# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2ba3de75-9885-4420-b778-0bf878dfae31/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 LiIO3 / P6_3 (173) / materials id 22955](https://mdr.nims.go.jp/datasets/73377d06-e805-4800-806f-1c17e2be18e9) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.396649810000000, -0.000000030000000, 0.000000000000000 ] # a - [ -2.698324890000000, 4.673635850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.047298419999999 ] # c points: - symbol: O # 1 coordinates: [ 0.076544900000000, 0.736801870000000, 0.334856080000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.923455100000000, 0.263198130000000, 0.834856080000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.339743030000000, 0.076544900000000, 0.834856080000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.263198130000000, 0.339743030000000, 0.334856080000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.736801870000000, 0.660256970000000, 0.834856080000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.660256970000000, 0.923455100000000, 0.334856080000000 ] mass: 15.999400 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.077038220000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.577038220000000 ] mass: 6.941000 - symbol: I # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.509095080000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.009095080000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.185300147020192, 0.106983088728499, 0.000000000000000 ] # a* - [ 0.000000001189439, 0.213966178646437, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.198125792609663 ] # c*unit_cell: lattice: - [ 5.396649810000000, -0.000000030000000, 0.000000000000000 ] # a - [ -2.698324890000000, 4.673635850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.047298420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.076544900000000, 0.736801870000000, 0.334856080000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.923455100000000, 0.263198130000000, 0.834856080000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.339743030000000, 0.076544900000000, 0.834856080000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.263198130000000, 0.339743030000000, 0.334856080000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.736801870000000, 0.660256970000000, 0.834856080000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.660256970000000, 0.923455100000000, 0.334856080000000 ] mass: 15.999400 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.077038220000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.577038220000000 ] mass: 6.941000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.509095080000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.009095080000000 ] mass: 126.904470 reduced_to: 10supercell: lattice: - [ 10.793299620000001, -0.000000060000000, 0.000000000000000 ] # a - [ -5.396649780000000, 9.347271700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.141895259999998 ] # c points: - symbol: O # 1 coordinates: [ 0.038272450000000, 0.368400935000000, 0.111618693333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.538272450000000, 0.368400935000000, 0.111618693333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.038272450000000, 0.868400935000000, 0.111618693333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.538272450000000, 0.868400935000000, 0.111618693333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.038272450000000, 0.368400935000000, 0.444952026666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.538272450000000, 0.368400935000000, 0.444952026666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.038272450000000, 0.868400935000000, 0.444952026666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.538272450000000, 0.868400935000000, 0.444952026666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.038272450000000, 0.368400935000000, 0.778285360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.538272450000000, 0.368400935000000, 0.778285360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.038272450000000, 0.868400935000000, 0.778285360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.538272450000000, 0.868400935000000, 0.778285360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.461727550000000, 0.131599065000000, 0.278285360000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.961727550000000, 0.131599065000000, 0.278285360000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.461727550000000, 0.631599065000000, 0.278285360000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.961727550000000, 0.631599065000000, 0.278285360000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.461727550000000, 0.131599065000000, 0.611618693333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 18 coordinates: [ 0.961727550000000, 0.131599065000000, 0.611618693333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 19 coordinates: [ 0.461727550000000, 0.631599065000000, 0.611618693333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.961727550000000, 0.631599065000000, 0.611618693333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 21 coordinates: [ 0.461727550000000, 0.131599065000000, 0.944952026666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.961727550000000, 0.131599065000000, 0.944952026666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 23 coordinates: [ 0.461727550000000, 0.631599065000000, 0.944952026666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 24 coordinates: [ 0.961727550000000, 0.631599065000000, 0.944952026666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 25 coordinates: [ 0.169871515000000, 0.038272450000000, 0.278285360000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.669871515000000, 0.038272450000000, 0.278285360000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.169871515000000, 0.538272450000000, 0.278285360000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.669871515000000, 0.538272450000000, 0.278285360000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.169871515000000, 0.038272450000000, 0.611618693333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.669871515000000, 0.038272450000000, 0.611618693333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.169871515000000, 0.538272450000000, 0.611618693333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.669871515000000, 0.538272450000000, 0.611618693333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.169871515000000, 0.038272450000000, 0.944952026666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.669871515000000, 0.038272450000000, 0.944952026666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 35 coordinates: [ 0.169871515000000, 0.538272450000000, 0.944952026666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 36 coordinates: [ 0.669871515000000, 0.538272450000000, 0.944952026666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 37 coordinates: [ 0.131599065000000, 0.169871515000000, 0.111618693333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.631599065000000, 0.169871515000000, 0.111618693333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.131599065000000, 0.669871515000000, 0.111618693333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.631599065000000, 0.669871515000000, 0.111618693333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.131599065000000, 0.169871515000000, 0.444952026666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.631599065000000, 0.169871515000000, 0.444952026666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.131599065000000, 0.669871515000000, 0.444952026666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 44 coordinates: [ 0.631599065000000, 0.669871515000000, 0.444952026666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 45 coordinates: [ 0.131599065000000, 0.169871515000000, 0.778285360000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.631599065000000, 0.169871515000000, 0.778285360000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 47 coordinates: [ 0.131599065000000, 0.669871515000000, 0.778285360000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 48 coordinates: [ 0.631599065000000, 0.669871515000000, 0.778285360000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.368400935000000, 0.330128485000000, 0.278285360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.868400935000000, 0.330128485000000, 0.278285360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.368400935000000, 0.830128485000000, 0.278285360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.868400935000000, 0.830128485000000, 0.278285360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.368400935000000, 0.330128485000000, 0.611618693333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.868400935000000, 0.330128485000000, 0.611618693333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.368400935000000, 0.830128485000000, 0.611618693333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.868400935000000, 0.830128485000000, 0.611618693333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.368400935000000, 0.330128485000000, 0.944952026666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 58 coordinates: [ 0.868400935000000, 0.330128485000000, 0.944952026666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 59 coordinates: [ 0.368400935000000, 0.830128485000000, 0.944952026666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 60 coordinates: [ 0.868400935000000, 0.830128485000000, 0.944952026666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 61 coordinates: [ 0.330128485000000, 0.461727550000000, 0.111618693333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.830128485000000, 0.461727550000000, 0.111618693333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.330128485000000, 0.961727550000000, 0.111618693333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.830128485000000, 0.961727550000000, 0.111618693333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.330128485000000, 0.461727550000000, 0.444952026666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.830128485000000, 0.461727550000000, 0.444952026666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.330128485000000, 0.961727550000000, 0.444952026666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 68 coordinates: [ 0.830128485000000, 0.961727550000000, 0.444952026666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 69 coordinates: [ 0.330128485000000, 0.461727550000000, 0.778285360000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 70 coordinates: [ 0.830128485000000, 0.461727550000000, 0.778285360000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 71 coordinates: [ 0.330128485000000, 0.961727550000000, 0.778285360000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 72 coordinates: [ 0.830128485000000, 0.961727550000000, 0.778285360000000 ] mass: 15.999400 reduced_to: 61 - symbol: Li # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.025679406666667 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.025679406666667 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.025679406666667 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.025679406666667 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.359012740000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.359012740000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.359012740000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.359012740000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.692346073333333 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.692346073333333 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.692346073333333 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.692346073333333 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.192346073333333 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.192346073333333 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.192346073333333 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.192346073333333 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.525679406666667 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.525679406666667 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.525679406666667 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.525679406666667 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.859012740000000 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.859012740000000 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.859012740000000 ] mass: 6.941000 reduced_to: 85 - symbol: Li # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.859012740000000 ] mass: 6.941000 reduced_to: 85 - symbol: I # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.169698360000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.169698360000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.169698360000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.169698360000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.503031693333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.503031693333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.503031693333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.503031693333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.836365026666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.836365026666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.836365026666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.836365026666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.003031693333333 ] mass: 126.904470 reduced_to: 109 - symbol: I # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.003031693333333 ] mass: 126.904470 reduced_to: 109 - symbol: I # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.003031693333333 ] mass: 126.904470 reduced_to: 109 - symbol: I # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.003031693333333 ] mass: 126.904470 reduced_to: 109 - symbol: I # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.336365026666667 ] mass: 126.904470 reduced_to: 109 - symbol: I # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.336365026666667 ] mass: 126.904470 reduced_to: 109 - symbol: I # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.336365026666667 ] mass: 126.904470 reduced_to: 109 - symbol: I # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.336365026666667 ] mass: 126.904470 reduced_to: 109 - symbol: I # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.669698360000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.669698360000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.669698360000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.669698360000000 ] mass: 126.904470 reduced_to: 109born_effective_charge:- # 1 (O) - [ -2.382399000000000, 0.159434670000000, -1.157418950000000 ] - [ -0.028750910000000, -1.311589930000000, -0.130612990000000 ] - [ -0.533218930000000, -0.233696450000000, -1.533575300000000 ]- # 2 (O) - [ -2.382399000000000, 0.159434670000000, 1.157418950000000 ] - [ -0.028750910000000, -1.311589930000000, 0.130612990000000 ] - [ 0.533218930000000, 0.233696450000000, -1.533575300000000 ]- # 3 (O) - [ -1.635879925769212, -0.402252080552862, -0.465595309848870 ] - [ -0.590437656032650, -2.058109004230788, -1.067660707352500 ] - [ -0.064222401623176, -0.578629365050390, -1.533575300000000 ]- # 4 (O) - [ -1.522704469894004, 0.525095776856769, 0.691823640151130 ] - [ 0.336910200237480, -2.171284460105996, -0.937047717352500 ] - [ 0.468996528376824, -0.344932915050390, -1.533575300000000 ]- # 5 (O) - [ -1.522704469894004, 0.525095776856769, -0.691823640151130 ] - [ 0.336910200237480, -2.171284460105996, 0.937047717352500 ] - [ -0.468996528376824, 0.344932915050390, -1.533575300000000 ]- # 6 (O) - [ -1.635879925769212, -0.402252080552862, 0.465595309848870 ] - [ -0.590437656032650, -2.058109004230788, 1.067660707352500 ] - [ 0.064222401623176, 0.578629365050390, -1.533575300000000 ]- # 7 (Li) - [ 1.427447280000000, -0.211835610000000, 0.000000000000000 ] - [ 0.211835610000000, 1.427447280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.080037270000000 ]- # 8 (Li) - [ 1.427447280911881, -0.211835609855306, 0.000000000000000 ] - [ 0.211835610144694, 1.427447279088119, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.080037270000000 ]- # 9 (I) - [ 4.113536120000000, -0.070442760000000, 0.000000000000000 ] - [ 0.070442760000000, 4.113536120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.520688630000000 ]- # 10 (I) - [ 4.113536120303232, -0.070442759951884, 0.000000000000000 ] - [ 0.070442760048116, 4.113536119696768, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.520688630000000 ]dielectric_constant: - [ 4.283092700000000, -0.000028310000000, 0.000000000000000 ] - [ 0.000028310000000, 4.283092710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.760907840000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000555900, 0.0000000000000000 ] forces: - [ -0.2233386600000000, 0.0476045700000000, -0.1003973900000000 ] - [ 0.0051458700000000, -0.0000599300000000, 0.0013683700000000 ] - [ 0.0014426500000000, -0.0022138400000000, -0.0000051400000000 ] - [ 0.0002243300000000, 0.0010786200000000, -0.0003662900000000 ] - [ -0.0003664400000000, 0.0001136000000000, -0.0001999100000000 ] - [ 0.0009871500000000, 0.0003229600000000, 0.0007380300000000 ] - [ -0.0000508900000000, -0.0000173100000000, 0.0000149000000000 ] - [ 0.0003988900000000, 0.0003159400000000, 0.0001859900000000 ] - [ -0.0003645600000000, 0.0001397100000000, 0.0000337800000000 ] - [ 0.0009839600000000, 0.0001164000000000, 0.0004995500000000 ] - [ -0.0000512200000000, 0.0001041400000000, -0.0001719600000000 ] - [ 0.0004007300000000, 0.0006190400000000, 0.0004736400000000 ] - [ 0.0022714600000000, -0.0006184100000000, -0.0013023300000000 ] - [ -0.0049439900000000, -0.0005772200000000, 0.0018512500000000 ] - [ -0.0003806800000000, 0.0010863900000000, 0.0008865900000000 ] - [ 0.0005869300000000, -0.0009310200000000, -0.0009147200000000 ] - [ -0.0000843600000000, -0.0001366100000000, 0.0001138200000000 ] - [ -0.0003653700000000, -0.0002273500000000, 0.0002313100000000 ] - [ -0.0000920600000000, -0.0001408500000000, 0.0000997500000000 ] - [ -0.0003359900000000, -0.0002490800000000, 0.0001744200000000 ] - [ 0.0022738800000000, -0.0004793400000000, -0.0019079700000000 ] - [ -0.0049232300000000, -0.0004216000000000, 0.0012149900000000 ] - [ -0.0003768200000000, 0.0007364700000000, -0.0011226400000000 ] - [ 0.0005851000000000, -0.0011460600000000, 0.0002280200000000 ] - [ 0.0002214300000000, -0.0013035900000000, 0.0002392200000000 ] - [ -0.0000579200000000, 0.0009639600000000, -0.0002635800000000 ] - [ -0.0019241000000000, 0.0015807600000000, 0.0008741700000000 ] - [ 0.0007996600000000, 0.0001084500000000, -0.0003007200000000 ] - [ -0.0000365800000000, 0.0003286700000000, 0.0001806800000000 ] - [ -0.0000626700000000, 0.0002492700000000, 0.0001366900000000 ] - [ -0.0000342300000000, 0.0003247400000000, 0.0001950000000000 ] - [ -0.0000784600000000, 0.0002594800000000, 0.0001349100000000 ] - [ 0.0001268700000000, -0.0004864700000000, -0.0012508100000000 ] - [ 0.0034949800000000, 0.0046947600000000, 0.0063275200000000 ] - [ -0.0025222000000000, -0.0007725000000000, -0.0004627500000000 ] - [ 0.0005425800000000, 0.0002138700000000, -0.0001905000000000 ] - [ 0.0052668400000000, -0.0105130900000000, -0.0029762700000000 ] - [ 0.0020464600000000, -0.0001540800000000, -0.0011842600000000 ] - [ -0.0001555000000000, -0.0054556900000000, -0.0016338700000000 ] - [ 0.0011779900000000, 0.0022923600000000, 0.0001145300000000 ] - [ -0.0006339400000000, 0.0001733600000000, 0.0005437600000000 ] - [ -0.0000061200000000, 0.0000902000000000, -0.0001459300000000 ] - [ -0.0004668700000000, -0.0000182500000000, 0.0001519800000000 ] - [ -0.0000108600000000, 0.0001942200000000, 0.0000620700000000 ] - [ -0.0005154200000000, 0.0000888900000000, 0.0000361100000000 ] - [ 0.0001118200000000, -0.0000297500000000, 0.0003525500000000 ] - [ -0.0002420700000000, -0.0002104300000000, -0.0002017900000000 ] - [ -0.0003475700000000, 0.0005628500000000, 0.0004512600000000 ] - [ 0.0058553100000000, -0.0033630000000000, 0.0054158400000000 ] - [ 0.0018475200000000, 0.0032716100000000, -0.0073802500000000 ] - [ 0.0001422300000000, 0.0004888600000000, -0.0003325300000000 ] - [ 0.0001641600000000, -0.0004293200000000, 0.0000234300000000 ] - [ 0.0002967700000000, -0.0000386700000000, 0.0001623500000000 ] - [ 0.0002818000000000, -0.0001396000000000, 0.0001994000000000 ] - [ 0.0003502600000000, -0.0001043800000000, 0.0001549400000000 ] - [ 0.0001948100000000, -0.0000979300000000, 0.0001230700000000 ] - [ 0.0007944700000000, -0.0004643600000000, -0.0015646100000000 ] - [ 0.0027008800000000, 0.0010588500000000, 0.0045909700000000 ] - [ 0.0000523500000000, 0.0012065300000000, -0.0015193900000000 ] - [ 0.0001570800000000, -0.0004747000000000, 0.0000399100000000 ] - [ 0.0132783700000000, 0.0059112200000000, -0.0000150400000000 ] - [ 0.0112158200000000, -0.0011416400000000, -0.0016196900000000 ] - [ 0.0000122800000000, -0.0016185600000000, 0.0001153400000000 ] - [ -0.0010304200000000, 0.0019254400000000, -0.0019944100000000 ] - [ -0.0001864000000000, -0.0002795500000000, 0.0005552600000000 ] - [ 0.0003688700000000, -0.0001467000000000, -0.0004029300000000 ] - [ 0.0001546800000000, -0.0008571500000000, 0.0006038500000000 ] - [ -0.0000447000000000, 0.0001179900000000, -0.0002133200000000 ] - [ -0.0002091600000000, -0.0004196800000000, 0.0001044200000000 ] - [ 0.0002733800000000, -0.0004126900000000, 0.0002931500000000 ] - [ 0.0000923000000000, -0.0002572900000000, -0.0001525900000000 ] - [ 0.0000145700000000, -0.0001050500000000, 0.0002144100000000 ] - [ 0.0015555200000000, 0.0020723200000000, 0.0020946500000000 ] - [ -0.0012185100000000, -0.0005840600000000, 0.0002286900000000 ] - [ 0.0000292300000000, 0.0020969700000000, -0.0015335400000000 ] - [ -0.0028910900000000, -0.0007236900000000, 0.0022665700000000 ] - [ 0.0004193500000000, 0.0002003900000000, -0.0002539600000000 ] - [ -0.0004089200000000, 0.0000058200000000, -0.0001474500000000 ] - [ 0.0004695300000000, 0.0005516800000000, 0.0005211000000000 ] - [ -0.0004054100000000, -0.0007532700000000, -0.0006546800000000 ] - [ 0.0001202500000000, 0.0000057300000000, -0.0001390100000000 ] - [ -0.0001485200000000, -0.0000563100000000, -0.0002163900000000 ] - [ 0.0000797500000000, 0.0000883000000000, -0.0001640600000000 ] - [ -0.0000856100000000, -0.0000326200000000, -0.0002247000000000 ] - [ 0.0016708200000000, 0.0024438400000000, -0.0014778000000000 ] - [ -0.0004887600000000, -0.0004178900000000, 0.0005605200000000 ] - [ 0.0023116100000000, 0.0012870100000000, 0.0016925700000000 ] - [ -0.0033194100000000, -0.0010273500000000, -0.0018746000000000 ] - [ 0.0001149900000000, 0.0000769400000000, -0.0001908400000000 ] - [ -0.0001191600000000, -0.0000464300000000, -0.0001753900000000 ] - [ 0.0000680400000000, 0.0000585900000000, -0.0001506400000000 ] - [ -0.0000554500000000, -0.0000920600000000, -0.0002202700000000 ] - [ 0.0006577900000000, -0.0001629700000000, -0.0001453500000000 ] - [ -0.0014069200000000, -0.0001981000000000, -0.0003368600000000 ] - [ 0.0003820300000000, 0.0007989500000000, -0.0007871700000000 ] - [ -0.0003091100000000, -0.0002343400000000, 0.0004334600000000 ] - [ 0.1925587500000000, -0.0345114800000000, 0.0993325600000000 ] - [ -0.0087865700000000, -0.0023304400000000, 0.0031754300000000 ] - [ -0.0017016200000000, 0.0036242700000000, 0.0015102300000000 ] - [ -0.0007404300000000, -0.0033119800000000, 0.0007042600000000 ] - [ 0.0007078200000000, -0.0001112300000000, -0.0007016200000000 ] - [ -0.0009200600000000, -0.0000357300000000, -0.0000041700000000 ] - [ 0.0004285300000000, 0.0003483100000000, -0.0003793800000000 ] - [ -0.0003287700000000, -0.0002173100000000, -0.0000717400000000 ] - [ 0.0018221300000000, 0.0005533200000000, 0.0004381600000000 ] - [ -0.0025550400000000, 0.0001694900000000, -0.0010271400000000 ] - [ 0.0003612000000000, 0.0007847200000000, 0.0006714300000000 ] - [ 0.0004576800000000, -0.0021030500000000, -0.0008719000000000 ] - [ -0.0060458700000000, 0.0016074600000000, 0.0045538700000000 ] - [ 0.0016803700000000, -0.0092825000000000, -0.0097589200000000 ] - [ 0.0040372200000000, -0.0032919900000000, 0.0046566300000000 ] - [ -0.0015784100000000, 0.0015233900000000, 0.0001951900000000 ] - [ -0.0025494900000000, 0.0053264100000000, -0.0025568400000000 ] - [ 0.0035762500000000, -0.0047733900000000, 0.0025218100000000 ] - [ 0.0001856000000000, -0.0015774100000000, -0.0011764600000000 ] - [ -0.0007196400000000, 0.0004643900000000, 0.0005377900000000 ] - [ -0.0001804100000000, -0.0002355900000000, -0.0001648900000000 ] - [ 0.0002243400000000, 0.0001128200000000, -0.0005306800000000 ] - [ -0.0003023700000000, -0.0000879700000000, -0.0002110200000000 ] - [ 0.0002486900000000, 0.0001666400000000, -0.0002650700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000555900, 0.0000000000000000 ] forces: - [ 0.2142374500000000, -0.0452414200000000, 0.0939032700000000 ] - [ -0.0048731300000000, 0.0003598000000000, -0.0015547600000000 ] - [ -0.0011623500000000, 0.0025003200000000, -0.0001820000000000 ] - [ 0.0000369700000000, -0.0007760700000000, 0.0001731600000000 ] - [ 0.0006303800000000, 0.0001904900000000, 0.0000006300000000 ] - [ -0.0007177100000000, -0.0000199200000000, -0.0009312700000000 ] - [ 0.0003184500000000, 0.0003198500000000, -0.0002081200000000 ] - [ -0.0001375700000000, -0.0000167000000000, -0.0003869200000000 ] - [ 0.0006321600000000, 0.0001633700000000, -0.0002285000000000 ] - [ -0.0007209100000000, 0.0001872900000000, -0.0006996100000000 ] - [ 0.0003181900000000, 0.0001984100000000, -0.0000225900000000 ] - [ -0.0001354400000000, -0.0003185400000000, -0.0006712900000000 ] - [ -0.0025346800000000, 0.0003136800000000, 0.0011076400000000 ] - [ 0.0046790100000000, 0.0002988100000000, -0.0020821300000000 ] - [ 0.0000984200000000, -0.0013831400000000, -0.0010623200000000 ] - [ -0.0008498300000000, 0.0006240800000000, 0.0007193200000000 ] - [ -0.0001814500000000, -0.0001660600000000, -0.0003103000000000 ] - [ 0.0000997800000000, -0.0000756100000000, -0.0004284200000000 ] - [ -0.0001745400000000, -0.0001624900000000, -0.0002963100000000 ] - [ 0.0000705400000000, -0.0000541800000000, -0.0003713600000000 ] - [ -0.0025324000000000, 0.0001729700000000, 0.0017065100000000 ] - [ 0.0047002000000000, 0.0001419400000000, -0.0014163600000000 ] - [ 0.0001024600000000, -0.0010359400000000, 0.0009281200000000 ] - [ -0.0008525300000000, 0.0008460100000000, -0.0004238000000000 ] - [ -0.0003492600000000, 0.0016836600000000, -0.0004299600000000 ] - [ -0.0000690300000000, -0.0005722600000000, 0.0000756200000000 ] - [ 0.0017608400000000, -0.0012493900000000, -0.0011287200000000 ] - [ -0.0009292600000000, 0.0002769400000000, 0.0001113900000000 ] - [ -0.0000943300000000, 0.0000532600000000, -0.0003766200000000 ] - [ -0.0000664500000000, 0.0001331600000000, -0.0003322300000000 ] - [ -0.0000952800000000, 0.0000581500000000, -0.0003906900000000 ] - [ -0.0000507400000000, 0.0001243000000000, -0.0003299600000000 ] - [ -0.0002560700000000, 0.0008647000000000, 0.0010511600000000 ] - [ -0.0036637100000000, -0.0043461500000000, -0.0065676100000000 ] - [ 0.0023762000000000, 0.0011219400000000, 0.0003024800000000 ] - [ -0.0006697600000000, 0.0001724500000000, -0.0000015500000000 ] - [ -0.0055669700000000, 0.0104000400000000, 0.0027780500000000 ] - [ -0.0024423700000000, 0.0002256100000000, 0.0009874200000000 ] - [ -0.0002183400000000, 0.0054810300000000, 0.0014379800000000 ] - [ -0.0015671500000000, -0.0022000500000000, -0.0003006000000000 ] - [ 0.0002351300000000, -0.0000978700000000, -0.0007372700000000 ] - [ -0.0003886600000000, -0.0000184300000000, -0.0000513200000000 ] - [ 0.0000716800000000, 0.0000891600000000, -0.0003493300000000 ] - [ -0.0003880300000000, -0.0001191500000000, -0.0002551500000000 ] - [ 0.0001169900000000, -0.0000131400000000, -0.0002284200000000 ] - [ -0.0005089000000000, 0.0001031300000000, -0.0005499700000000 ] - [ -0.0001532900000000, 0.0002825100000000, 0.0000079400000000 ] - [ -0.0000490200000000, -0.0004897800000000, -0.0006475200000000 ] - [ -0.0054287800000000, 0.0032955500000000, -0.0055820500000000 ] - [ -0.0014201700000000, -0.0033379900000000, 0.0071937500000000 ] - [ 0.0002580900000000, -0.0005743200000000, 0.0001462800000000 ] - [ 0.0002345600000000, 0.0003535400000000, -0.0002137800000000 ] - [ 0.0000989500000000, -0.0000350700000000, -0.0003586400000000 ] - [ 0.0001154600000000, 0.0000660700000000, -0.0003953100000000 ] - [ 0.0000466800000000, 0.0000296600000000, -0.0003496500000000 ] - [ 0.0002013700000000, 0.0000245000000000, -0.0003192700000000 ] - [ -0.0003993200000000, 0.0003891400000000, 0.0013624300000000 ] - [ -0.0023389300000000, -0.0011481600000000, -0.0048461800000000 ] - [ 0.0003418500000000, -0.0012846100000000, 0.0013229400000000 ] - [ 0.0002398200000000, 0.0004024300000000, -0.0002327100000000 ] - [ -0.0127988300000000, -0.0062036700000000, -0.0000796200000000 ] - [ -0.0111702300000000, 0.0008099600000000, 0.0014121000000000 ] - [ 0.0001172600000000, 0.0012275200000000, -0.0003020900000000 ] - [ 0.0011632000000000, -0.0023115500000000, 0.0018136900000000 ] - [ 0.0003155400000000, -0.0001026400000000, -0.0007497000000000 ] - [ -0.0002377200000000, -0.0002384000000000, 0.0002089100000000 ] - [ -0.0000241200000000, 0.0004710700000000, -0.0007967400000000 ] - [ 0.0001737600000000, -0.0004994000000000, 0.0000182000000000 ] - [ 0.0003382800000000, 0.0000369300000000, -0.0002981000000000 ] - [ -0.0001436400000000, 0.0000318200000000, -0.0004901200000000 ] - [ 0.0000359900000000, -0.0001285400000000, -0.0000405200000000 ] - [ 0.0001169700000000, -0.0002769400000000, -0.0004068400000000 ] - [ -0.0015466800000000, -0.0020697300000000, -0.0020997500000000 ] - [ 0.0012201800000000, 0.0005847400000000, -0.0002438700000000 ] - [ -0.0001028000000000, -0.0020026100000000, 0.0013920800000000 ] - [ 0.0028718700000000, 0.0007174100000000, -0.0022557900000000 ] - [ -0.0004154100000000, -0.0002047700000000, 0.0002429300000000 ] - [ 0.0004063100000000, -0.0000055200000000, 0.0001363600000000 ] - [ -0.0004756800000000, -0.0005508300000000, -0.0005266600000000 ] - [ 0.0004045500000000, 0.0007502800000000, 0.0006431900000000 ] - [ -0.0001215700000000, -0.0000082500000000, 0.0001292500000000 ] - [ 0.0001473500000000, 0.0000549900000000, 0.0002078600000000 ] - [ -0.0000821400000000, -0.0000904200000000, 0.0001546400000000 ] - [ 0.0000850300000000, 0.0000301000000000, 0.0002157100000000 ] - [ -0.0016588700000000, -0.0024394500000000, 0.0014532600000000 ] - [ 0.0004898100000000, 0.0004213600000000, -0.0005777100000000 ] - [ -0.0024860600000000, -0.0010768800000000, -0.0015355300000000 ] - [ 0.0033079900000000, 0.0010290500000000, 0.0018426000000000 ] - [ -0.0001130500000000, -0.0000753800000000, 0.0001797400000000 ] - [ 0.0001199900000000, 0.0000485000000000, 0.0001643800000000 ] - [ -0.0000675000000000, -0.0000568400000000, 0.0001408000000000 ] - [ 0.0000571100000000, 0.0000933000000000, 0.0002094700000000 ] - [ -0.0006531900000000, 0.0001641600000000, 0.0001340600000000 ] - [ 0.0014104400000000, 0.0002027000000000, 0.0003284600000000 ] - [ -0.0003856200000000, -0.0008009400000000, 0.0007770900000000 ] - [ 0.0003113400000000, 0.0002337100000000, -0.0004445400000000 ] - [ -0.1832757100000000, 0.0322735900000000, -0.0925824400000000 ] - [ 0.0087758300000000, 0.0023123200000000, -0.0025863100000000 ] - [ 0.0016872600000000, -0.0035901000000000, -0.0009160600000000 ] - [ 0.0007497800000000, 0.0032970100000000, -0.0001289300000000 ] - [ -0.0007036200000000, 0.0001080500000000, 0.0012986200000000 ] - [ 0.0009190200000000, 0.0000386200000000, 0.0006009200000000 ] - [ -0.0004294600000000, -0.0003453300000000, 0.0009743700000000 ] - [ 0.0003351600000000, 0.0002139100000000, 0.0006689800000000 ] - [ -0.0018130200000000, -0.0005609100000000, 0.0001481200000000 ] - [ 0.0025661200000000, -0.0001758500000000, 0.0016311100000000 ] - [ -0.0003626200000000, -0.0007785200000000, -0.0000773100000000 ] - [ -0.0004605200000000, 0.0021074700000000, 0.0014707600000000 ] - [ 0.0060145600000000, -0.0016002000000000, -0.0039348300000000 ] - [ -0.0017412500000000, 0.0093375400000000, 0.0104293900000000 ] - [ -0.0039828200000000, 0.0033145500000000, -0.0040512000000000 ] - [ 0.0015733800000000, -0.0015251500000000, 0.0003933500000000 ] - [ 0.0025444700000000, -0.0053350200000000, 0.0031538700000000 ] - [ -0.0036065300000000, 0.0047533300000000, -0.0018933000000000 ] - [ -0.0001527300000000, 0.0015962400000000, 0.0017651600000000 ] - [ 0.0007138800000000, -0.0004625800000000, 0.0000537600000000 ] - [ 0.0001815300000000, 0.0002371300000000, 0.0007619500000000 ] - [ -0.0002278500000000, -0.0001131100000000, 0.0011281200000000 ] - [ 0.0003014300000000, 0.0000900400000000, 0.0008069400000000 ] - [ -0.0002514200000000, -0.0001693700000000, 0.0008622400000000 ]- atom: 1 displacement: [ -0.0049999999637389, 0.0086602540587797, 0.0000000000000000 ] forces: - [ 0.1478903300000000, -0.0722051300000000, 0.0647420200000000 ] - [ -0.0025603900000000, -0.0003760300000000, -0.0009833700000000 ] - [ -0.0025698300000000, 0.0029913400000000, -0.0007122400000000 ] - [ 0.0008910900000000, 0.0002294300000000, 0.0002037700000000 ] - [ 0.0003716400000000, -0.0000143300000000, 0.0000519700000000 ] - [ -0.0003239500000000, 0.0000096600000000, -0.0005271000000000 ] - [ 0.0001853900000000, 0.0003334300000000, -0.0001081000000000 ] - [ 0.0004052000000000, 0.0003811800000000, 0.0001850500000000 ] - [ 0.0003497900000000, -0.0000279400000000, -0.0001008800000000 ] - [ -0.0001446200000000, 0.0001134600000000, -0.0002346200000000 ] - [ 0.0000795600000000, 0.0002723400000000, -0.0001440100000000 ] - [ 0.0001433100000000, 0.0002299400000000, -0.0001055500000000 ] - [ -0.0016213900000000, 0.0002704700000000, 0.0006310700000000 ] - [ 0.0020352100000000, 0.0000635400000000, -0.0025218600000000 ] - [ 0.0007564900000000, -0.0008219100000000, -0.0009570000000000 ] - [ -0.0013603400000000, 0.0004820500000000, 0.0010747700000000 ] - [ -0.0001444700000000, -0.0001442100000000, -0.0001394200000000 ] - [ -0.0000824700000000, -0.0001330300000000, -0.0001426300000000 ] - [ -0.0001440400000000, -0.0001787400000000, -0.0001006900000000 ] - [ -0.0001158300000000, -0.0001358800000000, -0.0001353800000000 ] - [ -0.0017312500000000, 0.0001960700000000, 0.0013871500000000 ] - [ 0.0018925900000000, -0.0000262800000000, 0.0006535300000000 ] - [ 0.0010585700000000, -0.0006451000000000, -0.0001988000000000 ] - [ -0.0011698700000000, 0.0005936600000000, -0.0005876300000000 ] - [ -0.0006405000000000, 0.0016950200000000, -0.0003498100000000 ] - [ 0.0001470300000000, -0.0000092200000000, -0.0001344500000000 ] - [ 0.0034926200000000, 0.0006898600000000, 0.0025723800000000 ] - [ -0.0006065400000000, 0.0000383600000000, -0.0000657000000000 ] - [ -0.0000678600000000, 0.0002141600000000, -0.0001442500000000 ] - [ -0.0000556200000000, 0.0002420200000000, -0.0000711700000000 ] - [ -0.0000550600000000, 0.0001315900000000, -0.0001510100000000 ] - [ -0.0000808400000000, 0.0001378200000000, -0.0001438000000000 ] - [ -0.0002600600000000, 0.0008024200000000, 0.0006262600000000 ] - [ 0.0000254900000000, 0.0000732000000000, 0.0003548900000000 ] - [ 0.0028307700000000, 0.0027670800000000, -0.0034587800000000 ] - [ -0.0004760600000000, 0.0000166500000000, -0.0003049200000000 ] - [ -0.0137043700000000, 0.0070804900000000, -0.0041042600000000 ] - [ 0.0000856400000000, -0.0010695400000000, -0.0008765500000000 ] - [ -0.0026264400000000, 0.0116325500000000, 0.0027555100000000 ] - [ -0.0008464100000000, -0.0003984200000000, -0.0000571200000000 ] - [ 0.0000144500000000, -0.0001557000000000, -0.0005299200000000 ] - [ -0.0001920000000000, -0.0000193400000000, -0.0001330900000000 ] - [ -0.0002239500000000, 0.0002635700000000, 0.0000968400000000 ] - [ -0.0003202700000000, 0.0000002100000000, -0.0000264700000000 ] - [ -0.0000987400000000, -0.0001946000000000, -0.0001513600000000 ] - [ -0.0002921300000000, -0.0001441600000000, -0.0000961500000000 ] - [ -0.0002967700000000, 0.0003302100000000, -0.0001809300000000 ] - [ -0.0002083800000000, 0.0001358100000000, -0.0001029700000000 ] - [ -0.0034787700000000, 0.0019949200000000, -0.0036792800000000 ] - [ -0.0002258900000000, -0.0031166700000000, 0.0033201300000000 ] - [ 0.0002038900000000, 0.0001833400000000, -0.0000257400000000 ] - [ 0.0000015500000000, 0.0005502500000000, -0.0003482800000000 ] - [ 0.0001877800000000, -0.0000410500000000, -0.0001601500000000 ] - [ 0.0001587900000000, -0.0000245000000000, -0.0001488700000000 ] - [ 0.0001725800000000, -0.0000186400000000, -0.0001193100000000 ] - [ 0.0002287200000000, -0.0000359000000000, -0.0000858300000000 ] - [ -0.0000208100000000, -0.0001502600000000, 0.0007516200000000 ] - [ -0.0015218500000000, -0.0031652000000000, -0.0022350600000000 ] - [ 0.0004934600000000, 0.0004598200000000, -0.0000082400000000 ] - [ -0.0001289800000000, 0.0007749800000000, -0.0005062000000000 ] - [ 0.0007201300000000, -0.0079008400000000, 0.0055499300000000 ] - [ -0.0087457400000000, -0.0005691100000000, 0.0012144100000000 ] - [ 0.0007705500000000, 0.0024558400000000, -0.0007925200000000 ] - [ 0.0008783800000000, 0.0004448200000000, -0.0002977600000000 ] - [ 0.0002165700000000, -0.0004113800000000, -0.0002003100000000 ] - [ -0.0001397300000000, -0.0003476100000000, 0.0001752100000000 ] - [ -0.0000149100000000, 0.0002959200000000, -0.0004375600000000 ] - [ 0.0002681200000000, -0.0001954300000000, -0.0001208400000000 ] - [ 0.0001259000000000, -0.0003430300000000, -0.0000544300000000 ] - [ -0.0001184000000000, -0.0002952000000000, -0.0001434700000000 ] - [ 0.0001572200000000, 0.0000200800000000, -0.0001352300000000 ] - [ 0.0001097900000000, -0.0000532200000000, -0.0000512700000000 ] - [ -0.0004480200000000, -0.0021800600000000, -0.0013548000000000 ] - [ -0.0000931800000000, -0.0001754600000000, 0.0003370600000000 ] - [ 0.0008903600000000, 0.0010577400000000, 0.0010633900000000 ] - [ 0.0013224700000000, 0.0003579600000000, -0.0008123900000000 ] - [ -0.0000919700000000, -0.0003176000000000, 0.0002698700000000 ] - [ 0.0001283500000000, -0.0002489100000000, 0.0000294900000000 ] - [ 0.0000545500000000, -0.0000539300000000, -0.0006782600000000 ] - [ 0.0001421900000000, 0.0006188100000000, 0.0002645700000000 ] - [ 0.0000098200000000, -0.0000228300000000, 0.0000017400000000 ] - [ 0.0000046200000000, -0.0000056100000000, 0.0000057900000000 ] - [ -0.0000069100000000, 0.0000181900000000, 0.0000443400000000 ] - [ 0.0000072800000000, -0.0000001200000000, 0.0000132500000000 ] - [ -0.0007833500000000, -0.0024763500000000, 0.0013467800000000 ] - [ -0.0000653800000000, -0.0000878100000000, -0.0002836200000000 ] - [ -0.0005254300000000, 0.0026020600000000, -0.0006368500000000 ] - [ 0.0013889400000000, 0.0005439400000000, 0.0006346600000000 ] - [ -0.0000445200000000, -0.0000714200000000, 0.0000345000000000 ] - [ 0.0000710600000000, -0.0000412100000000, 0.0000034600000000 ] - [ -0.0000075800000000, 0.0000255200000000, -0.0000147300000000 ] - [ -0.0000028400000000, 0.0000848800000000, 0.0000378800000000 ] - [ -0.0000403500000000, -0.0002261400000000, -0.0002278800000000 ] - [ 0.0000414600000000, -0.0002604200000000, -0.0001680900000000 ] - [ 0.0001865400000000, 0.0000015500000000, 0.0006298200000000 ] - [ 0.0000682900000000, 0.0002800500000000, -0.0000737200000000 ] - [ -0.1263493700000000, 0.0521333000000000, -0.0651708100000000 ] - [ 0.0051556000000000, 0.0038713400000000, -0.0014801800000000 ] - [ 0.0028028700000000, -0.0060398100000000, -0.0020083400000000 ] - [ -0.0008993600000000, -0.0001686800000000, 0.0009259500000000 ] - [ -0.0003092800000000, 0.0003709600000000, 0.0006280600000000 ] - [ 0.0005022600000000, 0.0001564200000000, 0.0003267200000000 ] - [ -0.0001370700000000, -0.0004459500000000, 0.0003638300000000 ] - [ -0.0002055800000000, -0.0000144700000000, 0.0001586700000000 ] - [ -0.0008085600000000, 0.0011715100000000, 0.0000199300000000 ] - [ 0.0010160100000000, 0.0005958200000000, 0.0006473700000000 ] - [ 0.0001435700000000, -0.0010433200000000, 0.0004324600000000 ] - [ 0.0000537000000000, -0.0004716600000000, 0.0003184900000000 ] - [ 0.0044268600000000, -0.0009543600000000, -0.0031068500000000 ] - [ -0.0014264800000000, 0.0104604900000000, 0.0039124900000000 ] - [ -0.0062105600000000, -0.0023747300000000, -0.0001394700000000 ] - [ 0.0019400600000000, -0.0012583700000000, 0.0009292500000000 ] - [ 0.0016331600000000, -0.0035453500000000, 0.0022659000000000 ] - [ -0.0030787700000000, 0.0026580300000000, 0.0004400900000000 ] - [ -0.0014538400000000, -0.0003436800000000, 0.0006517600000000 ] - [ 0.0010823800000000, -0.0004311900000000, -0.0000860900000000 ] - [ 0.0000220300000000, -0.0000032100000000, 0.0003552700000000 ] - [ -0.0000530700000000, -0.0000155300000000, 0.0003519300000000 ] - [ -0.0000135000000000, 0.0000146400000000, 0.0004000400000000 ] - [ 0.0000275000000000, 0.0000250600000000, 0.0003831100000000 ]- atom: 1 displacement: [ 0.0049999999637389, -0.0086602540587797, 0.0000000000000000 ] forces: - [ -0.1512450400000000, 0.0720126200000000, -0.0674830500000000 ] - [ 0.0028136400000000, 0.0006811500000000, 0.0007915000000000 ] - [ 0.0028158300000000, -0.0026844900000000, 0.0005176100000000 ] - [ -0.0006205300000000, 0.0000748100000000, -0.0003952200000000 ] - [ -0.0001058000000000, 0.0003170300000000, -0.0002486600000000 ] - [ 0.0005906900000000, 0.0002932100000000, 0.0003305700000000 ] - [ 0.0000829400000000, -0.0000291100000000, -0.0000842900000000 ] - [ -0.0001379200000000, -0.0000769600000000, -0.0003798800000000 ] - [ -0.0000815000000000, 0.0003303900000000, -0.0000936300000000 ] - [ 0.0004114500000000, 0.0001900500000000, 0.0000386600000000 ] - [ 0.0001876500000000, 0.0000312400000000, -0.0000505500000000 ] - [ 0.0001235400000000, 0.0000742700000000, -0.0000879400000000 ] - [ 0.0013460200000000, -0.0005683500000000, -0.0008190600000000 ] - [ -0.0022888100000000, -0.0003485100000000, 0.0023218200000000 ] - [ -0.0010187300000000, 0.0005119400000000, 0.0007594500000000 ] - [ 0.0010827000000000, -0.0007860000000000, -0.0012574900000000 ] - [ -0.0001212400000000, -0.0001591000000000, -0.0000564600000000 ] - [ -0.0001839200000000, -0.0001704300000000, -0.0000531400000000 ] - [ -0.0001225300000000, -0.0001258600000000, -0.0000940200000000 ] - [ -0.0001508800000000, -0.0001683600000000, -0.0000599400000000 ] - [ 0.0014785800000000, -0.0005027500000000, -0.0015964000000000 ] - [ -0.0021607700000000, -0.0002820100000000, -0.0008456900000000 ] - [ -0.0013203400000000, 0.0003399800000000, 0.0000031000000000 ] - [ 0.0008956800000000, -0.0008930300000000, 0.0003898400000000 ] - [ 0.0005153200000000, -0.0012958600000000, 0.0001736400000000 ] - [ -0.0002731100000000, 0.0003980100000000, -0.0000567100000000 ] - [ -0.0036280400000000, -0.0003152500000000, -0.0027626200000000 ] - [ 0.0004706400000000, 0.0003427700000000, -0.0001269900000000 ] - [ -0.0000627400000000, 0.0001696200000000, -0.0000504000000000 ] - [ -0.0000738100000000, 0.0001422200000000, -0.0001223900000000 ] - [ -0.0000739800000000, 0.0002524800000000, -0.0000429600000000 ] - [ -0.0000487100000000, 0.0002462900000000, -0.0000500600000000 ] - [ 0.0001276300000000, -0.0004175100000000, -0.0008235200000000 ] - [ -0.0001461300000000, 0.0003168000000000, -0.0005314300000000 ] - [ -0.0029454700000000, -0.0023942800000000, 0.0032509800000000 ] - [ 0.0003436000000000, 0.0003662400000000, 0.0001108700000000 ] - [ 0.0137326700000000, -0.0071895700000000, 0.0040180600000000 ] - [ -0.0004760400000000, 0.0011390600000000, 0.0006815200000000 ] - [ 0.0022036300000000, -0.0114285800000000, -0.0029267100000000 ] - [ 0.0004431500000000, 0.0004683300000000, -0.0001325200000000 ] - [ -0.0004114600000000, 0.0002309700000000, 0.0003346400000000 ] - [ -0.0002051200000000, 0.0000924500000000, -0.0000626300000000 ] - [ -0.0001736000000000, -0.0001885800000000, -0.0002890900000000 ] - [ -0.0000798100000000, 0.0000742300000000, -0.0001655500000000 ] - [ -0.0003000400000000, 0.0002695600000000, -0.0000410700000000 ] - [ -0.0001047400000000, 0.0002167800000000, -0.0000982900000000 ] - [ -0.0001002400000000, -0.0002566100000000, -0.0000137700000000 ] - [ -0.0001898300000000, -0.0000601600000000, -0.0000899500000000 ] - [ 0.0038522100000000, -0.0020398500000000, 0.0034634100000000 ] - [ 0.0006519500000000, 0.0030454800000000, -0.0035444600000000 ] - [ 0.0001996000000000, -0.0002621800000000, -0.0001609000000000 ] - [ 0.0003945800000000, -0.0006240300000000, 0.0001559900000000 ] - [ 0.0002097300000000, -0.0000329200000000, -0.0000350000000000 ] - [ 0.0002390700000000, -0.0000491600000000, -0.0000459800000000 ] - [ 0.0002255200000000, -0.0000556500000000, -0.0000744200000000 ] - [ 0.0001693400000000, -0.0000387000000000, -0.0001083200000000 ] - [ 0.0004108800000000, 0.0000857000000000, -0.0009477500000000 ] - [ 0.0019143500000000, 0.0030729200000000, 0.0020164400000000 ] - [ -0.0000914800000000, -0.0005372500000000, -0.0001838500000000 ] - [ 0.0005237400000000, -0.0008453000000000, 0.0003112700000000 ] - [ -0.0006400600000000, 0.0075410300000000, -0.0058009600000000 ] - [ 0.0088101600000000, 0.0001951200000000, -0.0014020500000000 ] - [ -0.0006249600000000, -0.0028166100000000, 0.0005984100000000 ] - [ -0.0007539100000000, -0.0008261300000000, 0.0001046200000000 ] - [ -0.0000850000000000, 0.0000248000000000, 0.0000066100000000 ] - [ 0.0002697800000000, -0.0000404000000000, -0.0003671100000000 ] - [ 0.0001451300000000, -0.0006775800000000, 0.0002424800000000 ] - [ -0.0001380100000000, -0.0001869900000000, -0.0000730700000000 ] - [ 0.0000037500000000, -0.0000425100000000, -0.0001375600000000 ] - [ 0.0002482800000000, -0.0000891400000000, -0.0000514100000000 ] - [ -0.0000272400000000, -0.0004058500000000, -0.0000577500000000 ] - [ 0.0000199300000000, -0.0003311200000000, -0.0001401300000000 ] - [ 0.0004565500000000, 0.0021741300000000, 0.0013470500000000 ] - [ 0.0000854000000000, 0.0001731200000000, -0.0003472900000000 ] - [ -0.0010761300000000, -0.0008866000000000, -0.0013351600000000 ] - [ -0.0013168700000000, -0.0003576800000000, 0.0007917800000000 ] - [ 0.0000924700000000, 0.0003127500000000, -0.0002807300000000 ] - [ -0.0001302100000000, 0.0002452800000000, -0.0000404000000000 ] - [ -0.0000574200000000, 0.0000561800000000, 0.0006645900000000 ] - [ -0.0001421200000000, -0.0006158800000000, -0.0002735100000000 ] - [ -0.0000104900000000, 0.0000202300000000, -0.0000116200000000 ] - [ -0.0000061900000000, 0.0000038400000000, -0.0000155700000000 ] - [ 0.0000053700000000, -0.0000199700000000, -0.0000550800000000 ] - [ -0.0000080500000000, -0.0000024000000000, -0.0000241600000000 ] - [ 0.0007927200000000, 0.0024758800000000, -0.0013677900000000 ] - [ 0.0000622500000000, 0.0000872200000000, 0.0002669100000000 ] - [ 0.0002168900000000, -0.0022857500000000, 0.0009692900000000 ] - [ -0.0013755800000000, -0.0005357700000000, -0.0006393500000000 ] - [ 0.0000461300000000, 0.0000723900000000, -0.0000462400000000 ] - [ -0.0000694000000000, 0.0000424800000000, -0.0000162300000000 ] - [ 0.0000087600000000, -0.0000233700000000, 0.0000025700000000 ] - [ 0.0000044100000000, -0.0000829100000000, -0.0000486600000000 ] - [ 0.0000438600000000, 0.0002268300000000, 0.0002167200000000 ] - [ -0.0000441800000000, 0.0002636300000000, 0.0001578500000000 ] - [ -0.0001860800000000, -0.0000005600000000, -0.0006373400000000 ] - [ -0.0000662100000000, -0.0002793700000000, 0.0000626800000000 ] - [ 0.1302245400000000, -0.0520960400000000, 0.0682626700000000 ] - [ -0.0051469100000000, -0.0038565500000000, 0.0020606000000000 ] - [ -0.0028027400000000, 0.0060383900000000, 0.0025766900000000 ] - [ 0.0009023600000000, 0.0001673000000000, -0.0003400200000000 ] - [ 0.0003109700000000, -0.0003708100000000, -0.0000324900000000 ] - [ -0.0004991200000000, -0.0001534500000000, 0.0002672200000000 ] - [ 0.0001355100000000, 0.0004431700000000, 0.0002271800000000 ] - [ 0.0002082400000000, 0.0000119100000000, 0.0004332500000000 ] - [ 0.0008137300000000, -0.0011701300000000, 0.0005642000000000 ] - [ -0.0010133000000000, -0.0005972000000000, -0.0000509000000000 ] - [ -0.0001440500000000, 0.0010447200000000, 0.0001622100000000 ] - [ -0.0000481200000000, 0.0004666200000000, 0.0002697000000000 ] - [ -0.0044449100000000, 0.0009356500000000, 0.0037391200000000 ] - [ 0.0013476200000000, -0.0104584700000000, -0.0033905700000000 ] - [ 0.0061833500000000, 0.0023788900000000, 0.0007377300000000 ] - [ -0.0019262500000000, 0.0012584700000000, -0.0003360700000000 ] - [ -0.0016314700000000, 0.0034943000000000, -0.0016643500000000 ] - [ 0.0030727300000000, -0.0026748600000000, 0.0001737900000000 ] - [ 0.0014531900000000, 0.0003578800000000, -0.0000546500000000 ] - [ -0.0010746500000000, 0.0004331900000000, 0.0006730700000000 ] - [ -0.0000222600000000, 0.0000031700000000, 0.0002389400000000 ] - [ 0.0000510900000000, 0.0000149900000000, 0.0002410700000000 ] - [ 0.0000117100000000, -0.0000137700000000, 0.0001925100000000 ] - [ -0.0000289800000000, -0.0000258500000000, 0.0002100700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0981990000000000, 0.0205081600000000, -0.0983451100000000 ] - [ 0.0015848200000000, -0.0000278400000000, -0.0005282400000000 ] - [ 0.0002243100000000, -0.0005030400000000, -0.0007690700000000 ] - [ -0.0001359700000000, 0.0003402200000000, -0.0012947700000000 ] - [ 0.0002638400000000, 0.0002232600000000, 0.0007967200000000 ] - [ 0.0007332800000000, 0.0003396000000000, 0.0008513100000000 ] - [ 0.0000586400000000, 0.0000545600000000, 0.0002418400000000 ] - [ 0.0007070300000000, 0.0004726700000000, 0.0007962700000000 ] - [ 0.0000346000000000, 0.0002672600000000, 0.0007964100000000 ] - [ 0.0009656300000000, 0.0001387500000000, 0.0008504700000000 ] - [ 0.0002455800000000, 0.0002024300000000, 0.0002438200000000 ] - [ 0.0004186600000000, 0.0006413200000000, 0.0007941200000000 ] - [ 0.0016716500000000, -0.0008312300000000, -0.0011313900000000 ] - [ -0.0014382700000000, -0.0017762200000000, 0.0015957300000000 ] - [ 0.0008939500000000, 0.0005538300000000, -0.0007691100000000 ] - [ -0.0004578200000000, 0.0002239400000000, -0.0001988200000000 ] - [ -0.0003452300000000, -0.0002258800000000, 0.0006117100000000 ] - [ -0.0004629700000000, -0.0002904400000000, 0.0007369500000000 ] - [ -0.0003313400000000, -0.0002623200000000, 0.0006376300000000 ] - [ -0.0004060800000000, -0.0002657700000000, 0.0005702300000000 ] - [ 0.0010643200000000, -0.0002928300000000, -0.0011235300000000 ] - [ -0.0020931100000000, 0.0014910600000000, 0.0015880900000000 ] - [ -0.0011063900000000, 0.0002756200000000, -0.0007602700000000 ] - [ 0.0006821000000000, -0.0010245500000000, -0.0001948200000000 ] - [ -0.0001536500000000, -0.0014001100000000, -0.0009926600000000 ] - [ -0.0009133600000000, -0.0010069900000000, -0.0010551300000000 ] - [ 0.0020797600000000, 0.0044317100000000, 0.0040569500000000 ] - [ 0.0003424600000000, 0.0001138600000000, -0.0004723000000000 ] - [ -0.0000428500000000, 0.0004698900000000, 0.0006074000000000 ] - [ -0.0000019800000000, 0.0004566700000000, 0.0006750200000000 ] - [ -0.0000133300000000, 0.0005057200000000, 0.0007102100000000 ] - [ -0.0000756900000000, 0.0004541800000000, 0.0005855200000000 ] - [ -0.0001310700000000, -0.0000436800000000, -0.0009467700000000 ] - [ 0.0034802400000000, 0.0044531300000000, 0.0054059500000000 ] - [ -0.0034844100000000, -0.0062014800000000, 0.0039352800000000 ] - [ 0.0001868000000000, 0.0001840300000000, -0.0004413700000000 ] - [ -0.0059764900000000, -0.0032364500000000, -0.0136677800000000 ] - [ 0.0019003300000000, -0.0009427800000000, -0.0025291500000000 ] - [ 0.0000154400000000, -0.0016188400000000, -0.0023959700000000 ] - [ 0.0002842700000000, 0.0005529600000000, -0.0007366300000000 ] - [ -0.0004409400000000, 0.0001293700000000, 0.0008533600000000 ] - [ -0.0005537500000000, 0.0001901500000000, 0.0007037400000000 ] - [ -0.0005443400000000, 0.0002902000000000, 0.0005980000000000 ] - [ -0.0001036900000000, 0.0000263000000000, 0.0002393500000000 ] - [ -0.0007468200000000, 0.0004728600000000, 0.0008363600000000 ] - [ -0.0000605700000000, -0.0000152800000000, 0.0006609900000000 ] - [ -0.0001646200000000, -0.0002945000000000, 0.0003566000000000 ] - [ -0.0005582100000000, 0.0006352600000000, 0.0007765900000000 ] - [ 0.0071010400000000, -0.0034987000000000, 0.0054475500000000 ] - [ -0.0035641200000000, -0.0017584800000000, 0.0039863200000000 ] - [ -0.0002288200000000, 0.0010470500000000, -0.0009542200000000 ] - [ -0.0001023500000000, -0.0001036100000000, -0.0004448200000000 ] - [ 0.0004587300000000, -0.0001579800000000, 0.0006748000000000 ] - [ 0.0004373400000000, -0.0002366900000000, 0.0007098100000000 ] - [ 0.0004298900000000, -0.0002250500000000, 0.0006078200000000 ] - [ 0.0003845500000000, -0.0001983600000000, 0.0005849600000000 ] - [ -0.0000087700000000, 0.0000376000000000, -0.0010485500000000 ] - [ 0.0038372700000000, 0.0009286400000000, 0.0040045900000000 ] - [ 0.0002712600000000, -0.0003805300000000, -0.0009819200000000 ] - [ 0.0000254600000000, 0.0000985500000000, -0.0004690200000000 ] - [ -0.0040587500000000, 0.0055197200000000, -0.0136738600000000 ] - [ 0.0029035400000000, -0.0000600000000000, -0.0023834100000000 ] - [ 0.0001000900000000, -0.0004566400000000, -0.0007352700000000 ] - [ -0.0007093600000000, 0.0015068900000000, -0.0025279800000000 ] - [ 0.0000105100000000, -0.0003131800000000, 0.0008365800000000 ] - [ -0.0000187900000000, -0.0000226800000000, 0.0003560600000000 ] - [ 0.0000579400000000, -0.0008220800000000, 0.0007776100000000 ] - [ 0.0000660100000000, -0.0007133600000000, 0.0006610000000000 ] - [ -0.0003657100000000, -0.0006807300000000, 0.0008531300000000 ] - [ 0.0002567600000000, -0.0005924400000000, 0.0005984000000000 ] - [ 0.0001337000000000, -0.0004161400000000, 0.0002424600000000 ] - [ 0.0000301100000000, -0.0001184200000000, 0.0007041400000000 ] - [ 0.0011533200000000, 0.0005405800000000, 0.0015083800000000 ] - [ -0.0010425600000000, -0.0002369500000000, 0.0008796800000000 ] - [ -0.0012729000000000, 0.0008388300000000, 0.0020206300000000 ] - [ -0.0010121900000000, -0.0003070600000000, 0.0010357400000000 ] - [ -0.0000868100000000, 0.0005378700000000, -0.0004438500000000 ] - [ -0.0000434800000000, 0.0000398600000000, -0.0003684900000000 ] - [ 0.0004852700000000, -0.0003477900000000, -0.0006872000000000 ] - [ -0.0003621100000000, -0.0006861400000000, -0.0005697600000000 ] - [ 0.0000803800000000, -0.0000733500000000, -0.0005069400000000 ] - [ -0.0001166000000000, -0.0000282500000000, -0.0005032200000000 ] - [ -0.0000122600000000, 0.0001010400000000, -0.0005310000000000 ] - [ 0.0000139600000000, -0.0000043400000000, -0.0005669900000000 ] - [ 0.0003348200000000, 0.0012450200000000, 0.0004446400000000 ] - [ -0.0001829400000000, -0.0001390900000000, 0.0010633700000000 ] - [ -0.0010737600000000, 0.0027742400000000, 0.0074884200000000 ] - [ -0.0012093700000000, -0.0007532100000000, 0.0005090900000000 ] - [ 0.0000117700000000, 0.0000879300000000, -0.0005179400000000 ] - [ -0.0000125200000000, 0.0000076100000000, -0.0005200300000000 ] - [ 0.0000605400000000, -0.0000347600000000, -0.0005367400000000 ] - [ -0.0000580300000000, -0.0000744400000000, -0.0005322400000000 ] - [ 0.0007517900000000, -0.0005030100000000, -0.0004355500000000 ] - [ -0.0012215300000000, -0.0001012300000000, -0.0006515000000000 ] - [ -0.0002611300000000, 0.0007577600000000, -0.0011217900000000 ] - [ 0.0000411900000000, -0.0001368200000000, 0.0001149600000000 ] - [ 0.1052632000000000, -0.0203635100000000, 0.0987842500000000 ] - [ -0.0019902800000000, -0.0000218900000000, 0.0040963600000000 ] - [ -0.0001288200000000, 0.0009001300000000, 0.0024396200000000 ] - [ -0.0007241400000000, -0.0013409000000000, 0.0030390600000000 ] - [ 0.0000833200000000, -0.0000209500000000, -0.0019688800000000 ] - [ -0.0002916000000000, -0.0002470400000000, -0.0012958400000000 ] - [ 0.0004469900000000, 0.0000993600000000, -0.0011676900000000 ] - [ -0.0002580600000000, 0.0003519400000000, -0.0012303800000000 ] - [ 0.0021987100000000, 0.0000406100000000, -0.0026289100000000 ] - [ -0.0022619100000000, 0.0005042400000000, -0.0015537500000000 ] - [ -0.0002744200000000, 0.0008206200000000, -0.0001050400000000 ] - [ 0.0007507200000000, -0.0020559800000000, -0.0015089400000000 ] - [ -0.0020270400000000, 0.0001780300000000, 0.0030818000000000 ] - [ -0.0050926300000000, -0.0090177900000000, -0.0047944200000000 ] - [ 0.0056307500000000, 0.0038991800000000, 0.0049903100000000 ] - [ -0.0008165400000000, 0.0004375000000000, 0.0016282500000000 ] - [ -0.0017842900000000, 0.0060442600000000, -0.0022176400000000 ] - [ 0.0017917500000000, 0.0023282800000000, -0.0018144600000000 ] - [ -0.0020431700000000, -0.0031409700000000, -0.0005739500000000 ] - [ 0.0002091100000000, -0.0000969900000000, 0.0002537100000000 ] - [ 0.0000523200000000, -0.0001924200000000, -0.0012668900000000 ] - [ 0.0000220600000000, 0.0000051800000000, -0.0017260600000000 ] - [ -0.0002254700000000, 0.0000424000000000, -0.0014372800000000 ] - [ 0.0001613600000000, 0.0001202800000000, -0.0011807900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0960075600000000, -0.0200298800000000, 0.0974405900000000 ] - [ -0.0013390500000000, 0.0003336200000000, 0.0003283900000000 ] - [ 0.0000466500000000, 0.0008145600000000, 0.0005763600000000 ] - [ 0.0004029800000000, -0.0000407600000000, 0.0011046700000000 ] - [ 0.0000010000000000, 0.0000800100000000, -0.0009932700000000 ] - [ -0.0004668800000000, -0.0000373500000000, -0.0010480200000000 ] - [ 0.0002077000000000, 0.0002480800000000, -0.0004379700000000 ] - [ -0.0004389500000000, -0.0001681500000000, -0.0009910300000000 ] - [ 0.0002346700000000, 0.0000356800000000, -0.0009934000000000 ] - [ -0.0007043800000000, 0.0001647500000000, -0.0010489100000000 ] - [ 0.0000223300000000, 0.0001007600000000, -0.0004360100000000 ] - [ -0.0001548600000000, -0.0003423100000000, -0.0009933200000000 ] - [ -0.0019419800000000, 0.0005272900000000, 0.0009363900000000 ] - [ 0.0011937900000000, 0.0014745600000000, -0.0018006400000000 ] - [ -0.0011563800000000, -0.0008624200000000, 0.0005649300000000 ] - [ 0.0001949900000000, -0.0005280600000000, 0.0000000900000000 ] - [ 0.0000797800000000, -0.0000765300000000, -0.0008086000000000 ] - [ 0.0001972900000000, -0.0000120400000000, -0.0009343800000000 ] - [ 0.0000654200000000, -0.0000406700000000, -0.0008342600000000 ] - [ 0.0001406500000000, -0.0000369900000000, -0.0007675000000000 ] - [ -0.0013450600000000, -0.0000091200000000, 0.0009444700000000 ] - [ 0.0018417000000000, -0.0018309100000000, -0.0018083600000000 ] - [ 0.0008433400000000, -0.0005804100000000, 0.0005736600000000 ] - [ -0.0009517600000000, 0.0007257400000000, 0.0000036700000000 ] - [ 0.0000217400000000, 0.0017797700000000, 0.0007871400000000 ] - [ 0.0007860700000000, 0.0013910600000000, 0.0008613700000000 ] - [ -0.0021716800000000, -0.0040119300000000, -0.0042066400000000 ] - [ -0.0004751200000000, 0.0002701200000000, 0.0002790000000000 ] - [ -0.0000873500000000, -0.0000873700000000, -0.0008034300000000 ] - [ -0.0001274500000000, -0.0000735700000000, -0.0008707000000000 ] - [ -0.0001163400000000, -0.0001226300000000, -0.0009064400000000 ] - [ -0.0000530800000000, -0.0000706900000000, -0.0007806300000000 ] - [ 0.0000037600000000, 0.0004301200000000, 0.0007631900000000 ] - [ -0.0036624400000000, -0.0041237200000000, -0.0056705000000000 ] - [ 0.0033806400000000, 0.0066637800000000, -0.0041909700000000 ] - [ -0.0003174200000000, 0.0002005700000000, 0.0002535200000000 ] - [ 0.0054383600000000, 0.0032806800000000, 0.0133788900000000 ] - [ -0.0023095600000000, 0.0010234700000000, 0.0023477200000000 ] - [ -0.0003995000000000, 0.0016417200000000, 0.0021997000000000 ] - [ -0.0006882100000000, -0.0004912400000000, 0.0005432800000000 ] - [ 0.0000455100000000, -0.0000551700000000, -0.0010494400000000 ] - [ 0.0001568200000000, -0.0001174200000000, -0.0008997900000000 ] - [ 0.0001473600000000, -0.0002154700000000, -0.0007930300000000 ] - [ -0.0002927000000000, 0.0000462500000000, -0.0004356400000000 ] - [ 0.0003523800000000, -0.0004002000000000, -0.0010318000000000 ] - [ -0.0003394100000000, 0.0000907000000000, -0.0008559700000000 ] - [ -0.0002336400000000, 0.0003718300000000, -0.0005494700000000 ] - [ 0.0001631800000000, -0.0005662200000000, -0.0009748200000000 ] - [ -0.0066807400000000, 0.0034350000000000, -0.0056282800000000 ] - [ 0.0039105200000000, 0.0016741500000000, -0.0041391100000000 ] - [ 0.0006226700000000, -0.0011182300000000, 0.0007556700000000 ] - [ 0.0005014300000000, 0.0000283300000000, 0.0002498500000000 ] - [ -0.0000621900000000, 0.0000837500000000, -0.0008707700000000 ] - [ -0.0000412600000000, 0.0001642600000000, -0.0009067800000000 ] - [ -0.0000344100000000, 0.0001515700000000, -0.0008033200000000 ] - [ 0.0000126900000000, 0.0001242700000000, -0.0007808900000000 ] - [ 0.0004074300000000, -0.0001126800000000, 0.0008680200000000 ] - [ -0.0035023700000000, -0.0009944500000000, -0.0042596000000000 ] - [ 0.0001248700000000, 0.0003089600000000, 0.0007981500000000 ] - [ 0.0003752700000000, -0.0001745900000000, 0.0002824100000000 ] - [ 0.0040622600000000, -0.0058149000000000, 0.0133731800000000 ] - [ -0.0027782300000000, -0.0003255400000000, 0.0022124200000000 ] - [ 0.0000246100000000, 0.0000670400000000, 0.0005444800000000 ] - [ 0.0008488300000000, -0.0018988900000000, 0.0023487100000000 ] - [ 0.0001205700000000, -0.0000706300000000, -0.0010311400000000 ] - [ 0.0001484700000000, -0.0003606900000000, -0.0005501700000000 ] - [ 0.0000713800000000, 0.0004401100000000, -0.0009736800000000 ] - [ 0.0000637600000000, 0.0003312200000000, -0.0008561600000000 ] - [ 0.0004984700000000, 0.0002999700000000, -0.0010495900000000 ] - [ -0.0001291800000000, 0.0002101400000000, -0.0007926300000000 ] - [ -0.0000054300000000, 0.0000317700000000, -0.0004328100000000 ] - [ 0.0000999900000000, -0.0002672700000000, -0.0008999500000000 ] - [ -0.0011660100000000, -0.0005485400000000, -0.0015380400000000 ] - [ 0.0010518000000000, 0.0002367600000000, -0.0008987900000000 ] - [ 0.0011064300000000, -0.0006883200000000, -0.0021399600000000 ] - [ 0.0010222100000000, 0.0003108500000000, -0.0010632900000000 ] - [ 0.0000847800000000, -0.0005395200000000, 0.0004344800000000 ] - [ 0.0000423500000000, -0.0000422400000000, 0.0003574400000000 ] - [ -0.0004860700000000, 0.0003458600000000, 0.0006762800000000 ] - [ 0.0003606600000000, 0.0006861500000000, 0.0005621600000000 ] - [ -0.0000826900000000, 0.0000718600000000, 0.0004973700000000 ] - [ 0.0001164200000000, 0.0000264900000000, 0.0004951400000000 ] - [ 0.0000109600000000, -0.0001036200000000, 0.0005205400000000 ] - [ -0.0000154700000000, 0.0000028600000000, 0.0005572300000000 ] - [ -0.0003413200000000, -0.0012567900000000, -0.0004448400000000 ] - [ 0.0001862300000000, 0.0001412700000000, -0.0010769900000000 ] - [ 0.0008851700000000, -0.0025685900000000, -0.0073621800000000 ] - [ 0.0012251100000000, 0.0007588300000000, -0.0005040400000000 ] - [ -0.0000105400000000, -0.0000859400000000, 0.0005087300000000 ] - [ 0.0000144600000000, -0.0000059400000000, 0.0005093600000000 ] - [ -0.0000593000000000, 0.0000364100000000, 0.0005265700000000 ] - [ 0.0000590700000000, 0.0000763800000000, 0.0005214300000000 ] - [ -0.0007584600000000, 0.0005093300000000, 0.0004261800000000 ] - [ 0.0012334300000000, 0.0001035200000000, 0.0006440900000000 ] - [ 0.0002628200000000, -0.0007615500000000, 0.0011139100000000 ] - [ -0.0000396400000000, 0.0001399800000000, -0.0001305200000000 ] - [ -0.1022278100000000, 0.0197043200000000, -0.0973119900000000 ] - [ 0.0019973900000000, 0.0000224800000000, -0.0035058900000000 ] - [ 0.0001327900000000, -0.0008872400000000, -0.0018270300000000 ] - [ 0.0007241800000000, 0.0013512900000000, -0.0024470600000000 ] - [ -0.0000823700000000, 0.0000210000000000, 0.0025651500000000 ] - [ 0.0002941100000000, 0.0002484400000000, 0.0018931200000000 ] - [ -0.0004459800000000, -0.0001009500000000, 0.0017642300000000 ] - [ 0.0002581400000000, -0.0003507000000000, 0.0018266400000000 ] - [ -0.0022135200000000, -0.0000475300000000, 0.0032341900000000 ] - [ 0.0022828100000000, -0.0005079100000000, 0.0021526700000000 ] - [ 0.0002769600000000, -0.0008254100000000, 0.0006899900000000 ] - [ -0.0007547600000000, 0.0020771700000000, 0.0021098800000000 ] - [ 0.0020489800000000, -0.0001824200000000, -0.0025280200000000 ] - [ 0.0051812900000000, 0.0091091300000000, 0.0054848000000000 ] - [ -0.0056479500000000, -0.0039027100000000, -0.0044505800000000 ] - [ 0.0008166300000000, -0.0004402700000000, -0.0010507100000000 ] - [ 0.0017905500000000, -0.0060531400000000, 0.0028299100000000 ] - [ -0.0018023900000000, -0.0023237500000000, 0.0024205900000000 ] - [ 0.0020363300000000, 0.0031439100000000, 0.0011859000000000 ] - [ -0.0002136700000000, 0.0000974300000000, 0.0003429700000000 ] - [ -0.0000537100000000, 0.0001952000000000, 0.0018626800000000 ] - [ -0.0000228600000000, -0.0000071100000000, 0.0023251800000000 ] - [ 0.0002267000000000, -0.0000417600000000, 0.0020341600000000 ] - [ -0.0001661300000000, -0.0001215400000000, 0.0017768600000000 ]- atom: 73 displacement: [ 0.0100000000000000, -0.0000000000555900, 0.0000000000000000 ] forces: - [ 0.0016802700000000, 0.0005237600000000, 0.0010595000000000 ] - [ -0.0010882700000000, -0.0006575800000000, -0.0011459300000000 ] - [ 0.0002450800000000, 0.0012932200000000, -0.0012493600000000 ] - [ -0.0027475100000000, 0.0000107300000000, -0.0011133300000000 ] - [ 0.0002541700000000, 0.0002331300000000, -0.0000151600000000 ] - [ -0.0000134600000000, 0.0000723000000000, -0.0002131000000000 ] - [ 0.0002144900000000, 0.0001910600000000, -0.0001082300000000 ] - [ 0.0000484600000000, 0.0001111300000000, -0.0000823900000000 ] - [ 0.0005519400000000, 0.0002862200000000, -0.0001824000000000 ] - [ -0.0002738000000000, 0.0000650900000000, -0.0001397900000000 ] - [ 0.0006075100000000, 0.0004895600000000, 0.0003891200000000 ] - [ -0.0002728600000000, 0.0000821400000000, -0.0004588000000000 ] - [ -0.0004435300000000, -0.0002530900000000, -0.0001378400000000 ] - [ 0.0002473000000000, 0.0002844500000000, 0.0001653000000000 ] - [ -0.0015395000000000, -0.0009143100000000, 0.0011283300000000 ] - [ 0.0005210200000000, 0.0001788600000000, -0.0008525300000000 ] - [ -0.0001898000000000, -0.0001878000000000, -0.0000385700000000 ] - [ -0.0000660000000000, -0.0001216800000000, -0.0001570500000000 ] - [ -0.0002530600000000, -0.0001398300000000, -0.0000834200000000 ] - [ -0.0000192400000000, -0.0001383200000000, -0.0001086200000000 ] - [ -0.0034412500000000, -0.0004670800000000, 0.0011230700000000 ] - [ 0.0021908400000000, 0.0008736600000000, 0.0008255100000000 ] - [ -0.0006225800000000, -0.0005074400000000, 0.0000877900000000 ] - [ 0.0015355100000000, -0.0000993200000000, -0.0004367200000000 ] - [ -0.0001562500000000, -0.0003329100000000, -0.0008849100000000 ] - [ -0.0002406500000000, 0.0008336000000000, 0.0007180300000000 ] - [ -0.0003127100000000, -0.0002748100000000, -0.0006195600000000 ] - [ 0.0001434600000000, 0.0001268600000000, 0.0000433100000000 ] - [ -0.0000396900000000, 0.0001587500000000, -0.0000360500000000 ] - [ -0.0001039100000000, 0.0002048100000000, -0.0001662600000000 ] - [ -0.0001358500000000, 0.0002120200000000, -0.0001091800000000 ] - [ 0.0000098700000000, 0.0002096500000000, -0.0000602800000000 ] - [ 0.0024477000000000, -0.0008784200000000, -0.0030465500000000 ] - [ -0.0018178700000000, -0.0002828300000000, -0.0010090400000000 ] - [ -0.0001076800000000, 0.0003557100000000, -0.0000669700000000 ] - [ -0.0002908000000000, -0.0005709300000000, -0.0000515800000000 ] - [ 0.0029362900000000, -0.0002296400000000, -0.0001601700000000 ] - [ -0.0015095800000000, 0.0005670700000000, 0.0006310900000000 ] - [ -0.0012921300000000, 0.0017885300000000, 0.0006786400000000 ] - [ 0.0002584600000000, -0.0026580100000000, -0.0011468600000000 ] - [ -0.0000674300000000, -0.0000222500000000, -0.0001792500000000 ] - [ -0.0003225100000000, 0.0001066400000000, -0.0000149600000000 ] - [ -0.0002640400000000, 0.0000807600000000, -0.0001004100000000 ] - [ -0.0001459600000000, -0.0000092600000000, -0.0000746700000000 ] - [ 0.0004958800000000, -0.0003857000000000, -0.0000379400000000 ] - [ -0.0005472300000000, 0.0000654000000000, -0.0001103200000000 ] - [ -0.0004465000000000, 0.0008803100000000, 0.0006789400000000 ] - [ -0.0001346400000000, -0.0003682100000000, -0.0005203500000000 ] - [ 0.0001689900000000, -0.0002701100000000, -0.0001560400000000 ] - [ 0.0001164600000000, 0.0003284500000000, -0.0001963000000000 ] - [ -0.0008827800000000, 0.0003506000000000, -0.0007981300000000 ] - [ 0.0011766600000000, -0.0004935500000000, 0.0004285200000000 ] - [ 0.0002367600000000, -0.0001575700000000, -0.0000155400000000 ] - [ 0.0001610800000000, 0.0000664900000000, -0.0001914000000000 ] - [ 0.0000965100000000, 0.0000199800000000, -0.0000973100000000 ] - [ 0.0002998300000000, -0.0000761800000000, -0.0000971800000000 ] - [ 0.0006069700000000, -0.0032091100000000, 0.0011581700000000 ] - [ -0.0011950300000000, 0.0021059700000000, -0.0013566100000000 ] - [ -0.0005171000000000, 0.0002522400000000, -0.0003099100000000 ] - [ 0.0043560100000000, -0.0002139000000000, 0.0017272300000000 ] - [ -0.0002827500000000, -0.0009259200000000, 0.0001434200000000 ] - [ -0.0000427400000000, -0.0002531900000000, 0.0002249900000000 ] - [ -0.0015956000000000, -0.0004064200000000, -0.0002095400000000 ] - [ 0.0002910600000000, -0.0024419800000000, 0.0012608600000000 ] - [ 0.0000623400000000, -0.0002084700000000, -0.0001063400000000 ] - [ 0.0000576800000000, -0.0002179500000000, -0.0000614200000000 ] - [ 0.0000407700000000, -0.0001159100000000, -0.0001997500000000 ] - [ 0.0000839300000000, -0.0002460900000000, -0.0000015200000000 ] - [ 0.0005280900000000, 0.0000579100000000, -0.0005090800000000 ] - [ -0.0002140700000000, -0.0002727000000000, -0.0000389100000000 ] - [ -0.0001622400000000, -0.0000230600000000, 0.0004141000000000 ] - [ -0.0000116300000000, -0.0004265200000000, -0.0006389900000000 ] - [ -0.0286587400000000, -0.0001550800000000, 0.0000998400000000 ] - [ 0.0015086500000000, -0.0003598800000000, 0.0001191800000000 ] - [ -0.0002311900000000, -0.0006474400000000, -0.0006046400000000 ] - [ 0.0003875800000000, 0.0010031900000000, 0.0004664500000000 ] - [ -0.0002341400000000, -0.0000390900000000, -0.0000059500000000 ] - [ 0.0002220400000000, 0.0000331100000000, -0.0000149900000000 ] - [ -0.0000117300000000, -0.0001214900000000, 0.0000237300000000 ] - [ -0.0000288400000000, 0.0001581500000000, -0.0000271300000000 ] - [ -0.0002345000000000, 0.0000373900000000, -0.0000052700000000 ] - [ 0.0002224100000000, -0.0000156200000000, -0.0000329800000000 ] - [ -0.0000120000000000, -0.0001702400000000, -0.0000673400000000 ] - [ -0.0000286400000000, 0.0001101100000000, 0.0000824400000000 ] - [ -0.0032745800000000, -0.0000853500000000, -0.0000359700000000 ] - [ 0.0009401600000000, -0.0001262100000000, -0.0000482700000000 ] - [ -0.0001357500000000, -0.0003973800000000, 0.0002176600000000 ] - [ 0.0001661500000000, 0.0006700000000000, -0.0001851900000000 ] - [ -0.0000693700000000, 0.0000008400000000, -0.0000062300000000 ] - [ 0.0000710100000000, -0.0000009600000000, -0.0000073200000000 ] - [ -0.0000028300000000, -0.0000398500000000, 0.0000068800000000 ] - [ 0.0000002600000000, 0.0000434100000000, -0.0000187100000000 ] - [ -0.0032759400000000, 0.0000876800000000, 0.0000214300000000 ] - [ 0.0009405600000000, -0.0002233300000000, -0.0000516600000000 ] - [ -0.0001366800000000, -0.0004934000000000, 0.0003947000000000 ] - [ 0.0001685100000000, 0.0005752000000000, -0.0003617900000000 ] - [ -0.0015249100000000, 0.0009288300000000, -0.0002948700000000 ] - [ 0.0013910800000000, -0.0006748000000000, 0.0002957500000000 ] - [ 0.0053308200000000, -0.0019461700000000, 0.0031934700000000 ] - [ 0.0043665600000000, 0.0054385500000000, -0.0019897500000000 ] - [ -0.0001851500000000, 0.0000506000000000, 0.0003319200000000 ] - [ 0.0002209000000000, -0.0000514400000000, 0.0002956000000000 ] - [ -0.0000381600000000, -0.0001169000000000, 0.0003548100000000 ] - [ 0.0000340600000000, 0.0000946500000000, 0.0001988900000000 ] - [ -0.0028832700000000, -0.0006284100000000, 0.0011360100000000 ] - [ 0.0016948300000000, 0.0006384800000000, 0.0002958300000000 ] - [ 0.0008069900000000, -0.0029061300000000, -0.0021798900000000 ] - [ 0.0009407000000000, 0.0014249600000000, 0.0019231000000000 ] - [ 0.0124061200000000, 0.0114716000000000, 0.0015753700000000 ] - [ 0.0127555900000000, -0.0084951200000000, 0.0005434600000000 ] - [ 0.0014614700000000, 0.0002072500000000, 0.0002962900000000 ] - [ -0.0047350900000000, 0.0010804300000000, -0.0012830600000000 ] - [ 0.0004156800000000, 0.0004863800000000, 0.0008456200000000 ] - [ -0.0002531100000000, -0.0007868000000000, -0.0003688400000000 ] - [ 0.0015769800000000, -0.0004558100000000, 0.0002952300000000 ] - [ -0.0010220300000000, 0.0004307100000000, 0.0004111200000000 ] - [ -0.0000541000000000, 0.0003184800000000, -0.0001037300000000 ] - [ 0.0000926000000000, -0.0002266700000000, 0.0006867300000000 ] - [ 0.0005010300000000, -0.0000543900000000, 0.0002952200000000 ] - [ -0.0004531400000000, -0.0000810900000000, 0.0003034300000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000555900, 0.0000000000000000 ] forces: - [ -0.0014215700000000, -0.0002227600000000, -0.0012602100000000 ] - [ 0.0013503400000000, 0.0009568100000000, 0.0009480800000000 ] - [ 0.0001134000000000, -0.0010555600000000, 0.0011313900000000 ] - [ 0.0030152900000000, 0.0002903800000000, 0.0009211500000000 ] - [ 0.0000122900000000, 0.0000702300000000, -0.0001782600000000 ] - [ 0.0002825400000000, 0.0002306500000000, 0.0000197800000000 ] - [ 0.0000525000000000, 0.0001118200000000, -0.0000853600000000 ] - [ 0.0002192500000000, 0.0001921800000000, -0.0001117600000000 ] - [ -0.0002830600000000, 0.0000174300000000, -0.0000110700000000 ] - [ 0.0005413200000000, 0.0002374500000000, -0.0000538500000000 ] - [ -0.0003377000000000, -0.0001854300000000, -0.0005821000000000 ] - [ 0.0005372600000000, 0.0002215200000000, 0.0002638500000000 ] - [ 0.0001767300000000, -0.0000505000000000, -0.0000568900000000 ] - [ -0.0005202600000000, -0.0005893200000000, -0.0003586300000000 ] - [ 0.0012779800000000, 0.0006133000000000, -0.0013264700000000 ] - [ -0.0007900800000000, -0.0004807600000000, 0.0006578600000000 ] - [ -0.0000769800000000, -0.0001147200000000, -0.0001557300000000 ] - [ -0.0002012700000000, -0.0001813500000000, -0.0000371200000000 ] - [ -0.0000139900000000, -0.0001639400000000, -0.0001105900000000 ] - [ -0.0002475200000000, -0.0001653400000000, -0.0000861300000000 ] - [ 0.0031859200000000, 0.0001669500000000, -0.0013114600000000 ] - [ -0.0026075900000000, -0.0010414700000000, -0.0011332800000000 ] - [ 0.0003558300000000, 0.0002047000000000, -0.0002811200000000 ] - [ -0.0017945900000000, -0.0002019600000000, 0.0002398500000000 ] - [ 0.0000284000000000, 0.0007172400000000, 0.0006929400000000 ] - [ 0.0001096200000000, -0.0004524500000000, -0.0009139800000000 ] - [ 0.0001840300000000, 0.0006642600000000, 0.0004305400000000 ] - [ -0.0002735000000000, 0.0002578400000000, -0.0002365800000000 ] - [ -0.0000904200000000, 0.0002251000000000, -0.0001572900000000 ] - [ -0.0000247500000000, 0.0001796600000000, -0.0000266600000000 ] - [ 0.0000069400000000, 0.0001726700000000, -0.0000838400000000 ] - [ -0.0001386800000000, 0.0001752600000000, -0.0001323100000000 ] - [ -0.0021566500000000, 0.0013713900000000, 0.0025624500000000 ] - [ 0.0016827900000000, 0.0006565100000000, 0.0008192400000000 ] - [ -0.0000198700000000, 0.0000306800000000, -0.0001250100000000 ] - [ 0.0001565400000000, 0.0009409400000000, -0.0001436500000000 ] - [ -0.0033474000000000, 0.0003190100000000, -0.0000265700000000 ] - [ 0.0011132200000000, -0.0004955800000000, -0.0008263200000000 ] - [ 0.0008979500000000, -0.0017149400000000, -0.0008735000000000 ] - [ -0.0006566900000000, 0.0027465500000000, 0.0009559200000000 ] - [ -0.0003300400000000, 0.0000981600000000, -0.0000133500000000 ] - [ -0.0000755300000000, -0.0000328700000000, -0.0001786700000000 ] - [ -0.0001339100000000, -0.0000054300000000, -0.0000917100000000 ] - [ -0.0002517400000000, 0.0000832700000000, -0.0001188500000000 ] - [ -0.0008924400000000, 0.0004610700000000, -0.0001527300000000 ] - [ 0.0001494000000000, 0.0000082200000000, -0.0000821400000000 ] - [ 0.0000493700000000, -0.0008045900000000, -0.0008709200000000 ] - [ -0.0002646600000000, 0.0004437800000000, 0.0003270700000000 ] - [ 0.0002313900000000, 0.0001955100000000, -0.0000342200000000 ] - [ 0.0002806100000000, -0.0004032600000000, 0.0000028900000000 ] - [ 0.0012842300000000, -0.0004258400000000, 0.0006065900000000 ] - [ -0.0007803900000000, 0.0004196700000000, -0.0006253100000000 ] - [ 0.0001608200000000, 0.0000827100000000, -0.0001777000000000 ] - [ 0.0002364100000000, -0.0001401600000000, -0.0000023300000000 ] - [ 0.0003008700000000, -0.0000948500000000, -0.0000955700000000 ] - [ 0.0000979700000000, 0.0000013000000000, -0.0000962200000000 ] - [ -0.0002097100000000, 0.0031251900000000, -0.0013465800000000 ] - [ 0.0015824100000000, -0.0021728400000000, 0.0011699800000000 ] - [ 0.0009146700000000, -0.0003254700000000, 0.0001172800000000 ] - [ -0.0039521200000000, 0.0001258100000000, -0.0019191500000000 ] - [ 0.0004173300000000, 0.0005556400000000, -0.0003389700000000 ] - [ 0.0001698100000000, -0.0001370800000000, -0.0004119200000000 ] - [ 0.0017230400000000, 0.0000285000000000, 0.0000072900000000 ] - [ -0.0004100000000000, 0.0019840000000000, -0.0012498600000000 ] - [ 0.0000681800000000, -0.0001761100000000, -0.0000856900000000 ] - [ 0.0000713400000000, -0.0001664200000000, -0.0001304800000000 ] - [ 0.0000884100000000, -0.0002691100000000, 0.0000074300000000 ] - [ 0.0000451600000000, -0.0001384800000000, -0.0001904100000000 ] - [ -0.0003984900000000, -0.0004430100000000, 0.0003180400000000 ] - [ 0.0003432700000000, -0.0001128200000000, -0.0001530700000000 ] - [ 0.0002916300000000, -0.0003621700000000, -0.0006047500000000 ] - [ 0.0001396900000000, 0.0000427700000000, 0.0004472200000000 ] - [ 0.0285313900000000, -0.0001599900000000, 0.0000915300000000 ] - [ -0.0015103700000000, 0.0003578200000000, -0.0001323800000000 ] - [ 0.0002300600000000, 0.0006456100000000, 0.0005934500000000 ] - [ -0.0003893700000000, -0.0010047500000000, -0.0004794600000000 ] - [ 0.0002333100000000, 0.0000379100000000, -0.0000059000000000 ] - [ -0.0002241000000000, -0.0000349800000000, 0.0000023600000000 ] - [ 0.0000108600000000, 0.0001198200000000, -0.0000356300000000 ] - [ 0.0000273500000000, -0.0001610000000000, 0.0000151600000000 ] - [ 0.0002330200000000, -0.0000396500000000, -0.0000053600000000 ] - [ -0.0002235700000000, 0.0000136600000000, 0.0000227100000000 ] - [ 0.0000105400000000, 0.0001683300000000, 0.0000545700000000 ] - [ 0.0000275400000000, -0.0001117700000000, -0.0000944900000000 ] - [ 0.0032774800000000, 0.0000903900000000, -0.0000361500000000 ] - [ -0.0009395800000000, 0.0001282200000000, 0.0000382400000000 ] - [ 0.0001384900000000, 0.0003987900000000, -0.0002293800000000 ] - [ -0.0001674000000000, -0.0006702200000000, 0.0001746200000000 ] - [ 0.0000706500000000, 0.0000008400000000, -0.0000058500000000 ] - [ -0.0000694900000000, 0.0000027400000000, -0.0000059300000000 ] - [ 0.0000041800000000, 0.0000418000000000, -0.0000188700000000 ] - [ 0.0000010100000000, -0.0000418500000000, 0.0000062900000000 ] - [ 0.0032761900000000, -0.0000880100000000, 0.0000213800000000 ] - [ -0.0009392400000000, 0.0002241500000000, 0.0000389900000000 ] - [ 0.0001376300000000, 0.0004958700000000, -0.0004052600000000 ] - [ -0.0001649400000000, -0.0005718100000000, 0.0003491300000000 ] - [ 0.0015485800000000, -0.0009538000000000, 0.0008761900000000 ] - [ -0.0013828300000000, 0.0006797400000000, 0.0002956800000000 ] - [ -0.0053126000000000, 0.0019165500000000, -0.0025662700000000 ] - [ -0.0043945400000000, -0.0054506900000000, 0.0025984000000000 ] - [ 0.0001862100000000, -0.0000515400000000, 0.0002582500000000 ] - [ -0.0002201600000000, 0.0000526300000000, 0.0002954800000000 ] - [ 0.0000398600000000, 0.0001163200000000, 0.0002351500000000 ] - [ -0.0000319700000000, -0.0000939600000000, 0.0003921700000000 ] - [ 0.0028802800000000, 0.0006241800000000, -0.0005449100000000 ] - [ -0.0016940200000000, -0.0006340700000000, 0.0002957200000000 ] - [ -0.0008055600000000, 0.0029020900000000, 0.0027614200000000 ] - [ -0.0009290900000000, -0.0014320900000000, -0.0013376700000000 ] - [ -0.0123016700000000, -0.0113737500000000, -0.0010287600000000 ] - [ -0.0128391800000000, 0.0086177500000000, -0.0000029600000000 ] - [ -0.0014665900000000, -0.0002145800000000, 0.0002961200000000 ] - [ 0.0047177700000000, -0.0010180000000000, 0.0018674500000000 ] - [ -0.0004194600000000, -0.0004855500000000, -0.0002559500000000 ] - [ 0.0002556200000000, 0.0007893300000000, 0.0009622300000000 ] - [ -0.0015852300000000, 0.0004556600000000, 0.0002951300000000 ] - [ 0.0010216800000000, -0.0004317800000000, 0.0001812200000000 ] - [ 0.0000530200000000, -0.0003176200000000, 0.0006939000000000 ] - [ -0.0000936500000000, 0.0002252100000000, -0.0000957600000000 ] - [ -0.0005022600000000, 0.0000556700000000, 0.0002951300000000 ] - [ 0.0004496100000000, 0.0000808500000000, 0.0002884200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0022302700000000, -0.0001991200000000, 0.0014277500000000 ] - [ 0.0003692100000000, 0.0006834100000000, 0.0007950400000000 ] - [ -0.0012751600000000, 0.0006426000000000, 0.0020456200000000 ] - [ 0.0023975200000000, 0.0005340400000000, 0.0009531800000000 ] - [ -0.0000014200000000, 0.0000827700000000, -0.0005976300000000 ] - [ -0.0000795900000000, 0.0000427000000000, -0.0005949500000000 ] - [ -0.0000263600000000, 0.0001184100000000, -0.0006222200000000 ] - [ -0.0000865200000000, 0.0000470900000000, -0.0006568600000000 ] - [ -0.0001146600000000, 0.0003273700000000, -0.0005356300000000 ] - [ -0.0000090500000000, 0.0001108400000000, -0.0004583700000000 ] - [ 0.0006535000000000, -0.0003179600000000, -0.0007765400000000 ] - [ -0.0005161500000000, 0.0000886000000000, -0.0006623600000000 ] - [ -0.0005723800000000, -0.0003272000000000, 0.0000276200000000 ] - [ 0.0006525200000000, -0.0004344000000000, -0.0012169000000000 ] - [ 0.0001990400000000, 0.0002274100000000, -0.0007427700000000 ] - [ 0.0000063400000000, 0.0001846100000000, -0.0005252900000000 ] - [ 0.0000819000000000, -0.0000781500000000, -0.0006224800000000 ] - [ 0.0000129900000000, -0.0000586800000000, -0.0006270400000000 ] - [ 0.0000372700000000, -0.0000663700000000, -0.0006108100000000 ] - [ 0.0000524300000000, -0.0000919100000000, -0.0006092100000000 ] - [ 0.0017275000000000, 0.0001854700000000, 0.0004111800000000 ] - [ -0.0018241500000000, -0.0000703100000000, 0.0072502100000000 ] - [ -0.0007023200000000, -0.0001624300000000, 0.0009752600000000 ] - [ 0.0013334700000000, -0.0008739400000000, 0.0003505300000000 ] - [ -0.0007024600000000, -0.0003479000000000, -0.0012169000000000 ] - [ 0.0001567100000000, -0.0000978000000000, -0.0005252900000000 ] - [ 0.0000974200000000, -0.0002860800000000, -0.0007427700000000 ] - [ 0.0000028300000000, 0.0006592900000000, 0.0000276200000000 ] - [ -0.0000573100000000, 0.0000180900000000, -0.0006270400000000 ] - [ -0.0001058100000000, 0.0000005500000000, -0.0006092100000000 ] - [ -0.0000761200000000, 0.0000009100000000, -0.0006108100000000 ] - [ -0.0001086300000000, -0.0000318500000000, -0.0006224800000000 ] - [ 0.0008511900000000, 0.0016149100000000, 0.0072502100000000 ] - [ -0.0014235800000000, -0.0007178500000000, 0.0003505300000000 ] - [ 0.0002105000000000, 0.0006894400000000, 0.0009752600000000 ] - [ -0.0007031300000000, -0.0015887900000000, 0.0004111800000000 ] - [ 0.0000810800000000, -0.0014256200000000, 0.0020456200000000 ] - [ -0.0007764500000000, -0.0000219600000000, 0.0007950400000000 ] - [ -0.0016612500000000, 0.0018093000000000, 0.0009531800000000 ] - [ -0.0009426900000000, 0.0020310200000000, 0.0014277500000000 ] - [ -0.0000893700000000, -0.0000820300000000, -0.0006222200000000 ] - [ 0.0000028200000000, -0.0000902700000000, -0.0005949500000000 ] - [ 0.0000024800000000, -0.0000984700000000, -0.0006568600000000 ] - [ -0.0000709700000000, -0.0000426200000000, -0.0005976300000000 ] - [ -0.0000513900000000, 0.0007249300000000, -0.0007765400000000 ] - [ -0.0000914600000000, -0.0000632600000000, -0.0004583700000000 ] - [ 0.0001813500000000, -0.0004913000000000, -0.0006623600000000 ] - [ -0.0002261800000000, -0.0002629800000000, -0.0005356300000000 ] - [ -0.0001630500000000, -0.0000868200000000, -0.0005252900000000 ] - [ 0.0005695500000000, -0.0003321000000000, 0.0000276200000000 ] - [ -0.0002964600000000, 0.0000586700000000, -0.0007427700000000 ] - [ 0.0000499400000000, 0.0007823000000000, -0.0012169000000000 ] - [ 0.0000533800000000, 0.0000913600000000, -0.0006092100000000 ] - [ 0.0000267300000000, 0.0001100000000000, -0.0006224800000000 ] - [ 0.0000388500000000, 0.0000654700000000, -0.0006108100000000 ] - [ 0.0000443200000000, 0.0000405900000000, -0.0006270400000000 ] - [ 0.0000901200000000, 0.0015917800000000, 0.0003505300000000 ] - [ -0.0010243700000000, 0.0014033200000000, 0.0004111800000000 ] - [ 0.0004918300000000, -0.0005270200000000, 0.0009752600000000 ] - [ 0.0009729600000000, -0.0015446100000000, 0.0072502100000000 ] - [ -0.0007362700000000, -0.0023433300000000, 0.0009531800000000 ] - [ 0.0004072400000000, -0.0006614500000000, 0.0007950400000000 ] - [ -0.0012875700000000, -0.0018319100000000, 0.0014277500000000 ] - [ 0.0011940800000000, 0.0007830200000000, 0.0020456200000000 ] - [ 0.0000840400000000, 0.0000513800000000, -0.0006568600000000 ] - [ 0.0000767700000000, 0.0000475800000000, -0.0005949500000000 ] - [ 0.0000723900000000, -0.0000401500000000, -0.0005976300000000 ] - [ 0.0001157300000000, -0.0000363800000000, -0.0006222200000000 ] - [ 0.0003348100000000, 0.0004027000000000, -0.0006623600000000 ] - [ 0.0001005200000000, -0.0000475800000000, -0.0004583700000000 ] - [ 0.0003408400000000, -0.0000643900000000, -0.0005356300000000 ] - [ -0.0006021100000000, -0.0004069700000000, -0.0007765400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0401084100000000 ] - [ 0.0001250400000000, 0.0006190500000000, -0.0010718900000000 ] - [ -0.0005986400000000, -0.0002012400000000, -0.0010718900000000 ] - [ 0.0004735900000000, -0.0004178200000000, -0.0010718900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005094400000000 ] - [ -0.0000276600000000, 0.0000857400000000, 0.0003296700000000 ] - [ -0.0000604200000000, -0.0000668200000000, 0.0003296700000000 ] - [ 0.0000880800000000, -0.0000189100000000, 0.0003296700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005076800000000 ] - [ -0.0000086500000000, -0.0000292700000000, 0.0003292200000000 ] - [ 0.0000296800000000, 0.0000071400000000, 0.0003292200000000 ] - [ -0.0000210200000000, 0.0000221300000000, 0.0003292200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0110513100000000 ] - [ 0.0000452000000000, 0.0004356000000000, 0.0000135200000000 ] - [ -0.0003998400000000, -0.0001786500000000, 0.0000135200000000 ] - [ 0.0003546400000000, -0.0002569500000000, 0.0000135200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003741000000000 ] - [ 0.0000009000000000, 0.0000145400000000, 0.0003590600000000 ] - [ -0.0000130500000000, -0.0000064900000000, 0.0003590600000000 ] - [ 0.0000121500000000, -0.0000080500000000, 0.0003590600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0108410100000000 ] - [ 0.0000430500000000, 0.0002334200000000, 0.0000132300000000 ] - [ -0.0002236800000000, -0.0000794300000000, 0.0000132300000000 ] - [ 0.0001806300000000, -0.0001539900000000, 0.0000132300000000 ] - [ -0.0022012900000000, 0.0046493900000000, 0.0017659300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009226800000000 ] - [ 0.0051271300000000, -0.0004183200000000, 0.0017659300000000 ] - [ -0.0029258400000000, -0.0042310600000000, 0.0017659300000000 ] - [ -0.0000316900000000, -0.0000344000000000, 0.0015258800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014105600000000 ] - [ -0.0000139400000000, 0.0000446400000000, 0.0015258800000000 ] - [ 0.0000456300000000, -0.0000102400000000, 0.0015258800000000 ] - [ -0.0001885500000000, -0.0024781400000000, 0.0014640900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011476300000000 ] - [ -0.0020518500000000, 0.0014023600000000, 0.0014640900000000 ] - [ 0.0022404000000000, 0.0010757800000000, 0.0014640900000000 ] - [ -0.0024764700000000, -0.0039444400000000, -0.0070600100000000 ] - [ 0.0046542200000000, -0.0001724700000000, -0.0070600100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028083200000000 ] - [ -0.0021777500000000, 0.0041169100000000, -0.0070600100000000 ] - [ 0.0008928600000000, 0.0003502600000000, 0.0014079500000000 ] - [ -0.0007497700000000, 0.0005981100000000, 0.0014079500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016498600000000 ] - [ -0.0001430900000000, -0.0009483700000000, 0.0014079500000000 ] - [ -0.0001765000000000, -0.0000668000000000, 0.0015364300000000 ] - [ 0.0001461000000000, -0.0001194600000000, 0.0015364300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013766100000000 ] - [ 0.0000304000000000, 0.0001862500000000, 0.0015364300000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0019633200000000, 0.0005011800000000, -0.0016232500000000 ] - [ -0.0001036900000000, -0.0003773600000000, -0.0009859900000000 ] - [ 0.0016499700000000, -0.0004395400000000, -0.0021181900000000 ] - [ -0.0021255100000000, -0.0002231300000000, -0.0011474000000000 ] - [ 0.0002656700000000, 0.0002241800000000, 0.0004047000000000 ] - [ 0.0003445800000000, 0.0002637800000000, 0.0004015400000000 ] - [ 0.0002908500000000, 0.0001884900000000, 0.0004282400000000 ] - [ 0.0003530700000000, 0.0002603200000000, 0.0004652900000000 ] - [ 0.0003818600000000, -0.0000201100000000, 0.0003412500000000 ] - [ 0.0002739600000000, 0.0001958400000000, 0.0002641200000000 ] - [ -0.0003951400000000, 0.0006292200000000, 0.0005851600000000 ] - [ 0.0007815300000000, 0.0002184100000000, 0.0004670400000000 ] - [ 0.0003054900000000, 0.0000206100000000, -0.0002199300000000 ] - [ -0.0009128000000000, 0.0001245300000000, 0.0010179200000000 ] - [ -0.0004660800000000, -0.0005361500000000, 0.0005512700000000 ] - [ -0.0002726600000000, -0.0004916500000000, 0.0003328500000000 ] - [ -0.0003474100000000, -0.0002284400000000, 0.0004288900000000 ] - [ -0.0002776300000000, -0.0002486500000000, 0.0004324400000000 ] - [ -0.0003023800000000, -0.0002407400000000, 0.0004170200000000 ] - [ -0.0003192100000000, -0.0002143100000000, 0.0004156900000000 ] - [ -0.0019884800000000, -0.0004918100000000, -0.0006032800000000 ] - [ 0.0014046100000000, -0.0000665100000000, -0.0076045800000000 ] - [ 0.0004358600000000, -0.0001435900000000, -0.0011673700000000 ] - [ -0.0015961900000000, 0.0005660200000000, -0.0005415900000000 ] - [ 0.0005642400000000, 0.0007282400000000, 0.0010179200000000 ] - [ -0.0002894500000000, 0.0004819600000000, 0.0003328500000000 ] - [ -0.0002312800000000, 0.0006717100000000, 0.0005512700000000 ] - [ -0.0001349000000000, -0.0002748700000000, -0.0002199300000000 ] - [ -0.0000765200000000, 0.0003647600000000, 0.0004324400000000 ] - [ -0.0000259900000000, 0.0003836000000000, 0.0004156900000000 ] - [ -0.0000572900000000, 0.0003822400000000, 0.0004170200000000 ] - [ -0.0000241300000000, 0.0004150900000000, 0.0004288900000000 ] - [ -0.0007599100000000, -0.0011831700000000, -0.0076045800000000 ] - [ 0.0012882800000000, 0.0010993300000000, -0.0005415900000000 ] - [ -0.0003422800000000, -0.0003056700000000, -0.0011673700000000 ] - [ 0.0005683200000000, 0.0019679800000000, -0.0006032800000000 ] - [ -0.0004443300000000, 0.0016486900000000, -0.0021181900000000 ] - [ 0.0003786400000000, 0.0000988800000000, -0.0009859900000000 ] - [ 0.0012559900000000, -0.0017291800000000, -0.0011474000000000 ] - [ 0.0005476200000000, -0.0019508800000000, -0.0016232500000000 ] - [ -0.0003086700000000, 0.0001576400000000, 0.0004282400000000 ] - [ -0.0004007400000000, 0.0001665300000000, 0.0004015400000000 ] - [ -0.0004019800000000, 0.0001756100000000, 0.0004652900000000 ] - [ -0.0003269800000000, 0.0001179800000000, 0.0004047000000000 ] - [ -0.0003473500000000, -0.0006568100000000, 0.0005851600000000 ] - [ -0.0003065800000000, 0.0001393300000000, 0.0002641200000000 ] - [ -0.0005799200000000, 0.0005676200000000, 0.0004670400000000 ] - [ -0.0001735100000000, 0.0003407600000000, 0.0003412500000000 ] - [ 0.0005621100000000, 0.0000096900000000, 0.0003328500000000 ] - [ -0.0001705900000000, 0.0002542600000000, -0.0002199300000000 ] - [ 0.0006973600000000, -0.0001355600000000, 0.0005512700000000 ] - [ 0.0003485600000000, -0.0008527700000000, 0.0010179200000000 ] - [ 0.0003452000000000, -0.0001692900000000, 0.0004156900000000 ] - [ 0.0003715400000000, -0.0001866500000000, 0.0004288900000000 ] - [ 0.0003596800000000, -0.0001415000000000, 0.0004170200000000 ] - [ 0.0003541500000000, -0.0001161100000000, 0.0004324400000000 ] - [ 0.0003079100000000, -0.0016653500000000, -0.0005415900000000 ] - [ 0.0014201600000000, -0.0014761700000000, -0.0006032800000000 ] - [ -0.0000935800000000, 0.0004492600000000, -0.0011673700000000 ] - [ -0.0006447100000000, 0.0012496900000000, -0.0076045800000000 ] - [ 0.0008695200000000, 0.0019523100000000, -0.0011474000000000 ] - [ -0.0002749600000000, 0.0002784700000000, -0.0009859900000000 ] - [ 0.0014157000000000, 0.0014497000000000, -0.0016232500000000 ] - [ -0.0012056400000000, -0.0012091500000000, -0.0021181900000000 ] - [ 0.0000489100000000, -0.0004359300000000, 0.0004652900000000 ] - [ 0.0000561500000000, -0.0004303100000000, 0.0004015400000000 ] - [ 0.0000613100000000, -0.0003421600000000, 0.0004047000000000 ] - [ 0.0000178200000000, -0.0003461300000000, 0.0004282400000000 ] - [ -0.0002016100000000, -0.0007860300000000, 0.0004670400000000 ] - [ 0.0000326300000000, -0.0003351700000000, 0.0002641200000000 ] - [ -0.0002083500000000, -0.0003206500000000, 0.0003412500000000 ] - [ 0.0007424900000000, 0.0000275900000000, 0.0005851600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0401858100000000 ] - [ -0.0001251400000000, -0.0006183300000000, 0.0010581300000000 ] - [ 0.0005980600000000, 0.0002007900000000, 0.0010581300000000 ] - [ -0.0004729200000000, 0.0004175400000000, 0.0010581300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005183900000000 ] - [ 0.0000277100000000, -0.0000863300000000, -0.0003405500000000 ] - [ 0.0000609000000000, 0.0000671600000000, -0.0003405500000000 ] - [ -0.0000886200000000, 0.0000191600000000, -0.0003405500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005223500000000 ] - [ 0.0000086400000000, 0.0000290800000000, -0.0003415100000000 ] - [ -0.0000295000000000, -0.0000070600000000, -0.0003415100000000 ] - [ 0.0000208600000000, -0.0000220200000000, -0.0003415100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0108523300000000 ] - [ -0.0000455800000000, -0.0004363300000000, -0.0000257600000000 ] - [ 0.0004006600000000, 0.0001786900000000, -0.0000257600000000 ] - [ -0.0003550800000000, 0.0002576400000000, -0.0000257600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003882000000000 ] - [ -0.0000005500000000, -0.0000148300000000, -0.0003706100000000 ] - [ 0.0000131200000000, 0.0000069400000000, -0.0003706100000000 ] - [ -0.0000125700000000, 0.0000078900000000, -0.0003706100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0110619500000000 ] - [ -0.0000432600000000, -0.0002325500000000, -0.0000261700000000 ] - [ 0.0002230200000000, 0.0000788100000000, -0.0000261700000000 ] - [ -0.0001797600000000, 0.0001537400000000, -0.0000261700000000 ] - [ 0.0022046300000000, -0.0046334600000000, -0.0011511600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015097500000000 ] - [ -0.0051150100000000, 0.0004074600000000, -0.0011511600000000 ] - [ 0.0029103800000000, 0.0042260000000000, -0.0011511600000000 ] - [ 0.0000314800000000, 0.0000359600000000, -0.0009341800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008165400000000 ] - [ 0.0000154100000000, -0.0000452500000000, -0.0009341800000000 ] - [ -0.0000468900000000, 0.0000092800000000, -0.0009341800000000 ] - [ 0.0001810700000000, 0.0024839000000000, -0.0008653000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005543100000000 ] - [ 0.0020605800000000, -0.0013987600000000, -0.0008653000000000 ] - [ -0.0022416600000000, -0.0010851400000000, -0.0008653000000000 ] - [ 0.0024157300000000, 0.0039038200000000, 0.0076373400000000 ] - [ -0.0045886800000000, 0.0001401700000000, 0.0076373400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033954800000000 ] - [ 0.0021729500000000, -0.0040439900000000, 0.0076373400000000 ] - [ -0.0008906000000000, -0.0003473900000000, -0.0008152000000000 ] - [ 0.0007461400000000, -0.0005975900000000, -0.0008152000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010604700000000 ] - [ 0.0001444500000000, 0.0009449700000000, -0.0008152000000000 ] - [ 0.0001793100000000, 0.0000675900000000, -0.0009443300000000 ] - [ -0.0001481900000000, 0.0001214900000000, -0.0009443300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007841700000000 ] - [ -0.0000311200000000, -0.0001890800000000, -0.0009443300000000 ]- atom: 97 displacement: [ 0.0100000000000000, -0.0000000000555900, 0.0000000000000000 ] forces: - [ 0.1833037800000000, -0.0383006200000000, 0.1003737300000000 ] - [ -0.0086907000000000, 0.0010355300000000, -0.0020835200000000 ] - [ -0.0015539300000000, 0.0023997100000000, -0.0002211500000000 ] - [ -0.0006082300000000, -0.0013139700000000, -0.0008106200000000 ] - [ 0.0019502200000000, 0.0002632800000000, 0.0021048800000000 ] - [ -0.0024328900000000, -0.0001558900000000, -0.0023766600000000 ] - [ 0.0004950900000000, 0.0005268200000000, -0.0003754400000000 ] - [ 0.0005906900000000, 0.0004767300000000, 0.0006525000000000 ] - [ 0.0008380000000000, 0.0001992300000000, -0.0000197700000000 ] - [ -0.0007894400000000, 0.0001987100000000, -0.0003943000000000 ] - [ 0.0005581300000000, 0.0002412100000000, 0.0003448300000000 ] - [ -0.0001998000000000, -0.0002807400000000, -0.0003609600000000 ] - [ -0.0061753600000000, 0.0014906800000000, 0.0019441000000000 ] - [ 0.0015265900000000, -0.0008094200000000, 0.0050770600000000 ] - [ 0.0038863300000000, -0.0050107700000000, -0.0057435300000000 ] - [ -0.0017075200000000, 0.0011645600000000, 0.0007202300000000 ] - [ -0.0003114600000000, -0.0002296100000000, -0.0001555200000000 ] - [ 0.0000952100000000, -0.0000797000000000, -0.0001252600000000 ] - [ -0.0004336400000000, -0.0003403100000000, 0.0001236500000000 ] - [ 0.0001198300000000, 0.0000259300000000, -0.0002668800000000 ] - [ -0.0026709300000000, 0.0002649000000000, 0.0016868700000000 ] - [ 0.0034550300000000, -0.0016376800000000, -0.0019098700000000 ] - [ 0.0000500300000000, -0.0017258200000000, 0.0019265000000000 ] - [ -0.0008534700000000, 0.0006798800000000, -0.0003052700000000 ] - [ 0.0009856200000000, 0.0052267100000000, -0.0006520000000000 ] - [ -0.0031008900000000, -0.0031281400000000, -0.0012684400000000 ] - [ 0.0096572800000000, 0.0048611400000000, 0.0051863700000000 ] - [ -0.0021289400000000, -0.0010637100000000, -0.0008889700000000 ] - [ -0.0000467900000000, 0.0000944100000000, -0.0002512500000000 ] - [ -0.0000787300000000, 0.0003304100000000, 0.0000924100000000 ] - [ -0.0000520900000000, 0.0001992700000000, -0.0000967000000000 ] - [ -0.0000564400000000, 0.0001614000000000, -0.0001247100000000 ] - [ 0.0003689600000000, 0.0016301100000000, 0.0016020400000000 ] - [ -0.0039535600000000, -0.0044035600000000, -0.0062554000000000 ] - [ 0.0037701600000000, 0.0048010400000000, -0.0012269200000000 ] - [ -0.0009786100000000, -0.0001612100000000, 0.0000968500000000 ] - [ 0.0455999900000000, -0.0486512900000000, -0.0347891400000000 ] - [ -0.0040350600000000, 0.0015698500000000, 0.0014441100000000 ] - [ -0.0006786300000000, 0.0071262900000000, 0.0009315300000000 ] - [ -0.0017443400000000, -0.0034929700000000, -0.0007979400000000 ] - [ 0.0018060300000000, -0.0004178100000000, -0.0012468300000000 ] - [ -0.0021724300000000, 0.0007359800000000, 0.0013096200000000 ] - [ -0.0003051900000000, 0.0012839100000000, 0.0006006700000000 ] - [ -0.0001735800000000, -0.0009413800000000, -0.0006750800000000 ] - [ 0.0002284800000000, -0.0000190800000000, -0.0001259300000000 ] - [ -0.0006655600000000, 0.0001747800000000, -0.0002756400000000 ] - [ -0.0003055000000000, 0.0005422300000000, 0.0002587700000000 ] - [ -0.0001338200000000, -0.0005246400000000, -0.0004125400000000 ] - [ 0.0014951900000000, 0.0090089000000000, -0.0104866200000000 ] - [ -0.0057923400000000, -0.0024859700000000, 0.0060439000000000 ] - [ -0.0000235200000000, 0.0017145700000000, -0.0009549400000000 ] - [ 0.0006121100000000, -0.0004188600000000, -0.0001194900000000 ] - [ 0.0003689800000000, -0.0001800000000000, -0.0000863000000000 ] - [ -0.0000265700000000, 0.0001003200000000, -0.0001793900000000 ] - [ -0.0000904300000000, 0.0001398600000000, -0.0002429500000000 ] - [ 0.0005043100000000, -0.0001718500000000, 0.0000856200000000 ] - [ -0.0013537700000000, 0.0017578900000000, 0.0028205000000000 ] - [ -0.0021377400000000, 0.0001210000000000, -0.0038500900000000 ] - [ 0.0012970900000000, -0.0032215000000000, 0.0042133000000000 ] - [ 0.0004071900000000, 0.0000292700000000, -0.0000718700000000 ] - [ 0.1103314200000000, 0.0803991800000000, -0.0707524600000000 ] - [ -0.0065725500000000, -0.0009565100000000, 0.0007571200000000 ] - [ 0.0003719200000000, 0.0025107100000000, -0.0008935000000000 ] - [ 0.0008314900000000, -0.0033866200000000, 0.0008919000000000 ] - [ 0.0014903200000000, -0.0005207000000000, -0.0011685500000000 ] - [ -0.0009103400000000, -0.0002024200000000, 0.0007492500000000 ] - [ -0.0003670900000000, 0.0024415600000000, -0.0022754600000000 ] - [ 0.0000751700000000, -0.0018436900000000, 0.0014732700000000 ] - [ 0.0005433700000000, 0.0000524500000000, -0.0001621100000000 ] - [ -0.0002523700000000, -0.0001058900000000, -0.0002367600000000 ] - [ 0.0001557200000000, -0.0002181000000000, 0.0003316700000000 ] - [ -0.0000497600000000, -0.0006159600000000, -0.0001704000000000 ] - [ -0.0015315900000000, -0.0020079500000000, -0.0021992300000000 ] - [ 0.0013891800000000, 0.0006699400000000, -0.0000135400000000 ] - [ 0.0053227600000000, -0.0049079600000000, 0.0051073300000000 ] - [ 0.0043719100000000, 0.0024918700000000, -0.0029413400000000 ] - [ -0.0028825900000000, 0.0007706800000000, -0.0001883300000000 ] - [ 0.0016965700000000, -0.0006409400000000, -0.0000046300000000 ] - [ 0.0008071400000000, -0.0014973800000000, -0.0020570000000000 ] - [ 0.0009397100000000, 0.0028440900000000, 0.0022468800000000 ] - [ -0.0001859500000000, 0.0000309600000000, -0.0000332000000000 ] - [ 0.0002204000000000, 0.0000504800000000, -0.0000013500000000 ] - [ -0.0000388800000000, -0.0001365100000000, -0.0000175700000000 ] - [ 0.0000320500000000, 0.0000744400000000, 0.0000446900000000 ] - [ -0.0047226400000000, -0.0015313400000000, 0.0021487000000000 ] - [ 0.0014641900000000, -0.0002164600000000, -0.0000121900000000 ] - [ 0.0127255100000000, -0.0111007000000000, -0.0046217300000000 ] - [ 0.0124152400000000, 0.0088889500000000, 0.0024420000000000 ] - [ -0.0004511400000000, -0.0000883000000000, -0.0000326700000000 ] - [ 0.0005015400000000, 0.0000553900000000, -0.0000026100000000 ] - [ 0.0000938900000000, -0.0002320000000000, -0.0001491400000000 ] - [ -0.0000530000000000, 0.0003127100000000, 0.0001754600000000 ] - [ -0.0010219800000000, 0.0003480600000000, 0.0001401200000000 ] - [ 0.0015820200000000, 0.0004526600000000, 0.0000001500000000 ] - [ -0.0002505300000000, -0.0008739600000000, 0.0007456800000000 ] - [ 0.0004156000000000, 0.0004027800000000, -0.0008951100000000 ] - [ -0.3837713600000000, -0.0029211300000000, 0.0050291100000000 ] - [ 0.0148551200000000, -0.0000756500000000, 0.0005417900000000 ] - [ 0.0021501400000000, -0.0072394400000000, -0.0013853000000000 ] - [ 0.0022776300000000, 0.0073148600000000, 0.0016945500000000 ] - [ -0.0030949100000000, 0.0007436700000000, 0.0003098900000000 ] - [ 0.0029195100000000, -0.0009857900000000, 0.0001229600000000 ] - [ -0.0008609900000000, -0.0021086400000000, 0.0011939600000000 ] - [ 0.0000662200000000, 0.0017197600000000, -0.0003909300000000 ] - [ -0.0030956500000000, -0.0007393100000000, 0.0003147700000000 ] - [ 0.0029214600000000, -0.0000807100000000, 0.0010180500000000 ] - [ -0.0008449000000000, -0.0011880800000000, -0.0009235700000000 ] - [ 0.0000585200000000, 0.0026342500000000, 0.0008255900000000 ] - [ 0.0094221100000000, -0.0078787600000000, -0.0078187400000000 ] - [ 0.0101926800000000, 0.0163091700000000, 0.0190683800000000 ] - [ -0.0110666500000000, 0.0047258500000000, -0.0102728000000000 ] - [ 0.0016708100000000, -0.0003940000000000, 0.0002849800000000 ] - [ 0.0095224000000000, -0.0167656500000000, 0.0118885700000000 ] - [ 0.0101563500000000, 0.0073994700000000, -0.0123372800000000 ] - [ -0.0111000300000000, -0.0040075600000000, 0.0014681700000000 ] - [ 0.0016719000000000, 0.0004140800000000, 0.0002986400000000 ] - [ 0.0000668300000000, 0.0003906100000000, 0.0003573600000000 ] - [ -0.0001773000000000, -0.0002508200000000, 0.0004204100000000 ] - [ 0.0005003900000000, -0.0001412000000000, 0.0001473000000000 ] - [ -0.0004354100000000, 0.0000015400000000, 0.0003066800000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000555900, 0.0000000000000000 ] forces: - [ -0.1925320700000000, 0.0410588700000000, -0.1072166000000000 ] - [ 0.0088748400000000, -0.0007211800000000, 0.0019052500000000 ] - [ 0.0018363700000000, -0.0021169900000000, 0.0000431700000000 ] - [ 0.0008833200000000, 0.0016272200000000, 0.0006391400000000 ] - [ -0.0016867100000000, 0.0000381700000000, -0.0023073800000000 ] - [ 0.0026889100000000, 0.0004578800000000, 0.0021681700000000 ] - [ -0.0002282900000000, -0.0002213400000000, 0.0001754500000000 ] - [ -0.0003273700000000, -0.0001718400000000, -0.0008530700000000 ] - [ -0.0005753100000000, 0.0001018300000000, -0.0001855600000000 ] - [ 0.0010512200000000, 0.0001037700000000, 0.0001914200000000 ] - [ -0.0002990800000000, 0.0000617000000000, -0.0005487200000000 ] - [ 0.0004639100000000, 0.0005810100000000, 0.0001540900000000 ] - [ 0.0058837100000000, -0.0017907600000000, -0.0021311300000000 ] - [ -0.0018946000000000, 0.0004184100000000, -0.0051949100000000 ] - [ -0.0041344600000000, 0.0046699400000000, 0.0055358800000000 ] - [ 0.0014432000000000, -0.0014804600000000, -0.0009137000000000 ] - [ 0.0000499400000000, -0.0000715400000000, -0.0000501100000000 ] - [ -0.0003574300000000, -0.0002211700000000, -0.0000803100000000 ] - [ 0.0001707800000000, 0.0000372700000000, -0.0003282900000000 ] - [ -0.0003818700000000, -0.0003279700000000, 0.0000616500000000 ] - [ 0.0024232400000000, -0.0005649400000000, -0.0018885500000000 ] - [ -0.0037291600000000, 0.0013184700000000, 0.0016845800000000 ] - [ -0.0002890000000000, 0.0014355200000000, -0.0021531900000000 ] - [ 0.0005819800000000, -0.0009837000000000, 0.0001173700000000 ] - [ -0.0010939400000000, -0.0048089700000000, 0.0004662600000000 ] - [ 0.0029711500000000, 0.0035371000000000, 0.0010813700000000 ] - [ -0.0098471700000000, -0.0044749200000000, -0.0053755500000000 ] - [ 0.0019831400000000, 0.0014311300000000, 0.0006890500000000 ] - [ -0.0000838200000000, 0.0002856100000000, 0.0000471600000000 ] - [ -0.0000518100000000, 0.0000505300000000, -0.0002949900000000 ] - [ -0.0000783500000000, 0.0001793900000000, -0.0001081400000000 ] - [ -0.0000736300000000, 0.0002174600000000, -0.0000786300000000 ] - [ -0.0004767000000000, -0.0012506100000000, -0.0018010100000000 ] - [ 0.0037774500000000, 0.0047383300000000, 0.0060097400000000 ] - [ -0.0039254500000000, -0.0044298200000000, 0.0010054800000000 ] - [ 0.0008496000000000, 0.0005393300000000, -0.0002834200000000 ] - [ -0.0464523400000000, 0.0483644500000000, 0.0342506700000000 ] - [ 0.0036254900000000, -0.0014770200000000, -0.0016123800000000 ] - [ 0.0002800700000000, -0.0071037300000000, -0.0011004000000000 ] - [ 0.0013588400000000, 0.0035577100000000, 0.0006181900000000 ] - [ -0.0021936800000000, 0.0004872100000000, 0.0010362700000000 ] - [ 0.0017751800000000, -0.0006638000000000, -0.0015157700000000 ] - [ -0.0000929100000000, -0.0012046600000000, -0.0007944500000000 ] - [ -0.0002227100000000, 0.0010109700000000, 0.0004749900000000 ] - [ -0.0006209000000000, 0.0000876500000000, -0.0000789800000000 ] - [ 0.0002692200000000, -0.0001000400000000, 0.0000755000000000 ] - [ -0.0000912300000000, -0.0004699900000000, -0.0004623000000000 ] - [ -0.0002569500000000, 0.0005927200000000, 0.0002073500000000 ] - [ -0.0008200300000000, -0.0089741500000000, 0.0103467800000000 ] - [ 0.0062339600000000, 0.0024811400000000, -0.0063532500000000 ] - [ 0.0004288300000000, -0.0017797000000000, 0.0007711300000000 ] - [ -0.0002064700000000, 0.0003374700000000, -0.0000621800000000 ] - [ 0.0000251400000000, 0.0001091100000000, -0.0001192400000000 ] - [ 0.0004194600000000, -0.0001700400000000, -0.0000254100000000 ] - [ 0.0004838400000000, -0.0002103200000000, 0.0000390700000000 ] - [ -0.0001090600000000, 0.0000991700000000, -0.0002881600000000 ] - [ 0.0017619300000000, -0.0018234800000000, -0.0030058000000000 ] - [ 0.0025035000000000, -0.0001780800000000, 0.0036332000000000 ] - [ -0.0009250800000000, 0.0032171800000000, -0.0044756700000000 ] - [ -0.0000076400000000, -0.0001123700000000, -0.0001140500000000 ] - [ -0.1082218100000000, -0.0771187500000000, 0.0677116200000000 ] - [ 0.0066914300000000, 0.0005575100000000, -0.0009227700000000 ] - [ -0.0002380600000000, -0.0028858500000000, 0.0007137100000000 ] - [ -0.0007096100000000, 0.0029997800000000, -0.0010642500000000 ] - [ -0.0013490500000000, 0.0001323300000000, 0.0009613600000000 ] - [ 0.0010420400000000, -0.0001854700000000, -0.0009507900000000 ] - [ 0.0004974300000000, -0.0027975800000000, 0.0020568200000000 ] - [ 0.0000555800000000, 0.0014694800000000, -0.0016756200000000 ] - [ -0.0004106100000000, -0.0004326500000000, -0.0000427800000000 ] - [ 0.0003810800000000, -0.0002738700000000, 0.0000373800000000 ] - [ -0.0000289500000000, -0.0001604200000000, -0.0005342900000000 ] - [ 0.0001839600000000, 0.0002376100000000, -0.0000343400000000 ] - [ 0.0015410200000000, 0.0020489600000000, 0.0022057300000000 ] - [ -0.0013877400000000, -0.0006842700000000, -0.0000137400000000 ] - [ -0.0053212000000000, 0.0048945400000000, -0.0051362100000000 ] - [ -0.0043896600000000, -0.0024580500000000, 0.0028986700000000 ] - [ 0.0028794800000000, -0.0007791700000000, 0.0001809200000000 ] - [ -0.0016945400000000, 0.0006319500000000, -0.0000040300000000 ] - [ -0.0008058700000000, 0.0015084600000000, 0.0020554400000000 ] - [ -0.0009311200000000, -0.0028154700000000, -0.0022357900000000 ] - [ 0.0001841100000000, -0.0000328300000000, 0.0000298900000000 ] - [ -0.0002213400000000, -0.0000534200000000, -0.0000017200000000 ] - [ 0.0000385600000000, 0.0001348200000000, 0.0000120200000000 ] - [ -0.0000343900000000, -0.0000754100000000, -0.0000488200000000 ] - [ 0.0047293100000000, 0.0015909900000000, -0.0022026300000000 ] - [ -0.0014609500000000, 0.0002052700000000, -0.0000126200000000 ] - [ -0.0128702900000000, 0.0112330000000000, 0.0046209400000000 ] - [ -0.0122937400000000, -0.0087363600000000, -0.0024504500000000 ] - [ 0.0004516900000000, 0.0000886300000000, 0.0000280200000000 ] - [ -0.0004980800000000, -0.0000544700000000, -0.0000027400000000 ] - [ -0.0000922700000000, 0.0002348200000000, 0.0001450900000000 ] - [ 0.0000542000000000, -0.0003087800000000, -0.0001796500000000 ] - [ 0.0010206300000000, -0.0003417100000000, -0.0001475900000000 ] - [ -0.0015797300000000, -0.0004586700000000, -0.0000008300000000 ] - [ 0.0002580900000000, 0.0008740100000000, -0.0007492900000000 ] - [ -0.0004201800000000, -0.0003968700000000, 0.0008875200000000 ] - [ 0.3914838700000000, -0.0029201400000000, 0.0051181300000000 ] - [ -0.0148037300000000, 0.0000678500000000, 0.0000433000000000 ] - [ -0.0021671400000000, 0.0072478300000000, 0.0019472400000000 ] - [ -0.0022881900000000, -0.0073162500000000, -0.0011417900000000 ] - [ 0.0030875500000000, -0.0007382600000000, 0.0003094300000000 ] - [ -0.0029103700000000, 0.0009901000000000, 0.0004985400000000 ] - [ 0.0008501400000000, 0.0020916900000000, -0.0005772100000000 ] - [ -0.0000670500000000, -0.0017232800000000, 0.0010030900000000 ] - [ 0.0030881900000000, 0.0007423100000000, 0.0003143300000000 ] - [ -0.0029091700000000, 0.0000731900000000, -0.0004123400000000 ] - [ 0.0008656200000000, 0.0011897700000000, 0.0015375900000000 ] - [ -0.0000747800000000, -0.0026310100000000, -0.0002062800000000 ] - [ -0.0095092200000000, 0.0078302000000000, 0.0083816900000000 ] - [ -0.0100933000000000, -0.0162434200000000, -0.0184205800000000 ] - [ 0.0111203200000000, -0.0048698400000000, 0.0110136700000000 ] - [ -0.0016718600000000, 0.0004155800000000, 0.0002845000000000 ] - [ -0.0094095300000000, 0.0165702200000000, -0.0111436000000000 ] - [ -0.0101294300000000, -0.0075276400000000, 0.0130426900000000 ] - [ 0.0110879600000000, 0.0040238200000000, -0.0008825000000000 ] - [ -0.0016715400000000, -0.0003951800000000, 0.0002979000000000 ] - [ -0.0000697600000000, -0.0003917100000000, 0.0002590500000000 ] - [ 0.0001776700000000, 0.0002480300000000, 0.0001954500000000 ] - [ -0.0005001300000000, 0.0001426000000000, 0.0004700500000000 ] - [ 0.0004313900000000, 0.0000013400000000, 0.0003064400000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0943079400000000, -0.0211579500000000, 0.0972998700000000 ] - [ 0.0030144100000000, -0.0002288100000000, 0.0037090500000000 ] - [ 0.0013481900000000, -0.0018066400000000, 0.0020406200000000 ] - [ 0.0005431500000000, 0.0011267900000000, 0.0026481900000000 ] - [ 0.0002798000000000, -0.0000770200000000, -0.0030369500000000 ] - [ -0.0011991100000000, -0.0002099600000000, -0.0019505800000000 ] - [ 0.0005065500000000, 0.0005279900000000, -0.0004935700000000 ] - [ -0.0010400000000000, -0.0004936700000000, -0.0019070200000000 ] - [ -0.0008666200000000, -0.0000427300000000, -0.0023641400000000 ] - [ -0.0001727700000000, 0.0000133800000000, -0.0016945700000000 ] - [ -0.0005453900000000, -0.0001583300000000, -0.0015656900000000 ] - [ -0.0002391300000000, -0.0002186600000000, -0.0016273200000000 ] - [ -0.0043825500000000, 0.0013512700000000, 0.0027120500000000 ] - [ 0.0099736100000000, 0.0014143900000000, -0.0052039000000000 ] - [ -0.0044908200000000, -0.0021646100000000, 0.0046338500000000 ] - [ -0.0000306600000000, -0.0008295500000000, 0.0012482500000000 ] - [ 0.0003316000000000, 0.0000462200000000, -0.0016629400000000 ] - [ 0.0006998600000000, 0.0002620300000000, -0.0021255800000000 ] - [ 0.0003778100000000, 0.0000184700000000, -0.0018349000000000 ] - [ 0.0004327500000000, 0.0000709900000000, -0.0015778400000000 ] - [ 0.0027347000000000, -0.0007740700000000, -0.0026399900000000 ] - [ -0.0023162900000000, -0.0015726100000000, -0.0022194900000000 ] - [ 0.0013412400000000, 0.0002847900000000, -0.0009863200000000 ] - [ -0.0003722400000000, 0.0001449200000000, -0.0001448800000000 ] - [ 0.0003708000000000, 0.0049714700000000, 0.0046338500000000 ] - [ 0.0033615100000000, 0.0031197600000000, 0.0027120500000000 ] - [ -0.0037619100000000, -0.0093446000000000, -0.0052039000000000 ] - [ -0.0007030800000000, 0.0004413300000000, 0.0012482500000000 ] - [ -0.0001729100000000, -0.0003364300000000, -0.0018349000000000 ] - [ -0.0001257700000000, -0.0003102800000000, -0.0016629400000000 ] - [ -0.0001230100000000, -0.0007371100000000, -0.0021255800000000 ] - [ -0.0001549000000000, -0.0004102700000000, -0.0015778400000000 ] - [ -0.0004239900000000, -0.0013039400000000, -0.0009863200000000 ] - [ -0.0020377100000000, -0.0019812800000000, -0.0026399900000000 ] - [ -0.0002037700000000, 0.0027922700000000, -0.0022194900000000 ] - [ 0.0003116200000000, 0.0002499100000000, -0.0001448800000000 ] - [ -0.0288306400000000, 0.0922520500000000, 0.0972998700000000 ] - [ -0.0012474000000000, -0.0000930100000000, 0.0026481900000000 ] - [ -0.0013090500000000, 0.0027249600000000, 0.0037090500000000 ] - [ 0.0008905000000000, 0.0020708800000000, 0.0020406200000000 ] - [ -0.0000732000000000, 0.0002808200000000, -0.0030369500000000 ] - [ 0.0009475300000000, -0.0006538300000000, -0.0019070200000000 ] - [ 0.0007813800000000, -0.0009334800000000, -0.0019505800000000 ] - [ -0.0007105200000000, 0.0001746900000000, -0.0004935700000000 ] - [ 0.0004703200000000, -0.0007291500000000, -0.0023641400000000 ] - [ 0.0003089300000000, -0.0000977700000000, -0.0016273200000000 ] - [ 0.0000748000000000, -0.0001563200000000, -0.0016945700000000 ] - [ 0.0004098100000000, -0.0003931500000000, -0.0015656900000000 ] - [ -0.0062117000000000, 0.0079302100000000, -0.0052039000000000 ] - [ 0.0041200200000000, -0.0028068600000000, 0.0046338500000000 ] - [ 0.0010210400000000, -0.0044710300000000, 0.0027120500000000 ] - [ 0.0007337400000000, 0.0003882200000000, 0.0012482500000000 ] - [ -0.0005768500000000, 0.0004750800000000, -0.0021255800000000 ] - [ -0.0002049000000000, 0.0003179600000000, -0.0018349000000000 ] - [ -0.0002058300000000, 0.0002640600000000, -0.0016629400000000 ] - [ -0.0002778500000000, 0.0003392800000000, -0.0015778400000000 ] - [ 0.0025200600000000, -0.0012196600000000, -0.0022194900000000 ] - [ -0.0009172500000000, 0.0010191500000000, -0.0009863200000000 ] - [ -0.0006969900000000, 0.0027553600000000, -0.0026399900000000 ] - [ 0.0000606200000000, -0.0003948300000000, -0.0001448800000000 ] - [ -0.0654773000000000, -0.0710940900000000, 0.0972998700000000 ] - [ -0.0022386900000000, -0.0002642400000000, 0.0020406200000000 ] - [ 0.0007042500000000, -0.0010337800000000, 0.0026481900000000 ] - [ -0.0017053600000000, -0.0024961500000000, 0.0037090500000000 ] - [ -0.0002066000000000, -0.0002038000000000, -0.0030369500000000 ] - [ 0.0002039800000000, -0.0007026700000000, -0.0004935700000000 ] - [ 0.0000924700000000, 0.0011475000000000, -0.0019070200000000 ] - [ 0.0004177300000000, 0.0011434400000000, -0.0019505800000000 ] - [ 0.0003963100000000, 0.0007718800000000, -0.0023641400000000 ] - [ 0.0001355800000000, 0.0005514800000000, -0.0015656900000000 ] - [ -0.0000698000000000, 0.0003164200000000, -0.0016273200000000 ] - [ 0.0000979700000000, 0.0001429400000000, -0.0016945700000000 ] - [ -0.0005793300000000, 0.0029783500000000, 0.0014624100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012220600000000 ] - [ 0.0028689900000000, -0.0009874600000000, 0.0014624100000000 ] - [ -0.0022896600000000, -0.0019908900000000, 0.0014624100000000 ] - [ 0.0008434900000000, -0.0023760400000000, 0.0011602400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008473900000000 ] - [ -0.0024794500000000, 0.0004575300000000, 0.0011602400000000 ] - [ 0.0016359600000000, 0.0019185000000000, 0.0011602400000000 ] - [ 0.0000368700000000, 0.0000887600000000, 0.0012241600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011072800000000 ] - [ 0.0000584300000000, -0.0000763100000000, 0.0012241600000000 ] - [ -0.0000953000000000, -0.0000124500000000, 0.0012241600000000 ] - [ 0.0015769500000000, 0.0006133300000000, -0.0073740700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031172000000000 ] - [ -0.0002573100000000, -0.0016723400000000, -0.0073740700000000 ] - [ -0.0013196400000000, 0.0010590100000000, -0.0073740700000000 ] - [ -0.0000078300000000, -0.0004579300000000, 0.0012339400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010712400000000 ] - [ -0.0003926700000000, 0.0002357400000000, 0.0012339400000000 ] - [ 0.0004005000000000, 0.0002221900000000, 0.0012339400000000 ] - [ -0.0001140000000000, 0.0006996200000000, 0.0011073500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013503400000000 ] - [ 0.0006628900000000, -0.0002510800000000, 0.0011073500000000 ] - [ -0.0005488900000000, -0.0004485400000000, 0.0011073500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3088187900000000 ] - [ 0.0002551500000000, 0.0017888700000000, -0.0087453400000000 ] - [ -0.0016767800000000, -0.0006734700000000, -0.0087453400000000 ] - [ 0.0014216400000000, -0.0011154000000000, -0.0087453400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0078447100000000 ] - [ 0.0007168600000000, 0.0010105900000000, 0.0033800300000000 ] - [ -0.0012336300000000, 0.0001155200000000, 0.0033800300000000 ] - [ 0.0005167700000000, -0.0011261100000000, 0.0033800300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0078083400000000 ] - [ -0.0001869400000000, -0.0009165400000000, 0.0033856000000000 ] - [ 0.0008872100000000, 0.0002963800000000, 0.0033856000000000 ] - [ -0.0007002800000000, 0.0006201600000000, 0.0033856000000000 ] - [ -0.0115106200000000, 0.0079747900000000, 0.0071962400000000 ] - [ 0.0126616800000000, 0.0059811000000000, 0.0071962400000000 ] - [ -0.0011510600000000, -0.0139558800000000, 0.0071962400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004980200000000 ] - [ 0.0081305600000000, -0.0170260200000000, 0.0071689200000000 ] - [ -0.0188102400000000, 0.0014717300000000, 0.0071689200000000 ] - [ 0.0106796800000000, 0.0155542800000000, 0.0071689200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005111300000000 ] - [ -0.0000457000000000, -0.0001604800000000, 0.0043902000000000 ] - [ -0.0001161300000000, 0.0001198200000000, 0.0043902000000000 ] - [ 0.0001618300000000, 0.0000406600000000, 0.0043902000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036003000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0975286000000000, 0.0221547000000000, -0.0988001400000000 ] - [ -0.0027477400000000, 0.0005319800000000, -0.0038931600000000 ] - [ -0.0010759700000000, 0.0020866800000000, -0.0022251300000000 ] - [ -0.0002896100000000, -0.0008168400000000, -0.0028385700000000 ] - [ -0.0000102500000000, 0.0003828500000000, 0.0028239500000000 ] - [ 0.0014591600000000, 0.0005168400000000, 0.0017540400000000 ] - [ -0.0002417000000000, -0.0002172900000000, 0.0003016500000000 ] - [ 0.0013014800000000, 0.0008008200000000, 0.0017110100000000 ] - [ 0.0011335400000000, 0.0003485400000000, 0.0021706900000000 ] - [ 0.0004315600000000, 0.0002927600000000, 0.0014951500000000 ] - [ 0.0008074100000000, 0.0004650400000000, 0.0013650800000000 ] - [ 0.0005012800000000, 0.0005242400000000, 0.0014273400000000 ] - [ 0.0041069200000000, -0.0016520600000000, -0.0028995400000000 ] - [ -0.0102140100000000, -0.0018058100000000, 0.0050724500000000 ] - [ 0.0042170100000000, 0.0018510700000000, -0.0048065800000000 ] - [ -0.0002298600000000, 0.0005179300000000, -0.0014335400000000 ] - [ -0.0005966500000000, -0.0003521700000000, 0.0014670500000000 ] - [ -0.0009584500000000, -0.0005663000000000, 0.0019240600000000 ] - [ -0.0006403900000000, -0.0003283500000000, 0.0016364800000000 ] - [ -0.0006943700000000, -0.0003782300000000, 0.0013800300000000 ] - [ -0.0029759900000000, 0.0004674000000000, 0.0024077900000000 ] - [ 0.0020993100000000, 0.0012855800000000, 0.0020154700000000 ] - [ -0.0016004600000000, -0.0005964900000000, 0.0007733600000000 ] - [ 0.0001119700000000, -0.0004517000000000, -0.0000556300000000 ] - [ -0.0005054300000000, -0.0045775800000000, -0.0048065800000000 ] - [ -0.0034841900000000, -0.0027306700000000, -0.0028995400000000 ] - [ 0.0035431200000000, 0.0097485000000000, 0.0050724500000000 ] - [ 0.0005634700000000, -0.0000599000000000, -0.0014335400000000 ] - [ 0.0000358400000000, 0.0007187700000000, 0.0016364800000000 ] - [ -0.0000066600000000, 0.0006927900000000, 0.0014670500000000 ] - [ -0.0000112100000000, 0.0011132000000000, 0.0019240600000000 ] - [ 0.0000196300000000, 0.0007904600000000, 0.0013800300000000 ] - [ 0.0002836500000000, 0.0016842900000000, 0.0007733600000000 ] - [ 0.0018927700000000, 0.0023435800000000, 0.0024077900000000 ] - [ 0.0000636900000000, -0.0024608400000000, 0.0020154700000000 ] - [ -0.0004471700000000, 0.0001288800000000, -0.0000556300000000 ] - [ 0.0295777700000000, -0.0955395900000000, -0.0988001400000000 ] - [ 0.0008522100000000, 0.0001576100000000, -0.0028385700000000 ] - [ 0.0009131600000000, -0.0026456000000000, -0.0038931600000000 ] - [ -0.0012691300000000, -0.0019751600000000, -0.0022251300000000 ] - [ -0.0003264400000000, -0.0002003000000000, 0.0028239500000000 ] - [ -0.0013442700000000, 0.0007267000000000, 0.0017110100000000 ] - [ -0.0011771800000000, 0.0010052500000000, 0.0017540400000000 ] - [ 0.0003090300000000, -0.0001006700000000, 0.0003016500000000 ] - [ -0.0008686100000000, 0.0008074000000000, 0.0021706900000000 ] - [ -0.0007046400000000, 0.0001720000000000, 0.0014273400000000 ] - [ -0.0004693100000000, 0.0002273600000000, 0.0014951500000000 ] - [ -0.0008064400000000, 0.0004667100000000, 0.0013650800000000 ] - [ 0.0066708800000000, -0.0079426800000000, 0.0050724500000000 ] - [ -0.0037115800000000, 0.0027265100000000, -0.0048065800000000 ] - [ -0.0006227400000000, 0.0043827300000000, -0.0028995400000000 ] - [ -0.0003336100000000, -0.0004580300000000, -0.0014335400000000 ] - [ 0.0009696600000000, -0.0005468900000000, 0.0019240600000000 ] - [ 0.0006045500000000, -0.0003904200000000, 0.0016364800000000 ] - [ 0.0006033100000000, -0.0003406300000000, 0.0014670500000000 ] - [ 0.0006747400000000, -0.0004122300000000, 0.0013800300000000 ] - [ -0.0021630000000000, 0.0011752700000000, 0.0020154700000000 ] - [ 0.0013168100000000, -0.0010878000000000, 0.0007733600000000 ] - [ 0.0010832200000000, -0.0028109800000000, 0.0024077900000000 ] - [ 0.0003352000000000, 0.0003228200000000, -0.0000556300000000 ] - [ 0.0679508300000000, 0.0733848900000000, -0.0988001400000000 ] - [ 0.0023451000000000, -0.0001115200000000, -0.0022251300000000 ] - [ -0.0005626000000000, 0.0006592300000000, -0.0028385700000000 ] - [ 0.0018345800000000, 0.0021136200000000, -0.0038931600000000 ] - [ 0.0003366800000000, -0.0001825500000000, 0.0028239500000000 ] - [ -0.0000673300000000, 0.0003179600000000, 0.0003016500000000 ] - [ 0.0000427900000000, -0.0015275200000000, 0.0017110100000000 ] - [ -0.0002819800000000, -0.0015220900000000, 0.0017540400000000 ] - [ -0.0002649200000000, -0.0011559400000000, 0.0021706900000000 ] - [ -0.0000009600000000, -0.0009317600000000, 0.0013650800000000 ] - [ 0.0002033700000000, -0.0006962400000000, 0.0014273400000000 ] - [ 0.0000377500000000, -0.0005201200000000, 0.0014951500000000 ] - [ 0.0005920800000000, -0.0029957100000000, -0.0014485400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012119100000000 ] - [ -0.0028904000000000, 0.0009851000000000, -0.0014485400000000 ] - [ 0.0022983200000000, 0.0020106100000000, -0.0014485400000000 ] - [ -0.0008372300000000, 0.0023597000000000, -0.0011679500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008548200000000 ] - [ 0.0024621700000000, -0.0004547900000000, -0.0011679500000000 ] - [ -0.0016249500000000, -0.0019049100000000, -0.0011679500000000 ] - [ -0.0000370100000000, -0.0000912200000000, -0.0012329300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011150400000000 ] - [ -0.0000604900000000, 0.0000776600000000, -0.0012329300000000 ] - [ 0.0000975000000000, 0.0000135600000000, -0.0012329300000000 ] - [ -0.0015734900000000, -0.0005752700000000, 0.0073255200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030900800000000 ] - [ 0.0002885500000000, 0.0016503200000000, 0.0073255200000000 ] - [ 0.0012849400000000, -0.0010750500000000, 0.0073255200000000 ] - [ 0.0000069600000000, 0.0004534100000000, -0.0012424500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010839700000000 ] - [ 0.0003891800000000, -0.0002327400000000, -0.0012424500000000 ] - [ -0.0003961500000000, -0.0002206700000000, -0.0012424500000000 ] - [ 0.0001157600000000, -0.0007040600000000, -0.0011153000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013566300000000 ] - [ -0.0006676100000000, 0.0002517800000000, -0.0011153000000000 ] - [ 0.0005518600000000, 0.0004522800000000, -0.0011153000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3128257000000000 ] - [ -0.0002426500000000, -0.0017713300000000, 0.0093020300000000 ] - [ 0.0016553500000000, 0.0006755200000000, 0.0093020300000000 ] - [ -0.0014126900000000, 0.0010958100000000, 0.0093020300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0072048300000000 ] - [ -0.0007131200000000, -0.0010058700000000, -0.0027809000000000 ] - [ 0.0012276700000000, -0.0001146400000000, -0.0027809000000000 ] - [ -0.0005145500000000, 0.0011205200000000, -0.0027809000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0072404400000000 ] - [ 0.0001895100000000, 0.0009108300000000, -0.0027763000000000 ] - [ -0.0008835600000000, -0.0002913000000000, -0.0027763000000000 ] - [ 0.0006940500000000, -0.0006195400000000, -0.0027763000000000 ] - [ 0.0115183800000000, -0.0080353100000000, -0.0064908800000000 ] - [ -0.0127179700000000, -0.0059575600000000, -0.0064908800000000 ] - [ 0.0011995900000000, 0.0139928600000000, -0.0064908800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011091200000000 ] - [ -0.0080708800000000, 0.0169080100000000, -0.0065184200000000 ] - [ 0.0186782000000000, -0.0014644200000000, -0.0065184200000000 ] - [ -0.0106073200000000, -0.0154435900000000, -0.0065184200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010960200000000 ] - [ 0.0000534000000000, 0.0001554100000000, -0.0037869900000000 ] - [ 0.0001078900000000, -0.0001239500000000, -0.0037869900000000 ] - [ -0.0001612900000000, -0.0000314600000000, -0.0037869900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029977200000000 ]