0026662400000000, 0.0026941600000000 ] - [ 0.0093576200000000, -0.0202319900000000, 0.0101569900000000 ] - [ -0.0021682100000000, -0.0009802000000000, 0.0018471000000000 ] - [ 0.0045087000000000, 0.0008491700000000, -0.0010342300000000 ] - [ -0.0128241400000000, 0.0001103800000000, -0.0088658500000000 ] - [ 0.0012176200000000, -0.0004896100000000, 0.0037456100000000 ] - [ -0.0124338800000000, -0.0003694000000000, -0.0085698100000000 ] - [ 0.0015473000000000, 0.0002437100000000, 0.0040403400000000 ] - [ 0.0041728400000000, -0.0005945900000000, -0.0013379400000000 ] - [ -0.0025115700000000, 0.0012372800000000, 0.0015661700000000 ] - [ -0.0032149000000000, -0.0059529000000000, 0.0055098600000000 ] - [ 0.0013441800000000, 0.0014112600000000, -0.0025499400000000 ] - [ 0.0009652800000000, -0.0047111600000000, -0.0052911900000000 ] - [ 0.0026897400000000, 0.0035154300000000, 0.0010494600000000 ] - [ -0.0032884900000000, 0.0061056300000000, 0.0053366900000000 ] - [ 0.0012793600000000, -0.0012710600000000, -0.0027135900000000 ] - [ 0.0028687700000000, -0.0011676500000000, -0.0034700200000000 ] - [ 0.0127507100000000, -0.0104262900000000, 0.0695730300000000 ] - [ -0.0002508200000000, 0.0007108900000000, 0.0022612000000000 ] - [ 0.0001031600000000, 0.0002632300000000, -0.0015488600000000 ] - [ 0.0020608600000000, 0.0000624800000000, 0.0005410500000000 ] - [ -0.0050345000000000, 0.0029251400000000, -0.0025218800000000 ] - [ 0.0003502400000000, -0.0000830000000000, 0.0022058000000000 ] - [ -0.0006065700000000, 0.0000590700000000, -0.0018122300000000 ] - [ 0.0026281500000000, -0.0036889900000000, 0.0009067100000000 ] - [ 0.0009092900000000, 0.0045750500000000, -0.0054538400000000 ] - [ 0.0000821200000000, -0.0010164900000000, 0.0021876200000000 ] - [ 0.0004310900000000, -0.0005598300000000, -0.0016153800000000 ] - [ 0.0144248900000000, 0.0114830200000000, 0.0730075200000000 ] - [ 0.0031772900000000, 0.0014567200000000, -0.0035234700000000 ] - [ -0.0003544700000000, -0.0000475500000000, 0.0019545900000000 ] - [ -0.0013184100000000, -0.0001874500000000, -0.0020581700000000 ] - [ -0.0057221600000000, -0.0027819400000000, -0.0027643100000000 ] - [ 0.0013415000000000, 0.0000687600000000, 0.0002897600000000 ] - [ 0.0034620900000000, 0.0009810200000000, -0.0007388200000000 ] - [ -0.0008532700000000, -0.0006443900000000, -0.0010463000000000 ] - [ 0.0004584400000000, -0.0006094200000000, -0.0014203300000000 ] - [ 0.0004153700000000, 0.0014101800000000, 0.0044948500000000 ] - [ 0.0034108400000000, -0.0008365200000000, -0.0009102000000000 ] - [ -0.0009284500000000, 0.0007935700000000, -0.0012004900000000 ] - [ -0.0011120700000000, 0.0002227600000000, -0.0003030600000000 ] - [ 0.0005046200000000, -0.0003305200000000, 0.0002082000000000 ] - [ 0.0017917600000000, 0.0017364800000000, 0.0035690700000000 ] - [ -0.0008462600000000, -0.0007605600000000, -0.0017912600000000 ] - [ -0.0022839600000000, 0.0028940500000000, 0.0006971700000000 ] - [ 0.0016842200000000, -0.0011952100000000, -0.0013511900000000 ] - [ -0.0141776000000000, 0.0118890200000000, 0.0101082200000000 ] - [ 0.0006927800000000, 0.0006776200000000, -0.0034274700000000 ] - [ 0.0003453300000000, -0.0015641700000000, 0.0043502400000000 ] - [ 0.0003834200000000, 0.0004641700000000, -0.0015825600000000 ] - [ 0.0021127300000000, -0.0020308900000000, 0.0035021800000000 ] - [ -0.0005076000000000, 0.0004562500000000, -0.0018604700000000 ] - [ 0.0008373100000000, 0.0006302100000000, 0.0001432000000000 ] - [ -0.0007797900000000, 0.0000796800000000, -0.0003705100000000 ] - [ -0.0154076500000000, -0.0125732300000000, 0.0097804600000000 ] - [ 0.0000006700000000, -0.0008018100000000, -0.0036672600000000 ] - [ 0.0009837700000000, 0.0013303600000000, -0.0015896000000000 ] - [ -0.0029779600000000, -0.0027517000000000, 0.0004406800000000 ]- atom: 17 displacement: [ 0.0099999310410868, 0.0000000000000000, 0.0000371372253818 ] forces: - [ -0.0013885500000000, 0.0006353000000000, 0.0012275500000000 ] - [ 0.0031668000000000, -0.0014352800000000, -0.0014848400000000 ] - [ 0.0005115800000000, 0.0058946200000000, 0.0105590500000000 ] - [ 0.0035413400000000, 0.0030225200000000, -0.0037471700000000 ] - [ 0.0015761800000000, -0.0059684000000000, 0.0022439300000000 ] - [ 0.0002834800000000, 0.0002514000000000, -0.0003027200000000 ] - [ 0.0047275100000000, 0.0086991000000000, -0.0004441600000000 ] - [ 0.0003090700000000, 0.0005151000000000, 0.0007255500000000 ] - [ 0.0045427700000000, 0.0010100400000000, -0.0034424300000000 ] - [ 0.0039725800000000, -0.0010291100000000, 0.0247298900000000 ] - [ 0.0026160300000000, 0.0008973300000000, -0.0014654000000000 ] - [ -0.0023236800000000, 0.0020007000000000, 0.0037279700000000 ] - [ 0.0232364600000000, -0.0146270100000000, -0.0042161400000000 ] - [ -0.0000759800000000, 0.0003206100000000, 0.0014798600000000 ] - [ 0.0154084600000000, 0.0155240700000000, -0.0036324400000000 ] - [ -0.0003548300000000, 0.0000967800000000, -0.0000639300000000 ] - [ -0.4201549000000000, -0.0305142800000000, -0.0075041200000000 ] - [ -0.0008618700000000, 0.0023388500000000, -0.0062917600000000 ] - [ 0.0024655800000000, -0.0057233300000000, 0.0098617200000000 ] - [ 0.0099627800000000, -0.0011235500000000, 0.0004270600000000 ] - [ -0.0032070800000000, 0.0057733900000000, -0.0111776200000000 ] - [ -0.0030717000000000, -0.0197339500000000, -0.0290018100000000 ] - [ 0.0215135600000000, 0.0011208800000000, -0.0013348000000000 ] - [ 0.0022561600000000, -0.0004693700000000, 0.0039413500000000 ] - [ 0.0050722600000000, 0.0007425000000000, 0.0000963200000000 ] - [ 0.0010857800000000, -0.0001851000000000, 0.0023761600000000 ] - [ -0.0067697700000000, -0.0068165700000000, -0.0041879700000000 ] - [ -0.0073245900000000, -0.0021618900000000, -0.0020711800000000 ] - [ 0.0044722800000000, -0.0001534200000000, 0.0014923100000000 ] - [ 0.0044554300000000, -0.0069101700000000, 0.0039582600000000 ] - [ -0.0064609200000000, 0.0027706100000000, -0.0030411600000000 ] - [ -0.0016558000000000, -0.0003024100000000, -0.0017601400000000 ] - [ 0.0273411400000000, -0.0013950100000000, 0.0008573600000000 ] - [ -0.0023455800000000, 0.0001868200000000, 0.0089568200000000 ] - [ 0.0998699100000000, -0.0365121200000000, -0.0836528900000000 ] - [ 0.0008362600000000, 0.0004088200000000, 0.0022924800000000 ] - [ 0.0003978200000000, 0.0001093000000000, -0.0028193700000000 ] - [ -0.0063741500000000, 0.0017097500000000, 0.0023995700000000 ] - [ -0.0062855200000000, -0.0016862300000000, 0.0006360900000000 ] - [ -0.0009953000000000, 0.0004093900000000, -0.0023339000000000 ] - [ -0.0000001500000000, 0.0015226100000000, -0.0021595500000000 ] - [ -0.0028814200000000, -0.0009356800000000, -0.0004064500000000 ] - [ -0.0115126200000000, -0.0007275300000000, 0.0008838500000000 ] - [ -0.0003627900000000, -0.0003647000000000, -0.0020152500000000 ] - [ -0.0030539900000000, 0.0006109900000000, -0.0021069300000000 ] - [ -0.0083556300000000, -0.0047262900000000, -0.0050448800000000 ] - [ -0.0100202200000000, 0.0027711800000000, -0.0044759200000000 ] - [ -0.0017510000000000, 0.0003682400000000, -0.0014025000000000 ] - [ 0.0013268300000000, -0.0012194900000000, 0.0004741300000000 ] - [ -0.0024678500000000, 0.0097921200000000, 0.0043326500000000 ] - [ 0.0550344200000000, 0.0667464000000000, 0.0226565600000000 ] - [ 0.0002287400000000, -0.0004355500000000, 0.0016252100000000 ] - [ 0.0010446300000000, -0.0030781100000000, 0.0062747400000000 ] - [ 0.0132501300000000, 0.0002206500000000, 0.0051021600000000 ] - [ 0.1980041900000000, -0.0014157900000000, 0.0673302600000000 ] - [ 0.0005947000000000, -0.0008147100000000, 0.0019247000000000 ] - [ -0.0020629000000000, -0.0000968800000000, 0.0004140100000000 ] - [ -0.0000463400000000, 0.0017103000000000, -0.0020253500000000 ] - [ -0.0019973100000000, 0.0018038200000000, 0.0006924200000000 ] - [ -0.0004976000000000, -0.0001986400000000, -0.0008681100000000 ] - [ 0.0003354200000000, 0.0018208800000000, 0.0019898400000000 ] - [ 0.0029773400000000, 0.0002033100000000, -0.0001248400000000 ] - [ 0.0027479100000000, -0.0052184100000000, -0.0003108400000000 ] - [ -0.0003052600000000, 0.0002307800000000, 0.0011928500000000 ] - [ -0.0008593400000000, 0.0062060400000000, 0.0079893700000000 ] - [ 0.0052421100000000, 0.0034123700000000, -0.0028833500000000 ] - [ 0.0036390300000000, -0.0011896300000000, 0.0005839800000000 ] - [ 0.0006314300000000, 0.0002288900000000, 0.0013208300000000 ] - [ 0.0044755200000000, -0.0017103900000000, -0.0008976800000000 ] - [ 0.0022363100000000, -0.0014364000000000, 0.0027935100000000 ] - [ 0.0018560900000000, 0.0007044700000000, 0.0005664700000000 ] - [ 0.0011323900000000, 0.0009775800000000, 0.0003119300000000 ] - [ -0.0016710900000000, 0.0003447300000000, -0.0005283900000000 ] - [ -0.0083506800000000, 0.0077192400000000, -0.0060146900000000 ] - [ -0.0022222000000000, -0.0011955700000000, 0.0002786600000000 ] - [ 0.0006093900000000, 0.0004729600000000, -0.0011486900000000 ] - [ -0.0026913700000000, -0.0015787000000000, -0.0014653500000000 ] - [ -0.0038906700000000, 0.0004568200000000, -0.0011344400000000 ] - [ -0.0035414400000000, 0.0003067700000000, -0.0006746500000000 ] - [ -0.0007957200000000, 0.0000206500000000, -0.0010636000000000 ]- atom: 17 displacement: [ -0.0099999310410868, 0.0000000000000000, -0.0000371372253818 ] forces: - [ 0.0014072700000000, -0.0004970100000000, -0.0012093500000000 ] - [ -0.0031636100000000, 0.0015697300000000, 0.0015049200000000 ] - [ -0.0004342000000000, -0.0060717700000000, -0.0105582000000000 ] - [ -0.0035192200000000, -0.0032389000000000, 0.0037689600000000 ] - [ -0.0015431800000000, 0.0061839800000000, -0.0022176800000000 ] - [ -0.0002803000000000, -0.0000532000000000, 0.0003307300000000 ] - [ -0.0046640300000000, -0.0088950900000000, 0.0004178200000000 ] - [ -0.0003005300000000, -0.0006506100000000, -0.0007302200000000 ] - [ -0.0045494600000000, -0.0008692200000000, 0.0034231600000000 ] - [ -0.0039379300000000, 0.0011710300000000, -0.0246439000000000 ] - [ -0.0026183600000000, -0.0010909600000000, 0.0014433600000000 ] - [ 0.0023228900000000, -0.0022060400000000, -0.0037450100000000 ] - [ -0.0230870700000000, 0.0147247700000000, 0.0042806300000000 ] - [ 0.0000680200000000, -0.0001152700000000, -0.0014786100000000 ] - [ -0.0153333200000000, -0.0155702200000000, 0.0036334600000000 ] - [ 0.0003571500000000, -0.0002355200000000, 0.0000325800000000 ] - [ 0.4093048400000000, 0.0306014700000000, -0.0035327400000000 ] - [ 0.0011828600000000, -0.0020555500000000, 0.0065837000000000 ] - [ -0.0027755500000000, 0.0055895600000000, -0.0103183200000000 ] - [ -0.0103267100000000, 0.0008920000000000, -0.0006853000000000 ] - [ 0.0033854200000000, -0.0060643100000000, 0.0115177500000000 ] - [ 0.0033901800000000, 0.0194728200000000, 0.0293563800000000 ] - [ -0.0220150800000000, -0.0009000200000000, 0.0011541200000000 ] - [ -0.0025936300000000, 0.0007021400000000, -0.0042396500000000 ] - [ -0.0047221600000000, -0.0004857100000000, 0.0002112000000000 ] - [ -0.0007306700000000, 0.0004389300000000, -0.0020823000000000 ] - [ 0.0063596200000000, 0.0065084800000000, 0.0038756000000000 ] - [ 0.0069781400000000, 0.0019248000000000, 0.0017493800000000 ] - [ -0.0041095100000000, -0.0001102100000000, -0.0012019400000000 ] - [ -0.0041083000000000, 0.0066411700000000, -0.0036470800000000 ] - [ 0.0060853900000000, -0.0025097700000000, 0.0027379200000000 ] - [ 0.0012993000000000, 0.0005566700000000, 0.0014510700000000 ] - [ -0.0272200700000000, 0.0007125700000000, 0.0004211200000000 ] - [ 0.0023957900000000, -0.0000369200000000, -0.0087422500000000 ] - [ -0.1019246900000000, 0.0382727400000000, 0.0880982200000000 ] - [ -0.0007245900000000, -0.0005674400000000, -0.0021845300000000 ] - [ -0.0005015300000000, 0.0000412700000000, 0.0026886100000000 ] - [ 0.0063277500000000, -0.0015884700000000, -0.0026089700000000 ] - [ 0.0059725600000000, 0.0020262300000000, -0.0006034000000000 ] - [ 0.0006577300000000, -0.0001124800000000, 0.0023882800000000 ] - [ -0.0003559500000000, -0.0018547300000000, 0.0022331000000000 ] - [ 0.0025543700000000, 0.0006373100000000, 0.0004670700000000 ] - [ 0.0122523800000000, 0.0008664500000000, -0.0006599700000000 ] - [ 0.0010633300000000, 0.0005008500000000, 0.0022661900000000 ] - [ 0.0037767900000000, -0.0007652100000000, 0.0023914800000000 ] - [ 0.0090832200000000, 0.0046125600000000, 0.0052822400000000 ] - [ 0.0101097300000000, -0.0029935800000000, 0.0044134900000000 ] - [ 0.0016766000000000, -0.0005115900000000, 0.0012352600000000 ] - [ -0.0009920800000000, 0.0009740100000000, -0.0005867600000000 ] - [ 0.0027798500000000, -0.0100505200000000, -0.0044005200000000 ] - [ -0.0541245400000000, -0.0672587200000000, -0.0229500400000000 ] - [ 0.0000966100000000, 0.0007217200000000, -0.0016992800000000 ] - [ -0.0016737900000000, 0.0029247800000000, -0.0064891300000000 ] - [ -0.0139226600000000, -0.0003537100000000, -0.0053459400000000 ] - [ -0.1864591300000000, 0.0014683600000000, -0.0617201700000000 ] - [ -0.0012764700000000, 0.0009455900000000, -0.0021507500000000 ] - [ 0.0021299200000000, 0.0002454800000000, -0.0002536700000000 ] - [ 0.0001215300000000, -0.0015652200000000, 0.0021807100000000 ] - [ 0.0020741500000000, -0.0019501700000000, -0.0005428900000000 ] - [ 0.0005672300000000, 0.0000560000000000, 0.0010302600000000 ] - [ -0.0004029400000000, -0.0016644500000000, -0.0021344400000000 ] - [ -0.0030442600000000, -0.0000665300000000, -0.0000250600000000 ] - [ -0.0030516300000000, 0.0055005300000000, 0.0003836500000000 ] - [ -0.0000134700000000, 0.0000583400000000, -0.0011144300000000 ] - [ 0.0005384300000000, -0.0064340200000000, -0.0078816200000000 ] - [ -0.0055544800000000, -0.0037012700000000, 0.0029592300000000 ] - [ -0.0029435400000000, 0.0013097300000000, -0.0003458900000000 ] - [ 0.0000742300000000, -0.0000922300000000, -0.0010784300000000 ] - [ -0.0037502500000000, 0.0015628100000000, 0.0011226600000000 ] - [ -0.0015560100000000, 0.0013037600000000, -0.0025453600000000 ] - [ -0.0019131800000000, -0.0008407200000000, -0.0007309500000000 ] - [ -0.0012068100000000, -0.0011254200000000, -0.0004638700000000 ] - [ 0.0019942100000000, -0.0006301800000000, 0.0004747400000000 ] - [ 0.0087000500000000, -0.0080296200000000, 0.0059436500000000 ] - [ 0.0025483400000000, 0.0014781200000000, -0.0003485100000000 ] - [ -0.0002837600000000, -0.0001801600000000, 0.0010864700000000 ] - [ 0.0019595500000000, 0.0014371900000000, 0.0012241700000000 ] - [ 0.0031947600000000, -0.0005869100000000, 0.0008855700000000 ] - [ 0.0028322600000000, -0.0001688000000000, 0.0004264700000000 ] - [ 0.0000862100000000, 0.0001145300000000, 0.0008217300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009743300000000, 0.0076897300000000, 0.0006409200000000 ] - [ -0.0003858500000000, 0.0037957000000000, -0.0001101300000000 ] - [ 0.0051428900000000, 0.0068736700000000, 0.0240213100000000 ] - [ 0.0004766600000000, -0.0027247900000000, -0.0025404900000000 ] - [ -0.0040971900000000, 0.0088269800000000, -0.0000777500000000 ] - [ -0.0009152900000000, 0.0025633500000000, -0.0017707500000000 ] - [ 0.0150098700000000, 0.0177607900000000, -0.0057873400000000 ] - [ -0.0006269400000000, 0.0004318500000000, 0.0028253800000000 ] - [ 0.0007155200000000, -0.0043965600000000, 0.0006707800000000 ] - [ 0.0000002500000000, -0.0032848900000000, -0.0014928800000000 ] - [ 0.0019791000000000, 0.0025219500000000, -0.0004055200000000 ] - [ 0.0023667900000000, 0.0012476000000000, 0.0017530200000000 ] - [ -0.0064203000000000, -0.0017341600000000, -0.0023438100000000 ] - [ 0.0004936500000000, -0.0018740600000000, -0.0001845100000000 ] - [ 0.0056387700000000, -0.0016232900000000, 0.0032991800000000 ] - [ 0.0009759200000000, 0.0000198300000000, 0.0013179500000000 ] - [ -0.0268305100000000, -0.4242371800000000, -0.0200292600000000 ] - [ 0.0023711200000000, -0.0062751000000000, -0.0002827300000000 ] - [ -0.0058219500000000, -0.0018480000000000, -0.0019279600000000 ] - [ -0.0011798800000000, -0.0000944600000000, 0.0003242600000000 ] - [ 0.0198965800000000, 0.0158640900000000, -0.0304387400000000 ] - [ -0.0058518200000000, 0.0157993300000000, 0.0227627000000000 ] - [ -0.0011704000000000, -0.0072351000000000, 0.0001806700000000 ] - [ 0.0004126300000000, -0.0066368600000000, -0.0001397400000000 ] - [ 0.0007932400000000, 0.0034676900000000, -0.0005597000000000 ] - [ -0.0001408400000000, 0.0028079800000000, 0.0013520100000000 ] - [ -0.0068434800000000, 0.0045208700000000, 0.0022480100000000 ] - [ -0.0021979000000000, 0.0031843600000000, -0.0073965200000000 ] - [ 0.0069473800000000, 0.0004074300000000, 0.0031716100000000 ] - [ 0.0002004400000000, 0.0004142700000000, 0.0002743200000000 ] - [ -0.0028165500000000, 0.0134132400000000, -0.0016067800000000 ] - [ 0.0002514600000000, 0.0038715400000000, -0.0000167200000000 ] - [ -0.0003256800000000, 0.1051941600000000, -0.0931492800000000 ] - [ 0.0017928300000000, 0.0002870700000000, -0.0044984200000000 ] - [ -0.0386211300000000, 0.0481221100000000, 0.0470819500000000 ] - [ -0.0042163900000000, 0.0040437200000000, 0.0099196300000000 ] - [ 0.0016218200000000, 0.0027560900000000, 0.0029984400000000 ] - [ 0.0016064500000000, 0.0014942700000000, 0.0002187000000000 ] - [ -0.0050835100000000, 0.0047762200000000, 0.0028197400000000 ] - [ -0.0012039500000000, 0.0022498300000000, -0.0039836600000000 ] - [ 0.0019498500000000, -0.0027128300000000, 0.0012640100000000 ] - [ 0.0004160400000000, -0.0006063900000000, 0.0001268300000000 ] - [ 0.0004569100000000, 0.0022731300000000, -0.0005109700000000 ] - [ -0.0000971500000000, 0.0021041900000000, 0.0001772700000000 ] - [ 0.0002803800000000, 0.0003539600000000, 0.0003761000000000 ] - [ 0.0011569500000000, 0.0012143800000000, 0.0010971900000000 ] - [ 0.0019199800000000, 0.0050418900000000, -0.0001753900000000 ] - [ 0.0006505200000000, 0.0011645200000000, -0.0004299700000000 ] - [ 0.0006263100000000, -0.0074995200000000, 0.0051420400000000 ] - [ 0.0025437600000000, -0.0048608400000000, -0.0017253400000000 ] - [ 0.0624498800000000, 0.1994760500000000, 0.0556720600000000 ] - [ 0.0010148000000000, 0.0032534500000000, 0.0005433600000000 ] - [ -0.0123404300000000, -0.0020650200000000, 0.0009060300000000 ] - [ -0.0049195900000000, -0.0014357600000000, -0.0050539600000000 ] - [ -0.0020638300000000, 0.0347435700000000, -0.0010459900000000 ] - [ -0.0022172300000000, 0.0024209300000000, -0.0005202700000000 ] - [ -0.0016063800000000, -0.0015386400000000, 0.0012051200000000 ] - [ 0.0001172100000000, -0.0006532900000000, 0.0001366500000000 ] - [ -0.0000130300000000, -0.0009775200000000, 0.0000533900000000 ] - [ -0.0005537300000000, -0.0017723500000000, -0.0020313900000000 ] - [ 0.0014080100000000, -0.0017158300000000, -0.0016836600000000 ] - [ 0.0015337400000000, -0.0049597400000000, 0.0010965900000000 ] - [ -0.0021491400000000, -0.0061187300000000, -0.0011126200000000 ] - [ -0.0001520100000000, -0.0020331900000000, 0.0005934000000000 ] - [ 0.0043616500000000, 0.0012737100000000, -0.0008926000000000 ] - [ 0.0008192000000000, 0.0017660000000000, 0.0028576500000000 ] - [ 0.0009843800000000, -0.0075811200000000, 0.0002893600000000 ] - [ 0.0002001400000000, -0.0020870000000000, 0.0001046800000000 ] - [ 0.0040748400000000, -0.0060999500000000, -0.0050970800000000 ] - [ -0.0012237100000000, -0.0030900600000000, 0.0056350400000000 ] - [ 0.0008545900000000, -0.0036981400000000, 0.0011058600000000 ] - [ -0.0000591400000000, -0.0018066800000000, 0.0014643300000000 ] - [ -0.0011971600000000, 0.0012733700000000, -0.0012129600000000 ] - [ -0.0009080200000000, 0.0012403800000000, -0.0007895200000000 ] - [ -0.0010925700000000, -0.0019708400000000, -0.0007895300000000 ] - [ -0.0007594500000000, -0.0014692000000000, -0.0008607200000000 ] - [ -0.0081248900000000, -0.0076449700000000, -0.0045999500000000 ] - [ -0.0007185400000000, -0.0004545200000000, -0.0000739700000000 ] - [ -0.0004824400000000, -0.0029307000000000, 0.0002695600000000 ] - [ -0.0001101800000000, -0.0022579800000000, -0.0006485300000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009617700000000, -0.0075468900000000, -0.0006446700000000 ] - [ 0.0003671200000000, -0.0036637300000000, 0.0001343700000000 ] - [ -0.0051979500000000, -0.0070907600000000, -0.0241191800000000 ] - [ -0.0004729100000000, 0.0025476600000000, 0.0025273200000000 ] - [ 0.0040514400000000, -0.0086126800000000, 0.0000975700000000 ] - [ 0.0009089000000000, -0.0023627800000000, 0.0017862800000000 ] - [ -0.0150911500000000, -0.0179552400000000, 0.0057275500000000 ] - [ 0.0006289300000000, -0.0005586300000000, -0.0028421400000000 ] - [ -0.0007157400000000, 0.0045386100000000, -0.0006547100000000 ] - [ -0.0000361800000000, 0.0034401600000000, 0.0014664200000000 ] - [ -0.0019677900000000, -0.0027310100000000, 0.0003827700000000 ] - [ -0.0023497500000000, -0.0014787100000000, -0.0017231100000000 ] - [ 0.0064327900000000, 0.0019862200000000, 0.0023651400000000 ] - [ -0.0004962200000000, 0.0020888700000000, 0.0002054300000000 ] - [ -0.0055872400000000, 0.0014355300000000, -0.0033176700000000 ] - [ -0.0009702000000000, -0.0001623000000000, -0.0013355400000000 ] - [ 0.0342285800000000, 0.4339930500000000, 0.0306154200000000 ] - [ -0.0020286700000000, 0.0065475500000000, 0.0005617700000000 ] - [ 0.0054796400000000, 0.0015498200000000, 0.0016306500000000 ] - [ 0.0008412500000000, -0.0001671400000000, -0.0006247200000000 ] - [ -0.0195394300000000, -0.0161179700000000, 0.0305235100000000 ] - [ 0.0061507400000000, -0.0161828900000000, -0.0223722800000000 ] - [ 0.0008552100000000, 0.0075021900000000, -0.0004792900000000 ] - [ -0.0007566700000000, 0.0068854700000000, -0.0001444400000000 ] - [ -0.0004422700000000, -0.0032129500000000, 0.0008483100000000 ] - [ 0.0004902100000000, -0.0025586600000000, -0.0010486100000000 ] - [ 0.0065006400000000, -0.0047686500000000, -0.0025783000000000 ] - [ 0.0018368900000000, -0.0034272600000000, 0.0071781300000000 ] - [ -0.0065828600000000, -0.0006531000000000, -0.0028767300000000 ] - [ 0.0001563400000000, -0.0006464100000000, 0.0000292500000000 ] - [ 0.0024553700000000, -0.0131299000000000, 0.0012638600000000 ] - [ -0.0006044000000000, -0.0036322300000000, -0.0002729500000000 ] - [ 0.0004224800000000, -0.1025749300000000, 0.0884817500000000 ] - [ -0.0017371100000000, -0.0001277300000000, 0.0047151700000000 ] - [ 0.0381682100000000, -0.0487417600000000, -0.0464549700000000 ] - [ 0.0043041900000000, -0.0041943300000000, -0.0097763200000000 ] - [ -0.0017070300000000, -0.0025966800000000, -0.0031662400000000 ] - [ -0.0016955100000000, -0.0013398800000000, -0.0003715600000000 ] - [ 0.0047540400000000, -0.0044955500000000, -0.0027491100000000 ] - [ 0.0008687100000000, -0.0019548900000000, 0.0040235800000000 ] - [ -0.0022686800000000, 0.0024275800000000, -0.0011816300000000 ] - [ -0.0007447400000000, 0.0003134800000000, -0.0000580100000000 ] - [ 0.0002586800000000, -0.0021469700000000, 0.0007499800000000 ] - [ 0.0008001800000000, -0.0019778700000000, 0.0000660800000000 ] - [ 0.0004235000000000, -0.0004749700000000, -0.0001306600000000 ] - [ -0.0004475400000000, -0.0013179400000000, -0.0008557400000000 ] - [ -0.0019987500000000, -0.0051729600000000, 0.0000087000000000 ] - [ -0.0007254100000000, -0.0013081400000000, 0.0002684700000000 ] - [ -0.0002866500000000, 0.0072479500000000, -0.0052143800000000 ] - [ -0.0022064100000000, 0.0046001800000000, 0.0016376300000000 ] - [ -0.0671989700000000, -0.2105238500000000, -0.0608228800000000 ] - [ -0.0006835900000000, -0.0029639900000000, -0.0006122000000000 ] - [ 0.0116293600000000, 0.0019479500000000, -0.0011405600000000 ] - [ 0.0042352800000000, 0.0013474200000000, 0.0048275500000000 ] - [ 0.0000914600000000, -0.0346150500000000, 0.0002632200000000 ] - [ 0.0015179100000000, -0.0022964900000000, 0.0002804400000000 ] - [ 0.0016697300000000, 0.0016795900000000, -0.0010381700000000 ] - [ -0.0000476700000000, 0.0007976900000000, 0.0000158200000000 ] - [ 0.0000795200000000, 0.0008207400000000, 0.0001000800000000 ] - [ 0.0006217100000000, 0.0016202700000000, 0.0021792400000000 ] - [ -0.0014816900000000, 0.0018639500000000, 0.0015311500000000 ] - [ -0.0016010700000000, 0.0051142000000000, -0.0012801100000000 ] - [ 0.0017688500000000, 0.0063681000000000, 0.0011566600000000 ] - [ -0.0001819800000000, 0.0023423000000000, -0.0005241900000000 ] - [ -0.0047135200000000, -0.0015943200000000, 0.0009601000000000 ] - [ -0.0011639900000000, -0.0021005200000000, -0.0028068800000000 ] - [ -0.0002531500000000, 0.0076979800000000, -0.0000279800000000 ] - [ 0.0005121800000000, 0.0022189200000000, 0.0001364000000000 ] - [ -0.0033518400000000, 0.0059575200000000, 0.0053518300000000 ] - [ 0.0019547200000000, 0.0029602400000000, -0.0054056700000000 ] - [ -0.0009362000000000, 0.0035387000000000, -0.0012368000000000 ] - [ -0.0000109700000000, 0.0016617700000000, -0.0016371600000000 ] - [ 0.0015234300000000, -0.0015781100000000, 0.0011451300000000 ] - [ 0.0012545200000000, -0.0015685200000000, 0.0007274900000000 ] - [ 0.0014154300000000, 0.0022727500000000, 0.0007274300000000 ] - [ 0.0010937500000000, 0.0017779000000000, 0.0007896500000000 ] - [ 0.0073710900000000, 0.0074677300000000, 0.0043274100000000 ] - [ 0.0000111200000000, 0.0003174700000000, -0.0001759300000000 ] - [ -0.0002164300000000, 0.0030600500000000, -0.0005150900000000 ] - [ -0.0005975300000000, 0.0023877700000000, 0.0004018600000000 ]- atom: 17 displacement: [ -0.0037672900355800, 0.0000000000000000, 0.0092632351685477 ] forces: - [ 0.0021538500000000, -0.0023830000000000, -0.0000499400000000 ] - [ -0.0038623600000000, 0.0030453600000000, 0.0016050800000000 ] - [ 0.0062838600000000, 0.0105755800000000, 0.0089995300000000 ] - [ -0.0043321400000000, -0.0042993600000000, 0.0030337400000000 ] - [ 0.0002095800000000, 0.0050549600000000, -0.0094840400000000 ] - [ 0.0000474000000000, -0.0011119100000000, 0.0051828200000000 ] - [ 0.0052230200000000, 0.0010008800000000, -0.0059560600000000 ] - [ -0.0012670500000000, 0.0000531800000000, 0.0027115800000000 ] - [ -0.0039731500000000, 0.0010004000000000, 0.0014626800000000 ] - [ 0.0101852600000000, -0.0014911100000000, 0.0018449800000000 ] - [ -0.0030963000000000, -0.0028111100000000, 0.0013886300000000 ] - [ 0.0040087800000000, 0.0032568600000000, -0.0013438800000000 ] - [ -0.0040376600000000, -0.0004046400000000, -0.0051791700000000 ] - [ 0.0006537600000000, 0.0006012300000000, 0.0036119000000000 ] - [ -0.0033567800000000, -0.0002789300000000, -0.0064945900000000 ] - [ 0.0011110700000000, 0.0003972100000000, 0.0058752300000000 ] - [ 0.1612993800000000, -0.0177702200000000, -0.4169171300000000 ] - [ -0.0054560500000000, -0.0010956100000000, 0.0152763700000000 ] - [ 0.0082032400000000, 0.0003533700000000, -0.0020658500000000 ] - [ -0.0034981400000000, 0.0006972200000000, 0.0034586200000000 ] - [ -0.0258202700000000, -0.0231212300000000, 0.0445282600000000 ] - [ -0.0094310000000000, 0.0356640300000000, 0.0514761700000000 ] - [ -0.0094858300000000, -0.0005526900000000, -0.0083364200000000 ] - [ 0.0026798200000000, 0.0003461300000000, 0.0062800900000000 ] - [ -0.0017129700000000, -0.0007612100000000, -0.0022288300000000 ] - [ 0.0018915400000000, 0.0013561000000000, 0.0027253200000000 ] - [ -0.0014616000000000, 0.0045933600000000, 0.0026547300000000 ] - [ 0.0007531400000000, -0.0061420600000000, -0.0007262600000000 ] - [ 0.0020927200000000, -0.0002329100000000, 0.0007794700000000 ] - [ -0.0001943200000000, -0.0003730500000000, -0.0001536900000000 ] - [ -0.0004791500000000, 0.0004569000000000, -0.0053968700000000 ] - [ -0.0011258600000000, 0.0001651900000000, 0.0038408100000000 ] - [ -0.0098670000000000, -0.0817533500000000, 0.1285468200000000 ] - [ 0.0059042700000000, 0.0013169800000000, -0.0147868600000000 ] - [ -0.1225256300000000, 0.0581529100000000, 0.1548692400000000 ] - [ 0.0063073100000000, -0.0028496100000000, -0.0142772600000000 ] - [ -0.0035544100000000, -0.0006030600000000, -0.0040108000000000 ] - [ 0.0052768600000000, -0.0003618400000000, -0.0004089400000000 ] - [ 0.0017853900000000, 0.0033416600000000, 0.0034500300000000 ] - [ -0.0012156700000000, 0.0001313700000000, -0.0033890600000000 ] - [ -0.0030954800000000, 0.0013286900000000, 0.0016540500000000 ] - [ 0.0010234100000000, -0.0005066900000000, -0.0017070900000000 ] - [ 0.0019163400000000, -0.0002530100000000, 0.0031454500000000 ] - [ -0.0027723600000000, 0.0003359700000000, -0.0028763800000000 ] - [ 0.0004966400000000, -0.0005095200000000, -0.0002082100000000 ] - [ 0.0013581300000000, 0.0003108600000000, 0.0002603300000000 ] - [ -0.0018685200000000, -0.0017306500000000, 0.0077044700000000 ] - [ 0.0007056300000000, 0.0007935700000000, -0.0031268000000000 ] - [ 0.0001007700000000, 0.0080656400000000, -0.0090487000000000 ] - [ 0.0061936700000000, -0.0175297400000000, -0.0037753800000000 ] - [ -0.0002045400000000, 0.0314203500000000, 0.0470173100000000 ] - [ 0.0014848800000000, 0.0006313600000000, -0.0040073000000000 ] - [ 0.0145713700000000, 0.0033969700000000, -0.0013386900000000 ] - [ -0.0124708300000000, -0.0058397300000000, -0.0130510000000000 ] - [ -0.0155040800000000, 0.0003190100000000, 0.0346893700000000 ] - [ 0.0010347000000000, 0.0003458400000000, -0.0047513700000000 ] - [ 0.0002685100000000, -0.0001490200000000, 0.0010124500000000 ] - [ -0.0004491600000000, 0.0002253800000000, -0.0005954800000000 ] - [ 0.0003154900000000, 0.0002065700000000, 0.0008750900000000 ] - [ -0.0003966600000000, -0.0005346600000000, -0.0012043600000000 ] - [ 0.0008729800000000, -0.0011720600000000, -0.0024546900000000 ] - [ -0.0008391100000000, 0.0012877100000000, 0.0027562900000000 ] - [ -0.0007105800000000, -0.0004068500000000, 0.0046733400000000 ] - [ 0.0007666800000000, 0.0000689400000000, -0.0032464600000000 ] - [ 0.0037523700000000, -0.0029029800000000, 0.0002499500000000 ] - [ -0.0030385200000000, 0.0024653800000000, -0.0035701900000000 ] - [ -0.0002592600000000, -0.0008930100000000, 0.0029134800000000 ] - [ 0.0013412100000000, 0.0001366600000000, -0.0029729000000000 ] - [ 0.0003168200000000, -0.0007348100000000, -0.0011033200000000 ] - [ 0.0005696700000000, 0.0009571000000000, 0.0026183700000000 ] - [ -0.0002820900000000, -0.0012870200000000, 0.0015492000000000 ] - [ 0.0006414900000000, 0.0009718000000000, -0.0018708600000000 ] - [ -0.0000222800000000, 0.0000178900000000, -0.0010301600000000 ] - [ 0.0006104700000000, -0.0004215000000000, 0.0004010900000000 ] - [ 0.0016250200000000, 0.0013543200000000, 0.0018297900000000 ] - [ -0.0018073500000000, -0.0017145300000000, -0.0020176300000000 ] - [ -0.0027276000000000, -0.0011926100000000, -0.0010589100000000 ] - [ 0.0006044200000000, 0.0002640000000000, -0.0008714800000000 ] - [ 0.0015686100000000, -0.0006346500000000, 0.0021911800000000 ] - [ -0.0020077700000000, 0.0003450600000000, -0.0020502900000000 ]- atom: 17 displacement: [ 0.0037672900355800, 0.0000000000000000, -0.0092632351685477 ] forces: - [ -0.0021607600000000, 0.0025049700000000, 0.0000767300000000 ] - [ 0.0038515000000000, -0.0029120600000000, -0.0015917300000000 ] - [ -0.0063554700000000, -0.0108103600000000, -0.0090251500000000 ] - [ 0.0043236900000000, 0.0040839700000000, -0.0030499200000000 ] - [ -0.0001905900000000, -0.0048736900000000, 0.0094830000000000 ] - [ -0.0000529000000000, 0.0013243500000000, -0.0051598700000000 ] - [ -0.0051942800000000, -0.0011247600000000, 0.0059093600000000 ] - [ 0.0012670400000000, -0.0001957900000000, -0.0027286900000000 ] - [ 0.0039971500000000, -0.0008544400000000, -0.0014445300000000 ] - [ -0.0101222600000000, 0.0016266000000000, -0.0018458000000000 ] - [ 0.0031167500000000, 0.0026047300000000, -0.0014003700000000 ] - [ -0.0039862200000000, -0.0034617000000000, 0.0013077900000000 ] - [ 0.0040040300000000, 0.0006279200000000, 0.0052556000000000 ] - [ -0.0006504500000000, -0.0003830700000000, -0.0035773900000000 ] - [ 0.0033233700000000, 0.0001212300000000, 0.0065192000000000 ] - [ -0.0010940800000000, -0.0005283400000000, -0.0058680600000000 ] - [ -0.1507471800000000, 0.0061763900000000, 0.4135882100000000 ] - [ 0.0057733800000000, 0.0013744000000000, -0.0150093600000000 ] - [ -0.0084889700000000, -0.0006373500000000, 0.0018196900000000 ] - [ 0.0031802700000000, -0.0009732100000000, -0.0037576300000000 ] - [ 0.0260956700000000, 0.0231818200000000, -0.0444490400000000 ] - [ 0.0094504800000000, -0.0356954100000000, -0.0509363500000000 ] - [ 0.0091948600000000, 0.0008520500000000, 0.0080174300000000 ] - [ -0.0029846500000000, -0.0000593500000000, -0.0065669200000000 ] - [ 0.0020268600000000, 0.0010383200000000, 0.0025252600000000 ] - [ -0.0015741800000000, -0.0010754400000000, -0.0024287600000000 ] - [ 0.0011214100000000, -0.0049353300000000, -0.0029522600000000 ] - [ -0.0010604400000000, 0.0058089000000000, 0.0003974500000000 ] - [ -0.0017596800000000, -0.0000528500000000, -0.0004809700000000 ] - [ 0.0005020400000000, 0.0001020600000000, 0.0004366500000000 ] - [ 0.0001464400000000, -0.0001858600000000, 0.0051087900000000 ] - [ 0.0008028200000000, 0.0001112700000000, -0.0041338900000000 ] - [ 0.0094976300000000, 0.0873961700000000, -0.1339808900000000 ] - [ -0.0058094500000000, -0.0011987200000000, 0.0150054600000000 ] - [ 0.1144873100000000, -0.0533835000000000, -0.1457412500000000 ] - [ -0.0062164800000000, 0.0027025000000000, 0.0144661800000000 ] - [ 0.0034566100000000, 0.0007239000000000, 0.0038364200000000 ] - [ -0.0053822400000000, 0.0004894800000000, 0.0002558500000000 ] - [ -0.0021115000000000, -0.0030508100000000, -0.0033628400000000 ] - [ 0.0008962500000000, 0.0001564900000000, 0.0034500100000000 ] - [ 0.0027599000000000, -0.0016127000000000, -0.0016007500000000 ] - [ -0.0013432500000000, 0.0002152300000000, 0.0017774300000000 ] - [ -0.0012387400000000, 0.0003869000000000, -0.0029196300000000 ] - [ 0.0034406300000000, -0.0001987200000000, 0.0031096400000000 ] - [ 0.0001705500000000, 0.0003715300000000, 0.0004311600000000 ] - [ -0.0006607600000000, -0.0004409400000000, -0.0000019300000000 ] - [ 0.0017429600000000, 0.0016085800000000, -0.0078606000000000 ] - [ -0.0008060300000000, -0.0009264600000000, 0.0029751400000000 ] - [ 0.0002479700000000, -0.0083076400000000, 0.0089165200000000 ] - [ -0.0058501300000000, 0.0172611600000000, 0.0037212800000000 ] - [ 0.0006368600000000, -0.0303313800000000, -0.0463187200000000 ] - [ -0.0011583200000000, -0.0003374300000000, 0.0039435400000000 ] - [ -0.0152715100000000, -0.0035739400000000, 0.0010925300000000 ] - [ 0.0117588200000000, 0.0056641800000000, 0.0127718800000000 ] - [ 0.0134827000000000, -0.0000685000000000, -0.0354711600000000 ] - [ -0.0017172800000000, -0.0002061300000000, 0.0045130500000000 ] - [ -0.0001754100000000, 0.0002815300000000, -0.0008564200000000 ] - [ 0.0005447600000000, -0.0000972000000000, 0.0007574600000000 ] - [ -0.0002136400000000, -0.0003358300000000, -0.0007177500000000 ] - [ 0.0004920600000000, 0.0004073100000000, 0.0013570500000000 ] - [ -0.0009740600000000, 0.0013104100000000, 0.0023044700000000 ] - [ 0.0007329100000000, -0.0011566700000000, -0.0028922500000000 ] - [ 0.0003970400000000, 0.0007141600000000, -0.0045983000000000 ] - [ -0.0010861500000000, 0.0002189400000000, 0.0033117200000000 ] - [ -0.0041163000000000, 0.0026668800000000, -0.0001971200000000 ] - [ 0.0026875600000000, -0.0027286400000000, 0.0036121200000000 ] - [ 0.0009466200000000, 0.0010302800000000, -0.0026740300000000 ] - [ -0.0006493300000000, 0.0000102700000000, 0.0032118000000000 ] - [ 0.0003786900000000, 0.0006047000000000, 0.0013376900000000 ] - [ 0.0001173300000000, -0.0010850200000000, -0.0023594000000000 ] - [ 0.0001951200000000, 0.0011752700000000, -0.0017238000000000 ] - [ -0.0007367000000000, -0.0010902100000000, 0.0017145000000000 ] - [ 0.0003344500000000, -0.0003071300000000, 0.0009564200000000 ] - [ -0.0002702300000000, 0.0001123600000000, -0.0004448900000000 ] - [ -0.0013073800000000, -0.0010634500000000, -0.0019025600000000 ] - [ 0.0021200400000000, 0.0019986300000000, 0.0019491000000000 ] - [ 0.0020240000000000, 0.0010404600000000, 0.0007918000000000 ] - [ -0.0012782600000000, -0.0004033100000000, 0.0006376200000000 ] - [ -0.0022531900000000, 0.0007774400000000, -0.0024283500000000 ] - [ 0.0013218800000000, -0.0002004300000000, 0.0018063400000000 ]- atom: 33 displacement: [ 0.0099999310410868, 0.0000000000000000, 0.0000371372253818 ] forces: - [ 0.0023589900000000, 0.0003816500000000, -0.0016803400000000 ] - [ -0.0006910500000000, 0.0003586000000000, 0.0008459600000000 ] - [ 0.0002932700000000, -0.0035151800000000, -0.0033904200000000 ] - [ -0.0004650000000000, -0.0004534200000000, 0.0012112900000000 ] - [ -0.0017634700000000, 0.0036482000000000, 0.0021571000000000 ] - [ 0.0009038800000000, -0.0005379500000000, 0.0013652100000000 ] - [ -0.0020405100000000, -0.0018694900000000, 0.0008901300000000 ] - [ 0.0006545500000000, -0.0003050700000000, -0.0002930900000000 ] - [ -0.0039530200000000, 0.0034103300000000, 0.0007291200000000 ] - [ 0.0000022400000000, -0.0000126000000000, -0.0028811700000000 ] - [ -0.0055175700000000, -0.0045084100000000, 0.0014659500000000 ] - [ 0.0003781000000000, -0.0000621100000000, -0.0008182800000000 ] - [ -0.0015214800000000, 0.0016532400000000, -0.0001935500000000 ] - [ -0.0008487600000000, 0.0003972600000000, 0.0001165100000000 ] - [ -0.0028299500000000, -0.0015093700000000, -0.0056634700000000 ] - [ -0.0012110300000000, 0.0001711200000000, 0.0006865800000000 ] - [ 0.0273915800000000, -0.0002368300000000, 0.0009250000000000 ] - [ -0.0021809400000000, 0.0018723600000000, 0.0054741900000000 ] - [ -0.0102140600000000, 0.0018287200000000, -0.0061561100000000 ] - [ -0.0018905500000000, 0.0005591600000000, -0.0000590100000000 ] - [ 0.1020544800000000, 0.0390617800000000, -0.0882050900000000 ] - [ 0.0009345600000000, 0.0041125000000000, 0.0071948600000000 ] - [ -0.0065280900000000, -0.0015162500000000, 0.0029865900000000 ] - [ 0.0002772300000000, -0.0015409700000000, -0.0037721800000000 ] - [ -0.0019197800000000, -0.0015175000000000, -0.0004499800000000 ] - [ 0.0000824900000000, 0.0002066700000000, -0.0004104700000000 ] - [ 0.0017171400000000, 0.0007718200000000, 0.0003524800000000 ] - [ 0.0009947100000000, -0.0001472200000000, 0.0010535200000000 ] - [ -0.0018648800000000, -0.0000798400000000, -0.0003759600000000 ] - [ -0.0003580200000000, 0.0004653900000000, -0.0005373400000000 ] - [ 0.0028383800000000, -0.0014454900000000, 0.0002188900000000 ] - [ 0.0002028100000000, -0.0013200900000000, 0.0009792500000000 ] - [ -0.1577626100000000, -0.0575480400000000, 0.1117038500000000 ] - [ 0.0011624800000000, 0.0004723100000000, -0.0036359400000000 ] - [ 0.0014708400000000, 0.0007101600000000, -0.0161216900000000 ] - [ 0.0014232200000000, -0.0020588900000000, -0.0093535000000000 ] - [ 0.0032872500000000, 0.0007430400000000, 0.0070259500000000 ] - [ 0.0015176100000000, -0.0003505800000000, -0.0011240800000000 ] - [ 0.0011705300000000, 0.0006068800000000, -0.0006362700000000 ] - [ -0.0004535600000000, 0.0005786700000000, 0.0012396900000000 ] - [ 0.0034877800000000, -0.0039348900000000, 0.0021256700000000 ] - [ 0.0001549300000000, -0.0001452400000000, -0.0002108800000000 ] - [ 0.0047060800000000, -0.0005175100000000, 0.0010240200000000 ] - [ 0.0013513000000000, 0.0004831900000000, 0.0011370400000000 ] - [ 0.0051120900000000, -0.0004319900000000, 0.0008934000000000 ] - [ 0.0014192800000000, 0.0002303100000000, 0.0008307500000000 ] - [ 0.0095209800000000, 0.0015718300000000, -0.0020069600000000 ] - [ -0.0003872800000000, -0.0002670100000000, 0.0004920600000000 ] - [ -0.0043900500000000, 0.0028039500000000, -0.0032022700000000 ] - [ 0.0003720200000000, -0.0012391800000000, -0.0016998200000000 ] - [ -0.0021549700000000, 0.0142347500000000, -0.0045796500000000 ] - [ -0.0000762800000000, -0.0007645300000000, -0.0013008200000000 ] - [ 0.0304674600000000, 0.0098922900000000, -0.0091638200000000 ] - [ -0.0021182100000000, -0.0003468600000000, -0.0013752300000000 ] - [ 0.0023470400000000, -0.0075720500000000, 0.0148579200000000 ] - [ 0.0007158100000000, -0.0005697700000000, -0.0018229500000000 ] - [ 0.0009422600000000, 0.0005305800000000, -0.0000810300000000 ] - [ 0.0000149100000000, -0.0000387200000000, 0.0003555300000000 ] - [ 0.0004039000000000, 0.0000765100000000, 0.0003081800000000 ] - [ 0.0004060600000000, -0.0000110600000000, 0.0005103900000000 ] - [ -0.0002641000000000, 0.0002188300000000, -0.0003240200000000 ] - [ -0.0007814900000000, 0.0005989000000000, -0.0003192100000000 ] - [ -0.0012524300000000, 0.0017847000000000, 0.0013785600000000 ] - [ 0.0003154800000000, 0.0013766100000000, -0.0020959600000000 ] - [ -0.0002928200000000, -0.0020108100000000, -0.0001454800000000 ] - [ -0.0008194700000000, -0.0005742900000000, -0.0000063800000000 ] - [ -0.0012448400000000, 0.0000579600000000, 0.0000275100000000 ] - [ 0.0001835200000000, 0.0004806300000000, -0.0006691200000000 ] - [ -0.0010358700000000, 0.0004981200000000, 0.0004790800000000 ] - [ 0.0001679000000000, 0.0002579200000000, -0.0010703100000000 ] - [ -0.0009461000000000, 0.0000826200000000, 0.0002592800000000 ] - [ 0.0000264700000000, 0.0003135300000000, -0.0008612900000000 ] - [ 0.0011464200000000, -0.0004375900000000, 0.0002367500000000 ] - [ 0.0012551100000000, -0.0011723600000000, 0.0007162600000000 ] - [ 0.0026851400000000, 0.0022449200000000, 0.0016702500000000 ] - [ 0.0003423500000000, 0.0000417700000000, 0.0002376800000000 ] - [ 0.0008993100000000, 0.0004047900000000, 0.0005972700000000 ] - [ 0.0000466500000000, -0.0000581400000000, -0.0000624300000000 ] - [ 0.0012015000000000, -0.0000330700000000, -0.0001539900000000 ] - [ -0.0010299100000000, 0.0004658100000000, 0.0001498300000000 ]- atom: 33 displacement: [ -0.0099999310410868, 0.0000000000000000, -0.0000371372253818 ] forces: - [ -0.0023764100000000, -0.0002548900000000, 0.0016959700000000 ] - [ 0.0006813700000000, -0.0002243500000000, -0.0008316900000000 ] - [ -0.0003014400000000, 0.0033172500000000, 0.0033436600000000 ] - [ 0.0004660700000000, 0.0002503700000000, -0.0012217000000000 ] - [ 0.0017571600000000, -0.0034639100000000, -0.0021602400000000 ] - [ -0.0009146900000000, 0.0007412400000000, -0.0013553200000000 ] - [ 0.0020138100000000, 0.0017045400000000, -0.0008964700000000 ] - [ -0.0006494200000000, 0.0001693900000000, 0.0002768000000000 ] - [ 0.0039322900000000, -0.0032353600000000, -0.0007078500000000 ] - [ -0.0000012900000000, 0.0001476700000000, 0.0029244000000000 ] - [ 0.0054947900000000, 0.0042620000000000, -0.0014687500000000 ] - [ -0.0003695200000000, -0.0001387700000000, 0.0008097400000000 ] - [ 0.0015410900000000, -0.0014570900000000, 0.0001944100000000 ] - [ 0.0008409900000000, -0.0001885200000000, -0.0000933000000000 ] - [ 0.0028582400000000, 0.0013849400000000, 0.0055963300000000 ] - [ 0.0012148300000000, -0.0003071600000000, -0.0006844500000000 ] - [ -0.0271639700000000, 0.0011861700000000, -0.0014163400000000 ] - [ 0.0025348200000000, -0.0016237300000000, -0.0051641300000000 ] - [ 0.0099023100000000, -0.0020886500000000, 0.0058910900000000 ] - [ 0.0015479200000000, -0.0008142500000000, -0.0002374800000000 ] - [ -0.0997437300000000, -0.0374056700000000, 0.0842456200000000 ] - [ -0.0005915500000000, -0.0043341600000000, -0.0068594200000000 ] - [ 0.0061783600000000, 0.0017880700000000, -0.0033199100000000 ] - [ -0.0006283000000000, 0.0018108600000000, 0.0034888900000000 ] - [ 0.0022644400000000, 0.0017497200000000, 0.0007360300000000 ] - [ 0.0002617200000000, 0.0000405500000000, 0.0007111700000000 ] - [ -0.0020528000000000, -0.0010266100000000, -0.0006494500000000 ] - [ -0.0013383400000000, -0.0001093200000000, -0.0013387700000000 ] - [ 0.0021984800000000, -0.0001716000000000, 0.0006694800000000 ] - [ 0.0007070900000000, -0.0007254000000000, 0.0008352700000000 ] - [ -0.0031801100000000, 0.0016970700000000, -0.0005220700000000 ] - [ -0.0005424300000000, 0.0015569100000000, -0.0012664800000000 ] - [ 0.1555090200000000, 0.0548834800000000, -0.1063315400000000 ] - [ -0.0010970400000000, -0.0003207600000000, 0.0037808100000000 ] - [ -0.0013887800000000, -0.0008837700000000, 0.0163365700000000 ] - [ -0.0013856300000000, 0.0018927300000000, 0.0094505100000000 ] - [ -0.0033758200000000, -0.0006001100000000, -0.0072651000000000 ] - [ -0.0015811100000000, 0.0005007000000000, 0.0009783900000000 ] - [ -0.0014847400000000, -0.0003194800000000, 0.0007100100000000 ] - [ 0.0001281400000000, -0.0002856200000000, -0.0011718400000000 ] - [ -0.0038557400000000, 0.0036978100000000, -0.0020765600000000 ] - [ -0.0004815900000000, -0.0001520700000000, 0.0002794500000000 ] - [ -0.0040050900000000, 0.0006338100000000, -0.0007620900000000 ] - [ -0.0006443300000000, -0.0003567300000000, -0.0009025100000000 ] - [ -0.0043859000000000, 0.0002974800000000, -0.0006605000000000 ] - [ -0.0007184900000000, -0.0003673200000000, -0.0005895400000000 ] - [ -0.0097326800000000, -0.0017654000000000, 0.0018951600000000 ] - [ 0.0003241000000000, 0.0001165900000000, -0.0006517500000000 ] - [ 0.0046790900000000, -0.0030785400000000, 0.0031456400000000 ] - [ -0.0000398800000000, 0.0009332200000000, 0.0016353400000000 ] - [ 0.0025910000000000, -0.0138869100000000, 0.0044876800000000 ] - [ 0.0004017000000000, 0.0010581600000000, 0.0012273800000000 ] - [ -0.0305182000000000, -0.0098193300000000, 0.0087321900000000 ] - [ 0.0014070600000000, 0.0002102200000000, 0.0011201600000000 ] - [ -0.0030903100000000, 0.0076748200000000, -0.0150248700000000 ] - [ -0.0014283600000000, 0.0006955900000000, 0.0015644800000000 ] - [ -0.0008746500000000, -0.0003753400000000, 0.0002361300000000 ] - [ 0.0000498300000000, 0.0001913700000000, -0.0002030000000000 ] - [ -0.0003432400000000, -0.0002202300000000, -0.0001471800000000 ] - [ -0.0003393200000000, -0.0001363600000000, -0.0003559700000000 ] - [ 0.0001963400000000, -0.0000649800000000, 0.0001701500000000 ] - [ 0.0007172500000000, -0.0004453100000000, 0.0001634900000000 ] - [ 0.0009146500000000, -0.0014898000000000, -0.0013079800000000 ] - [ -0.0006455400000000, -0.0010631500000000, 0.0021418700000000 ] - [ -0.0000416700000000, 0.0017033000000000, 0.0002225100000000 ] - [ 0.0004919200000000, 0.0002759400000000, 0.0000653300000000 ] - [ 0.0019579000000000, 0.0000846100000000, 0.0002184900000000 ] - [ 0.0005208900000000, -0.0003481900000000, 0.0009109400000000 ] - [ 0.0017400700000000, -0.0006263400000000, -0.0002307700000000 ] - [ 0.0005444400000000, -0.0003848400000000, 0.0013031300000000 ] - [ 0.0008769400000000, -0.0002307400000000, -0.0004100600000000 ] - [ -0.0000902900000000, -0.0004564900000000, 0.0006989100000000 ] - [ -0.0008163000000000, 0.0001332800000000, -0.0003042800000000 ] - [ -0.0009369400000000, 0.0008821000000000, -0.0007890800000000 ] - [ -0.0023447100000000, -0.0019267700000000, -0.0017158700000000 ] - [ -0.0000140600000000, 0.0002598000000000, -0.0003107000000000 ] - [ -0.0015928900000000, -0.0005265800000000, -0.0008291700000000 ] - [ -0.0007572000000000, -0.0000718300000000, -0.0001817100000000 ] - [ -0.0019050500000000, 0.0001723900000000, -0.0000833900000000 ] - [ 0.0003234500000000, -0.0003317200000000, -0.0003942800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0030946200000000, -0.0064309700000000, -0.0008518200000000 ] - [ -0.0003590300000000, -0.0007401600000000, 0.0008118100000000 ] - [ -0.0022941300000000, -0.0044471100000000, -0.0074261700000000 ] - [ -0.0006076200000000, -0.0003003100000000, 0.0011853900000000 ] - [ 0.0022804400000000, -0.0016620200000000, -0.0029624800000000 ] - [ 0.0017514000000000, -0.0014412200000000, 0.0057341600000000 ] - [ -0.0054655900000000, -0.0064613300000000, 0.0016901100000000 ] - [ 0.0001858200000000, -0.0014557300000000, -0.0003190700000000 ] - [ -0.0006324700000000, 0.0029014500000000, -0.0002839700000000 ] - [ 0.0009853800000000, 0.0001751700000000, 0.0034357900000000 ] - [ -0.0018085300000000, -0.0017449000000000, 0.0002281000000000 ] - [ -0.0000065500000000, 0.0010622100000000, -0.0007894000000000 ] - [ 0.0028693700000000, -0.0012643000000000, -0.0004320000000000 ] - [ -0.0001624900000000, 0.0004510600000000, 0.0005216700000000 ] - [ -0.0009198200000000, 0.0026699800000000, -0.0034161200000000 ] - [ -0.0001937300000000, 0.0005230000000000, 0.0010644200000000 ] - [ -0.0005861000000000, 0.1027963900000000, -0.0889709300000000 ] - [ 0.0003015300000000, 0.0003131400000000, 0.0015140600000000 ] - [ 0.0027023300000000, 0.0049976700000000, -0.0007601300000000 ] - [ 0.0002621100000000, 0.0011160000000000, 0.0009657700000000 ] - [ 0.0380170400000000, 0.0481313300000000, -0.0451423600000000 ] - [ -0.0003224700000000, 0.0040071600000000, 0.0029298800000000 ] - [ -0.0018172400000000, 0.0015324000000000, -0.0003425200000000 ] - [ -0.0002132200000000, 0.0027881600000000, 0.0005562800000000 ] - [ 0.0000090500000000, -0.0014772000000000, -0.0001615500000000 ] - [ 0.0018110100000000, -0.0005993800000000, 0.0009792300000000 ] - [ 0.0005921900000000, -0.0037432700000000, -0.0011464600000000 ] - [ 0.0008658300000000, -0.0018602400000000, 0.0013876000000000 ] - [ -0.0016876800000000, -0.0010254600000000, -0.0009112900000000 ] - [ 0.0003002700000000, -0.0018232700000000, 0.0006983300000000 ] - [ -0.0003182400000000, -0.0049115900000000, -0.0015176500000000 ] - [ -0.0019237400000000, -0.0016586100000000, 0.0004899100000000 ] - [ -0.0570270200000000, -0.1786189100000000, 0.1895094000000000 ] - [ 0.0004296200000000, -0.0003600800000000, -0.0009775100000000 ] - [ 0.0020323500000000, -0.0052220100000000, -0.0064934000000000 ] - [ -0.0008032000000000, -0.0052314600000000, 0.0018050500000000 ] - [ -0.0006896400000000, -0.0027048200000000, -0.0011254500000000 ] - [ 0.0003929100000000, -0.0007400700000000, -0.0006116300000000 ] - [ 0.0015850200000000, -0.0005653900000000, -0.0004843400000000 ] - [ 0.0002205500000000, -0.0004547900000000, 0.0014075900000000 ] - [ -0.0045110900000000, 0.0010035900000000, -0.0005322300000000 ] - [ -0.0005707000000000, -0.0005716900000000, -0.0010318000000000 ] - [ 0.0008177500000000, -0.0010083700000000, 0.0011891300000000 ] - [ 0.0001589000000000, -0.0005246500000000, -0.0004604600000000 ] - [ 0.0008364800000000, -0.0009662200000000, 0.0000067200000000 ] - [ -0.0004775300000000, -0.0014893800000000, -0.0002953700000000 ] - [ 0.0016372900000000, -0.0024975400000000, 0.0010565800000000 ] - [ -0.0002237000000000, -0.0007402700000000, -0.0003900900000000 ] - [ 0.0038789100000000, 0.0157605800000000, -0.0226413500000000 ] - [ 0.0005547300000000, -0.0014680300000000, 0.0004408400000000 ] - [ 0.0113780400000000, 0.0310607400000000, -0.0125844800000000 ] - [ 0.0000865900000000, -0.0001554400000000, -0.0006352500000000 ] - [ 0.0127735900000000, -0.0045831500000000, -0.0024218800000000 ] - [ -0.0005666900000000, -0.0015243800000000, -0.0012472600000000 ] - [ -0.0093408100000000, -0.0001452500000000, -0.0124391500000000 ] - [ -0.0002115800000000, -0.0006054600000000, -0.0010488200000000 ] - [ 0.0004846800000000, 0.0008594500000000, -0.0000959200000000 ] - [ -0.0000781500000000, 0.0008263600000000, -0.0006614300000000 ] - [ -0.0000297400000000, 0.0007710000000000, 0.0003698100000000 ] - [ -0.0001192100000000, 0.0007702600000000, 0.0007183100000000 ] - [ -0.0001756100000000, 0.0011957000000000, 0.0005514100000000 ] - [ -0.0005542200000000, 0.0019881400000000, 0.0002040800000000 ] - [ 0.0013481800000000, 0.0018160300000000, 0.0030289100000000 ] - [ 0.0006641700000000, 0.0006250500000000, -0.0008510700000000 ] - [ -0.0016478000000000, 0.0009682200000000, 0.0011393500000000 ] - [ -0.0000544500000000, 0.0004903000000000, -0.0010928800000000 ] - [ -0.0002458400000000, 0.0042469000000000, 0.0015085900000000 ] - [ 0.0014920100000000, 0.0020849000000000, -0.0015876900000000 ] - [ -0.0004197400000000, 0.0027111200000000, 0.0014382400000000 ] - [ 0.0007114800000000, 0.0014192500000000, -0.0020538600000000 ] - [ 0.0001275500000000, 0.0017384200000000, -0.0001579700000000 ] - [ 0.0003554100000000, 0.0009269300000000, -0.0010876900000000 ] - [ 0.0004742400000000, -0.0002772000000000, 0.0002498300000000 ] - [ -0.0009408500000000, 0.0012268800000000, -0.0007878400000000 ] - [ 0.0007689800000000, 0.0010114700000000, 0.0007181500000000 ] - [ -0.0001360000000000, 0.0000083800000000, -0.0004319800000000 ] - [ 0.0019361200000000, 0.0025332700000000, 0.0016156500000000 ] - [ -0.0005054400000000, 0.0006819800000000, -0.0005910000000000 ] - [ -0.0002714300000000, 0.0012230300000000, 0.0002180300000000 ] - [ -0.0022548500000000, 0.0020885800000000, -0.0011144800000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0030961600000000, 0.0065701800000000, 0.0008806500000000 ] - [ 0.0003576500000000, 0.0008812000000000, -0.0007999600000000 ] - [ 0.0023136100000000, 0.0042417200000000, 0.0074655200000000 ] - [ 0.0006168800000000, 0.0000823000000000, -0.0012124800000000 ] - [ -0.0022638400000000, 0.0018752300000000, 0.0029669200000000 ] - [ -0.0017563900000000, 0.0016566000000000, -0.0057168900000000 ] - [ 0.0055266400000000, 0.0063579300000000, -0.0017212700000000 ] - [ -0.0001828000000000, 0.0013104300000000, 0.0003105600000000 ] - [ 0.0006388100000000, -0.0027857400000000, 0.0003006000000000 ] - [ -0.0009900000000000, -0.0000373300000000, -0.0034151700000000 ] - [ 0.0018407400000000, 0.0015650600000000, -0.0002500600000000 ] - [ 0.0000113600000000, -0.0012644600000000, 0.0007701600000000 ] - [ -0.0028796600000000, 0.0014630300000000, 0.0004407800000000 ] - [ 0.0001598900000000, -0.0002488800000000, -0.0005068200000000 ] - [ 0.0009265200000000, -0.0027961100000000, 0.0034310300000000 ] - [ 0.0002045400000000, -0.0006575700000000, -0.0010856300000000 ] - [ 0.0008412400000000, -0.1049771800000000, 0.0941997000000000 ] - [ 0.0000881600000000, -0.0001022400000000, -0.0012686300000000 ] - [ -0.0030669700000000, -0.0052173800000000, 0.0004779100000000 ] - [ -0.0006100100000000, -0.0013567200000000, -0.0012653200000000 ] - [ -0.0370754800000000, -0.0487340300000000, 0.0446322200000000 ] - [ 0.0006755500000000, -0.0042307300000000, -0.0026375300000000 ] - [ 0.0014786500000000, -0.0013021000000000, 0.0000599000000000 ] - [ -0.0001401600000000, -0.0025654300000000, -0.0008650100000000 ] - [ 0.0003504400000000, 0.0017395300000000, 0.0004610100000000 ] - [ -0.0014571000000000, 0.0008509000000000, -0.0006788700000000 ] - [ -0.0009611300000000, 0.0034926200000000, 0.0008605600000000 ] - [ -0.0012264200000000, 0.0016077700000000, -0.0017065400000000 ] - [ 0.0020596500000000, 0.0007726400000000, 0.0012166300000000 ] - [ 0.0000506100000000, 0.0015686900000000, -0.0004007900000000 ] - [ -0.0000591700000000, 0.0051605100000000, 0.0012048900000000 ] - [ 0.0015658100000000, 0.0019196200000000, -0.0007908000000000 ] - [ 0.0568034700000000, 0.1819320000000000, -0.1937204300000000 ] - [ -0.0003674800000000, 0.0004981000000000, 0.0011578800000000 ] - [ -0.0019640000000000, 0.0051204000000000, 0.0066693600000000 ] - [ 0.0008071200000000, 0.0051100200000000, -0.0015145300000000 ] - [ 0.0006417400000000, 0.0028515100000000, 0.0009951200000000 ] - [ -0.0004661200000000, 0.0008882000000000, 0.0004546000000000 ] - [ -0.0019352300000000, 0.0008830300000000, 0.0005610700000000 ] - [ -0.0005551200000000, 0.0007721700000000, -0.0013475600000000 ] - [ 0.0041374400000000, -0.0013052800000000, 0.0005838400000000 ] - [ 0.0002363000000000, 0.0002625900000000, 0.0011025200000000 ] - [ -0.0001154100000000, 0.0011434300000000, -0.0009464900000000 ] - [ 0.0005510600000000, 0.0006554100000000, 0.0007131500000000 ] - [ -0.0001391100000000, 0.0008369700000000, 0.0002396400000000 ] - [ 0.0011890100000000, 0.0013587100000000, 0.0005421200000000 ] - [ -0.0016945300000000, 0.0023650800000000, -0.0012281200000000 ] - [ 0.0001538800000000, 0.0005926800000000, 0.0002390600000000 ] - [ -0.0034834700000000, -0.0158709300000000, 0.0222680900000000 ] - [ -0.0002223300000000, 0.0011559700000000, -0.0005020800000000 ] - [ -0.0112739100000000, -0.0313976500000000, 0.0127942600000000 ] - [ 0.0002470600000000, 0.0004788600000000, 0.0005754400000000 ] - [ -0.0135696900000000, 0.0043294000000000, 0.0021905900000000 ] - [ -0.0001448100000000, 0.0013932900000000, 0.0010030900000000 ] - [ 0.0086735300000000, 0.0003529600000000, 0.0122365200000000 ] - [ -0.0005155900000000, 0.0007407200000000, 0.0008058800000000 ] - [ -0.0004190000000000, -0.0007174400000000, 0.0002548600000000 ] - [ 0.0001501500000000, -0.0006793800000000, 0.0008178700000000 ] - [ 0.0001016800000000, -0.0009189200000000, -0.0002132700000000 ] - [ 0.0001861900000000, -0.0009196100000000, -0.0005660300000000 ] - [ 0.0001087700000000, -0.0010523500000000, -0.0007122200000000 ] - [ 0.0004880400000000, -0.0018440900000000, -0.0003516000000000 ] - [ -0.0016564600000000, -0.0015174900000000, -0.0029357300000000 ] - [ -0.0009953400000000, -0.0003343900000000, 0.0009378100000000 ] - [ 0.0013297300000000, -0.0012667900000000, -0.0010692800000000 ] - [ -0.0002735600000000, -0.0007876500000000, 0.0011703700000000 ] - [ 0.0009555500000000, -0.0041200600000000, -0.0012598700000000 ] - [ -0.0007787500000000, -0.0019573300000000, 0.0018338700000000 ] - [ 0.0011367600000000, -0.0028407400000000, -0.0012018600000000 ] - [ -0.0000076800000000, -0.0015516400000000, 0.0023301600000000 ] - [ -0.0001899600000000, -0.0018853400000000, -0.0000034600000000 ] - [ -0.0004257800000000, -0.0010773000000000, 0.0009379000000000 ] - [ -0.0001484900000000, -0.0000209700000000, -0.0003253000000000 ] - [ 0.0012677600000000, -0.0015250400000000, 0.0007123000000000 ] - [ -0.0004508500000000, -0.0007237100000000, -0.0008034500000000 ] - [ 0.0004657300000000, 0.0002914000000000, 0.0003607500000000 ] - [ -0.0026691400000000, -0.0026705700000000, -0.0018830600000000 ] - [ -0.0002053400000000, -0.0008062800000000, 0.0003435400000000 ] - [ -0.0004465600000000, -0.0011005900000000, -0.0004664100000000 ] - [ 0.0015412900000000, -0.0019614100000000, 0.0008618200000000 ]- atom: 33 displacement: [ -0.0037672900355800, 0.0000000000000000, 0.0092632351685477 ] forces: - [ -0.0045172600000000, 0.0040573600000000, 0.0033876400000000 ] - [ 0.0013970700000000, -0.0003885600000000, -0.0018836200000000 ] - [ -0.0010816800000000, -0.0005097100000000, 0.0062741700000000 ] - [ 0.0010121700000000, 0.0005289700000000, -0.0027582400000000 ] - [ 0.0026789900000000, -0.0036866400000000, 0.0010066200000000 ] - [ -0.0019610200000000, 0.0027072000000000, -0.0065362400000000 ] - [ 0.0029636800000000, 0.0031450800000000, -0.0005271300000000 ] - [ -0.0002864500000000, -0.0001936800000000, -0.0006662800000000 ] - [ 0.0032405700000000, -0.0032488700000000, 0.0010301200000000 ] - [ -0.0019521000000000, 0.0004436500000000, -0.0050563200000000 ] - [ 0.0044607600000000, 0.0035128200000000, -0.0004207600000000 ] - [ -0.0010684000000000, -0.0010935000000000, -0.0011980500000000 ] - [ -0.0034469000000000, 0.0025819800000000, 0.0028683800000000 ] - [ 0.0006623400000000, -0.0009689300000000, -0.0013916100000000 ] - [ -0.0021175200000000, -0.0020549100000000, 0.0066101200000000 ] - [ 0.0006965500000000, -0.0000900000000000, -0.0025528000000000 ] - [ -0.0101613300000000, -0.0866871400000000, 0.1338490500000000 ] - [ 0.0092822300000000, -0.0047835000000000, -0.0133936300000000 ] - [ -0.0005585100000000, -0.0009477300000000, 0.0082171800000000 ] - [ -0.0007263400000000, -0.0007086900000000, -0.0037235100000000 ] - [ -0.1139665600000000, -0.0555596900000000, 0.1462206400000000 ] - [ 0.0020018200000000, -0.0108932400000000, -0.0160540300000000 ] - [ 0.0045481900000000, 0.0004772300000000, -0.0007151700000000 ] - [ -0.0028695000000000, -0.0021018900000000, -0.0037473100000000 ] - [ 0.0012694000000000, 0.0017817900000000, 0.0014348900000000 ] - [ -0.0017335400000000, 0.0001486500000000, -0.0011091600000000 ] - [ -0.0002900900000000, 0.0006174900000000, 0.0015354900000000 ] - [ -0.0002505100000000, 0.0013201100000000, -0.0022383200000000 ] - [ 0.0015021800000000, -0.0001194600000000, 0.0013706000000000 ] - [ -0.0004958600000000, 0.0015987100000000, -0.0012260300000000 ] - [ -0.0013631200000000, -0.0003812400000000, 0.0025167400000000 ] - [ 0.0015975300000000, 0.0021557100000000, -0.0021740800000000 ] - [ 0.1570189100000000, 0.1994845600000000, -0.3591726400000000 ] - [ -0.0038558300000000, -0.0010590700000000, 0.0096399800000000 ] - [ -0.0094125900000000, -0.0019899500000000, 0.0320415000000000 ] - [ -0.0155157700000000, 0.0067289700000000, 0.0289503200000000 ] - [ 0.0053077500000000, 0.0008043000000000, 0.0017784500000000 ] - [ -0.0016050500000000, 0.0007272700000000, 0.0012512000000000 ] - [ -0.0017627300000000, -0.0003070400000000, 0.0003214500000000 ] - [ 0.0006464400000000, 0.0010593200000000, 0.0003106700000000 ] - [ -0.0004200500000000, 0.0006395800000000, -0.0035791000000000 ] - [ 0.0000776200000000, 0.0001108900000000, 0.0020060400000000 ] - [ -0.0014812400000000, 0.0010109200000000, -0.0017780400000000 ] - [ 0.0015376600000000, 0.0004049400000000, 0.0018612900000000 ] - [ -0.0015942900000000, 0.0001672800000000, -0.0009644100000000 ] - [ 0.0020495200000000, 0.0008652500000000, 0.0014082000000000 ] - [ -0.0054664200000000, 0.0003580500000000, -0.0022913400000000 ] - [ 0.0006102700000000, -0.0002934400000000, 0.0023814800000000 ] - [ -0.0014523600000000, -0.0198269900000000, 0.0151761900000000 ] - [ -0.0014389900000000, 0.0030481000000000, 0.0022948400000000 ] - [ -0.0023544700000000, -0.0189222200000000, -0.0019218700000000 ] - [ -0.0001398900000000, 0.0024786600000000, 0.0034893900000000 ] - [ -0.0239627300000000, -0.0061169700000000, -0.0009995500000000 ] - [ 0.0014951200000000, 0.0017006300000000, 0.0042125900000000 ] - [ 0.0166141400000000, -0.0093025800000000, 0.0104775100000000 ] - [ -0.0042514500000000, 0.0012967500000000, 0.0021186800000000 ] - [ -0.0004497300000000, -0.0002598600000000, -0.0003818900000000 ] - [ 0.0002970400000000, -0.0005678200000000, 0.0012496900000000 ] - [ 0.0002976900000000, -0.0007246800000000, -0.0002430900000000 ] - [ 0.0001088400000000, -0.0003667700000000, -0.0003164400000000 ] - [ -0.0001787100000000, -0.0005641500000000, -0.0002702100000000 ] - [ 0.0000213800000000, -0.0003805000000000, 0.0001752800000000 ] - [ 0.0018650800000000, 0.0018166000000000, -0.0005584100000000 ] - [ -0.0014479300000000, -0.0008767500000000, 0.0021658000000000 ] - [ -0.0002615800000000, 0.0005610400000000, -0.0024455500000000 ] - [ -0.0002294300000000, -0.0010335000000000, 0.0022873700000000 ] - [ 0.0010249000000000, -0.0004666600000000, -0.0018362700000000 ] - [ -0.0007348700000000, -0.0014563900000000, 0.0025629400000000 ] - [ 0.0008594800000000, -0.0014092800000000, -0.0012746800000000 ] - [ -0.0001373200000000, -0.0007134500000000, 0.0017386400000000 ] - [ 0.0006224200000000, -0.0002040300000000, -0.0019183900000000 ] - [ -0.0007872500000000, -0.0011563300000000, 0.0016757900000000 ] - [ -0.0004317700000000, 0.0003302600000000, -0.0005795900000000 ] - [ 0.0020734900000000, -0.0021940900000000, 0.0014996700000000 ] - [ -0.0015002900000000, -0.0015722700000000, -0.0022553400000000 ] - [ 0.0008198300000000, 0.0005257400000000, 0.0011351700000000 ] - [ -0.0015485400000000, -0.0010155400000000, -0.0019227100000000 ] - [ 0.0002121000000000, -0.0004995200000000, 0.0011176800000000 ] - [ -0.0017130100000000, -0.0000250200000000, -0.0005048400000000 ] - [ 0.0021078600000000, -0.0014736000000000, 0.0009372000000000 ]- atom: 33 displacement: [ 0.0037672900355800, 0.0000000000000000, -0.0092632351685477 ] forces: - [ 0.0045328100000000, -0.0039304400000000, -0.0033930700000000 ] - [ -0.0013997800000000, 0.0005149800000000, 0.0019045200000000 ] - [ 0.0010810800000000, 0.0002686200000000, -0.0063353900000000 ] - [ -0.0009976000000000, -0.0007192900000000, 0.0027563500000000 ] - [ -0.0026814200000000, 0.0038749700000000, -0.0009657800000000 ] - [ 0.0019643300000000, -0.0025168800000000, 0.0065690000000000 ] - [ -0.0029921100000000, -0.0033071200000000, 0.0005272400000000 ] - [ 0.0003020700000000, 0.0000626500000000, 0.0006480900000000 ] - [ -0.0032514800000000, 0.0033853700000000, -0.0010309600000000 ] - [ 0.0019462000000000, -0.0003038200000000, 0.0051090400000000 ] - [ -0.0044524000000000, -0.0037116500000000, 0.0004000000000000 ] - [ 0.0010668900000000, 0.0008800500000000, 0.0011937700000000 ] - [ 0.0034618300000000, -0.0023884600000000, -0.0028564200000000 ] - [ -0.0006782800000000, 0.0011845500000000, 0.0014101400000000 ] - [ 0.0021504600000000, 0.0019309400000000, -0.0066185200000000 ] - [ -0.0007008500000000, -0.0000519700000000, 0.0025324400000000 ] - [ 0.0109378700000000, 0.0813089400000000, -0.1279629100000000 ] - [ -0.0090005200000000, 0.0050824500000000, 0.0137376000000000 ] - [ 0.0001552200000000, 0.0006969700000000, -0.0085363300000000 ] - [ 0.0003998100000000, 0.0004548100000000, 0.0034411500000000 ] - [ 0.1223662700000000, 0.0601141800000000, -0.1546518500000000 ] - [ -0.0016775200000000, 0.0105607500000000, 0.0162970400000000 ] - [ -0.0048794700000000, -0.0002191800000000, 0.0004394800000000 ] - [ 0.0025455400000000, 0.0023558100000000, 0.0034409500000000 ] - [ -0.0009194900000000, -0.0015289700000000, -0.0011341500000000 ] - [ 0.0020888400000000, 0.0001003000000000, 0.0014055500000000 ] - [ -0.0000591800000000, -0.0008788700000000, -0.0018475900000000 ] - [ -0.0001017200000000, -0.0015715300000000, 0.0019565700000000 ] - [ -0.0011673400000000, -0.0001288300000000, -0.0010812800000000 ] - [ 0.0008510700000000, -0.0018600500000000, 0.0015333700000000 ] - [ 0.0010191700000000, 0.0006398000000000, -0.0028138500000000 ] - [ -0.0019582000000000, -0.0019097600000000, 0.0018790800000000 ] - [ -0.1657347000000000, -0.1985197900000000, 0.3627242000000000 ] - [ 0.0039289400000000, 0.0012224800000000, -0.0094911500000000 ] - [ 0.0092955200000000, 0.0016900600000000, -0.0313564100000000 ] - [ 0.0158402500000000, -0.0069749000000000, -0.0293033800000000 ] - [ -0.0053996000000000, -0.0006557700000000, -0.0018979000000000 ] - [ 0.0015264700000000, -0.0005811700000000, -0.0014140500000000 ] - [ 0.0014397400000000, 0.0005927600000000, -0.0002627700000000 ] - [ -0.0009786300000000, -0.0007675900000000, -0.0002280100000000 ] - [ 0.0001173600000000, -0.0009570400000000, 0.0036500700000000 ] - [ -0.0004099700000000, -0.0004052700000000, -0.0019431300000000 ] - [ 0.0021797100000000, -0.0008821800000000, 0.0020172700000000 ] - [ -0.0008320000000000, -0.0002752100000000, -0.0016188900000000 ] - [ 0.0022983300000000, -0.0002945300000000, 0.0012100800000000 ] - [ -0.0013630000000000, -0.0010017200000000, -0.0011772500000000 ] - [ 0.0053903700000000, -0.0005055800000000, 0.0021066400000000 ] - [ -0.0006922100000000, 0.0001445900000000, -0.0025426500000000 ] - [ 0.0018235600000000, 0.0198278700000000, -0.0153596200000000 ] - [ 0.0017586000000000, -0.0033173200000000, -0.0023650600000000 ] - [ 0.0027910600000000, 0.0192657300000000, 0.0017204600000000 ] - [ 0.0004629800000000, -0.0022166000000000, -0.0035809800000000 ] - [ 0.0233401500000000, 0.0060283400000000, 0.0008569500000000 ] - [ -0.0021626300000000, -0.0018243500000000, -0.0044426900000000 ] - [ -0.0172752700000000, 0.0094002700000000, -0.0108657900000000 ] - [ 0.0035954900000000, -0.0011763600000000, -0.0023518700000000 ] - [ 0.0005189600000000, 0.0004077500000000, 0.0005384800000000 ] - [ -0.0002309300000000, 0.0007187800000000, -0.0010971300000000 ] - [ -0.0002327800000000, 0.0005775800000000, 0.0003973900000000 ] - [ -0.0000414200000000, 0.0002201100000000, 0.0004787100000000 ] - [ 0.0001111200000000, 0.0007164600000000, 0.0001215000000000 ] - [ -0.0000873200000000, 0.0005296600000000, -0.0003365600000000 ] - [ -0.0021914000000000, -0.0015233100000000, 0.0006110200000000 ] - [ 0.0011278800000000, 0.0011725800000000, -0.0020868200000000 ] - [ -0.0000684700000000, -0.0008527800000000, 0.0025307900000000 ] - [ -0.0000860700000000, 0.0007375200000000, -0.0022275200000000 ] - [ -0.0003212500000000, 0.0006019900000000, 0.0020782800000000 ] - [ 0.0014417600000000, 0.0015937600000000, -0.0023268500000000 ] - [ -0.0001615300000000, 0.0012865300000000, 0.0015272000000000 ] - [ 0.0008456800000000, 0.0005855700000000, -0.0015159400000000 ] - [ -0.0006917500000000, 0.0000562700000000, 0.0017691200000000 ] - [ 0.0007214400000000, 0.0010118100000000, -0.0018354100000000 ] - [ 0.0007611500000000, -0.0006313800000000, 0.0005173500000000 ] - [ -0.0017600800000000, 0.0019104300000000, -0.0015746900000000 ] - [ 0.0018258000000000, 0.0018682700000000, 0.0021866500000000 ] - [ -0.0004940700000000, -0.0002272300000000, -0.0012048400000000 ] - [ 0.0008589200000000, 0.0008921600000000, 0.0016942100000000 ] - [ -0.0009234400000000, 0.0003690300000000, -0.0013635900000000 ] - [ 0.0010077400000000, 0.0001595700000000, 0.0002588300000000 ] - [ -0.0028225800000000, 0.0016127900000000, -0.0011774900000000 ]- atom: 39 displacement: [ 0.0099999310410868, 0.0000000000000000, 0.0000371372253818 ] forces: - [ -0.0003569700000000, 0.0010619200000000, 0.0008852600000000 ] - [ 0.0028399100000000, 0.0019573900000000, -0.0008794900000000 ] - [ -0.0000984300000000, 0.0000688800000000, 0.0032037000000000 ] - [ 0.0106360400000000, -0.0014954100000000, 0.0192296500000000 ] - [ 0.0008947900000000, 0.0009490100000000, 0.0002921700000000 ] - [ 0.0004822400000000, 0.0005344300000000, 0.0004892900000000 ] - [ 0.0135535700000000, -0.0075737800000000, -0.0048828200000000 ] - [ 0.0008239700000000, 0.0003314800000000, 0.0007635500000000 ] - [ -0.0010586400000000, -0.0007853900000000, -0.0053759100000000 ] - [ -0.0026604800000000, 0.0007825200000000, 0.0007529300000000 ] - [ -0.0000571400000000, 0.0005972900000000, -0.0010521500000000 ] - [ -0.0012451000000000, 0.0003404600000000, 0.0002108500000000 ] - [ -0.0069118600000000, -0.0018591200000000, -0.0006800000000000 ] - [ -0.0004951200000000, -0.0002456600000000, -0.0009319300000000 ] - [ -0.0034848400000000, 0.0030134500000000, 0.0009642100000000 ] - [ -0.0003747000000000, 0.0000998500000000, -0.0006105800000000 ] - [ -0.0059887400000000, -0.0047702100000000, -0.0002278200000000 ] - [ -0.0006943100000000, -0.0008982700000000, -0.0013393300000000 ] - [ 0.0010236300000000, 0.0003391800000000, 0.0001825100000000 ] - [ -0.0027885400000000, 0.0022175300000000, 0.0052974600000000 ] - [ -0.0025839300000000, -0.0007370900000000, 0.0003154900000000 ] - [ 0.0003229900000000, -0.0022712000000000, -0.0029369800000000 ] - [ 0.0547009600000000, -0.0644138300000000, 0.0215994700000000 ] - [ -0.0000712500000000, -0.0007027100000000, 0.0012872800000000 ] - [ 0.0030247200000000, -0.0018031800000000, 0.0007471900000000 ] - [ -0.0000130600000000, 0.0001726600000000, 0.0010751300000000 ] - [ -0.0019661700000000, -0.0015138500000000, -0.0010873200000000 ] - [ -0.0086772200000000, -0.0012362400000000, -0.0031467200000000 ] - [ 0.0055175300000000, -0.0011558900000000, -0.0007647200000000 ] - [ -0.0005603800000000, -0.0046703100000000, 0.0041000400000000 ] - [ -0.0025189900000000, 0.0014144100000000, 0.0004771000000000 ] - [ 0.0003162700000000, 0.0010861500000000, -0.0020952300000000 ] - [ 0.0013849700000000, 0.0018218800000000, -0.0011104600000000 ] - [ -0.0002342600000000, 0.0004522800000000, 0.0008400000000000 ] - [ 0.0037440600000000, 0.0042918900000000, 0.0012756700000000 ] - [ 0.0003732000000000, 0.0003495700000000, 0.0004776200000000 ] - [ -0.0003011700000000, 0.0001422000000000, -0.0004828100000000 ] - [ -0.0023628100000000, -0.0112538900000000, -0.0038534600000000 ] - [ -0.0960983100000000, 0.1043414500000000, -0.0400472900000000 ] - [ -0.0005058600000000, 0.0006191500000000, -0.0009922400000000 ] - [ -0.0006540600000000, -0.0006327200000000, -0.0003574800000000 ] - [ -0.0006446400000000, -0.0015441200000000, -0.0014299800000000 ] - [ 0.0145593600000000, -0.0134213700000000, 0.0118095500000000 ] - [ 0.0007012400000000, 0.0001598600000000, -0.0002929600000000 ] - [ -0.0008977400000000, -0.0007582900000000, 0.0004876100000000 ] - [ 0.0016690600000000, -0.0009614100000000, -0.0010886200000000 ] - [ -0.0045932100000000, 0.0034977600000000, -0.0035833500000000 ] - [ 0.0001514600000000, 0.0003342900000000, -0.0017168300000000 ] - [ 0.0006738300000000, -0.0004280200000000, -0.0000547800000000 ] - [ -0.0004687200000000, -0.0002485700000000, 0.0002361200000000 ] - [ 0.0090057200000000, 0.0037871300000000, -0.0042685900000000 ] - [ -0.0010264800000000, 0.0000099200000000, 0.0007819600000000 ] - [ 0.0023202200000000, -0.0012566900000000, 0.0013792600000000 ] - [ 0.0008363300000000, 0.0001870900000000, 0.0007820700000000 ] - [ 0.0038445200000000, 0.0002469100000000, 0.0005063200000000 ] - [ 0.0001208800000000, 0.0002168100000000, 0.0006557800000000 ] - [ -0.0010265000000000, 0.0015670900000000, 0.0018207400000000 ] - [ 0.0005359400000000, 0.0008822100000000, -0.0011049300000000 ] - [ -0.0000667400000000, 0.0014190400000000, -0.0000845100000000 ] - [ -0.0005952600000000, -0.0001647100000000, -0.0002543600000000 ] - [ 0.0001186500000000, 0.0003596900000000, 0.0007054300000000 ] - [ 0.0024676500000000, -0.0005570800000000, -0.0008590100000000 ] - [ 0.0009621300000000, -0.0006263000000000, 0.0001077700000000 ] - [ 0.0000033500000000, -0.0003672700000000, 0.0007807300000000 ] - [ 0.0020399700000000, 0.0014908100000000, 0.0013109300000000 ] - [ 0.0020426000000000, 0.0011403200000000, 0.0010025500000000 ] - [ 0.0012996700000000, -0.0011498100000000, -0.0003790800000000 ] - [ -0.0003242700000000, -0.0003795900000000, 0.0007812900000000 ] - [ 0.0013839700000000, -0.0003415700000000, -0.0000545800000000 ] - [ 0.0110884700000000, -0.0096289900000000, 0.0093922900000000 ] - [ 0.0009250800000000, 0.0002510800000000, -0.0003255000000000 ] - [ 0.0010345500000000, -0.0011705800000000, 0.0024451400000000 ] - [ -0.0008889900000000, 0.0009032900000000, 0.0010389900000000 ] - [ 0.0047733700000000, 0.0011079700000000, -0.0028119700000000 ] - [ -0.0003957700000000, -0.0009022300000000, -0.0000255900000000 ] - [ 0.0004332600000000, 0.0000230300000000, -0.0002232300000000 ] - [ -0.0024030400000000, -0.0021889700000000, -0.0053098900000000 ] - [ -0.0023649200000000, 0.0014391400000000, -0.0023932500000000 ] - [ -0.0037464400000000, -0.0017833000000000, -0.0005187300000000 ] - [ -0.0004251000000000, -0.0001108600000000, -0.0008566000000000 ]- atom: 39 displacement: [ -0.0099999310410868, 0.0000000000000000, -0.0000371372253818 ] forces: - [ 0.0003596400000000, -0.0009227000000000, -0.0008719800000000 ] - [ -0.0028320300000000, -0.0018078100000000, 0.0008922300000000 ] - [ 0.0001195400000000, -0.0002740300000000, -0.0032062700000000 ] - [ -0.0108231700000000, 0.0012115500000000, -0.0193777900000000 ] - [ -0.0008933200000000, -0.0007321900000000, -0.0002710600000000 ] - [ -0.0004839500000000, -0.0003222500000000, -0.0004689100000000 ] - [ -0.0129736300000000, 0.0066325000000000, 0.0045386100000000 ] - [ -0.0008144400000000, -0.0004698500000000, -0.0007714800000000 ] - [ 0.0010482700000000, 0.0009243900000000, 0.0054086800000000 ] - [ 0.0026577100000000, -0.0006579700000000, -0.0007461600000000 ] - [ 0.0000577100000000, -0.0008115000000000, 0.0010393200000000 ] - [ 0.0012472800000000, -0.0005501900000000, -0.0002272800000000 ] - [ 0.0069312700000000, 0.0020723400000000, 0.0007056900000000 ] - [ 0.0004880500000000, 0.0004542500000000, 0.0009424300000000 ] - [ 0.0034903300000000, -0.0031637600000000, -0.0009873200000000 ] - [ 0.0003787600000000, -0.0002387500000000, 0.0005917500000000 ] - [ 0.0063018700000000, 0.0050192700000000, 0.0005172500000000 ] - [ 0.0010064600000000, 0.0011766300000000, 0.0016379500000000 ] - [ -0.0013368700000000, -0.0005850200000000, -0.0005273600000000 ] - [ 0.0024280100000000, -0.0024929500000000, -0.0055314000000000 ] - [ 0.0028966900000000, 0.0004531200000000, -0.0000168900000000 ] - [ 0.0000012500000000, 0.0019840800000000, 0.0032186100000000 ] - [ -0.0545039200000000, 0.0655323900000000, -0.0222675500000000 ] - [ -0.0002452600000000, 0.0009721900000000, -0.0015836600000000 ] - [ -0.0027271400000000, 0.0020959300000000, -0.0004540800000000 ] - [ 0.0003177600000000, 0.0001094800000000, -0.0007877300000000 ] - [ 0.0016576100000000, 0.0012433900000000, 0.0008017500000000 ] - [ 0.0083536800000000, 0.0009599400000000, 0.0028488400000000 ] - [ -0.0052245900000000, 0.0008765800000000, 0.0010560100000000 ] - [ 0.0008486300000000, 0.0044262300000000, -0.0038444800000000 ] - [ 0.0022168000000000, -0.0011272200000000, -0.0007601900000000 ] - [ -0.0006222900000000, -0.0008017100000000, 0.0018010600000000 ] - [ -0.0012932200000000, -0.0016778200000000, 0.0012620800000000 ] - [ 0.0003253200000000, -0.0003183200000000, -0.0006825700000000 ] - [ -0.0036245600000000, -0.0043755000000000, -0.0011056400000000 ] - [ -0.0002781300000000, -0.0004813100000000, -0.0003226200000000 ] - [ 0.0002022500000000, -0.0000075000000000, 0.0003376900000000 ] - [ 0.0024083400000000, 0.0113169400000000, 0.0036491700000000 ] - [ 0.0947337700000000, -0.1040518600000000, 0.0409439200000000 ] - [ 0.0001861500000000, -0.0003317400000000, 0.0010428400000000 ] - [ 0.0003282300000000, 0.0003274200000000, 0.0004168300000000 ] - [ 0.0003268900000000, 0.0012469600000000, 0.0014655800000000 ] - [ -0.0140368100000000, 0.0137705600000000, -0.0117546400000000 ] - [ -0.0000045500000000, -0.0000041200000000, 0.0005287600000000 ] - [ 0.0016046000000000, 0.0006075200000000, -0.0002490400000000 ] - [ -0.0009537600000000, 0.0008156200000000, 0.0013252500000000 ] - [ 0.0044923900000000, -0.0037120800000000, 0.0035185100000000 ] - [ -0.0002403000000000, -0.0004619400000000, 0.0015500400000000 ] - [ -0.0003566600000000, 0.0001419300000000, 0.0000021500000000 ] - [ 0.0007797800000000, -0.0000358700000000, -0.0002891800000000 ] - [ -0.0085705100000000, -0.0034671000000000, 0.0041424700000000 ] - [ 0.0013367800000000, 0.0002838000000000, -0.0008089900000000 ] - [ -0.0030181200000000, 0.0011151000000000, -0.0016203100000000 ] - [ -0.0015245100000000, -0.0003330900000000, -0.0010066600000000 ] - [ -0.0045376100000000, -0.0000899900000000, -0.0007307100000000 ] - [ -0.0008118400000000, -0.0000642900000000, -0.0008864200000000 ] - [ 0.0011256400000000, -0.0014446900000000, -0.0016722600000000 ] - [ -0.0004353100000000, -0.0007554700000000, 0.0012698700000000 ] - [ 0.0001657800000000, -0.0015649000000000, 0.0002453800000000 ] - [ 0.0006948400000000, 0.0000308300000000, 0.0004137400000000 ] - [ -0.0002146600000000, -0.0002290700000000, -0.0008650300000000 ] - [ -0.0025605100000000, 0.0006840400000000, 0.0006972700000000 ] - [ -0.0012849200000000, 0.0009158500000000, -0.0000531300000000 ] - [ -0.0003230100000000, 0.0006526700000000, -0.0007296200000000 ] - [ -0.0023617600000000, -0.0017839800000000, -0.0012686900000000 ] - [ -0.0023620600000000, -0.0014262500000000, -0.0009459100000000 ] - [ -0.0006207100000000, 0.0013039600000000, 0.0006084700000000 ] - [ 0.0010122400000000, 0.0005277300000000, -0.0005513500000000 ] - [ -0.0006949400000000, 0.0001868600000000, 0.0002803400000000 ] - [ -0.0103141900000000, 0.0093474700000000, -0.0090423700000000 ] - [ -0.0010226400000000, -0.0003881700000000, 0.0001673300000000 ] - [ -0.0011256700000000, 0.0010296400000000, -0.0025913200000000 ] - [ 0.0012156600000000, -0.0011922500000000, -0.0010892800000000 ] - [ -0.0045090400000000, -0.0014028300000000, 0.0027977300000000 ] - [ 0.0007258900000000, 0.0011935600000000, -0.0000241400000000 ] - [ -0.0001115400000000, 0.0002627300000000, 0.0001725000000000 ] - [ 0.0017059200000000, 0.0020349200000000, 0.0050742200000000 ] - [ 0.0017066100000000, -0.0015687000000000, 0.0021626600000000 ] - [ 0.0030539900000000, 0.0019253200000000, 0.0002899700000000 ] - [ -0.0002662100000000, 0.0002610600000000, 0.0006265500000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003849400000000, -0.0022556200000000, -0.0005556500000000 ] - [ -0.0007158400000000, -0.0052127700000000, 0.0023540200000000 ] - [ 0.0007196500000000, 0.0020352800000000, -0.0011361000000000 ] - [ -0.0053253700000000, 0.0065253700000000, -0.0141482700000000 ] - [ 0.0003293200000000, -0.0046357400000000, -0.0007826800000000 ] - [ -0.0004721900000000, -0.0014916300000000, -0.0006303800000000 ] - [ -0.0054381700000000, 0.0094907400000000, 0.0027099600000000 ] - [ 0.0004493000000000, 0.0005589000000000, 0.0020603700000000 ] - [ 0.0012224800000000, 0.0018300800000000, 0.0037778000000000 ] - [ 0.0008290400000000, 0.0019333100000000, -0.0005256200000000 ] - [ 0.0004110800000000, -0.0019069300000000, 0.0002372200000000 ] - [ 0.0008806700000000, -0.0018363000000000, -0.0001716000000000 ] - [ 0.0021328600000000, 0.0039682300000000, -0.0011630700000000 ] - [ 0.0001819000000000, 0.0012009500000000, 0.0007405300000000 ] - [ 0.0026327400000000, -0.0029765300000000, 0.0001511200000000 ] - [ 0.0003015300000000, -0.0005483700000000, 0.0007192400000000 ] - [ -0.0016867200000000, 0.0047768700000000, 0.0028321200000000 ] - [ 0.0004430400000000, 0.0022477600000000, 0.0002426900000000 ] - [ -0.0013026500000000, -0.0075134600000000, 0.0082562200000000 ] - [ 0.0098342600000000, -0.0048544000000000, -0.0149150800000000 ] - [ 0.0009590000000000, -0.0005815100000000, 0.0008519500000000 ] - [ -0.0015098400000000, -0.0026837900000000, -0.0021332000000000 ] - [ -0.0695258100000000, 0.2106282000000000, -0.0632538400000000 ] - [ 0.0004033500000000, 0.0032418200000000, -0.0004238900000000 ] - [ -0.0051588700000000, -0.0061211300000000, -0.0026303300000000 ] - [ 0.0002609000000000, -0.0020706000000000, 0.0000964900000000 ] - [ 0.0003152700000000, 0.0012993400000000, 0.0002348700000000 ] - [ 0.0076973200000000, 0.0012766000000000, 0.0027759300000000 ] - [ -0.0033729500000000, 0.0018072300000000, -0.0041052600000000 ] - [ -0.0061570400000000, 0.0012924400000000, 0.0005659200000000 ] - [ 0.0011683000000000, -0.0020031000000000, -0.0009018000000000 ] - [ -0.0005067400000000, -0.0015048300000000, 0.0017295900000000 ] - [ 0.0005054500000000, -0.0006556400000000, -0.0002149800000000 ] - [ 0.0004668500000000, -0.0005506000000000, 0.0012441400000000 ] - [ 0.0038592400000000, 0.0010698600000000, 0.0007715600000000 ] - [ 0.0000387200000000, -0.0004960000000000, -0.0002028700000000 ] - [ 0.0008843600000000, -0.0002470400000000, -0.0022515700000000 ] - [ -0.0142645300000000, 0.0316005000000000, 0.0149197100000000 ] - [ 0.1059400400000000, -0.2911177000000000, 0.0930956700000000 ] - [ 0.0003181100000000, -0.0017136900000000, 0.0004106700000000 ] - [ 0.0012410300000000, 0.0043792400000000, -0.0000819200000000 ] - [ 0.0003058000000000, 0.0043835500000000, 0.0035297400000000 ] - [ -0.0113190500000000, 0.0026749700000000, -0.0075537300000000 ] - [ -0.0002994300000000, -0.0009634100000000, -0.0000553300000000 ] - [ -0.0012339700000000, 0.0017411200000000, -0.0026008300000000 ] - [ -0.0041358300000000, 0.0010625500000000, 0.0014663200000000 ] - [ 0.0030025500000000, 0.0158335100000000, -0.0203828300000000 ] - [ -0.0011382100000000, -0.0013957900000000, 0.0029185200000000 ] - [ -0.0001211400000000, 0.0007318000000000, -0.0002807900000000 ] - [ 0.0000606700000000, 0.0027008400000000, -0.0001292700000000 ] - [ -0.0034865000000000, -0.0046898600000000, 0.0011196600000000 ] - [ 0.0002881800000000, -0.0015985900000000, 0.0007568100000000 ] - [ -0.0016567600000000, 0.0010787900000000, -0.0010226500000000 ] - [ -0.0001790100000000, 0.0003746600000000, 0.0004728100000000 ] - [ -0.0011237800000000, -0.0011673100000000, -0.0002851500000000 ] - [ -0.0004751300000000, -0.0007270500000000, -0.0004538300000000 ] - [ 0.0016651000000000, 0.0017398400000000, 0.0025352400000000 ] - [ 0.0012654600000000, 0.0005564400000000, -0.0005316000000000 ] - [ 0.0018894300000000, 0.0010457900000000, 0.0000798800000000 ] - [ 0.0004618200000000, 0.0005656400000000, 0.0012067800000000 ] - [ 0.0000687600000000, -0.0000670400000000, -0.0004423500000000 ] - [ -0.0021290600000000, 0.0009422900000000, 0.0009273700000000 ] - [ -0.0009342700000000, 0.0017727600000000, -0.0002884700000000 ] - [ -0.0006708400000000, 0.0014518100000000, -0.0006977300000000 ] - [ -0.0014458500000000, -0.0020170500000000, -0.0007324400000000 ] - [ -0.0017959400000000, -0.0020140100000000, -0.0010062600000000 ] - [ -0.0005172400000000, 0.0018252200000000, 0.0007618500000000 ] - [ 0.0004663900000000, 0.0014476000000000, -0.0008108000000000 ] - [ -0.0003464000000000, -0.0003198600000000, 0.0001425900000000 ] - [ -0.0133336500000000, 0.0073947000000000, -0.0098344200000000 ] - [ -0.0003280900000000, -0.0002003900000000, 0.0003215100000000 ] - [ -0.0010557200000000, 0.0013021000000000, -0.0027079900000000 ] - [ 0.0012092100000000, -0.0024840300000000, 0.0000223700000000 ] - [ 0.0014300200000000, -0.0031972600000000, 0.0009254200000000 ] - [ 0.0012031600000000, 0.0035213500000000, 0.0004937500000000 ] - [ 0.0002797000000000, 0.0015223200000000, 0.0002712900000000 ] - [ -0.0009954900000000, 0.0018049800000000, 0.0080068100000000 ] - [ 0.0047149900000000, 0.0041210400000000, -0.0067303900000000 ] - [ 0.0014710200000000, 0.0095675900000000, 0.0001222900000000 ] - [ -0.0004349400000000, 0.0014930800000000, -0.0000838100000000 ]- atom: 39 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003965600000000, 0.0023796700000000, 0.0005701200000000 ] - [ 0.0007045100000000, 0.0053294700000000, -0.0023578800000000 ] - [ -0.0007214400000000, -0.0022390100000000, 0.0011097600000000 ] - [ 0.0052997400000000, -0.0067181500000000, 0.0138121800000000 ] - [ -0.0003613700000000, 0.0048273200000000, 0.0008012800000000 ] - [ 0.0004617700000000, 0.0016897600000000, 0.0006377700000000 ] - [ 0.0062736800000000, -0.0102508100000000, -0.0030668200000000 ] - [ -0.0004534400000000, -0.0007075300000000, -0.0020607900000000 ] - [ -0.0012189800000000, -0.0016898000000000, -0.0037559300000000 ] - [ -0.0008336900000000, -0.0017817900000000, 0.0005436400000000 ] - [ -0.0003980900000000, 0.0016986800000000, -0.0002473100000000 ] - [ -0.0008674400000000, 0.0016245400000000, 0.0001551400000000 ] - [ -0.0021430900000000, -0.0037541800000000, 0.0011647900000000 ] - [ -0.0001828900000000, -0.0009940000000000, -0.0007206800000000 ] - [ -0.0026140200000000, 0.0028423100000000, -0.0001583900000000 ] - [ -0.0002913400000000, 0.0004130100000000, -0.0007292600000000 ] - [ 0.0020430600000000, -0.0044882600000000, -0.0025349200000000 ] - [ -0.0000809700000000, -0.0019524600000000, 0.0000731900000000 ] - [ 0.0009555000000000, 0.0072281100000000, -0.0085167400000000 ] - [ -0.0101151000000000, 0.0046014900000000, 0.0145139500000000 ] - [ -0.0006113500000000, 0.0003334400000000, -0.0005514300000000 ] - [ 0.0018464900000000, 0.0024520500000000, 0.0024234400000000 ] - [ 0.0641351000000000, -0.1993605300000000, 0.0578270700000000 ] - [ -0.0007523700000000, -0.0029710100000000, 0.0001345600000000 ] - [ 0.0055370300000000, 0.0063712000000000, 0.0029451200000000 ] - [ 0.0000847300000000, 0.0023122200000000, 0.0002046600000000 ] - [ -0.0006546400000000, -0.0015571300000000, -0.0005270300000000 ] - [ -0.0080267300000000, -0.0015381900000000, -0.0030601900000000 ] - [ 0.0037062600000000, -0.0020632200000000, 0.0043979500000000 ] - [ 0.0064835000000000, -0.0015796600000000, -0.0002880500000000 ] - [ -0.0015090600000000, 0.0022464200000000, 0.0006058000000000 ] - [ 0.0001627100000000, 0.0017493800000000, -0.0020254900000000 ] - [ -0.0004271700000000, 0.0007919800000000, 0.0003760700000000 ] - [ -0.0003932100000000, 0.0006767700000000, -0.0010798100000000 ] - [ -0.0037719800000000, -0.0012379900000000, -0.0006095400000000 ] - [ 0.0000391100000000, 0.0003401400000000, 0.0003529400000000 ] - [ -0.0009504400000000, 0.0003876200000000, 0.0020725300000000 ] - [ 0.0139750100000000, -0.0308572200000000, -0.0148240500000000 ] - [ -0.1018898100000000, 0.2803858700000000, -0.0872629300000000 ] - [ -0.0006411400000000, 0.0020040700000000, -0.0003493500000000 ] - [ -0.0015608700000000, -0.0046581000000000, 0.0001355000000000 ] - [ -0.0006355000000000, -0.0046533300000000, -0.0034261700000000 ] - [ 0.0119419200000000, -0.0025702200000000, 0.0077625400000000 ] - [ 0.0010040400000000, 0.0010896600000000, 0.0002963500000000 ] - [ 0.0019236500000000, -0.0018684400000000, 0.0028277000000000 ] - [ 0.0048016100000000, -0.0011981400000000, -0.0012170400000000 ] - [ -0.0030260200000000, -0.0157968200000000, 0.0199756600000000 ] - [ 0.0010604800000000, 0.0012302100000000, -0.0030575500000000 ] - [ 0.0004533400000000, -0.0010322900000000, 0.0002175800000000 ] - [ 0.0002835900000000, -0.0030029200000000, 0.0000741700000000 ] - [ 0.0037807900000000, 0.0049736800000000, -0.0011645900000000 ] - [ 0.0000313300000000, 0.0019099700000000, -0.0008527400000000 ] - [ 0.0009459200000000, -0.0012144000000000, 0.0007787100000000 ] - [ -0.0005324000000000, -0.0005128200000000, -0.0007166400000000 ] - [ 0.0004096900000000, 0.0012910600000000, 0.0000390000000000 ] - [ -0.0002416000000000, 0.0008519900000000, 0.0002050900000000 ] - [ -0.0015958700000000, -0.0015934200000000, -0.0023974800000000 ] - [ -0.0011844500000000, -0.0004034400000000, 0.0006830900000000 ] - [ -0.0018296500000000, -0.0011886700000000, 0.0000926300000000 ] - [ -0.0003851100000000, -0.0007116200000000, -0.0010503900000000 ] - [ -0.0001465700000000, 0.0002157900000000, 0.0002841600000000 ] - [ 0.0020546600000000, -0.0007923500000000, -0.0010841400000000 ] - [ 0.0006005700000000, -0.0014707200000000, 0.0003476400000000 ] - [ 0.0003363400000000, -0.0011493400000000, 0.0007590400000000 ] - [ 0.0011084000000000, 0.0017123200000000, 0.0007943600000000 ] - [ 0.0014649600000000, 0.0017155000000000, 0.0010671700000000 ] - [ 0.0012186900000000, -0.0016706800000000, -0.0005157400000000 ] - [ 0.0002404500000000, -0.0013056900000000, 0.0010556500000000 ] - [ 0.0010523700000000, 0.0001900000000000, 0.0000987000000000 ] - [ 0.0141404700000000, -0.0075474600000000, 0.0101856600000000 ] - [ 0.0002506700000000, 0.0000565800000000, -0.0004799800000000 ] - [ 0.0009839200000000, -0.0014489900000000, 0.0025535800000000 ] - [ -0.0008793200000000, 0.0021795700000000, -0.0000891100000000 ] - [ -0.0010678700000000, 0.0028994200000000, -0.0009924400000000 ] - [ -0.0008848100000000, -0.0032210400000000, -0.0005660500000000 ] - [ 0.0000505000000000, -0.0012178900000000, -0.0003344600000000 ] - [ 0.0003012600000000, -0.0019305800000000, -0.0082790700000000 ] - [ -0.0054147200000000, -0.0042127800000000, 0.0065159000000000 ] - [ -0.0021853300000000, -0.0095352300000000, -0.0003607700000000 ] - [ -0.0002713800000000, -0.0013529500000000, -0.0001608900000000 ]- atom: 39 displacement: [ -0.0037672900355800, 0.0000000000000000, 0.0092632351685477 ] forces: - [ 0.0020050600000000, -0.0008212200000000, -0.0012404700000000 ] - [ -0.0013885800000000, 0.0020170800000000, 0.0011540100000000 ] - [ 0.0023958900000000, 0.0000349200000000, -0.0037551200000000 ] - [ 0.0123136000000000, 0.0014759700000000, 0.0722166200000000 ] - [ -0.0000439700000000, 0.0005444400000000, 0.0022446300000000 ] - [ 0.0002244700000000, 0.0002896100000000, -0.0015896000000000 ] - [ -0.0075372800000000, 0.0036926700000000, 0.0105472200000000 ] - [ 0.0004552400000000, 0.0002743400000000, -0.0044822800000000 ] - [ -0.0016811900000000, 0.0003781100000000, -0.0013779800000000 ] - [ 0.0011325200000000, -0.0009597100000000, 0.0001303300000000 ] - [ -0.0006983300000000, 0.0003986100000000, -0.0002478100000000 ] - [ 0.0004109200000000, -0.0002034900000000, 0.0000625100000000 ] - [ 0.0001655200000000, -0.0012917000000000, 0.0028279900000000 ] - [ -0.0004998300000000, 0.0004482700000000, -0.0017448800000000 ] - [ -0.0004145600000000, 0.0009504800000000, 0.0013351200000000 ] - [ -0.0002913600000000, -0.0000737900000000, -0.0011887600000000 ] - [ 0.0030085900000000, 0.0045758700000000, 0.0039094200000000 ] - [ -0.0017292600000000, -0.0031782000000000, -0.0036143600000000 ] - [ -0.0000452600000000, 0.0044808000000000, -0.0090559000000000 ] - [ 0.0048964100000000, -0.0026042400000000, -0.0042529600000000 ] - [ 0.0007570600000000, -0.0000192000000000, -0.0018329700000000 ] - [ -0.0019720800000000, -0.0004866000000000, 0.0021125100000000 ] - [ 0.0002931500000000, -0.0297431800000000, 0.0472306500000000 ] - [ 0.0013955500000000, -0.0000668000000000, -0.0040319600000000 ] - [ -0.0012953500000000, -0.0001582800000000, 0.0044197200000000 ] - [ 0.0012749700000000, 0.0006663800000000, -0.0030543900000000 ] - [ 0.0000888500000000, -0.0007327100000000, -0.0009709400000000 ] - [ -0.0024421000000000, -0.0004431900000000, -0.0008339100000000 ] - [ -0.0045737400000000, -0.0023911200000000, -0.0042013800000000 ] - [ 0.0077619200000000, 0.0024204400000000, 0.0018607900000000 ] - [ 0.0010460800000000, 0.0003820100000000, 0.0016105100000000 ] - [ -0.0013371000000000, 0.0005667700000000, -0.0018069000000000 ] - [ -0.0010666400000000, -0.0010836600000000, 0.0005666600000000 ] - [ 0.0012851500000000, 0.0011964300000000, 0.0005156100000000 ] - [ 0.0006227800000000, -0.0011796600000000, -0.0031928600000000 ] - [ -0.0002944900000000, 0.0007775500000000, 0.0018148200000000 ] - [ -0.0011508400000000, 0.0005931000000000, 0.0031333200000000 ] - [ -0.0033211700000000, 0.0160943200000000, -0.0022375700000000 ] - [ -0.0021103500000000, 0.0453222100000000, -0.1421272800000000 ] - [ -0.0009720800000000, 0.0003094700000000, 0.0024509900000000 ] - [ -0.0013123900000000, -0.0031773800000000, 0.0008587700000000 ] - [ -0.0003317600000000, 0.0004836700000000, 0.0012505200000000 ] - [ 0.0068724500000000, -0.0037816400000000, -0.0045821200000000 ] - [ -0.0000251300000000, 0.0002116700000000, 0.0013313400000000 ] - [ 0.0023984300000000, -0.0009907700000000, 0.0026219800000000 ] - [ -0.0016780600000000, 0.0001521700000000, -0.0006572100000000 ] - [ -0.0013328800000000, -0.0221160300000000, 0.0152821800000000 ] - [ -0.0016902200000000, 0.0002362900000000, 0.0022330700000000 ] - [ -0.0000668700000000, -0.0002638500000000, 0.0009201900000000 ] - [ 0.0006335300000000, -0.0001912300000000, -0.0009385100000000 ] - [ -0.0070258300000000, -0.0022843800000000, 0.0009011600000000 ] - [ 0.0013417000000000, -0.0005741100000000, 0.0010617900000000 ] - [ -0.0000769400000000, -0.0003100900000000, 0.0005430300000000 ] - [ -0.0001269100000000, -0.0001268800000000, -0.0004237100000000 ] - [ -0.0015491500000000, -0.0001490500000000, -0.0017438700000000 ] - [ 0.0011245900000000, 0.0004311900000000, 0.0012376200000000 ] - [ 0.0017075900000000, 0.0022531900000000, -0.0006524800000000 ] - [ -0.0020982400000000, -0.0010804500000000, 0.0018571000000000 ] - [ -0.0000578000000000, -0.0016488800000000, -0.0024207000000000 ] - [ 0.0002604900000000, 0.0010266200000000, 0.0024477600000000 ] - [ 0.0001253900000000, 0.0003147500000000, 0.0008983700000000 ] - [ 0.0005654100000000, -0.0004140600000000, -0.0013703400000000 ] - [ -0.0005011300000000, 0.0001331300000000, -0.0006871100000000 ] - [ 0.0004856300000000, -0.0003497200000000, 0.0008696000000000 ] - [ -0.0000757000000000, 0.0002143100000000, 0.0002789400000000 ] - [ 0.0002134300000000, 0.0000900800000000, 0.0003917400000000 ] - [ -0.0007918100000000, 0.0005894600000000, -0.0009955700000000 ] - [ 0.0014600300000000, -0.0006390400000000, 0.0013245100000000 ] - [ -0.0004791600000000, 0.0002426000000000, 0.0014202700000000 ] - [ 0.0065848600000000, -0.0051953100000000, -0.0023075700000000 ] - [ -0.0001750200000000, 0.0000877700000000, -0.0004323700000000 ] - [ 0.0002223700000000, -0.0003393800000000, 0.0007897400000000 ] - [ 0.0015204700000000, -0.0004748300000000, 0.0022508300000000 ] - [ -0.0042152900000000, 0.0002878000000000, -0.0007075300000000 ] - [ 0.0003686000000000, 0.0000378500000000, -0.0011742400000000 ] - [ -0.0001401200000000, -0.0001036300000000, 0.0008044400000000 ] - [ -0.0012537200000000, 0.0042226200000000, 0.0074269100000000 ] - [ -0.0069417000000000, -0.0097187700000000, 0.0072855000000000 ] - [ 0.0005147500000000, 0.0006924100000000, -0.0026842800000000 ] - [ -0.0011220600000000, -0.0002312200000000, 0.0021870900000000 ]- atom: 39 displacement: [ 0.0037672900355800, 0.0000000000000000, -0.0092632351685477 ] forces: - [ -0.0020195800000000, 0.0009636600000000, 0.0012519200000000 ] - [ 0.0013702000000000, -0.0018730800000000, -0.0011345700000000 ] - [ -0.0024023300000000, -0.0002495700000000, 0.0037455300000000 ] - [ -0.0110907100000000, -0.0021415700000000, -0.0688287300000000 ] - [ 0.0000372100000000, -0.0003359100000000, -0.0022374000000000 ] - [ -0.0002323100000000, -0.0000759000000000, 0.0016064900000000 ] - [ 0.0079057200000000, -0.0042722700000000, -0.0105579000000000 ] - [ -0.0004534100000000, -0.0004061100000000, 0.0044536100000000 ] - [ 0.0016784100000000, -0.0002535900000000, 0.0013609000000000 ] - [ -0.0011360100000000, 0.0010900300000000, -0.0001116400000000 ] - [ 0.0007070700000000, -0.0006047300000000, 0.0002272800000000 ] - [ -0.0004067700000000, -0.0000033200000000, -0.0000738400000000 ] - [ -0.0001954600000000, 0.0014810900000000, -0.0028002700000000 ] - [ 0.0004954800000000, -0.0002404400000000, 0.0017619600000000 ] - [ 0.0004037200000000, -0.0010683500000000, -0.0013438200000000 ] - [ 0.0002976100000000, -0.0000639200000000, 0.0011737100000000 ] - [ -0.0026913100000000, -0.0043134200000000, -0.0036399700000000 ] - [ 0.0020325200000000, 0.0034340000000000, 0.0038923000000000 ] - [ -0.0002594000000000, -0.0047464700000000, 0.0087630500000000 ] - [ -0.0052375000000000, 0.0023228000000000, 0.0040249200000000 ] - [ -0.0004572000000000, -0.0002614700000000, 0.0021171500000000 ] - [ 0.0022818600000000, 0.0002108000000000, -0.0017984200000000 ] - [ -0.0005129300000000, 0.0292326500000000, -0.0467697700000000 ] - [ -0.0017021300000000, 0.0003396700000000, 0.0037380500000000 ] - [ 0.0016041500000000, 0.0004459000000000, -0.0041251300000000 ] - [ -0.0009577700000000, -0.0003802600000000, 0.0033478400000000 ] - [ -0.0004078100000000, 0.0004501600000000, 0.0006716000000000 ] - [ 0.0021667800000000, 0.0001712200000000, 0.0005552100000000 ] - [ 0.0049110200000000, 0.0021323600000000, 0.0045091700000000 ] - [ -0.0074142000000000, -0.0026917600000000, -0.0015599500000000 ] - [ -0.0013577200000000, -0.0001013500000000, -0.0019040400000000 ] - [ 0.0010195700000000, -0.0002864200000000, 0.0015186300000000 ] - [ 0.0011608000000000, 0.0012226800000000, -0.0004056900000000 ] - [ -0.0011885700000000, -0.0010504600000000, -0.0003606800000000 ] - [ -0.0005506700000000, 0.0010321800000000, 0.0033476900000000 ] - [ 0.0003880200000000, -0.0009089400000000, -0.0016517300000000 ] - [ 0.0010579200000000, -0.0004551900000000, -0.0032918200000000 ] - [ 0.0032979400000000, -0.0159325900000000, 0.0019941700000000 ] - [ -0.0000186400000000, -0.0433773800000000, 0.1381023900000000 ] - [ 0.0006471200000000, -0.0000182700000000, -0.0024026100000000 ] - [ 0.0009908200000000, 0.0028999600000000, -0.0008104600000000 ] - [ 0.0000072700000000, -0.0007847600000000, -0.0012169200000000 ] - [ -0.0061050800000000, 0.0038649000000000, 0.0048989800000000 ] - [ 0.0007211800000000, -0.0000580000000000, -0.0011008000000000 ] - [ -0.0017101400000000, 0.0008384600000000, -0.0023894000000000 ] - [ 0.0023884100000000, -0.0003044900000000, 0.0008834400000000 ] - [ 0.0012697200000000, 0.0222442900000000, -0.0155360600000000 ] - [ 0.0015949300000000, -0.0003577100000000, -0.0023990300000000 ] - [ 0.0003976100000000, -0.0000288000000000, -0.0009654900000000 ] - [ -0.0003093900000000, -0.0000994500000000, 0.0008862800000000 ] - [ 0.0074126700000000, 0.0025856100000000, -0.0009548400000000 ] - [ -0.0009915700000000, 0.0008359000000000, -0.0011008400000000 ] - [ -0.0006093900000000, 0.0001533400000000, -0.0007703400000000 ] - [ -0.0005707900000000, -0.0000228700000000, 0.0001842400000000 ] - [ 0.0008547500000000, 0.0003041900000000, 0.0015118400000000 ] - [ -0.0018200500000000, -0.0002746100000000, -0.0014699200000000 ] - [ -0.0016265900000000, -0.0021273300000000, 0.0008184200000000 ] - [ 0.0021790600000000, 0.0012139400000000, -0.0016966900000000 ] - [ 0.0001461700000000, 0.0015055000000000, 0.0025681700000000 ] - [ -0.0001737100000000, -0.0011657700000000, -0.0022937400000000 ] - [ -0.0002169000000000, -0.0001802500000000, -0.0010552900000000 ] - [ -0.0006615000000000, 0.0005490800000000, 0.0012113400000000 ] - [ 0.0001763900000000, 0.0001540700000000, 0.0007383700000000 ] - [ -0.0008080400000000, 0.0006348700000000, -0.0008204000000000 ] - [ -0.0002391100000000, -0.0004929700000000, -0.0002209300000000 ] - [ -0.0005396800000000, -0.0003792600000000, -0.0003473200000000 ] - [ 0.0014877400000000, -0.0004328000000000, 0.0012408400000000 ] - [ -0.0007551200000000, 0.0007865700000000, -0.0010907900000000 ] - [ 0.0011840700000000, -0.0003924700000000, -0.0011830100000000 ] - [ -0.0058846500000000, 0.0050291800000000, 0.0025123200000000 ] - [ 0.0000836500000000, -0.0002239000000000, 0.0002760100000000 ] - [ -0.0003168800000000, 0.0002053000000000, -0.0009538000000000 ] - [ -0.0012072700000000, 0.0001933900000000, -0.0023076400000000 ] - [ 0.0044969600000000, -0.0005660500000000, 0.0006505300000000 ] - [ -0.0000444100000000, 0.0002432800000000, 0.0011253000000000 ] - [ 0.0004600400000000, 0.0003855200000000, -0.0008576500000000 ] - [ 0.0005758800000000, -0.0044233800000000, -0.0077237400000000 ] - [ 0.0061794100000000, 0.0094387800000000, -0.0074280900000000 ] - [ -0.0012093700000000, -0.0005437700000000, 0.0024467300000000 ] - [ 0.0004222200000000, 0.0003760600000000, -0.0024252400000000 ]- atom: 43 displacement: [ 0.0099999310410868, 0.0000000000000000, 0.0000371372253818 ] forces: - [ -0.0024427100000000, -0.0005892200000000, 0.0007305300000000 ] - [ 0.0000057400000000, -0.0000845500000000, -0.0008680300000000 ] - [ -0.0026657200000000, 0.0010119500000000, 0.0007542400000000 ] - [ -0.0007823100000000, 0.0025432700000000, -0.0061578500000000 ] - [ -0.0018044400000000, -0.0021256900000000, -0.0007209800000000 ] - [ -0.0006067600000000, -0.0000255300000000, -0.0012841800000000 ] - [ -0.0042601400000000, 0.0038144900000000, 0.0017391300000000 ] - [ -0.0004078700000000, 0.0003267000000000, -0.0012011700000000 ] - [ 0.0098155300000000, 0.0014330100000000, 0.0097129000000000 ] - [ -0.0007776900000000, 0.0004396000000000, 0.0041484900000000 ] - [ 0.0040762900000000, 0.0013185500000000, -0.0011905300000000 ] - [ -0.0005180500000000, 0.0004187300000000, 0.0012172400000000 ] - [ 0.0218922000000000, 0.0177687100000000, -0.0065689600000000 ] - [ 0.0007261100000000, -0.0001969400000000, 0.0006549800000000 ] - [ 0.0002644500000000, 0.0072825800000000, 0.0033403200000000 ] - [ 0.0008741000000000, -0.0001827800000000, 0.0009263100000000 ] - [ -0.0117023200000000, 0.0002243300000000, -0.0029738000000000 ] - [ -0.0005403100000000, -0.0003229200000000, -0.0035246200000000 ] - [ 0.0011844200000000, -0.0121563800000000, 0.0165860400000000 ] - [ 0.0134858000000000, -0.0047287300000000, -0.0077288300000000 ] - [ -0.0085589900000000, -0.0009307400000000, -0.0023220200000000 ] - [ -0.0032494100000000, -0.0000586200000000, -0.0010938700000000 ] - [ 0.1979767600000000, 0.0012579900000000, 0.0654226400000000 ] - [ 0.0007678400000000, 0.0020010700000000, 0.0017219200000000 ] - [ 0.0034813200000000, 0.0007470200000000, 0.0008435400000000 ] - [ 0.0004628200000000, -0.0000338500000000, 0.0013111300000000 ] - [ -0.0025045600000000, -0.0079062000000000, -0.0036548800000000 ] - [ -0.0037311900000000, -0.0004898000000000, -0.0005662900000000 ] - [ 0.0020970000000000, 0.0014294500000000, 0.0011754800000000 ] - [ 0.0042979400000000, -0.0038378100000000, 0.0017737500000000 ] - [ -0.0033773300000000, 0.0002569500000000, 0.0006383700000000 ] - [ -0.0006186900000000, -0.0001177400000000, -0.0021223400000000 ] - [ 0.0044059600000000, 0.0005474400000000, -0.0001349200000000 ] - [ 0.0010342400000000, -0.0001255900000000, 0.0017771600000000 ] - [ 0.0047878200000000, -0.0005567400000000, -0.0000840700000000 ] - [ 0.0011025300000000, 0.0007586200000000, 0.0023582200000000 ] - [ 0.0010405200000000, -0.0000735100000000, -0.0038870400000000 ] - [ 0.0026730800000000, 0.0091785800000000, 0.0194475800000000 ] - [ 0.0142140100000000, -0.0115965700000000, 0.0129210200000000 ] - [ 0.0001937900000000, -0.0005047800000000, -0.0002157300000000 ] - [ 0.0011546400000000, 0.0043358700000000, -0.0016355300000000 ] - [ -0.0014158700000000, 0.0014451700000000, 0.0017604700000000 ] - [ -0.3046610300000000, -0.0334072000000000, -0.0935446400000000 ] - [ -0.0004306700000000, -0.0003631300000000, -0.0011594000000000 ] - [ -0.0044357000000000, 0.0012632500000000, -0.0035217400000000 ] - [ -0.0043842700000000, -0.0018169500000000, -0.0065621500000000 ] - [ 0.0307976600000000, 0.0132060500000000, -0.0133231600000000 ] - [ -0.0018156300000000, -0.0002908200000000, 0.0011934200000000 ] - [ 0.0028260600000000, -0.0014508200000000, 0.0013347500000000 ] - [ 0.0013387800000000, 0.0000329600000000, 0.0006818200000000 ] - [ 0.0043530400000000, 0.0009109000000000, 0.0003581800000000 ] - [ 0.0006198700000000, 0.0002672500000000, 0.0017461000000000 ] - [ 0.0108063700000000, -0.0088294400000000, 0.0096827700000000 ] - [ 0.0010079100000000, -0.0003797700000000, -0.0002007700000000 ] - [ 0.0132497600000000, -0.0004368200000000, -0.0030389700000000 ] - [ -0.0011426400000000, 0.0001447500000000, 0.0007959200000000 ] - [ -0.0015716200000000, -0.0005182600000000, 0.0001459800000000 ] - [ -0.0001322100000000, 0.0012076200000000, -0.0011569900000000 ] - [ -0.0013541300000000, 0.0007014400000000, 0.0000601400000000 ] - [ -0.0001589500000000, -0.0004173900000000, -0.0005189100000000 ] - [ -0.0007187600000000, 0.0019755300000000, 0.0023077500000000 ] - [ 0.0015230800000000, -0.0000147700000000, -0.0009176300000000 ] - [ 0.0008108800000000, -0.0007198400000000, -0.0008049800000000 ] - [ -0.0008237100000000, 0.0002585600000000, 0.0009686000000000 ] - [ 0.0105170600000000, 0.0135789000000000, 0.0110673000000000 ] - [ 0.0008875700000000, 0.0005496900000000, -0.0004273400000000 ] - [ 0.0025774900000000, 0.0001950500000000, 0.0002094600000000 ] - [ 0.0008919400000000, 0.0001963900000000, 0.0011300500000000 ] - [ 0.0035671800000000, 0.0011316000000000, 0.0016701500000000 ] - [ 0.0035726400000000, -0.0019608400000000, 0.0017264400000000 ] - [ 0.0012181000000000, 0.0022359300000000, -0.0008785200000000 ] - [ 0.0003639600000000, -0.0002260000000000, 0.0007016500000000 ] - [ -0.0019391200000000, -0.0007356300000000, -0.0018168500000000 ] - [ -0.0018562500000000, 0.0049021300000000, -0.0079387500000000 ] - [ -0.0032487100000000, -0.0016984200000000, -0.0005038500000000 ] - [ 0.0000761800000000, 0.0002316200000000, -0.0008963000000000 ] - [ -0.0000426600000000, -0.0007338400000000, -0.0013656000000000 ] - [ -0.0026066100000000, -0.0006543000000000, 0.0004058800000000 ] - [ -0.0016785500000000, -0.0004690000000000, -0.0003725700000000 ] - [ -0.0000548900000000, 0.0002382500000000, -0.0002630900000000 ]- atom: 43 displacement: [ -0.0099999310410868, 0.0000000000000000, -0.0000371372253818 ] forces: - [ 0.0024300200000000, 0.0007176100000000, -0.0007112400000000 ] - [ -0.0000091200000000, 0.0002193000000000, 0.0008797700000000 ] - [ 0.0026628700000000, -0.0012042300000000, -0.0007561000000000 ] - [ 0.0007866500000000, -0.0027378500000000, 0.0061134700000000 ] - [ 0.0017920000000000, 0.0023099200000000, 0.0007291200000000 ] - [ 0.0005999200000000, 0.0002290600000000, 0.0012992100000000 ] - [ 0.0042515300000000, -0.0039258000000000, -0.0017438900000000 ] - [ 0.0004141600000000, -0.0004613400000000, 0.0011845700000000 ] - [ -0.0097579900000000, -0.0012858700000000, -0.0096492700000000 ] - [ 0.0007485500000000, -0.0002905300000000, -0.0041419000000000 ] - [ -0.0040883200000000, -0.0015120100000000, 0.0011626700000000 ] - [ 0.0005149000000000, -0.0006256500000000, -0.0012313200000000 ] - [ -0.0229003500000000, -0.0187863200000000, 0.0070790900000000 ] - [ -0.0007383200000000, 0.0004087500000000, -0.0006617100000000 ] - [ -0.0004455800000000, -0.0072450200000000, -0.0032990400000000 ] - [ -0.0008734800000000, 0.0000485700000000, -0.0009558500000000 ] - [ 0.0120262300000000, 0.0000309300000000, 0.0032756700000000 ] - [ 0.0008688500000000, 0.0005745500000000, 0.0038088200000000 ] - [ -0.0014524200000000, 0.0118049200000000, -0.0167226300000000 ] - [ -0.0137743700000000, 0.0044627800000000, 0.0074137100000000 ] - [ 0.0088913300000000, 0.0006813400000000, 0.0026239000000000 ] - [ 0.0035844300000000, -0.0002011600000000, 0.0013675900000000 ] - [ -0.1864865800000000, -0.0009041100000000, -0.0599934600000000 ] - [ -0.0011008000000000, -0.0017364900000000, -0.0020028500000000 ] - [ -0.0031057600000000, -0.0004921600000000, -0.0005262400000000 ] - [ -0.0001010200000000, 0.0002785900000000, -0.0010139000000000 ] - [ 0.0021358600000000, 0.0076222400000000, 0.0033397100000000 ] - [ 0.0033644800000000, 0.0002395900000000, 0.0002634300000000 ] - [ -0.0017124000000000, -0.0017082100000000, -0.0008531500000000 ] - [ -0.0039145700000000, 0.0035499300000000, -0.0014603400000000 ] - [ 0.0030126200000000, -0.0000072300000000, -0.0009374100000000 ] - [ 0.0002625700000000, 0.0003662800000000, 0.0018172300000000 ] - [ -0.0043124800000000, -0.0003953300000000, 0.0002825900000000 ] - [ -0.0009565200000000, 0.0002692000000000, -0.0016084800000000 ] - [ -0.0047172500000000, 0.0004194500000000, 0.0002578700000000 ] - [ -0.0010237400000000, -0.0009096500000000, -0.0022041000000000 ] - [ -0.0011184800000000, 0.0002219600000000, 0.0036919600000000 ] - [ -0.0027296500000000, -0.0089297500000000, -0.0194166600000000 ] - [ -0.0143898000000000, 0.0117256100000000, -0.0126897600000000 ] - [ -0.0005295400000000, 0.0008028600000000, 0.0002780500000000 ] - [ -0.0014879300000000, -0.0045950500000000, 0.0016791200000000 ] - [ 0.0010790200000000, -0.0017359300000000, -0.0016863100000000 ] - [ 0.2941809400000000, 0.0343996300000000, 0.0874135400000000 ] - [ 0.0011286300000000, 0.0004878900000000, 0.0014002600000000 ] - [ 0.0050636300000000, -0.0014410400000000, 0.0037836300000000 ] - [ 0.0050937700000000, 0.0016794700000000, 0.0067968700000000 ] - [ -0.0302165900000000, -0.0131210400000000, 0.0129422000000000 ] - [ 0.0017295400000000, 0.0001408800000000, -0.0013446200000000 ] - [ -0.0024979200000000, 0.0011559100000000, -0.0014057500000000 ] - [ -0.0010055100000000, -0.0003286700000000, -0.0007410600000000 ] - [ -0.0040146000000000, -0.0006211000000000, -0.0004303000000000 ] - [ -0.0002859800000000, 0.0000342000000000, -0.0018041500000000 ] - [ -0.0115610200000000, 0.0088026900000000, -0.0100406000000000 ] - [ -0.0017090000000000, 0.0002521400000000, -0.0000353700000000 ] - [ -0.0141090400000000, 0.0005610000000000, 0.0028680600000000 ] - [ 0.0004489400000000, -0.0000158400000000, -0.0010435700000000 ] - [ 0.0016330300000000, 0.0006705600000000, 0.0000088500000000 ] - [ 0.0002031100000000, -0.0010526600000000, 0.0013059900000000 ] - [ 0.0014204400000000, -0.0008426800000000, 0.0000931300000000 ] - [ 0.0002235400000000, 0.0002879000000000, 0.0006804100000000 ] - [ 0.0006496100000000, -0.0018300600000000, -0.0024638900000000 ] - [ -0.0015898900000000, 0.0001607500000000, 0.0007598100000000 ] - [ -0.0011265800000000, 0.0010131700000000, 0.0008667900000000 ] - [ 0.0004971800000000, 0.0000427400000000, -0.0009011500000000 ] - [ -0.0108894600000000, -0.0139726600000000, -0.0110887400000000 ] - [ -0.0012112500000000, -0.0008519400000000, 0.0004997700000000 ] - [ -0.0018619400000000, -0.0000618500000000, 0.0000357600000000 ] - [ -0.0001818000000000, -0.0000650200000000, -0.0008820900000000 ] - [ -0.0028560700000000, -0.0012620300000000, -0.0014236900000000 ] - [ -0.0028511000000000, 0.0018183200000000, -0.0014729900000000 ] - [ -0.0012861000000000, -0.0023797000000000, 0.0007207400000000 ] - [ -0.0004353800000000, 0.0000798900000000, -0.0008549100000000 ] - [ 0.0022116600000000, 0.0004972100000000, 0.0017896900000000 ] - [ 0.0021930900000000, -0.0051812600000000, 0.0078215000000000 ] - [ 0.0035662600000000, 0.0019617300000000, 0.0004356000000000 ] - [ 0.0002521600000000, 0.0000711100000000, 0.0008322200000000 ] - [ -0.0006807800000000, 0.0006022800000000, 0.0011069300000000 ] - [ 0.0018807400000000, 0.0005199600000000, -0.0006484600000000 ] - [ 0.0009547700000000, 0.0005985900000000, 0.0001235800000000 ] - [ -0.0006605400000000, -0.0001042900000000, 0.0000140400000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001824900000000, -0.0015404800000000, 0.0000522200000000 ] - [ -0.0003197300000000, -0.0015952800000000, -0.0000195300000000 ] - [ -0.0005034400000000, 0.0008334100000000, -0.0002198400000000 ] - [ 0.0002412400000000, -0.0002712000000000, 0.0031772000000000 ] - [ -0.0006644500000000, -0.0010768500000000, -0.0002406600000000 ] - [ -0.0001208400000000, -0.0008369300000000, -0.0001732200000000 ] - [ 0.0017901500000000, -0.0024333600000000, -0.0009642900000000 ] - [ -0.0001222700000000, -0.0001347800000000, 0.0000041500000000 ] - [ 0.0017735100000000, 0.0070658600000000, 0.0066468700000000 ] - [ -0.0005012000000000, 0.0035470800000000, 0.0005546000000000 ] - [ 0.0001627100000000, -0.0028963500000000, 0.0031201500000000 ] - [ 0.0014797300000000, -0.0015027200000000, -0.0007721700000000 ] - [ 0.0139486600000000, 0.0222408800000000, -0.0071292300000000 ] - [ -0.0003236600000000, 0.0014015000000000, -0.0009218400000000 ] - [ 0.0080690700000000, -0.0018292100000000, -0.0019895500000000 ] - [ 0.0003971600000000, 0.0002558600000000, 0.0011906700000000 ] - [ -0.0006452400000000, 0.0023609900000000, -0.0005207900000000 ] - [ -0.0002911300000000, 0.0021934900000000, 0.0002693700000000 ] - [ -0.0031609200000000, -0.0021289200000000, 0.0023554400000000 ] - [ 0.0001415900000000, -0.0015343500000000, -0.0062172100000000 ] - [ 0.0048181000000000, 0.0011147200000000, 0.0016415500000000 ] - [ -0.0005429300000000, 0.0002660100000000, 0.0003501100000000 ] - [ 0.0006992800000000, 0.0348268100000000, 0.0000242700000000 ] - [ 0.0007369700000000, 0.0025084300000000, -0.0000972500000000 ] - [ -0.0011130500000000, -0.0074925200000000, -0.0014095600000000 ] - [ 0.0003007700000000, -0.0020005700000000, 0.0002832000000000 ] - [ -0.0016374800000000, -0.0077003100000000, -0.0019645700000000 ] - [ 0.0003820500000000, -0.0005375900000000, 0.0004211900000000 ] - [ 0.0015030800000000, -0.0031808300000000, -0.0003780400000000 ] - [ 0.0017714000000000, -0.0061806900000000, 0.0015325000000000 ] - [ -0.0003769600000000, -0.0028431500000000, 0.0005128100000000 ] - [ -0.0000941600000000, -0.0021701900000000, -0.0004214500000000 ] - [ -0.0005277000000000, -0.0010178700000000, 0.0008692500000000 ] - [ 0.0004756900000000, -0.0005291800000000, 0.0006136000000000 ] - [ 0.0004197400000000, -0.0009626900000000, -0.0000249600000000 ] - [ -0.0002384000000000, -0.0014850100000000, -0.0010517800000000 ] - [ 0.0005771400000000, -0.0006122700000000, -0.0011475200000000 ] - [ 0.0075381300000000, -0.0002099800000000, 0.0131154900000000 ] - [ -0.0136819000000000, 0.0027631800000000, -0.0096015400000000 ] - [ -0.0000838600000000, -0.0008869900000000, 0.0001910100000000 ] - [ 0.0007227300000000, 0.0009817900000000, 0.0001302600000000 ] - [ 0.0005155000000000, 0.0016641800000000, 0.0012717600000000 ] - [ -0.0322868900000000, -0.0730247500000000, 0.0008570400000000 ] - [ -0.0000904400000000, -0.0014140700000000, -0.0000995200000000 ] - [ 0.0021061800000000, 0.0011206300000000, -0.0038137000000000 ] - [ -0.0010440500000000, 0.0011294100000000, 0.0077200700000000 ] - [ 0.0097688500000000, -0.0045738700000000, -0.0026088600000000 ] - [ -0.0003413200000000, -0.0015186200000000, 0.0017066900000000 ] - [ -0.0010210900000000, 0.0010106100000000, -0.0007431100000000 ] - [ 0.0004233100000000, 0.0003046600000000, 0.0000360600000000 ] - [ -0.0000085100000000, -0.0010894200000000, 0.0001640300000000 ] - [ 0.0000255100000000, -0.0006510200000000, -0.0004503500000000 ] - [ -0.0091635000000000, 0.0019613300000000, -0.0078201400000000 ] - [ -0.0006527300000000, -0.0004413600000000, -0.0000583600000000 ] - [ 0.0001624700000000, -0.0038190900000000, -0.0001889000000000 ] - [ -0.0004124900000000, -0.0015009500000000, -0.0004581600000000 ] - [ 0.0000547800000000, 0.0042416400000000, -0.0005094000000000 ] - [ 0.0004770000000000, 0.0020805800000000, -0.0013958400000000 ] - [ -0.0005094400000000, 0.0027195900000000, 0.0013106000000000 ] - [ -0.0002632600000000, 0.0014268600000000, 0.0006472600000000 ] - [ -0.0004624300000000, 0.0020828900000000, 0.0014195700000000 ] - [ 0.0000414000000000, 0.0012217100000000, 0.0000628300000000 ] - [ -0.0013909100000000, 0.0018844400000000, 0.0000657800000000 ] - [ -0.0006114800000000, 0.0015112700000000, -0.0009443000000000 ] - [ 0.0092326500000000, 0.0073199500000000, 0.0093259000000000 ] - [ 0.0000987800000000, -0.0003929600000000, -0.0002232000000000 ] - [ 0.0004613500000000, 0.0010890000000000, 0.0000446600000000 ] - [ 0.0004656000000000, 0.0010412400000000, 0.0001621200000000 ] - [ 0.0022158100000000, 0.0013446200000000, 0.0010636000000000 ] - [ -0.0008611600000000, 0.0013479000000000, -0.0006114700000000 ] - [ 0.0004079600000000, 0.0025410100000000, -0.0009162500000000 ] - [ -0.0000493400000000, 0.0006843000000000, -0.0005457600000000 ] - [ -0.0019589400000000, 0.0017394100000000, 0.0037796800000000 ] - [ 0.0016958200000000, 0.0040314800000000, -0.0096865400000000 ] - [ 0.0020297000000000, 0.0097534400000000, 0.0000705800000000 ] - [ 0.0003462900000000, 0.0015580800000000, 0.0003924700000000 ] - [ -0.0010014700000000, 0.0005930600000000, 0.0001439200000000 ] - [ -0.0009154500000000, 0.0012218400000000, -0.0010402200000000 ] - [ 0.0002050500000000, 0.0019660800000000, 0.0002205600000000 ] - [ -0.0005062100000000, 0.0010651700000000, -0.0001419900000000 ]- atom: 43 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001823300000000, 0.0016804000000000, -0.0000389900000000 ] - [ 0.0003115500000000, 0.0017336200000000, 0.0000333900000000 ] - [ 0.0005148400000000, -0.0010475600000000, 0.0002009400000000 ] - [ -0.0002310400000000, 0.0000582400000000, -0.0031759700000000 ] - [ 0.0006584000000000, 0.0012981000000000, 0.0002587600000000 ] - [ 0.0001168200000000, 0.0010486400000000, 0.0001898800000000 ] - [ -0.0017785300000000, 0.0022853900000000, 0.0009444500000000 ] - [ 0.0001295200000000, -0.0000000800000000, -0.0000170000000000 ] - [ -0.0017794600000000, -0.0068395400000000, -0.0063739500000000 ] - [ 0.0005009900000000, -0.0034117900000000, -0.0005379900000000 ] - [ -0.0001594100000000, 0.0026891100000000, -0.0031066700000000 ] - [ -0.0014687700000000, 0.0012935100000000, 0.0007550100000000 ] - [ -0.0149889300000000, -0.0227198200000000, 0.0075166700000000 ] - [ 0.0003169900000000, -0.0011916200000000, 0.0009358200000000 ] - [ -0.0082342000000000, 0.0019304200000000, 0.0020437700000000 ] - [ -0.0003926700000000, -0.0003890200000000, -0.0012076500000000 ] - [ 0.0009719600000000, -0.0020855300000000, 0.0008059400000000 ] - [ 0.0006061200000000, -0.0019160800000000, 0.0000324400000000 ] - [ 0.0028302400000000, 0.0019102400000000, -0.0027141800000000 ] - [ -0.0005078900000000, 0.0012770900000000, 0.0059601800000000 ] - [ -0.0044804900000000, -0.0013914200000000, -0.0013523500000000 ] - [ 0.0008657200000000, -0.0005374500000000, -0.0000477000000000 ] - [ -0.0022084300000000, -0.0345581100000000, -0.0007181300000000 ] - [ -0.0010537400000000, -0.0022379200000000, -0.0002042900000000 ] - [ 0.0014067700000000, 0.0077588300000000, 0.0016697800000000 ] - [ 0.0000102100000000, 0.0022805300000000, 0.0000067100000000 ] - [ 0.0013338100000000, 0.0074393600000000, 0.0016762000000000 ] - [ -0.0006889600000000, 0.0002607700000000, -0.0007104900000000 ] - [ -0.0012114900000000, 0.0028958400000000, 0.0007000100000000 ] - [ -0.0014608200000000, 0.0059021200000000, -0.0012495500000000 ] - [ 0.0000723600000000, 0.0031197900000000, -0.0008089600000000 ] - [ -0.0002186000000000, 0.0024486700000000, 0.0001380200000000 ] - [ 0.0006016000000000, 0.0011499800000000, -0.0007058300000000 ] - [ -0.0003884700000000, 0.0006673500000000, -0.0004636300000000 ] - [ -0.0003375200000000, 0.0008261400000000, 0.0001753300000000 ] - [ 0.0003221400000000, 0.0013474000000000, 0.0012008700000000 ] - [ -0.0006693300000000, 0.0007499900000000, 0.0010070600000000 ] - [ -0.0075832100000000, 0.0003031600000000, -0.0132340300000000 ] - [ 0.0134457700000000, -0.0024729700000000, 0.0097138600000000 ] - [ -0.0002367100000000, 0.0011755800000000, -0.0001328700000000 ] - [ -0.0010436400000000, -0.0012885600000000, -0.0000670300000000 ] - [ -0.0008297800000000, -0.0019539700000000, -0.0012204000000000 ] - [ 0.0355432300000000, 0.0734874500000000, -0.0009534100000000 ] - [ 0.0007830200000000, 0.0015638700000000, 0.0003391800000000 ] - [ -0.0013965700000000, -0.0012812000000000, 0.0040256800000000 ] - [ 0.0017402900000000, -0.0012723700000000, -0.0074131400000000 ] - [ -0.0099317400000000, 0.0043240300000000, 0.0024807500000000 ] - [ 0.0002580300000000, 0.0013832400000000, -0.0018643500000000 ] - [ 0.0013335800000000, -0.0012912700000000, 0.0006853100000000 ] - [ -0.0001059800000000, -0.0005928500000000, -0.0000956200000000 ] - [ 0.0003214400000000, 0.0013782700000000, -0.0002186600000000 ] - [ 0.0002932700000000, 0.0009369900000000, 0.0003906900000000 ] - [ 0.0083897300000000, -0.0020861800000000, 0.0075026800000000 ] - [ -0.0000436300000000, 0.0002956800000000, -0.0001744800000000 ] - [ -0.0008566600000000, 0.0039533600000000, -0.0000395300000000 ] - [ -0.0002793600000000, 0.0016532100000000, 0.0002078800000000 ] - [ 0.0000496800000000, -0.0041088300000000, 0.0006516100000000 ] - [ -0.0003894300000000, -0.0019460900000000, 0.0015544200000000 ] - [ 0.0005965200000000, -0.0028464400000000, -0.0011406500000000 ] - [ 0.0003546600000000, -0.0015593100000000, -0.0004943300000000 ] - [ 0.0003744700000000, -0.0019504000000000, -0.0015822100000000 ] - [ -0.0001333400000000, -0.0010838400000000, -0.0002175500000000 ] - [ 0.0010734900000000, -0.0016047100000000, -0.0000080000000000 ] - [ 0.0002966000000000, -0.0012302300000000, 0.0009944100000000 ] - [ -0.0096620000000000, -0.0076317900000000, -0.0093684400000000 ] - [ -0.0004212600000000, 0.0001076400000000, 0.0002784200000000 ] - [ 0.0002259100000000, -0.0009437800000000, 0.0001907300000000 ] - [ 0.0002251500000000, -0.0008952200000000, 0.0000692600000000 ] - [ -0.0015342000000000, -0.0014933300000000, -0.0008317000000000 ] - [ 0.0015482100000000, -0.0014896400000000, 0.0008429400000000 ] - [ -0.0005023800000000, -0.0026765500000000, 0.0007640300000000 ] - [ -0.0000395300000000, -0.0008180600000000, 0.0003863200000000 ] - [ 0.0022826100000000, -0.0020048900000000, -0.0038560900000000 ] - [ -0.0013962000000000, -0.0043120000000000, 0.0097089300000000 ] - [ -0.0016888400000000, -0.0093433000000000, -0.0001347100000000 ] - [ -0.0000305000000000, -0.0012754200000000, -0.0004468300000000 ] - [ 0.0003156500000000, -0.0007345600000000, -0.0003772700000000 ] - [ 0.0002287000000000, -0.0013636600000000, 0.0008057800000000 ] - [ -0.0008829700000000, -0.0018171700000000, -0.0004479500000000 ] - [ -0.0001857200000000, -0.0009194900000000, -0.0000916300000000 ]- atom: 43 displacement: [ -0.0037672900355800, 0.0000000000000000, 0.0092632351685477 ] forces: - [ 0.0008184300000000, 0.0006249200000000, -0.0001525600000000 ] - [ -0.0006863300000000, -0.0003978000000000, 0.0000221700000000 ] - [ 0.0009022400000000, -0.0003888600000000, 0.0000797200000000 ] - [ -0.0009838900000000, 0.0003473800000000, -0.0008474400000000 ] - [ 0.0000841200000000, 0.0008432000000000, 0.0021198500000000 ] - [ -0.0001459200000000, -0.0001479300000000, -0.0015925900000000 ] - [ -0.0004950100000000, 0.0006827900000000, 0.0013599400000000 ] - [ 0.0000167000000000, -0.0001613200000000, -0.0010999500000000 ] - [ 0.0014497900000000, 0.0029870200000000, 0.0398581500000000 ] - [ 0.0030498300000000, -0.0001789800000000, -0.0035781900000000 ] - [ -0.0018489300000000, 0.0029455700000000, 0.0008698900000000 ] - [ 0.0019780300000000, -0.0018115700000000, -0.0012174400000000 ] - [ -0.0138653800000000, -0.0133275500000000, 0.0103732100000000 ] - [ -0.0003675600000000, 0.0007993000000000, -0.0038260400000000 ] - [ 0.0021338200000000, -0.0039371900000000, 0.0055878000000000 ] - [ -0.0002974100000000, 0.0003716900000000, -0.0038840300000000 ] - [ 0.0053236400000000, -0.0004663300000000, 0.0046407600000000 ] - [ -0.0015657500000000, 0.0003738300000000, -0.0022772300000000 ] - [ 0.0052668700000000, 0.0053220000000000, -0.0052448900000000 ] - [ -0.0004272800000000, -0.0029974200000000, -0.0082103400000000 ] - [ -0.0013638100000000, -0.0007549100000000, -0.0007425000000000 ] - [ -0.0006474600000000, -0.0004116500000000, -0.0005644800000000 ] - [ -0.0135903300000000, 0.0003416500000000, 0.0353300300000000 ] - [ 0.0014064800000000, -0.0001809200000000, -0.0047030000000000 ] - [ -0.0006817400000000, 0.0000693100000000, 0.0028520000000000 ] - [ 0.0011517700000000, 0.0001946200000000, -0.0029380100000000 ] - [ -0.0005102600000000, -0.0013812900000000, -0.0002579600000000 ] - [ 0.0002724100000000, 0.0000344100000000, -0.0011132500000000 ] - [ 0.0018831600000000, -0.0058535800000000, 0.0032372800000000 ] - [ -0.0023485700000000, 0.0060946300000000, -0.0020703200000000 ] - [ 0.0005439200000000, -0.0002635600000000, 0.0016682000000000 ] - [ -0.0008394100000000, 0.0007291500000000, -0.0016782000000000 ] - [ -0.0007441000000000, 0.0008685700000000, -0.0014034400000000 ] - [ 0.0006247400000000, -0.0004152400000000, 0.0015657400000000 ] - [ -0.0010094300000000, 0.0002337100000000, -0.0006480400000000 ] - [ 0.0003182600000000, 0.0000183000000000, 0.0007815600000000 ] - [ -0.0020430400000000, 0.0009701700000000, 0.0029459300000000 ] - [ 0.0127775400000000, 0.0081246500000000, 0.0088731900000000 ] - [ 0.0053536600000000, -0.0025563600000000, -0.0051191400000000 ] - [ -0.0006686100000000, 0.0002185700000000, 0.0012001200000000 ] - [ -0.0017608000000000, -0.0030615000000000, -0.0005551300000000 ] - [ 0.0006578800000000, 0.0017788300000000, 0.0020396900000000 ] - [ 0.0309216400000000, 0.0140121100000000, -0.1041655300000000 ] - [ -0.0005751800000000, 0.0000324300000000, 0.0028004500000000 ] - [ -0.0040719300000000, -0.0075553500000000, 0.0065446100000000 ] - [ -0.0012999700000000, 0.0042472100000000, 0.0077653600000000 ] - [ -0.0197406300000000, -0.0071262000000000, 0.0005960300000000 ] - [ -0.0005630000000000, -0.0010184000000000, 0.0032956900000000 ] - [ 0.0005355200000000, -0.0004822000000000, 0.0006635200000000 ] - [ 0.0005359300000000, 0.0003464200000000, -0.0002801700000000 ] - [ -0.0008529400000000, -0.0000050100000000, -0.0015888500000000 ] - [ 0.0006880600000000, 0.0003979300000000, 0.0009299300000000 ] - [ 0.0046075700000000, -0.0038528200000000, -0.0025684800000000 ] - [ -0.0009218800000000, 0.0000932600000000, 0.0007956700000000 ] - [ -0.0082513600000000, 0.0003349900000000, -0.0010591300000000 ] - [ 0.0008252700000000, 0.0003486800000000, -0.0005515500000000 ] - [ 0.0005841700000000, 0.0015611900000000, -0.0019331100000000 ] - [ -0.0006137700000000, -0.0019595100000000, 0.0026945600000000 ] - [ 0.0009231900000000, -0.0015751400000000, -0.0011834400000000 ] - [ -0.0009661800000000, 0.0021036600000000, 0.0014867200000000 ] - [ 0.0004390000000000, 0.0002565800000000, 0.0001818500000000 ] - [ -0.0006849000000000, -0.0002285800000000, -0.0001599600000000 ] - [ -0.0009675900000000, 0.0010558800000000, -0.0009518900000000 ] - [ 0.0007108200000000, -0.0007676900000000, 0.0011499500000000 ] - [ 0.0043546100000000, 0.0039599800000000, -0.0030590100000000 ] - [ -0.0007075200000000, -0.0004237900000000, 0.0014587700000000 ] - [ -0.0004256300000000, -0.0000369800000000, -0.0008441000000000 ] - [ 0.0010522300000000, 0.0000704500000000, 0.0010078100000000 ] - [ 0.0005966700000000, 0.0001470500000000, 0.0004501400000000 ] - [ 0.0005394000000000, -0.0002396300000000, 0.0004236100000000 ] - [ 0.0001323100000000, 0.0006975300000000, -0.0013185800000000 ] - [ -0.0001656600000000, -0.0004321900000000, 0.0008876200000000 ] - [ -0.0038784600000000, 0.0076035700000000, 0.0062137600000000 ] - [ -0.0012380600000000, -0.0082233300000000, 0.0094724200000000 ] - [ 0.0010658700000000, 0.0005949200000000, -0.0025836000000000 ] - [ -0.0005126900000000, 0.0000724800000000, 0.0023110900000000 ] - [ -0.0015829400000000, 0.0004157100000000, -0.0013381900000000 ] - [ 0.0010106300000000, -0.0007120800000000, 0.0008563000000000 ] - [ -0.0000563700000000, -0.0000285600000000, -0.0011109300000000 ] - [ -0.0005685000000000, 0.0000351100000000, 0.0010296200000000 ]- atom: 43 displacement: [ 0.0037672900355800, 0.0000000000000000, -0.0092632351685477 ] forces: - [ -0.0008275300000000, -0.0004903200000000, 0.0001665400000000 ] - [ 0.0006785800000000, 0.0005310100000000, -0.0000037600000000 ] - [ -0.0008999900000000, 0.0001757800000000, -0.0000988400000000 ] - [ 0.0009876800000000, -0.0005726400000000, 0.0008661500000000 ] - [ -0.0000872400000000, -0.0006322400000000, -0.0021091400000000 ] - [ 0.0001377500000000, 0.0003635800000000, 0.0016088900000000 ] - [ 0.0005194400000000, -0.0008391600000000, -0.0013907500000000 ] - [ -0.0000155200000000, 0.0000250400000000, 0.0010873600000000 ] - [ -0.0022167500000000, -0.0031475900000000, -0.0421580600000000 ] - [ -0.0030409500000000, 0.0003164200000000, 0.0035837800000000 ] - [ 0.0018681800000000, -0.0031698700000000, -0.0008953700000000 ] - [ -0.0019615000000000, 0.0015920100000000, 0.0012065900000000 ] - [ 0.0134088100000000, 0.0130406100000000, -0.0104546000000000 ] - [ 0.0003730500000000, -0.0005915400000000, 0.0038521700000000 ] - [ -0.0021882100000000, 0.0038517000000000, -0.0055889600000000 ] - [ 0.0003141600000000, -0.0005055000000000, 0.0038808000000000 ] - [ -0.0049916000000000, 0.0007502800000000, -0.0043436800000000 ] - [ 0.0018791400000000, -0.0000929400000000, 0.0025736200000000 ] - [ -0.0056053200000000, -0.0055793300000000, 0.0049126600000000 ] - [ 0.0000366200000000, 0.0027313100000000, 0.0079522700000000 ] - [ 0.0016626200000000, 0.0004745600000000, 0.0010355700000000 ] - [ 0.0009736700000000, 0.0001366700000000, 0.0008593400000000 ] - [ 0.0119748600000000, -0.0000855300000000, -0.0362138700000000 ] - [ -0.0017317700000000, 0.0004589800000000, 0.0044123500000000 ] - [ 0.0009898700000000, 0.0002168800000000, -0.0025579800000000 ] - [ -0.0008488900000000, 0.0000812000000000, 0.0032317800000000 ] - [ 0.0001935900000000, 0.0010763800000000, -0.0000427700000000 ] - [ -0.0005673700000000, -0.0003093100000000, 0.0008302000000000 ] - [ -0.0015780300000000, 0.0055969800000000, -0.0029723500000000 ] - [ 0.0026396800000000, -0.0063577800000000, 0.0023647900000000 ] - [ -0.0008563300000000, 0.0005386700000000, -0.0019566500000000 ] - [ 0.0005303900000000, -0.0004535700000000, 0.0013900600000000 ] - [ 0.0008421400000000, -0.0007389900000000, 0.0015590400000000 ] - [ -0.0005307200000000, 0.0005426300000000, -0.0014098300000000 ] - [ 0.0010943600000000, -0.0003662300000000, 0.0008092700000000 ] - [ -0.0002166300000000, -0.0001482900000000, -0.0006231900000000 ] - [ 0.0019525700000000, -0.0008440900000000, -0.0031014900000000 ] - [ -0.0127593100000000, -0.0079283700000000, -0.0090849700000000 ] - [ -0.0057559400000000, 0.0028850600000000, 0.0051114500000000 ] - [ 0.0003523100000000, 0.0000688700000000, -0.0011330400000000 ] - [ 0.0014455200000000, 0.0027774000000000, 0.0006303300000000 ] - [ -0.0009707000000000, -0.0020732900000000, -0.0019771100000000 ] - [ -0.0278199500000000, -0.0132206600000000, 0.1073167100000000 ] - [ 0.0012562900000000, 0.0001086200000000, -0.0025627200000000 ] - [ 0.0048135600000000, 0.0075129700000000, -0.0063782500000000 ] - [ 0.0019723800000000, -0.0043258000000000, -0.0074375800000000 ] - [ 0.0198413900000000, 0.0070530400000000, -0.0006990500000000 ] - [ 0.0004758500000000, 0.0008896300000000, -0.0034609400000000 ] - [ -0.0002128700000000, 0.0001920800000000, -0.0007295100000000 ] - [ -0.0002158500000000, -0.0006357500000000, 0.0002138900000000 ] - [ 0.0011643800000000, 0.0002883200000000, 0.0015242500000000 ] - [ -0.0003671400000000, -0.0001083900000000, -0.0010004100000000 ] - [ -0.0052857700000000, 0.0037292100000000, 0.0023490500000000 ] - [ 0.0002328600000000, -0.0002352300000000, -0.0010319800000000 ] - [ 0.0074921200000000, -0.0001933500000000, 0.0008280300000000 ] - [ -0.0015119600000000, -0.0002192100000000, 0.0003606100000000 ] - [ -0.0004884900000000, -0.0014379700000000, 0.0021021800000000 ] - [ 0.0007136900000000, 0.0020829100000000, -0.0025316400000000 ] - [ -0.0008190800000000, 0.0014390600000000, 0.0013359200000000 ] - [ 0.0010700000000000, -0.0022454400000000, -0.0013284100000000 ] - [ -0.0005425400000000, -0.0001248300000000, -0.0003375700000000 ] - [ 0.0005800900000000, 0.0003581700000000, 0.0000010300000000 ] - [ 0.0006473900000000, -0.0007663700000000, 0.0010103600000000 ] - [ -0.0010383300000000, 0.0010607900000000, -0.0010845500000000 ] - [ -0.0046947100000000, -0.0042501800000000, 0.0031398100000000 ] - [ 0.0003785400000000, 0.0001305900000000, -0.0013940100000000 ] - [ 0.0011056700000000, 0.0001824400000000, 0.0010811800000000 ] - [ -0.0003730400000000, 0.0000714400000000, -0.0007701300000000 ] - [ 0.0000842700000000, -0.0002880000000000, -0.0002116900000000 ] - [ 0.0001239300000000, 0.0001087400000000, -0.0001969700000000 ] - [ -0.0002304400000000, -0.0008249400000000, 0.0011600800000000 ] - [ 0.0000625400000000, 0.0003030600000000, -0.0010503600000000 ] - [ 0.0042538100000000, -0.0079859300000000, -0.0063576000000000 ] - [ 0.0015351000000000, 0.0078502100000000, -0.0094381600000000 ] - [ -0.0007451100000000, -0.0003199000000000, 0.0025197900000000 ] - [ 0.0008337500000000, 0.0002203900000000, -0.0023767400000000 ] - [ 0.0009091800000000, -0.0005588500000000, 0.0011136400000000 ] - [ -0.0016778600000000, 0.0005722100000000, -0.0010964300000000 ] - [ -0.0006234900000000, 0.0001757400000000, 0.0008741100000000 ] - [ -0.0001048500000000, 0.0001057400000000, -0.0012645200000000 ]