# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3fdde072-d267-4d20-b6d6-7a0a74f54d9e/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 TbBi2BrO4 / P4/mmm (123) / materials id 549475](https://mdr.nims.go.jp/datasets/1e892ffe-b5d7-4847-94d1-cf12b91d82fb) ## 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: "P4/mmm" number: 123 Hall_symbol: "-P 4 2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.873228469999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.873228469999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.091972400000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.151007740000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.848992260000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.151007740000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.848992260000000 ] mass: 15.999400 - symbol: Bi # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.273768740000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.726231260000000 ] mass: 208.980400 - symbol: Br # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Tb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.258182549195194, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.258182549195194, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.109987135464688 ] # c*unit_cell: lattice: - [ 3.873228470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.873228470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.091972400000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.151007740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.848992260000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.151007740000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.848992260000000 ] mass: 15.999400 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.273768740000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.726231260000000 ] mass: 208.980400 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 8supercell: lattice: - [ 11.619685409999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.619685409999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.183944799999999 ] # c points: - symbol: O # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.075503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.075503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.075503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.075503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.075503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.075503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.075503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.075503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.075503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.575503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.575503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.575503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.575503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.575503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.575503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.575503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.575503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.575503870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.424496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.424496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.424496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.424496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.424496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.424496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.833333333333333, 0.424496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.333333333333333, 0.833333333333333, 0.424496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 27 coordinates: [ 0.666666666666667, 0.833333333333333, 0.424496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.924496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.924496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.924496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.924496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.924496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.924496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.924496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.924496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.924496130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.075503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.075503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.075503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.075503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.075503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.075503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.075503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.075503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.075503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.575503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.575503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.575503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.575503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.575503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.575503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.575503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.575503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.575503870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.424496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.424496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.424496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.424496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.424496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.424496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.424496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.424496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.424496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.924496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.924496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.924496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.924496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.924496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 69 coordinates: [ 0.833333333333333, 0.333333333333333, 0.924496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 70 coordinates: [ 0.166666666666667, 0.666666666666667, 0.924496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 71 coordinates: [ 0.500000000000000, 0.666666666666667, 0.924496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.924496130000000 ] mass: 15.999400 reduced_to: 55 - symbol: Bi # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.136884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.136884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.136884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.136884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.136884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.136884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.136884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.136884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.136884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.636884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.636884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.636884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.636884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.636884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.636884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.636884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.636884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.636884370000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.363115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.363115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.363115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.363115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.363115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.363115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.363115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.363115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.363115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.863115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.863115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.863115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.863115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.863115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.863115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.863115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.863115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.863115630000000 ] mass: 208.980400 reduced_to: 91 - symbol: Br # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Tb # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 136 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 137 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 138 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 139 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 140 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 141 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 142 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 143 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 144 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 158.925350 reduced_to: 127born_effective_charge:- # 1 (O) - [ -2.171862810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.879927310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.281034280000000 ]- # 2 (O) - [ -3.879927310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.171862810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.281034280000000 ]- # 3 (O) - [ -3.879927310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.171862810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.281034280000000 ]- # 4 (O) - [ -2.171862810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.879927310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.281034280000000 ]- # 5 (Bi) - [ 5.177135580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.177135580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.706604760000000 ]- # 6 (Bi) - [ 5.177135580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.177135580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.706604760000000 ]- # 7 (Br) - [ -1.996656420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.996656420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.779822090000000 ]- # 8 (Tb) - [ 3.745965490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.745965490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.490749670000000 ]dielectric_constant: - [ 6.560829810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.560829810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.695291700000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0874642100000000, 0.0000000000000000, 0.0028029400000000 ] - [ 0.0034265000000000, 0.0000000000000000, 0.0030891800000000 ] - [ 0.0034087100000000, 0.0000000000000000, 0.0005019500000000 ] - [ -0.0010354500000000, -0.0000235500000000, 0.0018158300000000 ] - [ 0.0014141200000000, 0.0016953800000000, 0.0016219100000000 ] - [ 0.0014148700000000, -0.0016874600000000, 0.0019489700000000 ] - [ -0.0010354500000000, 0.0000235500000000, 0.0018158300000000 ] - [ 0.0014141200000000, -0.0016953800000000, 0.0016219100000000 ] - [ 0.0014148700000000, 0.0016874600000000, 0.0019489700000000 ] - [ -0.0000478300000000, 0.0000000000000000, 0.0017817200000000 ] - [ 0.0000279600000000, 0.0000000000000000, 0.0017842900000000 ] - [ 0.0000287700000000, 0.0000000000000000, 0.0017805700000000 ] - [ -0.0000300300000000, 0.0000000700000000, 0.0017820700000000 ] - [ 0.0000165500000000, 0.0000008600000000, 0.0017814900000000 ] - [ 0.0000168100000000, -0.0000005400000000, 0.0017830100000000 ] - [ -0.0000300300000000, -0.0000000700000000, 0.0017820700000000 ] - [ 0.0000165500000000, -0.0000008600000000, 0.0017814900000000 ] - [ 0.0000168100000000, 0.0000005400000000, 0.0017830100000000 ] - [ -0.0001404400000000, -0.0001079000000000, -0.0018449900000000 ] - [ -0.0001424200000000, 0.0001082500000000, -0.0017264000000000 ] - [ 0.0003531700000000, 0.0000001800000000, -0.0017858100000000 ] - [ -0.0000225400000000, 0.0000000000000000, -0.0017438700000000 ] - [ -0.0000236000000000, 0.0000000000000000, -0.0018287300000000 ] - [ 0.0000056100000000, 0.0000000000000000, -0.0017871700000000 ] - [ -0.0001404400000000, 0.0001079000000000, -0.0018449900000000 ] - [ -0.0001424200000000, -0.0001082500000000, -0.0017264000000000 ] - [ 0.0003531700000000, -0.0000001800000000, -0.0017858100000000 ] - [ -0.0007730700000000, -0.0020807800000000, 0.0007034900000000 ] - [ -0.0007752500000000, 0.0021082400000000, -0.0042789300000000 ] - [ 0.0016404800000000, 0.0000042100000000, -0.0017825400000000 ] - [ -0.0002692700000000, 0.0000000000000000, -0.0008604400000000 ] - [ -0.0002704900000000, 0.0000000000000000, -0.0027067600000000 ] - [ 0.0006329100000000, 0.0000000000000000, -0.0017841000000000 ] - [ -0.0007730700000000, 0.0020807800000000, 0.0007034900000000 ] - [ -0.0007752500000000, -0.0021082400000000, -0.0042789300000000 ] - [ 0.0016404800000000, -0.0000042100000000, -0.0017825400000000 ] - [ 0.0080421100000000, -0.0137296600000000, -0.0005203700000000 ] - [ 0.0081028200000000, 0.0139033000000000, 0.0040897300000000 ] - [ 0.0024699300000000, 0.0000028000000000, 0.0017874800000000 ] - [ -0.0005421600000000, 0.0000000000000000, 0.0012608700000000 ] - [ -0.0005588700000000, 0.0000000000000000, 0.0023140000000000 ] - [ 0.0014563400000000, 0.0000000000000000, 0.0017886100000000 ] - [ 0.0080421100000000, 0.0137296600000000, -0.0005203700000000 ] - [ 0.0081028200000000, -0.0139033000000000, 0.0040897300000000 ] - [ 0.0024699300000000, -0.0000028000000000, 0.0017874800000000 ] - [ -0.0000242300000000, -0.0000084600000000, 0.0017620100000000 ] - [ -0.0000243000000000, 0.0000088900000000, 0.0018027800000000 ] - [ 0.0000496800000000, 0.0000002900000000, 0.0017830500000000 ] - [ -0.0000222600000000, 0.0000000000000000, 0.0017630500000000 ] - [ -0.0000225300000000, 0.0000000000000000, 0.0018007900000000 ] - [ 0.0000460600000000, 0.0000000000000000, 0.0017824400000000 ] - [ -0.0000242300000000, 0.0000084600000000, 0.0017620100000000 ] - [ -0.0000243000000000, -0.0000088900000000, 0.0018027800000000 ] - [ 0.0000496800000000, -0.0000002900000000, 0.0017830500000000 ] - [ -0.0002177900000000, 0.0000000000000000, -0.0017859900000000 ] - [ 0.0001460200000000, 0.0000000000000000, -0.0016248600000000 ] - [ 0.0001465700000000, 0.0000000000000000, -0.0019467400000000 ] - [ -0.0000325700000000, 0.0000003200000000, -0.0017864600000000 ] - [ 0.0000075900000000, 0.0001626300000000, -0.0017235600000000 ] - [ 0.0000085800000000, -0.0001600900000000, -0.0018496700000000 ] - [ -0.0000325700000000, -0.0000003200000000, -0.0017864600000000 ] - [ 0.0000075900000000, -0.0001626300000000, -0.0017235600000000 ] - [ 0.0000085800000000, 0.0001600900000000, -0.0018496700000000 ] - [ -0.0057395100000000, 0.0000000000000000, -0.0017699600000000 ] - [ 0.0074249200000000, 0.0000000000000000, -0.0071159600000000 ] - [ 0.0073486400000000, 0.0000000000000000, 0.0035021300000000 ] - [ -0.0010693800000000, 0.0000042000000000, -0.0017766700000000 ] - [ 0.0005623200000000, 0.0003814000000000, -0.0017199300000000 ] - [ 0.0005633900000000, -0.0003752300000000, -0.0018435900000000 ] - [ -0.0010693800000000, -0.0000042000000000, -0.0017766700000000 ] - [ 0.0005623200000000, -0.0003814000000000, -0.0017199300000000 ] - [ 0.0005633900000000, 0.0003752300000000, -0.0018435900000000 ] - [ 0.0134062200000000, -0.0000156500000000, -0.0045462400000000 ] - [ -0.0050853700000000, -0.0012640600000000, -0.0063034700000000 ] - [ -0.0050881800000000, 0.0012463400000000, -0.0026154600000000 ] - [ 0.0009547100000000, 0.0000000000000000, -0.0044508300000000 ] - [ -0.0004484300000000, 0.0000000000000000, -0.0051029600000000 ] - [ -0.0004557600000000, 0.0000000000000000, -0.0038162300000000 ] - [ 0.0134062200000000, 0.0000156500000000, -0.0045462400000000 ] - [ -0.0050853700000000, 0.0012640600000000, -0.0063034700000000 ] - [ -0.0050881800000000, -0.0012463400000000, -0.0026154600000000 ] - [ 0.0001555000000000, -0.0000012600000000, -0.0044531800000000 ] - [ -0.0000813900000000, 0.0000039800000000, -0.0043766200000000 ] - [ -0.0000821200000000, -0.0000058500000000, -0.0045303800000000 ] - [ 0.0001601200000000, 0.0000000000000000, -0.0044535400000000 ] - [ -0.0000801700000000, 0.0000000000000000, -0.0044217000000000 ] - [ -0.0000799200000000, 0.0000000000000000, -0.0044855900000000 ] - [ 0.0001555000000000, 0.0000012600000000, -0.0044531800000000 ] - [ -0.0000813900000000, -0.0000039800000000, -0.0043766200000000 ] - [ -0.0000821200000000, 0.0000058500000000, -0.0045303800000000 ] - [ 0.0007225800000000, -0.0000013000000000, 0.0044601400000000 ] - [ -0.0004126600000000, -0.0003805800000000, 0.0040369400000000 ] - [ -0.0004167600000000, 0.0003766800000000, 0.0048776300000000 ] - [ 0.0001280000000000, 0.0000000000000000, 0.0044591600000000 ] - [ -0.0000379100000000, 0.0000000000000000, 0.0045674600000000 ] - [ -0.0000430100000000, 0.0000000000000000, 0.0043515000000000 ] - [ 0.0007225800000000, 0.0000013000000000, 0.0044601400000000 ] - [ -0.0004126600000000, 0.0003805800000000, 0.0040369400000000 ] - [ -0.0004167600000000, -0.0003766800000000, 0.0048776300000000 ] - [ 0.0028473600000000, -0.0000060000000000, 0.0044608800000000 ] - [ -0.0013314600000000, -0.0019580000000000, 0.0053639600000000 ] - [ -0.0013270000000000, 0.0019398500000000, 0.0035588800000000 ] - [ 0.0009645100000000, 0.0000000000000000, 0.0044564700000000 ] - [ -0.0004723700000000, 0.0000000000000000, 0.0047363000000000 ] - [ -0.0004744500000000, 0.0000000000000000, 0.0041779200000000 ] - [ 0.0028473600000000, 0.0000060000000000, 0.0044608800000000 ] - [ -0.0013314600000000, 0.0019580000000000, 0.0053639600000000 ] - [ -0.0013270000000000, -0.0019398500000000, 0.0035588800000000 ] - [ 0.0004302200000000, 0.0000000000000000, -0.0017520100000000 ] - [ 0.0004291600000000, 0.0000000000000000, 0.0017586500000000 ] - [ 0.0007951000000000, 0.0000000000000000, 0.0000016600000000 ] - [ -0.0003951700000000, 0.0001451400000000, 0.0000560500000000 ] - [ -0.0004083500000000, -0.0001521800000000, -0.0000669800000000 ] - [ 0.0004763000000000, 0.0000009500000000, 0.0000009100000000 ] - [ -0.0003951700000000, -0.0001451400000000, 0.0000560500000000 ] - [ -0.0004083500000000, 0.0001521800000000, -0.0000669800000000 ] - [ 0.0004763000000000, -0.0000009500000000, 0.0000009100000000 ] - [ -0.0001634500000000, 0.0000000000000000, 0.0000834000000000 ] - [ -0.0001633600000000, 0.0000000000000000, -0.0000874200000000 ] - [ 0.0004000500000000, 0.0000000000000000, -0.0000025300000000 ] - [ -0.0001311900000000, -0.0000530900000000, 0.0001276000000000 ] - [ -0.0001314800000000, 0.0000549100000000, -0.0001299700000000 ] - [ 0.0002663400000000, 0.0000007500000000, -0.0000010400000000 ] - [ -0.0001311900000000, 0.0000530900000000, 0.0001276000000000 ] - [ -0.0001314800000000, -0.0000549100000000, -0.0001299700000000 ] - [ 0.0002663400000000, -0.0000007500000000, -0.0000010400000000 ] - [ 0.0126575400000000, 0.0000000000000000, 0.0009878500000000 ] - [ 0.0136249300000000, 0.0000000000000000, -0.0018668200000000 ] - [ -0.0043531800000000, 0.0000000000000000, -0.0000067900000000 ] - [ 0.0007836800000000, 0.0025898600000000, -0.0015474900000000 ] - [ 0.0008004600000000, -0.0026006700000000, 0.0015220700000000 ] - [ -0.0015206800000000, -0.0000015000000000, -0.0000036400000000 ] - [ 0.0007836800000000, -0.0025898600000000, -0.0015474900000000 ] - [ 0.0008004600000000, 0.0026006700000000, 0.0015220700000000 ] - [ -0.0015206800000000, 0.0000015000000000, -0.0000036400000000 ] - [ 0.0000673300000000, 0.0000000000000000, 0.0001383900000000 ] - [ 0.0000704000000000, 0.0000000000000000, -0.0001312100000000 ] - [ -0.0001342400000000, 0.0000000000000000, 0.0000031000000000 ] - [ 0.0000279600000000, 0.0000384300000000, 0.0000332500000000 ] - [ 0.0000285600000000, -0.0000402700000000, -0.0000225100000000 ] - [ -0.0000553300000000, -0.0000009200000000, 0.0000046400000000 ] - [ 0.0000279600000000, -0.0000384300000000, 0.0000332500000000 ] - [ 0.0000285600000000, 0.0000402700000000, -0.0000225100000000 ] - [ -0.0000553300000000, 0.0000009200000000, 0.0000046400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1174025200000000, 0.0000667300000000 ] - [ -0.0000095000000000, -0.0043032700000000, 0.0017726200000000 ] - [ 0.0000095000000000, -0.0043032700000000, 0.0017726200000000 ] - [ 0.0000000000000000, 0.0091510600000000, -0.0043616200000000 ] - [ 0.0016920300000000, 0.0034453900000000, 0.0024392300000000 ] - [ -0.0016920300000000, 0.0034453900000000, 0.0024392300000000 ] - [ 0.0000000000000000, 0.0091654100000000, 0.0079213800000000 ] - [ -0.0016914400000000, 0.0034342500000000, 0.0011242700000000 ] - [ 0.0016914400000000, 0.0034342500000000, 0.0011242700000000 ] - [ 0.0000000000000000, -0.0000073600000000, 0.0017863000000000 ] - [ -0.0000002900000000, -0.0000267800000000, 0.0017866800000000 ] - [ 0.0000002900000000, -0.0000267800000000, 0.0017866800000000 ] - [ 0.0000000000000000, 0.0000042000000000, 0.0018434100000000 ] - [ 0.0000006400000000, 0.0000089100000000, 0.0018111300000000 ] - [ -0.0000006400000000, 0.0000089100000000, 0.0018111300000000 ] - [ 0.0000000000000000, 0.0000049000000000, 0.0017299500000000 ] - [ -0.0000009600000000, 0.0000094600000000, 0.0017626600000000 ] - [ 0.0000009600000000, 0.0000094600000000, 0.0017626600000000 ] - [ -0.0002613700000000, -0.0001422300000000, -0.0014839600000000 ] - [ 0.0002613700000000, -0.0001422300000000, -0.0014839600000000 ] - [ 0.0000000000000000, -0.0000234700000000, -0.0016094800000000 ] - [ -0.0000002400000000, 0.0003526100000000, -0.0017800100000000 ] - [ 0.0000002400000000, 0.0003526100000000, -0.0017800100000000 ] - [ 0.0000000000000000, 0.0000052700000000, -0.0017798300000000 ] - [ 0.0002599500000000, -0.0001407500000000, -0.0020789300000000 ] - [ -0.0002599500000000, -0.0001407500000000, -0.0020789300000000 ] - [ 0.0000000000000000, -0.0000229500000000, -0.0019546900000000 ] - [ -0.0004364500000000, -0.0007846400000000, -0.0029862400000000 ] - [ 0.0004364500000000, -0.0007846400000000, -0.0029862400000000 ] - [ 0.0000000000000000, -0.0002748300000000, -0.0018909900000000 ] - [ 0.0000007600000000, 0.0016400700000000, -0.0017858900000000 ] - [ -0.0000007600000000, 0.0016400700000000, -0.0017858900000000 ] - [ 0.0000000000000000, 0.0006322400000000, -0.0017870500000000 ] - [ 0.0004395100000000, -0.0007638900000000, -0.0005809200000000 ] - [ -0.0004395100000000, -0.0007638900000000, -0.0005809200000000 ] - [ 0.0000000000000000, -0.0002649800000000, -0.0016851900000000 ] - [ -0.0185878700000000, 0.0080928900000000, 0.0027548100000000 ] - [ 0.0185878700000000, 0.0080928900000000, 0.0027548100000000 ] - [ 0.0000000000000000, -0.0005523500000000, -0.0001053200000000 ] - [ -0.0000018000000000, 0.0024703200000000, 0.0017798900000000 ] - [ 0.0000018000000000, 0.0024703200000000, 0.0017798900000000 ] - [ 0.0000000000000000, 0.0014566700000000, 0.0017803900000000 ] - [ 0.0183685900000000, 0.0080518000000000, 0.0008258200000000 ] - [ -0.0183685900000000, 0.0080518000000000, 0.0008258200000000 ] - [ 0.0000000000000000, -0.0005484900000000, 0.0036637300000000 ] - [ 0.0000116000000000, -0.0000242300000000, 0.0018222100000000 ] - [ -0.0000116000000000, -0.0000242300000000, 0.0018222100000000 ] - [ 0.0000000000000000, -0.0000222300000000, 0.0018020000000000 ] - [ 0.0000002400000000, 0.0000495500000000, 0.0017864500000000 ] - [ -0.0000002400000000, 0.0000495500000000, 0.0017864500000000 ] - [ 0.0000000000000000, 0.0000458400000000, 0.0017870400000000 ] - [ -0.0000113500000000, -0.0000236400000000, 0.0017515900000000 ] - [ 0.0000113500000000, -0.0000236400000000, 0.0017515900000000 ] - [ 0.0000000000000000, -0.0000217700000000, 0.0017727600000000 ] - [ 0.0000000000000000, -0.0009570000000000, -0.0017805500000000 ] - [ -0.0000005700000000, -0.0005289100000000, -0.0017817600000000 ] - [ 0.0000005700000000, -0.0005289100000000, -0.0017817600000000 ] - [ 0.0000000000000000, 0.0005042900000000, -0.0016357300000000 ] - [ 0.0001613000000000, 0.0003575600000000, -0.0017990000000000 ] - [ -0.0001613000000000, 0.0003575600000000, -0.0017990000000000 ] - [ 0.0000000000000000, 0.0005054900000000, -0.0019263900000000 ] - [ -0.0001610300000000, 0.0003605500000000, -0.0017638400000000 ] - [ 0.0001610300000000, 0.0003605500000000, -0.0017638400000000 ] - [ 0.0000000000000000, -0.0067949400000000, -0.0017027500000000 ] - [ -0.0000336900000000, -0.0001218100000000, -0.0017590900000000 ] - [ 0.0000336900000000, -0.0001218100000000, -0.0017590900000000 ] - [ 0.0000000000000000, 0.0002771200000000, -0.0038832500000000 ] - [ 0.0003777100000000, 0.0003568400000000, -0.0026418100000000 ] - [ -0.0003777100000000, 0.0003568400000000, -0.0026418100000000 ] - [ 0.0000000000000000, 0.0002885800000000, 0.0003053500000000 ] - [ -0.0003790200000000, 0.0003635700000000, -0.0009343300000000 ] - [ 0.0003790200000000, 0.0003635700000000, -0.0009343300000000 ] - [ 0.0000000000000000, 0.0288202700000000, 0.0195673600000000 ] - [ -0.0067147100000000, 0.0024498800000000, -0.0066424200000000 ] - [ 0.0067147100000000, 0.0024498800000000, -0.0066424200000000 ] - [ 0.0000000000000000, -0.0110072900000000, -0.0044496200000000 ] - [ -0.0000022900000000, -0.0039797400000000, -0.0044525400000000 ] - [ 0.0000022900000000, -0.0039797400000000, -0.0044525400000000 ] - [ 0.0000000000000000, 0.0264114700000000, -0.0269030100000000 ] - [ 0.0067087500000000, 0.0024355200000000, -0.0022702300000000 ] - [ -0.0067087500000000, 0.0024355200000000, -0.0022702300000000 ] - [ 0.0000000000000000, 0.0000433000000000, -0.0044582600000000 ] - [ 0.0000040400000000, 0.0000436600000000, -0.0044357500000000 ] - [ -0.0000040400000000, 0.0000436600000000, -0.0044357500000000 ] - [ 0.0000000000000000, -0.0000856300000000, -0.0044584900000000 ] - [ 0.0000002600000000, -0.0000817600000000, -0.0044583500000000 ] - [ -0.0000002600000000, -0.0000817600000000, -0.0044583500000000 ] - [ 0.0000000000000000, 0.0000435700000000, -0.0044598100000000 ] - [ -0.0000032100000000, 0.0000429100000000, -0.0044823300000000 ] - [ 0.0000032100000000, 0.0000429100000000, -0.0044823300000000 ] - [ 0.0000000000000000, 0.0010370000000000, 0.0025823200000000 ] - [ -0.0003016700000000, 0.0007614700000000, 0.0039209500000000 ] - [ 0.0003016700000000, 0.0007614700000000, 0.0039209500000000 ] - [ 0.0000000000000000, -0.0020491000000000, 0.0044507100000000 ] - [ -0.0000029200000000, -0.0017448500000000, 0.0044499400000000 ] - [ 0.0000029200000000, -0.0017448500000000, 0.0044499400000000 ] - [ 0.0000000000000000, 0.0010300000000000, 0.0063156400000000 ] - [ 0.0003016800000000, 0.0007564600000000, 0.0049868500000000 ] - [ -0.0003016800000000, 0.0007564600000000, 0.0049868500000000 ] - [ 0.0000000000000000, 0.0010922700000000, 0.0062355800000000 ] - [ -0.0003981500000000, 0.0004692300000000, 0.0047584200000000 ] - [ 0.0003981500000000, 0.0004692300000000, 0.0047584200000000 ] - [ 0.0000000000000000, -0.0014996200000000, 0.0044554900000000 ] - [ 0.0000014600000000, -0.0009198600000000, 0.0044560400000000 ] - [ -0.0000014600000000, -0.0009198600000000, 0.0044560400000000 ] - [ 0.0000000000000000, 0.0010491600000000, 0.0026781800000000 ] - [ 0.0004039200000000, 0.0004457700000000, 0.0041468200000000 ] - [ -0.0004039200000000, 0.0004457700000000, 0.0041468200000000 ] - [ -0.0000029700000000, -0.0020473200000000, -0.0000028900000000 ] - [ 0.0000029700000000, -0.0020473200000000, -0.0000028900000000 ] - [ 0.0000000000000000, -0.0014747600000000, 0.0000011300000000 ] - [ -0.0023335200000000, 0.0026242300000000, 0.0022632600000000 ] - [ 0.0023335200000000, 0.0026242300000000, 0.0022632600000000 ] - [ 0.0000000000000000, 0.0007478400000000, 0.0005023900000000 ] - [ 0.0023216700000000, 0.0026145900000000, -0.0022537400000000 ] - [ -0.0023216700000000, 0.0026145900000000, -0.0022537400000000 ] - [ 0.0000000000000000, 0.0007470300000000, -0.0005015300000000 ] - [ 0.0000006800000000, -0.0001715500000000, 0.0000029300000000 ] - [ -0.0000006800000000, -0.0001715500000000, 0.0000029300000000 ] - [ 0.0000000000000000, -0.0001791500000000, 0.0000029200000000 ] - [ 0.0000580600000000, 0.0000398200000000, -0.0000058400000000 ] - [ -0.0000580600000000, 0.0000398200000000, -0.0000058400000000 ] - [ 0.0000000000000000, 0.0000993500000000, -0.0000794900000000 ] - [ -0.0000569000000000, 0.0000424100000000, 0.0000103000000000 ] - [ 0.0000569000000000, 0.0000424100000000, 0.0000103000000000 ] - [ 0.0000000000000000, 0.0001012000000000, 0.0000828300000000 ] - [ -0.0000360000000000, 0.0122621100000000, -0.0000034900000000 ] - [ 0.0000360000000000, 0.0122621100000000, -0.0000034900000000 ] - [ 0.0000000000000000, 0.0017509800000000, 0.0000162900000000 ] - [ 0.0017708000000000, -0.0041175500000000, 0.0042284900000000 ] - [ -0.0017708000000000, -0.0041175500000000, 0.0042284900000000 ] - [ 0.0000000000000000, -0.0008554800000000, 0.0010428800000000 ] - [ -0.0017754200000000, -0.0041210500000000, -0.0042078500000000 ] - [ 0.0017754200000000, -0.0041210500000000, -0.0042078500000000 ] - [ 0.0000000000000000, -0.0008618900000000, -0.0010202500000000 ] - [ -0.0000009100000000, 0.0002261000000000, -0.0000068000000000 ] - [ 0.0000009100000000, 0.0002261000000000, -0.0000068000000000 ] - [ 0.0000000000000000, 0.0001007800000000, -0.0000069400000000 ] - [ 0.0000824600000000, -0.0001111500000000, -0.0002191400000000 ] - [ -0.0000824600000000, -0.0001111500000000, -0.0002191400000000 ] - [ 0.0000000000000000, -0.0000464600000000, -0.0000608200000000 ] - [ -0.0000827200000000, -0.0001109900000000, 0.0002063500000000 ] - [ 0.0000827200000000, -0.0001109900000000, 0.0002063500000000 ] - [ 0.0000000000000000, -0.0000469700000000, 0.0000471100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0853079900000000 ] - [ -0.0012957300000000, 0.0000000000000000, -0.0008839600000000 ] - [ 0.0012957300000000, 0.0000000000000000, -0.0008839600000000 ] - [ 0.0000000000000000, 0.0061692200000000, -0.0064090000000000 ] - [ 0.0001591900000000, -0.0006630100000000, 0.0011911400000000 ] - [ -0.0001591900000000, -0.0006630100000000, 0.0011911400000000 ] - [ 0.0000000000000000, -0.0061692200000000, -0.0064090000000000 ] - [ 0.0001591900000000, 0.0006630100000000, 0.0011911400000000 ] - [ -0.0001591900000000, 0.0006630100000000, 0.0011911400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025164400000000 ] - [ -0.0000023100000000, 0.0000000000000000, 0.0024661000000000 ] - [ 0.0000023100000000, 0.0000000000000000, 0.0024661000000000 ] - [ 0.0000000000000000, -0.0000574100000000, 0.0024813200000000 ] - [ 0.0000000100000000, -0.0000246600000000, 0.0024753700000000 ] - [ -0.0000000100000000, -0.0000246600000000, 0.0024753700000000 ] - [ 0.0000000000000000, 0.0000574100000000, 0.0024813200000000 ] - [ 0.0000000100000000, 0.0000246600000000, 0.0024753700000000 ] - [ -0.0000000100000000, 0.0000246600000000, 0.0024753700000000 ] - [ -0.0002968800000000, 0.0000605700000000, -0.0010416400000000 ] - [ 0.0002968800000000, 0.0000605700000000, -0.0010416400000000 ] - [ 0.0000000000000000, -0.0000424100000000, -0.0011157800000000 ] - [ -0.0001713700000000, 0.0000000000000000, -0.0011209800000000 ] - [ 0.0001713700000000, 0.0000000000000000, -0.0011209800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010036600000000 ] - [ -0.0002968800000000, -0.0000605700000000, -0.0010416400000000 ] - [ 0.0002968800000000, -0.0000605700000000, -0.0010416400000000 ] - [ 0.0000000000000000, 0.0000424100000000, -0.0011157800000000 ] - [ 0.0011988600000000, -0.0024887800000000, -0.0012148100000000 ] - [ -0.0011988600000000, -0.0024887800000000, -0.0012148100000000 ] - [ 0.0000000000000000, -0.0009223900000000, -0.0024864900000000 ] - [ 0.0001007100000000, 0.0000000000000000, -0.0024803000000000 ] - [ -0.0001007100000000, 0.0000000000000000, -0.0024803000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020992100000000 ] - [ 0.0011988600000000, 0.0024887800000000, -0.0012148100000000 ] - [ -0.0011988600000000, 0.0024887800000000, -0.0012148100000000 ] - [ 0.0000000000000000, 0.0009223900000000, -0.0024864900000000 ] - [ 0.0010021700000000, -0.0023454100000000, -0.0041444000000000 ] - [ -0.0010021700000000, -0.0023454100000000, -0.0041444000000000 ] - [ 0.0000000000000000, -0.0005272300000000, 0.0011004800000000 ] - [ -0.0018873900000000, 0.0000000000000000, 0.0011019800000000 ] - [ 0.0018873900000000, 0.0000000000000000, 0.0011019800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006697600000000 ] - [ 0.0010021700000000, 0.0023454100000000, -0.0041444000000000 ] - [ -0.0010021700000000, 0.0023454100000000, -0.0041444000000000 ] - [ 0.0000000000000000, 0.0005272300000000, 0.0011004800000000 ] - [ 0.0000348200000000, -0.0000198900000000, 0.0024936100000000 ] - [ -0.0000348200000000, -0.0000198900000000, 0.0024936100000000 ] - [ 0.0000000000000000, -0.0000181500000000, 0.0024562400000000 ] - [ 0.0000137700000000, 0.0000000000000000, 0.0024581900000000 ] - [ -0.0000137700000000, 0.0000000000000000, 0.0024581900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024669100000000 ] - [ 0.0000348200000000, 0.0000198900000000, 0.0024936100000000 ] - [ -0.0000348200000000, 0.0000198900000000, 0.0024936100000000 ] - [ 0.0000000000000000, 0.0000181500000000, 0.0024562400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009206800000000 ] - [ 0.0001603300000000, 0.0000000000000000, -0.0011440000000000 ] - [ -0.0001603300000000, 0.0000000000000000, -0.0011440000000000 ] - [ 0.0000000000000000, 0.0001472400000000, -0.0010127100000000 ] - [ 0.0000617500000000, -0.0000152200000000, -0.0010795700000000 ] - [ -0.0000617500000000, -0.0000152200000000, -0.0010795700000000 ] - [ 0.0000000000000000, -0.0001472400000000, -0.0010127100000000 ] - [ 0.0000617500000000, 0.0000152200000000, -0.0010795700000000 ] - [ -0.0000617500000000, 0.0000152200000000, -0.0010795700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0212388900000000 ] - [ -0.0053036800000000, 0.0000000000000000, 0.0026369200000000 ] - [ 0.0053036800000000, 0.0000000000000000, 0.0026369200000000 ] - [ 0.0000000000000000, -0.0020889700000000, -0.0040506900000000 ] - [ 0.0000622200000000, -0.0008522100000000, -0.0026255800000000 ] - [ -0.0000622200000000, -0.0008522100000000, -0.0026255800000000 ] - [ 0.0000000000000000, 0.0020889700000000, -0.0040506900000000 ] - [ 0.0000622200000000, 0.0008522100000000, -0.0026255800000000 ] - [ -0.0000622200000000, 0.0008522100000000, -0.0026255800000000 ] - [ 0.0000000000000000, 0.0209316100000000, 0.0310940100000000 ] - [ -0.0005067500000000, 0.0007320600000000, -0.0032202400000000 ] - [ 0.0005067500000000, 0.0007320600000000, -0.0032202400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056881400000000 ] - [ -0.0011614800000000, 0.0000000000000000, -0.0036334700000000 ] - [ 0.0011614800000000, 0.0000000000000000, -0.0036334700000000 ] - [ 0.0000000000000000, -0.0209316100000000, 0.0310940100000000 ] - [ -0.0005067500000000, -0.0007320600000000, -0.0032202400000000 ] - [ 0.0005067500000000, -0.0007320600000000, -0.0032202400000000 ] - [ 0.0000000000000000, 0.0001272000000000, -0.0054202700000000 ] - [ 0.0000647800000000, 0.0001350900000000, -0.0052958600000000 ] - [ -0.0000647800000000, 0.0001350900000000, -0.0052958600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052208900000000 ] - [ 0.0000842900000000, 0.0000000000000000, -0.0052167900000000 ] - [ -0.0000842900000000, 0.0000000000000000, -0.0052167900000000 ] - [ 0.0000000000000000, -0.0001272000000000, -0.0054202700000000 ] - [ 0.0000647800000000, -0.0001350900000000, -0.0052958600000000 ] - [ -0.0000647800000000, -0.0001350900000000, -0.0052958600000000 ] - [ 0.0000000000000000, -0.0002320400000000, 0.0029368800000000 ] - [ -0.0007781200000000, -0.0000950900000000, 0.0039043700000000 ] - [ 0.0007781200000000, -0.0000950900000000, 0.0039043700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035863300000000 ] - [ -0.0006598900000000, 0.0000000000000000, 0.0037305300000000 ] - [ 0.0006598900000000, 0.0000000000000000, 0.0037305300000000 ] - [ 0.0000000000000000, 0.0002320400000000, 0.0029368800000000 ] - [ -0.0007781200000000, 0.0000950900000000, 0.0039043700000000 ] - [ 0.0007781200000000, 0.0000950900000000, 0.0039043700000000 ] - [ 0.0000000000000000, 0.0063460600000000, 0.0027697500000000 ] - [ 0.0009378000000000, 0.0020680800000000, 0.0035977800000000 ] - [ -0.0009378000000000, 0.0020680800000000, 0.0035977800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044692500000000 ] - [ -0.0000597600000000, 0.0000000000000000, 0.0044388900000000 ] - [ 0.0000597600000000, 0.0000000000000000, 0.0044388900000000 ] - [ 0.0000000000000000, -0.0063460600000000, 0.0027697500000000 ] - [ 0.0009378000000000, -0.0020680800000000, 0.0035977800000000 ] - [ -0.0009378000000000, -0.0020680800000000, 0.0035977800000000 ] - [ -0.0014591700000000, 0.0000000000000000, 0.0017214600000000 ] - [ 0.0014591700000000, 0.0000000000000000, 0.0017214600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004964500000000 ] - [ -0.0014256100000000, 0.0009116800000000, 0.0010703600000000 ] - [ 0.0014256100000000, 0.0009116800000000, 0.0010703600000000 ] - [ 0.0000000000000000, -0.0002124200000000, -0.0002944300000000 ] - [ -0.0014256100000000, -0.0009116800000000, 0.0010703600000000 ] - [ 0.0014256100000000, -0.0009116800000000, 0.0010703600000000 ] - [ 0.0000000000000000, 0.0002124200000000, -0.0002944300000000 ] - [ 0.0001710300000000, 0.0000000000000000, 0.0007068500000000 ] - [ -0.0001710300000000, 0.0000000000000000, 0.0007068500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006520900000000 ] - [ 0.0001920700000000, -0.0003618500000000, 0.0005465200000000 ] - [ -0.0001920700000000, -0.0003618500000000, 0.0005465200000000 ] - [ 0.0000000000000000, -0.0002168900000000, 0.0003633300000000 ] - [ 0.0001920700000000, 0.0003618500000000, 0.0005465200000000 ] - [ -0.0001920700000000, 0.0003618500000000, 0.0005465200000000 ] - [ 0.0000000000000000, 0.0002168900000000, 0.0003633300000000 ] - [ -0.0015696700000000, 0.0000000000000000, 0.0091720100000000 ] - [ 0.0015696700000000, 0.0000000000000000, 0.0091720100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026458500000000 ] - [ 0.0014434600000000, 0.0017474100000000, 0.0036823300000000 ] - [ -0.0014434600000000, 0.0017474100000000, 0.0036823300000000 ] - [ 0.0000000000000000, 0.0006286200000000, 0.0017178400000000 ] - [ 0.0014434600000000, -0.0017474100000000, 0.0036823300000000 ] - [ -0.0014434600000000, -0.0017474100000000, 0.0036823300000000 ] - [ 0.0000000000000000, -0.0006286200000000, 0.0017178400000000 ] - [ 0.0000708600000000, 0.0000000000000000, -0.0017640000000000 ] - [ -0.0000708600000000, 0.0000000000000000, -0.0017640000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015575200000000 ] - [ 0.0000205200000000, -0.0000184100000000, -0.0016848500000000 ] - [ -0.0000205200000000, -0.0000184100000000, -0.0016848500000000 ] - [ 0.0000000000000000, 0.0000424100000000, -0.0016045200000000 ] - [ 0.0000205200000000, 0.0000184100000000, -0.0016848500000000 ] - [ -0.0000205200000000, 0.0000184100000000, -0.0016848500000000 ] - [ 0.0000000000000000, -0.0000424100000000, -0.0016045200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0892128500000000 ] - [ 0.0012905900000000, 0.0000000000000000, 0.0044566700000000 ] - [ -0.0012905900000000, 0.0000000000000000, 0.0044566700000000 ] - [ 0.0000000000000000, -0.0061145100000000, 0.0099400500000000 ] - [ -0.0001688700000000, 0.0006525200000000, 0.0023710800000000 ] - [ 0.0001688700000000, 0.0006525200000000, 0.0023710800000000 ] - [ 0.0000000000000000, 0.0061145100000000, 0.0099400500000000 ] - [ -0.0001688700000000, -0.0006525200000000, 0.0023710800000000 ] - [ 0.0001688700000000, -0.0006525200000000, 0.0023710800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010522200000000 ] - [ 0.0000018200000000, 0.0000000000000000, 0.0011001800000000 ] - [ -0.0000018200000000, 0.0000000000000000, 0.0011001800000000 ] - [ 0.0000000000000000, 0.0000572900000000, 0.0010722800000000 ] - [ -0.0000012500000000, 0.0000246500000000, 0.0010858000000000 ] - [ 0.0000012500000000, 0.0000246500000000, 0.0010858000000000 ] - [ 0.0000000000000000, -0.0000572900000000, 0.0010722800000000 ] - [ -0.0000012500000000, -0.0000246500000000, 0.0010858000000000 ] - [ 0.0000012500000000, -0.0000246500000000, 0.0010858000000000 ] - [ 0.0002979700000000, -0.0000578200000000, -0.0025296600000000 ] - [ -0.0002979700000000, -0.0000578200000000, -0.0025296600000000 ] - [ 0.0000000000000000, 0.0000434900000000, -0.0024505100000000 ] - [ 0.0001732800000000, 0.0000000000000000, -0.0024525100000000 ] - [ -0.0001732800000000, 0.0000000000000000, -0.0024525100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025624700000000 ] - [ 0.0002979700000000, 0.0000578200000000, -0.0025296600000000 ] - [ -0.0002979700000000, 0.0000578200000000, -0.0025296600000000 ] - [ 0.0000000000000000, -0.0000434900000000, -0.0024505100000000 ] - [ -0.0012064600000000, 0.0024934300000000, -0.0023452700000000 ] - [ 0.0012064600000000, 0.0024934300000000, -0.0023452700000000 ] - [ 0.0000000000000000, 0.0009237800000000, -0.0010763800000000 ] - [ -0.0001048900000000, 0.0000000000000000, -0.0010703300000000 ] - [ 0.0001048900000000, 0.0000000000000000, -0.0010703300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014630100000000 ] - [ -0.0012064600000000, -0.0024934300000000, -0.0023452700000000 ] - [ 0.0012064600000000, -0.0024934300000000, -0.0023452700000000 ] - [ 0.0000000000000000, -0.0009237800000000, -0.0010763800000000 ] - [ -0.0009274500000000, 0.0022637200000000, 0.0077206800000000 ] - [ 0.0009274500000000, 0.0022637200000000, 0.0077206800000000 ] - [ 0.0000000000000000, 0.0005266200000000, 0.0024674900000000 ] - [ 0.0018790600000000, 0.0000000000000000, 0.0024701800000000 ] - [ -0.0018790600000000, 0.0000000000000000, 0.0024701800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028805700000000 ] - [ -0.0009274500000000, -0.0022637200000000, 0.0077206800000000 ] - [ 0.0009274500000000, -0.0022637200000000, 0.0077206800000000 ] - [ 0.0000000000000000, -0.0005266200000000, 0.0024674900000000 ] - [ -0.0000353200000000, 0.0000196500000000, 0.0010607400000000 ] - [ 0.0000353200000000, 0.0000196500000000, 0.0010607400000000 ] - [ 0.0000000000000000, 0.0000183200000000, 0.0010988200000000 ] - [ -0.0000147800000000, 0.0000000000000000, 0.0011010300000000 ] - [ 0.0000147800000000, 0.0000000000000000, 0.0011010300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010936500000000 ] - [ -0.0000353200000000, -0.0000196500000000, 0.0010607400000000 ] - [ 0.0000353200000000, -0.0000196500000000, 0.0010607400000000 ] - [ 0.0000000000000000, -0.0000183200000000, 0.0010988200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026455400000000 ] - [ -0.0001602100000000, 0.0000000000000000, -0.0024169900000000 ] - [ 0.0001602100000000, 0.0000000000000000, -0.0024169900000000 ] - [ 0.0000000000000000, -0.0001434800000000, -0.0025612900000000 ] - [ -0.0000628100000000, 0.0000197400000000, -0.0024860400000000 ] - [ 0.0000628100000000, 0.0000197400000000, -0.0024860400000000 ] - [ 0.0000000000000000, 0.0001434800000000, -0.0025612900000000 ] - [ -0.0000628100000000, -0.0000197400000000, -0.0024860400000000 ] - [ 0.0000628100000000, -0.0000197400000000, -0.0024860400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0251840600000000 ] - [ 0.0053156900000000, 0.0000000000000000, -0.0062167100000000 ] - [ -0.0053156900000000, 0.0000000000000000, -0.0062167100000000 ] - [ 0.0000000000000000, 0.0021000900000000, 0.0004951500000000 ] - [ -0.0000602000000000, 0.0008554900000000, -0.0009357800000000 ] - [ 0.0000602000000000, 0.0008554900000000, -0.0009357800000000 ] - [ 0.0000000000000000, -0.0021000900000000, 0.0004951500000000 ] - [ -0.0000602000000000, -0.0008554900000000, -0.0009357800000000 ] - [ 0.0000602000000000, -0.0008554900000000, -0.0009357800000000 ] - [ 0.0000000000000000, -0.0200131100000000, -0.0396528200000000 ] - [ 0.0005331400000000, -0.0007399100000000, -0.0056768900000000 ] - [ -0.0005331400000000, -0.0007399100000000, -0.0056768900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032466900000000 ] - [ 0.0011551200000000, 0.0000000000000000, -0.0052768700000000 ] - [ -0.0011551200000000, 0.0000000000000000, -0.0052768700000000 ] - [ 0.0000000000000000, 0.0200131100000000, -0.0396528200000000 ] - [ 0.0005331400000000, 0.0007399100000000, -0.0056768900000000 ] - [ -0.0005331400000000, 0.0007399100000000, -0.0056768900000000 ] - [ 0.0000000000000000, -0.0001302000000000, -0.0034936600000000 ] - [ -0.0000665000000000, -0.0001356200000000, -0.0036198400000000 ] - [ 0.0000665000000000, -0.0001356200000000, -0.0036198400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036952700000000 ] - [ -0.0000855300000000, 0.0000000000000000, -0.0037021300000000 ] - [ 0.0000855300000000, 0.0000000000000000, -0.0037021300000000 ] - [ 0.0000000000000000, 0.0001302000000000, -0.0034936600000000 ] - [ -0.0000665000000000, 0.0001356200000000, -0.0036198400000000 ] - [ 0.0000665000000000, 0.0001356200000000, -0.0036198400000000 ] - [ 0.0000000000000000, 0.0002291400000000, 0.0059957000000000 ] - [ 0.0007733200000000, 0.0000882200000000, 0.0050204000000000 ] - [ -0.0007733200000000, 0.0000882200000000, 0.0050204000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053550300000000 ] - [ 0.0006559600000000, 0.0000000000000000, 0.0052017200000000 ] - [ -0.0006559600000000, 0.0000000000000000, 0.0052017200000000 ] - [ 0.0000000000000000, -0.0002291400000000, 0.0059957000000000 ] - [ 0.0007733200000000, -0.0000882200000000, 0.0050204000000000 ] - [ -0.0007733200000000, -0.0000882200000000, 0.0050204000000000 ] - [ 0.0000000000000000, -0.0063823900000000, 0.0061378100000000 ] - [ -0.0009436900000000, -0.0020711900000000, 0.0053183600000000 ] - [ 0.0009436900000000, -0.0020711900000000, 0.0053183600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044470600000000 ] - [ 0.0000609900000000, 0.0000000000000000, 0.0044767900000000 ] - [ -0.0000609900000000, 0.0000000000000000, 0.0044767900000000 ] - [ 0.0000000000000000, 0.0063823900000000, 0.0061378100000000 ] - [ -0.0009436900000000, 0.0020711900000000, 0.0053183600000000 ] - [ 0.0009436900000000, 0.0020711900000000, 0.0053183600000000 ] - [ 0.0014304000000000, 0.0000000000000000, -0.0016861300000000 ] - [ -0.0014304000000000, 0.0000000000000000, -0.0016861300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004920700000000 ] - [ 0.0014318300000000, -0.0009176900000000, -0.0010765000000000 ] - [ -0.0014318300000000, -0.0009176900000000, -0.0010765000000000 ] - [ 0.0000000000000000, 0.0002118900000000, 0.0002917500000000 ] - [ 0.0014318300000000, 0.0009176900000000, -0.0010765000000000 ] - [ -0.0014318300000000, 0.0009176900000000, -0.0010765000000000 ] - [ 0.0000000000000000, -0.0002118900000000, 0.0002917500000000 ] - [ -0.0001743600000000, 0.0000000000000000, -0.0007076700000000 ] - [ 0.0001743600000000, 0.0000000000000000, -0.0007076700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006517000000000 ] - [ -0.0001944500000000, 0.0003639600000000, -0.0005473200000000 ] - [ 0.0001944500000000, 0.0003639600000000, -0.0005473200000000 ] - [ 0.0000000000000000, 0.0002177200000000, -0.0003626000000000 ] - [ -0.0001944500000000, -0.0003639600000000, -0.0005473200000000 ] - [ 0.0001944500000000, -0.0003639600000000, -0.0005473200000000 ] - [ 0.0000000000000000, -0.0002177200000000, -0.0003626000000000 ] - [ 0.0010049000000000, 0.0000000000000000, -0.0094889700000000 ] - [ -0.0010049000000000, 0.0000000000000000, -0.0094889700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026641000000000 ] - [ -0.0014292800000000, -0.0017380200000000, -0.0037059600000000 ] - [ 0.0014292800000000, -0.0017380200000000, -0.0037059600000000 ] - [ 0.0000000000000000, -0.0006336400000000, -0.0017434300000000 ] - [ -0.0014292800000000, 0.0017380200000000, -0.0037059600000000 ] - [ 0.0014292800000000, 0.0017380200000000, -0.0037059600000000 ] - [ 0.0000000000000000, 0.0006336400000000, -0.0017434300000000 ] - [ -0.0000691800000000, 0.0000000000000000, 0.0017688800000000 ] - [ 0.0000691800000000, 0.0000000000000000, 0.0017688800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015636300000000 ] - [ -0.0000200900000000, 0.0000191300000000, 0.0016868500000000 ] - [ 0.0000200900000000, 0.0000191300000000, 0.0016868500000000 ] - [ 0.0000000000000000, -0.0000427600000000, 0.0016110900000000 ] - [ -0.0000200900000000, -0.0000191300000000, 0.0016868500000000 ] - [ 0.0000200900000000, -0.0000191300000000, 0.0016868500000000 ] - [ 0.0000000000000000, 0.0000427600000000, 0.0016110900000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0134074500000000, 0.0000639000000000, 0.0018401900000000 ] - [ -0.0050939400000000, 0.0067166200000000, 0.0023125900000000 ] - [ -0.0050816200000000, -0.0067072900000000, 0.0012714900000000 ] - [ 0.0134074500000000, -0.0000639000000000, 0.0018401900000000 ] - [ -0.0050939400000000, -0.0067166200000000, 0.0023125900000000 ] - [ -0.0050816200000000, 0.0067072900000000, 0.0012714900000000 ] - [ 0.0009539200000000, 0.0000000000000000, 0.0017735700000000 ] - [ -0.0004482800000000, 0.0000000000000000, 0.0029453200000000 ] - [ -0.0004545900000000, 0.0000000000000000, 0.0006269900000000 ] - [ 0.0001561400000000, 0.0000002200000000, 0.0017832800000000 ] - [ -0.0000822400000000, -0.0000031800000000, 0.0017179800000000 ] - [ -0.0000814800000000, 0.0000034900000000, 0.0018497200000000 ] - [ 0.0001561400000000, -0.0000002200000000, 0.0017832800000000 ] - [ -0.0000822400000000, 0.0000031800000000, 0.0017179800000000 ] - [ -0.0000814800000000, -0.0000034900000000, 0.0018497200000000 ] - [ 0.0001581400000000, 0.0000000000000000, 0.0017833200000000 ] - [ -0.0000794900000000, 0.0000000000000000, 0.0016995300000000 ] - [ -0.0000787900000000, 0.0000000000000000, 0.0018687200000000 ] - [ 0.0010320200000000, 0.0000000000000000, -0.0015553400000000 ] - [ 0.0010337200000000, 0.0000000000000000, -0.0020144700000000 ] - [ -0.0020493900000000, 0.0000000000000000, -0.0017860000000000 ] - [ 0.0007608500000000, 0.0003780100000000, -0.0016932700000000 ] - [ 0.0007575700000000, -0.0003788700000000, -0.0018742300000000 ] - [ -0.0017434700000000, -0.0000007900000000, -0.0017833200000000 ] - [ 0.0007608500000000, -0.0003780100000000, -0.0016932700000000 ] - [ 0.0007575700000000, 0.0003788700000000, -0.0018742300000000 ] - [ -0.0017434700000000, 0.0000007900000000, -0.0017833200000000 ] - [ 0.0010764500000000, 0.0000000000000000, -0.0081379900000000 ] - [ 0.0010688100000000, 0.0000000000000000, 0.0045884300000000 ] - [ -0.0015005700000000, 0.0000000000000000, -0.0017801900000000 ] - [ 0.0004544000000000, 0.0019428200000000, -0.0038529500000000 ] - [ 0.0004588200000000, -0.0019539600000000, 0.0002876000000000 ] - [ -0.0009202700000000, -0.0000019300000000, -0.0017835500000000 ] - [ 0.0004544000000000, -0.0019428200000000, -0.0038529500000000 ] - [ 0.0004588200000000, 0.0019539600000000, 0.0002876000000000 ] - [ -0.0009202700000000, 0.0000019300000000, -0.0017835500000000 ] - [ 0.0263715600000000, 0.0000000000000000, 0.0214485100000000 ] - [ 0.0288593000000000, 0.0000000000000000, -0.0195162800000000 ] - [ -0.0110060300000000, 0.0000000000000000, 0.0018081100000000 ] - [ 0.0024227000000000, 0.0012559100000000, 0.0025223700000000 ] - [ 0.0024623700000000, -0.0012537200000000, 0.0010497400000000 ] - [ -0.0039799700000000, -0.0000040300000000, 0.0017822400000000 ] - [ 0.0024227000000000, -0.0012559100000000, 0.0025223700000000 ] - [ 0.0024623700000000, 0.0012537200000000, 0.0010497400000000 ] - [ -0.0039799700000000, 0.0000040300000000, 0.0017822400000000 ] - [ 0.0000420400000000, 0.0000000000000000, 0.0019111100000000 ] - [ 0.0000419600000000, 0.0000000000000000, 0.0016564300000000 ] - [ -0.0000877500000000, 0.0000000000000000, 0.0017845900000000 ] - [ 0.0000434900000000, -0.0000050200000000, 0.0019185600000000 ] - [ 0.0000434000000000, 0.0000046700000000, 0.0016482100000000 ] - [ -0.0000810800000000, -0.0000002400000000, 0.0017844000000000 ] - [ 0.0000434900000000, 0.0000050200000000, 0.0019185600000000 ] - [ 0.0000434000000000, -0.0000046700000000, 0.0016482100000000 ] - [ -0.0000810800000000, 0.0000002400000000, 0.0017844000000000 ] - [ 0.0007224000000000, -0.0000001900000000, -0.0017848700000000 ] - [ -0.0004150800000000, 0.0003032200000000, -0.0025598700000000 ] - [ -0.0004144300000000, -0.0002996700000000, -0.0010086300000000 ] - [ 0.0007224000000000, 0.0000001900000000, -0.0017848700000000 ] - [ -0.0004150800000000, -0.0003032200000000, -0.0025598700000000 ] - [ -0.0004144300000000, 0.0002996700000000, -0.0010086300000000 ] - [ 0.0001274700000000, 0.0000000000000000, -0.0017861800000000 ] - [ -0.0000421100000000, 0.0000000000000000, -0.0024407200000000 ] - [ -0.0000408700000000, 0.0000000000000000, -0.0011264900000000 ] - [ 0.0028464300000000, 0.0000019700000000, -0.0017905500000000 ] - [ -0.0013260000000000, 0.0004007400000000, -0.0008420200000000 ] - [ -0.0013319200000000, -0.0004002200000000, -0.0027254900000000 ] - [ 0.0028464300000000, -0.0000019700000000, -0.0017905500000000 ] - [ -0.0013260000000000, -0.0004007400000000, -0.0008420200000000 ] - [ -0.0013319200000000, 0.0004002200000000, -0.0027254900000000 ] - [ 0.0009657500000000, 0.0000000000000000, -0.0017864900000000 ] - [ -0.0004724300000000, 0.0000000000000000, -0.0018458700000000 ] - [ -0.0004738600000000, 0.0000000000000000, -0.0017264300000000 ] - [ -0.1279883900000000, 0.0000000000000000, -0.0028625500000000 ] - [ 0.0343602000000000, 0.0000000000000000, 0.0006925400000000 ] - [ 0.0341022000000000, 0.0000000000000000, -0.0096373000000000 ] - [ -0.0049681700000000, -0.0000475600000000, -0.0044777200000000 ] - [ 0.0022016600000000, 0.0042143200000000, -0.0042473700000000 ] - [ 0.0022139300000000, -0.0041914900000000, -0.0046670200000000 ] - [ -0.0049681700000000, 0.0000475600000000, -0.0044777200000000 ] - [ 0.0022016600000000, -0.0042143200000000, -0.0042473700000000 ] - [ 0.0022139300000000, 0.0041914900000000, -0.0046670200000000 ] - [ -0.0002639800000000, 0.0000000000000000, -0.0044548100000000 ] - [ 0.0001291000000000, 0.0000000000000000, -0.0045403700000000 ] - [ 0.0001289200000000, 0.0000000000000000, -0.0043718400000000 ] - [ -0.0002728700000000, -0.0000006400000000, -0.0044551300000000 ] - [ 0.0001375600000000, -0.0000081000000000, -0.0044825300000000 ] - [ 0.0001376300000000, 0.0000075600000000, -0.0044290400000000 ] - [ -0.0002728700000000, 0.0000006400000000, -0.0044551300000000 ] - [ 0.0001375600000000, 0.0000081000000000, -0.0044825300000000 ] - [ 0.0001376300000000, -0.0000075600000000, -0.0044290400000000 ] - [ -0.0046643100000000, 0.0000000000000000, 0.0044496800000000 ] - [ 0.0022673300000000, 0.0000000000000000, 0.0070025000000000 ] - [ 0.0022670100000000, 0.0000000000000000, 0.0019173500000000 ] - [ -0.0032630500000000, 0.0000028600000000, 0.0044555600000000 ] - [ 0.0017735700000000, 0.0009569900000000, 0.0057933600000000 ] - [ 0.0017753400000000, -0.0009539300000000, 0.0031135700000000 ] - [ -0.0032630500000000, -0.0000028600000000, 0.0044555600000000 ] - [ 0.0017735700000000, -0.0009569900000000, 0.0057933600000000 ] - [ 0.0017753400000000, 0.0009539300000000, 0.0031135700000000 ] - [ -0.0049783300000000, 0.0000000000000000, 0.0044553200000000 ] - [ 0.0023956000000000, 0.0000000000000000, 0.0034256000000000 ] - [ 0.0023940200000000, 0.0000000000000000, 0.0054877500000000 ] - [ -0.0018446200000000, -0.0000007800000000, 0.0044580100000000 ] - [ 0.0009204600000000, 0.0005597600000000, 0.0040141400000000 ] - [ 0.0009200900000000, -0.0005572600000000, 0.0048988200000000 ] - [ -0.0018446200000000, 0.0000007800000000, 0.0044580100000000 ] - [ 0.0009204600000000, -0.0005597600000000, 0.0040141400000000 ] - [ 0.0009200900000000, 0.0005572600000000, 0.0048988200000000 ] - [ 0.0011749700000000, -0.0007134700000000, 0.0015160000000000 ] - [ 0.0012291900000000, 0.0006776000000000, -0.0014841200000000 ] - [ -0.0024661300000000, 0.0000057800000000, -0.0000049300000000 ] - [ 0.0011749700000000, 0.0007134700000000, 0.0015160000000000 ] - [ 0.0012291900000000, -0.0006776000000000, -0.0014841200000000 ] - [ -0.0024661300000000, -0.0000057800000000, -0.0000049300000000 ] - [ 0.0004292900000000, 0.0000000000000000, 0.0002951700000000 ] - [ 0.0004371900000000, 0.0000000000000000, -0.0002877700000000 ] - [ -0.0008796400000000, 0.0000000000000000, 0.0000003300000000 ] - [ 0.0001815800000000, -0.0000091000000000, -0.0000793400000000 ] - [ 0.0001826500000000, 0.0000089700000000, 0.0000785900000000 ] - [ -0.0003518100000000, 0.0000003000000000, 0.0000003000000000 ] - [ 0.0001815800000000, 0.0000091000000000, -0.0000793400000000 ] - [ 0.0001826500000000, -0.0000089700000000, 0.0000785900000000 ] - [ -0.0003518100000000, -0.0000003000000000, 0.0000003000000000 ] - [ 0.0001252900000000, 0.0000000000000000, -0.0001289800000000 ] - [ 0.0001259500000000, 0.0000000000000000, 0.0001286300000000 ] - [ -0.0002574300000000, 0.0000000000000000, 0.0000001100000000 ] - [ -0.0006513500000000, 0.0159106400000000, 0.0140064300000000 ] - [ -0.0006933300000000, -0.0159841600000000, -0.0140630600000000 ] - [ 0.0051106700000000, -0.0000111200000000, -0.0000087400000000 ] - [ -0.0006513500000000, -0.0159106400000000, 0.0140064300000000 ] - [ -0.0006933300000000, 0.0159841600000000, -0.0140630600000000 ] - [ 0.0051106700000000, 0.0000111200000000, -0.0000087400000000 ] - [ -0.0006368400000000, 0.0000000000000000, 0.0002556700000000 ] - [ -0.0006444300000000, 0.0000000000000000, -0.0002391800000000 ] - [ 0.0013122900000000, 0.0000000000000000, 0.0000027400000000 ] - [ -0.0003102100000000, 0.0000507800000000, -0.0005476900000000 ] - [ -0.0003073300000000, -0.0000487900000000, 0.0005499700000000 ] - [ 0.0006104300000000, 0.0000002400000000, 0.0000000900000000 ] - [ -0.0003102100000000, -0.0000507800000000, -0.0005476900000000 ] - [ -0.0003073300000000, 0.0000487900000000, 0.0005499700000000 ] - [ 0.0006104300000000, -0.0000002400000000, 0.0000000900000000 ] - [ -0.0002734500000000, 0.0000000000000000, -0.0003201500000000 ] - [ -0.0002709300000000, 0.0000000000000000, 0.0003225300000000 ] - [ 0.0005355300000000, 0.0000000000000000, -0.0000006500000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0226249600000000, 0.0368689200000000 ] - [ 0.0018513300000000, -0.0022055400000000, 0.0030089700000000 ] - [ -0.0018513300000000, -0.0022055400000000, 0.0030089700000000 ] - [ 0.0000000000000000, -0.0226249600000000, 0.0368689200000000 ] - [ 0.0018513300000000, 0.0022055400000000, 0.0030089700000000 ] - [ -0.0018513300000000, 0.0022055400000000, 0.0030089700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005626200000000 ] - [ 0.0006462700000000, 0.0000000000000000, 0.0025909000000000 ] - [ -0.0006462700000000, 0.0000000000000000, 0.0025909000000000 ] - [ 0.0000000000000000, 0.0000005800000000, 0.0008052200000000 ] - [ -0.0000757300000000, 0.0000240900000000, 0.0009308600000000 ] - [ 0.0000757300000000, 0.0000240900000000, 0.0009308600000000 ] - [ 0.0000000000000000, -0.0000005800000000, 0.0008052200000000 ] - [ -0.0000757300000000, -0.0000240900000000, 0.0009308600000000 ] - [ 0.0000757300000000, -0.0000240900000000, 0.0009308600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010065600000000 ] - [ -0.0000294200000000, 0.0000000000000000, 0.0010189000000000 ] - [ 0.0000294200000000, 0.0000000000000000, 0.0010189000000000 ] - [ 0.0018803000000000, 0.0000000000000000, -0.0033147800000000 ] - [ -0.0018803000000000, 0.0000000000000000, -0.0033147800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026692300000000 ] - [ 0.0005368900000000, -0.0004202300000000, -0.0023350000000000 ] - [ -0.0005368900000000, -0.0004202300000000, -0.0023350000000000 ] - [ 0.0000000000000000, 0.0001090900000000, -0.0025062800000000 ] - [ 0.0005368900000000, 0.0004202300000000, -0.0023350000000000 ] - [ -0.0005368900000000, 0.0004202300000000, -0.0023350000000000 ] - [ 0.0000000000000000, -0.0001090900000000, -0.0025062800000000 ] - [ -0.0017636300000000, 0.0000000000000000, -0.0034602800000000 ] - [ 0.0017636300000000, 0.0000000000000000, -0.0034602800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017563700000000 ] - [ -0.0003066700000000, 0.0009055300000000, -0.0026344900000000 ] - [ 0.0003066700000000, 0.0009055300000000, -0.0026344900000000 ] - [ 0.0000000000000000, 0.0002801400000000, -0.0017893500000000 ] - [ -0.0003066700000000, -0.0009055300000000, -0.0026344900000000 ] - [ 0.0003066700000000, -0.0009055300000000, -0.0026344900000000 ] - [ 0.0000000000000000, -0.0002801400000000, -0.0017893500000000 ] - [ 0.0226249600000000, 0.0000000000000000, 0.0368689200000000 ] - [ -0.0226249600000000, 0.0000000000000000, 0.0368689200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005626200000000 ] - [ -0.0022055400000000, 0.0018513300000000, 0.0030089700000000 ] - [ 0.0022055400000000, 0.0018513300000000, 0.0030089700000000 ] - [ 0.0000000000000000, 0.0006462700000000, 0.0025909000000000 ] - [ -0.0022055400000000, -0.0018513300000000, 0.0030089700000000 ] - [ 0.0022055400000000, -0.0018513300000000, 0.0030089700000000 ] - [ 0.0000000000000000, -0.0006462700000000, 0.0025909000000000 ] - [ 0.0000005800000000, 0.0000000000000000, 0.0008052200000000 ] - [ -0.0000005800000000, 0.0000000000000000, 0.0008052200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010065600000000 ] - [ 0.0000240900000000, -0.0000757300000000, 0.0009308600000000 ] - [ -0.0000240900000000, -0.0000757300000000, 0.0009308600000000 ] - [ 0.0000000000000000, -0.0000294200000000, 0.0010189000000000 ] - [ 0.0000240900000000, 0.0000757300000000, 0.0009308600000000 ] - [ -0.0000240900000000, 0.0000757300000000, 0.0009308600000000 ] - [ 0.0000000000000000, 0.0000294200000000, 0.0010189000000000 ] - [ 0.0000000000000000, 0.0018803000000000, -0.0033147800000000 ] - [ -0.0004202300000000, 0.0005368900000000, -0.0023350000000000 ] - [ 0.0004202300000000, 0.0005368900000000, -0.0023350000000000 ] - [ 0.0000000000000000, -0.0018803000000000, -0.0033147800000000 ] - [ -0.0004202300000000, -0.0005368900000000, -0.0023350000000000 ] - [ 0.0004202300000000, -0.0005368900000000, -0.0023350000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026692300000000 ] - [ 0.0001090900000000, 0.0000000000000000, -0.0025062800000000 ] - [ -0.0001090900000000, 0.0000000000000000, -0.0025062800000000 ] - [ 0.0000000000000000, -0.0017636300000000, -0.0034602800000000 ] - [ 0.0009055300000000, -0.0003066700000000, -0.0026344900000000 ] - [ -0.0009055300000000, -0.0003066700000000, -0.0026344900000000 ] - [ 0.0000000000000000, 0.0017636300000000, -0.0034602800000000 ] - [ 0.0009055300000000, 0.0003066700000000, -0.0026344900000000 ] - [ -0.0009055300000000, 0.0003066700000000, -0.0026344900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017563700000000 ] - [ 0.0002801400000000, 0.0000000000000000, -0.0017893500000000 ] - [ -0.0002801400000000, 0.0000000000000000, -0.0017893500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1564066800000000 ] - [ -0.0052049200000000, 0.0000000000000000, -0.0107086800000000 ] - [ 0.0052049200000000, 0.0000000000000000, -0.0107086800000000 ] - [ 0.0000000000000000, -0.0052049200000000, -0.0107086800000000 ] - [ -0.0002138100000000, -0.0002138100000000, -0.0075316100000000 ] - [ 0.0002138100000000, -0.0002138100000000, -0.0075316100000000 ] - [ 0.0000000000000000, 0.0052049200000000, -0.0107086800000000 ] - [ -0.0002138100000000, 0.0002138100000000, -0.0075316100000000 ] - [ 0.0002138100000000, 0.0002138100000000, -0.0075316100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035085100000000 ] - [ 0.0000863700000000, 0.0000000000000000, -0.0034210500000000 ] - [ -0.0000863700000000, 0.0000000000000000, -0.0034210500000000 ] - [ 0.0000000000000000, 0.0000863700000000, -0.0034210500000000 ] - [ 0.0000301000000000, 0.0000301000000000, -0.0034870800000000 ] - [ -0.0000301000000000, 0.0000301000000000, -0.0034870800000000 ] - [ 0.0000000000000000, -0.0000863700000000, -0.0034210500000000 ] - [ 0.0000301000000000, -0.0000301000000000, -0.0034870800000000 ] - [ -0.0000301000000000, -0.0000301000000000, -0.0034870800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0124343400000000 ] - [ 0.0025574000000000, 0.0000000000000000, 0.0049011500000000 ] - [ -0.0025574000000000, 0.0000000000000000, 0.0049011500000000 ] - [ 0.0000000000000000, 0.0025574000000000, 0.0049011500000000 ] - [ 0.0013431800000000, 0.0013431800000000, 0.0047114900000000 ] - [ -0.0013431800000000, 0.0013431800000000, 0.0047114900000000 ] - [ 0.0000000000000000, -0.0025574000000000, 0.0049011500000000 ] - [ 0.0013431800000000, -0.0013431800000000, 0.0047114900000000 ] - [ -0.0013431800000000, -0.0013431800000000, 0.0047114900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0086252200000000 ] - [ -0.0010316800000000, 0.0000000000000000, 0.0056100100000000 ] - [ 0.0010316800000000, 0.0000000000000000, 0.0056100100000000 ] - [ 0.0000000000000000, -0.0010316800000000, 0.0056100100000000 ] - [ -0.0004434300000000, -0.0004434300000000, 0.0053218500000000 ] - [ 0.0004434300000000, -0.0004434300000000, 0.0053218500000000 ] - [ 0.0000000000000000, 0.0010316800000000, 0.0056100100000000 ] - [ -0.0004434300000000, 0.0004434300000000, 0.0053218500000000 ] - [ 0.0004434300000000, 0.0004434300000000, 0.0053218500000000 ] - [ 0.0014591500000000, 0.0014591500000000, -0.0001236900000000 ] - [ -0.0014591500000000, 0.0014591500000000, -0.0001236900000000 ] - [ 0.0000000000000000, -0.0007406500000000, 0.0016614100000000 ] - [ 0.0014591500000000, -0.0014591500000000, -0.0001236900000000 ] - [ -0.0014591500000000, -0.0014591500000000, -0.0001236900000000 ] - [ 0.0000000000000000, 0.0007406500000000, 0.0016614100000000 ] - [ -0.0007406500000000, 0.0000000000000000, 0.0016614100000000 ] - [ 0.0007406500000000, 0.0000000000000000, 0.0016614100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009847400000000 ] - [ -0.0000337100000000, -0.0000337100000000, -0.0006993200000000 ] - [ 0.0000337100000000, -0.0000337100000000, -0.0006993200000000 ] - [ 0.0000000000000000, -0.0000959200000000, -0.0006720200000000 ] - [ -0.0000337100000000, 0.0000337100000000, -0.0006993200000000 ] - [ 0.0000337100000000, 0.0000337100000000, -0.0006993200000000 ] - [ 0.0000000000000000, 0.0000959200000000, -0.0006720200000000 ] - [ -0.0000959200000000, 0.0000000000000000, -0.0006720200000000 ] - [ 0.0000959200000000, 0.0000000000000000, -0.0006720200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005623600000000 ] - [ 0.0079008800000000, 0.0079008800000000, 0.0078844100000000 ] - [ -0.0079008800000000, 0.0079008800000000, 0.0078844100000000 ] - [ 0.0000000000000000, 0.0006745500000000, 0.0000869800000000 ] - [ 0.0079008800000000, -0.0079008800000000, 0.0078844100000000 ] - [ -0.0079008800000000, -0.0079008800000000, 0.0078844100000000 ] - [ 0.0000000000000000, -0.0006745500000000, 0.0000869800000000 ] - [ 0.0006745500000000, 0.0000000000000000, 0.0000869800000000 ] - [ -0.0006745500000000, 0.0000000000000000, 0.0000869800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006347800000000 ] - [ -0.0004034100000000, -0.0004034100000000, 0.0023686000000000 ] - [ 0.0004034100000000, -0.0004034100000000, 0.0023686000000000 ] - [ 0.0000000000000000, -0.0000255700000000, 0.0017098400000000 ] - [ -0.0004034100000000, 0.0004034100000000, 0.0023686000000000 ] - [ 0.0004034100000000, 0.0004034100000000, 0.0023686000000000 ] - [ 0.0000000000000000, 0.0000255700000000, 0.0017098400000000 ] - [ -0.0000255700000000, 0.0000000000000000, 0.0017098400000000 ] - [ 0.0000255700000000, 0.0000000000000000, 0.0017098400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017160600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0238273100000000, -0.0338640200000000 ] - [ -0.0018370000000000, 0.0021651300000000, 0.0005659100000000 ] - [ 0.0018370000000000, 0.0021651300000000, 0.0005659100000000 ] - [ 0.0000000000000000, 0.0238273100000000, -0.0338640200000000 ] - [ -0.0018370000000000, -0.0021651300000000, 0.0005659100000000 ] - [ 0.0018370000000000, -0.0021651300000000, 0.0005659100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030126800000000 ] - [ -0.0006411800000000, 0.0000000000000000, 0.0009660000000000 ] - [ 0.0006411800000000, 0.0000000000000000, 0.0009660000000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0027416200000000 ] - [ 0.0000758900000000, -0.0000222300000000, 0.0026183800000000 ] - [ -0.0000758900000000, -0.0000222300000000, 0.0026183800000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0027416200000000 ] - [ 0.0000758900000000, 0.0000222300000000, 0.0026183800000000 ] - [ -0.0000758900000000, 0.0000222300000000, 0.0026183800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025446600000000 ] - [ 0.0000305700000000, 0.0000000000000000, 0.0025393300000000 ] - [ -0.0000305700000000, 0.0000000000000000, 0.0025393300000000 ] - [ -0.0018536700000000, 0.0000000000000000, -0.0002611600000000 ] - [ 0.0018536700000000, 0.0000000000000000, -0.0002611600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009015500000000 ] - [ -0.0005308900000000, 0.0004181200000000, -0.0012263100000000 ] - [ 0.0005308900000000, 0.0004181200000000, -0.0012263100000000 ] - [ 0.0000000000000000, -0.0001090500000000, -0.0010514700000000 ] - [ -0.0005308900000000, -0.0004181200000000, -0.0012263100000000 ] - [ 0.0005308900000000, -0.0004181200000000, -0.0012263100000000 ] - [ 0.0000000000000000, 0.0001090500000000, -0.0010514700000000 ] - [ 0.0017928000000000, 0.0000000000000000, -0.0001049000000000 ] - [ -0.0017928000000000, 0.0000000000000000, -0.0001049000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018003900000000 ] - [ 0.0003054700000000, -0.0009008000000000, -0.0009313700000000 ] - [ -0.0003054700000000, -0.0009008000000000, -0.0009313700000000 ] - [ 0.0000000000000000, -0.0002787400000000, -0.0017692600000000 ] - [ 0.0003054700000000, 0.0009008000000000, -0.0009313700000000 ] - [ -0.0003054700000000, 0.0009008000000000, -0.0009313700000000 ] - [ 0.0000000000000000, 0.0002787400000000, -0.0017692600000000 ] - [ -0.0238273100000000, 0.0000000000000000, -0.0338640200000000 ] - [ 0.0238273100000000, 0.0000000000000000, -0.0338640200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030126800000000 ] - [ 0.0021651300000000, -0.0018370000000000, 0.0005659100000000 ] - [ -0.0021651300000000, -0.0018370000000000, 0.0005659100000000 ] - [ 0.0000000000000000, -0.0006411800000000, 0.0009660000000000 ] - [ 0.0021651300000000, 0.0018370000000000, 0.0005659100000000 ] - [ -0.0021651300000000, 0.0018370000000000, 0.0005659100000000 ] - [ 0.0000000000000000, 0.0006411800000000, 0.0009660000000000 ] - [ 0.0000001200000000, 0.0000000000000000, 0.0027416200000000 ] - [ -0.0000001200000000, 0.0000000000000000, 0.0027416200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025446600000000 ] - [ -0.0000222300000000, 0.0000758900000000, 0.0026183800000000 ] - [ 0.0000222300000000, 0.0000758900000000, 0.0026183800000000 ] - [ 0.0000000000000000, 0.0000305700000000, 0.0025393300000000 ] - [ -0.0000222300000000, -0.0000758900000000, 0.0026183800000000 ] - [ 0.0000222300000000, -0.0000758900000000, 0.0026183800000000 ] - [ 0.0000000000000000, -0.0000305700000000, 0.0025393300000000 ] - [ 0.0000000000000000, -0.0018536700000000, -0.0002611600000000 ] - [ 0.0004181200000000, -0.0005308900000000, -0.0012263100000000 ] - [ -0.0004181200000000, -0.0005308900000000, -0.0012263100000000 ] - [ 0.0000000000000000, 0.0018536700000000, -0.0002611600000000 ] - [ 0.0004181200000000, 0.0005308900000000, -0.0012263100000000 ] - [ -0.0004181200000000, 0.0005308900000000, -0.0012263100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009015500000000 ] - [ -0.0001090500000000, 0.0000000000000000, -0.0010514700000000 ] - [ 0.0001090500000000, 0.0000000000000000, -0.0010514700000000 ] - [ 0.0000000000000000, 0.0017928000000000, -0.0001049000000000 ] - [ -0.0009008000000000, 0.0003054700000000, -0.0009313700000000 ] - [ 0.0009008000000000, 0.0003054700000000, -0.0009313700000000 ] - [ 0.0000000000000000, -0.0017928000000000, -0.0001049000000000 ] - [ -0.0009008000000000, -0.0003054700000000, -0.0009313700000000 ] - [ 0.0009008000000000, -0.0003054700000000, -0.0009313700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018003900000000 ] - [ -0.0002787400000000, 0.0000000000000000, -0.0017692600000000 ] - [ 0.0002787400000000, 0.0000000000000000, -0.0017692600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1498529000000000 ] - [ 0.0051253600000000, 0.0000000000000000, 0.0016855500000000 ] - [ -0.0051253600000000, 0.0000000000000000, 0.0016855500000000 ] - [ 0.0000000000000000, 0.0051253600000000, 0.0016855500000000 ] - [ 0.0002067500000000, 0.0002067500000000, -0.0014153500000000 ] - [ -0.0002067500000000, 0.0002067500000000, -0.0014153500000000 ] - [ 0.0000000000000000, -0.0051253600000000, 0.0016855500000000 ] - [ 0.0002067500000000, -0.0002067500000000, -0.0014153500000000 ] - [ -0.0002067500000000, -0.0002067500000000, -0.0014153500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053989700000000 ] - [ -0.0000841600000000, 0.0000000000000000, -0.0054874800000000 ] - [ 0.0000841600000000, 0.0000000000000000, -0.0054874800000000 ] - [ 0.0000000000000000, -0.0000841600000000, -0.0054874800000000 ] - [ -0.0000261800000000, -0.0000261800000000, -0.0054234200000000 ] - [ 0.0000261800000000, -0.0000261800000000, -0.0054234200000000 ] - [ 0.0000000000000000, 0.0000841600000000, -0.0054874800000000 ] - [ -0.0000261800000000, 0.0000261800000000, -0.0054234200000000 ] - [ 0.0000261800000000, 0.0000261800000000, -0.0054234200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034134900000000 ] - [ -0.0025304600000000, 0.0000000000000000, 0.0040157600000000 ] - [ 0.0025304600000000, 0.0000000000000000, 0.0040157600000000 ] - [ 0.0000000000000000, -0.0025304600000000, 0.0040157600000000 ] - [ -0.0013364400000000, -0.0013364400000000, 0.0042029000000000 ] - [ 0.0013364400000000, -0.0013364400000000, 0.0042029000000000 ] - [ 0.0000000000000000, 0.0025304600000000, 0.0040157600000000 ] - [ -0.0013364400000000, 0.0013364400000000, 0.0042029000000000 ] - [ 0.0013364400000000, 0.0013364400000000, 0.0042029000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002657700000000 ] - [ 0.0010330100000000, 0.0000000000000000, 0.0033204900000000 ] - [ -0.0010330100000000, 0.0000000000000000, 0.0033204900000000 ] - [ 0.0000000000000000, 0.0010330100000000, 0.0033204900000000 ] - [ 0.0004412800000000, 0.0004412800000000, 0.0036032500000000 ] - [ -0.0004412800000000, 0.0004412800000000, 0.0036032500000000 ] - [ 0.0000000000000000, -0.0010330100000000, 0.0033204900000000 ] - [ 0.0004412800000000, -0.0004412800000000, 0.0036032500000000 ] - [ -0.0004412800000000, -0.0004412800000000, 0.0036032500000000 ] - [ -0.0014462100000000, -0.0014462100000000, 0.0001285300000000 ] - [ 0.0014462100000000, -0.0014462100000000, 0.0001285300000000 ] - [ 0.0000000000000000, 0.0007415100000000, -0.0016502500000000 ] - [ -0.0014462100000000, 0.0014462100000000, 0.0001285300000000 ] - [ 0.0014462100000000, 0.0014462100000000, 0.0001285300000000 ] - [ 0.0000000000000000, -0.0007415100000000, -0.0016502500000000 ] - [ 0.0007415100000000, 0.0000000000000000, -0.0016502500000000 ] - [ -0.0007415100000000, 0.0000000000000000, -0.0016502500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009715300000000 ] - [ 0.0000336400000000, 0.0000336400000000, 0.0006926700000000 ] - [ -0.0000336400000000, 0.0000336400000000, 0.0006926700000000 ] - [ 0.0000000000000000, 0.0000971700000000, 0.0006668000000000 ] - [ 0.0000336400000000, -0.0000336400000000, 0.0006926700000000 ] - [ -0.0000336400000000, -0.0000336400000000, 0.0006926700000000 ] - [ 0.0000000000000000, -0.0000971700000000, 0.0006668000000000 ] - [ 0.0000971700000000, 0.0000000000000000, 0.0006668000000000 ] - [ -0.0000971700000000, 0.0000000000000000, 0.0006668000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005572900000000 ] - [ -0.0079465000000000, -0.0079465000000000, -0.0078512900000000 ] - [ 0.0079465000000000, -0.0079465000000000, -0.0078512900000000 ] - [ 0.0000000000000000, -0.0006708300000000, -0.0000773200000000 ] - [ -0.0079465000000000, 0.0079465000000000, -0.0078512900000000 ] - [ 0.0079465000000000, 0.0079465000000000, -0.0078512900000000 ] - [ 0.0000000000000000, 0.0006708300000000, -0.0000773200000000 ] - [ -0.0006708300000000, 0.0000000000000000, -0.0000773200000000 ] - [ 0.0006708300000000, 0.0000000000000000, -0.0000773200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006376100000000 ] - [ 0.0003987400000000, 0.0003987400000000, -0.0023478700000000 ] - [ -0.0003987400000000, 0.0003987400000000, -0.0023478700000000 ] - [ 0.0000000000000000, 0.0000263300000000, -0.0016974100000000 ] - [ 0.0003987400000000, -0.0003987400000000, -0.0023478700000000 ] - [ -0.0003987400000000, -0.0003987400000000, -0.0023478700000000 ] - [ 0.0000000000000000, -0.0000263300000000, -0.0016974100000000 ] - [ 0.0000263300000000, 0.0000000000000000, -0.0016974100000000 ] - [ -0.0000263300000000, 0.0000000000000000, -0.0016974100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016998900000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004267000000000, 0.0000000000000000, 0.0003390300000000 ] - [ 0.0007943100000000, 0.0000000000000000, 0.0017846200000000 ] - [ 0.0004328000000000, 0.0000000000000000, 0.0032237000000000 ] - [ -0.0004031500000000, 0.0023358500000000, 0.0003539600000000 ] - [ 0.0004758800000000, 0.0000025600000000, 0.0017837200000000 ] - [ -0.0004003500000000, -0.0023192300000000, 0.0032104700000000 ] - [ -0.0004031500000000, -0.0023358500000000, 0.0003539600000000 ] - [ 0.0004758800000000, -0.0000025600000000, 0.0017837200000000 ] - [ -0.0004003500000000, 0.0023192300000000, 0.0032104700000000 ] - [ -0.0001637400000000, 0.0000000000000000, 0.0019606500000000 ] - [ 0.0003999600000000, 0.0000000000000000, 0.0017844100000000 ] - [ -0.0001637000000000, 0.0000000000000000, 0.0016112500000000 ] - [ -0.0001316200000000, -0.0000578100000000, 0.0019784000000000 ] - [ 0.0002662100000000, -0.0000001500000000, 0.0017866300000000 ] - [ -0.0001312900000000, 0.0000569400000000, 0.0015911800000000 ] - [ -0.0001316200000000, 0.0000578100000000, 0.0019784000000000 ] - [ 0.0002662100000000, 0.0000001500000000, 0.0017866300000000 ] - [ -0.0001312900000000, -0.0000569400000000, 0.0015911800000000 ] - [ -0.0020478600000000, -0.0000088200000000, -0.0017970300000000 ] - [ 0.0026213300000000, -0.0001501100000000, -0.0008693700000000 ] - [ 0.0026179200000000, 0.0001480100000000, -0.0026980100000000 ] - [ -0.0014755100000000, 0.0000000000000000, -0.0017891700000000 ] - [ 0.0007471600000000, 0.0000000000000000, -0.0020003800000000 ] - [ 0.0007474600000000, 0.0000000000000000, -0.0015703300000000 ] - [ -0.0020478600000000, 0.0000088200000000, -0.0017970300000000 ] - [ 0.0026213300000000, 0.0001501100000000, -0.0008693700000000 ] - [ 0.0026179200000000, -0.0001480100000000, -0.0026980100000000 ] - [ -0.0001716400000000, -0.0000013000000000, -0.0017790600000000 ] - [ 0.0000402000000000, 0.0000535700000000, -0.0021477900000000 ] - [ 0.0000421500000000, -0.0000547200000000, -0.0014230000000000 ] - [ -0.0001793100000000, 0.0000000000000000, -0.0017815700000000 ] - [ 0.0000992800000000, 0.0000000000000000, -0.0020032200000000 ] - [ 0.0001010700000000, 0.0000000000000000, -0.0015683000000000 ] - [ -0.0001716400000000, 0.0000013000000000, -0.0017790600000000 ] - [ 0.0000402000000000, -0.0000535700000000, -0.0021477900000000 ] - [ 0.0000421500000000, 0.0000547200000000, -0.0014230000000000 ] - [ -0.0020478600000000, -0.0000088200000000, 0.0017970300000000 ] - [ 0.0026213300000000, -0.0001501100000000, 0.0008693700000000 ] - [ 0.0026179200000000, 0.0001480100000000, 0.0026980100000000 ] - [ -0.0014755100000000, 0.0000000000000000, 0.0017891700000000 ] - [ 0.0007471600000000, 0.0000000000000000, 0.0020003800000000 ] - [ 0.0007474600000000, 0.0000000000000000, 0.0015703300000000 ] - [ -0.0020478600000000, 0.0000088200000000, 0.0017970300000000 ] - [ 0.0026213300000000, 0.0001501100000000, 0.0008693700000000 ] - [ 0.0026179200000000, -0.0001480100000000, 0.0026980100000000 ] - [ -0.0001716400000000, -0.0000013000000000, 0.0017790600000000 ] - [ 0.0000402000000000, 0.0000535700000000, 0.0021477900000000 ] - [ 0.0000421500000000, -0.0000547200000000, 0.0014230000000000 ] - [ -0.0001793100000000, 0.0000000000000000, 0.0017815700000000 ] - [ 0.0000992800000000, 0.0000000000000000, 0.0020032200000000 ] - [ 0.0001010700000000, 0.0000000000000000, 0.0015683000000000 ] - [ -0.0001716400000000, 0.0000013000000000, 0.0017790600000000 ] - [ 0.0000402000000000, -0.0000535700000000, 0.0021477900000000 ] - [ 0.0000421500000000, 0.0000547200000000, 0.0014230000000000 ] - [ 0.0004267000000000, 0.0000000000000000, -0.0003390300000000 ] - [ 0.0007943100000000, 0.0000000000000000, -0.0017846200000000 ] - [ 0.0004328000000000, 0.0000000000000000, -0.0032237000000000 ] - [ -0.0004031500000000, 0.0023358500000000, -0.0003539600000000 ] - [ 0.0004758800000000, 0.0000025600000000, -0.0017837200000000 ] - [ -0.0004003500000000, -0.0023192300000000, -0.0032104700000000 ] - [ -0.0004031500000000, -0.0023358500000000, -0.0003539600000000 ] - [ 0.0004758800000000, -0.0000025600000000, -0.0017837200000000 ] - [ -0.0004003500000000, 0.0023192300000000, -0.0032104700000000 ] - [ -0.0001637400000000, 0.0000000000000000, -0.0019606500000000 ] - [ 0.0003999600000000, 0.0000000000000000, -0.0017844100000000 ] - [ -0.0001637000000000, 0.0000000000000000, -0.0016112500000000 ] - [ -0.0001316200000000, -0.0000578100000000, -0.0019784000000000 ] - [ 0.0002662100000000, -0.0000001500000000, -0.0017866300000000 ] - [ -0.0001312900000000, 0.0000569400000000, -0.0015911800000000 ] - [ -0.0001316200000000, 0.0000578100000000, -0.0019784000000000 ] - [ 0.0002662100000000, 0.0000001500000000, -0.0017866300000000 ] - [ -0.0001312900000000, -0.0000569400000000, -0.0015911800000000 ] - [ 0.0012310000000000, -0.0006692500000000, -0.0030311900000000 ] - [ -0.0024663800000000, -0.0000047700000000, -0.0044570000000000 ] - [ 0.0011727300000000, 0.0007209400000000, -0.0059355600000000 ] - [ 0.0004363200000000, 0.0000000000000000, -0.0052072300000000 ] - [ -0.0008819900000000, 0.0000000000000000, -0.0044590800000000 ] - [ 0.0004339300000000, 0.0000000000000000, -0.0037236900000000 ] - [ 0.0012310000000000, 0.0006692500000000, -0.0030311900000000 ] - [ -0.0024663800000000, 0.0000047700000000, -0.0044570000000000 ] - [ 0.0011727300000000, -0.0007209400000000, -0.0059355600000000 ] - [ 0.0001843100000000, -0.0000106000000000, -0.0044918900000000 ] - [ -0.0003516800000000, 0.0000016400000000, -0.0044593600000000 ] - [ 0.0001799700000000, 0.0000097400000000, -0.0044241700000000 ] - [ 0.0001276400000000, 0.0000000000000000, -0.0045546900000000 ] - [ -0.0002571100000000, 0.0000000000000000, -0.0044594400000000 ] - [ 0.0001231500000000, 0.0000000000000000, -0.0043621000000000 ] - [ 0.0001843100000000, 0.0000106000000000, -0.0044918900000000 ] - [ -0.0003516800000000, -0.0000016400000000, -0.0044593600000000 ] - [ 0.0001799700000000, -0.0000097400000000, -0.0044241700000000 ] - [ 0.0012310000000000, -0.0006692500000000, 0.0030311900000000 ] - [ -0.0024663800000000, -0.0000047700000000, 0.0044570000000000 ] - [ 0.0011727300000000, 0.0007209400000000, 0.0059355600000000 ] - [ 0.0004363200000000, 0.0000000000000000, 0.0052072300000000 ] - [ -0.0008819900000000, 0.0000000000000000, 0.0044590800000000 ] - [ 0.0004339300000000, 0.0000000000000000, 0.0037236900000000 ] - [ 0.0012310000000000, 0.0006692500000000, 0.0030311900000000 ] - [ -0.0024663800000000, 0.0000047700000000, 0.0044570000000000 ] - [ 0.0011727300000000, -0.0007209400000000, 0.0059355600000000 ] - [ 0.0001843100000000, -0.0000106000000000, 0.0044918900000000 ] - [ -0.0003516800000000, 0.0000016400000000, 0.0044593600000000 ] - [ 0.0001799700000000, 0.0000097400000000, 0.0044241700000000 ] - [ 0.0001276400000000, 0.0000000000000000, 0.0045546900000000 ] - [ -0.0002571100000000, 0.0000000000000000, 0.0044594400000000 ] - [ 0.0001231500000000, 0.0000000000000000, 0.0043621000000000 ] - [ 0.0001843100000000, 0.0000106000000000, 0.0044918900000000 ] - [ -0.0003516800000000, -0.0000016400000000, 0.0044593600000000 ] - [ 0.0001799700000000, -0.0000097400000000, 0.0044241700000000 ] - [ -0.0225153700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0033850100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0033035700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002885200000000, -0.0000104900000000, 0.0000000000000000 ] - [ 0.0004541000000000, 0.0002666000000000, 0.0000000000000000 ] - [ 0.0004555100000000, -0.0002684900000000, 0.0000000000000000 ] - [ -0.0002885200000000, 0.0000104900000000, 0.0000000000000000 ] - [ 0.0004541000000000, -0.0002666000000000, 0.0000000000000000 ] - [ 0.0004555100000000, 0.0002684900000000, 0.0000000000000000 ] - [ -0.0001771300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000620000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000619500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000880800000000, -0.0000001600000000, 0.0000000000000000 ] - [ 0.0000460100000000, 0.0000064200000000, 0.0000000000000000 ] - [ 0.0000465000000000, -0.0000066700000000, 0.0000000000000000 ] - [ -0.0000880800000000, 0.0000001600000000, 0.0000000000000000 ] - [ 0.0000460100000000, -0.0000064200000000, 0.0000000000000000 ] - [ 0.0000465000000000, 0.0000066700000000, 0.0000000000000000 ] - [ 0.0011511500000000, 0.0000000000000000, -0.0000064400000000 ] - [ -0.0005642500000000, 0.0000000000000000, 0.0009353500000000 ] - [ -0.0005682200000000, 0.0000000000000000, -0.0009353700000000 ] - [ 0.0013015000000000, 0.0000034500000000, 0.0000020900000000 ] - [ -0.0006282200000000, -0.0003305000000000, 0.0007094600000000 ] - [ -0.0006273400000000, 0.0003303300000000, -0.0007083600000000 ] - [ 0.0013015000000000, -0.0000034500000000, 0.0000020900000000 ] - [ -0.0006282200000000, 0.0003305000000000, 0.0007094600000000 ] - [ -0.0006273400000000, -0.0003303300000000, -0.0007083600000000 ] - [ 0.0011511500000000, 0.0000000000000000, 0.0000064400000000 ] - [ -0.0005642500000000, 0.0000000000000000, -0.0009353500000000 ] - [ -0.0005682200000000, 0.0000000000000000, 0.0009353700000000 ] - [ 0.0013015000000000, 0.0000034500000000, -0.0000020900000000 ] - [ -0.0006282200000000, -0.0003305000000000, -0.0007094600000000 ] - [ -0.0006273400000000, 0.0003303300000000, 0.0007083600000000 ] - [ 0.0013015000000000, -0.0000034500000000, -0.0000020900000000 ] - [ -0.0006282200000000, 0.0003305000000000, -0.0007094600000000 ] - [ -0.0006273400000000, -0.0003303300000000, 0.0007083600000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0017434800000000, 0.0000000000000000, 0.0034774100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012938600000000 ] - [ 0.0017434800000000, 0.0000000000000000, 0.0034774100000000 ] - [ 0.0000609500000000, -0.0022554900000000, 0.0028585900000000 ] - [ 0.0000000000000000, -0.0005025400000000, 0.0014915200000000 ] - [ -0.0000609500000000, -0.0022554900000000, 0.0028585900000000 ] - [ 0.0000609500000000, 0.0022554900000000, 0.0028585900000000 ] - [ 0.0000000000000000, 0.0005025400000000, 0.0014915200000000 ] - [ -0.0000609500000000, 0.0022554900000000, 0.0028585900000000 ] - [ 0.0000845000000000, 0.0000000000000000, 0.0024963700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024376900000000 ] - [ -0.0000845000000000, 0.0000000000000000, 0.0024963700000000 ] - [ 0.0001286400000000, 0.0000083300000000, 0.0023298000000000 ] - [ 0.0000000000000000, 0.0000814500000000, 0.0021495000000000 ] - [ -0.0001286400000000, 0.0000083300000000, 0.0023298000000000 ] - [ 0.0001286400000000, -0.0000083300000000, 0.0023298000000000 ] - [ 0.0000000000000000, -0.0000814500000000, 0.0021495000000000 ] - [ -0.0001286400000000, -0.0000083300000000, 0.0023298000000000 ] - [ 0.0000000000000000, 0.0017682000000000, -0.0000671600000000 ] - [ 0.0022603600000000, -0.0000606400000000, -0.0007127400000000 ] - [ -0.0022603600000000, -0.0000606400000000, -0.0007127400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022809100000000 ] - [ 0.0005004500000000, 0.0000000000000000, -0.0020800400000000 ] - [ -0.0005004500000000, 0.0000000000000000, -0.0020800400000000 ] - [ 0.0000000000000000, -0.0017682000000000, -0.0000671600000000 ] - [ 0.0022603600000000, 0.0000606400000000, -0.0007127400000000 ] - [ -0.0022603600000000, 0.0000606400000000, -0.0007127400000000 ] - [ 0.0000000000000000, -0.0000849900000000, -0.0010783400000000 ] - [ -0.0000080000000000, -0.0001285600000000, -0.0012377800000000 ] - [ 0.0000080000000000, -0.0001285600000000, -0.0012377800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011312900000000 ] - [ -0.0000810000000000, 0.0000000000000000, -0.0014216300000000 ] - [ 0.0000810000000000, 0.0000000000000000, -0.0014216300000000 ] - [ 0.0000000000000000, 0.0000849900000000, -0.0010783400000000 ] - [ -0.0000080000000000, 0.0001285600000000, -0.0012377800000000 ] - [ 0.0000080000000000, 0.0001285600000000, -0.0012377800000000 ] - [ 0.0000000000000000, -0.0017434800000000, 0.0034774100000000 ] - [ -0.0022554900000000, 0.0000609500000000, 0.0028585900000000 ] - [ 0.0022554900000000, 0.0000609500000000, 0.0028585900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012938600000000 ] - [ -0.0005025400000000, 0.0000000000000000, 0.0014915200000000 ] - [ 0.0005025400000000, 0.0000000000000000, 0.0014915200000000 ] - [ 0.0000000000000000, 0.0017434800000000, 0.0034774100000000 ] - [ -0.0022554900000000, -0.0000609500000000, 0.0028585900000000 ] - [ 0.0022554900000000, -0.0000609500000000, 0.0028585900000000 ] - [ 0.0000000000000000, 0.0000845000000000, 0.0024963700000000 ] - [ 0.0000083300000000, 0.0001286400000000, 0.0023298000000000 ] - [ -0.0000083300000000, 0.0001286400000000, 0.0023298000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024376900000000 ] - [ 0.0000814500000000, 0.0000000000000000, 0.0021495000000000 ] - [ -0.0000814500000000, 0.0000000000000000, 0.0021495000000000 ] - [ 0.0000000000000000, -0.0000845000000000, 0.0024963700000000 ] - [ 0.0000083300000000, -0.0001286400000000, 0.0023298000000000 ] - [ -0.0000083300000000, -0.0001286400000000, 0.0023298000000000 ] - [ 0.0017682000000000, 0.0000000000000000, -0.0000671600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022809100000000 ] - [ -0.0017682000000000, 0.0000000000000000, -0.0000671600000000 ] - [ -0.0000606400000000, 0.0022603600000000, -0.0007127400000000 ] - [ 0.0000000000000000, 0.0005004500000000, -0.0020800400000000 ] - [ 0.0000606400000000, 0.0022603600000000, -0.0007127400000000 ] - [ -0.0000606400000000, -0.0022603600000000, -0.0007127400000000 ] - [ 0.0000000000000000, -0.0005004500000000, -0.0020800400000000 ] - [ 0.0000606400000000, -0.0022603600000000, -0.0007127400000000 ] - [ -0.0000849900000000, 0.0000000000000000, -0.0010783400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011312900000000 ] - [ 0.0000849900000000, 0.0000000000000000, -0.0010783400000000 ] - [ -0.0001285600000000, -0.0000080000000000, -0.0012377800000000 ] - [ 0.0000000000000000, -0.0000810000000000, -0.0014216300000000 ] - [ 0.0001285600000000, -0.0000080000000000, -0.0012377800000000 ] - [ -0.0001285600000000, 0.0000080000000000, -0.0012377800000000 ] - [ 0.0000000000000000, 0.0000810000000000, -0.0014216300000000 ] - [ 0.0001285600000000, 0.0000080000000000, -0.0012377800000000 ] - [ 0.0015171600000000, 0.0015171600000000, -0.0046031100000000 ] - [ 0.0000000000000000, 0.0002911600000000, -0.0028078100000000 ] - [ -0.0015171600000000, 0.0015171600000000, -0.0046031100000000 ] - [ 0.0002911600000000, 0.0000000000000000, -0.0028078100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034764600000000 ] - [ -0.0002911600000000, 0.0000000000000000, -0.0028078100000000 ] - [ 0.0015171600000000, -0.0015171600000000, -0.0046031100000000 ] - [ 0.0000000000000000, -0.0002911600000000, -0.0028078100000000 ] - [ -0.0015171600000000, -0.0015171600000000, -0.0046031100000000 ] - [ -0.0000816700000000, -0.0000816700000000, -0.0051572700000000 ] - [ 0.0000000000000000, -0.0001255300000000, -0.0051282200000000 ] - [ 0.0000816700000000, -0.0000816700000000, -0.0051572700000000 ] - [ -0.0001255300000000, 0.0000000000000000, -0.0051282200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050211400000000 ] - [ 0.0001255300000000, 0.0000000000000000, -0.0051282200000000 ] - [ -0.0000816700000000, 0.0000816700000000, -0.0051572700000000 ] - [ 0.0000000000000000, 0.0001255300000000, -0.0051282200000000 ] - [ 0.0000816700000000, 0.0000816700000000, -0.0051572700000000 ] - [ -0.0014804300000000, -0.0014804300000000, 0.0043508600000000 ] - [ 0.0000000000000000, -0.0002898000000000, 0.0061194500000000 ] - [ 0.0014804300000000, -0.0014804300000000, 0.0043508600000000 ] - [ -0.0002898000000000, 0.0000000000000000, 0.0061194500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0054401400000000 ] - [ 0.0002898000000000, 0.0000000000000000, 0.0061194500000000 ] - [ -0.0014804300000000, 0.0014804300000000, 0.0043508600000000 ] - [ 0.0000000000000000, 0.0002898000000000, 0.0061194500000000 ] - [ 0.0014804300000000, 0.0014804300000000, 0.0043508600000000 ] - [ 0.0000773200000000, 0.0000773200000000, 0.0037626500000000 ] - [ 0.0000000000000000, 0.0001290000000000, 0.0037895900000000 ] - [ -0.0000773200000000, 0.0000773200000000, 0.0037626500000000 ] - [ 0.0001290000000000, 0.0000000000000000, 0.0037895900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038989300000000 ] - [ -0.0001290000000000, 0.0000000000000000, 0.0037895900000000 ] - [ 0.0000773200000000, -0.0000773200000000, 0.0037626500000000 ] - [ 0.0000000000000000, -0.0001290000000000, 0.0037895900000000 ] - [ -0.0000773200000000, -0.0000773200000000, 0.0037626500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0212601900000000 ] - [ -0.0000081300000000, 0.0000000000000000, -0.0009030300000000 ] - [ 0.0000081300000000, 0.0000000000000000, -0.0009030300000000 ] - [ 0.0000000000000000, -0.0000081300000000, -0.0009030300000000 ] - [ 0.0000004900000000, 0.0000004900000000, -0.0011025900000000 ] - [ -0.0000004900000000, 0.0000004900000000, -0.0011025900000000 ] - [ 0.0000000000000000, 0.0000081300000000, -0.0009030300000000 ] - [ 0.0000004900000000, -0.0000004900000000, -0.0011025900000000 ] - [ -0.0000004900000000, -0.0000004900000000, -0.0011025900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005350000000000 ] - [ 0.0000000500000000, 0.0000000000000000, 0.0004287200000000 ] - [ -0.0000000500000000, 0.0000000000000000, 0.0004287200000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0004287200000000 ] - [ -0.0000003000000000, -0.0000003000000000, 0.0004114500000000 ] - [ 0.0000003000000000, -0.0000003000000000, 0.0004114500000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0004287200000000 ] - [ -0.0000003000000000, 0.0000003000000000, 0.0004114500000000 ] - [ 0.0000003000000000, 0.0000003000000000, 0.0004114500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025396000000000 ] - [ 0.0005762400000000, 0.0000000000000000, -0.0013793200000000 ] - [ -0.0005762400000000, 0.0000000000000000, -0.0013793200000000 ] - [ 0.0000000000000000, 0.0005762400000000, -0.0013793200000000 ] - [ 0.0004990700000000, 0.0004990700000000, -0.0008832400000000 ] - [ -0.0004990700000000, 0.0004990700000000, -0.0008832400000000 ] - [ 0.0000000000000000, -0.0005762400000000, -0.0013793200000000 ] - [ 0.0004990700000000, -0.0004990700000000, -0.0008832400000000 ] - [ -0.0004990700000000, -0.0004990700000000, -0.0008832400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025327500000000 ] - [ -0.0005809300000000, 0.0000000000000000, -0.0013811400000000 ] - [ 0.0005809300000000, 0.0000000000000000, -0.0013811400000000 ] - [ 0.0000000000000000, -0.0005809300000000, -0.0013811400000000 ] - [ -0.0004996400000000, -0.0004996400000000, -0.0008810100000000 ] - [ 0.0004996400000000, -0.0004996400000000, -0.0008810100000000 ] - [ 0.0000000000000000, 0.0005809300000000, -0.0013811400000000 ] - [ -0.0004996400000000, 0.0004996400000000, -0.0008810100000000 ] - [ 0.0004996400000000, 0.0004996400000000, -0.0008810100000000 ]- atom: 127 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0136709800000000, 0.0000000000000000, 0.0008430600000000 ] - [ -0.0043542300000000, 0.0000000000000000, 0.0017780300000000 ] - [ 0.0126161800000000, 0.0000000000000000, 0.0034166000000000 ] - [ 0.0007988900000000, -0.0017702400000000, 0.0032235500000000 ] - [ -0.0015207300000000, -0.0000019300000000, 0.0017856500000000 ] - [ 0.0007850300000000, 0.0017741100000000, 0.0003522300000000 ] - [ 0.0007988900000000, 0.0017702400000000, 0.0032235500000000 ] - [ -0.0015207300000000, 0.0000019300000000, 0.0017856500000000 ] - [ 0.0007850300000000, -0.0017741100000000, 0.0003522300000000 ] - [ 0.0000691700000000, 0.0000000000000000, 0.0018532300000000 ] - [ -0.0001367100000000, 0.0000000000000000, 0.0017838200000000 ] - [ 0.0000690600000000, 0.0000000000000000, 0.0017148500000000 ] - [ 0.0000290200000000, -0.0000824400000000, 0.0018046700000000 ] - [ -0.0000564000000000, 0.0000005600000000, 0.0017845000000000 ] - [ 0.0000287200000000, 0.0000830500000000, 0.0017649500000000 ] - [ 0.0000290200000000, 0.0000824400000000, 0.0018046700000000 ] - [ -0.0000564000000000, -0.0000005600000000, 0.0017845000000000 ] - [ 0.0000287200000000, -0.0000830500000000, 0.0017649500000000 ] - [ 0.0002250200000000, -0.0000001400000000, -0.0017843500000000 ] - [ -0.0001107000000000, -0.0000397100000000, -0.0018021800000000 ] - [ -0.0001105900000000, 0.0000397400000000, -0.0017665100000000 ] - [ 0.0000990000000000, 0.0000000000000000, -0.0017846700000000 ] - [ -0.0000458800000000, 0.0000000000000000, -0.0017416300000000 ] - [ -0.0000460800000000, 0.0000000000000000, -0.0018271900000000 ] - [ 0.0002250200000000, 0.0000001400000000, -0.0017843500000000 ] - [ -0.0001107000000000, 0.0000397100000000, -0.0018021800000000 ] - [ -0.0001105900000000, -0.0000397400000000, -0.0017665100000000 ] - [ 0.0122631400000000, -0.0000422300000000, -0.0017650900000000 ] - [ -0.0041210100000000, -0.0025998100000000, -0.0000317500000000 ] - [ -0.0041184600000000, 0.0025902500000000, -0.0035173100000000 ] - [ 0.0017518400000000, 0.0000000000000000, -0.0017917300000000 ] - [ -0.0008566800000000, 0.0000000000000000, -0.0011533600000000 ] - [ -0.0008613300000000, 0.0000000000000000, -0.0024163300000000 ] - [ 0.0122631400000000, 0.0000422300000000, -0.0017650900000000 ] - [ -0.0041210100000000, 0.0025998100000000, -0.0000317500000000 ] - [ -0.0041184600000000, -0.0025902500000000, -0.0035173100000000 ] - [ 0.0122631400000000, -0.0000422300000000, 0.0017650900000000 ] - [ -0.0041210100000000, -0.0025998100000000, 0.0000317500000000 ] - [ -0.0041184600000000, 0.0025902500000000, 0.0035173100000000 ] - [ 0.0017518400000000, 0.0000000000000000, 0.0017917300000000 ] - [ -0.0008566800000000, 0.0000000000000000, 0.0011533600000000 ] - [ -0.0008613300000000, 0.0000000000000000, 0.0024163300000000 ] - [ 0.0122631400000000, 0.0000422300000000, 0.0017650900000000 ] - [ -0.0041210100000000, 0.0025998100000000, 0.0000317500000000 ] - [ -0.0041184600000000, -0.0025902500000000, 0.0035173100000000 ] - [ 0.0002250200000000, -0.0000001400000000, 0.0017843500000000 ] - [ -0.0001107000000000, -0.0000397100000000, 0.0018021800000000 ] - [ -0.0001105900000000, 0.0000397400000000, 0.0017665100000000 ] - [ 0.0000990000000000, 0.0000000000000000, 0.0017846700000000 ] - [ -0.0000458800000000, 0.0000000000000000, 0.0017416300000000 ] - [ -0.0000460800000000, 0.0000000000000000, 0.0018271900000000 ] - [ 0.0002250200000000, 0.0000001400000000, 0.0017843500000000 ] - [ -0.0001107000000000, 0.0000397100000000, 0.0018021800000000 ] - [ -0.0001105900000000, -0.0000397400000000, 0.0017665100000000 ] - [ 0.0000691700000000, 0.0000000000000000, -0.0018532300000000 ] - [ -0.0001367100000000, 0.0000000000000000, -0.0017838200000000 ] - [ 0.0000690600000000, 0.0000000000000000, -0.0017148500000000 ] - [ 0.0000290200000000, -0.0000824400000000, -0.0018046700000000 ] - [ -0.0000564000000000, 0.0000005600000000, -0.0017845000000000 ] - [ 0.0000287200000000, 0.0000830500000000, -0.0017649500000000 ] - [ 0.0000290200000000, 0.0000824400000000, -0.0018046700000000 ] - [ -0.0000564000000000, -0.0000005600000000, -0.0017845000000000 ] - [ 0.0000287200000000, -0.0000830500000000, -0.0017649500000000 ] - [ 0.0136709800000000, 0.0000000000000000, -0.0008430600000000 ] - [ -0.0043542300000000, 0.0000000000000000, -0.0017780300000000 ] - [ 0.0126161800000000, 0.0000000000000000, -0.0034166000000000 ] - [ 0.0007988900000000, -0.0017702400000000, -0.0032235500000000 ] - [ -0.0015207300000000, -0.0000019300000000, -0.0017856500000000 ] - [ 0.0007850300000000, 0.0017741100000000, -0.0003522300000000 ] - [ 0.0007988900000000, 0.0017702400000000, -0.0032235500000000 ] - [ -0.0015207300000000, 0.0000019300000000, -0.0017856500000000 ] - [ 0.0007850300000000, -0.0017741100000000, -0.0003522300000000 ] - [ -0.0007056200000000, 0.0159915200000000, 0.0034938100000000 ] - [ 0.0051111500000000, 0.0000025700000000, -0.0044534300000000 ] - [ -0.0006396400000000, -0.0159061400000000, -0.0123509800000000 ] - [ -0.0006441600000000, 0.0000000000000000, -0.0037864700000000 ] - [ 0.0013135500000000, 0.0000000000000000, -0.0044561500000000 ] - [ -0.0006375200000000, 0.0000000000000000, -0.0051292000000000 ] - [ -0.0007056200000000, -0.0159915200000000, 0.0034938100000000 ] - [ 0.0051111500000000, -0.0000025700000000, -0.0044534300000000 ] - [ -0.0006396400000000, 0.0159061400000000, -0.0123509800000000 ] - [ -0.0003081600000000, 0.0000492400000000, -0.0048556200000000 ] - [ 0.0006088400000000, -0.0000013300000000, -0.0044548900000000 ] - [ -0.0003077000000000, -0.0000506600000000, -0.0040545300000000 ] - [ -0.0002736900000000, 0.0000000000000000, -0.0044817600000000 ] - [ 0.0005370600000000, 0.0000000000000000, -0.0044558400000000 ] - [ -0.0002723100000000, 0.0000000000000000, -0.0044292700000000 ] - [ -0.0003081600000000, -0.0000492400000000, -0.0048556200000000 ] - [ 0.0006088400000000, 0.0000013300000000, -0.0044548900000000 ] - [ -0.0003077000000000, 0.0000506600000000, -0.0040545300000000 ] - [ -0.0003081600000000, 0.0000492400000000, 0.0048556200000000 ] - [ 0.0006088400000000, -0.0000013300000000, 0.0044548900000000 ] - [ -0.0003077000000000, -0.0000506600000000, 0.0040545300000000 ] - [ -0.0002736900000000, 0.0000000000000000, 0.0044817600000000 ] - [ 0.0005370600000000, 0.0000000000000000, 0.0044558400000000 ] - [ -0.0002723100000000, 0.0000000000000000, 0.0044292700000000 ] - [ -0.0003081600000000, -0.0000492400000000, 0.0048556200000000 ] - [ 0.0006088400000000, 0.0000013300000000, 0.0044548900000000 ] - [ -0.0003077000000000, 0.0000506600000000, 0.0040545300000000 ] - [ -0.0007056200000000, 0.0159915200000000, -0.0034938100000000 ] - [ 0.0051111500000000, 0.0000025700000000, 0.0044534300000000 ] - [ -0.0006396400000000, -0.0159061400000000, 0.0123509800000000 ] - [ -0.0006441600000000, 0.0000000000000000, 0.0037864700000000 ] - [ 0.0013135500000000, 0.0000000000000000, 0.0044561500000000 ] - [ -0.0006375200000000, 0.0000000000000000, 0.0051292000000000 ] - [ -0.0007056200000000, -0.0159915200000000, -0.0034938100000000 ] - [ 0.0051111500000000, -0.0000025700000000, 0.0044534300000000 ] - [ -0.0006396400000000, 0.0159061400000000, 0.0123509800000000 ] - [ 0.0011514500000000, 0.0000000000000000, -0.0000000400000000 ] - [ -0.0005631800000000, 0.0000000000000000, -0.0005764300000000 ] - [ -0.0005699500000000, 0.0000000000000000, 0.0005816900000000 ] - [ 0.0013007300000000, -0.0000005300000000, 0.0000003100000000 ] - [ -0.0006277300000000, -0.0003309700000000, -0.0005016400000000 ] - [ -0.0006276200000000, 0.0003296400000000, 0.0004994300000000 ] - [ 0.0013007300000000, 0.0000005300000000, 0.0000003100000000 ] - [ -0.0006277300000000, 0.0003309700000000, -0.0005016400000000 ] - [ -0.0006276200000000, -0.0003296400000000, 0.0004994300000000 ] - [ 0.0011514500000000, 0.0000000000000000, 0.0000000400000000 ] - [ -0.0005631800000000, 0.0000000000000000, 0.0005764300000000 ] - [ -0.0005699500000000, 0.0000000000000000, -0.0005816900000000 ] - [ 0.0013007300000000, -0.0000005300000000, -0.0000003100000000 ] - [ -0.0006277300000000, -0.0003309700000000, 0.0005016400000000 ] - [ -0.0006276200000000, 0.0003296400000000, -0.0004994300000000 ] - [ 0.0013007300000000, 0.0000005300000000, -0.0000003100000000 ] - [ -0.0006277300000000, 0.0003309700000000, 0.0005016400000000 ] - [ -0.0006276200000000, -0.0003296400000000, -0.0004994300000000 ] - [ -0.1136912200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0196663400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0194500600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0043280600000000, -0.0000261800000000, 0.0000000000000000 ] - [ 0.0019005900000000, 0.0020713500000000, 0.0000000000000000 ] - [ 0.0019010500000000, -0.0020595400000000, 0.0000000000000000 ] - [ -0.0043280600000000, 0.0000261800000000, 0.0000000000000000 ] - [ 0.0019005900000000, -0.0020713500000000, 0.0000000000000000 ] - [ 0.0019010500000000, 0.0020595400000000, 0.0000000000000000 ] - [ -0.0001235900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000630900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000637200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000165600000000, -0.0000004900000000, 0.0000000000000000 ] - [ 0.0000094200000000, 0.0000669100000000, 0.0000000000000000 ] - [ 0.0000103900000000, -0.0000685300000000, 0.0000000000000000 ] - [ -0.0000165600000000, 0.0000004900000000, 0.0000000000000000 ] - [ 0.0000094200000000, -0.0000669100000000, 0.0000000000000000 ] - [ 0.0000103900000000, 0.0000685300000000, 0.0000000000000000 ]- atom: 127 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0016679200000000, 0.0000000000000000, 0.0113005000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044370700000000 ] - [ -0.0016679200000000, 0.0000000000000000, 0.0113005000000000 ] - [ -0.0015330500000000, -0.0042191600000000, 0.0054754300000000 ] - [ 0.0000000000000000, -0.0010322600000000, 0.0035074600000000 ] - [ 0.0015330500000000, -0.0042191600000000, 0.0054754300000000 ] - [ -0.0015330500000000, 0.0042191600000000, 0.0054754300000000 ] - [ 0.0000000000000000, 0.0010322600000000, 0.0035074600000000 ] - [ 0.0015330500000000, 0.0042191600000000, 0.0054754300000000 ] - [ 0.0001343600000000, 0.0000000000000000, 0.0000138400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002115200000000 ] - [ -0.0001343600000000, 0.0000000000000000, 0.0000138400000000 ] - [ 0.0000282700000000, 0.0002108200000000, 0.0000878500000000 ] - [ 0.0000000000000000, 0.0000556100000000, 0.0001743100000000 ] - [ -0.0000282700000000, 0.0002108200000000, 0.0000878500000000 ] - [ 0.0000282700000000, -0.0002108200000000, 0.0000878500000000 ] - [ 0.0000000000000000, -0.0000556100000000, 0.0001743100000000 ] - [ -0.0000282700000000, -0.0002108200000000, 0.0000878500000000 ] - [ 0.0000000000000000, -0.0001369600000000, -0.0035439100000000 ] - [ -0.0002127700000000, -0.0000271600000000, -0.0034670800000000 ] - [ 0.0002127700000000, -0.0000271600000000, -0.0034670800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033432000000000 ] - [ -0.0000532100000000, 0.0000000000000000, -0.0033870800000000 ] - [ 0.0000532100000000, 0.0000000000000000, -0.0033870800000000 ] - [ 0.0000000000000000, 0.0001369600000000, -0.0035439100000000 ] - [ -0.0002127700000000, 0.0000271600000000, -0.0034670800000000 ] - [ 0.0002127700000000, 0.0000271600000000, -0.0034670800000000 ] - [ 0.0000000000000000, -0.0011852200000000, 0.0073609000000000 ] - [ 0.0042192200000000, 0.0015348700000000, 0.0019149300000000 ] - [ -0.0042192200000000, 0.0015348700000000, 0.0019149300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008761900000000 ] - [ 0.0010333600000000, 0.0000000000000000, -0.0000541800000000 ] - [ -0.0010333600000000, 0.0000000000000000, -0.0000541800000000 ] - [ 0.0000000000000000, 0.0011852200000000, 0.0073609000000000 ] - [ 0.0042192200000000, -0.0015348700000000, 0.0019149300000000 ] - [ -0.0042192200000000, -0.0015348700000000, 0.0019149300000000 ] - [ 0.0000000000000000, 0.0016679200000000, 0.0113005000000000 ] - [ -0.0042191600000000, -0.0015330500000000, 0.0054754300000000 ] - [ 0.0042191600000000, -0.0015330500000000, 0.0054754300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044370700000000 ] - [ -0.0010322600000000, 0.0000000000000000, 0.0035074600000000 ] - [ 0.0010322600000000, 0.0000000000000000, 0.0035074600000000 ] - [ 0.0000000000000000, -0.0016679200000000, 0.0113005000000000 ] - [ -0.0042191600000000, 0.0015330500000000, 0.0054754300000000 ] - [ 0.0042191600000000, 0.0015330500000000, 0.0054754300000000 ] - [ 0.0000000000000000, 0.0001343600000000, 0.0000138400000000 ] - [ 0.0002108200000000, 0.0000282700000000, 0.0000878500000000 ] - [ -0.0002108200000000, 0.0000282700000000, 0.0000878500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002115200000000 ] - [ 0.0000556100000000, 0.0000000000000000, 0.0001743100000000 ] - [ -0.0000556100000000, 0.0000000000000000, 0.0001743100000000 ] - [ 0.0000000000000000, -0.0001343600000000, 0.0000138400000000 ] - [ 0.0002108200000000, -0.0000282700000000, 0.0000878500000000 ] - [ -0.0002108200000000, -0.0000282700000000, 0.0000878500000000 ] - [ -0.0001369600000000, 0.0000000000000000, -0.0035439100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033432000000000 ] - [ 0.0001369600000000, 0.0000000000000000, -0.0035439100000000 ] - [ -0.0000271600000000, -0.0002127700000000, -0.0034670800000000 ] - [ 0.0000000000000000, -0.0000532100000000, -0.0033870800000000 ] - [ 0.0000271600000000, -0.0002127700000000, -0.0034670800000000 ] - [ -0.0000271600000000, 0.0002127700000000, -0.0034670800000000 ] - [ 0.0000000000000000, 0.0000532100000000, -0.0033870800000000 ] - [ 0.0000271600000000, 0.0002127700000000, -0.0034670800000000 ] - [ -0.0011852200000000, 0.0000000000000000, 0.0073609000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008761900000000 ] - [ 0.0011852200000000, 0.0000000000000000, 0.0073609000000000 ] - [ 0.0015348700000000, 0.0042192200000000, 0.0019149300000000 ] - [ 0.0000000000000000, 0.0010333600000000, -0.0000541800000000 ] - [ -0.0015348700000000, 0.0042192200000000, 0.0019149300000000 ] - [ 0.0015348700000000, -0.0042192200000000, 0.0019149300000000 ] - [ 0.0000000000000000, -0.0010333600000000, -0.0000541800000000 ] - [ -0.0015348700000000, -0.0042192200000000, 0.0019149300000000 ] - [ 0.0140718000000000, 0.0140718000000000, 0.0034286000000000 ] - [ 0.0000000000000000, 0.0002443800000000, -0.0043791300000000 ] - [ -0.0140718000000000, 0.0140718000000000, 0.0034286000000000 ] - [ 0.0002443800000000, 0.0000000000000000, -0.0043791300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050911100000000 ] - [ -0.0002443800000000, 0.0000000000000000, -0.0043791300000000 ] - [ 0.0140718000000000, -0.0140718000000000, 0.0034286000000000 ] - [ 0.0000000000000000, -0.0002443800000000, -0.0043791300000000 ] - [ -0.0140718000000000, -0.0140718000000000, 0.0034286000000000 ] - [ -0.0005454800000000, -0.0005454800000000, -0.0021057200000000 ] - [ 0.0000000000000000, -0.0003216100000000, -0.0027561700000000 ] - [ 0.0005454800000000, -0.0005454800000000, -0.0021057200000000 ] - [ -0.0003216100000000, 0.0000000000000000, -0.0027561700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027616400000000 ] - [ 0.0003216100000000, 0.0000000000000000, -0.0027561700000000 ] - [ -0.0005454800000000, 0.0005454800000000, -0.0021057200000000 ] - [ 0.0000000000000000, 0.0003216100000000, -0.0027561700000000 ] - [ 0.0005454800000000, 0.0005454800000000, -0.0021057200000000 ] - [ 0.0005503000000000, 0.0005503000000000, 0.0068210200000000 ] - [ 0.0000000000000000, 0.0003189400000000, 0.0061662400000000 ] - [ -0.0005503000000000, 0.0005503000000000, 0.0068210200000000 ] - [ 0.0003189400000000, 0.0000000000000000, 0.0061662400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061694200000000 ] - [ -0.0003189400000000, 0.0000000000000000, 0.0061662400000000 ] - [ 0.0005503000000000, -0.0005503000000000, 0.0068210200000000 ] - [ 0.0000000000000000, -0.0003189400000000, 0.0061662400000000 ] - [ -0.0005503000000000, -0.0005503000000000, 0.0068210200000000 ] - [ -0.0139996200000000, -0.0139996200000000, 0.0123088400000000 ] - [ 0.0000000000000000, -0.0002499800000000, 0.0045422300000000 ] - [ 0.0139996200000000, -0.0139996200000000, 0.0123088400000000 ] - [ -0.0002499800000000, 0.0000000000000000, 0.0045422300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038262500000000 ] - [ 0.0002499800000000, 0.0000000000000000, 0.0045422300000000 ] - [ -0.0139996200000000, 0.0139996200000000, 0.0123088400000000 ] - [ 0.0000000000000000, 0.0002499800000000, 0.0045422300000000 ] - [ 0.0139996200000000, 0.0139996200000000, 0.0123088400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025480200000000 ] - [ -0.0009345300000000, 0.0000000000000000, -0.0013768200000000 ] - [ 0.0009345300000000, 0.0000000000000000, -0.0013768200000000 ] - [ 0.0000000000000000, -0.0009345300000000, -0.0013768200000000 ] - [ -0.0007083400000000, -0.0007083400000000, -0.0008814900000000 ] - [ 0.0007083400000000, -0.0007083400000000, -0.0008814900000000 ] - [ 0.0000000000000000, 0.0009345300000000, -0.0013768200000000 ] - [ -0.0007083400000000, 0.0007083400000000, -0.0008814900000000 ] - [ 0.0007083400000000, 0.0007083400000000, -0.0008814900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025268500000000 ] - [ 0.0009370700000000, 0.0000000000000000, -0.0013829300000000 ] - [ -0.0009370700000000, 0.0000000000000000, -0.0013829300000000 ] - [ 0.0000000000000000, 0.0009370700000000, -0.0013829300000000 ] - [ 0.0007079000000000, 0.0007079000000000, -0.0008820700000000 ] - [ -0.0007079000000000, 0.0007079000000000, -0.0008820700000000 ] - [ 0.0000000000000000, -0.0009370700000000, -0.0013829300000000 ] - [ 0.0007079000000000, -0.0007079000000000, -0.0008820700000000 ] - [ -0.0007079000000000, -0.0007079000000000, -0.0008820700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1148860300000000 ] - [ -0.0000152400000000, 0.0000000000000000, -0.0159932100000000 ] - [ 0.0000152400000000, 0.0000000000000000, -0.0159932100000000 ] - [ 0.0000000000000000, -0.0000152400000000, -0.0159932100000000 ] - [ -0.0000014800000000, -0.0000014800000000, -0.0074960600000000 ] - [ 0.0000014800000000, -0.0000014800000000, -0.0074960600000000 ] - [ 0.0000000000000000, 0.0000152400000000, -0.0159932100000000 ] - [ -0.0000014800000000, 0.0000014800000000, -0.0074960600000000 ] - [ 0.0000014800000000, 0.0000014800000000, -0.0074960600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043228700000000 ] - [ -0.0000005500000000, 0.0000000000000000, 0.0039880000000000 ] - [ 0.0000005500000000, 0.0000000000000000, 0.0039880000000000 ] - [ 0.0000000000000000, -0.0000005500000000, 0.0039880000000000 ] - [ 0.0000015800000000, 0.0000015800000000, 0.0038875700000000 ] - [ -0.0000015800000000, 0.0000015800000000, 0.0038875700000000 ] - [ 0.0000000000000000, 0.0000005500000000, 0.0039880000000000 ] - [ 0.0000015800000000, -0.0000015800000000, 0.0038875700000000 ] - [ -0.0000015800000000, -0.0000015800000000, 0.0038875700000000 ]