# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7252d28a-691d-4846-a31a-e138e6495cbb/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 Bi2TeO6 / Cmce (64) / materials id 27251](https://mdr.nims.go.jp/datasets/e22fd5a6-e551-480e-86b7-f4f064158864) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.692291715000000, -8.269713225000000, 0.000000000000000 ] # a - [ 2.692291715000000, 8.269713225000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.407098390000000 ] # c points: - symbol: O # 1 coordinates: [ 0.389206470000000, 0.610793530000000, 0.419203020000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.110793530000000, 0.889206470000000, 0.919203020000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.610793530000000, 0.389206470000000, 0.580796980000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.889206470000000, 0.110793530000000, 0.080796980000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.781343150000000, 0.718656850000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.718656850000000, 0.781343150000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.499621870000000, 0.000378130000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000378130000000, 0.499621870000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.500378130000000, 0.999621870000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.999621870000000, 0.500378130000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.281343150000000, 0.218656850000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.218656850000000, 0.281343150000000, 0.750000000000000 ] mass: 15.999400 - symbol: Te # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Bi # 15 coordinates: [ 0.327616420000000, 0.672383580000000, 0.009316220000000 ] mass: 208.980400 - symbol: Bi # 16 coordinates: [ 0.172383580000000, 0.827616420000000, 0.509316220000000 ] mass: 208.980400 - symbol: Bi # 17 coordinates: [ 0.672383580000000, 0.327616420000000, 0.990683780000000 ] mass: 208.980400 - symbol: Bi # 18 coordinates: [ 0.827616420000000, 0.172383580000000, 0.490683780000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.185715387828989, -0.060461588739070, 0.000000000000000 ] # a* - [ 0.185715387828989, 0.060461588739070, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.184942075744251 ] # c*unit_cell: lattice: - [ 5.384583430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.539426450000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.407098390000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.110793530000000, 0.419203020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.389206470000000, 0.919203020000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.389206470000000, 0.580796980000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.110793530000000, 0.080796980000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.468656850000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.750000000000000, 0.031343150000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.750000000000000, 0.250378130000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.250000000000000, 0.249621870000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.750000000000000, 0.249621870000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.250000000000000, 0.250378130000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.750000000000000, 0.468656850000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.250000000000000, 0.031343150000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.610793530000000, 0.419203020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.889206470000000, 0.919203020000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.889206470000000, 0.580796980000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.610793530000000, 0.080796980000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.750000000000000, 0.968656850000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.250000000000000, 0.531343150000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.250000000000000, 0.750378130000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.750000000000000, 0.749621870000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 21 coordinates: [ 0.250000000000000, 0.749621870000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 22 coordinates: [ 0.750000000000000, 0.750378130000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.250000000000000, 0.968656850000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 24 coordinates: [ 0.750000000000000, 0.531343150000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: Te # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 26 - symbol: Bi # 29 coordinates: [ 0.500000000000000, 0.172383580000000, 0.009316220000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 30 coordinates: [ 0.500000000000000, 0.327616420000000, 0.509316220000000 ] mass: 208.980400 reduced_to: 30 - symbol: Bi # 31 coordinates: [ 0.000000000000000, 0.327616420000000, 0.990683780000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 32 coordinates: [ 0.000000000000000, 0.172383580000000, 0.490683780000000 ] mass: 208.980400 reduced_to: 32 - symbol: Bi # 33 coordinates: [ 0.000000000000000, 0.672383580000000, 0.009316220000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 34 coordinates: [ 0.000000000000000, 0.827616420000000, 0.509316220000000 ] mass: 208.980400 reduced_to: 30 - symbol: Bi # 35 coordinates: [ 0.500000000000000, 0.827616420000000, 0.990683780000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 36 coordinates: [ 0.500000000000000, 0.672383580000000, 0.490683780000000 ] mass: 208.980400 reduced_to: 32supercell: lattice: - [ 10.769166860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.539426450000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.814196780000000 ] # c points: - symbol: O # 1 coordinates: [ 0.250000000000000, 0.110793530000000, 0.209601510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.750000000000000, 0.110793530000000, 0.209601510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.110793530000000, 0.709601510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.750000000000000, 0.110793530000000, 0.709601510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.389206470000000, 0.459601510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.750000000000000, 0.389206470000000, 0.459601510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.250000000000000, 0.389206470000000, 0.959601510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.750000000000000, 0.389206470000000, 0.959601510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.389206470000000, 0.290398490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.389206470000000, 0.290398490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.389206470000000, 0.790398490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.389206470000000, 0.790398490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.110793530000000, 0.040398490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.110793530000000, 0.040398490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.110793530000000, 0.540398490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.110793530000000, 0.540398490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.125000000000000, 0.468656850000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.625000000000000, 0.468656850000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.125000000000000, 0.468656850000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.625000000000000, 0.468656850000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.375000000000000, 0.031343150000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.875000000000000, 0.031343150000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.375000000000000, 0.031343150000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.875000000000000, 0.031343150000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.375000000000000, 0.250378130000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.875000000000000, 0.250378130000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.375000000000000, 0.250378130000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.875000000000000, 0.250378130000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.125000000000000, 0.249621870000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.625000000000000, 0.249621870000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.125000000000000, 0.249621870000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.625000000000000, 0.249621870000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.375000000000000, 0.249621870000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.875000000000000, 0.249621870000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.375000000000000, 0.249621870000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.875000000000000, 0.249621870000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.125000000000000, 0.250378130000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.625000000000000, 0.250378130000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.125000000000000, 0.250378130000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.625000000000000, 0.250378130000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.375000000000000, 0.468656850000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.875000000000000, 0.468656850000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.375000000000000, 0.468656850000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.875000000000000, 0.468656850000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.125000000000000, 0.031343150000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.625000000000000, 0.031343150000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.125000000000000, 0.031343150000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.625000000000000, 0.031343150000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.610793530000000, 0.209601510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.610793530000000, 0.209601510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.610793530000000, 0.709601510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.610793530000000, 0.709601510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.889206470000000, 0.459601510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.889206470000000, 0.459601510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.889206470000000, 0.959601510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.889206470000000, 0.959601510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.889206470000000, 0.290398490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.889206470000000, 0.290398490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.889206470000000, 0.790398490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.889206470000000, 0.790398490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.610793530000000, 0.040398490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.610793530000000, 0.040398490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.610793530000000, 0.540398490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.610793530000000, 0.540398490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 65 coordinates: [ 0.375000000000000, 0.968656850000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 66 coordinates: [ 0.875000000000000, 0.968656850000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 67 coordinates: [ 0.375000000000000, 0.968656850000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 68 coordinates: [ 0.875000000000000, 0.968656850000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 69 coordinates: [ 0.125000000000000, 0.531343150000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 70 coordinates: [ 0.625000000000000, 0.531343150000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 71 coordinates: [ 0.125000000000000, 0.531343150000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 72 coordinates: [ 0.625000000000000, 0.531343150000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 73 coordinates: [ 0.125000000000000, 0.750378130000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 74 coordinates: [ 0.625000000000000, 0.750378130000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 75 coordinates: [ 0.125000000000000, 0.750378130000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 76 coordinates: [ 0.625000000000000, 0.750378130000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 77 coordinates: [ 0.375000000000000, 0.749621870000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 78 coordinates: [ 0.875000000000000, 0.749621870000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 79 coordinates: [ 0.375000000000000, 0.749621870000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 80 coordinates: [ 0.875000000000000, 0.749621870000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 81 coordinates: [ 0.125000000000000, 0.749621870000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 82 coordinates: [ 0.625000000000000, 0.749621870000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 83 coordinates: [ 0.125000000000000, 0.749621870000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 84 coordinates: [ 0.625000000000000, 0.749621870000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 85 coordinates: [ 0.375000000000000, 0.750378130000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 86 coordinates: [ 0.875000000000000, 0.750378130000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 87 coordinates: [ 0.375000000000000, 0.750378130000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 88 coordinates: [ 0.875000000000000, 0.750378130000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 89 coordinates: [ 0.125000000000000, 0.968656850000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.625000000000000, 0.968656850000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 91 coordinates: [ 0.125000000000000, 0.968656850000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 92 coordinates: [ 0.625000000000000, 0.968656850000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 93 coordinates: [ 0.375000000000000, 0.531343150000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.875000000000000, 0.531343150000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 95 coordinates: [ 0.375000000000000, 0.531343150000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 96 coordinates: [ 0.875000000000000, 0.531343150000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: Te # 97 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 104 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 107 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 108 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 109 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 110 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 101 - symbol: Bi # 113 coordinates: [ 0.250000000000000, 0.172383580000000, 0.004658110000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 114 coordinates: [ 0.750000000000000, 0.172383580000000, 0.004658110000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 115 coordinates: [ 0.250000000000000, 0.172383580000000, 0.504658110000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 116 coordinates: [ 0.750000000000000, 0.172383580000000, 0.504658110000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 117 coordinates: [ 0.250000000000000, 0.327616420000000, 0.254658110000000 ] mass: 208.980400 reduced_to: 117 - symbol: Bi # 118 coordinates: [ 0.750000000000000, 0.327616420000000, 0.254658110000000 ] mass: 208.980400 reduced_to: 117 - symbol: Bi # 119 coordinates: [ 0.250000000000000, 0.327616420000000, 0.754658110000000 ] mass: 208.980400 reduced_to: 117 - symbol: Bi # 120 coordinates: [ 0.750000000000000, 0.327616420000000, 0.754658110000000 ] mass: 208.980400 reduced_to: 117 - symbol: Bi # 121 coordinates: [ 0.000000000000000, 0.327616420000000, 0.495341890000000 ] mass: 208.980400 reduced_to: 121 - symbol: Bi # 122 coordinates: [ 0.500000000000000, 0.327616420000000, 0.495341890000000 ] mass: 208.980400 reduced_to: 121 - symbol: Bi # 123 coordinates: [ 0.000000000000000, 0.327616420000000, 0.995341890000000 ] mass: 208.980400 reduced_to: 121 - symbol: Bi # 124 coordinates: [ 0.500000000000000, 0.327616420000000, 0.995341890000000 ] mass: 208.980400 reduced_to: 121 - symbol: Bi # 125 coordinates: [ 0.000000000000000, 0.172383580000000, 0.245341890000000 ] mass: 208.980400 reduced_to: 125 - symbol: Bi # 126 coordinates: [ 0.500000000000000, 0.172383580000000, 0.245341890000000 ] mass: 208.980400 reduced_to: 125 - symbol: Bi # 127 coordinates: [ 0.000000000000000, 0.172383580000000, 0.745341890000000 ] mass: 208.980400 reduced_to: 125 - symbol: Bi # 128 coordinates: [ 0.500000000000000, 0.172383580000000, 0.745341890000000 ] mass: 208.980400 reduced_to: 125 - symbol: Bi # 129 coordinates: [ 0.000000000000000, 0.672383580000000, 0.004658110000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 130 coordinates: [ 0.500000000000000, 0.672383580000000, 0.004658110000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 131 coordinates: [ 0.000000000000000, 0.672383580000000, 0.504658110000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 132 coordinates: [ 0.500000000000000, 0.672383580000000, 0.504658110000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 133 coordinates: [ 0.000000000000000, 0.827616420000000, 0.254658110000000 ] mass: 208.980400 reduced_to: 117 - symbol: Bi # 134 coordinates: [ 0.500000000000000, 0.827616420000000, 0.254658110000000 ] mass: 208.980400 reduced_to: 117 - symbol: Bi # 135 coordinates: [ 0.000000000000000, 0.827616420000000, 0.754658110000000 ] mass: 208.980400 reduced_to: 117 - symbol: Bi # 136 coordinates: [ 0.500000000000000, 0.827616420000000, 0.754658110000000 ] mass: 208.980400 reduced_to: 117 - symbol: Bi # 137 coordinates: [ 0.250000000000000, 0.827616420000000, 0.495341890000000 ] mass: 208.980400 reduced_to: 121 - symbol: Bi # 138 coordinates: [ 0.750000000000000, 0.827616420000000, 0.495341890000000 ] mass: 208.980400 reduced_to: 121 - symbol: Bi # 139 coordinates: [ 0.250000000000000, 0.827616420000000, 0.995341890000000 ] mass: 208.980400 reduced_to: 121 - symbol: Bi # 140 coordinates: [ 0.750000000000000, 0.827616420000000, 0.995341890000000 ] mass: 208.980400 reduced_to: 121 - symbol: Bi # 141 coordinates: [ 0.250000000000000, 0.672383580000000, 0.245341890000000 ] mass: 208.980400 reduced_to: 125 - symbol: Bi # 142 coordinates: [ 0.750000000000000, 0.672383580000000, 0.245341890000000 ] mass: 208.980400 reduced_to: 125 - symbol: Bi # 143 coordinates: [ 0.250000000000000, 0.672383580000000, 0.745341890000000 ] mass: 208.980400 reduced_to: 125 - symbol: Bi # 144 coordinates: [ 0.750000000000000, 0.672383580000000, 0.745341890000000 ] mass: 208.980400 reduced_to: 125displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0389629300000000, -0.0001960800000000, -0.0000911900000000 ] - [ 0.0027124400000000, 0.0000576300000000, 0.0000011500000000 ] - [ -0.0008086300000000, 0.0000699500000000, 0.0000027300000000 ] - [ 0.0005597700000000, 0.0000678500000000, 0.0000047100000000 ] - [ -0.0002529100000000, -0.0000692300000000, 0.0000023500000000 ] - [ 0.0002991200000000, -0.0000653400000000, 0.0000059000000000 ] - [ -0.0002529300000000, -0.0000699900000000, 0.0000018900000000 ] - [ 0.0002991200000000, -0.0000687300000000, 0.0000020200000000 ] - [ 0.0000203500000000, -0.0003110300000000, 0.0001064800000000 ] - [ 0.0000169500000000, 0.0001744500000000, -0.0001127200000000 ] - [ 0.0000102400000000, -0.0001886900000000, 0.0001866400000000 ] - [ 0.0000091800000000, 0.0000488300000000, -0.0001911600000000 ] - [ 0.0031561000000000, 0.0000433600000000, 0.0024767700000000 ] - [ 0.0031934700000000, 0.0000831600000000, -0.0025117700000000 ] - [ 0.0008827300000000, -0.0010158300000000, -0.0013813400000000 ] - [ 0.0008761400000000, 0.0011546700000000, 0.0013761900000000 ] - [ -0.0001161000000000, -0.0000657500000000, 0.0000351700000000 ] - [ 0.0001264800000000, -0.0000142500000000, -0.0000237300000000 ] - [ -0.0001283300000000, -0.0001208600000000, 0.0000026800000000 ] - [ 0.0001385700000000, 0.0000400700000000, -0.0000148400000000 ] - [ 0.0078124600000000, -0.0083664400000000, 0.0135649100000000 ] - [ 0.0021265500000000, 0.0004697100000000, 0.0004239600000000 ] - [ -0.0011904000000000, 0.0002233600000000, -0.0011669400000000 ] - [ 0.0011774900000000, 0.0001315200000000, 0.0010304700000000 ] - [ -0.0007576000000000, 0.0014230600000000, 0.0011966500000000 ] - [ 0.0031037900000000, -0.0034657300000000, -0.0032006700000000 ] - [ -0.0011354000000000, -0.0008696800000000, 0.0007332300000000 ] - [ 0.0004443400000000, 0.0000360800000000, 0.0003051600000000 ] - [ -0.0005972400000000, -0.0030342200000000, 0.0020494000000000 ] - [ 0.0027768000000000, 0.0029243800000000, -0.0030375400000000 ] - [ -0.0004525400000000, 0.0001169100000000, -0.0001173400000000 ] - [ 0.0003932400000000, -0.0000342200000000, 0.0003166900000000 ] - [ -0.0005995300000000, 0.0030444900000000, -0.0020515000000000 ] - [ 0.0027572200000000, -0.0028820200000000, 0.0029947500000000 ] - [ -0.0004585300000000, -0.0001145100000000, 0.0001189100000000 ] - [ 0.0003963200000000, 0.0000397900000000, -0.0003089800000000 ] - [ -0.0007499600000000, -0.0014266800000000, -0.0011902300000000 ] - [ 0.0031324100000000, 0.0035034900000000, 0.0032497500000000 ] - [ -0.0011215100000000, 0.0008491000000000, -0.0007215200000000 ] - [ 0.0004393800000000, -0.0000428100000000, -0.0003125600000000 ] - [ -0.0001174300000000, 0.0000106800000000, -0.0000374000000000 ] - [ 0.0001279200000000, -0.0000399000000000, 0.0000207700000000 ] - [ -0.0001294100000000, 0.0000661100000000, -0.0000019800000000 ] - [ 0.0001403600000000, -0.0000941000000000, 0.0000169100000000 ] - [ 0.0078165100000000, 0.0083853600000000, -0.0134775800000000 ] - [ 0.0021202900000000, -0.0004219000000000, -0.0004192300000000 ] - [ -0.0011888100000000, -0.0001723200000000, 0.0011699200000000 ] - [ 0.0011767000000000, -0.0000819600000000, -0.0010326100000000 ] - [ 0.0000126500000000, 0.0000788300000000, -0.0000147600000000 ] - [ 0.0000122000000000, 0.0000647500000000, 0.0000187100000000 ] - [ 0.0000079800000000, 0.0000751400000000, -0.0000359200000000 ] - [ 0.0000076300000000, 0.0000684300000000, 0.0000406800000000 ] - [ 0.0009599100000000, 0.0018348900000000, -0.0002686900000000 ] - [ 0.0009594800000000, -0.0019826900000000, 0.0002700800000000 ] - [ 0.0009645500000000, 0.0007429700000000, 0.0013936500000000 ] - [ 0.0009548600000000, -0.0008812700000000, -0.0013744100000000 ] - [ -0.0016457500000000, -0.0000497900000000, -0.0000088900000000 ] - [ 0.0007959700000000, -0.0000712800000000, -0.0000036000000000 ] - [ -0.0008711400000000, -0.0000718300000000, -0.0000015200000000 ] - [ 0.0005642600000000, -0.0000720800000000, -0.0000024600000000 ] - [ -0.0000520800000000, 0.0000716100000000, -0.0000023100000000 ] - [ 0.0000397200000000, 0.0000718300000000, -0.0000022200000000 ] - [ -0.0000820400000000, 0.0000719500000000, -0.0000019400000000 ] - [ 0.0000673700000000, 0.0000720600000000, -0.0000019000000000 ] - [ 0.0023163900000000, -0.0095534900000000, -0.0036251400000000 ] - [ 0.0017561800000000, 0.0002745100000000, -0.0006791100000000 ] - [ -0.0011953100000000, -0.0003610800000000, 0.0019676900000000 ] - [ 0.0007999500000000, 0.0001365900000000, -0.0005898900000000 ] - [ -0.0000906400000000, 0.0000082500000000, -0.0000437000000000 ] - [ 0.0000979200000000, 0.0000350400000000, 0.0000578800000000 ] - [ -0.0000492000000000, 0.0000246600000000, -0.0000191600000000 ] - [ 0.0000470000000000, 0.0000238000000000, 0.0000169800000000 ] - [ -0.0004165000000000, 0.0001498900000000, -0.0001046400000000 ] - [ 0.0004936900000000, -0.0003611300000000, 0.0001741900000000 ] - [ -0.0003126100000000, -0.0000292400000000, -0.0001662900000000 ] - [ 0.0002553300000000, -0.0001642600000000, 0.0000530800000000 ] - [ -0.0003246100000000, -0.0001606400000000, -0.0002049000000000 ] - [ 0.0003031400000000, 0.0002005100000000, 0.0001952400000000 ] - [ -0.0002865100000000, -0.0001581300000000, -0.0000958500000000 ] - [ 0.0003021000000000, 0.0001623700000000, 0.0000838600000000 ] - [ -0.0003243300000000, 0.0001718400000000, 0.0002046500000000 ] - [ 0.0003020500000000, -0.0001895200000000, -0.0001941000000000 ] - [ -0.0002872600000000, 0.0001695200000000, 0.0000975300000000 ] - [ 0.0003007700000000, -0.0001517200000000, -0.0000819900000000 ] - [ -0.0004156200000000, -0.0001558300000000, 0.0001031000000000 ] - [ 0.0004954900000000, 0.0003556700000000, -0.0001769500000000 ] - [ -0.0003138900000000, 0.0000242700000000, 0.0001669400000000 ] - [ 0.0002560900000000, 0.0001589500000000, -0.0000530000000000 ] - [ 0.0023570900000000, 0.0094349300000000, 0.0036049400000000 ] - [ 0.0017448200000000, -0.0003394000000000, 0.0006738000000000 ] - [ -0.0011897600000000, 0.0003021900000000, -0.0019606700000000 ] - [ 0.0007956300000000, -0.0001949400000000, 0.0005853800000000 ] - [ -0.0000912300000000, 0.0000510400000000, 0.0000447000000000 ] - [ 0.0000993800000000, 0.0000249500000000, -0.0000584100000000 ] - [ -0.0000496200000000, 0.0000336700000000, 0.0000200800000000 ] - [ 0.0000474500000000, 0.0000347400000000, -0.0000163600000000 ] - [ -0.0000261800000000, 0.0001836800000000, -0.0000248200000000 ] - [ -0.0000237500000000, -0.0001909100000000, 0.0000266800000000 ] - [ -0.0000279600000000, 0.0001333400000000, 0.0000574000000000 ] - [ -0.0000259900000000, -0.0001377000000000, -0.0000604700000000 ] - [ -0.0049706500000000, -0.0008577400000000, -0.0056535500000000 ] - [ -0.0049195300000000, 0.0009142800000000, 0.0056134500000000 ] - [ -0.0057218100000000, -0.0013079700000000, 0.0047919900000000 ] - [ -0.0056840800000000, 0.0012968000000000, -0.0047517400000000 ] - [ 0.0267430800000000, 0.0003357500000000, -0.0000581200000000 ] - [ -0.0045168200000000, 0.0000143000000000, 0.0000013000000000 ] - [ 0.0043393500000000, -0.0000001200000000, -0.0000017100000000 ] - [ -0.0024063300000000, 0.0000045900000000, 0.0000013700000000 ] - [ 0.0001880800000000, -0.0000022000000000, 0.0000007200000000 ] - [ -0.0001402400000000, -0.0000031100000000, 0.0000012100000000 ] - [ 0.0002460000000000, -0.0000027600000000, -0.0000004600000000 ] - [ -0.0001572300000000, -0.0000057800000000, -0.0000011300000000 ] - [ 0.0056637800000000, -0.0000004000000000, 0.0000421100000000 ] - [ -0.0038470000000000, 0.0000119300000000, -0.0000064500000000 ] - [ 0.0034366200000000, 0.0000211400000000, -0.0000091600000000 ] - [ -0.0030232000000000, 0.0000174200000000, -0.0000319700000000 ] - [ 0.0021399300000000, -0.0000105400000000, -0.0000143800000000 ] - [ -0.0029357900000000, -0.0000175400000000, -0.0000168400000000 ] - [ 0.0000748700000000, -0.0000038500000000, -0.0000207700000000 ] - [ -0.0007216000000000, -0.0000082700000000, -0.0000196500000000 ] - [ 0.0005033500000000, 0.0009976200000000, 0.0010525400000000 ] - [ 0.0005195500000000, -0.0010169700000000, -0.0010297000000000 ] - [ 0.0004009700000000, 0.0009261800000000, -0.0015800800000000 ] - [ 0.0004190600000000, -0.0009448100000000, 0.0016254500000000 ] - [ -0.0077702700000000, 0.0100387400000000, 0.0010471000000000 ] - [ -0.0076547600000000, -0.0100697400000000, -0.0009919700000000 ] - [ 0.0002713900000000, 0.0009461600000000, 0.0004516500000000 ] - [ 0.0002811200000000, -0.0009306600000000, -0.0004156700000000 ] - [ 0.0000241500000000, -0.0001658900000000, -0.0000557200000000 ] - [ 0.0000247300000000, 0.0001738800000000, 0.0000204500000000 ] - [ 0.0000362500000000, -0.0002293400000000, 0.0000478200000000 ] - [ 0.0000366100000000, 0.0002378700000000, -0.0000839700000000 ] - [ -0.0004006000000000, -0.0018300900000000, 0.0001169900000000 ] - [ -0.0003947700000000, 0.0018063500000000, -0.0001474000000000 ] - [ 0.0000264100000000, -0.0009052900000000, -0.0003058100000000 ] - [ 0.0000270300000000, 0.0008872500000000, 0.0002633700000000 ] - [ 0.0012302700000000, -0.0000084200000000, 0.0000189400000000 ] - [ -0.0013544800000000, -0.0000058900000000, 0.0000182400000000 ] - [ 0.0020151400000000, -0.0000136700000000, 0.0000151400000000 ] - [ -0.0011265800000000, -0.0000079900000000, 0.0000182500000000 ] - [ 0.0002810000000000, 0.0000042500000000, 0.0000183300000000 ] - [ -0.0003398300000000, 0.0000041800000000, 0.0000180700000000 ] - [ 0.0001856700000000, 0.0000043600000000, 0.0000176800000000 ] - [ -0.0002662000000000, 0.0000043300000000, 0.0000175800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.2228238500000000, 0.0618005800000000 ] - [ 0.0000000000000000, -0.0026170700000000, 0.0004912100000000 ] - [ 0.0000000000000000, -0.0026248200000000, 0.0004530000000000 ] - [ 0.0000000000000000, -0.0013062800000000, 0.0003432000000000 ] - [ 0.0000000000000000, 0.0011219300000000, 0.0006969800000000 ] - [ 0.0000000000000000, 0.0008269500000000, 0.0002553100000000 ] - [ 0.0000000000000000, 0.0011201700000000, 0.0000119700000000 ] - [ 0.0000000000000000, 0.0008278700000000, -0.0001725700000000 ] - [ -0.0002428500000000, 0.0009519400000000, 0.0000080000000000 ] - [ 0.0002428500000000, 0.0009519400000000, 0.0000080000000000 ] - [ -0.0001176800000000, 0.0011896300000000, -0.0007982300000000 ] - [ 0.0001176800000000, 0.0011896300000000, -0.0007982300000000 ] - [ 0.0000377600000000, -0.0037241700000000, -0.0005927300000000 ] - [ -0.0000377600000000, -0.0037241700000000, -0.0005927300000000 ] - [ 0.0010791000000000, -0.0026358400000000, -0.0020973200000000 ] - [ -0.0010791000000000, -0.0026358400000000, -0.0020973200000000 ] - [ -0.0000887000000000, 0.0008001400000000, 0.0000270000000000 ] - [ 0.0001306700000000, 0.0007632600000000, 0.0000634800000000 ] - [ -0.0000393500000000, 0.0007929800000000, -0.0000544600000000 ] - [ 0.0002042500000000, 0.0006772600000000, -0.0000605900000000 ] - [ -0.0096037400000000, 0.0048372300000000, -0.0113421800000000 ] - [ 0.0011228200000000, -0.0011097900000000, 0.0007397500000000 ] - [ 0.0007593700000000, -0.0021489300000000, 0.0008436400000000 ] - [ 0.0002875000000000, -0.0010754400000000, 0.0002751000000000 ] - [ 0.0022600500000000, 0.0020784500000000, 0.0029717000000000 ] - [ -0.0013119300000000, 0.0010759600000000, 0.0017538600000000 ] - [ 0.0049809600000000, 0.0041650000000000, -0.0037014100000000 ] - [ -0.0006564700000000, -0.0011406400000000, -0.0006753200000000 ] - [ -0.0054087200000000, 0.0082921800000000, -0.0043086100000000 ] - [ 0.0012627400000000, 0.0004832600000000, -0.0013139100000000 ] - [ -0.0003943200000000, -0.0006150100000000, -0.0000028000000000 ] - [ 0.0001411600000000, -0.0009618500000000, -0.0000103600000000 ] - [ 0.0054087200000000, 0.0082921800000000, -0.0043086100000000 ] - [ -0.0012627400000000, 0.0004832600000000, -0.0013139100000000 ] - [ 0.0003943200000000, -0.0006150100000000, -0.0000028000000000 ] - [ -0.0001411600000000, -0.0009618500000000, -0.0000103600000000 ] - [ -0.0022600500000000, 0.0020784500000000, 0.0029717000000000 ] - [ 0.0013119300000000, 0.0010759600000000, 0.0017538600000000 ] - [ -0.0049809600000000, 0.0041650000000000, -0.0037014100000000 ] - [ 0.0006564700000000, -0.0011406400000000, -0.0006753200000000 ] - [ 0.0000887000000000, 0.0008001400000000, 0.0000270000000000 ] - [ -0.0001306700000000, 0.0007632600000000, 0.0000634800000000 ] - [ 0.0000393500000000, 0.0007929800000000, -0.0000544600000000 ] - [ -0.0002042500000000, 0.0006772600000000, -0.0000605900000000 ] - [ 0.0096037400000000, 0.0048372300000000, -0.0113421800000000 ] - [ -0.0011228200000000, -0.0011097900000000, 0.0007397500000000 ] - [ -0.0007593700000000, -0.0021489300000000, 0.0008436400000000 ] - [ -0.0002875000000000, -0.0010754400000000, 0.0002751000000000 ] - [ -0.0000073100000000, 0.0011479200000000, -0.0002849200000000 ] - [ 0.0000073100000000, 0.0011479200000000, -0.0002849200000000 ] - [ -0.0000033900000000, 0.0011483400000000, -0.0003071700000000 ] - [ 0.0000033900000000, 0.0011483400000000, -0.0003071700000000 ] - [ 0.0008100700000000, 0.0008147000000000, -0.0003581500000000 ] - [ -0.0008100700000000, 0.0008147000000000, -0.0003581500000000 ] - [ 0.0018971700000000, 0.0008019400000000, 0.0028562700000000 ] - [ -0.0018971700000000, 0.0008019400000000, 0.0028562700000000 ] - [ 0.0000000000000000, 0.0060380800000000, -0.0018014100000000 ] - [ 0.0000000000000000, -0.0000186900000000, -0.0002686200000000 ] - [ 0.0000000000000000, -0.0002738800000000, -0.0001579500000000 ] - [ 0.0000000000000000, -0.0003308500000000, 0.0000199700000000 ] - [ 0.0000000000000000, 0.0011870800000000, 0.0003321000000000 ] - [ 0.0000000000000000, 0.0011530400000000, 0.0003367300000000 ] - [ 0.0000000000000000, 0.0011652700000000, 0.0002895900000000 ] - [ 0.0000000000000000, 0.0011503000000000, 0.0002664300000000 ] - [ -0.0082302300000000, 0.0064106100000000, 0.0056042400000000 ] - [ 0.0016114200000000, -0.0009362700000000, -0.0004168000000000 ] - [ 0.0004585200000000, -0.0003863200000000, -0.0014494100000000 ] - [ 0.0006083200000000, -0.0004060200000000, -0.0005960000000000 ] - [ -0.0000218100000000, 0.0008063900000000, -0.0000180300000000 ] - [ 0.0000349400000000, 0.0007865200000000, 0.0000262500000000 ] - [ -0.0000230800000000, 0.0008288300000000, -0.0000353200000000 ] - [ 0.0000660200000000, 0.0008091000000000, 0.0000510800000000 ] - [ -0.0001362900000000, 0.0009468700000000, -0.0001774000000000 ] - [ -0.0004728300000000, 0.0010449800000000, -0.0003341200000000 ] - [ 0.0004855800000000, 0.0010788300000000, 0.0005100000000000 ] - [ -0.0001599500000000, 0.0008015500000000, 0.0001491500000000 ] - [ -0.0001650300000000, 0.0011576400000000, -0.0001700300000000 ] - [ 0.0002358400000000, 0.0009112500000000, 0.0001999900000000 ] - [ 0.0000206100000000, 0.0010440400000000, -0.0000049600000000 ] - [ 0.0002338400000000, 0.0008497200000000, 0.0000507900000000 ] - [ 0.0001650300000000, 0.0011576400000000, -0.0001700300000000 ] - [ -0.0002358400000000, 0.0009112500000000, 0.0001999900000000 ] - [ -0.0000206100000000, 0.0010440400000000, -0.0000049600000000 ] - [ -0.0002338400000000, 0.0008497200000000, 0.0000507900000000 ] - [ 0.0001362900000000, 0.0009468700000000, -0.0001774000000000 ] - [ 0.0004728300000000, 0.0010449800000000, -0.0003341200000000 ] - [ -0.0004855800000000, 0.0010788300000000, 0.0005100000000000 ] - [ 0.0001599500000000, 0.0008015500000000, 0.0001491500000000 ] - [ 0.0082302300000000, 0.0064106100000000, 0.0056042400000000 ] - [ -0.0016114200000000, -0.0009362700000000, -0.0004168000000000 ] - [ -0.0004585200000000, -0.0003863200000000, -0.0014494100000000 ] - [ -0.0006083200000000, -0.0004060200000000, -0.0005960000000000 ] - [ 0.0000218100000000, 0.0008063900000000, -0.0000180300000000 ] - [ -0.0000349400000000, 0.0007865200000000, 0.0000262500000000 ] - [ 0.0000230800000000, 0.0008288300000000, -0.0000353200000000 ] - [ -0.0000660200000000, 0.0008091000000000, 0.0000510800000000 ] - [ 0.0001086600000000, -0.0022478700000000, -0.0002152200000000 ] - [ -0.0001086600000000, -0.0022478700000000, -0.0002152200000000 ] - [ 0.0001050000000000, -0.0022491300000000, -0.0000531400000000 ] - [ -0.0001050000000000, -0.0022491300000000, -0.0000531400000000 ] - [ -0.0085038000000000, 0.0080708400000000, -0.0089248200000000 ] - [ 0.0085038000000000, 0.0080708400000000, -0.0089248200000000 ] - [ -0.0070384200000000, -0.0006901400000000, 0.0058966500000000 ] - [ 0.0070384200000000, -0.0006901400000000, 0.0058966500000000 ] - [ 0.0000000000000000, 0.1737676300000000, -0.0336806300000000 ] - [ 0.0000000000000000, 0.0029619500000000, 0.0002530700000000 ] - [ 0.0000000000000000, 0.0035423600000000, 0.0008616600000000 ] - [ 0.0000000000000000, 0.0019199800000000, 0.0003190100000000 ] - [ 0.0000000000000000, -0.0024412600000000, 0.0001180000000000 ] - [ 0.0000000000000000, -0.0022026500000000, 0.0000656100000000 ] - [ 0.0000000000000000, -0.0023540100000000, 0.0001820900000000 ] - [ 0.0000000000000000, -0.0020109100000000, 0.0001187800000000 ] - [ 0.0000000000000000, -0.0039164200000000, 0.0054245400000000 ] - [ 0.0000000000000000, 0.0025598700000000, 0.0004032200000000 ] - [ 0.0000000000000000, 0.0038926000000000, -0.0055692400000000 ] - [ 0.0000000000000000, 0.0028765600000000, -0.0013529300000000 ] - [ 0.0000000000000000, -0.0060002700000000, -0.0022059600000000 ] - [ 0.0000000000000000, -0.0010801200000000, -0.0002086600000000 ] - [ 0.0000000000000000, -0.0015599200000000, 0.0016948600000000 ] - [ 0.0000000000000000, -0.0001690700000000, 0.0005579800000000 ] - [ 0.0010421000000000, -0.0009723500000000, -0.0013480600000000 ] - [ -0.0010421000000000, -0.0009723500000000, -0.0013480600000000 ] - [ 0.0026813900000000, -0.0020143100000000, 0.0018460900000000 ] - [ -0.0026813900000000, -0.0020143100000000, 0.0018460900000000 ] - [ 0.0099182500000000, 0.0010761400000000, -0.0011358100000000 ] - [ -0.0099182500000000, 0.0010761400000000, -0.0011358100000000 ] - [ 0.0014459400000000, 0.0034752900000000, 0.0025317800000000 ] - [ -0.0014459400000000, 0.0034752900000000, 0.0025317800000000 ] - [ -0.0001603700000000, -0.0017629700000000, 0.0001794900000000 ] - [ 0.0001603700000000, -0.0017629700000000, 0.0001794900000000 ] - [ -0.0000613000000000, -0.0016671100000000, 0.0003099400000000 ] - [ 0.0000613000000000, -0.0016671100000000, 0.0003099400000000 ] - [ -0.0013833100000000, -0.0027414800000000, 0.0007035200000000 ] - [ 0.0013833100000000, -0.0027414800000000, 0.0007035200000000 ] - [ -0.0002425100000000, -0.0011241300000000, -0.0010340000000000 ] - [ 0.0002425100000000, -0.0011241300000000, -0.0010340000000000 ] - [ 0.0000000000000000, -0.0015978900000000, 0.0009656100000000 ] - [ 0.0000000000000000, -0.0003855300000000, 0.0004409300000000 ] - [ 0.0000000000000000, -0.0038524400000000, -0.0018145900000000 ] - [ 0.0000000000000000, -0.0008906600000000, -0.0000140500000000 ] - [ 0.0000000000000000, -0.0018349700000000, -0.0001690400000000 ] - [ 0.0000000000000000, -0.0016100300000000, -0.0003421100000000 ] - [ 0.0000000000000000, -0.0017083000000000, -0.0002818100000000 ] - [ 0.0000000000000000, -0.0015197300000000, -0.0002158000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.2348408100000000, -0.0649635200000000 ] - [ 0.0000000000000000, 0.0027811900000000, -0.0004895800000000 ] - [ 0.0000000000000000, 0.0027828400000000, -0.0004589400000000 ] - [ 0.0000000000000000, 0.0014558300000000, -0.0003402200000000 ] - [ 0.0000000000000000, -0.0012691600000000, -0.0006959700000000 ] - [ 0.0000000000000000, -0.0009764100000000, -0.0002550300000000 ] - [ 0.0000000000000000, -0.0012712300000000, -0.0000092300000000 ] - [ 0.0000000000000000, -0.0009752700000000, 0.0001778000000000 ] - [ 0.0002424500000000, -0.0010990700000000, -0.0000124200000000 ] - [ -0.0002424500000000, -0.0010990700000000, -0.0000124200000000 ] - [ 0.0001197900000000, -0.0013424500000000, 0.0007984200000000 ] - [ -0.0001197900000000, -0.0013424500000000, 0.0007984200000000 ] - [ -0.0000018600000000, 0.0039037400000000, 0.0006137500000000 ] - [ 0.0000018600000000, 0.0039037400000000, 0.0006137500000000 ] - [ -0.0010913200000000, 0.0028091800000000, 0.0021182700000000 ] - [ 0.0010913200000000, 0.0028091800000000, 0.0021182700000000 ] - [ 0.0000889100000000, -0.0008622700000000, -0.0000287300000000 ] - [ -0.0001308100000000, -0.0008261900000000, -0.0000646100000000 ] - [ 0.0000394600000000, -0.0008555800000000, 0.0000548600000000 ] - [ -0.0002044400000000, -0.0007387100000000, 0.0000609000000000 ] - [ 0.0098004700000000, -0.0047859900000000, 0.0115698100000000 ] - [ -0.0011312400000000, 0.0011765300000000, -0.0007450200000000 ] - [ -0.0007566900000000, 0.0022149100000000, -0.0008578500000000 ] - [ -0.0002885200000000, 0.0011434900000000, -0.0002732300000000 ] - [ -0.0022341600000000, -0.0020602000000000, -0.0029554700000000 ] - [ 0.0013245800000000, -0.0011026900000000, -0.0017752300000000 ] - [ -0.0050259100000000, -0.0042077100000000, 0.0037450000000000 ] - [ 0.0006602500000000, 0.0011319700000000, 0.0006783600000000 ] - [ 0.0053310400000000, -0.0081542700000000, 0.0042302400000000 ] - [ -0.0012707500000000, -0.0004857600000000, 0.0013265300000000 ] - [ 0.0003971300000000, 0.0006246200000000, 0.0000091200000000 ] - [ -0.0001411000000000, 0.0009721900000000, 0.0000114100000000 ] - [ -0.0053310400000000, -0.0081542700000000, 0.0042302400000000 ] - [ 0.0012707500000000, -0.0004857600000000, 0.0013265300000000 ] - [ -0.0003971300000000, 0.0006246200000000, 0.0000091200000000 ] - [ 0.0001411000000000, 0.0009721900000000, 0.0000114100000000 ] - [ 0.0022341600000000, -0.0020602000000000, -0.0029554700000000 ] - [ -0.0013245800000000, -0.0011026900000000, -0.0017752300000000 ] - [ 0.0050259100000000, -0.0042077100000000, 0.0037450000000000 ] - [ -0.0006602500000000, 0.0011319700000000, 0.0006783600000000 ] - [ -0.0000889100000000, -0.0008622700000000, -0.0000287300000000 ] - [ 0.0001308100000000, -0.0008261900000000, -0.0000646100000000 ] - [ -0.0000394600000000, -0.0008555800000000, 0.0000548600000000 ] - [ 0.0002044400000000, -0.0007387100000000, 0.0000609000000000 ] - [ -0.0098004700000000, -0.0047859900000000, 0.0115698100000000 ] - [ 0.0011312400000000, 0.0011765300000000, -0.0007450200000000 ] - [ 0.0007566900000000, 0.0022149100000000, -0.0008578500000000 ] - [ 0.0002885200000000, 0.0011434900000000, -0.0002732300000000 ] - [ 0.0000068600000000, -0.0010160000000000, 0.0002921700000000 ] - [ -0.0000068600000000, -0.0010160000000000, 0.0002921700000000 ] - [ 0.0000033300000000, -0.0010161700000000, 0.0003153700000000 ] - [ -0.0000033300000000, -0.0010161700000000, 0.0003153700000000 ] - [ -0.0008139600000000, -0.0009517200000000, 0.0003662200000000 ] - [ 0.0008139600000000, -0.0009517200000000, 0.0003662200000000 ] - [ -0.0019204100000000, -0.0009651200000000, -0.0028889800000000 ] - [ 0.0019204100000000, -0.0009651200000000, -0.0028889800000000 ] - [ 0.0000000000000000, -0.0061628700000000, 0.0018004600000000 ] - [ 0.0000000000000000, -0.0001204000000000, 0.0002674000000000 ] - [ 0.0000000000000000, 0.0001370100000000, 0.0001520700000000 ] - [ 0.0000000000000000, 0.0001965600000000, -0.0000267600000000 ] - [ 0.0000000000000000, -0.0010554000000000, -0.0003401000000000 ] - [ 0.0000000000000000, -0.0010211500000000, -0.0003440300000000 ] - [ 0.0000000000000000, -0.0010341500000000, -0.0002971000000000 ] - [ 0.0000000000000000, -0.0010177700000000, -0.0002735100000000 ] - [ 0.0085274700000000, -0.0066169000000000, -0.0058583700000000 ] - [ -0.0016310300000000, 0.0008927600000000, 0.0004224400000000 ] - [ -0.0004590300000000, 0.0003330100000000, 0.0014553500000000 ] - [ -0.0006121400000000, 0.0003536400000000, 0.0005992900000000 ] - [ 0.0000214400000000, -0.0007558500000000, 0.0000184900000000 ] - [ -0.0000347000000000, -0.0007360800000000, -0.0000256000000000 ] - [ 0.0000234200000000, -0.0007790500000000, 0.0000363900000000 ] - [ -0.0000660800000000, -0.0007590100000000, -0.0000503400000000 ] - [ 0.0001340800000000, -0.0009660800000000, 0.0001813400000000 ] - [ 0.0004782600000000, -0.0010607100000000, 0.0003387800000000 ] - [ -0.0004899000000000, -0.0010949100000000, -0.0005163000000000 ] - [ 0.0001617300000000, -0.0008151000000000, -0.0001523700000000 ] - [ 0.0001678700000000, -0.0011600100000000, 0.0001701500000000 ] - [ -0.0002388400000000, -0.0009108600000000, -0.0002021100000000 ] - [ -0.0000168200000000, -0.0010456600000000, 0.0000093700000000 ] - [ -0.0002359200000000, -0.0008459700000000, -0.0000497500000000 ] - [ -0.0001678700000000, -0.0011600100000000, 0.0001701500000000 ] - [ 0.0002388400000000, -0.0009108600000000, -0.0002021100000000 ] - [ 0.0000168200000000, -0.0010456600000000, 0.0000093700000000 ] - [ 0.0002359200000000, -0.0008459700000000, -0.0000497500000000 ] - [ -0.0001340800000000, -0.0009660800000000, 0.0001813400000000 ] - [ -0.0004782600000000, -0.0010607100000000, 0.0003387800000000 ] - [ 0.0004899000000000, -0.0010949100000000, -0.0005163000000000 ] - [ -0.0001617300000000, -0.0008151000000000, -0.0001523700000000 ] - [ -0.0085274700000000, -0.0066169000000000, -0.0058583700000000 ] - [ 0.0016310300000000, 0.0008927600000000, 0.0004224400000000 ] - [ 0.0004590300000000, 0.0003330100000000, 0.0014553500000000 ] - [ 0.0006121400000000, 0.0003536400000000, 0.0005992900000000 ] - [ -0.0000214400000000, -0.0007558500000000, 0.0000184900000000 ] - [ 0.0000347000000000, -0.0007360800000000, -0.0000256000000000 ] - [ -0.0000234200000000, -0.0007790500000000, 0.0000363900000000 ] - [ 0.0000660800000000, -0.0007590100000000, -0.0000503400000000 ] - [ -0.0001082300000000, 0.0022638000000000, 0.0002176100000000 ] - [ 0.0001082300000000, 0.0022638000000000, 0.0002176100000000 ] - [ -0.0001056700000000, 0.0022689800000000, 0.0000517900000000 ] - [ 0.0001056700000000, 0.0022689800000000, 0.0000517900000000 ] - [ 0.0085985400000000, -0.0081995200000000, 0.0090142500000000 ] - [ -0.0085985400000000, -0.0081995200000000, 0.0090142500000000 ] - [ 0.0070977200000000, 0.0007084000000000, -0.0059463500000000 ] - [ -0.0070977200000000, 0.0007084000000000, -0.0059463500000000 ] - [ 0.0000000000000000, -0.1857856500000000, 0.0370136500000000 ] - [ 0.0000000000000000, -0.0029937600000000, -0.0002634600000000 ] - [ 0.0000000000000000, -0.0035653800000000, -0.0008564700000000 ] - [ 0.0000000000000000, -0.0019363600000000, -0.0003225100000000 ] - [ 0.0000000000000000, 0.0024596100000000, -0.0001176300000000 ] - [ 0.0000000000000000, 0.0022188500000000, -0.0000670600000000 ] - [ 0.0000000000000000, 0.0023700200000000, -0.0001837200000000 ] - [ 0.0000000000000000, 0.0020260800000000, -0.0001189700000000 ] - [ 0.0000000000000000, 0.0040477400000000, -0.0057149800000000 ] - [ 0.0000000000000000, -0.0025599300000000, -0.0004436900000000 ] - [ 0.0000000000000000, -0.0038742400000000, 0.0055798300000000 ] - [ 0.0000000000000000, -0.0028851000000000, 0.0013297700000000 ] - [ 0.0000000000000000, 0.0059907600000000, 0.0021906800000000 ] - [ 0.0000000000000000, 0.0010826400000000, 0.0001750100000000 ] - [ 0.0000000000000000, 0.0015656000000000, -0.0017495600000000 ] - [ 0.0000000000000000, 0.0001626100000000, -0.0005996700000000 ] - [ -0.0010360500000000, 0.0009673900000000, 0.0013860500000000 ] - [ 0.0010360500000000, 0.0009673900000000, 0.0013860500000000 ] - [ -0.0026887600000000, 0.0020220900000000, -0.0018031600000000 ] - [ 0.0026887600000000, 0.0020220900000000, -0.0018031600000000 ] - [ -0.0100018600000000, -0.0009948800000000, 0.0012012100000000 ] - [ 0.0100018600000000, -0.0009948800000000, 0.0012012100000000 ] - [ -0.0014545000000000, -0.0034884800000000, -0.0025194300000000 ] - [ 0.0014545000000000, -0.0034884800000000, -0.0025194300000000 ] - [ 0.0001626700000000, 0.0017879700000000, -0.0002156500000000 ] - [ -0.0001626700000000, 0.0017879700000000, -0.0002156500000000 ] - [ 0.0000643600000000, 0.0016911000000000, -0.0003511500000000 ] - [ -0.0000643600000000, 0.0016911000000000, -0.0003511500000000 ] - [ 0.0014074700000000, 0.0027547000000000, -0.0007473900000000 ] - [ -0.0014074700000000, 0.0027547000000000, -0.0007473900000000 ] - [ 0.0002461700000000, 0.0011167900000000, 0.0010089200000000 ] - [ -0.0002461700000000, 0.0011167900000000, 0.0010089200000000 ] - [ 0.0000000000000000, 0.0016084300000000, -0.0009606600000000 ] - [ 0.0000000000000000, 0.0003717900000000, -0.0004108500000000 ] - [ 0.0000000000000000, 0.0038751100000000, 0.0018742100000000 ] - [ 0.0000000000000000, 0.0008822700000000, 0.0000532600000000 ] - [ 0.0000000000000000, 0.0018642000000000, 0.0002089000000000 ] - [ 0.0000000000000000, 0.0016338700000000, 0.0003809400000000 ] - [ 0.0000000000000000, 0.0017328000000000, 0.0003199900000000 ] - [ 0.0000000000000000, 0.0015410100000000, 0.0002545300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0632588300000000, -0.0829505800000000 ] - [ 0.0000000000000000, 0.0005613200000000, -0.0012028500000000 ] - [ 0.0000000000000000, 0.0005172900000000, 0.0025938900000000 ] - [ 0.0000000000000000, 0.0004097900000000, 0.0005539700000000 ] - [ 0.0000000000000000, -0.0000789300000000, -0.0001425900000000 ] - [ 0.0000000000000000, 0.0001037200000000, 0.0000826400000000 ] - [ 0.0000000000000000, -0.0007631200000000, -0.0001434600000000 ] - [ 0.0000000000000000, -0.0003236100000000, 0.0000840100000000 ] - [ 0.0001083000000000, -0.0000583900000000, -0.0003057500000000 ] - [ -0.0001083000000000, -0.0000583900000000, -0.0003057500000000 ] - [ 0.0001887400000000, -0.0008659500000000, 0.0005588100000000 ] - [ -0.0001887400000000, -0.0008659500000000, 0.0005588100000000 ] - [ 0.0024854700000000, 0.0006629300000000, 0.0006882800000000 ] - [ -0.0024854700000000, 0.0006629300000000, 0.0006882800000000 ] - [ -0.0013813200000000, 0.0021854000000000, 0.0024902000000000 ] - [ 0.0013813200000000, 0.0021854000000000, 0.0024902000000000 ] - [ 0.0001111900000000, -0.0002664300000000, -0.0002929300000000 ] - [ -0.0000677000000000, -0.0002987500000000, -0.0002663100000000 ] - [ 0.0000310400000000, -0.0003286900000000, 0.0003549600000000 ] - [ -0.0001915200000000, -0.0001331500000000, 0.0003452800000000 ] - [ 0.0161842300000000, -0.0117005500000000, 0.0164102600000000 ] - [ -0.0020520200000000, 0.0001552200000000, -0.0012213800000000 ] - [ 0.0001083900000000, 0.0008832700000000, 0.0010796700000000 ] - [ 0.0005453400000000, 0.0003407200000000, 0.0007056400000000 ] - [ 0.0010561000000000, 0.0019048000000000, -0.0000273500000000 ] - [ -0.0001908600000000, 0.0004691200000000, -0.0000151100000000 ] - [ -0.0077871900000000, -0.0070116400000000, 0.0060016400000000 ] - [ 0.0008558900000000, 0.0005199000000000, 0.0003428200000000 ] - [ 0.0025259300000000, -0.0031613500000000, -0.0014754000000000 ] - [ 0.0001746200000000, 0.0009041100000000, -0.0013088800000000 ] - [ -0.0009653600000000, 0.0016979300000000, 0.0023129900000000 ] - [ -0.0000997200000000, 0.0002813400000000, 0.0007478300000000 ] - [ -0.0025259300000000, -0.0031613500000000, -0.0014754000000000 ] - [ -0.0001746200000000, 0.0009041100000000, -0.0013088800000000 ] - [ 0.0009653600000000, 0.0016979300000000, 0.0023129900000000 ] - [ 0.0000997200000000, 0.0002813400000000, 0.0007478300000000 ] - [ -0.0010561000000000, 0.0019048000000000, -0.0000273500000000 ] - [ 0.0001908600000000, 0.0004691200000000, -0.0000151100000000 ] - [ 0.0077871900000000, -0.0070116400000000, 0.0060016400000000 ] - [ -0.0008558900000000, 0.0005199000000000, 0.0003428200000000 ] - [ -0.0001111900000000, -0.0002664300000000, -0.0002929300000000 ] - [ 0.0000677000000000, -0.0002987500000000, -0.0002663100000000 ] - [ -0.0000310400000000, -0.0003286900000000, 0.0003549600000000 ] - [ 0.0001915200000000, -0.0001331500000000, 0.0003452800000000 ] - [ -0.0161842300000000, -0.0117005500000000, 0.0164102600000000 ] - [ 0.0020520200000000, 0.0001552200000000, -0.0012213800000000 ] - [ -0.0001083900000000, 0.0008832700000000, 0.0010796700000000 ] - [ -0.0005453400000000, 0.0003407200000000, 0.0007056400000000 ] - [ 0.0000166700000000, -0.0002168100000000, -0.0000078000000000 ] - [ -0.0000166700000000, -0.0002168100000000, -0.0000078000000000 ] - [ 0.0000381800000000, -0.0002396700000000, 0.0001799300000000 ] - [ -0.0000381800000000, -0.0002396700000000, 0.0001799300000000 ] - [ -0.0013895200000000, -0.0029608000000000, 0.0004184900000000 ] - [ 0.0013895200000000, -0.0029608000000000, 0.0004184900000000 ] - [ 0.0002779900000000, 0.0002974500000000, 0.0004306500000000 ] - [ -0.0002779900000000, 0.0002974500000000, 0.0004306500000000 ] - [ 0.0000000000000000, -0.0018559900000000, -0.0012225000000000 ] - [ 0.0000000000000000, -0.0003388300000000, -0.0006042500000000 ] - [ 0.0000000000000000, -0.0002275400000000, 0.0009719800000000 ] - [ 0.0000000000000000, -0.0000474300000000, 0.0004377500000000 ] - [ 0.0000000000000000, -0.0002641900000000, -0.0001791900000000 ] - [ 0.0000000000000000, -0.0002687300000000, -0.0001792000000000 ] - [ 0.0000000000000000, -0.0002213800000000, -0.0000080400000000 ] - [ 0.0000000000000000, -0.0001985400000000, -0.0000184700000000 ] - [ -0.0032138700000000, 0.0068956800000000, -0.0016103700000000 ] - [ 0.0008873600000000, 0.0001909300000000, -0.0009245300000000 ] - [ -0.0009869400000000, -0.0001814000000000, 0.0026366100000000 ] - [ -0.0008074900000000, -0.0001066600000000, 0.0010791100000000 ] - [ 0.0000035100000000, -0.0001098900000000, -0.0000163300000000 ] - [ -0.0000339300000000, -0.0000917900000000, -0.0000426500000000 ] - [ 0.0000391600000000, -0.0002892200000000, 0.0000437800000000 ] - [ -0.0001170300000000, -0.0002657500000000, -0.0000665000000000 ] - [ -0.0001354200000000, -0.0004904900000000, -0.0002627800000000 ] - [ -0.0000518900000000, -0.0004527900000000, -0.0003866500000000 ] - [ 0.0001512400000000, -0.0000552000000000, 0.0002381400000000 ] - [ 0.0000777000000000, -0.0001184400000000, 0.0001742900000000 ] - [ -0.0000631500000000, -0.0002274100000000, -0.0002628000000000 ] - [ -0.0000634400000000, -0.0002106400000000, -0.0001976300000000 ] - [ 0.0000397300000000, -0.0003457000000000, 0.0002783800000000 ] - [ 0.0000195100000000, -0.0003395400000000, 0.0002618700000000 ] - [ 0.0000631500000000, -0.0002274100000000, -0.0002628000000000 ] - [ 0.0000634400000000, -0.0002106400000000, -0.0001976300000000 ] - [ -0.0000397300000000, -0.0003457000000000, 0.0002783800000000 ] - [ -0.0000195100000000, -0.0003395400000000, 0.0002618700000000 ] - [ 0.0001354200000000, -0.0004904900000000, -0.0002627800000000 ] - [ 0.0000518900000000, -0.0004527900000000, -0.0003866500000000 ] - [ -0.0001512400000000, -0.0000552000000000, 0.0002381400000000 ] - [ -0.0000777000000000, -0.0001184400000000, 0.0001742900000000 ] - [ 0.0032138700000000, 0.0068956800000000, -0.0016103700000000 ] - [ -0.0008873600000000, 0.0001909300000000, -0.0009245300000000 ] - [ 0.0009869400000000, -0.0001814000000000, 0.0026366100000000 ] - [ 0.0008074900000000, -0.0001066600000000, 0.0010791100000000 ] - [ -0.0000035100000000, -0.0001098900000000, -0.0000163300000000 ] - [ 0.0000339300000000, -0.0000917900000000, -0.0000426500000000 ] - [ -0.0000391600000000, -0.0002892200000000, 0.0000437800000000 ] - [ 0.0001170300000000, -0.0002657500000000, -0.0000665000000000 ] - [ -0.0000929900000000, 0.0004532600000000, 0.0004129100000000 ] - [ 0.0000929900000000, 0.0004532600000000, 0.0004129100000000 ] - [ -0.0001697500000000, 0.0008480900000000, -0.0003427400000000 ] - [ 0.0001697500000000, 0.0008480900000000, -0.0003427400000000 ] - [ -0.0026624600000000, -0.0018503300000000, -0.0021713800000000 ] - [ 0.0026624600000000, -0.0018503300000000, -0.0021713800000000 ] - [ 0.0078001000000000, 0.0015398000000000, -0.0078654400000000 ] - [ -0.0078001000000000, 0.0015398000000000, -0.0078654400000000 ] - [ 0.0000000000000000, -0.0350620200000000, 0.0344998200000000 ] - [ 0.0000000000000000, 0.0011478500000000, 0.0042361100000000 ] - [ 0.0000000000000000, -0.0023227100000000, -0.0045739400000000 ] - [ 0.0000000000000000, -0.0008884300000000, -0.0020849800000000 ] - [ 0.0000000000000000, 0.0009552700000000, 0.0002830100000000 ] - [ 0.0000000000000000, 0.0006504900000000, 0.0001650100000000 ] - [ 0.0000000000000000, 0.0004753200000000, -0.0004083900000000 ] - [ 0.0000000000000000, 0.0002005100000000, -0.0002625300000000 ] - [ 0.0000000000000000, 0.0057060700000000, 0.0157999300000000 ] - [ 0.0000000000000000, 0.0001421900000000, 0.0009828000000000 ] - [ 0.0000000000000000, -0.0058289600000000, -0.0078993200000000 ] - [ 0.0000000000000000, -0.0012827500000000, -0.0005068300000000 ] - [ 0.0000000000000000, 0.0000924600000000, 0.0030228400000000 ] - [ 0.0000000000000000, -0.0003108700000000, 0.0005449400000000 ] - [ 0.0000000000000000, 0.0016104100000000, -0.0037617300000000 ] - [ 0.0000000000000000, -0.0000394700000000, -0.0010585600000000 ] - [ 0.0003022600000000, -0.0007549300000000, -0.0004663300000000 ] - [ -0.0003022600000000, -0.0007549300000000, -0.0004663300000000 ] - [ -0.0025614400000000, 0.0014376700000000, 0.0013254900000000 ] - [ 0.0025614400000000, 0.0014376700000000, 0.0013254900000000 ] - [ 0.0009156000000000, -0.0024452200000000, 0.0054834600000000 ] - [ -0.0009156000000000, -0.0024452200000000, 0.0054834600000000 ] - [ -0.0016596700000000, -0.0023485000000000, -0.0044342100000000 ] - [ 0.0016596700000000, -0.0023485000000000, -0.0044342100000000 ] - [ -0.0000261400000000, 0.0003685500000000, 0.0000482300000000 ] - [ 0.0000261400000000, 0.0003685500000000, 0.0000482300000000 ] - [ -0.0000062400000000, 0.0006667600000000, -0.0002527400000000 ] - [ 0.0000062400000000, 0.0006667600000000, -0.0002527400000000 ] - [ -0.0000581100000000, 0.0004141500000000, 0.0018419000000000 ] - [ 0.0000581100000000, 0.0004141500000000, 0.0018419000000000 ] - [ 0.0001165900000000, 0.0002923600000000, -0.0009125100000000 ] - [ -0.0001165900000000, 0.0002923600000000, -0.0009125100000000 ] - [ 0.0000000000000000, 0.0016285000000000, -0.0002995700000000 ] - [ 0.0000000000000000, 0.0010119400000000, -0.0001825200000000 ] - [ 0.0000000000000000, -0.0008057000000000, -0.0005220800000000 ] - [ 0.0000000000000000, -0.0002383100000000, 0.0000034600000000 ] - [ 0.0000000000000000, 0.0005411800000000, 0.0003913700000000 ] - [ 0.0000000000000000, 0.0004744100000000, 0.0003784000000000 ] - [ 0.0000000000000000, 0.0004676600000000, -0.0001736700000000 ] - [ 0.0000000000000000, 0.0004455700000000, -0.0001569500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0634421500000000, 0.0840680500000000 ] - [ 0.0000000000000000, -0.0004194000000000, 0.0012044200000000 ] - [ 0.0000000000000000, -0.0003942200000000, -0.0025807200000000 ] - [ 0.0000000000000000, -0.0002733100000000, -0.0005479600000000 ] - [ 0.0000000000000000, -0.0000579500000000, 0.0001507100000000 ] - [ 0.0000000000000000, -0.0002469000000000, -0.0000801300000000 ] - [ 0.0000000000000000, 0.0006295400000000, 0.0001497700000000 ] - [ 0.0000000000000000, 0.0001864600000000, -0.0000787700000000 ] - [ -0.0001109300000000, -0.0000790500000000, 0.0003018800000000 ] - [ 0.0001109300000000, -0.0000790500000000, 0.0003018800000000 ] - [ -0.0001890200000000, 0.0007305900000000, -0.0005699400000000 ] - [ 0.0001890200000000, 0.0007305900000000, -0.0005699400000000 ] - [ -0.0025027600000000, -0.0005433900000000, -0.0007006800000000 ] - [ 0.0025027600000000, -0.0005433900000000, -0.0007006800000000 ] - [ 0.0013761700000000, -0.0020300500000000, -0.0024903600000000 ] - [ -0.0013761700000000, -0.0020300500000000, -0.0024903600000000 ] - [ -0.0001122300000000, 0.0002131500000000, 0.0002937500000000 ] - [ 0.0000689500000000, 0.0002450800000000, 0.0002678600000000 ] - [ -0.0000311600000000, 0.0002746100000000, -0.0003576900000000 ] - [ 0.0001933400000000, 0.0000777900000000, -0.0003488900000000 ] - [ -0.0159863700000000, 0.0116221900000000, -0.0162577900000000 ] - [ 0.0020323100000000, -0.0000978600000000, 0.0012055800000000 ] - [ -0.0001057200000000, -0.0008273200000000, -0.0010531000000000 ] - [ -0.0005415500000000, -0.0002898200000000, -0.0006997600000000 ] - [ -0.0010541800000000, -0.0019170700000000, 0.0000214800000000 ] - [ 0.0001982000000000, -0.0004896500000000, 0.0000012500000000 ] - [ 0.0078684700000000, 0.0070588600000000, -0.0060629500000000 ] - [ -0.0008626900000000, -0.0005328900000000, -0.0003436900000000 ] - [ -0.0025756000000000, 0.0032336000000000, 0.0014771700000000 ] - [ -0.0001769400000000, -0.0009108700000000, 0.0013245100000000 ] - [ 0.0009550200000000, -0.0016816700000000, -0.0023112000000000 ] - [ 0.0001019300000000, -0.0002726800000000, -0.0007508700000000 ] - [ 0.0025756000000000, 0.0032336000000000, 0.0014771700000000 ] - [ 0.0001769400000000, -0.0009108700000000, 0.0013245100000000 ] - [ -0.0009550200000000, -0.0016816700000000, -0.0023112000000000 ] - [ -0.0001019300000000, -0.0002726800000000, -0.0007508700000000 ] - [ 0.0010541800000000, -0.0019170700000000, 0.0000214800000000 ] - [ -0.0001982000000000, -0.0004896500000000, 0.0000012500000000 ] - [ -0.0078684700000000, 0.0070588600000000, -0.0060629500000000 ] - [ 0.0008626900000000, -0.0005328900000000, -0.0003436900000000 ] - [ 0.0001122300000000, 0.0002131500000000, 0.0002937500000000 ] - [ -0.0000689500000000, 0.0002450800000000, 0.0002678600000000 ] - [ 0.0000311600000000, 0.0002746100000000, -0.0003576900000000 ] - [ -0.0001933400000000, 0.0000777900000000, -0.0003488900000000 ] - [ 0.0159863700000000, 0.0116221900000000, -0.0162577900000000 ] - [ -0.0020323100000000, -0.0000978600000000, 0.0012055800000000 ] - [ 0.0001057200000000, -0.0008273200000000, -0.0010531000000000 ] - [ 0.0005415500000000, -0.0002898200000000, -0.0006997600000000 ] - [ -0.0000168300000000, 0.0003604900000000, 0.0000118900000000 ] - [ 0.0000168300000000, 0.0003604900000000, 0.0000118900000000 ] - [ -0.0000383500000000, 0.0003830300000000, -0.0001758100000000 ] - [ 0.0000383500000000, 0.0003830300000000, -0.0001758100000000 ] - [ 0.0013785000000000, 0.0027841500000000, -0.0004131400000000 ] - [ -0.0013785000000000, 0.0027841500000000, -0.0004131400000000 ] - [ -0.0002607400000000, -0.0004271500000000, -0.0004009600000000 ] - [ 0.0002607400000000, -0.0004271500000000, -0.0004009600000000 ] - [ 0.0000000000000000, 0.0017450900000000, 0.0011972600000000 ] - [ 0.0000000000000000, 0.0001969300000000, 0.0005939500000000 ] - [ 0.0000000000000000, 0.0000822900000000, -0.0009692900000000 ] - [ 0.0000000000000000, -0.0000943100000000, -0.0004406300000000 ] - [ 0.0000000000000000, 0.0004082100000000, 0.0001746100000000 ] - [ 0.0000000000000000, 0.0004121900000000, 0.0001746100000000 ] - [ 0.0000000000000000, 0.0003655700000000, 0.0000043600000000 ] - [ 0.0000000000000000, 0.0003416000000000, 0.0000143800000000 ] - [ 0.0031897500000000, -0.0069551000000000, 0.0016686600000000 ] - [ -0.0008755100000000, -0.0002498000000000, 0.0009182800000000 ] - [ 0.0009767900000000, 0.0001210900000000, -0.0026218000000000 ] - [ 0.0008084900000000, 0.0000492700000000, -0.0010798400000000 ] - [ -0.0000038100000000, 0.0001684300000000, 0.0000170000000000 ] - [ 0.0000350200000000, 0.0001497100000000, 0.0000443000000000 ] - [ -0.0000394600000000, 0.0003489600000000, -0.0000437400000000 ] - [ 0.0001179200000000, 0.0003252100000000, 0.0000675000000000 ] - [ 0.0001338700000000, 0.0004827000000000, 0.0002596600000000 ] - [ 0.0000504800000000, 0.0004451900000000, 0.0003819700000000 ] - [ -0.0001470300000000, 0.0000535300000000, -0.0002341600000000 ] - [ -0.0000781100000000, 0.0001149000000000, -0.0001730900000000 ] - [ 0.0000613200000000, 0.0002398300000000, 0.0002593400000000 ] - [ 0.0000635000000000, 0.0002218500000000, 0.0001967100000000 ] - [ -0.0000384600000000, 0.0003572500000000, -0.0002744500000000 ] - [ -0.0000178700000000, 0.0003494500000000, -0.0002580600000000 ] - [ -0.0000613200000000, 0.0002398300000000, 0.0002593400000000 ] - [ -0.0000635000000000, 0.0002218500000000, 0.0001967100000000 ] - [ 0.0000384600000000, 0.0003572500000000, -0.0002744500000000 ] - [ 0.0000178700000000, 0.0003494500000000, -0.0002580600000000 ] - [ -0.0001338700000000, 0.0004827000000000, 0.0002596600000000 ] - [ -0.0000504800000000, 0.0004451900000000, 0.0003819700000000 ] - [ 0.0001470300000000, 0.0000535300000000, -0.0002341600000000 ] - [ 0.0000781100000000, 0.0001149000000000, -0.0001730900000000 ] - [ -0.0031897500000000, -0.0069551000000000, 0.0016686600000000 ] - [ 0.0008755100000000, -0.0002498000000000, 0.0009182800000000 ] - [ -0.0009767900000000, 0.0001210900000000, -0.0026218000000000 ] - [ -0.0008084900000000, 0.0000492700000000, -0.0010798400000000 ] - [ 0.0000038100000000, 0.0001684300000000, 0.0000170000000000 ] - [ -0.0000350200000000, 0.0001497100000000, 0.0000443000000000 ] - [ 0.0000394600000000, 0.0003489600000000, -0.0000437400000000 ] - [ -0.0001179200000000, 0.0003252100000000, 0.0000675000000000 ] - [ 0.0000947500000000, -0.0004602000000000, -0.0004164400000000 ] - [ -0.0000947500000000, -0.0004602000000000, -0.0004164400000000 ] - [ 0.0001714800000000, -0.0008560700000000, 0.0003458100000000 ] - [ -0.0001714800000000, -0.0008560700000000, 0.0003458100000000 ] - [ 0.0025938100000000, 0.0019053000000000, 0.0021042600000000 ] - [ -0.0025938100000000, 0.0019053000000000, 0.0021042600000000 ] - [ -0.0078234600000000, -0.0015578600000000, 0.0078747300000000 ] - [ 0.0078234600000000, -0.0015578600000000, 0.0078747300000000 ] - [ 0.0000000000000000, 0.0348767400000000, -0.0348764300000000 ] - [ 0.0000000000000000, -0.0011360700000000, -0.0042020000000000 ] - [ 0.0000000000000000, 0.0023353800000000, 0.0045420600000000 ] - [ 0.0000000000000000, 0.0008945000000000, 0.0020750500000000 ] - [ 0.0000000000000000, -0.0009655500000000, -0.0002838300000000 ] - [ 0.0000000000000000, -0.0006583200000000, -0.0001661200000000 ] - [ 0.0000000000000000, -0.0004824600000000, 0.0004097000000000 ] - [ 0.0000000000000000, -0.0002020400000000, 0.0002643400000000 ] - [ 0.0000000000000000, -0.0051889200000000, -0.0167931200000000 ] - [ 0.0000000000000000, -0.0001283800000000, -0.0010292900000000 ] - [ 0.0000000000000000, 0.0058108600000000, 0.0078610000000000 ] - [ 0.0000000000000000, 0.0012906300000000, 0.0004788100000000 ] - [ 0.0000000000000000, -0.0001045200000000, -0.0030917300000000 ] - [ 0.0000000000000000, 0.0003048200000000, -0.0005849500000000 ] - [ 0.0000000000000000, -0.0016354300000000, 0.0037329900000000 ] - [ 0.0000000000000000, 0.0000258300000000, 0.0010259700000000 ] - [ -0.0002954000000000, 0.0007433600000000, 0.0005134200000000 ] - [ 0.0002954000000000, 0.0007433600000000, 0.0005134200000000 ] - [ 0.0025789300000000, -0.0014506500000000, -0.0012826800000000 ] - [ -0.0025789300000000, -0.0014506500000000, -0.0012826800000000 ] - [ -0.0009437100000000, 0.0025117100000000, -0.0054616200000000 ] - [ 0.0009437100000000, 0.0025117100000000, -0.0054616200000000 ] - [ 0.0016735000000000, 0.0023748500000000, 0.0044756600000000 ] - [ -0.0016735000000000, 0.0023748500000000, 0.0044756600000000 ] - [ 0.0000252200000000, -0.0003630100000000, -0.0000826700000000 ] - [ -0.0000252200000000, -0.0003630100000000, -0.0000826700000000 ] - [ 0.0000059800000000, -0.0006559300000000, 0.0002154100000000 ] - [ -0.0000059800000000, -0.0006559300000000, 0.0002154100000000 ] - [ 0.0000526100000000, -0.0004364600000000, -0.0018596400000000 ] - [ -0.0000526100000000, -0.0004364600000000, -0.0018596400000000 ] - [ -0.0001165400000000, -0.0003125000000000, 0.0008599600000000 ] - [ 0.0001165400000000, -0.0003125000000000, 0.0008599600000000 ] - [ 0.0000000000000000, -0.0016374500000000, 0.0003342300000000 ] - [ 0.0000000000000000, -0.0010202100000000, 0.0002179600000000 ] - [ 0.0000000000000000, 0.0007629700000000, 0.0005460500000000 ] - [ 0.0000000000000000, 0.0002164500000000, 0.0000343900000000 ] - [ 0.0000000000000000, -0.0005327200000000, -0.0003530700000000 ] - [ 0.0000000000000000, -0.0004652100000000, -0.0003409600000000 ] - [ 0.0000000000000000, -0.0004611500000000, 0.0002073200000000 ] - [ 0.0000000000000000, -0.0004375300000000, 0.0001910300000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001169500000000, -0.0000181500000000, 0.0001142900000000 ] - [ 0.0001271600000000, 0.0002014600000000, -0.0000662100000000 ] - [ -0.0001293800000000, 0.0000308600000000, 0.0000335000000000 ] - [ 0.0001398100000000, 0.0002742900000000, -0.0001890600000000 ] - [ -0.0011917000000000, 0.0006881600000000, -0.0001063900000000 ] - [ 0.0011767800000000, 0.0002173200000000, -0.0005394700000000 ] - [ 0.0078372000000000, -0.0098882800000000, -0.0162165900000000 ] - [ 0.0021216100000000, 0.0010424400000000, 0.0020270900000000 ] - [ 0.0077907400000000, 0.0095169000000000, -0.0159547300000000 ] - [ 0.0021252000000000, -0.0012118100000000, 0.0020573000000000 ] - [ -0.0011874600000000, -0.0008278600000000, -0.0001075900000000 ] - [ 0.0011773100000000, -0.0003585800000000, -0.0005474500000000 ] - [ -0.0001166700000000, 0.0001593300000000, 0.0001091400000000 ] - [ 0.0001272300000000, -0.0000600900000000, -0.0000703300000000 ] - [ -0.0001283000000000, 0.0001097200000000, 0.0000288200000000 ] - [ 0.0001390200000000, -0.0001344300000000, -0.0001957900000000 ] - [ -0.1562239500000000, -0.0007142400000000, 0.1122394200000000 ] - [ 0.0077218600000000, -0.0000284600000000, -0.0024234400000000 ] - [ -0.0004193300000000, -0.0000248300000000, -0.0010547000000000 ] - [ 0.0009545500000000, -0.0000284300000000, -0.0006673600000000 ] - [ -0.0000222800000000, -0.0000247300000000, -0.0000156700000000 ] - [ -0.0000218700000000, 0.0000795400000000, -0.0000106300000000 ] - [ -0.0000220900000000, -0.0000230200000000, -0.0000100800000000 ] - [ -0.0000216800000000, 0.0000812300000000, -0.0000148900000000 ] - [ 0.0012146300000000, -0.0012776500000000, 0.0012654300000000 ] - [ 0.0005845700000000, 0.0017154000000000, -0.0006467300000000 ] - [ 0.0005860100000000, -0.0017392800000000, -0.0006518600000000 ] - [ 0.0012313300000000, 0.0012836000000000, 0.0012813200000000 ] - [ -0.0017842100000000, 0.0000093800000000, -0.0005054200000000 ] - [ 0.0014037300000000, 0.0000003400000000, 0.0010619200000000 ] - [ -0.0027218700000000, -0.0000020800000000, -0.0017028700000000 ] - [ 0.0010084500000000, 0.0000032900000000, 0.0000508400000000 ] - [ 0.0004542000000000, -0.0009786100000000, -0.0001113800000000 ] - [ 0.0004659800000000, 0.0009935600000000, -0.0001260600000000 ] - [ 0.0007658100000000, -0.0013124800000000, -0.0006895400000000 ] - [ 0.0007633100000000, 0.0013144300000000, -0.0006857000000000 ] - [ -0.0022588900000000, -0.0000784200000000, 0.0008362700000000 ] - [ 0.0013494600000000, 0.0004849400000000, -0.0005531000000000 ] - [ -0.0022692500000000, 0.0000690800000000, 0.0008388500000000 ] - [ 0.0013549800000000, -0.0004994000000000, -0.0005573900000000 ] - [ 0.0248580300000000, 0.0012652900000000, 0.0047348800000000 ] - [ 0.0242426900000000, -0.0013100900000000, 0.0046560500000000 ] - [ -0.0004047300000000, 0.0000161400000000, -0.0008453000000000 ] - [ -0.0003974100000000, -0.0000720500000000, -0.0008405800000000 ] - [ -0.0001518700000000, 0.0000239100000000, 0.0000193400000000 ] - [ 0.0002045400000000, 0.0000293900000000, -0.0000513000000000 ] - [ -0.0001519800000000, 0.0000328100000000, 0.0000197200000000 ] - [ 0.0002042900000000, 0.0000269600000000, -0.0000503700000000 ] - [ 0.0023570000000000, -0.0082527300000000, -0.0031949200000000 ] - [ 0.0017528400000000, 0.0017066500000000, 0.0008873500000000 ] - [ -0.0011864100000000, 0.0005280700000000, -0.0009775400000000 ] - [ 0.0007966700000000, 0.0006822900000000, -0.0008066200000000 ] - [ -0.0000494000000000, -0.0000935200000000, -0.0000366500000000 ] - [ 0.0000471700000000, -0.0000043200000000, 0.0001200200000000 ] - [ -0.0000909000000000, -0.0000917400000000, -0.0000012000000000 ] - [ 0.0000985700000000, -0.0000354800000000, 0.0000369600000000 ] - [ -0.0000909700000000, -0.0000484400000000, -0.0000062000000000 ] - [ 0.0000986600000000, -0.0001052900000000, 0.0000318600000000 ] - [ -0.0000494600000000, -0.0000470500000000, -0.0000420700000000 ] - [ 0.0000472700000000, -0.0001364100000000, 0.0001148100000000 ] - [ 0.0023163900000000, 0.0085036500000000, -0.0032086300000000 ] - [ 0.0017481600000000, -0.0015358500000000, 0.0008754700000000 ] - [ -0.0011985600000000, -0.0003893200000000, -0.0009860600000000 ] - [ 0.0007988500000000, -0.0005382700000000, -0.0008092700000000 ] - [ -0.0000092000000000, -0.0000279900000000, -0.0000040600000000 ] - [ -0.0000090100000000, -0.0000282700000000, -0.0000041300000000 ] - [ -0.0000401900000000, -0.0000207700000000, 0.0000131400000000 ] - [ -0.0000400800000000, -0.0000358700000000, 0.0000132000000000 ] - [ -0.0052164400000000, 0.0001191300000000, -0.0023474200000000 ] - [ 0.0019279800000000, 0.0001879200000000, 0.0009940300000000 ] - [ -0.0052534000000000, -0.0000801300000000, -0.0022855900000000 ] - [ 0.0019240600000000, -0.0001279500000000, 0.0009857600000000 ] - [ -0.0010523900000000, 0.0001972900000000, 0.0001918500000000 ] - [ 0.0007581600000000, -0.0004904600000000, -0.0003366100000000 ] - [ -0.0010507500000000, -0.0002055900000000, 0.0001877800000000 ] - [ 0.0007576300000000, 0.0004844900000000, -0.0003372800000000 ] - [ 0.0003978800000000, 0.0011366600000000, 0.0008441000000000 ] - [ 0.0004010900000000, -0.0011274300000000, 0.0008452400000000 ] - [ 0.0001453900000000, 0.0002339900000000, -0.0003432800000000 ] - [ 0.0001498300000000, -0.0002280700000000, -0.0003459900000000 ] - [ -0.0014847100000000, 0.0000070100000000, 0.0005667900000000 ] - [ 0.0011922900000000, 0.0000055800000000, 0.0006637000000000 ] - [ -0.0006805900000000, 0.0000028800000000, -0.0005098900000000 ] - [ 0.0003498600000000, 0.0000047500000000, -0.0000832300000000 ] - [ 0.0002390900000000, 0.0003905400000000, 0.0002837300000000 ] - [ 0.0001742200000000, -0.0006727800000000, -0.0004171500000000 ] - [ 0.0001701000000000, 0.0006650000000000, -0.0004213700000000 ] - [ 0.0002405500000000, -0.0003968600000000, 0.0002825900000000 ] - [ -0.0001146100000000, -0.0000282200000000, -0.0000293500000000 ] - [ 0.0001526600000000, -0.0000281300000000, 0.0000297700000000 ] - [ -0.0000970400000000, -0.0000283000000000, -0.0000441000000000 ] - [ 0.0001844500000000, -0.0000283300000000, 0.0000742000000000 ] - [ -0.0010220100000000, 0.0004240000000000, 0.0019489100000000 ] - [ 0.0063123000000000, -0.0020409400000000, -0.0068989500000000 ] - [ 0.0063060000000000, 0.0021105000000000, -0.0068963400000000 ] - [ -0.0010048800000000, -0.0003673800000000, 0.0019326500000000 ] - [ 0.0426839600000000, -0.0089457000000000, -0.0263742600000000 ] - [ -0.0116390500000000, -0.0037169800000000, -0.0103521200000000 ] - [ 0.0052359900000000, 0.0016018500000000, 0.0022418700000000 ] - [ -0.0039657600000000, 0.0003661800000000, 0.0028188900000000 ] - [ 0.0001472800000000, -0.0000635000000000, 0.0000144900000000 ] - [ -0.0001446100000000, 0.0000899500000000, 0.0000143200000000 ] - [ 0.0001394100000000, -0.0000357500000000, 0.0000043700000000 ] - [ -0.0001425600000000, 0.0000809300000000, -0.0000036300000000 ] - [ 0.0001473900000000, 0.0000631300000000, 0.0000149300000000 ] - [ -0.0001445200000000, -0.0000902800000000, 0.0000151700000000 ] - [ 0.0001397300000000, 0.0000355500000000, 0.0000039600000000 ] - [ -0.0001428700000000, -0.0000799500000000, -0.0000043100000000 ] - [ 0.0448382100000000, 0.0098030700000000, -0.0290300500000000 ] - [ -0.0116002700000000, 0.0036757900000000, -0.0102393100000000 ] - [ 0.0052986600000000, -0.0016139900000000, 0.0022604800000000 ] - [ -0.0039784800000000, -0.0003711700000000, 0.0028142800000000 ] - [ 0.0009533700000000, 0.0010733400000000, -0.0003283600000000 ] - [ -0.0009101400000000, -0.0004624800000000, -0.0000246200000000 ] - [ 0.0009678800000000, 0.0003793600000000, -0.0000676200000000 ] - [ -0.0009668300000000, -0.0006016600000000, 0.0004331400000000 ] - [ 0.0044653400000000, 0.0033237700000000, -0.0038033500000000 ] - [ -0.0049220900000000, -0.0029980800000000, 0.0002731800000000 ] - [ 0.0017262100000000, 0.0048825200000000, 0.0061818400000000 ] - [ -0.0012891900000000, -0.0003726800000000, -0.0006762300000000 ] - [ 0.0017158900000000, -0.0048768000000000, 0.0061765600000000 ] - [ -0.0012788800000000, 0.0003718300000000, -0.0006462100000000 ] - [ 0.0044184900000000, -0.0033999900000000, -0.0037992600000000 ] - [ -0.0049287500000000, 0.0030140800000000, 0.0003133600000000 ] - [ 0.0009490200000000, -0.0010597900000000, -0.0002835400000000 ] - [ -0.0009028300000000, 0.0004758600000000, 0.0000103200000000 ] - [ 0.0009714800000000, -0.0003671500000000, -0.0000364600000000 ] - [ -0.0009677800000000, 0.0006186600000000, 0.0004728600000000 ] - [ 0.0034153600000000, 0.0026999500000000, -0.0047667500000000 ] - [ -0.0040092800000000, -0.0022208700000000, 0.0004793000000000 ] - [ 0.0004081200000000, 0.0012807700000000, 0.0022325400000000 ] - [ -0.0004947300000000, -0.0002746300000000, 0.0000464200000000 ] - [ 0.0006243500000000, 0.0010275000000000, 0.0001058800000000 ] - [ -0.0006286100000000, -0.0003116200000000, -0.0004838700000000 ] - [ 0.0003376300000000, 0.0000577200000000, 0.0000128400000000 ] - [ -0.0003341300000000, -0.0002759400000000, 0.0001789300000000 ] - [ 0.0003385300000000, -0.0000699400000000, 0.0000473800000000 ] - [ -0.0003354500000000, 0.0002627900000000, 0.0002145600000000 ] - [ 0.0006238200000000, -0.0010421800000000, 0.0001440200000000 ] - [ -0.0006297100000000, 0.0002953700000000, -0.0004471100000000 ] - [ 0.0034236600000000, -0.0026862500000000, -0.0047389800000000 ] - [ -0.0040225000000000, 0.0022227100000000, 0.0005058100000000 ] - [ 0.0004159600000000, -0.0012546500000000, 0.0022712500000000 ] - [ -0.0004995000000000, 0.0002840100000000, 0.0000869000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000381100000000, 0.0008993900000000, -0.0002369900000000 ] - [ 0.0000128500000000, 0.0008632500000000, -0.0002686700000000 ] - [ -0.0000931900000000, 0.0008923500000000, -0.0002983700000000 ] - [ 0.0000669700000000, 0.0007763900000000, -0.0001027600000000 ] - [ 0.0001963000000000, -0.0022440400000000, -0.0008513200000000 ] - [ 0.0001062100000000, -0.0011774000000000, -0.0003124700000000 ] - [ -0.0083236600000000, 0.0046773000000000, 0.0115820900000000 ] - [ 0.0004451800000000, -0.0012078200000000, -0.0001204700000000 ] - [ 0.0083236600000000, 0.0046773000000000, -0.0115820900000000 ] - [ -0.0004451800000000, -0.0012078200000000, 0.0001204700000000 ] - [ -0.0001963000000000, -0.0022440400000000, 0.0008513200000000 ] - [ -0.0001062100000000, -0.0011774000000000, 0.0003124700000000 ] - [ 0.0000381100000000, 0.0008993900000000, 0.0002369900000000 ] - [ -0.0000128500000000, 0.0008632500000000, 0.0002686700000000 ] - [ 0.0000931900000000, 0.0008923500000000, 0.0002983700000000 ] - [ -0.0000669700000000, 0.0007763900000000, 0.0001027600000000 ] - [ 0.0000000000000000, -0.0598894000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007274600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010817900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006551400000000, 0.0000000000000000 ] - [ -0.0000513100000000, 0.0005699600000000, -0.0000287000000000 ] - [ 0.0000528300000000, 0.0005699800000000, -0.0000239500000000 ] - [ -0.0000528300000000, 0.0005699800000000, 0.0000239500000000 ] - [ 0.0000513100000000, 0.0005699600000000, 0.0000287000000000 ] - [ -0.0024469700000000, 0.0021118200000000, -0.0024207300000000 ] - [ 0.0005615500000000, 0.0003944700000000, -0.0003346100000000 ] - [ -0.0005615500000000, 0.0003944700000000, 0.0003346100000000 ] - [ 0.0024469700000000, 0.0021118200000000, 0.0024207300000000 ] - [ 0.0000000000000000, 0.0007942000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001001100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006597200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000293400000000, 0.0000000000000000 ] - [ -0.0011414900000000, 0.0011741300000000, 0.0012022600000000 ] - [ 0.0011414900000000, 0.0011741300000000, -0.0012022600000000 ] - [ -0.0005161400000000, 0.0002861100000000, 0.0000147200000000 ] - [ 0.0005161400000000, 0.0002861100000000, -0.0000147200000000 ] - [ 0.0010448300000000, 0.0012468000000000, -0.0012081500000000 ] - [ -0.0001978500000000, -0.0000824300000000, -0.0001587300000000 ] - [ -0.0010448300000000, 0.0012468000000000, 0.0012081500000000 ] - [ 0.0001978500000000, -0.0000824300000000, 0.0001587300000000 ] - [ -0.0013122900000000, -0.0033845400000000, -0.0015096100000000 ] - [ 0.0013122900000000, -0.0033845400000000, 0.0015096100000000 ] - [ -0.0000448900000000, -0.0007630300000000, -0.0001531200000000 ] - [ 0.0000448900000000, -0.0007630300000000, 0.0001531200000000 ] - [ -0.0000044200000000, 0.0006047100000000, -0.0000072600000000 ] - [ 0.0000012200000000, 0.0005605800000000, -0.0000493000000000 ] - [ 0.0000044200000000, 0.0006047100000000, 0.0000072600000000 ] - [ -0.0000012200000000, 0.0005605800000000, 0.0000493000000000 ] - [ -0.0095667200000000, 0.0066516800000000, 0.0069811700000000 ] - [ 0.0003058800000000, -0.0008464600000000, 0.0002221800000000 ] - [ -0.0003288400000000, -0.0002906700000000, -0.0001457900000000 ] - [ 0.0001652100000000, -0.0003094300000000, -0.0000750500000000 ] - [ -0.0000044400000000, 0.0007323900000000, 0.0003210600000000 ] - [ -0.0000055700000000, 0.0007126000000000, 0.0002974800000000 ] - [ -0.0000214100000000, 0.0007096500000000, 0.0001413700000000 ] - [ 0.0000051000000000, 0.0006898200000000, 0.0001229400000000 ] - [ 0.0000214100000000, 0.0007096500000000, -0.0001413700000000 ] - [ -0.0000051000000000, 0.0006898200000000, -0.0001229400000000 ] - [ 0.0000044400000000, 0.0007323900000000, -0.0003210600000000 ] - [ 0.0000055700000000, 0.0007126000000000, -0.0002974800000000 ] - [ 0.0095667200000000, 0.0066516800000000, -0.0069811700000000 ] - [ -0.0003058800000000, -0.0008464600000000, -0.0002221800000000 ] - [ 0.0003288400000000, -0.0002906700000000, 0.0001457900000000 ] - [ -0.0001652100000000, -0.0003094300000000, 0.0000750500000000 ] - [ -0.0000002100000000, 0.0005467100000000, 0.0000192900000000 ] - [ 0.0000002100000000, 0.0005467100000000, -0.0000192900000000 ] - [ -0.0000075100000000, 0.0005166100000000, 0.0000194100000000 ] - [ 0.0000075100000000, 0.0005166100000000, -0.0000194100000000 ] - [ -0.0000999100000000, -0.0021081600000000, 0.0033298300000000 ] - [ -0.0001585600000000, -0.0006335900000000, 0.0000325600000000 ] - [ 0.0000999100000000, -0.0021081600000000, -0.0033298300000000 ] - [ 0.0001585600000000, -0.0006335900000000, -0.0000325600000000 ] - [ -0.0002325900000000, 0.0010049600000000, 0.0007257400000000 ] - [ -0.0002114000000000, 0.0004861000000000, 0.0004824900000000 ] - [ 0.0002325900000000, 0.0010049600000000, -0.0007257400000000 ] - [ 0.0002114000000000, 0.0004861000000000, -0.0004824900000000 ] - [ 0.0008166900000000, 0.0013100100000000, 0.0001219500000000 ] - [ -0.0008166900000000, 0.0013100100000000, -0.0001219500000000 ] - [ 0.0002101900000000, 0.0002426200000000, -0.0001096600000000 ] - [ -0.0002101900000000, 0.0002426200000000, 0.0001096600000000 ] - [ 0.0000000000000000, 0.0013918000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007380200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003534800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000732600000000, 0.0000000000000000 ] - [ 0.0006899200000000, 0.0008817800000000, 0.0007363300000000 ] - [ -0.0004078500000000, 0.0006679400000000, 0.0004807500000000 ] - [ 0.0004078500000000, 0.0006679400000000, -0.0004807500000000 ] - [ -0.0006899200000000, 0.0008817800000000, -0.0007363300000000 ] - [ 0.0000000000000000, 0.0005586100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005524100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005322500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005062800000000, 0.0000000000000000 ] - [ 0.0003942300000000, -0.0006785900000000, 0.0000933900000000 ] - [ -0.0020634500000000, -0.0010945300000000, 0.0022910100000000 ] - [ 0.0020634500000000, -0.0010945300000000, -0.0022910100000000 ] - [ -0.0003942300000000, -0.0006785900000000, -0.0000933900000000 ] - [ -0.0110900700000000, 0.0267721700000000, 0.0088181800000000 ] - [ -0.0007804000000000, 0.0025045300000000, 0.0000703000000000 ] - [ 0.0020379000000000, 0.0028672900000000, 0.0014812200000000 ] - [ -0.0006939300000000, 0.0019488600000000, 0.0007746700000000 ] - [ -0.0000300500000000, -0.0016803900000000, 0.0000811900000000 ] - [ 0.0000183200000000, -0.0016321400000000, 0.0000365000000000 ] - [ -0.0000463500000000, -0.0016668900000000, 0.0000878600000000 ] - [ 0.0000382700000000, -0.0015342800000000, 0.0000890800000000 ] - [ 0.0000300500000000, -0.0016803900000000, -0.0000811900000000 ] - [ -0.0000183200000000, -0.0016321400000000, -0.0000365000000000 ] - [ 0.0000463500000000, -0.0016668900000000, -0.0000878600000000 ] - [ -0.0000382700000000, -0.0015342800000000, -0.0000890800000000 ] - [ 0.0110900700000000, 0.0267721700000000, -0.0088181800000000 ] - [ 0.0007804000000000, 0.0025045300000000, -0.0000703000000000 ] - [ -0.0020379000000000, 0.0028672900000000, -0.0014812200000000 ] - [ 0.0006939300000000, 0.0019488600000000, -0.0007746700000000 ] - [ 0.0003689100000000, -0.0015920600000000, -0.0000777100000000 ] - [ -0.0007428000000000, -0.0011125500000000, 0.0003656800000000 ] - [ -0.0000244000000000, -0.0012363900000000, 0.0008429900000000 ] - [ -0.0003120800000000, -0.0007146200000000, 0.0002341900000000 ] - [ 0.0027762400000000, -0.0025814900000000, 0.0032203100000000 ] - [ -0.0013578700000000, 0.0006859800000000, 0.0001695900000000 ] - [ 0.0001519800000000, -0.0002975500000000, -0.0025355200000000 ] - [ -0.0007578600000000, 0.0014211600000000, -0.0005489100000000 ] - [ -0.0001519800000000, -0.0002975500000000, 0.0025355200000000 ] - [ 0.0007578600000000, 0.0014211600000000, 0.0005489100000000 ] - [ -0.0027762400000000, -0.0025814900000000, -0.0032203100000000 ] - [ 0.0013578700000000, 0.0006859800000000, -0.0001695900000000 ] - [ -0.0003689100000000, -0.0015920600000000, 0.0000777100000000 ] - [ 0.0007428000000000, -0.0011125500000000, -0.0003656800000000 ] - [ 0.0000244000000000, -0.0012363900000000, -0.0008429900000000 ] - [ 0.0003120800000000, -0.0007146200000000, -0.0002341900000000 ] - [ 0.0023860500000000, -0.0043507900000000, 0.0038565700000000 ] - [ -0.0028854100000000, -0.0007611200000000, 0.0003875100000000 ] - [ 0.0002670800000000, -0.0002620300000000, -0.0015166900000000 ] - [ -0.0002636400000000, 0.0004718900000000, -0.0003767800000000 ] - [ 0.0001366900000000, -0.0019795200000000, -0.0006280600000000 ] - [ -0.0002743000000000, -0.0011927000000000, -0.0005303400000000 ] - [ 0.0001334400000000, -0.0010851300000000, 0.0002061500000000 ] - [ -0.0001593500000000, -0.0009194900000000, 0.0001868100000000 ] - [ -0.0001334400000000, -0.0010851300000000, -0.0002061500000000 ] - [ 0.0001593500000000, -0.0009194900000000, -0.0001868100000000 ] - [ -0.0001366900000000, -0.0019795200000000, 0.0006280600000000 ] - [ 0.0002743000000000, -0.0011927000000000, 0.0005303400000000 ] - [ -0.0023860500000000, -0.0043507900000000, -0.0038565700000000 ] - [ 0.0028854100000000, -0.0007611200000000, -0.0003875100000000 ] - [ -0.0002670800000000, -0.0002620300000000, 0.0015166900000000 ] - [ 0.0002636400000000, 0.0004718900000000, 0.0003767800000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000385200000000, -0.0007627900000000, 0.0002427500000000 ] - [ -0.0000128500000000, -0.0007262300000000, 0.0002751500000000 ] - [ 0.0000937500000000, -0.0007559900000000, 0.0003049300000000 ] - [ -0.0000671100000000, -0.0006397100000000, 0.0001081500000000 ] - [ -0.0001993300000000, 0.0021198300000000, 0.0008595400000000 ] - [ -0.0001071300000000, 0.0010414900000000, 0.0003180900000000 ] - [ 0.0084289700000000, -0.0049469900000000, -0.0117409900000000 ] - [ -0.0004464000000000, 0.0010786100000000, 0.0001328100000000 ] - [ -0.0084289700000000, -0.0049469900000000, 0.0117409900000000 ] - [ 0.0004464000000000, 0.0010786100000000, -0.0001328100000000 ] - [ 0.0001993300000000, 0.0021198300000000, -0.0008595400000000 ] - [ 0.0001071300000000, 0.0010414900000000, -0.0003180900000000 ] - [ -0.0000385200000000, -0.0007627900000000, -0.0002427500000000 ] - [ 0.0000128500000000, -0.0007262300000000, -0.0002751500000000 ] - [ -0.0000937500000000, -0.0007559900000000, -0.0003049300000000 ] - [ 0.0000671100000000, -0.0006397100000000, -0.0001081500000000 ] - [ 0.0000000000000000, 0.0608685400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006728000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010334000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006017500000000, 0.0000000000000000 ] - [ 0.0000513300000000, -0.0005151800000000, 0.0000285800000000 ] - [ -0.0000531400000000, -0.0005150900000000, 0.0000237200000000 ] - [ 0.0000531400000000, -0.0005150900000000, -0.0000237200000000 ] - [ -0.0000513300000000, -0.0005151800000000, -0.0000285800000000 ] - [ 0.0024780500000000, -0.0021485400000000, 0.0024514100000000 ] - [ -0.0005679600000000, -0.0004070400000000, 0.0003369200000000 ] - [ 0.0005679600000000, -0.0004070400000000, -0.0003369200000000 ] - [ -0.0024780500000000, -0.0021485400000000, -0.0024514100000000 ] - [ 0.0000000000000000, -0.0007925000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000904100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006565900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000187000000000, 0.0000000000000000 ] - [ 0.0011444100000000, -0.0011692400000000, -0.0012138100000000 ] - [ -0.0011444100000000, -0.0011692400000000, 0.0012138100000000 ] - [ 0.0005201700000000, -0.0002786600000000, -0.0000145200000000 ] - [ -0.0005201700000000, -0.0002786600000000, 0.0000145200000000 ] - [ -0.0010543400000000, -0.0012598900000000, 0.0012107600000000 ] - [ 0.0002005200000000, 0.0000768600000000, 0.0001572700000000 ] - [ 0.0010543400000000, -0.0012598900000000, -0.0012107600000000 ] - [ -0.0002005200000000, 0.0000768600000000, -0.0001572700000000 ] - [ 0.0012626000000000, 0.0033332200000000, 0.0015347600000000 ] - [ -0.0012626000000000, 0.0033332200000000, -0.0015347600000000 ] - [ 0.0000432200000000, 0.0007108300000000, 0.0001515900000000 ] - [ -0.0000432200000000, 0.0007108300000000, -0.0001515900000000 ] - [ 0.0000045000000000, -0.0005501900000000, 0.0000069100000000 ] - [ -0.0000010900000000, -0.0005058700000000, 0.0000492800000000 ] - [ -0.0000045000000000, -0.0005501900000000, -0.0000069100000000 ] - [ 0.0000010900000000, -0.0005058700000000, -0.0000492800000000 ] - [ 0.0094228000000000, -0.0063772000000000, -0.0068704900000000 ] - [ -0.0003080600000000, 0.0009828400000000, -0.0002185900000000 ] - [ 0.0003345100000000, 0.0004282700000000, 0.0001568100000000 ] - [ -0.0001663400000000, 0.0004502500000000, 0.0000808800000000 ] - [ 0.0000043900000000, -0.0008752800000000, -0.0003171500000000 ] - [ 0.0000053600000000, -0.0008555400000000, -0.0002935000000000 ] - [ 0.0000213700000000, -0.0008523300000000, -0.0001369900000000 ] - [ -0.0000051300000000, -0.0008326200000000, -0.0001186300000000 ] - [ -0.0000213700000000, -0.0008523300000000, 0.0001369900000000 ] - [ 0.0000051300000000, -0.0008326200000000, 0.0001186300000000 ] - [ -0.0000043900000000, -0.0008752800000000, 0.0003171500000000 ] - [ -0.0000053600000000, -0.0008555400000000, 0.0002935000000000 ] - [ -0.0094228000000000, -0.0063772000000000, 0.0068704900000000 ] - [ 0.0003080600000000, 0.0009828400000000, 0.0002185900000000 ] - [ -0.0003345100000000, 0.0004282700000000, -0.0001568100000000 ] - [ 0.0001663400000000, 0.0004502500000000, -0.0000808800000000 ] - [ 0.0000001000000000, -0.0006054900000000, -0.0000193500000000 ] - [ -0.0000001000000000, -0.0006054900000000, 0.0000193500000000 ] - [ 0.0000075700000000, -0.0005753400000000, -0.0000195000000000 ] - [ -0.0000075700000000, -0.0005753400000000, 0.0000195000000000 ] - [ 0.0000987400000000, 0.0021648700000000, -0.0033336800000000 ] - [ 0.0001573800000000, 0.0006918200000000, -0.0000349300000000 ] - [ -0.0000987400000000, 0.0021648700000000, 0.0033336800000000 ] - [ -0.0001573800000000, 0.0006918200000000, 0.0000349300000000 ] - [ 0.0002317300000000, -0.0010159100000000, -0.0007255400000000 ] - [ 0.0002110100000000, -0.0004946600000000, -0.0004812700000000 ] - [ -0.0002317300000000, -0.0010159100000000, 0.0007255400000000 ] - [ -0.0002110100000000, -0.0004946600000000, 0.0004812700000000 ] - [ -0.0008197700000000, -0.0013064700000000, -0.0001245400000000 ] - [ 0.0008197700000000, -0.0013064700000000, 0.0001245400000000 ] - [ -0.0002121100000000, -0.0002378600000000, 0.0001104500000000 ] - [ 0.0002121100000000, -0.0002378600000000, -0.0001104500000000 ] - [ 0.0000000000000000, -0.0013833200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007287200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003480200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000670200000000, 0.0000000000000000 ] - [ -0.0006905200000000, -0.0008915600000000, -0.0007367100000000 ] - [ 0.0004091900000000, -0.0006773700000000, -0.0004795100000000 ] - [ -0.0004091900000000, -0.0006773700000000, 0.0004795100000000 ] - [ 0.0006905200000000, -0.0008915600000000, 0.0007367100000000 ] - [ 0.0000000000000000, -0.0006176800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006110100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005908600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005650600000000, 0.0000000000000000 ] - [ -0.0003971500000000, 0.0007358500000000, -0.0000961500000000 ] - [ 0.0020883100000000, 0.0011472300000000, -0.0023175700000000 ] - [ -0.0020883100000000, 0.0011472300000000, 0.0023175700000000 ] - [ 0.0003971500000000, 0.0007358500000000, 0.0000961500000000 ] - [ 0.0110755200000000, -0.0272101400000000, -0.0087622400000000 ] - [ 0.0008064000000000, -0.0024971300000000, -0.0000365700000000 ] - [ -0.0020616300000000, -0.0028864100000000, -0.0015032200000000 ] - [ 0.0006984500000000, -0.0019569200000000, -0.0007807300000000 ] - [ 0.0000300700000000, 0.0016875400000000, -0.0000816300000000 ] - [ -0.0000182300000000, 0.0016389900000000, -0.0000366600000000 ] - [ 0.0000465800000000, 0.0016741200000000, -0.0000878600000000 ] - [ -0.0000383100000000, 0.0015413100000000, -0.0000890500000000 ] - [ -0.0000300700000000, 0.0016875400000000, 0.0000816300000000 ] - [ 0.0000182300000000, 0.0016389900000000, 0.0000366600000000 ] - [ -0.0000465800000000, 0.0016741200000000, 0.0000878600000000 ] - [ 0.0000383100000000, 0.0015413100000000, 0.0000890500000000 ] - [ -0.0110755200000000, -0.0272101400000000, 0.0087622400000000 ] - [ -0.0008064000000000, -0.0024971300000000, 0.0000365700000000 ] - [ 0.0020616300000000, -0.0028864100000000, 0.0015032200000000 ] - [ -0.0006984500000000, -0.0019569200000000, 0.0007807300000000 ] - [ -0.0003710900000000, 0.0016103800000000, 0.0000413200000000 ] - [ 0.0007476500000000, 0.0011303600000000, -0.0004095400000000 ] - [ 0.0000286300000000, 0.0012558800000000, -0.0008838300000000 ] - [ 0.0003147200000000, 0.0007311700000000, -0.0002718400000000 ] - [ -0.0027493600000000, 0.0025188200000000, -0.0032374500000000 ] - [ 0.0013618400000000, -0.0007113600000000, -0.0001998100000000 ] - [ -0.0001473600000000, 0.0002863500000000, 0.0025111800000000 ] - [ 0.0007641700000000, -0.0014485700000000, 0.0005139300000000 ] - [ 0.0001473600000000, 0.0002863500000000, -0.0025111800000000 ] - [ -0.0007641700000000, -0.0014485700000000, -0.0005139300000000 ] - [ 0.0027493600000000, 0.0025188200000000, 0.0032374500000000 ] - [ -0.0013618400000000, -0.0007113600000000, 0.0001998100000000 ] - [ 0.0003710900000000, 0.0016103800000000, -0.0000413200000000 ] - [ -0.0007476500000000, 0.0011303600000000, 0.0004095400000000 ] - [ -0.0000286300000000, 0.0012558800000000, 0.0008838300000000 ] - [ -0.0003147200000000, 0.0007311700000000, 0.0002718400000000 ] - [ -0.0023798500000000, 0.0043527000000000, -0.0038911600000000 ] - [ 0.0028832800000000, 0.0007750300000000, -0.0004264700000000 ] - [ -0.0002712300000000, 0.0002844400000000, 0.0014784700000000 ] - [ 0.0002665500000000, -0.0004558600000000, 0.0003403300000000 ] - [ -0.0001369200000000, 0.0019724000000000, 0.0005933400000000 ] - [ 0.0002760900000000, 0.0011834700000000, 0.0004953200000000 ] - [ -0.0001339000000000, 0.0010767600000000, -0.0002416900000000 ] - [ 0.0001601600000000, 0.0009104300000000, -0.0002221300000000 ] - [ 0.0001339000000000, 0.0010767600000000, 0.0002416900000000 ] - [ -0.0001601600000000, 0.0009104300000000, 0.0002221300000000 ] - [ 0.0001369200000000, 0.0019724000000000, -0.0005933400000000 ] - [ -0.0002760900000000, 0.0011834700000000, -0.0004953200000000 ] - [ 0.0023798500000000, 0.0043527000000000, 0.0038911600000000 ] - [ -0.0028832800000000, 0.0007750300000000, 0.0004264700000000 ] - [ 0.0002712300000000, 0.0002844400000000, -0.0014784700000000 ] - [ -0.0002665500000000, -0.0004558600000000, -0.0003403300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000362400000000, 0.0000986200000000, -0.0002908900000000 ] - [ -0.0000224000000000, 0.0001347600000000, -0.0002651700000000 ] - [ 0.0000020000000000, 0.0000157100000000, 0.0003589000000000 ] - [ -0.0000156600000000, 0.0000097300000000, 0.0003500700000000 ] - [ 0.0011733800000000, -0.0009322400000000, 0.0010595400000000 ] - [ -0.0010349800000000, -0.0003450200000000, 0.0007049800000000 ] - [ -0.0133898700000000, 0.0112147300000000, 0.0161977100000000 ] - [ -0.0004185100000000, -0.0008128000000000, -0.0012059700000000 ] - [ -0.0136540400000000, -0.0116999100000000, 0.0164710700000000 ] - [ -0.0004246000000000, 0.0006720000000000, -0.0012208100000000 ] - [ 0.0011633600000000, 0.0007692000000000, 0.0010731600000000 ] - [ -0.0010280400000000, 0.0002032300000000, 0.0007003200000000 ] - [ 0.0000362500000000, 0.0000428400000000, -0.0002957600000000 ] - [ -0.0000220800000000, 0.0000067100000000, -0.0002689200000000 ] - [ 0.0000026500000000, 0.0001250100000000, 0.0003538500000000 ] - [ -0.0000161500000000, 0.0001313500000000, 0.0003441000000000 ] - [ 0.1122394700000000, -0.0007343400000000, -0.1366641500000000 ] - [ -0.0024221900000000, -0.0000285400000000, 0.0004725800000000 ] - [ -0.0010546100000000, -0.0000343400000000, 0.0046147100000000 ] - [ -0.0006670000000000, -0.0000287100000000, 0.0009535100000000 ] - [ 0.0000107000000000, 0.0000047800000000, 0.0000025900000000 ] - [ 0.0000154300000000, -0.0000000600000000, 0.0000025500000000 ] - [ 0.0000157700000000, 0.0000572500000000, 0.0000032500000000 ] - [ 0.0000107200000000, 0.0000524300000000, 0.0000032100000000 ] - [ 0.0015883000000000, -0.0015376400000000, 0.0014975800000000 ] - [ -0.0010525100000000, -0.0020127400000000, 0.0004664900000000 ] - [ -0.0010415600000000, 0.0019884200000000, 0.0004669200000000 ] - [ 0.0016021800000000, 0.0015443000000000, 0.0015143800000000 ] - [ -0.0004903200000000, 0.0000077300000000, -0.0019331800000000 ] - [ -0.0007212300000000, 0.0000016900000000, -0.0013801000000000 ] - [ 0.0024689800000000, -0.0000045500000000, 0.0025933700000000 ] - [ -0.0004718700000000, 0.0000053600000000, 0.0005101700000000 ] - [ 0.0008184600000000, -0.0007208000000000, -0.0020997600000000 ] - [ 0.0008178300000000, 0.0007302000000000, -0.0021065200000000 ] - [ -0.0009135300000000, 0.0013241700000000, 0.0015079900000000 ] - [ -0.0009224200000000, -0.0013215300000000, 0.0015155300000000 ] - [ 0.0001660800000000, -0.0018212900000000, 0.0006627400000000 ] - [ -0.0004935200000000, -0.0004617600000000, 0.0003528500000000 ] - [ 0.0001466000000000, 0.0018123600000000, 0.0006726000000000 ] - [ -0.0004915500000000, 0.0004528800000000, 0.0003541800000000 ] - [ -0.0047517800000000, -0.0015528300000000, -0.0077013900000000 ] - [ -0.0046374000000000, 0.0014916800000000, -0.0077498300000000 ] - [ 0.0008457100000000, -0.0001819400000000, 0.0017918400000000 ] - [ 0.0008394600000000, 0.0001225800000000, 0.0017893700000000 ] - [ 0.0000192700000000, 0.0000215000000000, -0.0000098700000000 ] - [ -0.0000511100000000, -0.0000207100000000, 0.0000087900000000 ] - [ 0.0000190700000000, 0.0000357300000000, -0.0000093100000000 ] - [ -0.0000513000000000, 0.0000777700000000, 0.0000094600000000 ] - [ -0.0036128700000000, 0.0058311800000000, -0.0016779700000000 ] - [ -0.0006768100000000, -0.0003533900000000, -0.0009225800000000 ] - [ 0.0019538000000000, -0.0013718100000000, 0.0026221700000000 ] - [ -0.0005864300000000, -0.0005270100000000, 0.0010826600000000 ] - [ 0.0000193700000000, -0.0000340300000000, 0.0000461700000000 ] - [ -0.0000166100000000, -0.0001208800000000, -0.0000649600000000 ] - [ 0.0000440200000000, -0.0000513700000000, -0.0000136100000000 ] - [ -0.0000580900000000, -0.0000959900000000, -0.0000405600000000 ] - [ 0.0000443600000000, -0.0000878800000000, -0.0000197800000000 ] - [ -0.0000582400000000, -0.0000442900000000, -0.0000464700000000 ] - [ 0.0000197800000000, -0.0001056300000000, 0.0000412500000000 ] - [ -0.0000167300000000, -0.0000194100000000, -0.0000691400000000 ] - [ -0.0036170400000000, -0.0056298600000000, -0.0016015500000000 ] - [ -0.0006759600000000, 0.0004854800000000, -0.0009200400000000 ] - [ 0.0019745400000000, 0.0015334800000000, 0.0026364300000000 ] - [ -0.0005888400000000, 0.0006682700000000, 0.0010764200000000 ] - [ -0.0000036500000000, -0.0000475300000000, -0.0000252600000000 ] - [ -0.0000038800000000, -0.0000088400000000, -0.0000253000000000 ] - [ 0.0000137900000000, -0.0000477500000000, 0.0000366100000000 ] - [ 0.0000133200000000, -0.0000088200000000, 0.0000369100000000 ] - [ 0.0023364500000000, 0.0034155200000000, 0.0151389300000000 ] - [ -0.0009914400000000, 0.0000615100000000, -0.0004966100000000 ] - [ 0.0022982000000000, -0.0032490300000000, 0.0148151800000000 ] - [ -0.0009875400000000, -0.0000059600000000, -0.0004885700000000 ] - [ 0.0005380600000000, 0.0000011600000000, -0.0000450700000000 ] - [ -0.0004471800000000, 0.0004977900000000, 0.0002241300000000 ] - [ 0.0005380100000000, -0.0000064000000000, -0.0000424300000000 ] - [ -0.0004489600000000, -0.0005065900000000, 0.0002279600000000 ] - [ -0.0000599200000000, -0.0007612900000000, -0.0012901500000000 ] - [ -0.0000630900000000, 0.0007687400000000, -0.0012872700000000 ] - [ -0.0003909800000000, -0.0002572200000000, 0.0008131000000000 ] - [ -0.0003958400000000, 0.0002709600000000, 0.0008151500000000 ] - [ 0.0005273400000000, 0.0000045000000000, -0.0010978800000000 ] - [ -0.0008664400000000, 0.0000022100000000, -0.0007913500000000 ] - [ 0.0007413300000000, 0.0000060500000000, 0.0008769700000000 ] - [ -0.0000462800000000, 0.0000050100000000, 0.0003772200000000 ] - [ -0.0000102000000000, -0.0000070800000000, -0.0000165600000000 ] - [ -0.0002062300000000, 0.0005285600000000, 0.0001367900000000 ] - [ -0.0002031000000000, -0.0005362000000000, 0.0001424600000000 ] - [ -0.0000119800000000, 0.0000002800000000, -0.0000148700000000 ] - [ 0.0000289700000000, -0.0000281800000000, -0.0000449100000000 ] - [ -0.0000301900000000, -0.0000282900000000, -0.0000057700000000 ] - [ 0.0000437200000000, -0.0000281800000000, 0.0000613300000000 ] - [ -0.0000745700000000, -0.0000283100000000, 0.0000100900000000 ] - [ 0.0019486700000000, 0.0001223900000000, -0.0010167700000000 ] - [ -0.0068961800000000, 0.0023393400000000, 0.0063988700000000 ] - [ -0.0068998200000000, -0.0022688500000000, 0.0064069200000000 ] - [ 0.0019321700000000, -0.0000672100000000, -0.0010014400000000 ] - [ -0.0271874600000000, 0.0079798600000000, 0.0441511500000000 ] - [ 0.0030749800000000, 0.0016006900000000, 0.0058446600000000 ] - [ -0.0094483700000000, -0.0039356400000000, -0.0104066900000000 ] - [ 0.0030801000000000, -0.0005265100000000, -0.0038940500000000 ] - [ -0.0000202200000000, -0.0000382200000000, 0.0000609200000000 ] - [ 0.0000227600000000, -0.0000125100000000, 0.0000824000000000 ] - [ -0.0000257500000000, -0.0000145600000000, -0.0000686500000000 ] - [ 0.0000280600000000, 0.0000851900000000, -0.0000629100000000 ] - [ -0.0000206000000000, 0.0000367400000000, 0.0000614700000000 ] - [ 0.0000231900000000, 0.0000114400000000, 0.0000831300000000 ] - [ -0.0000259200000000, 0.0000129500000000, -0.0000690000000000 ] - [ 0.0000282500000000, -0.0000858600000000, -0.0000634900000000 ] - [ -0.0245392900000000, -0.0070971200000000, 0.0419113400000000 ] - [ 0.0030591500000000, -0.0015769300000000, 0.0057681700000000 ] - [ -0.0095441700000000, 0.0039724200000000, -0.0104499200000000 ] - [ 0.0030837000000000, 0.0005201800000000, -0.0038823800000000 ] - [ 0.0001047900000000, -0.0012212800000000, 0.0015412500000000 ] - [ -0.0002699800000000, -0.0003996600000000, 0.0008342400000000 ] - [ -0.0003772400000000, 0.0005220300000000, -0.0014941800000000 ] - [ 0.0006659800000000, 0.0006629100000000, -0.0009586200000000 ] - [ -0.0044408500000000, 0.0040260900000000, 0.0031690000000000 ] - [ 0.0040329900000000, 0.0026012000000000, 0.0016350700000000 ] - [ -0.0006692400000000, -0.0052220200000000, -0.0081255000000000 ] - [ -0.0001333900000000, 0.0002879200000000, -0.0010528300000000 ] - [ -0.0006707800000000, 0.0052486000000000, -0.0081311500000000 ] - [ -0.0001329700000000, -0.0002971100000000, -0.0010050500000000 ] - [ -0.0044572400000000, -0.0041047400000000, 0.0031319900000000 ] - [ 0.0040089500000000, -0.0026164800000000, 0.0016538900000000 ] - [ 0.0001001800000000, 0.0012359400000000, 0.0015840300000000 ] - [ -0.0002667100000000, 0.0004095400000000, 0.0008667100000000 ] - [ -0.0003718200000000, -0.0005093100000000, -0.0014643600000000 ] - [ 0.0006626800000000, -0.0006485800000000, -0.0009203800000000 ] - [ -0.0032413200000000, 0.0013525600000000, 0.0048184500000000 ] - [ 0.0030477300000000, 0.0018380200000000, 0.0002385800000000 ] - [ 0.0007692500000000, -0.0021584800000000, -0.0033765600000000 ] - [ -0.0001750100000000, -0.0003904400000000, -0.0006270000000000 ] - [ -0.0003802400000000, -0.0008369900000000, 0.0000359600000000 ] - [ 0.0003798900000000, 0.0000792500000000, 0.0004895300000000 ] - [ -0.0002092700000000, 0.0001042700000000, -0.0002181300000000 ] - [ 0.0002057400000000, 0.0002517500000000, -0.0002436900000000 ] - [ -0.0002101600000000, -0.0001213400000000, -0.0001792200000000 ] - [ 0.0002072000000000, -0.0002661200000000, -0.0002043000000000 ] - [ -0.0003824500000000, 0.0008249700000000, 0.0000699000000000 ] - [ 0.0003812100000000, -0.0000918600000000, 0.0005230900000000 ] - [ -0.0032462100000000, -0.0013394100000000, 0.0048705400000000 ] - [ 0.0030428800000000, -0.0018157700000000, 0.0002803000000000 ] - [ 0.0007569600000000, 0.0021492600000000, -0.0033479600000000 ] - [ -0.0001684800000000, 0.0004010500000000, -0.0005953300000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007558700000000, 0.0023110700000000, 0.0010526000000000 ] - [ 0.0031087000000000, -0.0012459600000000, -0.0001922300000000 ] - [ -0.0011285800000000, 0.0050772900000000, -0.0078223900000000 ] - [ 0.0004400400000000, -0.0005894300000000, 0.0008679500000000 ] - [ -0.0005958900000000, -0.0054339300000000, -0.0025504300000000 ] - [ 0.0027604100000000, 0.0011969600000000, -0.0001706700000000 ] - [ -0.0004549200000000, -0.0004691200000000, 0.0009578600000000 ] - [ 0.0003932300000000, 0.0000687200000000, 0.0001019200000000 ] - [ 0.0027731400000000, -0.0013365400000000, -0.0001808600000000 ] - [ -0.0006013300000000, 0.0053054900000000, -0.0025505900000000 ] - [ 0.0003963200000000, -0.0002136500000000, 0.0000996000000000 ] - [ -0.0004560900000000, 0.0003223800000000, 0.0009622900000000 ] - [ 0.0004436400000000, 0.0007274400000000, 0.0008507200000000 ] - [ -0.0011280700000000, -0.0049299600000000, -0.0078327400000000 ] - [ 0.0031270800000000, 0.0013905500000000, -0.0001966700000000 ] - [ -0.0007517800000000, -0.0021828500000000, 0.0010575700000000 ] - [ 0.0012239400000000, -0.0024918200000000, 0.0015944100000000 ] - [ 0.0005861300000000, 0.0005368300000000, -0.0010510200000000 ] - [ 0.0005845000000000, -0.0005926600000000, -0.0010436800000000 ] - [ 0.0012221500000000, 0.0024326200000000, 0.0015954000000000 ] - [ -0.0017841500000000, 0.0000284900000000, 0.0004905800000000 ] - [ 0.0014037300000000, 0.0000282300000000, 0.0007215900000000 ] - [ -0.0027217900000000, 0.0000312000000000, -0.0024685700000000 ] - [ 0.0010084900000000, 0.0000284400000000, 0.0004721900000000 ] - [ -0.1097021300000000, -0.0002320500000000, -0.0075592900000000 ] - [ 0.0073091000000000, -0.0000044300000000, 0.0005322300000000 ] - [ -0.0004505400000000, -0.0000048200000000, -0.0000461900000000 ] - [ 0.0011532600000000, -0.0000046400000000, -0.0000647200000000 ] - [ 0.0012644700000000, 0.0035041700000000, 0.0022806300000000 ] - [ 0.0012423700000000, 0.0028132600000000, -0.0024938300000000 ] - [ 0.0012639700000000, -0.0028346700000000, -0.0025004400000000 ] - [ 0.0012417000000000, -0.0034642600000000, 0.0022749200000000 ] - [ -0.0074318800000000, 0.0002158700000000, 0.0002814800000000 ] - [ 0.0019050500000000, -0.0008826600000000, 0.0000977100000000 ] - [ -0.0074353800000000, -0.0002029700000000, 0.0001558000000000 ] - [ 0.0019057200000000, 0.0008908900000000, 0.0001052000000000 ] - [ 0.0243247900000000, 0.0001684900000000, -0.0010399900000000 ] - [ 0.0248947800000000, -0.0001876500000000, -0.0010494800000000 ] - [ -0.0000336600000000, -0.0001632900000000, -0.0000792300000000 ] - [ -0.0000393000000000, 0.0001540200000000, -0.0000784500000000 ] - [ -0.0022652500000000, -0.0010776500000000, -0.0001593800000000 ] - [ 0.0013532500000000, 0.0001723700000000, 0.0004905900000000 ] - [ -0.0022628400000000, 0.0010213500000000, -0.0001540500000000 ] - [ 0.0013512700000000, -0.0002260900000000, 0.0004937600000000 ] - [ 0.0004627600000000, 0.0011753000000000, 0.0008210200000000 ] - [ 0.0004574900000000, -0.0011104600000000, 0.0008159700000000 ] - [ 0.0007665400000000, 0.0005476900000000, -0.0009185600000000 ] - [ 0.0007625900000000, -0.0004886200000000, -0.0009166200000000 ] - [ 0.0004948200000000, -0.0004050800000000, -0.0000489200000000 ] - [ -0.0004162700000000, -0.0000646200000000, -0.0001322000000000 ] - [ 0.0002556600000000, -0.0000899400000000, 0.0000806800000000 ] - [ -0.0003131200000000, 0.0005582300000000, 0.0001516900000000 ] - [ 0.0003028800000000, 0.0001678200000000, 0.0000661200000000 ] - [ -0.0003245100000000, -0.0002357900000000, 0.0000646900000000 ] - [ 0.0003014100000000, 0.0001645100000000, -0.0000160800000000 ] - [ -0.0002870000000000, -0.0000513100000000, -0.0000363800000000 ] - [ -0.0003243100000000, 0.0000971800000000, 0.0000596800000000 ] - [ 0.0003022600000000, -0.0003069600000000, 0.0000607400000000 ] - [ -0.0002867600000000, -0.0000886800000000, -0.0000419200000000 ] - [ 0.0003015400000000, -0.0003052400000000, -0.0000213700000000 ] - [ -0.0003133300000000, -0.0004173200000000, 0.0001465900000000 ] - [ 0.0002557800000000, 0.0002318800000000, 0.0000751000000000 ] - [ -0.0004157900000000, 0.0002058300000000, -0.0001370400000000 ] - [ 0.0004943800000000, 0.0005460600000000, -0.0000533000000000 ] - [ -0.0010504600000000, -0.0002598800000000, 0.0005369300000000 ] - [ 0.0007571100000000, -0.0002387900000000, -0.0004478900000000 ] - [ -0.0010526100000000, 0.0002044600000000, 0.0005384900000000 ] - [ 0.0007587200000000, 0.0001836200000000, -0.0004490000000000 ] - [ 0.0003981200000000, -0.0007895800000000, 0.0000603900000000 ] - [ 0.0004009400000000, 0.0008468000000000, 0.0000632900000000 ] - [ 0.0001482400000000, -0.0001834300000000, 0.0003945700000000 ] - [ 0.0001470500000000, 0.0002389100000000, 0.0003928500000000 ] - [ 0.0000290600000000, -0.0000298000000000, -0.0000338300000000 ] - [ 0.0000290600000000, 0.0000227800000000, -0.0000338000000000 ] - [ -0.0000609500000000, -0.0000307400000000, 0.0000452300000000 ] - [ -0.0000609700000000, 0.0000235100000000, 0.0000452200000000 ] - [ -0.0002099300000000, -0.0000754400000000, 0.0000007500000000 ] - [ 0.0002423800000000, -0.0000250900000000, 0.0000044900000000 ] - [ -0.0002100000000000, 0.0000841600000000, 0.0000009200000000 ] - [ 0.0002421500000000, 0.0000337600000000, 0.0000045600000000 ] - [ -0.0000009600000000, -0.0000528100000000, 0.0000145700000000 ] - [ -0.0000334000000000, -0.0000466600000000, -0.0000113700000000 ] - [ -0.0000332900000000, 0.0000554000000000, -0.0000112600000000 ] - [ -0.0000008300000000, 0.0000615100000000, 0.0000146400000000 ] - [ -0.0002640500000000, -0.0000034800000000, -0.0000680800000000 ] - [ 0.0002177700000000, -0.0000035600000000, -0.0000086000000000 ] - [ -0.0001488200000000, -0.0000036000000000, 0.0000459000000000 ] - [ 0.0002642500000000, -0.0000036400000000, 0.0000473400000000 ] - [ 0.0001719900000000, 0.0003798500000000, 0.0002041600000000 ] - [ 0.0002395700000000, -0.0007173400000000, 0.0000104500000000 ] - [ 0.0002401200000000, 0.0006630600000000, 0.0000109400000000 ] - [ 0.0001724500000000, -0.0004370900000000, 0.0002044000000000 ] - [ -0.0014846500000000, 0.0000276700000000, 0.0005277800000000 ] - [ 0.0011922800000000, 0.0000279600000000, -0.0008661400000000 ] - [ -0.0006805700000000, 0.0000277500000000, 0.0007416600000000 ] - [ 0.0003499000000000, 0.0000278200000000, -0.0000459200000000 ] - [ -0.0031313400000000, 0.0019560200000000, 0.0007220300000000 ] - [ 0.0029401300000000, -0.0020719500000000, 0.0019989300000000 ] - [ -0.0013973900000000, 0.0002531800000000, -0.0000983100000000 ] - [ 0.0018613900000000, -0.0014037800000000, -0.0022953700000000 ] - [ -0.0014746000000000, -0.0007007800000000, 0.0002588000000000 ] - [ 0.0013996600000000, 0.0045157000000000, 0.0014127500000000 ] - [ -0.0021069600000000, -0.0019369000000000, -0.0004208600000000 ] - [ 0.0022653800000000, 0.0014682000000000, -0.0005125900000000 ] - [ 0.0022644900000000, -0.0014724700000000, -0.0005215900000000 ] - [ -0.0021027300000000, 0.0019273100000000, -0.0004214000000000 ] - [ 0.0013972600000000, -0.0045341500000000, 0.0014134000000000 ] - [ -0.0014735200000000, 0.0007019900000000, 0.0002570300000000 ] - [ 0.0018647100000000, 0.0014079400000000, -0.0022931800000000 ] - [ -0.0013963300000000, -0.0002515500000000, -0.0000928200000000 ] - [ 0.0029401500000000, 0.0020979900000000, 0.0020042600000000 ] - [ -0.0031278900000000, -0.0019491700000000, 0.0007198400000000 ] - [ 0.0026481400000000, -0.0002275000000000, -0.0004193500000000 ] - [ -0.0024583200000000, -0.0002340500000000, 0.0013139800000000 ] - [ 0.0161651700000000, 0.0066737000000000, 0.0031362900000000 ] - [ -0.0055095000000000, 0.0029182300000000, -0.0038726400000000 ] - [ 0.0181535500000000, -0.0114981100000000, 0.0073486800000000 ] - [ -0.0059255500000000, -0.0030614400000000, 0.0032966000000000 ] - [ 0.0021644600000000, 0.0002610700000000, 0.0002710200000000 ] - [ -0.0020837900000000, -0.0000436700000000, -0.0014034000000000 ] - [ -0.0059176800000000, 0.0030148500000000, 0.0032958600000000 ] - [ 0.0187548800000000, 0.0121101300000000, 0.0080581900000000 ] - [ -0.0020904400000000, 0.0000341900000000, -0.0013622600000000 ] - [ 0.0021892000000000, -0.0002489600000000, 0.0002932100000000 ] - [ -0.0055028100000000, -0.0028790500000000, -0.0037848100000000 ] - [ 0.0165950200000000, -0.0070779400000000, 0.0027091800000000 ] - [ -0.0024685600000000, 0.0002478100000000, 0.0013497800000000 ] - [ 0.0026784100000000, 0.0002174100000000, -0.0003789600000000 ] - [ -0.0003041100000000, 0.0003655200000000, -0.0002348600000000 ] - [ 0.0003010500000000, -0.0000127100000000, -0.0001524700000000 ] - [ -0.0002975200000000, 0.0001682700000000, 0.0001101600000000 ] - [ 0.0003071800000000, -0.0004286600000000, 0.0001588400000000 ] - [ -0.0002807300000000, -0.0001352400000000, -0.0000835600000000 ] - [ 0.0002718400000000, 0.0002852000000000, -0.0000126500000000 ] - [ -0.0002179600000000, -0.0002595100000000, 0.0000089100000000 ] - [ 0.0002287700000000, 0.0000360200000000, -0.0000335600000000 ] - [ 0.0002717800000000, -0.0003010300000000, 0.0000241300000000 ] - [ -0.0002806800000000, 0.0001201300000000, -0.0000466000000000 ] - [ 0.0002284400000000, -0.0000507700000000, 0.0000027800000000 ] - [ -0.0002177100000000, 0.0002444300000000, 0.0000448300000000 ] - [ 0.0003074100000000, 0.0004415900000000, 0.0001958400000000 ] - [ -0.0002979000000000, -0.0001555000000000, 0.0001461600000000 ] - [ 0.0003005600000000, 0.0000261000000000, -0.0001172300000000 ] - [ -0.0003034500000000, -0.0003517200000000, -0.0001987400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0014144700000000, 0.0021212200000000, 0.0018964100000000 ] - [ -0.0034790800000000, 0.0011588200000000, 0.0004828100000000 ] - [ -0.0008561800000000, 0.0042583200000000, -0.0070346300000000 ] - [ 0.0000387100000000, -0.0010628900000000, 0.0005267100000000 ] - [ -0.0030824000000000, 0.0082222700000000, 0.0032226000000000 ] - [ 0.0029034300000000, 0.0004124600000000, -0.0009042300000000 ] - [ 0.0001155100000000, -0.0006917800000000, -0.0016892800000000 ] - [ -0.0000369400000000, -0.0010398900000000, -0.0002759500000000 ] - [ -0.0029034300000000, 0.0004124600000000, 0.0009042300000000 ] - [ 0.0030824000000000, 0.0082222700000000, -0.0032226000000000 ] - [ 0.0000369400000000, -0.0010398900000000, 0.0002759500000000 ] - [ -0.0001155100000000, -0.0006917800000000, 0.0016892800000000 ] - [ -0.0000387100000000, -0.0010628900000000, -0.0005267100000000 ] - [ 0.0008561800000000, 0.0042583200000000, 0.0070346300000000 ] - [ 0.0034790800000000, 0.0011588200000000, -0.0004828100000000 ] - [ -0.0014144700000000, 0.0021212200000000, -0.0018964100000000 ] - [ -0.0012784300000000, 0.0020986400000000, -0.0015394300000000 ] - [ 0.0017368200000000, 0.0003744700000000, -0.0020126700000000 ] - [ -0.0017368200000000, 0.0003744700000000, 0.0020126700000000 ] - [ 0.0012784300000000, 0.0020986400000000, 0.0015394300000000 ] - [ 0.0000000000000000, 0.0008169600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001237100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006880100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000527800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0938542400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005463200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005236600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0017058200000000, 0.0000000000000000 ] - [ -0.0028326900000000, -0.0076113300000000, -0.0031191000000000 ] - [ -0.0034675000000000, -0.0075632700000000, 0.0034835600000000 ] - [ 0.0034675000000000, -0.0075632700000000, -0.0034835600000000 ] - [ 0.0028326900000000, -0.0076113300000000, 0.0031191000000000 ] - [ 0.0002088100000000, -0.0054306100000000, 0.0006047800000000 ] - [ -0.0008859000000000, -0.0010723200000000, -0.0002426700000000 ] - [ -0.0002088100000000, -0.0054306100000000, -0.0006047800000000 ] - [ 0.0008859000000000, -0.0010723200000000, 0.0002426700000000 ] - [ -0.0001140900000000, -0.0056908000000000, 0.0003552600000000 ] - [ 0.0001140900000000, -0.0056908000000000, -0.0003552600000000 ] - [ 0.0001609100000000, -0.0010774300000000, -0.0009311000000000 ] - [ -0.0001609100000000, -0.0010774300000000, 0.0009311000000000 ] - [ 0.0000662300000000, 0.0012200800000000, -0.0018179100000000 ] - [ -0.0004902700000000, -0.0001087800000000, -0.0004552900000000 ] - [ -0.0000662300000000, 0.0012200800000000, 0.0018179100000000 ] - [ 0.0004902700000000, -0.0001087800000000, 0.0004552900000000 ] - [ 0.0009870200000000, 0.0012039200000000, 0.0007286100000000 ] - [ -0.0009870200000000, 0.0012039200000000, -0.0007286100000000 ] - [ 0.0013139200000000, 0.0003126600000000, -0.0013228300000000 ] - [ -0.0013139200000000, 0.0003126600000000, 0.0013228300000000 ] - [ -0.0003589200000000, 0.0011229900000000, -0.0004480400000000 ] - [ 0.0001518100000000, 0.0010265300000000, -0.0004849900000000 ] - [ -0.0001624200000000, 0.0008797800000000, -0.0001137600000000 ] - [ -0.0000269900000000, 0.0011559000000000, -0.0000519000000000 ] - [ 0.0001951800000000, 0.0008419000000000, 0.0002188900000000 ] - [ -0.0001652400000000, 0.0010883200000000, 0.0002364100000000 ] - [ 0.0001567400000000, 0.0007781200000000, 0.0003466100000000 ] - [ -0.0001635700000000, 0.0009752000000000, 0.0003538900000000 ] - [ 0.0001652400000000, 0.0010883200000000, -0.0002364100000000 ] - [ -0.0001951800000000, 0.0008419000000000, -0.0002188900000000 ] - [ 0.0001635700000000, 0.0009752000000000, -0.0003538900000000 ] - [ -0.0001567400000000, 0.0007781200000000, -0.0003466100000000 ] - [ 0.0000269900000000, 0.0011559000000000, 0.0000519000000000 ] - [ 0.0001624200000000, 0.0008797800000000, 0.0001137600000000 ] - [ -0.0001518100000000, 0.0010265300000000, 0.0004849900000000 ] - [ 0.0003589200000000, 0.0011229900000000, 0.0004480400000000 ] - [ 0.0002040200000000, 0.0009818800000000, 0.0000013400000000 ] - [ -0.0004875700000000, 0.0004626800000000, 0.0005021300000000 ] - [ -0.0002040200000000, 0.0009818800000000, -0.0000013400000000 ] - [ 0.0004875700000000, 0.0004626800000000, -0.0005021300000000 ] - [ -0.0011393400000000, 0.0013406200000000, -0.0007735300000000 ] - [ 0.0011393400000000, 0.0013406200000000, 0.0007735300000000 ] - [ -0.0002295500000000, 0.0002682700000000, -0.0002613500000000 ] - [ 0.0002295500000000, 0.0002682700000000, 0.0002613500000000 ] - [ 0.0000261500000000, 0.0009264900000000, 0.0000538900000000 ] - [ -0.0000261500000000, 0.0009264900000000, -0.0000538900000000 ] - [ 0.0000271300000000, 0.0008690000000000, 0.0000130100000000 ] - [ -0.0000271300000000, 0.0008690000000000, -0.0000130100000000 ] - [ 0.0000798400000000, 0.0009596500000000, -0.0000463100000000 ] - [ 0.0000296200000000, 0.0008701500000000, -0.0000592500000000 ] - [ -0.0000798400000000, 0.0009596500000000, 0.0000463100000000 ] - [ -0.0000296200000000, 0.0008701500000000, 0.0000592500000000 ] - [ -0.0000573500000000, 0.0009006300000000, -0.0000897300000000 ] - [ -0.0000510800000000, 0.0008938400000000, -0.0000129700000000 ] - [ 0.0000510800000000, 0.0008938400000000, 0.0000129700000000 ] - [ 0.0000573500000000, 0.0009006300000000, 0.0000897300000000 ] - [ 0.0000000000000000, 0.0009880500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008699500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008892300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008511500000000, 0.0000000000000000 ] - [ 0.0006660200000000, 0.0006425900000000, 0.0005305700000000 ] - [ -0.0003939000000000, 0.0008593800000000, -0.0000043100000000 ] - [ 0.0003939000000000, 0.0008593800000000, 0.0000043100000000 ] - [ -0.0006660200000000, 0.0006425900000000, -0.0005305700000000 ] - [ 0.0000000000000000, 0.0014191100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007607600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003786300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000982100000000, 0.0000000000000000 ] - [ 0.0022994800000000, -0.0017120100000000, 0.0004743500000000 ] - [ -0.0004172300000000, -0.0045292800000000, 0.0020630700000000 ] - [ 0.0009276900000000, -0.0002204800000000, -0.0010482200000000 ] - [ 0.0001880400000000, -0.0012790100000000, -0.0026856500000000 ] - [ -0.0008073100000000, 0.0000262500000000, -0.0000293800000000 ] - [ 0.0008489100000000, -0.0044683800000000, -0.0011099100000000 ] - [ -0.0014872000000000, -0.0027961100000000, -0.0000676900000000 ] - [ 0.0010589400000000, -0.0030078100000000, 0.0006887300000000 ] - [ -0.0010589400000000, -0.0030078100000000, -0.0006887300000000 ] - [ 0.0014872000000000, -0.0027961100000000, 0.0000676900000000 ] - [ -0.0008489100000000, -0.0044683800000000, 0.0011099100000000 ] - [ 0.0008073100000000, 0.0000262500000000, 0.0000293800000000 ] - [ -0.0001880400000000, -0.0012790100000000, 0.0026856500000000 ] - [ -0.0009276900000000, -0.0002204800000000, 0.0010482200000000 ] - [ 0.0004172300000000, -0.0045292800000000, -0.0020630700000000 ] - [ -0.0022994800000000, -0.0017120100000000, -0.0004743500000000 ] - [ -0.0020690200000000, 0.0031914900000000, 0.0005493100000000 ] - [ 0.0020762700000000, 0.0013333700000000, -0.0020586200000000 ] - [ 0.0061288300000000, 0.0221183000000000, -0.0002901400000000 ] - [ -0.0009313500000000, 0.0028637200000000, 0.0009137600000000 ] - [ -0.0079694900000000, 0.0298835400000000, -0.0088417300000000 ] - [ 0.0003674500000000, 0.0034433900000000, 0.0024528600000000 ] - [ 0.0012024600000000, 0.0030196200000000, 0.0010951100000000 ] - [ -0.0013566200000000, 0.0011968100000000, -0.0015647800000000 ] - [ -0.0003674500000000, 0.0034433900000000, -0.0024528600000000 ] - [ 0.0079694900000000, 0.0298835400000000, 0.0088417300000000 ] - [ 0.0013566200000000, 0.0011968100000000, 0.0015647800000000 ] - [ -0.0012024600000000, 0.0030196200000000, -0.0010951100000000 ] - [ 0.0009313500000000, 0.0028637200000000, -0.0009137600000000 ] - [ -0.0061288300000000, 0.0221183000000000, 0.0002901400000000 ] - [ -0.0020762700000000, 0.0013333700000000, 0.0020586200000000 ] - [ 0.0020690200000000, 0.0031914900000000, -0.0005493100000000 ] - [ 0.0001092200000000, -0.0013473000000000, 0.0004641000000000 ] - [ -0.0001110800000000, -0.0014727800000000, 0.0003985600000000 ] - [ 0.0000567300000000, -0.0015602600000000, 0.0000217200000000 ] - [ -0.0000232200000000, -0.0019105800000000, 0.0000915400000000 ] - [ -0.0000992900000000, -0.0014846900000000, -0.0003060400000000 ] - [ 0.0000864600000000, -0.0018013700000000, -0.0002968000000000 ] - [ -0.0001249900000000, -0.0013992500000000, -0.0002049400000000 ] - [ 0.0001111100000000, -0.0016180700000000, -0.0002613300000000 ] - [ -0.0000864600000000, -0.0018013700000000, 0.0002968000000000 ] - [ 0.0000992900000000, -0.0014846900000000, 0.0003060400000000 ] - [ -0.0001111100000000, -0.0016180700000000, 0.0002613300000000 ] - [ 0.0001249900000000, -0.0013992500000000, 0.0002049400000000 ] - [ 0.0000232200000000, -0.0019105800000000, -0.0000915400000000 ] - [ -0.0000567300000000, -0.0015602600000000, -0.0000217200000000 ] - [ 0.0001110800000000, -0.0014727800000000, -0.0003985600000000 ] - [ -0.0001092200000000, -0.0013473000000000, -0.0004641000000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0014351900000000, -0.0020177600000000, -0.0019254800000000 ] - [ 0.0034896600000000, -0.0010202200000000, -0.0004758800000000 ] - [ 0.0008624700000000, -0.0041152000000000, 0.0070357400000000 ] - [ -0.0000400700000000, 0.0012096400000000, -0.0005261200000000 ] - [ 0.0029962900000000, -0.0082241600000000, -0.0031720900000000 ] - [ -0.0029025100000000, -0.0005561300000000, 0.0009105900000000 ] - [ -0.0001158400000000, 0.0005485100000000, 0.0016902400000000 ] - [ 0.0000370100000000, 0.0008947100000000, 0.0002780300000000 ] - [ 0.0029025100000000, -0.0005561300000000, -0.0009105900000000 ] - [ -0.0029962900000000, -0.0082241600000000, 0.0031720900000000 ] - [ -0.0000370100000000, 0.0008947100000000, -0.0002780300000000 ] - [ 0.0001158400000000, 0.0005485100000000, -0.0016902400000000 ] - [ 0.0000400700000000, 0.0012096400000000, 0.0005261200000000 ] - [ -0.0008624700000000, -0.0041152000000000, -0.0070357400000000 ] - [ -0.0034896600000000, -0.0010202200000000, 0.0004758800000000 ] - [ 0.0014351900000000, -0.0020177600000000, 0.0019254800000000 ] - [ 0.0012828400000000, -0.0021612000000000, 0.0015425700000000 ] - [ -0.0017180900000000, -0.0004270000000000, 0.0019886900000000 ] - [ 0.0017180900000000, -0.0004270000000000, -0.0019886900000000 ] - [ -0.0012828400000000, -0.0021612000000000, -0.0015425700000000 ] - [ 0.0000000000000000, -0.0007698200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000669500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006283000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000045400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0932962200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005350000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005143300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0016973900000000, 0.0000000000000000 ] - [ 0.0028155000000000, 0.0075825500000000, 0.0030968300000000 ] - [ 0.0035014500000000, 0.0076307500000000, -0.0035186700000000 ] - [ -0.0035014500000000, 0.0076307500000000, 0.0035186700000000 ] - [ -0.0028155000000000, 0.0075825500000000, -0.0030968300000000 ] - [ -0.0002101900000000, 0.0054510000000000, -0.0004782400000000 ] - [ 0.0008876200000000, 0.0010789800000000, 0.0002464100000000 ] - [ 0.0002101900000000, 0.0054510000000000, 0.0004782400000000 ] - [ -0.0008876200000000, 0.0010789800000000, -0.0002464100000000 ] - [ 0.0002420700000000, 0.0056889900000000, -0.0003607600000000 ] - [ -0.0002420700000000, 0.0056889900000000, 0.0003607600000000 ] - [ -0.0001564300000000, 0.0010687200000000, 0.0009316100000000 ] - [ 0.0001564300000000, 0.0010687200000000, -0.0009316100000000 ] - [ -0.0000811900000000, -0.0012864800000000, 0.0018159000000000 ] - [ 0.0004940400000000, 0.0000505200000000, 0.0004590200000000 ] - [ 0.0000811900000000, -0.0012864800000000, -0.0018159000000000 ] - [ -0.0004940400000000, 0.0000505200000000, -0.0004590200000000 ] - [ -0.0009852200000000, -0.0011394500000000, -0.0007223900000000 ] - [ 0.0009852200000000, -0.0011394500000000, 0.0007223900000000 ] - [ -0.0013129100000000, -0.0002522600000000, 0.0013229600000000 ] - [ 0.0013129100000000, -0.0002522600000000, -0.0013229600000000 ] - [ 0.0003579300000000, -0.0009830800000000, 0.0004499400000000 ] - [ -0.0001539300000000, -0.0008866800000000, 0.0004882100000000 ] - [ 0.0001607600000000, -0.0007372600000000, 0.0001195700000000 ] - [ 0.0000265300000000, -0.0010181800000000, 0.0000567000000000 ] - [ -0.0001948700000000, -0.0009799600000000, -0.0002136600000000 ] - [ 0.0001672600000000, -0.0012290400000000, -0.0002308700000000 ] - [ -0.0001573300000000, -0.0009172800000000, -0.0003424600000000 ] - [ 0.0001640700000000, -0.0011141800000000, -0.0003491600000000 ] - [ -0.0001672600000000, -0.0012290400000000, 0.0002308700000000 ] - [ 0.0001948700000000, -0.0009799600000000, 0.0002136600000000 ] - [ -0.0001640700000000, -0.0011141800000000, 0.0003491600000000 ] - [ 0.0001573300000000, -0.0009172800000000, 0.0003424600000000 ] - [ -0.0000265300000000, -0.0010181800000000, -0.0000567000000000 ] - [ -0.0001607600000000, -0.0007372600000000, -0.0001195700000000 ] - [ 0.0001539300000000, -0.0008866800000000, -0.0004882100000000 ] - [ -0.0003579300000000, -0.0009830800000000, -0.0004499400000000 ] - [ -0.0001988200000000, -0.0010389200000000, -0.0000063000000000 ] - [ 0.0004873900000000, -0.0005180100000000, -0.0005022700000000 ] - [ 0.0001988200000000, -0.0010389200000000, 0.0000063000000000 ] - [ -0.0004873900000000, -0.0005180100000000, 0.0005022700000000 ] - [ 0.0011248300000000, -0.0012760600000000, 0.0007567700000000 ] - [ -0.0011248300000000, -0.0012760600000000, -0.0007567700000000 ] - [ 0.0002325100000000, -0.0002122200000000, 0.0002667400000000 ] - [ -0.0002325100000000, -0.0002122200000000, -0.0002667400000000 ] - [ -0.0000264300000000, -0.0009339900000000, -0.0000539900000000 ] - [ 0.0000264300000000, -0.0009339900000000, 0.0000539900000000 ] - [ -0.0000271200000000, -0.0008764300000000, -0.0000130700000000 ] - [ 0.0000271200000000, -0.0008764300000000, 0.0000130700000000 ] - [ -0.0000798100000000, -0.0009509400000000, 0.0000455300000000 ] - [ -0.0000291900000000, -0.0008610900000000, 0.0000589600000000 ] - [ 0.0000798100000000, -0.0009509400000000, -0.0000455300000000 ] - [ 0.0000291900000000, -0.0008610900000000, -0.0000589600000000 ] - [ 0.0000569800000000, -0.0008920600000000, 0.0000893000000000 ] - [ 0.0000509800000000, -0.0008852000000000, 0.0000125400000000 ] - [ -0.0000509800000000, -0.0008852000000000, -0.0000125400000000 ] - [ -0.0000569800000000, -0.0008920600000000, -0.0000893000000000 ] - [ 0.0000000000000000, -0.0009956300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008772400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008968200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008584200000000, 0.0000000000000000 ] - [ -0.0006718000000000, -0.0007026800000000, -0.0005343300000000 ] - [ 0.0003935100000000, -0.0009138500000000, 0.0000030700000000 ] - [ -0.0003935100000000, -0.0009138500000000, -0.0000030700000000 ] - [ 0.0006718000000000, -0.0007026800000000, 0.0005343300000000 ] - [ 0.0000000000000000, -0.0013561000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007060300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003229100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000421000000000, 0.0000000000000000 ] - [ -0.0022969500000000, 0.0017236600000000, -0.0004624900000000 ] - [ 0.0004368400000000, 0.0045336300000000, -0.0020526900000000 ] - [ -0.0009200700000000, 0.0002212300000000, 0.0010428600000000 ] - [ -0.0001883800000000, 0.0012841800000000, 0.0026921400000000 ] - [ 0.0008081500000000, -0.0000337600000000, 0.0000335000000000 ] - [ -0.0008518400000000, 0.0044466400000000, 0.0011118600000000 ] - [ 0.0014864100000000, 0.0027949300000000, 0.0000705900000000 ] - [ -0.0010677800000000, 0.0030179000000000, -0.0006841300000000 ] - [ 0.0010677800000000, 0.0030179000000000, 0.0006841300000000 ] - [ -0.0014864100000000, 0.0027949300000000, -0.0000705900000000 ] - [ 0.0008518400000000, 0.0044466400000000, -0.0011118600000000 ] - [ -0.0008081500000000, -0.0000337600000000, -0.0000335000000000 ] - [ 0.0001883800000000, 0.0012841800000000, -0.0026921400000000 ] - [ 0.0009200700000000, 0.0002212300000000, -0.0010428600000000 ] - [ -0.0004368400000000, 0.0045336300000000, 0.0020526900000000 ] - [ 0.0022969500000000, 0.0017236600000000, 0.0004624900000000 ] - [ 0.0020365000000000, -0.0032033000000000, -0.0005868300000000 ] - [ -0.0020802900000000, -0.0013142000000000, 0.0020280900000000 ] - [ -0.0065682200000000, -0.0225272600000000, 0.0007018900000000 ] - [ 0.0009377800000000, -0.0028705000000000, -0.0009202900000000 ] - [ 0.0072892700000000, -0.0293543500000000, 0.0081647000000000 ] - [ -0.0003643200000000, -0.0034313800000000, -0.0025220100000000 ] - [ -0.0012343500000000, -0.0030113000000000, -0.0011236000000000 ] - [ 0.0013561200000000, -0.0012090000000000, 0.0015274500000000 ] - [ 0.0003643200000000, -0.0034313800000000, 0.0025220100000000 ] - [ -0.0072892700000000, -0.0293543500000000, -0.0081647000000000 ] - [ -0.0013561200000000, -0.0012090000000000, -0.0015274500000000 ] - [ 0.0012343500000000, -0.0030113000000000, 0.0011236000000000 ] - [ -0.0009377800000000, -0.0028705000000000, 0.0009202900000000 ] - [ 0.0065682200000000, -0.0225272600000000, -0.0007018900000000 ] - [ 0.0020802900000000, -0.0013142000000000, -0.0020280900000000 ] - [ -0.0020365000000000, -0.0032033000000000, 0.0005868300000000 ] - [ -0.0001104900000000, 0.0013614900000000, -0.0005003400000000 ] - [ 0.0001120200000000, 0.0014867400000000, -0.0004333900000000 ] - [ -0.0000557500000000, 0.0015722000000000, -0.0000581800000000 ] - [ 0.0000228600000000, 0.0019231700000000, -0.0001304700000000 ] - [ 0.0001002400000000, 0.0014705900000000, 0.0002686600000000 ] - [ -0.0000874500000000, 0.0017881200000000, 0.0002609000000000 ] - [ 0.0001249200000000, 0.0013847000000000, 0.0001684600000000 ] - [ -0.0001111000000000, 0.0016048700000000, 0.0002238500000000 ] - [ 0.0000874500000000, 0.0017881200000000, -0.0002609000000000 ] - [ -0.0001002400000000, 0.0014705900000000, -0.0002686600000000 ] - [ 0.0001111000000000, 0.0016048700000000, -0.0002238500000000 ] - [ -0.0001249200000000, 0.0013847000000000, -0.0001684600000000 ] - [ -0.0000228600000000, 0.0019231700000000, 0.0001304700000000 ] - [ 0.0000557500000000, 0.0015722000000000, 0.0000581800000000 ] - [ -0.0001120200000000, 0.0014867400000000, 0.0004333900000000 ] - [ 0.0001104900000000, 0.0013614900000000, 0.0005003400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0011894600000000, 0.0030217100000000, -0.0000230200000000 ] - [ -0.0032222000000000, 0.0018359000000000, -0.0000050100000000 ] - [ 0.0007257600000000, -0.0036352800000000, 0.0060086500000000 ] - [ 0.0003124100000000, -0.0006051900000000, 0.0003421500000000 ] - [ -0.0020512500000000, 0.0041952200000000, -0.0014776000000000 ] - [ 0.0030224600000000, 0.0012493200000000, -0.0013155900000000 ] - [ 0.0001173100000000, -0.0000593200000000, 0.0023179300000000 ] - [ -0.0003098100000000, -0.0000590000000000, 0.0007521400000000 ] - [ 0.0030093600000000, -0.0013910200000000, -0.0013176600000000 ] - [ -0.0020491700000000, -0.0043428300000000, -0.0014749900000000 ] - [ -0.0003159500000000, -0.0000806700000000, 0.0007464500000000 ] - [ 0.0001189600000000, -0.0000714800000000, 0.0023061300000000 ] - [ 0.0003052700000000, 0.0007486300000000, 0.0003443500000000 ] - [ 0.0007288500000000, 0.0038113500000000, 0.0060553500000000 ] - [ -0.0032276200000000, -0.0016933000000000, -0.0000114200000000 ] - [ 0.0011972500000000, -0.0029053800000000, -0.0000258500000000 ] - [ 0.0012732300000000, -0.0024653100000000, 0.0015074300000000 ] - [ -0.0006489600000000, -0.0003650000000000, 0.0004690500000000 ] - [ -0.0006487600000000, 0.0003065500000000, 0.0004644100000000 ] - [ 0.0012743100000000, 0.0024061100000000, 0.0015046300000000 ] - [ 0.0005057600000000, 0.0000269300000000, -0.0019332100000000 ] - [ -0.0010615200000000, 0.0000293000000000, -0.0013801400000000 ] - [ 0.0017032300000000, 0.0000309500000000, 0.0025933000000000 ] - [ -0.0000504600000000, 0.0000289400000000, 0.0005101800000000 ] - [ -0.0075589900000000, -0.0001492500000000, -0.1040431700000000 ] - [ 0.0005328100000000, -0.0000039700000000, -0.0003867700000000 ] - [ -0.0000457600000000, -0.0000040800000000, 0.0075450700000000 ] - [ -0.0000643800000000, -0.0000055300000000, 0.0011739900000000 ] - [ 0.0024993400000000, 0.0035188300000000, 0.0013659400000000 ] - [ -0.0022800900000000, -0.0031193400000000, 0.0013658600000000 ] - [ -0.0022748000000000, 0.0030963700000000, 0.0013434300000000 ] - [ 0.0024956300000000, -0.0034828700000000, 0.0013431600000000 ] - [ 0.0002108500000000, 0.0005441800000000, 0.0239566100000000 ] - [ 0.0001008800000000, -0.0002412700000000, 0.0000006000000000 ] - [ 0.0002259600000000, -0.0005388700000000, 0.0245230900000000 ] - [ 0.0001011700000000, 0.0002478400000000, -0.0000051000000000 ] - [ 0.0011078800000000, 0.0003549900000000, -0.0075997900000000 ] - [ 0.0009801700000000, -0.0003608100000000, -0.0076065300000000 ] - [ 0.0000742200000000, -0.0009367700000000, 0.0020471500000000 ] - [ 0.0000826500000000, 0.0009260100000000, 0.0020469300000000 ] - [ -0.0008385500000000, -0.0012418300000000, 0.0006724800000000 ] - [ 0.0005550900000000, -0.0001872400000000, 0.0003554400000000 ] - [ -0.0008373900000000, 0.0011769200000000, 0.0006629100000000 ] - [ 0.0005545700000000, 0.0001289500000000, 0.0003516800000000 ] - [ -0.0001210800000000, -0.0011800700000000, -0.0021022800000000 ] - [ -0.0001171500000000, 0.0012358400000000, -0.0021040900000000 ] - [ -0.0006867600000000, 0.0000134900000000, 0.0015077100000000 ] - [ -0.0006892500000000, 0.0000426000000000, 0.0015157800000000 ] - [ 0.0001755400000000, -0.0002660500000000, -0.0003820000000000 ] - [ -0.0001042700000000, -0.0001086300000000, -0.0002587200000000 ] - [ 0.0000528500000000, 0.0002212600000000, 0.0001760600000000 ] - [ -0.0001666800000000, 0.0005834200000000, 0.0002383900000000 ] - [ -0.0001948200000000, -0.0002710300000000, -0.0001942500000000 ] - [ 0.0002045000000000, 0.0001000600000000, -0.0002582000000000 ] - [ -0.0000831900000000, -0.0001198600000000, 0.0002622100000000 ] - [ 0.0000964700000000, -0.0000624500000000, 0.0002788800000000 ] - [ 0.0002049900000000, -0.0002400600000000, -0.0002640200000000 ] - [ -0.0001945200000000, 0.0001310200000000, -0.0002001900000000 ] - [ 0.0000969000000000, -0.0000768300000000, 0.0002738600000000 ] - [ -0.0000826600000000, -0.0000194900000000, 0.0002576500000000 ] - [ -0.0001665700000000, -0.0004425600000000, 0.0002339400000000 ] - [ 0.0000532600000000, -0.0000801300000000, 0.0001713400000000 ] - [ -0.0001034400000000, 0.0002498700000000, -0.0002636500000000 ] - [ 0.0001754900000000, 0.0004067500000000, -0.0003864700000000 ] - [ 0.0001929400000000, 0.0006980100000000, -0.0000459600000000 ] - [ -0.0003368800000000, 0.0004540800000000, 0.0002262700000000 ] - [ 0.0001874900000000, -0.0007532500000000, -0.0000414800000000 ] - [ -0.0003361900000000, -0.0005096200000000, 0.0002259200000000 ] - [ -0.0008459400000000, 0.0001520300000000, -0.0012898900000000 ] - [ -0.0008426500000000, -0.0000946300000000, -0.0012875800000000 ] - [ 0.0003443500000000, -0.0000809600000000, 0.0008138500000000 ] - [ 0.0003457300000000, 0.0001391100000000, 0.0008142400000000 ] - [ -0.0000334400000000, -0.0000576900000000, -0.0001720800000000 ] - [ -0.0000333900000000, 0.0000502200000000, -0.0001720900000000 ] - [ 0.0000455900000000, -0.0000166100000000, 0.0001728800000000 ] - [ 0.0000456900000000, 0.0000094600000000, 0.0001728600000000 ] - [ -0.0000005000000000, -0.0000415900000000, 0.0000233500000000 ] - [ -0.0000041700000000, -0.0000548000000000, -0.0000312900000000 ] - [ -0.0000004000000000, 0.0000501900000000, 0.0000234300000000 ] - [ -0.0000041200000000, 0.0000634200000000, -0.0000311400000000 ] - [ 0.0000141600000000, -0.0000852400000000, -0.0000228900000000 ] - [ -0.0000115800000000, -0.0000084500000000, 0.0000107600000000 ] - [ -0.0000117700000000, 0.0000170400000000, 0.0000108400000000 ] - [ 0.0000141600000000, 0.0000937600000000, -0.0000229100000000 ] - [ 0.0000676700000000, -0.0000037000000000, -0.0002033600000000 ] - [ 0.0000081300000000, -0.0000038200000000, -0.0001413800000000 ] - [ -0.0000463400000000, -0.0000037200000000, 0.0001496700000000 ] - [ -0.0000477600000000, -0.0000035800000000, 0.0001955800000000 ] - [ 0.0004164800000000, 0.0004506000000000, 0.0001377600000000 ] - [ -0.0002840800000000, 0.0007095100000000, -0.0000164300000000 ] - [ -0.0002830900000000, -0.0007635700000000, -0.0000149800000000 ] - [ 0.0004211800000000, -0.0005096000000000, 0.0001416900000000 ] - [ 0.0005663800000000, 0.0000272100000000, -0.0010979600000000 ] - [ 0.0006633200000000, 0.0000282100000000, -0.0007913300000000 ] - [ -0.0005102700000000, 0.0000293300000000, 0.0008769200000000 ] - [ -0.0000836600000000, 0.0000286800000000, 0.0003771800000000 ] - [ -0.0015842700000000, 0.0027823400000000, 0.0018279800000000 ] - [ 0.0006046800000000, 0.0013196500000000, 0.0016814300000000 ] - [ -0.0001683500000000, -0.0007232400000000, -0.0011880300000000 ] - [ 0.0009421200000000, -0.0014168600000000, -0.0029707200000000 ] - [ 0.0003744700000000, -0.0003321100000000, -0.0013206800000000 ] - [ -0.0003769000000000, -0.0034195100000000, -0.0025379100000000 ] - [ 0.0014184300000000, 0.0022870000000000, 0.0013035700000000 ] - [ -0.0013809400000000, 0.0017450000000000, 0.0029886500000000 ] - [ -0.0013862800000000, -0.0017407800000000, 0.0029849100000000 ] - [ 0.0014155700000000, -0.0022919300000000, 0.0013061500000000 ] - [ -0.0003803800000000, 0.0033832900000000, -0.0025370600000000 ] - [ 0.0003714100000000, 0.0003286900000000, -0.0013249500000000 ] - [ 0.0009414500000000, 0.0014114800000000, -0.0029819600000000 ] - [ -0.0001694500000000, 0.0007222900000000, -0.0011935200000000 ] - [ 0.0006005400000000, -0.0012978100000000, 0.0016810600000000 ] - [ -0.0015851200000000, -0.0027794200000000, 0.0018249700000000 ] - [ -0.0036789000000000, -0.0028861800000000, -0.0060296000000000 ] - [ 0.0013452500000000, 0.0003753300000000, -0.0024655000000000 ] - [ -0.0025735900000000, -0.0071558400000000, 0.0096907900000000 ] - [ -0.0006980900000000, 0.0003308800000000, 0.0023875200000000 ] - [ 0.0057429200000000, -0.0111416100000000, 0.0209315100000000 ] - [ -0.0000525600000000, 0.0001839200000000, 0.0028446100000000 ] - [ 0.0030986700000000, -0.0031330700000000, -0.0065601300000000 ] - [ -0.0012529500000000, -0.0002006500000000, -0.0025831500000000 ] - [ -0.0000630600000000, -0.0001726900000000, 0.0029057200000000 ] - [ 0.0064059900000000, 0.0117146300000000, 0.0215396600000000 ] - [ -0.0012469100000000, 0.0001915400000000, -0.0025546200000000 ] - [ 0.0030550500000000, 0.0030939600000000, -0.0065096500000000 ] - [ -0.0007024200000000, -0.0003382800000000, 0.0023923600000000 ] - [ -0.0021174700000000, 0.0067211100000000, 0.0092452000000000 ] - [ 0.0013449400000000, -0.0003590000000000, -0.0024203600000000 ] - [ -0.0037214000000000, 0.0029366300000000, -0.0060026600000000 ] - [ -0.0001312000000000, 0.0002932300000000, -0.0002279500000000 ] - [ 0.0001328400000000, 0.0001297600000000, -0.0002796900000000 ] - [ -0.0000227200000000, -0.0000705200000000, 0.0001394000000000 ] - [ 0.0000169800000000, -0.0003038800000000, 0.0003210700000000 ] - [ 0.0001091300000000, 0.0000034400000000, 0.0003188900000000 ] - [ -0.0001076000000000, -0.0003232300000000, 0.0002436900000000 ] - [ 0.0000683400000000, 0.0002222700000000, -0.0003123200000000 ] - [ -0.0000695800000000, 0.0000751200000000, -0.0003083700000000 ] - [ -0.0001074300000000, 0.0003084900000000, 0.0002797400000000 ] - [ 0.0001087800000000, -0.0000176300000000, 0.0003555600000000 ] - [ -0.0000699400000000, -0.0000895400000000, -0.0002714000000000 ] - [ 0.0000685000000000, -0.0002373800000000, -0.0002758900000000 ] - [ 0.0000169000000000, 0.0003175500000000, 0.0003576600000000 ] - [ -0.0000229800000000, 0.0000838900000000, 0.0001754900000000 ] - [ 0.0001325600000000, -0.0001168800000000, -0.0002433100000000 ] - [ -0.0001308600000000, -0.0002800200000000, -0.0001912100000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000252500000000, 0.0001776200000000, -0.0000906900000000 ] - [ -0.0000262700000000, -0.0000386000000000, 0.0000967600000000 ] - [ -0.0000270200000000, 0.0001737000000000, -0.0001678000000000 ] - [ -0.0000276200000000, -0.0000368100000000, 0.0001723200000000 ] - [ -0.0049478000000000, 0.0084749900000000, -0.0026423700000000 ] - [ -0.0049422100000000, -0.0086264600000000, 0.0026133900000000 ] - [ -0.0056810100000000, 0.0069645200000000, 0.0077879900000000 ] - [ -0.0057253000000000, -0.0071721800000000, -0.0078361700000000 ] - [ 0.0267422900000000, 0.0004379700000000, -0.0001211200000000 ] - [ -0.0045165300000000, -0.0000703400000000, -0.0000025800000000 ] - [ 0.0043413800000000, -0.0000719500000000, 0.0000002300000000 ] - [ -0.0024066000000000, -0.0000685600000000, -0.0000034500000000 ] - [ 0.0001871700000000, 0.0000694000000000, -0.0000018600000000 ] - [ -0.0001391600000000, 0.0000707700000000, -0.0000007700000000 ] - [ 0.0002441900000000, 0.0000686000000000, -0.0000037900000000 ] - [ -0.0001569100000000, 0.0000692600000000, -0.0000036300000000 ] - [ 0.0448795500000000, -0.0115440400000000, -0.0271475800000000 ] - [ -0.0116163500000000, -0.0008144700000000, 0.0030873300000000 ] - [ 0.0052592400000000, 0.0020161700000000, -0.0094937900000000 ] - [ -0.0039700300000000, -0.0007254400000000, 0.0030741700000000 ] - [ -0.0001451300000000, 0.0000456000000000, -0.0000227200000000 ] - [ 0.0001455800000000, -0.0000026200000000, 0.0000203900000000 ] - [ -0.0001414900000000, 0.0000658000000000, -0.0000263600000000 ] - [ 0.0001403500000000, -0.0000188200000000, 0.0000270300000000 ] - [ -0.0031312000000000, 0.0022994100000000, -0.0015889000000000 ] - [ 0.0029315500000000, -0.0004310800000000, 0.0005969400000000 ] - [ -0.0013932500000000, 0.0009168800000000, -0.0001678600000000 ] - [ 0.0018587100000000, 0.0001803300000000, 0.0009390000000000 ] - [ 0.0022718600000000, 0.0010671200000000, 0.0013878200000000 ] - [ -0.0021029600000000, -0.0014794200000000, -0.0014114300000000 ] - [ 0.0014049900000000, 0.0008448600000000, 0.0003808300000000 ] - [ -0.0014775900000000, -0.0008038900000000, -0.0003757100000000 ] - [ -0.0021073500000000, 0.0014947300000000, 0.0014225700000000 ] - [ 0.0022581700000000, -0.0010597900000000, -0.0013785400000000 ] - [ -0.0014702400000000, 0.0008116700000000, 0.0003687100000000 ] - [ 0.0013922800000000, -0.0008555500000000, -0.0003763900000000 ] - [ 0.0029488000000000, 0.0004234200000000, -0.0006074500000000 ] - [ -0.0031286100000000, -0.0022975300000000, 0.0015804700000000 ] - [ 0.0018678900000000, -0.0001963300000000, -0.0009445300000000 ] - [ -0.0014002600000000, -0.0009311300000000, 0.0001684000000000 ] - [ -0.0116220900000000, 0.0007713700000000, -0.0030467500000000 ] - [ 0.0426418000000000, 0.0106388700000000, 0.0245770100000000 ] - [ -0.0039760600000000, 0.0006680400000000, -0.0030896800000000 ] - [ 0.0052743200000000, -0.0020831100000000, 0.0094993000000000 ] - [ 0.0001464300000000, 0.0000574100000000, -0.0000209300000000 ] - [ -0.0001456400000000, 0.0000094600000000, 0.0000223600000000 ] - [ 0.0001406400000000, 0.0000737900000000, -0.0000251900000000 ] - [ -0.0001428200000000, -0.0000104000000000, 0.0000288100000000 ] - [ 0.0267422900000000, -0.0004379700000000, 0.0001211200000000 ] - [ -0.0045165300000000, 0.0000703400000000, 0.0000025800000000 ] - [ 0.0043413800000000, 0.0000719500000000, -0.0000002300000000 ] - [ -0.0024066000000000, 0.0000685600000000, 0.0000034500000000 ] - [ 0.0001871700000000, -0.0000694000000000, 0.0000018600000000 ] - [ -0.0001391600000000, -0.0000707700000000, 0.0000007700000000 ] - [ 0.0002441900000000, -0.0000686000000000, 0.0000037900000000 ] - [ -0.0001569100000000, -0.0000692600000000, 0.0000036300000000 ] - [ -0.0000252500000000, -0.0001776200000000, 0.0000906900000000 ] - [ -0.0000262700000000, 0.0000386000000000, -0.0000967600000000 ] - [ -0.0000270200000000, -0.0001737000000000, 0.0001678000000000 ] - [ -0.0000276200000000, 0.0000368100000000, -0.0001723200000000 ] - [ -0.0049478000000000, -0.0084749900000000, 0.0026423700000000 ] - [ -0.0049422100000000, 0.0086264600000000, -0.0026133900000000 ] - [ -0.0056810100000000, -0.0069645200000000, -0.0077879900000000 ] - [ -0.0057253000000000, 0.0071721800000000, 0.0078361700000000 ] - [ -0.0001451300000000, -0.0000456000000000, 0.0000227200000000 ] - [ 0.0001455800000000, 0.0000026200000000, -0.0000203900000000 ] - [ -0.0001414900000000, -0.0000658000000000, 0.0000263600000000 ] - [ 0.0001403500000000, 0.0000188200000000, -0.0000270300000000 ] - [ 0.0448795500000000, 0.0115440400000000, 0.0271475800000000 ] - [ -0.0116163500000000, 0.0008144700000000, -0.0030873300000000 ] - [ 0.0052592400000000, -0.0020161700000000, 0.0094937900000000 ] - [ -0.0039700300000000, 0.0007254400000000, -0.0030741700000000 ] - [ 0.0022718600000000, -0.0010671200000000, -0.0013878200000000 ] - [ -0.0021029600000000, 0.0014794200000000, 0.0014114300000000 ] - [ 0.0014049900000000, -0.0008448600000000, -0.0003808300000000 ] - [ -0.0014775900000000, 0.0008038900000000, 0.0003757100000000 ] - [ -0.0031312000000000, -0.0022994100000000, 0.0015889000000000 ] - [ 0.0029315500000000, 0.0004310800000000, -0.0005969400000000 ] - [ -0.0013932500000000, -0.0009168800000000, 0.0001678600000000 ] - [ 0.0018587100000000, -0.0001803300000000, -0.0009390000000000 ] - [ 0.0029488000000000, -0.0004234200000000, 0.0006074500000000 ] - [ -0.0031286100000000, 0.0022975300000000, -0.0015804700000000 ] - [ 0.0018678900000000, 0.0001963300000000, 0.0009445300000000 ] - [ -0.0014002600000000, 0.0009311300000000, -0.0001684000000000 ] - [ -0.0021073500000000, -0.0014947300000000, -0.0014225700000000 ] - [ 0.0022581700000000, 0.0010597900000000, 0.0013785400000000 ] - [ -0.0014702400000000, -0.0008116700000000, -0.0003687100000000 ] - [ 0.0013922800000000, 0.0008555500000000, 0.0003763900000000 ] - [ 0.0001464300000000, -0.0000574100000000, 0.0000209300000000 ] - [ -0.0001456400000000, -0.0000094600000000, -0.0000223600000000 ] - [ 0.0001406400000000, -0.0000737900000000, 0.0000251900000000 ] - [ -0.0001428200000000, 0.0000104000000000, -0.0000288100000000 ] - [ -0.0116220900000000, -0.0007713700000000, 0.0030467500000000 ] - [ 0.0426418000000000, -0.0106388700000000, -0.0245770100000000 ] - [ -0.0039760600000000, -0.0006680400000000, 0.0030896800000000 ] - [ 0.0052743200000000, 0.0020831100000000, -0.0094993000000000 ] - [ -0.3096823900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0248679200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0244452500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0097667900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002230400000000, -0.0000002100000000, -0.0000013800000000 ] - [ 0.0002153800000000, -0.0000006100000000, -0.0000015200000000 ] - [ -0.0002230400000000, 0.0000002100000000, 0.0000013800000000 ] - [ 0.0002153800000000, 0.0000006100000000, 0.0000015200000000 ] - [ 0.0000119700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000134200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000007400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000019600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0380422400000000, 0.0085328200000000, -0.0361202300000000 ] - [ 0.0379205000000000, -0.0086159700000000, 0.0358667800000000 ] - [ 0.0380422400000000, -0.0085328200000000, 0.0361202300000000 ] - [ 0.0379205000000000, 0.0086159700000000, -0.0358667800000000 ] - [ -0.0002286700000000, -0.0011361800000000, -0.0003294100000000 ] - [ -0.0002225200000000, 0.0011480400000000, 0.0002834200000000 ] - [ -0.0003515100000000, -0.0013774900000000, 0.0003912400000000 ] - [ -0.0003428700000000, 0.0013860700000000, -0.0004155600000000 ] - [ 0.0046838800000000, -0.0164191500000000, 0.0012375400000000 ] - [ 0.0046790000000000, 0.0163116000000000, -0.0012774300000000 ] - [ -0.0001088400000000, -0.0046336600000000, -0.0018410800000000 ] - [ -0.0001030700000000, 0.0046318300000000, 0.0018246100000000 ] - [ -0.0071390200000000, 0.0000246900000000, -0.0000003900000000 ] - [ 0.0072815000000000, -0.0000090700000000, 0.0000274200000000 ] - [ -0.0126019300000000, 0.0000127300000000, 0.0000279000000000 ] - [ 0.0066566400000000, -0.0000039600000000, 0.0000065400000000 ] - [ -0.0015071900000000, 0.0000075400000000, 0.0000176900000000 ] - [ 0.0021527600000000, 0.0000004000000000, 0.0000170400000000 ] - [ -0.0009032100000000, 0.0000091400000000, 0.0000171100000000 ] - [ 0.0013479500000000, 0.0000060600000000, 0.0000199700000000 ] - [ -0.0071390200000000, -0.0000246900000000, 0.0000003900000000 ] - [ 0.0072815000000000, 0.0000090700000000, -0.0000274200000000 ] - [ -0.0126019300000000, -0.0000127300000000, -0.0000279000000000 ] - [ 0.0066566400000000, 0.0000039600000000, -0.0000065400000000 ] - [ -0.0015071900000000, -0.0000075400000000, -0.0000176900000000 ] - [ 0.0021527600000000, -0.0000004000000000, -0.0000170400000000 ] - [ -0.0009032100000000, -0.0000091400000000, -0.0000171100000000 ] - [ 0.0013479500000000, -0.0000060600000000, -0.0000199700000000 ] - [ -0.0002286700000000, 0.0011361800000000, 0.0003294100000000 ] - [ -0.0002225200000000, -0.0011480400000000, -0.0002834200000000 ] - [ -0.0003515100000000, 0.0013774900000000, -0.0003912400000000 ] - [ -0.0003428700000000, -0.0013860700000000, 0.0004155600000000 ] - [ 0.0046838800000000, 0.0164191500000000, -0.0012375400000000 ] - [ 0.0046790000000000, -0.0163116000000000, 0.0012774300000000 ] - [ -0.0001088400000000, 0.0046336600000000, 0.0018410800000000 ] - [ -0.0001030700000000, -0.0046318300000000, -0.0018246100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001863900000000, -0.0021845200000000, 0.0004595000000000 ] - [ -0.0001863900000000, -0.0021845200000000, 0.0004595000000000 ] - [ 0.0001336400000000, -0.0021863400000000, 0.0008534500000000 ] - [ -0.0001336400000000, -0.0021863400000000, 0.0008534500000000 ] - [ 0.0008761800000000, 0.0080385800000000, 0.0018676500000000 ] - [ -0.0008761800000000, 0.0080385800000000, 0.0018676500000000 ] - [ 0.0013198500000000, -0.0008121300000000, -0.0015802900000000 ] - [ -0.0013198500000000, -0.0008121300000000, -0.0015802900000000 ] - [ 0.0000000000000000, 0.1735119500000000, -0.0333856700000000 ] - [ 0.0000000000000000, 0.0028924500000000, 0.0011455900000000 ] - [ 0.0000000000000000, 0.0034707300000000, -0.0023200600000000 ] - [ 0.0000000000000000, 0.0018531300000000, -0.0008928800000000 ] - [ 0.0000000000000000, -0.0023781000000000, -0.0009613100000000 ] - [ 0.0000000000000000, -0.0021376900000000, -0.0006556800000000 ] - [ 0.0000000000000000, -0.0022912100000000, -0.0004824200000000 ] - [ 0.0000000000000000, -0.0019483800000000, -0.0002060800000000 ] - [ -0.0093184500000000, 0.0270548900000000, 0.0074734400000000 ] - [ -0.0037165800000000, 0.0024734800000000, 0.0016007000000000 ] - [ 0.0015996700000000, 0.0028383800000000, -0.0039377900000000 ] - [ 0.0003680100000000, 0.0019204200000000, -0.0005238300000000 ] - [ 0.0000893200000000, -0.0016073100000000, 0.0000115100000000 ] - [ -0.0000631500000000, -0.0016564100000000, 0.0000376600000000 ] - [ 0.0000804700000000, -0.0015098300000000, -0.0000845600000000 ] - [ -0.0000347300000000, -0.0016415700000000, 0.0000152700000000 ] - [ 0.0019488200000000, -0.0017220000000000, 0.0027761300000000 ] - [ -0.0020855200000000, -0.0045399100000000, 0.0013098300000000 ] - [ 0.0002526500000000, -0.0002329000000000, -0.0007240500000000 ] - [ -0.0014008000000000, -0.0012883500000000, -0.0014118800000000 ] - [ 0.0014668400000000, -0.0030055700000000, -0.0017378100000000 ] - [ -0.0019264500000000, -0.0027905700000000, -0.0022821200000000 ] - [ 0.0045128400000000, -0.0044480600000000, 0.0033905800000000 ] - [ -0.0007018300000000, 0.0000294200000000, 0.0003280400000000 ] - [ 0.0019264500000000, -0.0027905700000000, -0.0022821200000000 ] - [ -0.0014668400000000, -0.0030055700000000, -0.0017378100000000 ] - [ 0.0007018300000000, 0.0000294200000000, 0.0003280400000000 ] - [ -0.0045128400000000, -0.0044480600000000, 0.0033905800000000 ] - [ 0.0020855200000000, -0.0045399100000000, 0.0013098300000000 ] - [ -0.0019488200000000, -0.0017220000000000, 0.0027761300000000 ] - [ 0.0014008000000000, -0.0012883500000000, -0.0014118800000000 ] - [ -0.0002526500000000, -0.0002329000000000, -0.0007240500000000 ] - [ 0.0037165800000000, 0.0024734800000000, 0.0016007000000000 ] - [ 0.0093184500000000, 0.0270548900000000, 0.0074734400000000 ] - [ -0.0003680100000000, 0.0019204200000000, -0.0005238300000000 ] - [ -0.0015996700000000, 0.0028383800000000, -0.0039377900000000 ] - [ 0.0000631500000000, -0.0016564100000000, 0.0000376600000000 ] - [ -0.0000893200000000, -0.0016073100000000, 0.0000115100000000 ] - [ 0.0000347300000000, -0.0016415700000000, 0.0000152700000000 ] - [ -0.0000804700000000, -0.0015098300000000, -0.0000845600000000 ] - [ 0.0000000000000000, 0.1860506100000000, -0.0366331900000000 ] - [ 0.0000000000000000, 0.0030650400000000, 0.0011384200000000 ] - [ 0.0000000000000000, 0.0036395800000000, -0.0023387000000000 ] - [ 0.0000000000000000, 0.0019992700000000, -0.0008897700000000 ] - [ 0.0000000000000000, -0.0025225000000000, -0.0009592800000000 ] - [ 0.0000000000000000, -0.0022828400000000, -0.0006538800000000 ] - [ 0.0000000000000000, -0.0024329000000000, -0.0004773000000000 ] - [ 0.0000000000000000, -0.0020888400000000, -0.0001977600000000 ] - [ -0.0001871800000000, -0.0023275400000000, 0.0004542000000000 ] - [ 0.0001871800000000, -0.0023275400000000, 0.0004542000000000 ] - [ -0.0001367400000000, -0.0023313900000000, 0.0008503000000000 ] - [ 0.0001367400000000, -0.0023313900000000, 0.0008503000000000 ] - [ -0.0008961100000000, 0.0082329600000000, 0.0018886600000000 ] - [ 0.0008961100000000, 0.0082329600000000, 0.0018886600000000 ] - [ -0.0012855200000000, -0.0005863600000000, -0.0015174700000000 ] - [ 0.0012855200000000, -0.0005863600000000, -0.0015174700000000 ] - [ -0.0000903700000000, -0.0016642600000000, 0.0000123100000000 ] - [ 0.0000635700000000, -0.0017132700000000, 0.0000375800000000 ] - [ -0.0000805400000000, -0.0015667500000000, -0.0000869100000000 ] - [ 0.0000364800000000, -0.0016989300000000, 0.0000129100000000 ] - [ 0.0094128200000000, 0.0269280800000000, 0.0075846700000000 ] - [ 0.0036751700000000, 0.0025280800000000, 0.0015779600000000 ] - [ -0.0016160300000000, 0.0029152400000000, -0.0039707700000000 ] - [ -0.0003689900000000, 0.0019848600000000, -0.0005225600000000 ] - [ -0.0014743700000000, -0.0030184300000000, -0.0017484200000000 ] - [ 0.0019384800000000, -0.0028020000000000, -0.0022968800000000 ] - [ -0.0045366300000000, -0.0044677300000000, 0.0034122400000000 ] - [ 0.0007011700000000, 0.0000293900000000, 0.0003326800000000 ] - [ -0.0019571200000000, -0.0017152700000000, 0.0027860800000000 ] - [ 0.0020848800000000, -0.0045213300000000, 0.0013081400000000 ] - [ -0.0002522400000000, -0.0002100300000000, -0.0007214600000000 ] - [ 0.0014108100000000, -0.0012759300000000, -0.0014163400000000 ] - [ -0.0020848800000000, -0.0045213300000000, 0.0013081400000000 ] - [ 0.0019571200000000, -0.0017152700000000, 0.0027860800000000 ] - [ -0.0014108100000000, -0.0012759300000000, -0.0014163400000000 ] - [ 0.0002522400000000, -0.0002100300000000, -0.0007214600000000 ] - [ -0.0019384800000000, -0.0028020000000000, -0.0022968800000000 ] - [ 0.0014743700000000, -0.0030184300000000, -0.0017484200000000 ] - [ -0.0007011700000000, 0.0000293900000000, 0.0003326800000000 ] - [ 0.0045366300000000, -0.0044677300000000, 0.0034122400000000 ] - [ -0.0000635700000000, -0.0017132700000000, 0.0000375800000000 ] - [ 0.0000903700000000, -0.0016642600000000, 0.0000123100000000 ] - [ -0.0000364800000000, -0.0016989300000000, 0.0000129100000000 ] - [ 0.0000805400000000, -0.0015667500000000, -0.0000869100000000 ] - [ -0.0036751700000000, 0.0025280800000000, 0.0015779600000000 ] - [ -0.0094128200000000, 0.0269280800000000, 0.0075846700000000 ] - [ 0.0003689900000000, 0.0019848600000000, -0.0005225600000000 ] - [ 0.0016160300000000, 0.0029152400000000, -0.0039707700000000 ] - [ 0.0000000000000000, -0.5200673800000000, 0.0384526500000000 ] - [ 0.0000000000000000, -0.0101952400000000, -0.0079257600000000 ] - [ 0.0000000000000000, -0.0042768000000000, 0.0053840300000000 ] - [ 0.0000000000000000, -0.0038831400000000, 0.0011466100000000 ] - [ 0.0000000000000000, 0.0049715100000000, -0.0002980300000000 ] - [ 0.0000000000000000, 0.0044238100000000, -0.0001919300000000 ] - [ 0.0000000000000000, 0.0049720900000000, -0.0002964000000000 ] - [ 0.0000000000000000, 0.0044254700000000, -0.0001885900000000 ] - [ 0.0000004800000000, 0.0047533900000000, 0.0002660100000000 ] - [ -0.0000004800000000, 0.0047533900000000, 0.0002660100000000 ] - [ 0.0000010800000000, 0.0045511700000000, 0.0002651900000000 ] - [ -0.0000010800000000, 0.0045511700000000, 0.0002651900000000 ] - [ -0.0086072500000000, -0.0101716600000000, 0.0087673800000000 ] - [ 0.0086072500000000, -0.0101716600000000, 0.0087673800000000 ] - [ 0.0085418600000000, -0.0100453100000000, 0.0087090600000000 ] - [ -0.0085418600000000, -0.0100453100000000, 0.0087090600000000 ] - [ -0.0009618900000000, 0.0033048200000000, 0.0009454100000000 ] - [ 0.0009618900000000, 0.0033048200000000, 0.0009454100000000 ] - [ -0.0018555500000000, 0.0032675500000000, -0.0015508200000000 ] - [ 0.0018555500000000, 0.0032675500000000, -0.0015508200000000 ] - [ -0.0188762000000000, 0.0103382400000000, -0.0008344700000000 ] - [ 0.0188762000000000, 0.0103382400000000, -0.0008344700000000 ] - [ -0.0015228700000000, -0.0023627100000000, 0.0005587000000000 ] - [ 0.0015228700000000, -0.0023627100000000, 0.0005587000000000 ] - [ 0.0000000000000000, 0.0185807800000000, -0.0261867300000000 ] - [ 0.0000000000000000, -0.0027405000000000, -0.0013056500000000 ] - [ 0.0000000000000000, 0.0066189200000000, 0.0135101000000000 ] - [ 0.0000000000000000, -0.0013182700000000, 0.0020731100000000 ] - [ 0.0000000000000000, 0.0071812500000000, 0.0014278200000000 ] - [ 0.0000000000000000, 0.0031663800000000, 0.0000480500000000 ] - [ 0.0000000000000000, 0.0034854000000000, -0.0005021200000000 ] - [ 0.0000000000000000, 0.0019369400000000, 0.0002598200000000 ] - [ 0.0000000000000000, 0.0187124600000000, -0.0263950400000000 ] - [ 0.0000000000000000, -0.0027462900000000, -0.0013433900000000 ] - [ 0.0000000000000000, 0.0066447900000000, 0.0135979800000000 ] - [ 0.0000000000000000, -0.0013391400000000, 0.0020496500000000 ] - [ 0.0000000000000000, 0.0071872800000000, 0.0013878700000000 ] - [ 0.0000000000000000, 0.0031553400000000, 0.0000096900000000 ] - [ 0.0000000000000000, 0.0034759000000000, -0.0005459400000000 ] - [ 0.0000000000000000, 0.0019160400000000, 0.0002182600000000 ] - [ 0.0009692300000000, 0.0032925700000000, 0.0009940500000000 ] - [ -0.0009692300000000, 0.0032925700000000, 0.0009940500000000 ] - [ 0.0018627500000000, 0.0032599000000000, -0.0015169200000000 ] - [ -0.0018627500000000, 0.0032599000000000, -0.0015169200000000 ] - [ 0.0190175500000000, 0.0104058900000000, -0.0007954600000000 ] - [ -0.0190175500000000, 0.0104058900000000, -0.0007954600000000 ] - [ 0.0015323800000000, -0.0023869000000000, 0.0005654400000000 ] - [ -0.0015323800000000, -0.0023869000000000, 0.0005654400000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000260300000000, -0.0001464800000000, 0.0004168100000000 ] - [ 0.0000260300000000, -0.0001464800000000, 0.0004168100000000 ] - [ 0.0000587100000000, 0.0000178500000000, -0.0003414100000000 ] - [ -0.0000587100000000, 0.0000178500000000, -0.0003414100000000 ] - [ -0.0056456600000000, 0.0088911100000000, -0.0021400400000000 ] - [ 0.0056456600000000, 0.0088911100000000, -0.0021400400000000 ] - [ 0.0047806800000000, -0.0060222700000000, -0.0079035700000000 ] - [ -0.0047806800000000, -0.0060222700000000, -0.0079035700000000 ] - [ 0.0000000000000000, -0.0353228500000000, 0.0344892100000000 ] - [ 0.0000000000000000, 0.0001805000000000, 0.0042216800000000 ] - [ 0.0000000000000000, 0.0007898900000000, -0.0045558800000000 ] - [ 0.0000000000000000, 0.0002518400000000, -0.0020843900000000 ] - [ 0.0000000000000000, -0.0000478700000000, 0.0002815600000000 ] - [ 0.0000000000000000, 0.0000024200000000, 0.0001614600000000 ] - [ 0.0000000000000000, -0.0001135600000000, -0.0004119900000000 ] - [ 0.0000000000000000, -0.0000507000000000, -0.0002658500000000 ] - [ -0.0264307600000000, 0.0083453400000000, 0.0418885200000000 ] - [ -0.0102986800000000, 0.0000282600000000, 0.0058190000000000 ] - [ 0.0022336200000000, 0.0014639000000000, -0.0104351100000000 ] - [ 0.0028228000000000, 0.0007484400000000, -0.0038931500000000 ] - [ -0.0000149100000000, -0.0000083600000000, 0.0000816300000000 ] - [ -0.0000142100000000, -0.0000526900000000, 0.0000608800000000 ] - [ 0.0000039900000000, -0.0000608800000000, -0.0000642700000000 ] - [ -0.0000033600000000, -0.0000590400000000, -0.0000692200000000 ] - [ 0.0007245300000000, 0.0004593300000000, 0.0018327200000000 ] - [ 0.0020038100000000, 0.0020520700000000, 0.0016884000000000 ] - [ -0.0000961300000000, -0.0010518100000000, -0.0011938400000000 ] - [ -0.0022886900000000, -0.0026887400000000, -0.0029748100000000 ] - [ 0.0005132800000000, -0.0006831700000000, 0.0029793900000000 ] - [ 0.0004203400000000, 0.0000687800000000, 0.0013011900000000 ] - [ -0.0014189100000000, 0.0011171600000000, -0.0025401600000000 ] - [ -0.0002570200000000, 0.0000347000000000, -0.0013213700000000 ] - [ -0.0004203400000000, 0.0000687800000000, 0.0013011900000000 ] - [ -0.0005132800000000, -0.0006831700000000, 0.0029793900000000 ] - [ 0.0002570200000000, 0.0000347000000000, -0.0013213700000000 ] - [ 0.0014189100000000, 0.0011171600000000, -0.0025401600000000 ] - [ -0.0020038100000000, 0.0020520700000000, 0.0016884000000000 ] - [ -0.0007245300000000, 0.0004593300000000, 0.0018327200000000 ] - [ 0.0022886900000000, -0.0026887400000000, -0.0029748100000000 ] - [ 0.0000961300000000, -0.0010518100000000, -0.0011938400000000 ] - [ 0.0102986800000000, 0.0000282600000000, 0.0058190000000000 ] - [ 0.0264307600000000, 0.0083453400000000, 0.0418885200000000 ] - [ -0.0028228000000000, 0.0007484400000000, -0.0038931500000000 ] - [ -0.0022336200000000, 0.0014639000000000, -0.0104351100000000 ] - [ 0.0000142100000000, -0.0000526900000000, 0.0000608800000000 ] - [ 0.0000149100000000, -0.0000083600000000, 0.0000816300000000 ] - [ 0.0000033600000000, -0.0000590400000000, -0.0000692200000000 ] - [ -0.0000039900000000, -0.0000608800000000, -0.0000642700000000 ] - [ 0.0000000000000000, -0.0352966400000000, 0.0348897100000000 ] - [ 0.0000000000000000, 0.0003361600000000, 0.0042172900000000 ] - [ 0.0000000000000000, 0.0009284300000000, -0.0045595400000000 ] - [ 0.0000000000000000, 0.0003902600000000, -0.0020761800000000 ] - [ 0.0000000000000000, -0.0001874300000000, 0.0002866600000000 ] - [ 0.0000000000000000, -0.0001356400000000, 0.0001674500000000 ] - [ 0.0000000000000000, -0.0002538300000000, -0.0004091900000000 ] - [ 0.0000000000000000, -0.0001884100000000, -0.0002608800000000 ] - [ 0.0000250400000000, -0.0002863000000000, 0.0004125200000000 ] - [ -0.0000250400000000, -0.0002863000000000, 0.0004125200000000 ] - [ -0.0000604400000000, -0.0001231400000000, -0.0003466200000000 ] - [ 0.0000604400000000, -0.0001231400000000, -0.0003466200000000 ] - [ 0.0056206500000000, 0.0090483200000000, -0.0021353200000000 ] - [ -0.0056206500000000, 0.0090483200000000, -0.0021353200000000 ] - [ -0.0047635000000000, -0.0058211300000000, -0.0078388100000000 ] - [ 0.0047635000000000, -0.0058211300000000, -0.0078388100000000 ] - [ 0.0000136700000000, -0.0000649700000000, 0.0000814500000000 ] - [ 0.0000149500000000, -0.0001096800000000, 0.0000597400000000 ] - [ -0.0000055100000000, -0.0001176300000000, -0.0000638400000000 ] - [ 0.0000040800000000, -0.0001161000000000, -0.0000694700000000 ] - [ 0.0289712700000000, 0.0092492800000000, 0.0441729100000000 ] - [ 0.0102935700000000, 0.0000798700000000, 0.0057943500000000 ] - [ -0.0022688500000000, 0.0015196100000000, -0.0104191500000000 ] - [ -0.0028101500000000, 0.0008073300000000, -0.0038864300000000 ] - [ -0.0005198600000000, -0.0006900800000000, 0.0029935000000000 ] - [ -0.0004217400000000, 0.0000694000000000, 0.0013080500000000 ] - [ 0.0014076500000000, 0.0011042400000000, -0.0025360200000000 ] - [ 0.0002574600000000, 0.0000282500000000, -0.0013228400000000 ] - [ -0.0007173700000000, 0.0004776200000000, 0.0018197700000000 ] - [ -0.0019984000000000, 0.0020642100000000, 0.0016734700000000 ] - [ 0.0000937600000000, -0.0010392700000000, -0.0011862100000000 ] - [ 0.0023001800000000, -0.0026886400000000, -0.0029792900000000 ] - [ 0.0019984000000000, 0.0020642100000000, 0.0016734700000000 ] - [ 0.0007173700000000, 0.0004776200000000, 0.0018197700000000 ] - [ -0.0023001800000000, -0.0026886400000000, -0.0029792900000000 ] - [ -0.0000937600000000, -0.0010392700000000, -0.0011862100000000 ] - [ 0.0004217400000000, 0.0000694000000000, 0.0013080500000000 ] - [ 0.0005198600000000, -0.0006900800000000, 0.0029935000000000 ] - [ -0.0002574600000000, 0.0000282500000000, -0.0013228400000000 ] - [ -0.0014076500000000, 0.0011042400000000, -0.0025360200000000 ] - [ -0.0000149500000000, -0.0001096800000000, 0.0000597400000000 ] - [ -0.0000136700000000, -0.0000649700000000, 0.0000814500000000 ] - [ -0.0000040800000000, -0.0001161000000000, -0.0000694700000000 ] - [ 0.0000055100000000, -0.0001176300000000, -0.0000638400000000 ] - [ -0.0102935700000000, 0.0000798700000000, 0.0057943500000000 ] - [ -0.0289712700000000, 0.0092492800000000, 0.0441729100000000 ] - [ 0.0028101500000000, 0.0008073300000000, -0.0038864300000000 ] - [ 0.0022688500000000, 0.0015196100000000, -0.0104191500000000 ] - [ 0.0000000000000000, 0.0383417400000000, -0.3301805900000000 ] - [ 0.0000000000000000, -0.0079255500000000, -0.0249559800000000 ] - [ 0.0000000000000000, 0.0053843800000000, 0.0235097800000000 ] - [ 0.0000000000000000, 0.0011464800000000, 0.0091721800000000 ] - [ 0.0000000000000000, 0.0002973300000000, 0.0000223700000000 ] - [ 0.0000000000000000, 0.0001900700000000, 0.0000021200000000 ] - [ 0.0000000000000000, 0.0002969600000000, 0.0000209600000000 ] - [ 0.0000000000000000, 0.0001908100000000, 0.0000012000000000 ] - [ 0.0000011000000000, 0.0002660600000000, -0.0002286600000000 ] - [ -0.0000011000000000, 0.0002660600000000, -0.0002286600000000 ] - [ 0.0000011900000000, 0.0002652100000000, 0.0001953200000000 ] - [ -0.0000011900000000, 0.0002652100000000, 0.0001953200000000 ] - [ -0.0358740500000000, -0.0087802800000000, 0.0369944000000000 ] - [ 0.0358740500000000, -0.0087802800000000, 0.0369944000000000 ] - [ 0.0361136900000000, -0.0086958200000000, 0.0371313300000000 ] - [ -0.0361136900000000, -0.0086958200000000, 0.0371313300000000 ] - [ -0.0004642900000000, 0.0013487900000000, -0.0011103100000000 ] - [ 0.0004642900000000, 0.0013487900000000, -0.0011103100000000 ] - [ 0.0005174100000000, -0.0010722000000000, 0.0007116700000000 ] - [ -0.0005174100000000, -0.0010722000000000, 0.0007116700000000 ] - [ 0.0025982100000000, 0.0011219000000000, -0.0122153900000000 ] - [ -0.0025982100000000, 0.0011219000000000, -0.0122153900000000 ] - [ 0.0001455100000000, 0.0007664000000000, 0.0072474100000000 ] - [ -0.0001455100000000, 0.0007664000000000, 0.0072474100000000 ] - [ 0.0000000000000000, -0.0160083900000000, 0.0088969100000000 ] - [ 0.0000000000000000, -0.0035025500000000, 0.0000008900000000 ] - [ 0.0000000000000000, 0.0181940500000000, 0.0071307100000000 ] - [ 0.0000000000000000, 0.0038024700000000, 0.0002565700000000 ] - [ 0.0000000000000000, -0.0014186400000000, -0.0021485200000000 ] - [ 0.0000000000000000, 0.0000069600000000, -0.0008420100000000 ] - [ 0.0000000000000000, 0.0006122200000000, 0.0024443700000000 ] - [ 0.0000000000000000, 0.0004318100000000, 0.0013355100000000 ] - [ 0.0000000000000000, -0.0158889100000000, 0.0088533600000000 ] - [ 0.0000000000000000, -0.0034837300000000, -0.0000265600000000 ] - [ 0.0000000000000000, 0.0183000900000000, 0.0071112300000000 ] - [ 0.0000000000000000, 0.0038102500000000, 0.0002158900000000 ] - [ 0.0000000000000000, -0.0014360400000000, -0.0021861600000000 ] - [ 0.0000000000000000, -0.0000112100000000, -0.0008790800000000 ] - [ 0.0000000000000000, 0.0006076000000000, 0.0024104900000000 ] - [ 0.0000000000000000, 0.0004175500000000, 0.0012966500000000 ] - [ 0.0004723300000000, 0.0013358200000000, -0.0010789900000000 ] - [ -0.0004723300000000, 0.0013358200000000, -0.0010789900000000 ] - [ -0.0005094700000000, -0.0010829600000000, 0.0007554900000000 ] - [ 0.0005094700000000, -0.0010829600000000, 0.0007554900000000 ] - [ -0.0026325800000000, 0.0010938400000000, -0.0121649500000000 ] - [ 0.0026325800000000, 0.0010938400000000, -0.0121649500000000 ] - [ -0.0001258900000000, 0.0007693400000000, 0.0072626300000000 ] - [ 0.0001258900000000, 0.0007693400000000, 0.0072626300000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0056625000000000, 0.0000098500000000, 0.0000528400000000 ] - [ -0.0038477300000000, 0.0000700900000000, -0.0000042500000000 ] - [ 0.0034369700000000, 0.0000567400000000, -0.0000112200000000 ] - [ -0.0030240700000000, 0.0000685800000000, 0.0000081300000000 ] - [ 0.0000736300000000, -0.0000737800000000, -0.0000017500000000 ] - [ -0.0007200200000000, -0.0000738400000000, 0.0000004700000000 ] - [ 0.0021397500000000, -0.0000702900000000, 0.0000020200000000 ] - [ -0.0029382200000000, -0.0000733200000000, 0.0000017000000000 ] - [ 0.0005085100000000, 0.0009722100000000, 0.0002977100000000 ] - [ 0.0005136100000000, -0.0011054900000000, -0.0002986800000000 ] - [ 0.0004096800000000, 0.0026172600000000, -0.0025734000000000 ] - [ 0.0004110800000000, -0.0027530400000000, 0.0025652400000000 ] - [ -0.0077495600000000, -0.0098248300000000, 0.0009228200000000 ] - [ -0.0076752300000000, 0.0100950500000000, -0.0009350500000000 ] - [ 0.0002692100000000, -0.0013728900000000, -0.0016627500000000 ] - [ 0.0002810300000000, 0.0015261200000000, 0.0016708500000000 ] - [ 0.0009506600000000, 0.0003423900000000, 0.0001032500000000 ] - [ -0.0009049800000000, -0.0007742700000000, -0.0002689400000000 ] - [ 0.0009709500000000, -0.0000558400000000, -0.0003760400000000 ] - [ -0.0009657000000000, -0.0003420900000000, 0.0006624300000000 ] - [ 0.0017491400000000, 0.0001681800000000, 0.0006957000000000 ] - [ -0.0012915400000000, -0.0007335100000000, 0.0001276000000000 ] - [ 0.0044852800000000, 0.0027795100000000, 0.0044615600000000 ] - [ -0.0049157000000000, -0.0013212400000000, -0.0040015500000000 ] - [ 0.0026710500000000, -0.0020611500000000, -0.0036986400000000 ] - [ -0.0024615800000000, 0.0020685400000000, 0.0013419800000000 ] - [ 0.0166156100000000, 0.0066003000000000, -0.0025935600000000 ] - [ -0.0055118400000000, -0.0009502900000000, -0.0006926100000000 ] - [ 0.0181339300000000, -0.0072863600000000, -0.0057327300000000 ] - [ -0.0059138600000000, 0.0003582800000000, 0.0000472800000000 ] - [ 0.0021738500000000, 0.0012217000000000, -0.0030748000000000 ] - [ -0.0020866900000000, -0.0013562500000000, 0.0012544200000000 ] - [ 0.0187768300000000, 0.0079742100000000, 0.0064156600000000 ] - [ -0.0059299100000000, -0.0003736100000000, -0.0000681600000000 ] - [ 0.0021804200000000, -0.0012158800000000, 0.0030791500000000 ] - [ -0.0020866100000000, 0.0013570500000000, -0.0012465900000000 ] - [ 0.0026559500000000, 0.0020450300000000, 0.0037020000000000 ] - [ -0.0024643200000000, -0.0020884200000000, -0.0013494400000000 ] - [ 0.0161464300000000, -0.0060983800000000, 0.0020955800000000 ] - [ -0.0055010100000000, 0.0009188600000000, 0.0007083400000000 ] - [ 0.0009522700000000, -0.0003977400000000, -0.0001017500000000 ] - [ -0.0009076300000000, 0.0007176100000000, 0.0002677200000000 ] - [ 0.0009675800000000, -0.0000025500000000, 0.0003732100000000 ] - [ -0.0009693700000000, 0.0002851700000000, -0.0006659700000000 ] - [ 0.0016938700000000, -0.0001317800000000, -0.0006441400000000 ] - [ -0.0012760100000000, 0.0007894700000000, -0.0001399200000000 ] - [ 0.0043992700000000, -0.0027454600000000, -0.0044375800000000 ] - [ -0.0049356000000000, 0.0013969700000000, 0.0040409600000000 ] - [ 0.0000250100000000, 0.0002328600000000, 0.0000282700000000 ] - [ 0.0000253300000000, -0.0000910700000000, -0.0000232900000000 ] - [ 0.0000371800000000, 0.0001344000000000, 0.0000077300000000 ] - [ 0.0000373500000000, 0.0000072500000000, -0.0000035100000000 ] - [ 0.0000222600000000, -0.0003199000000000, -0.0001138600000000 ] - [ 0.0000310500000000, 0.0001687700000000, 0.0001196500000000 ] - [ -0.0004033000000000, -0.0014670200000000, 0.0000579100000000 ] - [ -0.0003927600000000, 0.0013228900000000, -0.0000528700000000 ] - [ 0.0012305800000000, -0.0000719300000000, -0.0000087200000000 ] - [ -0.0013540200000000, -0.0000671800000000, -0.0000106400000000 ] - [ 0.0020146600000000, -0.0000705000000000, -0.0000002000000000 ] - [ -0.0011259300000000, -0.0000651900000000, -0.0000008200000000 ] - [ 0.0002787400000000, 0.0000713000000000, -0.0000022400000000 ] - [ -0.0003382400000000, 0.0000711600000000, -0.0000019100000000 ] - [ 0.0001871500000000, 0.0000709600000000, -0.0000023000000000 ] - [ -0.0002660100000000, 0.0000714000000000, -0.0000020600000000 ] - [ 0.0034487600000000, 0.0023551800000000, -0.0032644000000000 ] - [ -0.0040067800000000, -0.0028959400000000, 0.0030361600000000 ] - [ 0.0004147800000000, 0.0002377800000000, 0.0007652700000000 ] - [ -0.0005018000000000, -0.0002923700000000, -0.0001672900000000 ] - [ 0.0003378900000000, 0.0001618900000000, 0.0002103000000000 ] - [ -0.0003342600000000, -0.0001311400000000, -0.0002059800000000 ] - [ 0.0006228600000000, 0.0001664900000000, 0.0003812900000000 ] - [ -0.0006280200000000, -0.0002463000000000, -0.0003795400000000 ] - [ 0.0002987000000000, -0.0001157600000000, 0.0001309200000000 ] - [ -0.0003027900000000, 0.0001052100000000, -0.0001322000000000 ] - [ 0.0003063400000000, -0.0000263300000000, 0.0000172000000000 ] - [ -0.0002970900000000, 0.0000543700000000, -0.0000229200000000 ] - [ 0.0002720300000000, 0.0000911600000000, 0.0001087500000000 ] - [ -0.0002830200000000, -0.0000950900000000, -0.0001097800000000 ] - [ 0.0002279200000000, 0.0001157000000000, 0.0000701300000000 ] - [ -0.0002184500000000, -0.0001188500000000, -0.0000682500000000 ] - [ 0.0002709200000000, -0.0000824100000000, -0.0001074600000000 ] - [ -0.0002807800000000, 0.0001056500000000, 0.0001090700000000 ] - [ 0.0002272500000000, -0.0001072400000000, -0.0000684900000000 ] - [ -0.0002165200000000, 0.0001288400000000, 0.0000689100000000 ] - [ 0.0003008400000000, 0.0001080800000000, -0.0001336200000000 ] - [ -0.0003042900000000, -0.0001123900000000, 0.0001304000000000 ] - [ 0.0003072900000000, 0.0000192300000000, -0.0000178100000000 ] - [ -0.0003006400000000, -0.0000593900000000, 0.0000239400000000 ] - [ 0.0033895100000000, -0.0024106700000000, 0.0032234800000000 ] - [ -0.0040247600000000, 0.0028724000000000, -0.0030561100000000 ] - [ 0.0004106300000000, -0.0003005400000000, -0.0007619900000000 ] - [ -0.0004931500000000, 0.0002378100000000, 0.0001769700000000 ] - [ 0.0003366000000000, -0.0001048400000000, -0.0002081500000000 ] - [ -0.0003360600000000, 0.0001888800000000, 0.0002077800000000 ] - [ 0.0006243300000000, -0.0001077100000000, -0.0003822300000000 ] - [ -0.0006314800000000, 0.0003040300000000, 0.0003830600000000 ] - [ -0.0002240800000000, -0.0009686500000000, -0.0004687800000000 ] - [ -0.0002253500000000, 0.0009628500000000, 0.0004692400000000 ] - [ -0.0003468300000000, -0.0018585100000000, 0.0005168500000000 ] - [ -0.0003459700000000, 0.0018593500000000, -0.0005114100000000 ] - [ 0.0047109600000000, 0.0188233200000000, 0.0025788100000000 ] - [ 0.0046532800000000, -0.0190696600000000, -0.0026530600000000 ] - [ -0.0000846200000000, 0.0015283800000000, 0.0001258800000000 ] - [ -0.0001296900000000, -0.0015250800000000, -0.0001452600000000 ] - [ -0.0071406500000000, 0.0001033400000000, -0.0000011600000000 ] - [ 0.0072810200000000, 0.0000046400000000, 0.0000332300000000 ] - [ -0.0126034300000000, 0.0000257500000000, -0.0000019400000000 ] - [ 0.0066560900000000, -0.0000100000000000, -0.0000227900000000 ] - [ -0.0015076200000000, -0.0000024500000000, -0.0000015900000000 ] - [ 0.0021526700000000, 0.0000022000000000, -0.0000008600000000 ] - [ -0.0009014900000000, 0.0000032400000000, -0.0000006900000000 ] - [ 0.0013480200000000, 0.0000014800000000, -0.0000000600000000 ] - [ -0.0983889200000000, -0.0013010000000000, -0.0002666400000000 ] - [ 0.0135323200000000, 0.0000301400000000, -0.0000210700000000 ] - [ -0.0046361500000000, -0.0000071900000000, -0.0000280000000000 ] - [ 0.0036333200000000, 0.0000051800000000, -0.0000194800000000 ] - [ -0.0191625100000000, -0.0000255300000000, -0.0000361400000000 ] - [ 0.0046378400000000, -0.0000001700000000, -0.0000155600000000 ] - [ -0.0191623900000000, -0.0000171000000000, -0.0000066200000000 ] - [ 0.0046377000000000, -0.0000002100000000, -0.0000202700000000 ] - [ 0.0004573800000000, -0.0015515600000000, 0.0001237300000000 ] - [ 0.0004468300000000, 0.0015409800000000, -0.0000907000000000 ] - [ 0.0170243300000000, -0.0166903800000000, 0.0034057200000000 ] - [ 0.0170818100000000, 0.0168346900000000, -0.0033674100000000 ] - [ 0.0122191600000000, 0.0013304700000000, -0.0181862100000000 ] - [ 0.0122241800000000, -0.0012467200000000, 0.0184030700000000 ] - [ 0.0091823000000000, 0.0026716100000000, 0.0146502900000000 ] - [ 0.0091883200000000, -0.0026337800000000, -0.0147122300000000 ] - [ -0.0000173400000000, -0.0000132100000000, 0.0000173000000000 ] - [ -0.0000188200000000, 0.0000237900000000, -0.0000531500000000 ] - [ -0.0000031200000000, -0.0000195600000000, -0.0000368600000000 ] - [ -0.0000039100000000, 0.0000320600000000, 0.0000005800000000 ] - [ 0.0000113300000000, 0.0010860800000000, -0.0005258000000000 ] - [ 0.0000028300000000, -0.0011033600000000, 0.0004959800000000 ] - [ 0.0000099600000000, 0.0009842200000000, 0.0005660700000000 ] - [ 0.0000042400000000, -0.0009980300000000, -0.0006056300000000 ] - [ -0.0005615800000000, -0.0000035900000000, 0.0000182400000000 ] - [ 0.0005201100000000, -0.0000095900000000, 0.0000201000000000 ] - [ -0.0014961500000000, -0.0000058900000000, 0.0000179500000000 ] - [ 0.0015139700000000, -0.0000153500000000, 0.0000165100000000 ] - [ -0.0003524600000000, 0.0000061300000000, 0.0000181100000000 ] - [ 0.0003584500000000, 0.0000051800000000, 0.0000184000000000 ] - [ -0.0002928700000000, 0.0000058500000000, 0.0000180900000000 ] - [ 0.0003198500000000, 0.0000048800000000, 0.0000176400000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0039511500000000, 0.0054579300000000 ] - [ 0.0000000000000000, 0.0026244600000000, 0.0001384000000000 ] - [ 0.0000000000000000, 0.0039261700000000, -0.0058072500000000 ] - [ 0.0000000000000000, 0.0029445300000000, -0.0012800300000000 ] - [ 0.0000000000000000, -0.0016305200000000, -0.0016162700000000 ] - [ 0.0000000000000000, -0.0002326500000000, 0.0000355800000000 ] - [ 0.0000000000000000, -0.0061068300000000, -0.0000923500000000 ] - [ 0.0000000000000000, -0.0011498000000000, 0.0003112600000000 ] - [ 0.0010044200000000, -0.0010287900000000, -0.0007501800000000 ] - [ -0.0010044200000000, -0.0010287900000000, -0.0007501800000000 ] - [ 0.0009346300000000, -0.0020746300000000, 0.0014361700000000 ] - [ -0.0009346300000000, -0.0020746300000000, 0.0014361700000000 ] - [ -0.0100330900000000, 0.0010714000000000, 0.0024664500000000 ] - [ 0.0100330900000000, 0.0010714000000000, 0.0024664500000000 ] - [ -0.0009380100000000, 0.0035479600000000, 0.0023605600000000 ] - [ 0.0009380100000000, 0.0035479600000000, 0.0023605600000000 ] - [ 0.0010725400000000, -0.0016263100000000, -0.0012364700000000 ] - [ -0.0004696700000000, -0.0011460200000000, -0.0004046300000000 ] - [ 0.0003734500000000, -0.0012703300000000, 0.0005147100000000 ] - [ -0.0006083700000000, -0.0007480900000000, 0.0006531700000000 ] - [ 0.0048823400000000, -0.0002670100000000, 0.0052356500000000 ] - [ -0.0003736000000000, 0.0014600700000000, -0.0002925300000000 ] - [ 0.0033480700000000, -0.0025252900000000, -0.0040536500000000 ] - [ -0.0029959500000000, 0.0007229100000000, -0.0026065900000000 ] - [ -0.0002253000000000, 0.0031863600000000, -0.0029003500000000 ] - [ -0.0002423800000000, 0.0013159100000000, 0.0003684400000000 ] - [ 0.0071389800000000, 0.0225883600000000, -0.0072239700000000 ] - [ 0.0028921200000000, 0.0028567200000000, 0.0003355400000000 ] - [ -0.0122084500000000, 0.0299974900000000, 0.0118215900000000 ] - [ -0.0030290500000000, 0.0034345400000000, -0.0001834100000000 ] - [ 0.0002584400000000, 0.0030142400000000, 0.0031094200000000 ] - [ -0.0000383900000000, 0.0012019900000000, 0.0001961800000000 ] - [ 0.0122084500000000, 0.0299974900000000, 0.0118215900000000 ] - [ 0.0030290500000000, 0.0034345400000000, -0.0001834100000000 ] - [ -0.0002584400000000, 0.0030142400000000, 0.0031094200000000 ] - [ 0.0000383900000000, 0.0012019900000000, 0.0001961800000000 ] - [ 0.0002253000000000, 0.0031863600000000, -0.0029003500000000 ] - [ 0.0002423800000000, 0.0013159100000000, 0.0003684400000000 ] - [ -0.0071389800000000, 0.0225883600000000, -0.0072239700000000 ] - [ -0.0028921200000000, 0.0028567200000000, 0.0003355400000000 ] - [ -0.0010725400000000, -0.0016263100000000, -0.0012364700000000 ] - [ 0.0004696700000000, -0.0011460200000000, -0.0004046300000000 ] - [ -0.0003734500000000, -0.0012703300000000, 0.0005147100000000 ] - [ 0.0006083700000000, -0.0007480900000000, 0.0006531700000000 ] - [ -0.0048823400000000, -0.0002670100000000, 0.0052356500000000 ] - [ 0.0003736000000000, 0.0014600700000000, -0.0002925300000000 ] - [ -0.0033480700000000, -0.0025252900000000, -0.0040536500000000 ] - [ 0.0029959500000000, 0.0007229100000000, -0.0026065900000000 ] - [ 0.0001709100000000, -0.0017012900000000, 0.0003662300000000 ] - [ -0.0001709100000000, -0.0017012900000000, 0.0003662300000000 ] - [ 0.0002356800000000, -0.0016056600000000, 0.0006652600000000 ] - [ -0.0002356800000000, -0.0016056600000000, 0.0006652600000000 ] - [ -0.0008946400000000, -0.0011918100000000, -0.0002994200000000 ] - [ 0.0008946400000000, -0.0011918100000000, -0.0002994200000000 ] - [ -0.0018096600000000, -0.0028098100000000, -0.0004241200000000 ] - [ 0.0018096600000000, -0.0028098100000000, -0.0004241200000000 ] - [ 0.0000000000000000, -0.0016714300000000, 0.0016236700000000 ] - [ 0.0000000000000000, -0.0004501900000000, 0.0010130200000000 ] - [ 0.0000000000000000, -0.0039194800000000, -0.0007798500000000 ] - [ 0.0000000000000000, -0.0009551100000000, -0.0002282200000000 ] - [ 0.0000000000000000, -0.0017768900000000, -0.0005383200000000 ] - [ 0.0000000000000000, -0.0015484300000000, -0.0004709200000000 ] - [ 0.0000000000000000, -0.0016465500000000, -0.0004649800000000 ] - [ 0.0000000000000000, -0.0014548500000000, -0.0004428200000000 ] - [ 0.0026820700000000, -0.0043642800000000, 0.0013263800000000 ] - [ -0.0022176900000000, -0.0008000900000000, 0.0018245600000000 ] - [ 0.0012634000000000, -0.0003025400000000, -0.0021407800000000 ] - [ -0.0002786200000000, 0.0004339300000000, -0.0003946400000000 ] - [ 0.0000639300000000, -0.0010488500000000, -0.0001131800000000 ] - [ -0.0002688800000000, -0.0008823400000000, -0.0002583400000000 ] - [ 0.0010433200000000, -0.0019501900000000, 0.0008376100000000 ] - [ -0.0003027300000000, -0.0011559000000000, -0.0000838800000000 ] - [ -0.0000192800000000, -0.0014814500000000, 0.0001230600000000 ] - [ 0.0003562200000000, -0.0013554800000000, 0.0002841900000000 ] - [ -0.0004328300000000, -0.0019154100000000, -0.0003097200000000 ] - [ 0.0001613000000000, -0.0015663900000000, -0.0000773100000000 ] - [ 0.0002914000000000, -0.0017861200000000, 0.0003139500000000 ] - [ -0.0001272900000000, -0.0014706000000000, -0.0000106000000000 ] - [ 0.0000428100000000, -0.0016043300000000, -0.0000812700000000 ] - [ -0.0002494300000000, -0.0013842500000000, -0.0002270500000000 ] - [ -0.0002914000000000, -0.0017861200000000, 0.0003139500000000 ] - [ 0.0001272900000000, -0.0014706000000000, -0.0000106000000000 ] - [ -0.0000428100000000, -0.0016043300000000, -0.0000812700000000 ] - [ 0.0002494300000000, -0.0013842500000000, -0.0002270500000000 ] - [ 0.0000192800000000, -0.0014814500000000, 0.0001230600000000 ] - [ -0.0003562200000000, -0.0013554800000000, 0.0002841900000000 ] - [ 0.0004328300000000, -0.0019154100000000, -0.0003097200000000 ] - [ -0.0001613000000000, -0.0015663900000000, -0.0000773100000000 ] - [ -0.0026820700000000, -0.0043642800000000, 0.0013263800000000 ] - [ 0.0022176900000000, -0.0008000900000000, 0.0018245600000000 ] - [ -0.0012634000000000, -0.0003025400000000, -0.0021407800000000 ] - [ 0.0002786200000000, 0.0004339300000000, -0.0003946400000000 ] - [ -0.0000639300000000, -0.0010488500000000, -0.0001131800000000 ] - [ 0.0002688800000000, -0.0008823400000000, -0.0002583400000000 ] - [ -0.0010433200000000, -0.0019501900000000, 0.0008376100000000 ] - [ 0.0003027300000000, -0.0011559000000000, -0.0000838800000000 ] - [ -0.0011458600000000, 0.0032862900000000, 0.0013471900000000 ] - [ 0.0011458600000000, 0.0032862900000000, 0.0013471900000000 ] - [ -0.0013882600000000, 0.0032488300000000, -0.0010826600000000 ] - [ 0.0013882600000000, 0.0032488300000000, -0.0010826600000000 ] - [ 0.0162688600000000, 0.0103492700000000, -0.0010788500000000 ] - [ -0.0162688600000000, 0.0103492700000000, -0.0010788500000000 ] - [ 0.0046229400000000, -0.0023668800000000, -0.0007729600000000 ] - [ -0.0046229400000000, -0.0023668800000000, -0.0007729600000000 ] - [ 0.0000000000000000, 0.0186033300000000, -0.0158565500000000 ] - [ 0.0000000000000000, -0.0027361100000000, -0.0034856300000000 ] - [ 0.0000000000000000, 0.0066110500000000, 0.0181302500000000 ] - [ 0.0000000000000000, -0.0013265500000000, 0.0037935000000000 ] - [ 0.0000000000000000, 0.0072064300000000, 0.0014440800000000 ] - [ 0.0000000000000000, 0.0031537500000000, 0.0000009700000000 ] - [ 0.0000000000000000, 0.0034718000000000, -0.0006092600000000 ] - [ 0.0000000000000000, 0.0019179800000000, -0.0004236300000000 ] - [ 0.0000000000000000, -0.1271084900000000, -0.0081168500000000 ] - [ 0.0000000000000000, -0.0082126000000000, 0.0010548200000000 ] - [ 0.0000000000000000, -0.0079982300000000, -0.0002864200000000 ] - [ 0.0000000000000000, -0.0023060700000000, 0.0003078400000000 ] - [ 0.0000000000000000, 0.0095133300000000, 0.0182891500000000 ] - [ 0.0000000000000000, -0.0003628500000000, 0.0013465100000000 ] - [ 0.0000000000000000, 0.0095147300000000, -0.0164896400000000 ] - [ 0.0000000000000000, -0.0003618700000000, -0.0017962600000000 ] - [ -0.0015423800000000, -0.0003604200000000, -0.0001141200000000 ] - [ 0.0015423800000000, -0.0003604200000000, -0.0001141200000000 ] - [ -0.0168052600000000, 0.0098004900000000, -0.0011768400000000 ] - [ 0.0168052600000000, 0.0098004900000000, -0.0011768400000000 ] - [ -0.0012622200000000, -0.0147477500000000, 0.0002813100000000 ] - [ 0.0012622200000000, -0.0147477500000000, 0.0002813100000000 ] - [ -0.0026357600000000, -0.0112470900000000, -0.0046805100000000 ] - [ 0.0026357600000000, -0.0112470900000000, -0.0046805100000000 ] - [ 0.0000164400000000, 0.0030066000000000, -0.0004625700000000 ] - [ -0.0000164400000000, 0.0030066000000000, -0.0004625700000000 ] - [ 0.0000246900000000, 0.0024676300000000, -0.0004619500000000 ] - [ -0.0000246900000000, 0.0024676300000000, -0.0004619500000000 ] - [ 0.0009872600000000, 0.0027963700000000, -0.0006139400000000 ] - [ -0.0009872600000000, 0.0027963700000000, -0.0006139400000000 ] - [ 0.0010893000000000, 0.0027939400000000, 0.0015004300000000 ] - [ -0.0010893000000000, 0.0027939400000000, 0.0015004300000000 ] - [ 0.0000000000000000, 0.0024869000000000, -0.0004974000000000 ] - [ 0.0000000000000000, 0.0010280000000000, -0.0003485700000000 ] - [ 0.0000000000000000, 0.0052321400000000, -0.0005817800000000 ] - [ 0.0000000000000000, 0.0022121700000000, -0.0002665400000000 ] - [ 0.0000000000000000, 0.0028730500000000, 0.0004522900000000 ] - [ 0.0000000000000000, 0.0023370600000000, 0.0004297600000000 ] - [ 0.0000000000000000, 0.0032003000000000, 0.0004762700000000 ] - [ 0.0000000000000000, 0.0024576200000000, 0.0004711100000000 ]- atom: 113 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0040121500000000, -0.0054443900000000 ] - [ 0.0000000000000000, -0.0024949500000000, -0.0001313300000000 ] - [ 0.0000000000000000, -0.0038417500000000, 0.0058335900000000 ] - [ 0.0000000000000000, -0.0028151100000000, 0.0012923800000000 ] - [ 0.0000000000000000, 0.0014982400000000, 0.0016281500000000 ] - [ 0.0000000000000000, 0.0000942400000000, -0.0000303400000000 ] - [ 0.0000000000000000, 0.0058852300000000, 0.0001053600000000 ] - [ 0.0000000000000000, 0.0010157500000000, -0.0003061500000000 ] - [ -0.0010099900000000, 0.0009090200000000, 0.0007481600000000 ] - [ 0.0010099900000000, 0.0009090200000000, 0.0007481600000000 ] - [ -0.0009357300000000, 0.0019602900000000, -0.0014517300000000 ] - [ 0.0009357300000000, 0.0019602900000000, -0.0014517300000000 ] - [ 0.0100747500000000, -0.0010003800000000, -0.0024904600000000 ] - [ -0.0100747500000000, -0.0010003800000000, -0.0024904600000000 ] - [ 0.0009374400000000, -0.0034141400000000, -0.0023624100000000 ] - [ -0.0009374400000000, -0.0034141400000000, -0.0023624100000000 ] - [ -0.0010609200000000, 0.0015737300000000, 0.0012208600000000 ] - [ 0.0004698000000000, 0.0010961900000000, 0.0004044700000000 ] - [ -0.0003728300000000, 0.0012219900000000, -0.0005172900000000 ] - [ 0.0006122500000000, 0.0006981000000000, -0.0006583200000000 ] - [ -0.0048773100000000, 0.0003174700000000, -0.0052341800000000 ] - [ 0.0003717200000000, -0.0014103100000000, 0.0002920700000000 ] - [ -0.0033754600000000, 0.0025747200000000, 0.0040777800000000 ] - [ 0.0030151000000000, -0.0006744500000000, 0.0026112900000000 ] - [ 0.0002200000000000, -0.0032093100000000, 0.0029226700000000 ] - [ 0.0002392800000000, -0.0013303500000000, -0.0003658900000000 ] - [ -0.0066136000000000, -0.0220615000000000, 0.0066525600000000 ] - [ -0.0029050100000000, -0.0028774700000000, -0.0003339100000000 ] - [ 0.0114006100000000, -0.0292448400000000, -0.0110348600000000 ] - [ 0.0030471000000000, -0.0034400400000000, 0.0001732200000000 ] - [ -0.0002519600000000, -0.0030172400000000, -0.0031178200000000 ] - [ 0.0000397200000000, -0.0012021800000000, -0.0001955900000000 ] - [ -0.0114006100000000, -0.0292448400000000, -0.0110348600000000 ] - [ -0.0030471000000000, -0.0034400400000000, 0.0001732200000000 ] - [ 0.0002519600000000, -0.0030172400000000, -0.0031178200000000 ] - [ -0.0000397200000000, -0.0012021800000000, -0.0001955900000000 ] - [ -0.0002200000000000, -0.0032093100000000, 0.0029226700000000 ] - [ -0.0002392800000000, -0.0013303500000000, -0.0003658900000000 ] - [ 0.0066136000000000, -0.0220615000000000, 0.0066525600000000 ] - [ 0.0029050100000000, -0.0028774700000000, -0.0003339100000000 ] - [ 0.0010609200000000, 0.0015737300000000, 0.0012208600000000 ] - [ -0.0004698000000000, 0.0010961900000000, 0.0004044700000000 ] - [ 0.0003728300000000, 0.0012219900000000, -0.0005172900000000 ] - [ -0.0006122500000000, 0.0006981000000000, -0.0006583200000000 ] - [ 0.0048773100000000, 0.0003174700000000, -0.0052341800000000 ] - [ -0.0003717200000000, -0.0014103100000000, 0.0002920700000000 ] - [ 0.0033754600000000, 0.0025747200000000, 0.0040777800000000 ] - [ -0.0030151000000000, -0.0006744500000000, 0.0026112900000000 ] - [ -0.0001695100000000, 0.0018496400000000, -0.0003649400000000 ] - [ 0.0001695100000000, 0.0018496400000000, -0.0003649400000000 ] - [ -0.0002331300000000, 0.0017543800000000, -0.0006593300000000 ] - [ 0.0002331300000000, 0.0017543800000000, -0.0006593300000000 ] - [ 0.0008972600000000, 0.0010459300000000, 0.0003059400000000 ] - [ -0.0008972600000000, 0.0010459300000000, 0.0003059400000000 ] - [ 0.0018260900000000, 0.0026860400000000, 0.0004262900000000 ] - [ -0.0018260900000000, 0.0026860400000000, 0.0004262900000000 ] - [ 0.0000000000000000, 0.0015337700000000, -0.0016421600000000 ] - [ 0.0000000000000000, 0.0003062100000000, -0.0010198500000000 ] - [ 0.0000000000000000, 0.0038070600000000, 0.0007882500000000 ] - [ 0.0000000000000000, 0.0008146500000000, 0.0002256200000000 ] - [ 0.0000000000000000, 0.0019264500000000, 0.0005352200000000 ] - [ 0.0000000000000000, 0.0016988200000000, 0.0004692400000000 ] - [ 0.0000000000000000, 0.0017974000000000, 0.0004633000000000 ] - [ 0.0000000000000000, 0.0016060200000000, 0.0004412700000000 ] - [ -0.0027040900000000, 0.0043416700000000, -0.0013652100000000 ] - [ 0.0022254100000000, 0.0007356900000000, -0.0018297100000000 ] - [ -0.0012726000000000, 0.0002426500000000, 0.0021663700000000 ] - [ 0.0002798500000000, -0.0004940500000000, 0.0003970500000000 ] - [ -0.0000633400000000, 0.0011129100000000, 0.0001127300000000 ] - [ 0.0002702000000000, 0.0009466500000000, 0.0002595100000000 ] - [ -0.0010270400000000, 0.0020029200000000, -0.0008249300000000 ] - [ 0.0003041200000000, 0.0012211100000000, 0.0000875100000000 ] - [ 0.0000197800000000, 0.0014787600000000, -0.0001251000000000 ] - [ -0.0003589900000000, 0.0013523100000000, -0.0002874300000000 ] - [ 0.0004369100000000, 0.0019178300000000, 0.0003112900000000 ] - [ -0.0001639000000000, 0.0015659500000000, 0.0000775100000000 ] - [ -0.0002943300000000, 0.0018032800000000, -0.0003173800000000 ] - [ 0.0001295400000000, 0.0014849400000000, 0.0000100700000000 ] - [ -0.0000443300000000, 0.0016197000000000, 0.0000849100000000 ] - [ 0.0002521000000000, 0.0013985500000000, 0.0002308600000000 ] - [ 0.0002943300000000, 0.0018032800000000, -0.0003173800000000 ] - [ -0.0001295400000000, 0.0014849400000000, 0.0000100700000000 ] - [ 0.0000443300000000, 0.0016197000000000, 0.0000849100000000 ] - [ -0.0002521000000000, 0.0013985500000000, 0.0002308600000000 ] - [ -0.0000197800000000, 0.0014787600000000, -0.0001251000000000 ] - [ 0.0003589900000000, 0.0013523100000000, -0.0002874300000000 ] - [ -0.0004369100000000, 0.0019178300000000, 0.0003112900000000 ] - [ 0.0001639000000000, 0.0015659500000000, 0.0000775100000000 ] - [ 0.0027040900000000, 0.0043416700000000, -0.0013652100000000 ] - [ -0.0022254100000000, 0.0007356900000000, -0.0018297100000000 ] - [ 0.0012726000000000, 0.0002426500000000, 0.0021663700000000 ] - [ -0.0002798500000000, -0.0004940500000000, 0.0003970500000000 ] - [ 0.0000633400000000, 0.0011129100000000, 0.0001127300000000 ] - [ -0.0002702000000000, 0.0009466500000000, 0.0002595100000000 ] - [ 0.0010270400000000, 0.0020029200000000, -0.0008249300000000 ] - [ -0.0003041200000000, 0.0012211100000000, 0.0000875100000000 ] - [ 0.0011382800000000, -0.0033106300000000, -0.0013373500000000 ] - [ -0.0011382800000000, -0.0033106300000000, -0.0013373500000000 ] - [ 0.0013748600000000, -0.0032782400000000, 0.0010728600000000 ] - [ -0.0013748600000000, -0.0032782400000000, 0.0010728600000000 ] - [ -0.0164609400000000, -0.0103951800000000, 0.0011376100000000 ] - [ 0.0164609400000000, -0.0103951800000000, 0.0011376100000000 ] - [ -0.0046406700000000, 0.0023843400000000, 0.0007622600000000 ] - [ 0.0046406700000000, 0.0023843400000000, 0.0007622600000000 ] - [ 0.0000000000000000, -0.0186886000000000, 0.0160397200000000 ] - [ 0.0000000000000000, 0.0027525000000000, 0.0034990300000000 ] - [ 0.0000000000000000, -0.0066519900000000, -0.0183630400000000 ] - [ 0.0000000000000000, 0.0013322700000000, -0.0038172600000000 ] - [ 0.0000000000000000, -0.0071633100000000, -0.0014114200000000 ] - [ 0.0000000000000000, -0.0031702600000000, -0.0000030000000000 ] - [ 0.0000000000000000, -0.0034915300000000, 0.0006107700000000 ] - [ 0.0000000000000000, -0.0019334300000000, 0.0004256400000000 ] - [ 0.0000000000000000, 0.1247926800000000, 0.0075848700000000 ] - [ 0.0000000000000000, 0.0082622000000000, -0.0010919200000000 ] - [ 0.0000000000000000, 0.0080449500000000, 0.0002391800000000 ] - [ 0.0000000000000000, 0.0023353600000000, -0.0003505100000000 ] - [ 0.0000000000000000, -0.0095202100000000, -0.0182721000000000 ] - [ 0.0000000000000000, 0.0003459900000000, -0.0013898500000000 ] - [ 0.0000000000000000, -0.0095181600000000, 0.0163482100000000 ] - [ 0.0000000000000000, 0.0003469800000000, 0.0017663800000000 ] - [ 0.0015499100000000, 0.0003442600000000, 0.0001467400000000 ] - [ -0.0015499100000000, 0.0003442600000000, 0.0001467400000000 ] - [ 0.0167192200000000, -0.0098030700000000, 0.0012365300000000 ] - [ -0.0167192200000000, -0.0098030700000000, 0.0012365300000000 ] - [ 0.0013151000000000, 0.0148306500000000, -0.0002879200000000 ] - [ -0.0013151000000000, 0.0148306500000000, -0.0002879200000000 ] - [ 0.0026691300000000, 0.0113128400000000, 0.0047507900000000 ] - [ -0.0026691300000000, 0.0113128400000000, 0.0047507900000000 ] - [ -0.0000205200000000, -0.0030061800000000, 0.0004302900000000 ] - [ 0.0000205200000000, -0.0030061800000000, 0.0004302900000000 ] - [ -0.0000262600000000, -0.0024659500000000, 0.0004258200000000 ] - [ 0.0000262600000000, -0.0024659500000000, 0.0004258200000000 ] - [ -0.0009953500000000, -0.0028202700000000, 0.0005862300000000 ] - [ 0.0009953500000000, -0.0028202700000000, 0.0005862300000000 ] - [ -0.0010998600000000, -0.0028228700000000, -0.0015495400000000 ] - [ 0.0010998600000000, -0.0028228700000000, -0.0015495400000000 ] - [ 0.0000000000000000, -0.0025086500000000, 0.0005323000000000 ] - [ 0.0000000000000000, -0.0010412000000000, 0.0003841600000000 ] - [ 0.0000000000000000, -0.0052829000000000, 0.0006259700000000 ] - [ 0.0000000000000000, -0.0022332900000000, 0.0003061900000000 ] - [ 0.0000000000000000, -0.0028722200000000, -0.0004140800000000 ] - [ 0.0000000000000000, -0.0023360200000000, -0.0003936800000000 ] - [ 0.0000000000000000, -0.0031997600000000, -0.0004470500000000 ] - [ 0.0000000000000000, -0.0024573000000000, -0.0004385800000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0054521800000000, 0.0168258000000000 ] - [ 0.0000000000000000, 0.0004939400000000, 0.0010146400000000 ] - [ 0.0000000000000000, -0.0054504200000000, -0.0078414800000000 ] - [ 0.0000000000000000, -0.0012677300000000, -0.0004948100000000 ] - [ 0.0000000000000000, -0.0017950300000000, -0.0037476000000000 ] - [ 0.0000000000000000, -0.0006522400000000, -0.0010394400000000 ] - [ 0.0000000000000000, 0.0021271900000000, 0.0030585400000000 ] - [ 0.0000000000000000, 0.0001204100000000, 0.0005665200000000 ] - [ 0.0010389400000000, -0.0014353200000000, -0.0004897100000000 ] - [ -0.0010389400000000, -0.0014353200000000, -0.0004897100000000 ] - [ -0.0016023400000000, 0.0017563400000000, 0.0013017400000000 ] - [ 0.0016023400000000, 0.0017563400000000, 0.0013017400000000 ] - [ 0.0009758500000000, 0.0012061600000000, 0.0054848800000000 ] - [ -0.0009758500000000, 0.0012061600000000, 0.0054848800000000 ] - [ 0.0004389300000000, -0.0024548500000000, -0.0044579100000000 ] - [ -0.0004389300000000, -0.0024548500000000, -0.0044579100000000 ] - [ -0.0003071800000000, -0.0000873400000000, 0.0015636400000000 ] - [ -0.0000069800000000, 0.0003590200000000, 0.0008499200000000 ] - [ -0.0000515000000000, 0.0008367600000000, -0.0014831600000000 ] - [ 0.0004550000000000, 0.0002251900000000, -0.0009430400000000 ] - [ -0.0061954000000000, 0.0025647300000000, -0.0081486300000000 ] - [ 0.0006653300000000, 0.0005602100000000, -0.0010262000000000 ] - [ 0.0037961700000000, -0.0032143600000000, 0.0031132100000000 ] - [ -0.0002970600000000, -0.0001596700000000, 0.0016365500000000 ] - [ -0.0004119400000000, 0.0005510100000000, -0.0060084400000000 ] - [ 0.0013361000000000, -0.0020532000000000, -0.0024457300000000 ] - [ 0.0031597000000000, -0.0002565300000000, 0.0091939200000000 ] - [ -0.0038301700000000, 0.0009101500000000, 0.0023862200000000 ] - [ -0.0080311600000000, 0.0088232900000000, 0.0215437100000000 ] - [ -0.0032969600000000, -0.0024856300000000, 0.0028816500000000 ] - [ -0.0002737500000000, -0.0011170100000000, -0.0065443700000000 ] - [ 0.0013811900000000, 0.0015459200000000, -0.0025693200000000 ] - [ 0.0080311600000000, 0.0088232900000000, 0.0215437100000000 ] - [ 0.0032969600000000, -0.0024856300000000, 0.0028816500000000 ] - [ 0.0002737500000000, -0.0011170100000000, -0.0065443700000000 ] - [ -0.0013811900000000, 0.0015459200000000, -0.0025693200000000 ] - [ 0.0004119400000000, 0.0005510100000000, -0.0060084400000000 ] - [ -0.0013361000000000, -0.0020532000000000, -0.0024457300000000 ] - [ -0.0031597000000000, -0.0002565300000000, 0.0091939200000000 ] - [ 0.0038301700000000, 0.0009101500000000, 0.0023862200000000 ] - [ 0.0003071800000000, -0.0000873400000000, 0.0015636400000000 ] - [ 0.0000069800000000, 0.0003590200000000, 0.0008499200000000 ] - [ 0.0000515000000000, 0.0008367600000000, -0.0014831600000000 ] - [ -0.0004550000000000, 0.0002251900000000, -0.0009430400000000 ] - [ 0.0061954000000000, 0.0025647300000000, -0.0081486300000000 ] - [ -0.0006653300000000, 0.0005602100000000, -0.0010262000000000 ] - [ -0.0037961700000000, -0.0032143600000000, 0.0031132100000000 ] - [ 0.0002970600000000, -0.0001596700000000, 0.0016365500000000 ] - [ 0.0000378400000000, 0.0002686300000000, 0.0000684400000000 ] - [ -0.0000378400000000, 0.0002686300000000, 0.0000684400000000 ] - [ -0.0000664400000000, 0.0004034900000000, -0.0002323500000000 ] - [ 0.0000664400000000, 0.0004034900000000, -0.0002323500000000 ] - [ 0.0002873800000000, 0.0009517100000000, -0.0008823300000000 ] - [ -0.0002873800000000, 0.0009517100000000, -0.0008823300000000 ] - [ -0.0001271400000000, -0.0007951300000000, 0.0018572200000000 ] - [ 0.0001271400000000, -0.0007951300000000, 0.0018572200000000 ] - [ 0.0000000000000000, 0.0008915800000000, -0.0003183300000000 ] - [ 0.0000000000000000, 0.0003542900000000, -0.0002001300000000 ] - [ 0.0000000000000000, -0.0019178200000000, -0.0005390300000000 ] - [ 0.0000000000000000, -0.0001064400000000, -0.0000185000000000 ] - [ 0.0000000000000000, 0.0002612200000000, 0.0003702600000000 ] - [ 0.0000000000000000, 0.0004329200000000, 0.0003572700000000 ] - [ 0.0000000000000000, 0.0003732900000000, -0.0001922300000000 ] - [ 0.0000000000000000, 0.0003069000000000, -0.0001761600000000 ] - [ -0.0047776200000000, 0.0038582700000000, 0.0048680100000000 ] - [ 0.0004902000000000, 0.0003696500000000, 0.0002655300000000 ] - [ 0.0022434200000000, -0.0015160300000000, -0.0033618700000000 ] - [ 0.0000700300000000, -0.0003867700000000, -0.0006164300000000 ] - [ -0.0000302300000000, -0.0001950600000000, -0.0001990400000000 ] - [ -0.0001967400000000, -0.0001756200000000, -0.0002232600000000 ] - [ -0.0001248700000000, 0.0006413300000000, 0.0000523100000000 ] - [ 0.0004669700000000, 0.0005421800000000, 0.0005085200000000 ] - [ -0.0001346700000000, 0.0004143300000000, -0.0002623700000000 ] - [ -0.0002175400000000, 0.0004781800000000, -0.0002099000000000 ] - [ 0.0001783000000000, 0.0001082700000000, 0.0003380600000000 ] - [ 0.0001264500000000, 0.0000364400000000, 0.0001569600000000 ] - [ -0.0000055900000000, 0.0002843000000000, 0.0002604600000000 ] - [ 0.0000652600000000, 0.0002927500000000, 0.0003386400000000 ] - [ 0.0000148600000000, 0.0002476500000000, -0.0002905700000000 ] - [ -0.0000262500000000, 0.0001927700000000, -0.0002933300000000 ] - [ 0.0000055900000000, 0.0002843000000000, 0.0002604600000000 ] - [ -0.0000652600000000, 0.0002927500000000, 0.0003386400000000 ] - [ -0.0000148600000000, 0.0002476500000000, -0.0002905700000000 ] - [ 0.0000262500000000, 0.0001927700000000, -0.0002933300000000 ] - [ 0.0001346700000000, 0.0004143300000000, -0.0002623700000000 ] - [ 0.0002175400000000, 0.0004781800000000, -0.0002099000000000 ] - [ -0.0001783000000000, 0.0001082700000000, 0.0003380600000000 ] - [ -0.0001264500000000, 0.0000364400000000, 0.0001569600000000 ] - [ 0.0047776200000000, 0.0038582700000000, 0.0048680100000000 ] - [ -0.0004902000000000, 0.0003696500000000, 0.0002655300000000 ] - [ -0.0022434200000000, -0.0015160300000000, -0.0033618700000000 ] - [ -0.0000700300000000, -0.0003867700000000, -0.0006164300000000 ] - [ 0.0000302300000000, -0.0001950600000000, -0.0001990400000000 ] - [ 0.0001967400000000, -0.0001756200000000, -0.0002232600000000 ] - [ 0.0001248700000000, 0.0006413300000000, 0.0000523100000000 ] - [ -0.0004669700000000, 0.0005421800000000, 0.0005085200000000 ] - [ -0.0003058000000000, 0.0009669500000000, -0.0010943300000000 ] - [ 0.0003058000000000, 0.0009669500000000, -0.0010943300000000 ] - [ 0.0004051600000000, -0.0015344700000000, 0.0007345600000000 ] - [ -0.0004051600000000, -0.0015344700000000, 0.0007345600000000 ] - [ 0.0012449300000000, 0.0008761200000000, -0.0121894700000000 ] - [ -0.0012449300000000, 0.0008761200000000, -0.0121894700000000 ] - [ -0.0018590500000000, -0.0005691600000000, 0.0072628900000000 ] - [ 0.0018590500000000, -0.0005691600000000, 0.0072628900000000 ] - [ 0.0000000000000000, -0.0264514300000000, 0.0089189100000000 ] - [ 0.0000000000000000, -0.0013256400000000, -0.0000275100000000 ] - [ 0.0000000000000000, 0.0134759500000000, 0.0071569700000000 ] - [ 0.0000000000000000, 0.0020643100000000, 0.0002482100000000 ] - [ 0.0000000000000000, -0.0014110100000000, -0.0021733100000000 ] - [ 0.0000000000000000, -0.0000267700000000, -0.0008620700000000 ] - [ 0.0000000000000000, 0.0005240600000000, 0.0024303000000000 ] - [ 0.0000000000000000, -0.0002389000000000, 0.0013185100000000 ] - [ 0.0000000000000000, -0.0088243700000000, -0.1165786400000000 ] - [ 0.0000000000000000, 0.0010662200000000, -0.0057244900000000 ] - [ 0.0000000000000000, -0.0002291700000000, 0.0134602700000000 ] - [ 0.0000000000000000, 0.0003339500000000, 0.0041691700000000 ] - [ 0.0000000000000000, 0.0164920200000000, 0.0189017800000000 ] - [ 0.0000000000000000, 0.0017766300000000, 0.0005351200000000 ] - [ 0.0000000000000000, -0.0182110700000000, 0.0188446900000000 ] - [ 0.0000000000000000, -0.0013740500000000, 0.0005462900000000 ] - [ 0.0001063500000000, -0.0001310100000000, 0.0053629400000000 ] - [ -0.0001063500000000, -0.0001310100000000, 0.0053629400000000 ] - [ 0.0034022400000000, -0.0012285200000000, -0.0221186900000000 ] - [ -0.0034022400000000, -0.0012285200000000, -0.0221186900000000 ] - [ -0.0183778200000000, -0.0002525700000000, 0.0108493700000000 ] - [ 0.0183778200000000, -0.0002525700000000, 0.0108493700000000 ] - [ 0.0146355900000000, 0.0047444900000000, 0.0138975100000000 ] - [ -0.0146355900000000, 0.0047444900000000, 0.0138975100000000 ] - [ -0.0000355700000000, -0.0004419500000000, -0.0003572200000000 ] - [ 0.0000355700000000, -0.0004419500000000, -0.0003572200000000 ] - [ 0.0000182500000000, -0.0004394700000000, 0.0004819100000000 ] - [ -0.0000182500000000, -0.0004394700000000, 0.0004819100000000 ] - [ -0.0005893200000000, -0.0015347300000000, -0.0000007800000000 ] - [ 0.0005893200000000, -0.0015347300000000, -0.0000007800000000 ] - [ 0.0005095300000000, 0.0005907300000000, 0.0000006300000000 ] - [ -0.0005095300000000, 0.0005907300000000, 0.0000006300000000 ] - [ 0.0000000000000000, -0.0005274400000000, 0.0016613500000000 ] - [ 0.0000000000000000, -0.0003736600000000, 0.0007344000000000 ] - [ 0.0000000000000000, -0.0006148200000000, -0.0019977900000000 ] - [ 0.0000000000000000, -0.0002910700000000, -0.0005372500000000 ] - [ 0.0000000000000000, -0.0004287600000000, -0.0002983500000000 ] - [ 0.0000000000000000, -0.0004064000000000, -0.0003806700000000 ] - [ 0.0000000000000000, -0.0004578900000000, 0.0001843500000000 ] - [ 0.0000000000000000, -0.0004501600000000, 0.0002225100000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0056779900000000, -0.0157693500000000 ] - [ 0.0000000000000000, -0.0003524400000000, -0.0009977100000000 ] - [ 0.0000000000000000, 0.0057001000000000, 0.0079179000000000 ] - [ 0.0000000000000000, 0.0014138400000000, 0.0004917700000000 ] - [ 0.0000000000000000, 0.0016491100000000, 0.0037506100000000 ] - [ 0.0000000000000000, 0.0005049900000000, 0.0010428500000000 ] - [ 0.0000000000000000, -0.0022687500000000, -0.0030553500000000 ] - [ 0.0000000000000000, -0.0002640500000000, -0.0005613500000000 ] - [ -0.0010421000000000, 0.0012996300000000, 0.0004908500000000 ] - [ 0.0010421000000000, 0.0012996300000000, 0.0004908500000000 ] - [ 0.0016012000000000, -0.0018924000000000, -0.0013067000000000 ] - [ -0.0016012000000000, -0.0018924000000000, -0.0013067000000000 ] - [ -0.0010625500000000, -0.0011315500000000, -0.0054590300000000 ] - [ 0.0010625500000000, -0.0011315500000000, -0.0054590300000000 ] - [ -0.0004283800000000, 0.0025968800000000, 0.0044528300000000 ] - [ 0.0004283800000000, 0.0025968800000000, 0.0044528300000000 ] - [ 0.0003047700000000, 0.0000316700000000, -0.0015617800000000 ] - [ 0.0000073400000000, -0.0004165100000000, -0.0008511700000000 ] - [ 0.0000529100000000, -0.0008910300000000, 0.0014766200000000 ] - [ -0.0004509000000000, -0.0002811100000000, 0.0009362600000000 ] - [ 0.0061632200000000, -0.0024810000000000, 0.0081083700000000 ] - [ -0.0006583000000000, -0.0005032500000000, 0.0010325200000000 ] - [ -0.0038068400000000, 0.0032435800000000, -0.0031901800000000 ] - [ 0.0002898600000000, 0.0002097200000000, -0.0016530800000000 ] - [ 0.0003867600000000, -0.0005848600000000, 0.0060244100000000 ] - [ -0.0013289300000000, 0.0020335900000000, 0.0024411000000000 ] - [ -0.0026859700000000, 0.0007370400000000, -0.0097450300000000 ] - [ 0.0038276700000000, -0.0009239800000000, -0.0023930800000000 ] - [ 0.0073746400000000, -0.0081833100000000, -0.0209311200000000 ] - [ 0.0032959000000000, 0.0024893900000000, -0.0028684800000000 ] - [ 0.0002906800000000, 0.0011015200000000, 0.0065255400000000 ] - [ -0.0013855600000000, -0.0015463400000000, 0.0025698000000000 ] - [ -0.0073746400000000, -0.0081833100000000, -0.0209311200000000 ] - [ -0.0032959000000000, 0.0024893900000000, -0.0028684800000000 ] - [ -0.0002906800000000, 0.0011015200000000, 0.0065255400000000 ] - [ 0.0013855600000000, -0.0015463400000000, 0.0025698000000000 ] - [ -0.0003867600000000, -0.0005848600000000, 0.0060244100000000 ] - [ 0.0013289300000000, 0.0020335900000000, 0.0024411000000000 ] - [ 0.0026859700000000, 0.0007370400000000, -0.0097450300000000 ] - [ -0.0038276700000000, -0.0009239800000000, -0.0023930800000000 ] - [ -0.0003047700000000, 0.0000316700000000, -0.0015617800000000 ] - [ -0.0000073400000000, -0.0004165100000000, -0.0008511700000000 ] - [ -0.0000529100000000, -0.0008910300000000, 0.0014766200000000 ] - [ 0.0004509000000000, -0.0002811100000000, 0.0009362600000000 ] - [ -0.0061632200000000, -0.0024810000000000, 0.0081083700000000 ] - [ 0.0006583000000000, -0.0005032500000000, 0.0010325200000000 ] - [ 0.0038068400000000, 0.0032435800000000, -0.0031901800000000 ] - [ -0.0002898600000000, 0.0002097200000000, -0.0016530800000000 ] - [ -0.0000381300000000, -0.0001260600000000, -0.0000635800000000 ] - [ 0.0000381300000000, -0.0001260600000000, -0.0000635800000000 ] - [ 0.0000662000000000, -0.0002596500000000, 0.0002359400000000 ] - [ -0.0000662000000000, -0.0002596500000000, 0.0002359400000000 ] - [ -0.0002814200000000, -0.0010904800000000, 0.0008892300000000 ] - [ 0.0002814200000000, -0.0010904800000000, 0.0008892300000000 ] - [ 0.0001369000000000, 0.0006558200000000, -0.0018439100000000 ] - [ -0.0001369000000000, 0.0006558200000000, -0.0018439100000000 ] - [ 0.0000000000000000, -0.0010341500000000, 0.0003157200000000 ] - [ 0.0000000000000000, -0.0004981500000000, 0.0002017800000000 ] - [ 0.0000000000000000, 0.0017706200000000, 0.0005299100000000 ] - [ 0.0000000000000000, -0.0000396800000000, 0.0000103100000000 ] - [ 0.0000000000000000, -0.0001171300000000, -0.0003731700000000 ] - [ 0.0000000000000000, -0.0002899700000000, -0.0003598400000000 ] - [ 0.0000000000000000, -0.0002297300000000, 0.0001875900000000 ] - [ 0.0000000000000000, -0.0001629100000000, 0.0001716100000000 ] - [ 0.0047283300000000, -0.0038892500000000, -0.0048205600000000 ] - [ -0.0004959800000000, -0.0004443400000000, -0.0002541800000000 ] - [ -0.0022614200000000, 0.0014784200000000, 0.0033626700000000 ] - [ -0.0000623400000000, 0.0003307000000000, 0.0006075800000000 ] - [ 0.0000309200000000, 0.0002530000000000, 0.0002004200000000 ] - [ 0.0001977300000000, 0.0002334200000000, 0.0002240500000000 ] - [ 0.0001241300000000, -0.0005807700000000, -0.0000517300000000 ] - [ -0.0004624700000000, -0.0004834100000000, -0.0005033300000000 ] - [ 0.0001360500000000, -0.0004192900000000, 0.0002627400000000 ] - [ 0.0002163800000000, -0.0004840600000000, 0.0002089200000000 ] - [ -0.0001775000000000, -0.0001138700000000, -0.0003378200000000 ] - [ -0.0001286600000000, -0.0000426400000000, -0.0001586100000000 ] - [ 0.0000049500000000, -0.0002731300000000, -0.0002598400000000 ] - [ -0.0000639500000000, -0.0002827600000000, -0.0003365300000000 ] - [ -0.0000150900000000, -0.0002358700000000, 0.0002903800000000 ] - [ 0.0000278300000000, -0.0001825800000000, 0.0002944300000000 ] - [ -0.0000049500000000, -0.0002731300000000, -0.0002598400000000 ] - [ 0.0000639500000000, -0.0002827600000000, -0.0003365300000000 ] - [ 0.0000150900000000, -0.0002358700000000, 0.0002903800000000 ] - [ -0.0000278300000000, -0.0001825800000000, 0.0002944300000000 ] - [ -0.0001360500000000, -0.0004192900000000, 0.0002627400000000 ] - [ -0.0002163800000000, -0.0004840600000000, 0.0002089200000000 ] - [ 0.0001775000000000, -0.0001138700000000, -0.0003378200000000 ] - [ 0.0001286600000000, -0.0000426400000000, -0.0001586100000000 ] - [ -0.0047283300000000, -0.0038892500000000, -0.0048205600000000 ] - [ 0.0004959800000000, -0.0004443400000000, -0.0002541800000000 ] - [ 0.0022614200000000, 0.0014784200000000, 0.0033626700000000 ] - [ 0.0000623400000000, 0.0003307000000000, 0.0006075800000000 ] - [ -0.0000309200000000, 0.0002530000000000, 0.0002004200000000 ] - [ -0.0001977300000000, 0.0002334200000000, 0.0002240500000000 ] - [ -0.0001241300000000, -0.0005807700000000, -0.0000517300000000 ] - [ 0.0004624700000000, -0.0004834100000000, -0.0005033300000000 ] - [ 0.0003086500000000, -0.0009725700000000, 0.0010957000000000 ] - [ -0.0003086500000000, -0.0009725700000000, 0.0010957000000000 ] - [ -0.0004030000000000, 0.0015336500000000, -0.0007315600000000 ] - [ 0.0004030000000000, 0.0015336500000000, -0.0007315600000000 ] - [ -0.0012699500000000, -0.0007540100000000, 0.0121910500000000 ] - [ 0.0012699500000000, -0.0007540100000000, 0.0121910500000000 ] - [ 0.0018064700000000, 0.0005551200000000, -0.0072491300000000 ] - [ -0.0018064700000000, 0.0005551200000000, -0.0072491300000000 ] - [ 0.0000000000000000, 0.0261303300000000, -0.0088304000000000 ] - [ 0.0000000000000000, 0.0013218700000000, -0.0000014900000000 ] - [ 0.0000000000000000, -0.0136305400000000, -0.0070822500000000 ] - [ 0.0000000000000000, -0.0020568000000000, -0.0002242500000000 ] - [ 0.0000000000000000, 0.0014043600000000, 0.0021648700000000 ] - [ 0.0000000000000000, 0.0000310100000000, 0.0008565400000000 ] - [ 0.0000000000000000, -0.0005239400000000, -0.0024258600000000 ] - [ 0.0000000000000000, 0.0002392200000000, -0.0013149300000000 ] - [ 0.0000000000000000, 0.0068653400000000, 0.1151812400000000 ] - [ 0.0000000000000000, -0.0010804700000000, 0.0056876500000000 ] - [ 0.0000000000000000, 0.0002969000000000, -0.0135150300000000 ] - [ 0.0000000000000000, -0.0003241200000000, -0.0042022300000000 ] - [ 0.0000000000000000, -0.0163461800000000, -0.0188850400000000 ] - [ 0.0000000000000000, -0.0017858700000000, -0.0005838100000000 ] - [ 0.0000000000000000, 0.0183509700000000, -0.0189423200000000 ] - [ 0.0000000000000000, 0.0013624700000000, -0.0005720800000000 ] - [ -0.0001083000000000, 0.0001301000000000, -0.0053243500000000 ] - [ 0.0001083000000000, 0.0001301000000000, -0.0053243500000000 ] - [ -0.0033705800000000, 0.0011846500000000, 0.0221559600000000 ] - [ 0.0033705800000000, 0.0011846500000000, 0.0221559600000000 ] - [ 0.0182111200000000, 0.0003168200000000, -0.0108016700000000 ] - [ -0.0182111200000000, 0.0003168200000000, -0.0108016700000000 ] - [ -0.0147270400000000, -0.0046868500000000, -0.0138660600000000 ] - [ 0.0147270400000000, -0.0046868500000000, -0.0138660600000000 ] - [ 0.0000351300000000, 0.0004508900000000, 0.0003204600000000 ] - [ -0.0000351300000000, 0.0004508900000000, 0.0003204600000000 ] - [ -0.0000190500000000, 0.0004484600000000, -0.0005166300000000 ] - [ 0.0000190500000000, 0.0004484600000000, -0.0005166300000000 ] - [ 0.0005826100000000, 0.0015151500000000, -0.0000376300000000 ] - [ -0.0005826100000000, 0.0015151500000000, -0.0000376300000000 ] - [ -0.0005124500000000, -0.0006094200000000, -0.0000359700000000 ] - [ 0.0005124500000000, -0.0006094200000000, -0.0000359700000000 ] - [ 0.0000000000000000, 0.0005019900000000, -0.0016254000000000 ] - [ 0.0000000000000000, 0.0003592800000000, -0.0006993200000000 ] - [ 0.0000000000000000, 0.0005929600000000, 0.0020293500000000 ] - [ 0.0000000000000000, 0.0002815400000000, 0.0005759500000000 ] - [ 0.0000000000000000, 0.0004374700000000, 0.0003331600000000 ] - [ 0.0000000000000000, 0.0004171000000000, 0.0004156900000000 ] - [ 0.0000000000000000, 0.0004658800000000, -0.0001472700000000 ] - [ 0.0000000000000000, 0.0004597900000000, -0.0001862300000000 ]