# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/52777d69-5c0d-4e4a-b1ad-f3a283c48c57/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 SmBi2IO4 / P4/mmm (123) / materials id 552292](https://mdr.nims.go.jp/datasets/cc822b8f-9a20-4b5f-82e4-8eb967f2c887) ## 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: - [ 3.936024220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.936024220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.511373180000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.148226520000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.148226520000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.851773480000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.851773480000000 ] mass: 15.999400 - symbol: Bi # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.262648100000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.737351900000000 ] mass: 208.980400 - symbol: Sm # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.254063477282160, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.254063477282160, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.105137289965948 ] # c*unit_cell: lattice: - [ 3.936024220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.936024220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.511373180000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.148226520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.148226520000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.851773480000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.851773480000000 ] mass: 15.999400 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.262648100000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.737351900000000 ] mass: 208.980400 reduced_to: 6 - symbol: Sm # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 8supercell: lattice: - [ 11.808072660000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.808072660000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.022746359999999 ] # c points: - symbol: O # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.074113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.074113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.074113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.074113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.074113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.074113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.074113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.074113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.074113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.574113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.574113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.574113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.574113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.574113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.574113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.574113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.574113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.574113260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.074113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.074113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.074113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.074113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.074113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.074113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.833333333333333, 0.074113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.333333333333333, 0.833333333333333, 0.074113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 27 coordinates: [ 0.666666666666667, 0.833333333333333, 0.074113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.574113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.574113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.574113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.574113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.574113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.574113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.574113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.574113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.574113260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.425886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.425886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.425886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.425886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.425886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.425886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.425886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.425886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.425886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.925886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.925886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.925886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.925886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.925886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.925886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.925886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.925886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.925886740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.425886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.425886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.425886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.425886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.425886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.425886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.425886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.425886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.425886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.925886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.925886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.925886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.925886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.925886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.925886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.925886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.925886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.925886740000000 ] mass: 15.999400 reduced_to: 55 - symbol: Bi # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.131324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.131324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.131324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.131324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.131324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.131324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.131324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.131324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.131324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.631324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.631324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.631324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.631324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.631324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.631324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.631324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.631324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.631324050000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.368675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.368675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.368675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.368675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.368675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.368675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.368675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.368675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.368675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.868675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.868675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.868675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.868675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.868675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.868675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.868675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.868675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.868675950000000 ] mass: 208.980400 reduced_to: 91 - symbol: Sm # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: I # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 136 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 137 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 138 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 139 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 140 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 141 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 142 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 143 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 144 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 126.904470 reduced_to: 127born_effective_charge:- # 1 (O) - [ -2.226137430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.119527400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.495135340000000 ]- # 2 (O) - [ -4.119527400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.226137430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.495135340000000 ]- # 3 (O) - [ -2.226137430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.119527400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.495135340000000 ]- # 4 (O) - [ -4.119527400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.226137430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.495135340000000 ]- # 5 (Bi) - [ 5.535358780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.535358780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.876940570000000 ]- # 6 (Bi) - [ 5.535358780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.535358780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.876940570000000 ]- # 7 (Sm) - [ 3.821986780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.821986790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.986460120000000 ]- # 8 (I) - [ -2.201374700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.201374690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.759799890000000 ]dielectric_constant: - [ 7.906889840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.906889840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.097088960000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0837406700000000, 0.0000000000000000, 0.0041209300000000 ] - [ 0.0032800200000000, 0.0000000000000000, 0.0045363000000000 ] - [ 0.0032632700000000, 0.0000000000000000, 0.0018334100000000 ] - [ -0.0009395900000000, -0.0000244700000000, 0.0031976500000000 ] - [ 0.0012847600000000, 0.0015326400000000, 0.0030414400000000 ] - [ 0.0012864100000000, -0.0015264100000000, 0.0033046700000000 ] - [ -0.0009395900000000, 0.0000244700000000, 0.0031976500000000 ] - [ 0.0012847600000000, -0.0015326400000000, 0.0030414400000000 ] - [ 0.0012864100000000, 0.0015264100000000, 0.0033046700000000 ] - [ -0.0000431200000000, 0.0000000000000000, 0.0031694100000000 ] - [ 0.0000262300000000, 0.0000000000000000, 0.0031833500000000 ] - [ 0.0000275300000000, 0.0000000000000000, 0.0031611800000000 ] - [ -0.0000238600000000, 0.0000008000000000, 0.0031706000000000 ] - [ 0.0000133300000000, -0.0000060000000000, 0.0031827700000000 ] - [ 0.0000130300000000, 0.0000071400000000, 0.0031595600000000 ] - [ -0.0000238600000000, -0.0000008000000000, 0.0031706000000000 ] - [ 0.0000133300000000, 0.0000060000000000, 0.0031827700000000 ] - [ 0.0000130300000000, -0.0000071400000000, 0.0031595600000000 ] - [ 0.0072409800000000, -0.0122903000000000, 0.0007995100000000 ] - [ 0.0072891700000000, 0.0124403500000000, 0.0055504400000000 ] - [ 0.0023020300000000, 0.0000036600000000, 0.0031749200000000 ] - [ -0.0004809600000000, 0.0000000000000000, 0.0026558600000000 ] - [ -0.0004988400000000, 0.0000000000000000, 0.0037018000000000 ] - [ 0.0013020300000000, 0.0000000000000000, 0.0031757500000000 ] - [ 0.0072409800000000, 0.0122903000000000, 0.0007995100000000 ] - [ 0.0072891700000000, -0.0124403500000000, 0.0055504400000000 ] - [ 0.0023020300000000, -0.0000036600000000, 0.0031749200000000 ] - [ -0.0000099200000000, -0.0000099200000000, 0.0031538300000000 ] - [ -0.0000124300000000, 0.0000090700000000, 0.0031864600000000 ] - [ 0.0000226200000000, 0.0000005100000000, 0.0031684700000000 ] - [ -0.0000136600000000, 0.0000000000000000, 0.0031526400000000 ] - [ -0.0000158800000000, 0.0000000000000000, 0.0031893300000000 ] - [ 0.0000308600000000, 0.0000000000000000, 0.0031699000000000 ] - [ -0.0000099200000000, 0.0000099200000000, 0.0031538300000000 ] - [ -0.0000124300000000, -0.0000090700000000, 0.0031864600000000 ] - [ 0.0000226200000000, -0.0000005100000000, 0.0031684700000000 ] - [ -0.0002048100000000, 0.0000000000000000, -0.0031768400000000 ] - [ 0.0001492100000000, 0.0000000000000000, -0.0030194200000000 ] - [ 0.0001503800000000, 0.0000000000000000, -0.0033277200000000 ] - [ -0.0000200800000000, 0.0000000100000000, -0.0031727300000000 ] - [ 0.0000015300000000, 0.0001709100000000, -0.0031319800000000 ] - [ 0.0000010700000000, -0.0001690200000000, -0.0032140300000000 ] - [ -0.0000200800000000, -0.0000000100000000, -0.0031727300000000 ] - [ 0.0000015300000000, -0.0001709100000000, -0.0031319800000000 ] - [ 0.0000010700000000, 0.0001690200000000, -0.0032140300000000 ] - [ -0.0054693800000000, 0.0000000000000000, -0.0031625700000000 ] - [ 0.0073787300000000, 0.0000000000000000, -0.0085475800000000 ] - [ 0.0073042100000000, 0.0000000000000000, 0.0021548000000000 ] - [ -0.0009882800000000, 0.0000032400000000, -0.0031627000000000 ] - [ 0.0005281500000000, 0.0003686200000000, -0.0031123300000000 ] - [ 0.0005303400000000, -0.0003649900000000, -0.0032268400000000 ] - [ -0.0009882800000000, -0.0000032400000000, -0.0031627000000000 ] - [ 0.0005281500000000, -0.0003686200000000, -0.0031123300000000 ] - [ 0.0005303400000000, 0.0003649900000000, -0.0032268400000000 ] - [ -0.0001253700000000, -0.0001128300000000, -0.0032415300000000 ] - [ -0.0001254100000000, 0.0001132500000000, -0.0031075900000000 ] - [ 0.0003416700000000, 0.0000008500000000, -0.0031755700000000 ] - [ -0.0000101200000000, 0.0000000000000000, -0.0031357000000000 ] - [ -0.0000109800000000, 0.0000000000000000, -0.0032209300000000 ] - [ -0.0000317200000000, 0.0000000000000000, -0.0031761300000000 ] - [ -0.0001253700000000, 0.0001128300000000, -0.0032415300000000 ] - [ -0.0001254100000000, -0.0001132500000000, -0.0031075900000000 ] - [ 0.0003416700000000, -0.0000008500000000, -0.0031755700000000 ] - [ -0.0007439600000000, -0.0020685000000000, -0.0007497200000000 ] - [ -0.0007480000000000, 0.0020977500000000, -0.0056042700000000 ] - [ 0.0015530800000000, 0.0000052800000000, -0.0031689700000000 ] - [ -0.0002439800000000, 0.0000000000000000, -0.0022910300000000 ] - [ -0.0002463400000000, 0.0000000000000000, -0.0040550100000000 ] - [ 0.0005847500000000, 0.0000000000000000, -0.0031739300000000 ] - [ -0.0007439600000000, 0.0020685000000000, -0.0007497200000000 ] - [ -0.0007480000000000, -0.0020977500000000, -0.0056042700000000 ] - [ 0.0015530800000000, -0.0000052800000000, -0.0031689700000000 ] - [ 0.0129244100000000, -0.0000022300000000, -0.0088217600000000 ] - [ -0.0048302500000000, -0.0011964800000000, -0.0105328000000000 ] - [ -0.0048357800000000, 0.0011792100000000, -0.0069765600000000 ] - [ 0.0009011100000000, 0.0000000000000000, -0.0087429700000000 ] - [ -0.0004136600000000, 0.0000000000000000, -0.0093507500000000 ] - [ -0.0004238100000000, 0.0000000000000000, -0.0081542500000000 ] - [ 0.0129244100000000, 0.0000022300000000, -0.0088217600000000 ] - [ -0.0048302500000000, 0.0011964800000000, -0.0105328000000000 ] - [ -0.0048357800000000, -0.0011792100000000, -0.0069765600000000 ] - [ 0.0001359200000000, -0.0000003800000000, -0.0087456100000000 ] - [ -0.0000702100000000, 0.0000105800000000, -0.0087121700000000 ] - [ -0.0000718600000000, -0.0000129400000000, -0.0087781600000000 ] - [ 0.0001438900000000, 0.0000000000000000, -0.0087472600000000 ] - [ -0.0000736000000000, 0.0000000000000000, -0.0087286400000000 ] - [ -0.0000736800000000, 0.0000000000000000, -0.0087624300000000 ] - [ 0.0001359200000000, 0.0000003800000000, -0.0087456100000000 ] - [ -0.0000702100000000, -0.0000105800000000, -0.0087121700000000 ] - [ -0.0000718600000000, 0.0000129400000000, -0.0087781600000000 ] - [ 0.0006857700000000, -0.0000011000000000, 0.0087510400000000 ] - [ -0.0004130500000000, -0.0003911900000000, 0.0083937300000000 ] - [ -0.0004160500000000, 0.0003867400000000, 0.0091058200000000 ] - [ 0.0001139300000000, 0.0000000000000000, 0.0087519700000000 ] - [ -0.0000258900000000, 0.0000000000000000, 0.0088987100000000 ] - [ -0.0000290700000000, 0.0000000000000000, 0.0086043000000000 ] - [ 0.0006857700000000, 0.0000011000000000, 0.0087510400000000 ] - [ -0.0004130500000000, 0.0003911900000000, 0.0083937300000000 ] - [ -0.0004160500000000, -0.0003867400000000, 0.0091058200000000 ] - [ 0.0027555200000000, -0.0000056100000000, 0.0087544100000000 ] - [ -0.0012882000000000, -0.0019621800000000, 0.0096691900000000 ] - [ -0.0012851400000000, 0.0019431300000000, 0.0078434000000000 ] - [ 0.0009076400000000, 0.0000000000000000, 0.0087495000000000 ] - [ -0.0004422600000000, 0.0000000000000000, 0.0090269800000000 ] - [ -0.0004472400000000, 0.0000000000000000, 0.0084728200000000 ] - [ 0.0027555200000000, 0.0000056100000000, 0.0087544100000000 ] - [ -0.0012882000000000, 0.0019621800000000, 0.0096691900000000 ] - [ -0.0012851400000000, -0.0019431300000000, 0.0078434000000000 ] - [ 0.0128523800000000, 0.0000000000000000, 0.0018877300000000 ] - [ 0.0137458800000000, 0.0000000000000000, -0.0027200000000000 ] - [ -0.0041217500000000, 0.0000000000000000, -0.0000081000000000 ] - [ 0.0007008600000000, 0.0024084200000000, -0.0014071700000000 ] - [ 0.0007139100000000, -0.0024227400000000, 0.0013832900000000 ] - [ -0.0013997900000000, -0.0000062900000000, -0.0000046900000000 ] - [ 0.0007008600000000, -0.0024084200000000, -0.0014071700000000 ] - [ 0.0007139100000000, 0.0024227400000000, 0.0013832900000000 ] - [ -0.0013997900000000, 0.0000062900000000, -0.0000046900000000 ] - [ 0.0000543200000000, 0.0000000000000000, 0.0001374200000000 ] - [ 0.0000567300000000, 0.0000000000000000, -0.0001274800000000 ] - [ -0.0001077000000000, 0.0000000000000000, 0.0000041500000000 ] - [ 0.0000152500000000, 0.0000406400000000, 0.0000305400000000 ] - [ 0.0000128200000000, -0.0000383500000000, -0.0000193000000000 ] - [ -0.0000283900000000, -0.0000009500000000, 0.0000046300000000 ] - [ 0.0000152500000000, -0.0000406400000000, 0.0000305400000000 ] - [ 0.0000128200000000, 0.0000383500000000, -0.0000193000000000 ] - [ -0.0000283900000000, 0.0000009500000000, 0.0000046300000000 ] - [ 0.0004401800000000, 0.0000000000000000, -0.0015320500000000 ] - [ 0.0004389700000000, 0.0000000000000000, 0.0015357700000000 ] - [ 0.0006192200000000, 0.0000000000000000, 0.0000018300000000 ] - [ -0.0003367100000000, 0.0001565600000000, 0.0001172500000000 ] - [ -0.0003465200000000, -0.0001625600000000, -0.0001276700000000 ] - [ 0.0003682700000000, 0.0000002400000000, 0.0000014600000000 ] - [ -0.0003367100000000, -0.0001565600000000, 0.0001172500000000 ] - [ -0.0003465200000000, 0.0001625600000000, -0.0001276700000000 ] - [ 0.0003682700000000, -0.0000002400000000, 0.0000014600000000 ] - [ -0.0001227800000000, 0.0000000000000000, 0.0000516600000000 ] - [ -0.0001227200000000, 0.0000000000000000, -0.0000552700000000 ] - [ 0.0003167700000000, 0.0000000000000000, -0.0000029400000000 ] - [ -0.0001006500000000, -0.0000413900000000, 0.0001104300000000 ] - [ -0.0001013500000000, 0.0000423800000000, -0.0001138000000000 ] - [ 0.0002031500000000, 0.0000007600000000, -0.0000018200000000 ] - [ -0.0001006500000000, 0.0000413900000000, 0.0001104300000000 ] - [ -0.0001013500000000, -0.0000423800000000, -0.0001138000000000 ] - [ 0.0002031500000000, -0.0000007600000000, -0.0000018200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1055537700000000, 0.0015843400000000 ] - [ -0.0000089200000000, -0.0038140000000000, 0.0031408700000000 ] - [ 0.0000089200000000, -0.0038140000000000, 0.0031408700000000 ] - [ 0.0000000000000000, 0.0094245000000000, -0.0029950000000000 ] - [ 0.0015311700000000, 0.0029802100000000, 0.0037500600000000 ] - [ -0.0015311700000000, 0.0029802100000000, 0.0037500600000000 ] - [ 0.0000000000000000, 0.0094330000000000, 0.0092842400000000 ] - [ -0.0015288000000000, 0.0029689500000000, 0.0025520800000000 ] - [ 0.0015288000000000, 0.0029689500000000, 0.0025520800000000 ] - [ 0.0000000000000000, 0.0000099200000000, 0.0031564500000000 ] - [ 0.0000000200000000, -0.0000028500000000, 0.0031562000000000 ] - [ -0.0000000200000000, -0.0000028500000000, 0.0031562000000000 ] - [ 0.0000000000000000, -0.0000010900000000, 0.0031777200000000 ] - [ -0.0000065300000000, -0.0000032400000000, 0.0031670700000000 ] - [ 0.0000065300000000, -0.0000032400000000, 0.0031670700000000 ] - [ 0.0000000000000000, -0.0000006400000000, 0.0031350100000000 ] - [ 0.0000061100000000, -0.0000028600000000, 0.0031459900000000 ] - [ -0.0000061100000000, -0.0000028600000000, 0.0031459900000000 ] - [ -0.0164637300000000, 0.0072813000000000, 0.0040296300000000 ] - [ 0.0164637300000000, 0.0072813000000000, 0.0040296300000000 ] - [ 0.0000000000000000, -0.0004925200000000, 0.0012974300000000 ] - [ -0.0000021900000000, 0.0023033200000000, 0.0031488700000000 ] - [ 0.0000021900000000, 0.0023033200000000, 0.0031488700000000 ] - [ 0.0000000000000000, 0.0013033000000000, 0.0031503900000000 ] - [ 0.0162573400000000, 0.0072479800000000, 0.0022872200000000 ] - [ -0.0162573400000000, 0.0072479800000000, 0.0022872200000000 ] - [ 0.0000000000000000, -0.0004880300000000, 0.0049979500000000 ] - [ 0.0000058100000000, -0.0000101600000000, 0.0031721700000000 ] - [ -0.0000058100000000, -0.0000101600000000, 0.0031721700000000 ] - [ 0.0000000000000000, -0.0000136600000000, 0.0031686000000000 ] - [ 0.0000000600000000, 0.0000207300000000, 0.0031565400000000 ] - [ -0.0000000600000000, 0.0000207300000000, 0.0031565400000000 ] - [ 0.0000000000000000, 0.0000287500000000, 0.0031567300000000 ] - [ -0.0000057700000000, -0.0000096900000000, 0.0031406700000000 ] - [ 0.0000057700000000, -0.0000096900000000, 0.0031406700000000 ] - [ 0.0000000000000000, -0.0000132600000000, 0.0031450000000000 ] - [ 0.0000000000000000, -0.0006176200000000, -0.0031515700000000 ] - [ -0.0000006200000000, -0.0003660000000000, -0.0031515800000000 ] - [ 0.0000006200000000, -0.0003660000000000, -0.0031515800000000 ] - [ 0.0000000000000000, 0.0003062500000000, -0.0030560000000000 ] - [ 0.0001693700000000, 0.0002925000000000, -0.0031447300000000 ] - [ -0.0001693700000000, 0.0002925000000000, -0.0031447300000000 ] - [ 0.0000000000000000, 0.0003085000000000, -0.0032470100000000 ] - [ -0.0001693600000000, 0.0002963500000000, -0.0031571400000000 ] - [ 0.0001693600000000, 0.0002963500000000, -0.0031571400000000 ] - [ 0.0000000000000000, -0.0058795900000000, -0.0030820200000000 ] - [ -0.0000339800000000, -0.0000066000000000, -0.0031267400000000 ] - [ 0.0000339800000000, -0.0000066000000000, -0.0031267400000000 ] - [ 0.0000000000000000, 0.0002001200000000, -0.0050913600000000 ] - [ 0.0003662300000000, 0.0003134900000000, -0.0039630800000000 ] - [ -0.0003662300000000, 0.0003134900000000, -0.0039630800000000 ] - [ 0.0000000000000000, 0.0002111800000000, -0.0012265900000000 ] - [ -0.0003667300000000, 0.0003199200000000, -0.0023512800000000 ] - [ 0.0003667300000000, 0.0003199200000000, -0.0023512800000000 ] - [ -0.0001453700000000, -0.0001270200000000, -0.0029741400000000 ] - [ 0.0001453700000000, -0.0001270200000000, -0.0029741400000000 ] - [ 0.0000000000000000, -0.0000122000000000, -0.0030527300000000 ] - [ 0.0000004000000000, 0.0003436600000000, -0.0031498600000000 ] - [ -0.0000004000000000, 0.0003436600000000, -0.0031498600000000 ] - [ 0.0000000000000000, -0.0000294900000000, -0.0031494300000000 ] - [ 0.0001460200000000, -0.0001262300000000, -0.0033293800000000 ] - [ -0.0001460200000000, -0.0001262300000000, -0.0033293800000000 ] - [ 0.0000000000000000, -0.0000118300000000, -0.0032505700000000 ] - [ -0.0004203700000000, -0.0007558400000000, -0.0042141400000000 ] - [ 0.0004203700000000, -0.0007558400000000, -0.0042141400000000 ] - [ 0.0000000000000000, -0.0002498500000000, -0.0032677600000000 ] - [ 0.0000002300000000, 0.0015514700000000, -0.0031555700000000 ] - [ -0.0000002300000000, 0.0015514700000000, -0.0031555700000000 ] - [ 0.0000000000000000, 0.0005840700000000, -0.0031555300000000 ] - [ 0.0004230600000000, -0.0007351900000000, -0.0020910200000000 ] - [ -0.0004230600000000, -0.0007351900000000, -0.0020910200000000 ] - [ 0.0000000000000000, -0.0002401500000000, -0.0030460700000000 ] - [ 0.0000000000000000, 0.0248651600000000, 0.0118204100000000 ] - [ -0.0062115100000000, 0.0022561600000000, -0.0107331200000000 ] - [ 0.0062115100000000, 0.0022561600000000, -0.0107331200000000 ] - [ 0.0000000000000000, -0.0103703500000000, -0.0087399200000000 ] - [ -0.0000005100000000, -0.0036031100000000, -0.0087418400000000 ] - [ 0.0000005100000000, -0.0036031100000000, -0.0087418400000000 ] - [ 0.0000000000000000, 0.0225400600000000, -0.0278582500000000 ] - [ 0.0062003900000000, 0.0022411100000000, -0.0067587100000000 ] - [ -0.0062003900000000, 0.0022411100000000, -0.0067587100000000 ] - [ 0.0000000000000000, 0.0000250500000000, -0.0087519100000000 ] - [ 0.0000086900000000, 0.0000304200000000, -0.0087397200000000 ] - [ -0.0000086900000000, 0.0000304200000000, -0.0087397200000000 ] - [ 0.0000000000000000, -0.0000515600000000, -0.0087480600000000 ] - [ -0.0000001900000000, -0.0000533700000000, -0.0087480400000000 ] - [ 0.0000001900000000, -0.0000533700000000, -0.0087480400000000 ] - [ 0.0000000000000000, 0.0000239800000000, -0.0087448100000000 ] - [ -0.0000083900000000, 0.0000289000000000, -0.0087567200000000 ] - [ 0.0000083900000000, 0.0000289000000000, -0.0087567200000000 ] - [ 0.0000000000000000, 0.0008462700000000, 0.0076374300000000 ] - [ -0.0002138100000000, 0.0007203500000000, 0.0083310800000000 ] - [ 0.0002138100000000, 0.0007203500000000, 0.0083310800000000 ] - [ 0.0000000000000000, -0.0017849900000000, 0.0087411600000000 ] - [ -0.0000025800000000, -0.0017177200000000, 0.0087391400000000 ] - [ 0.0000025800000000, -0.0017177200000000, 0.0087391400000000 ] - [ 0.0000000000000000, 0.0008395900000000, 0.0098455100000000 ] - [ 0.0002141700000000, 0.0007160500000000, 0.0091549200000000 ] - [ -0.0002141700000000, 0.0007160500000000, 0.0091549200000000 ] - [ 0.0000000000000000, 0.0009955400000000, 0.0103832800000000 ] - [ -0.0003543000000000, 0.0004244300000000, 0.0090370000000000 ] - [ 0.0003543000000000, 0.0004244300000000, 0.0090370000000000 ] - [ 0.0000000000000000, -0.0013892900000000, 0.0087443400000000 ] - [ 0.0000001700000000, -0.0008433900000000, 0.0087448500000000 ] - [ -0.0000001700000000, -0.0008433900000000, 0.0087448500000000 ] - [ 0.0000000000000000, 0.0009529000000000, 0.0071071700000000 ] - [ 0.0003584400000000, 0.0004016200000000, 0.0084448400000000 ] - [ -0.0003584400000000, 0.0004016200000000, 0.0084448400000000 ] - [ -0.0000336300000000, 0.0110489000000000, -0.0000025800000000 ] - [ 0.0000336300000000, 0.0110489000000000, -0.0000025800000000 ] - [ 0.0000000000000000, 0.0016781800000000, 0.0000156000000000 ] - [ 0.0017327400000000, -0.0037495800000000, 0.0039625800000000 ] - [ -0.0017327400000000, -0.0037495800000000, 0.0039625800000000 ] - [ 0.0000000000000000, -0.0008196800000000, 0.0009714200000000 ] - [ -0.0017353100000000, -0.0037514900000000, -0.0039398100000000 ] - [ 0.0017353100000000, -0.0037514900000000, -0.0039398100000000 ] - [ 0.0000000000000000, -0.0008246200000000, -0.0009524600000000 ] - [ -0.0000000400000000, 0.0001013800000000, -0.0000054900000000 ] - [ 0.0000000400000000, 0.0001013800000000, -0.0000054900000000 ] - [ 0.0000000000000000, 0.0000252300000000, -0.0000058300000000 ] - [ 0.0000507300000000, -0.0000476200000000, -0.0001496800000000 ] - [ -0.0000507300000000, -0.0000476200000000, -0.0001496800000000 ] - [ 0.0000000000000000, -0.0000063200000000, -0.0000366000000000 ] - [ -0.0000512800000000, -0.0000487200000000, 0.0001368300000000 ] - [ 0.0000512800000000, -0.0000487200000000, 0.0001368300000000 ] - [ 0.0000000000000000, -0.0000080000000000, 0.0000232400000000 ] - [ -0.0000031500000000, -0.0014394000000000, 0.0000001800000000 ] - [ 0.0000031500000000, -0.0014394000000000, 0.0000001800000000 ] - [ 0.0000000000000000, -0.0011298300000000, 0.0000016700000000 ] - [ -0.0019650000000000, 0.0022648100000000, 0.0023305300000000 ] - [ 0.0019650000000000, 0.0022648100000000, 0.0023305300000000 ] - [ 0.0000000000000000, 0.0005600600000000, 0.0005091900000000 ] - [ 0.0019573000000000, 0.0022577400000000, -0.0023222300000000 ] - [ -0.0019573000000000, 0.0022577400000000, -0.0023222300000000 ] - [ 0.0000000000000000, 0.0005590800000000, -0.0005072500000000 ] - [ 0.0000004500000000, -0.0001265100000000, 0.0000022000000000 ] - [ -0.0000004500000000, -0.0001265100000000, 0.0000022000000000 ] - [ 0.0000000000000000, -0.0001200400000000, 0.0000024300000000 ] - [ 0.0000448400000000, 0.0000246200000000, 0.0000079000000000 ] - [ -0.0000448400000000, 0.0000246200000000, 0.0000079000000000 ] - [ 0.0000000000000000, 0.0000707400000000, -0.0000695900000000 ] - [ -0.0000442100000000, 0.0000266600000000, -0.0000041200000000 ] - [ 0.0000442100000000, 0.0000266600000000, -0.0000041200000000 ] - [ 0.0000000000000000, 0.0000720200000000, 0.0000721400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0768498800000000 ] - [ -0.0013532100000000, 0.0000000000000000, 0.0004197200000000 ] - [ 0.0013532100000000, 0.0000000000000000, 0.0004197200000000 ] - [ 0.0000000000000000, 0.0061644400000000, -0.0042720800000000 ] - [ 0.0001274100000000, -0.0006026100000000, 0.0025458400000000 ] - [ -0.0001274100000000, -0.0006026100000000, 0.0025458400000000 ] - [ 0.0000000000000000, -0.0061644400000000, -0.0042720800000000 ] - [ 0.0001274100000000, 0.0006026100000000, 0.0025458400000000 ] - [ -0.0001274100000000, 0.0006026100000000, 0.0025458400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038696200000000 ] - [ -0.0000105500000000, 0.0000000000000000, 0.0038597300000000 ] - [ 0.0000105500000000, 0.0000000000000000, 0.0038597300000000 ] - [ 0.0000000000000000, -0.0000211800000000, 0.0038543900000000 ] - [ -0.0000087100000000, -0.0000103500000000, 0.0038717300000000 ] - [ 0.0000087100000000, -0.0000103500000000, 0.0038717300000000 ] - [ 0.0000000000000000, 0.0000211800000000, 0.0038543900000000 ] - [ -0.0000087100000000, 0.0000103500000000, 0.0038717300000000 ] - [ 0.0000087100000000, 0.0000103500000000, 0.0038717300000000 ] - [ 0.0009027900000000, -0.0024078300000000, -0.0023314000000000 ] - [ -0.0009027900000000, -0.0024078300000000, -0.0023314000000000 ] - [ 0.0000000000000000, -0.0005169700000000, 0.0024823900000000 ] - [ -0.0018541300000000, 0.0000000000000000, 0.0024800000000000 ] - [ 0.0018541300000000, 0.0000000000000000, 0.0024800000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020994400000000 ] - [ 0.0009027900000000, 0.0024078300000000, -0.0023314000000000 ] - [ -0.0009027900000000, 0.0024078300000000, -0.0023314000000000 ] - [ 0.0000000000000000, 0.0005169700000000, 0.0024823900000000 ] - [ 0.0000158100000000, -0.0000165600000000, 0.0038632900000000 ] - [ -0.0000158100000000, -0.0000165600000000, 0.0038632900000000 ] - [ 0.0000000000000000, -0.0000149200000000, 0.0038583700000000 ] - [ 0.0000115200000000, 0.0000000000000000, 0.0038580900000000 ] - [ -0.0000115200000000, 0.0000000000000000, 0.0038580900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038781200000000 ] - [ 0.0000158100000000, 0.0000165600000000, 0.0038632900000000 ] - [ -0.0000158100000000, 0.0000165600000000, 0.0038632900000000 ] - [ 0.0000000000000000, 0.0000149200000000, 0.0038583700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023728000000000 ] - [ 0.0001539000000000, 0.0000000000000000, -0.0024735700000000 ] - [ -0.0001539000000000, 0.0000000000000000, -0.0024735700000000 ] - [ 0.0000000000000000, 0.0000973200000000, -0.0024490100000000 ] - [ 0.0000400300000000, 0.0000091400000000, -0.0024193400000000 ] - [ -0.0000400300000000, 0.0000091400000000, -0.0024193400000000 ] - [ 0.0000000000000000, -0.0000973200000000, -0.0024490100000000 ] - [ 0.0000400300000000, -0.0000091400000000, -0.0024193400000000 ] - [ -0.0000400300000000, -0.0000091400000000, -0.0024193400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0169368000000000 ] - [ -0.0053411700000000, 0.0000000000000000, 0.0013366500000000 ] - [ 0.0053411700000000, 0.0000000000000000, 0.0013366500000000 ] - [ 0.0000000000000000, -0.0019265300000000, -0.0051770000000000 ] - [ 0.0000581100000000, -0.0008042800000000, -0.0039784700000000 ] - [ -0.0000581100000000, -0.0008042800000000, -0.0039784700000000 ] - [ 0.0000000000000000, 0.0019265300000000, -0.0051770000000000 ] - [ 0.0000581100000000, 0.0008042800000000, -0.0039784700000000 ] - [ -0.0000581100000000, 0.0008042800000000, -0.0039784700000000 ] - [ -0.0001772100000000, 0.0000675500000000, -0.0024333300000000 ] - [ 0.0001772100000000, 0.0000675500000000, -0.0024333300000000 ] - [ 0.0000000000000000, -0.0000439800000000, -0.0024732300000000 ] - [ -0.0000984500000000, 0.0000000000000000, -0.0024750800000000 ] - [ 0.0000984500000000, 0.0000000000000000, -0.0024750800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023733900000000 ] - [ -0.0001772100000000, -0.0000675500000000, -0.0024333300000000 ] - [ 0.0001772100000000, -0.0000675500000000, -0.0024333300000000 ] - [ 0.0000000000000000, 0.0000439800000000, -0.0024732300000000 ] - [ 0.0010576700000000, -0.0024248300000000, -0.0024932000000000 ] - [ -0.0010576700000000, -0.0024248300000000, -0.0024932000000000 ] - [ 0.0000000000000000, -0.0008836900000000, -0.0038343500000000 ] - [ 0.0001090600000000, 0.0000000000000000, -0.0038337400000000 ] - [ -0.0001090600000000, 0.0000000000000000, -0.0038337400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034841000000000 ] - [ 0.0010576700000000, 0.0024248300000000, -0.0024932000000000 ] - [ -0.0010576700000000, 0.0024248300000000, -0.0024932000000000 ] - [ 0.0000000000000000, 0.0008836900000000, -0.0038343500000000 ] - [ 0.0000000000000000, 0.0181677700000000, 0.0233012300000000 ] - [ -0.0002857500000000, 0.0007650500000000, -0.0074163600000000 ] - [ 0.0002857500000000, 0.0007650500000000, -0.0074163600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0101069400000000 ] - [ -0.0010692500000000, 0.0000000000000000, -0.0079682300000000 ] - [ 0.0010692500000000, 0.0000000000000000, -0.0079682300000000 ] - [ 0.0000000000000000, -0.0181677700000000, 0.0233012300000000 ] - [ -0.0002857500000000, -0.0007650500000000, -0.0074163600000000 ] - [ 0.0002857500000000, -0.0007650500000000, -0.0074163600000000 ] - [ 0.0000000000000000, 0.0001088200000000, -0.0096160900000000 ] - [ 0.0000593500000000, 0.0001243500000000, -0.0095656700000000 ] - [ -0.0000593500000000, 0.0001243500000000, -0.0095656700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0095315900000000 ] - [ 0.0000869700000000, 0.0000000000000000, -0.0095315900000000 ] - [ -0.0000869700000000, 0.0000000000000000, -0.0095315900000000 ] - [ 0.0000000000000000, -0.0001088200000000, -0.0096160900000000 ] - [ 0.0000593500000000, -0.0001243500000000, -0.0095656700000000 ] - [ -0.0000593500000000, -0.0001243500000000, -0.0095656700000000 ] - [ 0.0000000000000000, -0.0002517100000000, 0.0075364300000000 ] - [ -0.0006955900000000, -0.0001583300000000, 0.0080910100000000 ] - [ 0.0006955900000000, -0.0001583300000000, 0.0080910100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0079112700000000 ] - [ -0.0005843000000000, 0.0000000000000000, 0.0079920700000000 ] - [ 0.0005843000000000, 0.0000000000000000, 0.0079920700000000 ] - [ 0.0000000000000000, 0.0002517100000000, 0.0075364300000000 ] - [ -0.0006955900000000, 0.0001583300000000, 0.0080910100000000 ] - [ 0.0006955900000000, 0.0001583300000000, 0.0080910100000000 ] - [ 0.0000000000000000, 0.0059796000000000, 0.0069712800000000 ] - [ 0.0008973600000000, 0.0020627800000000, 0.0079172900000000 ] - [ -0.0008973600000000, 0.0020627800000000, 0.0079172900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088001000000000 ] - [ -0.0000532500000000, 0.0000000000000000, 0.0087662600000000 ] - [ 0.0000532500000000, 0.0000000000000000, 0.0087662600000000 ] - [ 0.0000000000000000, -0.0059796000000000, 0.0069712800000000 ] - [ 0.0008973600000000, -0.0020627800000000, 0.0079172900000000 ] - [ -0.0008973600000000, -0.0020627800000000, 0.0079172900000000 ] - [ -0.0009186700000000, 0.0000000000000000, 0.0089731500000000 ] - [ 0.0009186700000000, 0.0000000000000000, 0.0089731500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026301800000000 ] - [ 0.0013035700000000, 0.0017248800000000, 0.0034815700000000 ] - [ -0.0013035700000000, 0.0017248800000000, 0.0034815700000000 ] - [ 0.0000000000000000, 0.0005979600000000, 0.0017165600000000 ] - [ 0.0013035700000000, -0.0017248800000000, 0.0034815700000000 ] - [ -0.0013035700000000, -0.0017248800000000, 0.0034815700000000 ] - [ 0.0000000000000000, -0.0005979600000000, 0.0017165600000000 ] - [ 0.0000230500000000, 0.0000000000000000, -0.0017550200000000 ] - [ -0.0000230500000000, 0.0000000000000000, -0.0017550200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016311000000000 ] - [ -0.0000194900000000, -0.0000187200000000, -0.0016920100000000 ] - [ 0.0000194900000000, -0.0000187200000000, -0.0016920100000000 ] - [ 0.0000000000000000, 0.0000277900000000, -0.0016821100000000 ] - [ -0.0000194900000000, 0.0000187200000000, -0.0016920100000000 ] - [ 0.0000194900000000, 0.0000187200000000, -0.0016920100000000 ] - [ 0.0000000000000000, -0.0000277900000000, -0.0016821100000000 ] - [ -0.0011493300000000, 0.0000000000000000, 0.0016261100000000 ] - [ 0.0011493300000000, 0.0000000000000000, 0.0016261100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004743500000000 ] - [ -0.0010763300000000, 0.0007521600000000, 0.0010157200000000 ] - [ 0.0010763300000000, 0.0007521600000000, 0.0010157200000000 ] - [ 0.0000000000000000, -0.0001700500000000, -0.0003060800000000 ] - [ -0.0010763300000000, -0.0007521600000000, 0.0010157200000000 ] - [ 0.0010763300000000, -0.0007521600000000, 0.0010157200000000 ] - [ 0.0000000000000000, 0.0001700500000000, -0.0003060800000000 ] - [ 0.0001120500000000, 0.0000000000000000, 0.0005899800000000 ] - [ -0.0001120500000000, 0.0000000000000000, 0.0005899800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005946700000000 ] - [ 0.0001417200000000, -0.0002827200000000, 0.0005113100000000 ] - [ -0.0001417200000000, -0.0002827200000000, 0.0005113100000000 ] - [ 0.0000000000000000, -0.0001688400000000, 0.0003407600000000 ] - [ 0.0001417200000000, 0.0002827200000000, 0.0005113100000000 ] - [ -0.0001417200000000, 0.0002827200000000, 0.0005113100000000 ] - [ 0.0000000000000000, 0.0001688400000000, 0.0003407600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0835242600000000 ] - [ 0.0013525700000000, 0.0000000000000000, 0.0058975800000000 ] - [ -0.0013525700000000, 0.0000000000000000, 0.0058975800000000 ] - [ 0.0000000000000000, -0.0061156700000000, 0.0105552200000000 ] - [ -0.0001340700000000, 0.0005950300000000, 0.0037631300000000 ] - [ 0.0001340700000000, 0.0005950300000000, 0.0037631300000000 ] - [ 0.0000000000000000, 0.0061156700000000, 0.0105552200000000 ] - [ -0.0001340700000000, -0.0005950300000000, 0.0037631300000000 ] - [ 0.0001340700000000, -0.0005950300000000, 0.0037631300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024355600000000 ] - [ 0.0000107900000000, 0.0000000000000000, 0.0024449700000000 ] - [ -0.0000107900000000, 0.0000000000000000, 0.0024449700000000 ] - [ 0.0000000000000000, 0.0000215900000000, 0.0024496800000000 ] - [ 0.0000086700000000, 0.0000105600000000, 0.0024318700000000 ] - [ -0.0000086700000000, 0.0000105600000000, 0.0024318700000000 ] - [ 0.0000000000000000, -0.0000215900000000, 0.0024496800000000 ] - [ 0.0000086700000000, -0.0000105600000000, 0.0024318700000000 ] - [ -0.0000086700000000, -0.0000105600000000, 0.0024318700000000 ] - [ -0.0008396200000000, 0.0023399200000000, 0.0086487800000000 ] - [ 0.0008396200000000, 0.0023399200000000, 0.0086487800000000 ] - [ 0.0000000000000000, 0.0005168200000000, 0.0038329200000000 ] - [ 0.0018469100000000, 0.0000000000000000, 0.0038307900000000 ] - [ -0.0018469100000000, 0.0000000000000000, 0.0038307900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042099700000000 ] - [ -0.0008396200000000, -0.0023399200000000, 0.0086487800000000 ] - [ 0.0008396200000000, -0.0023399200000000, 0.0086487800000000 ] - [ 0.0000000000000000, -0.0005168200000000, 0.0038329200000000 ] - [ -0.0000157300000000, 0.0000170000000000, 0.0024412800000000 ] - [ 0.0000157300000000, 0.0000170000000000, 0.0024412800000000 ] - [ 0.0000000000000000, 0.0000155300000000, 0.0024473400000000 ] - [ -0.0000114500000000, 0.0000000000000000, 0.0024469000000000 ] - [ 0.0000114500000000, 0.0000000000000000, 0.0024469000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024260200000000 ] - [ -0.0000157300000000, -0.0000170000000000, 0.0024412800000000 ] - [ 0.0000157300000000, -0.0000170000000000, 0.0024412800000000 ] - [ 0.0000000000000000, -0.0000155300000000, 0.0024473400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039374200000000 ] - [ -0.0001525100000000, 0.0000000000000000, -0.0038354000000000 ] - [ 0.0001525100000000, 0.0000000000000000, -0.0038354000000000 ] - [ 0.0000000000000000, -0.0000938900000000, -0.0038624400000000 ] - [ -0.0000408200000000, -0.0000034500000000, -0.0038917700000000 ] - [ 0.0000408200000000, -0.0000034500000000, -0.0038917700000000 ] - [ 0.0000000000000000, 0.0000938900000000, -0.0038624400000000 ] - [ -0.0000408200000000, 0.0000034500000000, -0.0038917700000000 ] - [ 0.0000408200000000, 0.0000034500000000, -0.0038917700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0235571700000000 ] - [ 0.0053550400000000, 0.0000000000000000, -0.0076656500000000 ] - [ -0.0053550400000000, 0.0000000000000000, -0.0076656500000000 ] - [ 0.0000000000000000, 0.0019379500000000, -0.0011196400000000 ] - [ -0.0000564500000000, 0.0008070300000000, -0.0023233200000000 ] - [ 0.0000564500000000, 0.0008070300000000, -0.0023233200000000 ] - [ 0.0000000000000000, -0.0019379500000000, -0.0011196400000000 ] - [ -0.0000564500000000, -0.0008070300000000, -0.0023233200000000 ] - [ 0.0000564500000000, -0.0008070300000000, -0.0023233200000000 ] - [ 0.0001780700000000, -0.0000652000000000, -0.0038752600000000 ] - [ -0.0001780700000000, -0.0000652000000000, -0.0038752600000000 ] - [ 0.0000000000000000, 0.0000444000000000, -0.0038350100000000 ] - [ 0.0000988700000000, 0.0000000000000000, -0.0038370800000000 ] - [ -0.0000988700000000, 0.0000000000000000, -0.0038370800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039398200000000 ] - [ 0.0001780700000000, 0.0000652000000000, -0.0038752600000000 ] - [ -0.0001780700000000, 0.0000652000000000, -0.0038752600000000 ] - [ 0.0000000000000000, -0.0000444000000000, -0.0038350100000000 ] - [ -0.0010655100000000, 0.0024307800000000, -0.0038125900000000 ] - [ 0.0010655100000000, 0.0024307800000000, -0.0038125900000000 ] - [ 0.0000000000000000, 0.0008855000000000, -0.0024678100000000 ] - [ -0.0001124500000000, 0.0000000000000000, -0.0024672800000000 ] - [ 0.0001124500000000, 0.0000000000000000, -0.0024672800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028180500000000 ] - [ -0.0010655100000000, -0.0024307800000000, -0.0038125900000000 ] - [ 0.0010655100000000, -0.0024307800000000, -0.0038125900000000 ] - [ 0.0000000000000000, -0.0008855000000000, -0.0024678100000000 ] - [ 0.0000000000000000, -0.0173451300000000, -0.0405021300000000 ] - [ 0.0003104600000000, -0.0007725000000000, -0.0100590700000000 ] - [ -0.0003104600000000, -0.0007725000000000, -0.0100590700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0073993300000000 ] - [ 0.0010680100000000, 0.0000000000000000, -0.0095216300000000 ] - [ -0.0010680100000000, 0.0000000000000000, -0.0095216300000000 ] - [ 0.0000000000000000, 0.0173451300000000, -0.0405021300000000 ] - [ 0.0003104600000000, 0.0007725000000000, -0.0100590700000000 ] - [ -0.0003104600000000, 0.0007725000000000, -0.0100590700000000 ] - [ 0.0000000000000000, -0.0001100000000000, -0.0078705800000000 ] - [ -0.0000602600000000, -0.0001255200000000, -0.0079216500000000 ] - [ 0.0000602600000000, -0.0001255200000000, -0.0079216500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0079558400000000 ] - [ -0.0000886400000000, 0.0000000000000000, -0.0079556400000000 ] - [ 0.0000886400000000, 0.0000000000000000, -0.0079556400000000 ] - [ 0.0000000000000000, 0.0001100000000000, -0.0078705800000000 ] - [ -0.0000602600000000, 0.0001255200000000, -0.0079216500000000 ] - [ 0.0000602600000000, 0.0001255200000000, -0.0079216500000000 ] - [ 0.0000000000000000, 0.0002450700000000, 0.0099556400000000 ] - [ 0.0006929800000000, 0.0001483700000000, 0.0093986300000000 ] - [ -0.0006929800000000, 0.0001483700000000, 0.0093986300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0095865300000000 ] - [ 0.0005862300000000, 0.0000000000000000, 0.0095058500000000 ] - [ -0.0005862300000000, 0.0000000000000000, 0.0095058500000000 ] - [ 0.0000000000000000, -0.0002450700000000, 0.0099556400000000 ] - [ 0.0006929800000000, -0.0001483700000000, 0.0093986300000000 ] - [ -0.0006929800000000, -0.0001483700000000, 0.0093986300000000 ] - [ 0.0000000000000000, -0.0060155500000000, 0.0105129000000000 ] - [ -0.0009035300000000, -0.0020680200000000, 0.0095711600000000 ] - [ 0.0009035300000000, -0.0020680200000000, 0.0095711600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0086904000000000 ] - [ 0.0000517300000000, 0.0000000000000000, 0.0087201600000000 ] - [ -0.0000517300000000, 0.0000000000000000, 0.0087201600000000 ] - [ 0.0000000000000000, 0.0060155500000000, 0.0105129000000000 ] - [ -0.0009035300000000, 0.0020680200000000, 0.0095711600000000 ] - [ 0.0009035300000000, 0.0020680200000000, 0.0095711600000000 ] - [ 0.0003852700000000, 0.0000000000000000, -0.0092703400000000 ] - [ -0.0003852700000000, 0.0000000000000000, -0.0092703400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026445900000000 ] - [ -0.0012921200000000, -0.0017170800000000, -0.0035054000000000 ] - [ 0.0012921200000000, -0.0017170800000000, -0.0035054000000000 ] - [ 0.0000000000000000, -0.0005985400000000, -0.0017308500000000 ] - [ -0.0012921200000000, 0.0017170800000000, -0.0035054000000000 ] - [ 0.0012921200000000, 0.0017170800000000, -0.0035054000000000 ] - [ 0.0000000000000000, 0.0005985400000000, -0.0017308500000000 ] - [ -0.0000236100000000, 0.0000000000000000, 0.0017592000000000 ] - [ 0.0000236100000000, 0.0000000000000000, 0.0017592000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016350800000000 ] - [ 0.0000192900000000, 0.0000171600000000, 0.0016990600000000 ] - [ -0.0000192900000000, 0.0000171600000000, 0.0016990600000000 ] - [ 0.0000000000000000, -0.0000297400000000, 0.0016888800000000 ] - [ 0.0000192900000000, -0.0000171600000000, 0.0016990600000000 ] - [ -0.0000192900000000, -0.0000171600000000, 0.0016990600000000 ] - [ 0.0000000000000000, 0.0000297400000000, 0.0016888800000000 ] - [ 0.0011248200000000, 0.0000000000000000, -0.0015918700000000 ] - [ -0.0011248200000000, 0.0000000000000000, -0.0015918700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004696800000000 ] - [ 0.0010834100000000, -0.0007583600000000, -0.0010251400000000 ] - [ -0.0010834100000000, -0.0007583600000000, -0.0010251400000000 ] - [ 0.0000000000000000, 0.0001694400000000, 0.0003033200000000 ] - [ 0.0010834100000000, 0.0007583600000000, -0.0010251400000000 ] - [ -0.0010834100000000, 0.0007583600000000, -0.0010251400000000 ] - [ 0.0000000000000000, -0.0001694400000000, 0.0003033200000000 ] - [ -0.0001133900000000, 0.0000000000000000, -0.0005929900000000 ] - [ 0.0001133900000000, 0.0000000000000000, -0.0005929900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005963500000000 ] - [ -0.0001433400000000, 0.0002845200000000, -0.0005138000000000 ] - [ 0.0001433400000000, 0.0002845200000000, -0.0005138000000000 ] - [ 0.0000000000000000, 0.0001693400000000, -0.0003412800000000 ] - [ -0.0001433400000000, -0.0002845200000000, -0.0005138000000000 ] - [ 0.0001433400000000, -0.0002845200000000, -0.0005138000000000 ] - [ 0.0000000000000000, -0.0001693400000000, -0.0003412800000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0129251200000000, 0.0000526200000000, 0.0032013700000000 ] - [ -0.0048383600000000, 0.0062092000000000, 0.0034586900000000 ] - [ -0.0048272800000000, -0.0062038800000000, 0.0028615100000000 ] - [ 0.0129251200000000, -0.0000526200000000, 0.0032013700000000 ] - [ -0.0048383600000000, -0.0062092000000000, 0.0034586900000000 ] - [ -0.0048272800000000, 0.0062038800000000, 0.0028615100000000 ] - [ 0.0009031400000000, 0.0000000000000000, 0.0031436800000000 ] - [ -0.0004163300000000, 0.0000000000000000, 0.0042242900000000 ] - [ -0.0004223900000000, 0.0000000000000000, 0.0020865200000000 ] - [ 0.0001344200000000, 0.0000001500000000, 0.0031539400000000 ] - [ -0.0000711100000000, -0.0000084300000000, 0.0030941600000000 ] - [ -0.0000707700000000, 0.0000085900000000, 0.0032139500000000 ] - [ 0.0001344200000000, -0.0000001500000000, 0.0031539400000000 ] - [ -0.0000711100000000, 0.0000084300000000, 0.0030941600000000 ] - [ -0.0000707700000000, -0.0000085900000000, 0.0032139500000000 ] - [ 0.0001454700000000, 0.0000000000000000, 0.0031539300000000 ] - [ -0.0000734500000000, 0.0000000000000000, 0.0030663900000000 ] - [ -0.0000721600000000, 0.0000000000000000, 0.0032424300000000 ] - [ 0.0225011900000000, 0.0000000000000000, 0.0201709800000000 ] - [ 0.0249050000000000, 0.0000000000000000, -0.0153640600000000 ] - [ -0.0103699300000000, 0.0000000000000000, 0.0031752600000000 ] - [ 0.0022296600000000, 0.0011894900000000, 0.0039239000000000 ] - [ 0.0022664100000000, -0.0011871600000000, 0.0023859400000000 ] - [ -0.0036034400000000, -0.0000031900000000, 0.0031521100000000 ] - [ 0.0022296600000000, -0.0011894900000000, 0.0039239000000000 ] - [ 0.0022664100000000, 0.0011871600000000, 0.0023859400000000 ] - [ -0.0036034400000000, 0.0000031900000000, 0.0031521100000000 ] - [ 0.0000247300000000, 0.0000000000000000, 0.0032625800000000 ] - [ 0.0000246400000000, 0.0000000000000000, 0.0030453000000000 ] - [ -0.0000512200000000, 0.0000000000000000, 0.0031553100000000 ] - [ 0.0000296200000000, -0.0000124000000000, 0.0032794200000000 ] - [ 0.0000296400000000, 0.0000124500000000, 0.0030289500000000 ] - [ -0.0000531200000000, 0.0000000400000000, 0.0031546100000000 ] - [ 0.0000296200000000, 0.0000124000000000, 0.0032794200000000 ] - [ 0.0000296400000000, -0.0000124500000000, 0.0030289500000000 ] - [ -0.0000531200000000, -0.0000000400000000, 0.0031546100000000 ] - [ 0.0006860500000000, 0.0000003400000000, -0.0031558500000000 ] - [ -0.0004151800000000, 0.0002149600000000, -0.0038491900000000 ] - [ -0.0004144000000000, -0.0002123100000000, -0.0024594700000000 ] - [ 0.0006860500000000, -0.0000003400000000, -0.0031558500000000 ] - [ -0.0004151800000000, -0.0002149600000000, -0.0038491900000000 ] - [ -0.0004144000000000, 0.0002123100000000, -0.0024594700000000 ] - [ 0.0001140900000000, 0.0000000000000000, -0.0031567700000000 ] - [ -0.0000290500000000, 0.0000000000000000, -0.0037395600000000 ] - [ -0.0000274400000000, 0.0000000000000000, -0.0025679200000000 ] - [ 0.0027549800000000, 0.0000016500000000, -0.0031597500000000 ] - [ -0.0012837400000000, 0.0003565100000000, -0.0022530200000000 ] - [ -0.0012895000000000, -0.0003562400000000, -0.0040543500000000 ] - [ 0.0027549800000000, -0.0000016500000000, -0.0031597500000000 ] - [ -0.0012837400000000, -0.0003565100000000, -0.0022530200000000 ] - [ -0.0012895000000000, 0.0003562400000000, -0.0040543500000000 ] - [ 0.0009077000000000, 0.0000000000000000, -0.0031572100000000 ] - [ -0.0004445600000000, 0.0000000000000000, -0.0032073900000000 ] - [ -0.0004465500000000, 0.0000000000000000, -0.0031030400000000 ] - [ 0.0008430600000000, 0.0000000000000000, -0.0029066500000000 ] - [ 0.0008412900000000, 0.0000000000000000, -0.0034042200000000 ] - [ -0.0017853400000000, 0.0000000000000000, -0.0031547600000000 ] - [ 0.0007204700000000, 0.0003875600000000, -0.0030007500000000 ] - [ 0.0007153600000000, -0.0003876900000000, -0.0033072600000000 ] - [ -0.0017179100000000, -0.0000008100000000, -0.0031535800000000 ] - [ 0.0007204700000000, -0.0003875600000000, -0.0030007500000000 ] - [ 0.0007153600000000, 0.0003876900000000, -0.0033072600000000 ] - [ -0.0017179100000000, 0.0000008100000000, -0.0031535800000000 ] - [ 0.0009775700000000, 0.0000000000000000, -0.0091415200000000 ] - [ 0.0009703700000000, 0.0000000000000000, 0.0028525400000000 ] - [ -0.0013875200000000, 0.0000000000000000, -0.0031511200000000 ] - [ 0.0004112800000000, 0.0019461000000000, -0.0052172000000000 ] - [ 0.0004149500000000, -0.0019574600000000, -0.0010868300000000 ] - [ -0.0008436700000000, -0.0000018600000000, -0.0031527500000000 ] - [ 0.0004112800000000, -0.0019461000000000, -0.0052172000000000 ] - [ 0.0004149500000000, 0.0019574600000000, -0.0010868300000000 ] - [ -0.0008436700000000, 0.0000018600000000, -0.0031527500000000 ] - [ -0.1183620400000000, 0.0000000000000000, -0.0072742300000000 ] - [ 0.0325134400000000, 0.0000000000000000, -0.0029254600000000 ] - [ 0.0322710600000000, 0.0000000000000000, -0.0145879900000000 ] - [ -0.0043293300000000, -0.0000452700000000, -0.0087663400000000 ] - [ 0.0019861100000000, 0.0038352000000000, -0.0085197800000000 ] - [ 0.0019966200000000, -0.0038156800000000, -0.0089703800000000 ] - [ -0.0043293300000000, 0.0000452700000000, -0.0087663400000000 ] - [ 0.0019861100000000, -0.0038352000000000, -0.0085197800000000 ] - [ 0.0019966200000000, 0.0038156800000000, -0.0089703800000000 ] - [ -0.0002142100000000, 0.0000000000000000, -0.0087449400000000 ] - [ 0.0001115000000000, 0.0000000000000000, -0.0087703700000000 ] - [ 0.0001103900000000, 0.0000000000000000, -0.0087199600000000 ] - [ -0.0002440400000000, 0.0000001000000000, -0.0087447800000000 ] - [ 0.0001204100000000, -0.0000156900000000, -0.0087433900000000 ] - [ 0.0001216800000000, 0.0000159000000000, -0.0087468000000000 ] - [ -0.0002440400000000, -0.0000001000000000, -0.0087447800000000 ] - [ 0.0001204100000000, 0.0000156900000000, -0.0087433900000000 ] - [ 0.0001216800000000, -0.0000159000000000, -0.0087468000000000 ] - [ -0.0038715100000000, 0.0000000000000000, 0.0087441200000000 ] - [ 0.0020338100000000, 0.0000000000000000, 0.0107030600000000 ] - [ 0.0020343900000000, 0.0000000000000000, 0.0067909100000000 ] - [ -0.0031934200000000, 0.0000040100000000, 0.0087461900000000 ] - [ 0.0017996900000000, 0.0008615200000000, 0.0100327000000000 ] - [ 0.0018004800000000, -0.0008597400000000, 0.0074524500000000 ] - [ -0.0031934200000000, -0.0000040100000000, 0.0087461900000000 ] - [ 0.0017996900000000, -0.0008615200000000, 0.0100327000000000 ] - [ 0.0018004800000000, 0.0008597400000000, 0.0074524500000000 ] - [ -0.0047359100000000, 0.0000000000000000, 0.0087440100000000 ] - [ 0.0022934500000000, 0.0000000000000000, 0.0076799200000000 ] - [ 0.0022919300000000, 0.0000000000000000, 0.0098094100000000 ] - [ -0.0017932400000000, -0.0000005600000000, 0.0087463300000000 ] - [ 0.0008928500000000, 0.0005219700000000, 0.0083004600000000 ] - [ 0.0008935100000000, -0.0005213400000000, 0.0091879700000000 ] - [ -0.0017932400000000, 0.0000005600000000, 0.0087463300000000 ] - [ 0.0008928500000000, -0.0005219700000000, 0.0083004600000000 ] - [ 0.0008935100000000, 0.0005213400000000, 0.0091879700000000 ] - [ -0.0003970900000000, 0.0155768300000000, 0.0136672300000000 ] - [ -0.0004368000000000, -0.0156516600000000, -0.0137222800000000 ] - [ 0.0047187600000000, -0.0000085500000000, -0.0000082200000000 ] - [ -0.0003970900000000, -0.0155768300000000, 0.0136672300000000 ] - [ -0.0004368000000000, 0.0156516600000000, -0.0137222800000000 ] - [ 0.0047187600000000, 0.0000085500000000, -0.0000082200000000 ] - [ -0.0005942600000000, 0.0000000000000000, 0.0002134600000000 ] - [ -0.0006035800000000, 0.0000000000000000, -0.0001981000000000 ] - [ 0.0012178100000000, 0.0000000000000000, 0.0000009500000000 ] - [ -0.0002597100000000, 0.0000269200000000, -0.0005005500000000 ] - [ -0.0002580000000000, -0.0000267400000000, 0.0005029600000000 ] - [ 0.0005080000000000, -0.0000006000000000, -0.0000000300000000 ] - [ -0.0002597100000000, -0.0000269200000000, -0.0005005500000000 ] - [ -0.0002580000000000, 0.0000267400000000, 0.0005029600000000 ] - [ 0.0005080000000000, 0.0000006000000000, -0.0000000300000000 ] - [ -0.0002470800000000, 0.0000000000000000, -0.0003105900000000 ] - [ -0.0002430900000000, 0.0000000000000000, 0.0003119100000000 ] - [ 0.0004830800000000, 0.0000000000000000, -0.0000010300000000 ] - [ 0.0010556200000000, -0.0000188900000000, 0.0009993300000000 ] - [ 0.0010993600000000, -0.0000147100000000, -0.0009658100000000 ] - [ -0.0020733700000000, 0.0000050000000000, -0.0000046500000000 ] - [ 0.0010556200000000, 0.0000188900000000, 0.0009993300000000 ] - [ 0.0010993600000000, 0.0000147100000000, -0.0009658100000000 ] - [ -0.0020733700000000, -0.0000050000000000, -0.0000046500000000 ] - [ 0.0003452000000000, 0.0000000000000000, 0.0002623300000000 ] - [ 0.0003508900000000, 0.0000000000000000, -0.0002534800000000 ] - [ -0.0006264900000000, 0.0000000000000000, 0.0000008000000000 ] - [ 0.0001365500000000, 0.0000002100000000, -0.0000455100000000 ] - [ 0.0001373800000000, -0.0000001900000000, 0.0000447100000000 ] - [ -0.0002641400000000, 0.0000002800000000, 0.0000001200000000 ] - [ 0.0001365500000000, -0.0000002100000000, -0.0000455100000000 ] - [ 0.0001373800000000, 0.0000001900000000, 0.0000447100000000 ] - [ -0.0002641400000000, -0.0000002800000000, 0.0000001200000000 ] - [ 0.0000927900000000, 0.0000000000000000, -0.0001123300000000 ] - [ 0.0000934800000000, 0.0000000000000000, 0.0001118000000000 ] - [ -0.0001921700000000, 0.0000000000000000, -0.0000001000000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0192725700000000, 0.0348200400000000 ] - [ 0.0017860900000000, -0.0020086300000000, 0.0044848900000000 ] - [ -0.0017860900000000, -0.0020086300000000, 0.0044848900000000 ] - [ 0.0000000000000000, -0.0192725700000000, 0.0348200400000000 ] - [ 0.0017860900000000, 0.0020086300000000, 0.0044848900000000 ] - [ -0.0017860900000000, 0.0020086300000000, 0.0044848900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018081100000000 ] - [ 0.0006023000000000, 0.0000000000000000, 0.0039328300000000 ] - [ -0.0006023000000000, 0.0000000000000000, 0.0039328300000000 ] - [ 0.0000000000000000, -0.0000041400000000, 0.0022776500000000 ] - [ -0.0000338300000000, 0.0000086000000000, 0.0023286900000000 ] - [ 0.0000338300000000, 0.0000086000000000, 0.0023286900000000 ] - [ 0.0000000000000000, 0.0000041400000000, 0.0022776500000000 ] - [ -0.0000338300000000, -0.0000086000000000, 0.0023286900000000 ] - [ 0.0000338300000000, -0.0000086000000000, 0.0023286900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023643000000000 ] - [ -0.0000152400000000, 0.0000000000000000, 0.0023625000000000 ] - [ 0.0000152400000000, 0.0000000000000000, 0.0023625000000000 ] - [ 0.0192725700000000, 0.0000000000000000, 0.0348200400000000 ] - [ -0.0192725700000000, 0.0000000000000000, 0.0348200400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018081100000000 ] - [ -0.0020086300000000, 0.0017860900000000, 0.0044848900000000 ] - [ 0.0020086300000000, 0.0017860900000000, 0.0044848900000000 ] - [ 0.0000000000000000, 0.0006023000000000, 0.0039328300000000 ] - [ -0.0020086300000000, -0.0017860900000000, 0.0044848900000000 ] - [ 0.0020086300000000, -0.0017860900000000, 0.0044848900000000 ] - [ 0.0000000000000000, -0.0006023000000000, 0.0039328300000000 ] - [ -0.0000041400000000, 0.0000000000000000, 0.0022776500000000 ] - [ 0.0000041400000000, 0.0000000000000000, 0.0022776500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023643000000000 ] - [ 0.0000086000000000, -0.0000338300000000, 0.0023286900000000 ] - [ -0.0000086000000000, -0.0000338300000000, 0.0023286900000000 ] - [ 0.0000000000000000, -0.0000152400000000, 0.0023625000000000 ] - [ 0.0000086000000000, 0.0000338300000000, 0.0023286900000000 ] - [ -0.0000086000000000, 0.0000338300000000, 0.0023286900000000 ] - [ 0.0000000000000000, 0.0000152400000000, 0.0023625000000000 ] - [ 0.0000000000000000, 0.0011117400000000, -0.0043710600000000 ] - [ -0.0003595700000000, 0.0004137200000000, -0.0038097800000000 ] - [ 0.0003595700000000, 0.0004137200000000, -0.0038097800000000 ] - [ 0.0000000000000000, -0.0011117400000000, -0.0043710600000000 ] - [ -0.0003595700000000, -0.0004137200000000, -0.0038097800000000 ] - [ 0.0003595700000000, -0.0004137200000000, -0.0038097800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039949200000000 ] - [ 0.0001471900000000, 0.0000000000000000, -0.0039149800000000 ] - [ -0.0001471900000000, 0.0000000000000000, -0.0039149800000000 ] - [ 0.0000000000000000, -0.0016256000000000, -0.0049297100000000 ] - [ 0.0009166500000000, -0.0002973400000000, -0.0039871400000000 ] - [ -0.0009166500000000, -0.0002973400000000, -0.0039871400000000 ] - [ 0.0000000000000000, 0.0016256000000000, -0.0049297100000000 ] - [ 0.0009166500000000, 0.0002973400000000, -0.0039871400000000 ] - [ -0.0009166500000000, 0.0002973400000000, -0.0039871400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031027500000000 ] - [ 0.0002788700000000, 0.0000000000000000, -0.0031314100000000 ] - [ -0.0002788700000000, 0.0000000000000000, -0.0031314100000000 ] - [ 0.0011117400000000, 0.0000000000000000, -0.0043710600000000 ] - [ -0.0011117400000000, 0.0000000000000000, -0.0043710600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039949200000000 ] - [ 0.0004137200000000, -0.0003595700000000, -0.0038097800000000 ] - [ -0.0004137200000000, -0.0003595700000000, -0.0038097800000000 ] - [ 0.0000000000000000, 0.0001471900000000, -0.0039149800000000 ] - [ 0.0004137200000000, 0.0003595700000000, -0.0038097800000000 ] - [ -0.0004137200000000, 0.0003595700000000, -0.0038097800000000 ] - [ 0.0000000000000000, -0.0001471900000000, -0.0039149800000000 ] - [ -0.0016256000000000, 0.0000000000000000, -0.0049297100000000 ] - [ 0.0016256000000000, 0.0000000000000000, -0.0049297100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031027500000000 ] - [ -0.0002973400000000, 0.0009166500000000, -0.0039871400000000 ] - [ 0.0002973400000000, 0.0009166500000000, -0.0039871400000000 ] - [ 0.0000000000000000, 0.0002788700000000, -0.0031314100000000 ] - [ -0.0002973400000000, -0.0009166500000000, -0.0039871400000000 ] - [ 0.0002973400000000, -0.0009166500000000, -0.0039871400000000 ] - [ 0.0000000000000000, -0.0002788700000000, -0.0031314100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1472058400000000 ] - [ -0.0058733300000000, 0.0000000000000000, -0.0146764100000000 ] - [ 0.0058733300000000, 0.0000000000000000, -0.0146764100000000 ] - [ 0.0000000000000000, -0.0058733300000000, -0.0146764100000000 ] - [ -0.0002275700000000, -0.0002275700000000, -0.0116625500000000 ] - [ 0.0002275700000000, -0.0002275700000000, -0.0116625500000000 ] - [ 0.0000000000000000, 0.0058733300000000, -0.0146764100000000 ] - [ -0.0002275700000000, 0.0002275700000000, -0.0116625500000000 ] - [ 0.0002275700000000, 0.0002275700000000, -0.0116625500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0078083700000000 ] - [ 0.0000254400000000, 0.0000000000000000, -0.0077780300000000 ] - [ -0.0000254400000000, 0.0000000000000000, -0.0077780300000000 ] - [ 0.0000000000000000, 0.0000254400000000, -0.0077780300000000 ] - [ -0.0000018900000000, -0.0000018900000000, -0.0078072500000000 ] - [ 0.0000018900000000, -0.0000018900000000, -0.0078072500000000 ] - [ 0.0000000000000000, -0.0000254400000000, -0.0077780300000000 ] - [ -0.0000018900000000, 0.0000018900000000, -0.0078072500000000 ] - [ 0.0000018900000000, 0.0000018900000000, -0.0078072500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0138391700000000 ] - [ 0.0019655000000000, 0.0000000000000000, 0.0094674700000000 ] - [ -0.0019655000000000, 0.0000000000000000, 0.0094674700000000 ] - [ 0.0000000000000000, 0.0019655000000000, 0.0094674700000000 ] - [ 0.0012957400000000, 0.0012957400000000, 0.0091772700000000 ] - [ -0.0012957400000000, 0.0012957400000000, 0.0091772700000000 ] - [ 0.0000000000000000, -0.0019655000000000, 0.0094674700000000 ] - [ 0.0012957400000000, -0.0012957400000000, 0.0091772700000000 ] - [ -0.0012957400000000, -0.0012957400000000, 0.0091772700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0125735000000000 ] - [ -0.0010641000000000, 0.0000000000000000, 0.0097961500000000 ] - [ 0.0010641000000000, 0.0000000000000000, 0.0097961500000000 ] - [ 0.0000000000000000, -0.0010641000000000, 0.0097961500000000 ] - [ -0.0004453700000000, -0.0004453700000000, 0.0094925700000000 ] - [ 0.0004453700000000, -0.0004453700000000, 0.0094925700000000 ] - [ 0.0000000000000000, 0.0010641000000000, 0.0097961500000000 ] - [ -0.0004453700000000, 0.0004453700000000, 0.0094925700000000 ] - [ 0.0004453700000000, 0.0004453700000000, 0.0094925700000000 ] - [ 0.0079494400000000, 0.0079494400000000, 0.0077780800000000 ] - [ -0.0079494400000000, 0.0079494400000000, 0.0077780800000000 ] - [ 0.0000000000000000, 0.0006934700000000, -0.0000531900000000 ] - [ 0.0079494400000000, -0.0079494400000000, 0.0077780800000000 ] - [ -0.0079494400000000, -0.0079494400000000, 0.0077780800000000 ] - [ 0.0000000000000000, -0.0006934700000000, -0.0000531900000000 ] - [ 0.0006934700000000, 0.0000000000000000, -0.0000531900000000 ] - [ -0.0006934700000000, 0.0000000000000000, -0.0000531900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007509100000000 ] - [ -0.0002071700000000, -0.0002071700000000, 0.0021874100000000 ] - [ 0.0002071700000000, -0.0002071700000000, 0.0021874100000000 ] - [ 0.0000000000000000, 0.0000116700000000, 0.0017846000000000 ] - [ -0.0002071700000000, 0.0002071700000000, 0.0021874100000000 ] - [ 0.0002071700000000, 0.0002071700000000, 0.0021874100000000 ] - [ 0.0000000000000000, -0.0000116700000000, 0.0017846000000000 ] - [ 0.0000116700000000, 0.0000000000000000, 0.0017846000000000 ] - [ -0.0000116700000000, 0.0000000000000000, 0.0017846000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018327100000000 ] - [ 0.0004887300000000, 0.0004887300000000, 0.0000173200000000 ] - [ -0.0004887300000000, 0.0004887300000000, 0.0000173200000000 ] - [ 0.0000000000000000, -0.0006610600000000, 0.0016288700000000 ] - [ 0.0004887300000000, -0.0004887300000000, 0.0000173200000000 ] - [ -0.0004887300000000, -0.0004887300000000, 0.0000173200000000 ] - [ 0.0000000000000000, 0.0006610600000000, 0.0016288700000000 ] - [ -0.0006610600000000, 0.0000000000000000, 0.0016288700000000 ] - [ 0.0006610600000000, 0.0000000000000000, 0.0016288700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009292900000000 ] - [ -0.0000452900000000, -0.0000452900000000, -0.0006041900000000 ] - [ 0.0000452900000000, -0.0000452900000000, -0.0006041900000000 ] - [ 0.0000000000000000, -0.0000841600000000, -0.0005938100000000 ] - [ -0.0000452900000000, 0.0000452900000000, -0.0006041900000000 ] - [ 0.0000452900000000, 0.0000452900000000, -0.0006041900000000 ] - [ 0.0000000000000000, 0.0000841600000000, -0.0005938100000000 ] - [ -0.0000841600000000, 0.0000000000000000, -0.0005938100000000 ] - [ 0.0000841600000000, 0.0000000000000000, -0.0005938100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004929300000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0203908800000000, -0.0289837000000000 ] - [ -0.0017698200000000, 0.0019657400000000, 0.0018440200000000 ] - [ 0.0017698200000000, 0.0019657400000000, 0.0018440200000000 ] - [ 0.0000000000000000, 0.0203908800000000, -0.0289837000000000 ] - [ -0.0017698200000000, -0.0019657400000000, 0.0018440200000000 ] - [ 0.0017698200000000, -0.0019657400000000, 0.0018440200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045188000000000 ] - [ -0.0005968200000000, 0.0000000000000000, 0.0023812500000000 ] - [ 0.0005968200000000, 0.0000000000000000, 0.0023812500000000 ] - [ 0.0000000000000000, 0.0000040600000000, 0.0040216400000000 ] - [ 0.0000330800000000, -0.0000084800000000, 0.0039723900000000 ] - [ -0.0000330800000000, -0.0000084800000000, 0.0039723900000000 ] - [ 0.0000000000000000, -0.0000040600000000, 0.0040216400000000 ] - [ 0.0000330800000000, 0.0000084800000000, 0.0039723900000000 ] - [ -0.0000330800000000, 0.0000084800000000, 0.0039723900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039370900000000 ] - [ 0.0000149600000000, 0.0000000000000000, 0.0039377700000000 ] - [ -0.0000149600000000, 0.0000000000000000, 0.0039377700000000 ] - [ -0.0203908800000000, 0.0000000000000000, -0.0289837000000000 ] - [ 0.0203908800000000, 0.0000000000000000, -0.0289837000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045188000000000 ] - [ 0.0019657400000000, -0.0017698200000000, 0.0018440200000000 ] - [ -0.0019657400000000, -0.0017698200000000, 0.0018440200000000 ] - [ 0.0000000000000000, -0.0005968200000000, 0.0023812500000000 ] - [ 0.0019657400000000, 0.0017698200000000, 0.0018440200000000 ] - [ -0.0019657400000000, 0.0017698200000000, 0.0018440200000000 ] - [ 0.0000000000000000, 0.0005968200000000, 0.0023812500000000 ] - [ 0.0000040600000000, 0.0000000000000000, 0.0040216400000000 ] - [ -0.0000040600000000, 0.0000000000000000, 0.0040216400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039370900000000 ] - [ -0.0000084800000000, 0.0000330800000000, 0.0039723900000000 ] - [ 0.0000084800000000, 0.0000330800000000, 0.0039723900000000 ] - [ 0.0000000000000000, 0.0000149600000000, 0.0039377700000000 ] - [ -0.0000084800000000, -0.0000330800000000, 0.0039723900000000 ] - [ 0.0000084800000000, -0.0000330800000000, 0.0039723900000000 ] - [ 0.0000000000000000, -0.0000149600000000, 0.0039377700000000 ] - [ 0.0000000000000000, -0.0010963900000000, -0.0019499200000000 ] - [ 0.0003565100000000, -0.0004100800000000, -0.0025029800000000 ] - [ -0.0003565100000000, -0.0004100800000000, -0.0025029800000000 ] - [ 0.0000000000000000, 0.0010963900000000, -0.0019499200000000 ] - [ 0.0003565100000000, 0.0004100800000000, -0.0025029800000000 ] - [ -0.0003565100000000, 0.0004100800000000, -0.0025029800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023203100000000 ] - [ -0.0001465800000000, 0.0000000000000000, -0.0023997400000000 ] - [ 0.0001465800000000, 0.0000000000000000, -0.0023997400000000 ] - [ 0.0000000000000000, 0.0016506200000000, -0.0013886100000000 ] - [ -0.0009103000000000, 0.0002952900000000, -0.0023329000000000 ] - [ 0.0009103000000000, 0.0002952900000000, -0.0023329000000000 ] - [ 0.0000000000000000, -0.0016506200000000, -0.0013886100000000 ] - [ -0.0009103000000000, -0.0002952900000000, -0.0023329000000000 ] - [ 0.0009103000000000, -0.0002952900000000, -0.0023329000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032117400000000 ] - [ -0.0002767100000000, 0.0000000000000000, -0.0031796200000000 ] - [ 0.0002767100000000, 0.0000000000000000, -0.0031796200000000 ] - [ -0.0010963900000000, 0.0000000000000000, -0.0019499200000000 ] - [ 0.0010963900000000, 0.0000000000000000, -0.0019499200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023203100000000 ] - [ -0.0004100800000000, 0.0003565100000000, -0.0025029800000000 ] - [ 0.0004100800000000, 0.0003565100000000, -0.0025029800000000 ] - [ 0.0000000000000000, -0.0001465800000000, -0.0023997400000000 ] - [ -0.0004100800000000, -0.0003565100000000, -0.0025029800000000 ] - [ 0.0004100800000000, -0.0003565100000000, -0.0025029800000000 ] - [ 0.0000000000000000, 0.0001465800000000, -0.0023997400000000 ] - [ 0.0016506200000000, 0.0000000000000000, -0.0013886100000000 ] - [ -0.0016506200000000, 0.0000000000000000, -0.0013886100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032117400000000 ] - [ 0.0002952900000000, -0.0009103000000000, -0.0023329000000000 ] - [ -0.0002952900000000, -0.0009103000000000, -0.0023329000000000 ] - [ 0.0000000000000000, -0.0002767100000000, -0.0031796200000000 ] - [ 0.0002952900000000, 0.0009103000000000, -0.0023329000000000 ] - [ -0.0002952900000000, 0.0009103000000000, -0.0023329000000000 ] - [ 0.0000000000000000, 0.0002767100000000, -0.0031796200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1318107200000000 ] - [ 0.0057885700000000, 0.0000000000000000, -0.0029296400000000 ] - [ -0.0057885700000000, 0.0000000000000000, -0.0029296400000000 ] - [ 0.0000000000000000, 0.0057885700000000, -0.0029296400000000 ] - [ 0.0002222900000000, 0.0002222900000000, -0.0058614900000000 ] - [ -0.0002222900000000, 0.0002222900000000, -0.0058614900000000 ] - [ 0.0000000000000000, -0.0057885700000000, -0.0029296400000000 ] - [ 0.0002222900000000, -0.0002222900000000, -0.0058614900000000 ] - [ -0.0002222900000000, -0.0002222900000000, -0.0058614900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0096743600000000 ] - [ -0.0000251400000000, 0.0000000000000000, -0.0097051500000000 ] - [ 0.0000251400000000, 0.0000000000000000, -0.0097051500000000 ] - [ 0.0000000000000000, -0.0000251400000000, -0.0097051500000000 ] - [ 0.0000016700000000, 0.0000016700000000, -0.0096760700000000 ] - [ -0.0000016700000000, 0.0000016700000000, -0.0096760700000000 ] - [ 0.0000000000000000, 0.0000251400000000, -0.0097051500000000 ] - [ 0.0000016700000000, -0.0000016700000000, -0.0096760700000000 ] - [ -0.0000016700000000, -0.0000016700000000, -0.0096760700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037180400000000 ] - [ -0.0019470100000000, 0.0000000000000000, 0.0080291900000000 ] - [ 0.0019470100000000, 0.0000000000000000, 0.0080291900000000 ] - [ 0.0000000000000000, -0.0019470100000000, 0.0080291900000000 ] - [ -0.0012850400000000, -0.0012850400000000, 0.0083159400000000 ] - [ 0.0012850400000000, -0.0012850400000000, 0.0083159400000000 ] - [ 0.0000000000000000, 0.0019470100000000, 0.0080291900000000 ] - [ -0.0012850400000000, 0.0012850400000000, 0.0083159400000000 ] - [ 0.0012850400000000, 0.0012850400000000, 0.0083159400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048966200000000 ] - [ 0.0010653100000000, 0.0000000000000000, 0.0077091900000000 ] - [ -0.0010653100000000, 0.0000000000000000, 0.0077091900000000 ] - [ 0.0000000000000000, 0.0010653100000000, 0.0077091900000000 ] - [ 0.0004413000000000, 0.0004413000000000, 0.0080066600000000 ] - [ -0.0004413000000000, 0.0004413000000000, 0.0080066600000000 ] - [ 0.0000000000000000, -0.0010653100000000, 0.0077091900000000 ] - [ 0.0004413000000000, -0.0004413000000000, 0.0080066600000000 ] - [ -0.0004413000000000, -0.0004413000000000, 0.0080066600000000 ] - [ -0.0079879100000000, -0.0079879100000000, -0.0077417200000000 ] - [ 0.0079879100000000, -0.0079879100000000, -0.0077417200000000 ] - [ 0.0000000000000000, -0.0006895500000000, 0.0000607200000000 ] - [ -0.0079879100000000, 0.0079879100000000, -0.0077417200000000 ] - [ 0.0079879100000000, 0.0079879100000000, -0.0077417200000000 ] - [ 0.0000000000000000, 0.0006895500000000, 0.0000607200000000 ] - [ -0.0006895500000000, 0.0000000000000000, 0.0000607200000000 ] - [ 0.0006895500000000, 0.0000000000000000, 0.0000607200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007517400000000 ] - [ 0.0002041400000000, 0.0002041400000000, -0.0021676100000000 ] - [ -0.0002041400000000, 0.0002041400000000, -0.0021676100000000 ] - [ 0.0000000000000000, -0.0000109800000000, -0.0017696100000000 ] - [ 0.0002041400000000, -0.0002041400000000, -0.0021676100000000 ] - [ -0.0002041400000000, -0.0002041400000000, -0.0021676100000000 ] - [ 0.0000000000000000, 0.0000109800000000, -0.0017696100000000 ] - [ -0.0000109800000000, 0.0000000000000000, -0.0017696100000000 ] - [ 0.0000109800000000, 0.0000000000000000, -0.0017696100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018172300000000 ] - [ -0.0004831600000000, -0.0004831600000000, -0.0000169400000000 ] - [ 0.0004831600000000, -0.0004831600000000, -0.0000169400000000 ] - [ 0.0000000000000000, 0.0006619900000000, -0.0016173300000000 ] - [ -0.0004831600000000, 0.0004831600000000, -0.0000169400000000 ] - [ 0.0004831600000000, 0.0004831600000000, -0.0000169400000000 ] - [ 0.0000000000000000, -0.0006619900000000, -0.0016173300000000 ] - [ 0.0006619900000000, 0.0000000000000000, -0.0016173300000000 ] - [ -0.0006619900000000, 0.0000000000000000, -0.0016173300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009142700000000 ] - [ 0.0000449300000000, 0.0000449300000000, 0.0005983100000000 ] - [ -0.0000449300000000, 0.0000449300000000, 0.0005983100000000 ] - [ 0.0000000000000000, 0.0000847400000000, 0.0005888300000000 ] - [ 0.0000449300000000, -0.0000449300000000, 0.0005983100000000 ] - [ -0.0000449300000000, -0.0000449300000000, 0.0005983100000000 ] - [ 0.0000000000000000, -0.0000847400000000, 0.0005888300000000 ] - [ 0.0000847400000000, 0.0000000000000000, 0.0005888300000000 ] - [ -0.0000847400000000, 0.0000000000000000, 0.0005888300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004873900000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0137952700000000, 0.0000000000000000, 0.0028364700000000 ] - [ -0.0041222800000000, 0.0000000000000000, 0.0031462200000000 ] - [ 0.0128069400000000, 0.0000000000000000, 0.0041352100000000 ] - [ 0.0007127900000000, -0.0017318600000000, 0.0044541000000000 ] - [ -0.0013991100000000, -0.0000016800000000, 0.0031542500000000 ] - [ 0.0007013000000000, 0.0017358400000000, 0.0018587700000000 ] - [ 0.0007127900000000, 0.0017318600000000, 0.0044541000000000 ] - [ -0.0013991100000000, 0.0000016800000000, 0.0031542500000000 ] - [ 0.0007013000000000, -0.0017358400000000, 0.0018587700000000 ] - [ 0.0000529500000000, 0.0000000000000000, 0.0031770800000000 ] - [ -0.0001038100000000, 0.0000000000000000, 0.0031532800000000 ] - [ 0.0000536900000000, 0.0000000000000000, 0.0031304700000000 ] - [ 0.0000143400000000, -0.0000508100000000, 0.0031342700000000 ] - [ -0.0000288300000000, 0.0000007900000000, 0.0031535200000000 ] - [ 0.0000144400000000, 0.0000514300000000, 0.0031732100000000 ] - [ 0.0000143400000000, 0.0000508100000000, 0.0031342700000000 ] - [ -0.0000288300000000, -0.0000007900000000, 0.0031535200000000 ] - [ 0.0000144400000000, -0.0000514300000000, 0.0031732100000000 ] - [ 0.0110489000000000, -0.0000415900000000, 0.0031343400000000 ] - [ -0.0037510200000000, -0.0024193900000000, 0.0014226300000000 ] - [ -0.0037494600000000, 0.0024096600000000, 0.0048652100000000 ] - [ 0.0016783900000000, 0.0000000000000000, 0.0031595300000000 ] - [ -0.0008197900000000, 0.0000000000000000, 0.0025547400000000 ] - [ -0.0008241400000000, 0.0000000000000000, 0.0037515000000000 ] - [ 0.0110489000000000, 0.0000415900000000, 0.0031343400000000 ] - [ -0.0037510200000000, 0.0024193900000000, 0.0014226300000000 ] - [ -0.0037494600000000, -0.0024096600000000, 0.0048652100000000 ] - [ 0.0001016600000000, -0.0000001600000000, 0.0031536000000000 ] - [ -0.0000482700000000, -0.0000372800000000, 0.0031715000000000 ] - [ -0.0000478800000000, 0.0000375900000000, 0.0031354800000000 ] - [ 0.0000249000000000, 0.0000000000000000, 0.0031536800000000 ] - [ -0.0000067900000000, 0.0000000000000000, 0.0031251200000000 ] - [ -0.0000071500000000, 0.0000000000000000, 0.0031825000000000 ] - [ 0.0001016600000000, 0.0000001600000000, 0.0031536000000000 ] - [ -0.0000482700000000, 0.0000372800000000, 0.0031715000000000 ] - [ -0.0000478800000000, -0.0000375900000000, 0.0031354800000000 ] - [ 0.0000529500000000, 0.0000000000000000, -0.0031770800000000 ] - [ -0.0001038100000000, 0.0000000000000000, -0.0031532800000000 ] - [ 0.0000536900000000, 0.0000000000000000, -0.0031304700000000 ] - [ 0.0000143400000000, -0.0000508100000000, -0.0031342700000000 ] - [ -0.0000288300000000, 0.0000007900000000, -0.0031535200000000 ] - [ 0.0000144400000000, 0.0000514300000000, -0.0031732100000000 ] - [ 0.0000143400000000, 0.0000508100000000, -0.0031342700000000 ] - [ -0.0000288300000000, -0.0000007900000000, -0.0031535200000000 ] - [ 0.0000144400000000, -0.0000514300000000, -0.0031732100000000 ] - [ 0.0137952700000000, 0.0000000000000000, -0.0028364700000000 ] - [ -0.0041222800000000, 0.0000000000000000, -0.0031462200000000 ] - [ 0.0128069400000000, 0.0000000000000000, -0.0041352100000000 ] - [ 0.0007127900000000, -0.0017318600000000, -0.0044541000000000 ] - [ -0.0013991100000000, -0.0000016800000000, -0.0031542500000000 ] - [ 0.0007013000000000, 0.0017358400000000, -0.0018587700000000 ] - [ 0.0007127900000000, 0.0017318600000000, -0.0044541000000000 ] - [ -0.0013991100000000, 0.0000016800000000, -0.0031542500000000 ] - [ 0.0007013000000000, -0.0017358400000000, -0.0018587700000000 ] - [ 0.0001016600000000, -0.0000001600000000, -0.0031536000000000 ] - [ -0.0000482700000000, -0.0000372800000000, -0.0031715000000000 ] - [ -0.0000478800000000, 0.0000375900000000, -0.0031354800000000 ] - [ 0.0000249000000000, 0.0000000000000000, -0.0031536800000000 ] - [ -0.0000067900000000, 0.0000000000000000, -0.0031251200000000 ] - [ -0.0000071500000000, 0.0000000000000000, -0.0031825000000000 ] - [ 0.0001016600000000, 0.0000001600000000, -0.0031536000000000 ] - [ -0.0000482700000000, 0.0000372800000000, -0.0031715000000000 ] - [ -0.0000478800000000, -0.0000375900000000, -0.0031354800000000 ] - [ 0.0110489000000000, -0.0000415900000000, -0.0031343400000000 ] - [ -0.0037510200000000, -0.0024193900000000, -0.0014226300000000 ] - [ -0.0037494600000000, 0.0024096600000000, -0.0048652100000000 ] - [ 0.0016783900000000, 0.0000000000000000, -0.0031595300000000 ] - [ -0.0008197900000000, 0.0000000000000000, -0.0025547400000000 ] - [ -0.0008241400000000, 0.0000000000000000, -0.0037515000000000 ] - [ 0.0110489000000000, 0.0000415900000000, -0.0031343400000000 ] - [ -0.0037510200000000, 0.0024193900000000, -0.0014226300000000 ] - [ -0.0037494600000000, -0.0024096600000000, -0.0048652100000000 ] - [ -0.0004488800000000, 0.0156580800000000, -0.0007485200000000 ] - [ 0.0047171100000000, 0.0000021700000000, -0.0087422900000000 ] - [ -0.0003839000000000, -0.0155719400000000, -0.0166869200000000 ] - [ -0.0006017300000000, 0.0000000000000000, -0.0080550700000000 ] - [ 0.0012156900000000, 0.0000000000000000, -0.0087450200000000 ] - [ -0.0005949800000000, 0.0000000000000000, -0.0094388600000000 ] - [ -0.0004488800000000, -0.0156580800000000, -0.0007485200000000 ] - [ 0.0047171100000000, -0.0000021700000000, -0.0087422900000000 ] - [ -0.0003839000000000, 0.0155719400000000, -0.0166869200000000 ] - [ -0.0002606300000000, 0.0000251700000000, -0.0089506400000000 ] - [ 0.0005092400000000, -0.0000009700000000, -0.0087443500000000 ] - [ -0.0002595900000000, -0.0000269000000000, -0.0085396000000000 ] - [ -0.0002450100000000, 0.0000000000000000, -0.0087339600000000 ] - [ 0.0004825700000000, 0.0000000000000000, -0.0087457800000000 ] - [ -0.0002439500000000, 0.0000000000000000, -0.0087565400000000 ] - [ -0.0002606300000000, -0.0000251700000000, -0.0089506400000000 ] - [ 0.0005092400000000, 0.0000009700000000, -0.0087443500000000 ] - [ -0.0002595900000000, 0.0000269000000000, -0.0085396000000000 ] - [ -0.0002606300000000, 0.0000251700000000, 0.0089506400000000 ] - [ 0.0005092400000000, -0.0000009700000000, 0.0087443500000000 ] - [ -0.0002595900000000, -0.0000269000000000, 0.0085396000000000 ] - [ -0.0002450100000000, 0.0000000000000000, 0.0087339600000000 ] - [ 0.0004825700000000, 0.0000000000000000, 0.0087457800000000 ] - [ -0.0002439500000000, 0.0000000000000000, 0.0087565400000000 ] - [ -0.0002606300000000, -0.0000251700000000, 0.0089506400000000 ] - [ 0.0005092400000000, 0.0000009700000000, 0.0087443500000000 ] - [ -0.0002595900000000, 0.0000269000000000, 0.0085396000000000 ] - [ -0.0004488800000000, 0.0156580800000000, 0.0007485200000000 ] - [ 0.0047171100000000, 0.0000021700000000, 0.0087422900000000 ] - [ -0.0003839000000000, -0.0155719400000000, 0.0166869200000000 ] - [ -0.0006017300000000, 0.0000000000000000, 0.0080550700000000 ] - [ 0.0012156900000000, 0.0000000000000000, 0.0087450200000000 ] - [ -0.0005949800000000, 0.0000000000000000, 0.0094388600000000 ] - [ -0.0004488800000000, -0.0156580800000000, 0.0007485200000000 ] - [ 0.0047171100000000, -0.0000021700000000, 0.0087422900000000 ] - [ -0.0003839000000000, 0.0155719400000000, 0.0166869200000000 ] - [ -0.1127686700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0195290100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0193039000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0041330400000000, -0.0000263600000000, 0.0000000000000000 ] - [ 0.0017802000000000, 0.0018835300000000, 0.0000000000000000 ] - [ 0.0017808600000000, -0.0018731600000000, 0.0000000000000000 ] - [ -0.0041330400000000, 0.0000263600000000, 0.0000000000000000 ] - [ 0.0017802000000000, -0.0018835300000000, 0.0000000000000000 ] - [ 0.0017808600000000, 0.0018731600000000, 0.0000000000000000 ] - [ -0.0000196200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000136200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000138900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000707200000000, -0.0000005700000000, 0.0000000000000000 ] - [ -0.0000332900000000, 0.0000542500000000, 0.0000000000000000 ] - [ -0.0000333500000000, -0.0000549700000000, 0.0000000000000000 ] - [ 0.0000707200000000, 0.0000005700000000, 0.0000000000000000 ] - [ -0.0000332900000000, -0.0000542500000000, 0.0000000000000000 ] - [ -0.0000333500000000, 0.0000549700000000, 0.0000000000000000 ] - [ 0.0007935000000000, 0.0000000000000000, -0.0000011100000000 ] - [ -0.0003789300000000, 0.0000000000000000, -0.0004089600000000 ] - [ -0.0003846900000000, 0.0000000000000000, 0.0004130600000000 ] - [ 0.0009736300000000, -0.0000006600000000, -0.0000002000000000 ] - [ -0.0004677200000000, -0.0002666300000000, -0.0004744600000000 ] - [ -0.0004675300000000, 0.0002651700000000, 0.0004721400000000 ] - [ 0.0009736300000000, 0.0000006600000000, -0.0000002000000000 ] - [ -0.0004677200000000, 0.0002666300000000, -0.0004744600000000 ] - [ -0.0004675300000000, -0.0002651700000000, 0.0004721400000000 ] - [ 0.0007935000000000, 0.0000000000000000, 0.0000011100000000 ] - [ -0.0003789300000000, 0.0000000000000000, 0.0004089600000000 ] - [ -0.0003846900000000, 0.0000000000000000, -0.0004130600000000 ] - [ 0.0009736300000000, -0.0000006600000000, 0.0000002000000000 ] - [ -0.0004677200000000, -0.0002666300000000, 0.0004744600000000 ] - [ -0.0004675300000000, 0.0002651700000000, -0.0004721400000000 ] - [ 0.0009736300000000, 0.0000006600000000, 0.0000002000000000 ] - [ -0.0004677200000000, 0.0002666300000000, 0.0004744600000000 ] - [ -0.0004675300000000, -0.0002651700000000, -0.0004721400000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0025414600000000, 0.0000000000000000, 0.0124534400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057887100000000 ] - [ -0.0025414600000000, 0.0000000000000000, 0.0124534400000000 ] - [ -0.0013945400000000, -0.0039507700000000, 0.0066449400000000 ] - [ 0.0000000000000000, -0.0009614600000000, 0.0048773800000000 ] - [ 0.0013945400000000, -0.0039507700000000, 0.0066449400000000 ] - [ -0.0013945400000000, 0.0039507700000000, 0.0066449400000000 ] - [ 0.0000000000000000, 0.0009614600000000, 0.0048773800000000 ] - [ 0.0013945400000000, 0.0039507700000000, 0.0066449400000000 ] - [ 0.0001305700000000, 0.0000000000000000, 0.0013963100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015188400000000 ] - [ -0.0001305700000000, 0.0000000000000000, 0.0013963100000000 ] - [ 0.0000222800000000, 0.0001421400000000, 0.0014579600000000 ] - [ 0.0000000000000000, 0.0000298000000000, 0.0014677200000000 ] - [ -0.0000222800000000, 0.0001421400000000, 0.0014579600000000 ] - [ 0.0000222800000000, -0.0001421400000000, 0.0014579600000000 ] - [ 0.0000000000000000, -0.0000298000000000, 0.0014677200000000 ] - [ -0.0000222800000000, -0.0001421400000000, 0.0014579600000000 ] - [ 0.0000000000000000, 0.0025414600000000, 0.0124534400000000 ] - [ -0.0039507700000000, -0.0013945400000000, 0.0066449400000000 ] - [ 0.0039507700000000, -0.0013945400000000, 0.0066449400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057887100000000 ] - [ -0.0009614600000000, 0.0000000000000000, 0.0048773800000000 ] - [ 0.0009614600000000, 0.0000000000000000, 0.0048773800000000 ] - [ 0.0000000000000000, -0.0025414600000000, 0.0124534400000000 ] - [ -0.0039507700000000, 0.0013945400000000, 0.0066449400000000 ] - [ 0.0039507700000000, 0.0013945400000000, 0.0066449400000000 ] - [ 0.0000000000000000, 0.0001305700000000, 0.0013963100000000 ] - [ 0.0001421400000000, 0.0000222800000000, 0.0014579600000000 ] - [ -0.0001421400000000, 0.0000222800000000, 0.0014579600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015188400000000 ] - [ 0.0000298000000000, 0.0000000000000000, 0.0014677200000000 ] - [ -0.0000298000000000, 0.0000000000000000, 0.0014677200000000 ] - [ 0.0000000000000000, -0.0001305700000000, 0.0013963100000000 ] - [ 0.0001421400000000, -0.0000222800000000, 0.0014579600000000 ] - [ -0.0001421400000000, -0.0000222800000000, 0.0014579600000000 ] - [ -0.0001333500000000, 0.0000000000000000, -0.0049110400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047855700000000 ] - [ 0.0001333500000000, 0.0000000000000000, -0.0049110400000000 ] - [ -0.0000226900000000, -0.0001445800000000, -0.0048491800000000 ] - [ 0.0000000000000000, -0.0000298800000000, -0.0048387800000000 ] - [ 0.0000226900000000, -0.0001445800000000, -0.0048491800000000 ] - [ -0.0000226900000000, 0.0001445800000000, -0.0048491800000000 ] - [ 0.0000000000000000, 0.0000298800000000, -0.0048387800000000 ] - [ 0.0000226900000000, 0.0001445800000000, -0.0048491800000000 ] - [ -0.0020651900000000, 0.0000000000000000, 0.0057938900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005143900000000 ] - [ 0.0020651900000000, 0.0000000000000000, 0.0057938900000000 ] - [ 0.0013991600000000, 0.0039512900000000, 0.0003419600000000 ] - [ 0.0000000000000000, 0.0009623000000000, -0.0014295100000000 ] - [ -0.0013991600000000, 0.0039512900000000, 0.0003419600000000 ] - [ 0.0013991600000000, -0.0039512900000000, 0.0003419600000000 ] - [ 0.0000000000000000, -0.0009623000000000, -0.0014295100000000 ] - [ -0.0013991600000000, -0.0039512900000000, 0.0003419600000000 ] - [ 0.0000000000000000, -0.0001333500000000, -0.0049110400000000 ] - [ -0.0001445800000000, -0.0000226900000000, -0.0048491800000000 ] - [ 0.0001445800000000, -0.0000226900000000, -0.0048491800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047855700000000 ] - [ -0.0000298800000000, 0.0000000000000000, -0.0048387800000000 ] - [ 0.0000298800000000, 0.0000000000000000, -0.0048387800000000 ] - [ 0.0000000000000000, 0.0001333500000000, -0.0049110400000000 ] - [ -0.0001445800000000, 0.0000226900000000, -0.0048491800000000 ] - [ 0.0001445800000000, 0.0000226900000000, -0.0048491800000000 ] - [ 0.0000000000000000, -0.0020651900000000, 0.0057938900000000 ] - [ 0.0039512900000000, 0.0013991600000000, 0.0003419600000000 ] - [ -0.0039512900000000, 0.0013991600000000, 0.0003419600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005143900000000 ] - [ 0.0009623000000000, 0.0000000000000000, -0.0014295100000000 ] - [ -0.0009623000000000, 0.0000000000000000, -0.0014295100000000 ] - [ 0.0000000000000000, 0.0020651900000000, 0.0057938900000000 ] - [ 0.0039512900000000, -0.0013991600000000, 0.0003419600000000 ] - [ -0.0039512900000000, -0.0013991600000000, 0.0003419600000000 ] - [ 0.0137313300000000, 0.0137313300000000, -0.0009664800000000 ] - [ 0.0000000000000000, 0.0002065400000000, -0.0088034300000000 ] - [ -0.0137313300000000, 0.0137313300000000, -0.0009664800000000 ] - [ 0.0002065400000000, 0.0000000000000000, -0.0088034300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0094951700000000 ] - [ -0.0002065400000000, 0.0000000000000000, -0.0088034300000000 ] - [ 0.0137313300000000, -0.0137313300000000, -0.0009664800000000 ] - [ 0.0000000000000000, -0.0002065400000000, -0.0088034300000000 ] - [ -0.0137313300000000, -0.0137313300000000, -0.0009664800000000 ] - [ -0.0004998600000000, -0.0004998600000000, -0.0065693900000000 ] - [ 0.0000000000000000, -0.0003115100000000, -0.0069677600000000 ] - [ 0.0004998600000000, -0.0004998600000000, -0.0065693900000000 ] - [ -0.0003115100000000, 0.0000000000000000, -0.0069677600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0069206500000000 ] - [ 0.0003115100000000, 0.0000000000000000, -0.0069677600000000 ] - [ -0.0004998600000000, 0.0004998600000000, -0.0065693900000000 ] - [ 0.0000000000000000, 0.0003115100000000, -0.0069677600000000 ] - [ 0.0004998600000000, 0.0004998600000000, -0.0065693900000000 ] - [ 0.0005038500000000, 0.0005038500000000, 0.0109249800000000 ] - [ 0.0000000000000000, 0.0003099300000000, 0.0105201500000000 ] - [ -0.0005038500000000, 0.0005038500000000, 0.0109249800000000 ] - [ 0.0003099300000000, 0.0000000000000000, 0.0105201500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0105686400000000 ] - [ -0.0003099300000000, 0.0000000000000000, 0.0105201500000000 ] - [ 0.0005038500000000, -0.0005038500000000, 0.0109249800000000 ] - [ 0.0000000000000000, -0.0003099300000000, 0.0105201500000000 ] - [ -0.0005038500000000, -0.0005038500000000, 0.0109249800000000 ] - [ -0.0136580600000000, -0.0136580600000000, 0.0164837100000000 ] - [ 0.0000000000000000, -0.0002074800000000, 0.0086904900000000 ] - [ 0.0136580600000000, -0.0136580600000000, 0.0164837100000000 ] - [ -0.0002074800000000, 0.0000000000000000, 0.0086904900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0079979200000000 ] - [ 0.0002074800000000, 0.0000000000000000, 0.0086904900000000 ] - [ -0.0136580600000000, 0.0136580600000000, 0.0164837100000000 ] - [ 0.0000000000000000, 0.0002074800000000, 0.0086904900000000 ] - [ 0.0136580600000000, 0.0136580600000000, 0.0164837100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1126151100000000 ] - [ -0.0000156700000000, 0.0000000000000000, -0.0153967400000000 ] - [ 0.0000156700000000, 0.0000000000000000, -0.0153967400000000 ] - [ 0.0000000000000000, -0.0000156700000000, -0.0153967400000000 ] - [ -0.0000011400000000, -0.0000011400000000, -0.0072264900000000 ] - [ 0.0000011400000000, -0.0000011400000000, -0.0072264900000000 ] - [ 0.0000000000000000, 0.0000156700000000, -0.0153967400000000 ] - [ -0.0000011400000000, 0.0000011400000000, -0.0072264900000000 ] - [ 0.0000011400000000, 0.0000011400000000, -0.0072264900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042891900000000 ] - [ 0.0000008600000000, 0.0000000000000000, 0.0040407300000000 ] - [ -0.0000008600000000, 0.0000000000000000, 0.0040407300000000 ] - [ 0.0000000000000000, 0.0000008600000000, 0.0040407300000000 ] - [ 0.0000001100000000, 0.0000001100000000, 0.0040026500000000 ] - [ -0.0000001100000000, 0.0000001100000000, 0.0040026500000000 ] - [ 0.0000000000000000, -0.0000008600000000, 0.0040407300000000 ] - [ 0.0000001100000000, -0.0000001100000000, 0.0040026500000000 ] - [ -0.0000001100000000, -0.0000001100000000, 0.0040026500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020285000000000 ] - [ -0.0007112300000000, 0.0000000000000000, -0.0012524100000000 ] - [ 0.0007112300000000, 0.0000000000000000, -0.0012524100000000 ] - [ 0.0000000000000000, -0.0007112300000000, -0.0012524100000000 ] - [ -0.0005442800000000, -0.0005442800000000, -0.0008367000000000 ] - [ 0.0005442800000000, -0.0005442800000000, -0.0008367000000000 ] - [ 0.0000000000000000, 0.0007112300000000, -0.0012524100000000 ] - [ -0.0005442800000000, 0.0005442800000000, -0.0008367000000000 ] - [ 0.0005442800000000, 0.0005442800000000, -0.0008367000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020122600000000 ] - [ 0.0007126200000000, 0.0000000000000000, -0.0012574800000000 ] - [ -0.0007126200000000, 0.0000000000000000, -0.0012574800000000 ] - [ 0.0000000000000000, 0.0007126200000000, -0.0012574800000000 ] - [ 0.0005430200000000, 0.0005430200000000, -0.0008364000000000 ] - [ -0.0005430200000000, 0.0005430200000000, -0.0008364000000000 ] - [ 0.0000000000000000, -0.0007126200000000, -0.0012574800000000 ] - [ 0.0005430200000000, -0.0005430200000000, -0.0008364000000000 ] - [ -0.0005430200000000, -0.0005430200000000, -0.0008364000000000 ]- atom: 127 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004373400000000, 0.0000000000000000, 0.0020147500000000 ] - [ 0.0006206300000000, 0.0000000000000000, 0.0031546600000000 ] - [ 0.0004417200000000, 0.0000000000000000, 0.0042895700000000 ] - [ -0.0003445000000000, 0.0019696100000000, 0.0020713900000000 ] - [ 0.0003693200000000, 0.0000033600000000, 0.0031544500000000 ] - [ -0.0003406400000000, -0.0019526600000000, 0.0042311800000000 ] - [ -0.0003445000000000, -0.0019696100000000, 0.0020713900000000 ] - [ 0.0003693200000000, -0.0000033600000000, 0.0031544500000000 ] - [ -0.0003406400000000, 0.0019526600000000, 0.0042311800000000 ] - [ -0.0001231100000000, 0.0000000000000000, 0.0032664900000000 ] - [ 0.0003162700000000, 0.0000000000000000, 0.0031538100000000 ] - [ -0.0001213200000000, 0.0000000000000000, 0.0030408200000000 ] - [ -0.0001014000000000, -0.0000446000000000, 0.0032969700000000 ] - [ 0.0002026500000000, -0.0000000600000000, 0.0031541100000000 ] - [ -0.0001003500000000, 0.0000441900000000, 0.0030120500000000 ] - [ -0.0001014000000000, 0.0000446000000000, 0.0032969700000000 ] - [ 0.0002026500000000, 0.0000000600000000, 0.0031541100000000 ] - [ -0.0001003500000000, -0.0000441900000000, 0.0030120500000000 ] - [ -0.0014394500000000, -0.0000075900000000, 0.0031629000000000 ] - [ 0.0022636200000000, -0.0001608000000000, 0.0023967300000000 ] - [ 0.0022583800000000, 0.0001587500000000, 0.0039075700000000 ] - [ -0.0011288000000000, 0.0000000000000000, 0.0031553600000000 ] - [ 0.0005586300000000, 0.0000000000000000, 0.0033243700000000 ] - [ 0.0005608300000000, 0.0000000000000000, 0.0029857500000000 ] - [ -0.0014394500000000, 0.0000075900000000, 0.0031629000000000 ] - [ 0.0022636200000000, 0.0001608000000000, 0.0023967300000000 ] - [ 0.0022583800000000, -0.0001587500000000, 0.0039075700000000 ] - [ -0.0001271300000000, -0.0000004100000000, 0.0031521800000000 ] - [ 0.0000250900000000, 0.0000419400000000, 0.0034385700000000 ] - [ 0.0000263100000000, -0.0000415900000000, 0.0028715100000000 ] - [ -0.0001193000000000, 0.0000000000000000, 0.0031535900000000 ] - [ 0.0000716800000000, 0.0000000000000000, 0.0033238000000000 ] - [ 0.0000721700000000, 0.0000000000000000, 0.0029853800000000 ] - [ -0.0001271300000000, 0.0000004100000000, 0.0031521800000000 ] - [ 0.0000250900000000, -0.0000419400000000, 0.0034385700000000 ] - [ 0.0000263100000000, 0.0000415900000000, 0.0028715100000000 ] - [ 0.0004373400000000, 0.0000000000000000, -0.0020147500000000 ] - [ 0.0006206300000000, 0.0000000000000000, -0.0031546600000000 ] - [ 0.0004417200000000, 0.0000000000000000, -0.0042895700000000 ] - [ -0.0003445000000000, 0.0019696100000000, -0.0020713900000000 ] - [ 0.0003693200000000, 0.0000033600000000, -0.0031544500000000 ] - [ -0.0003406400000000, -0.0019526600000000, -0.0042311800000000 ] - [ -0.0003445000000000, -0.0019696100000000, -0.0020713900000000 ] - [ 0.0003693200000000, -0.0000033600000000, -0.0031544500000000 ] - [ -0.0003406400000000, 0.0019526600000000, -0.0042311800000000 ] - [ -0.0001231100000000, 0.0000000000000000, -0.0032664900000000 ] - [ 0.0003162700000000, 0.0000000000000000, -0.0031538100000000 ] - [ -0.0001213200000000, 0.0000000000000000, -0.0030408200000000 ] - [ -0.0001014000000000, -0.0000446000000000, -0.0032969700000000 ] - [ 0.0002026500000000, -0.0000000600000000, -0.0031541100000000 ] - [ -0.0001003500000000, 0.0000441900000000, -0.0030120500000000 ] - [ -0.0001014000000000, 0.0000446000000000, -0.0032969700000000 ] - [ 0.0002026500000000, 0.0000000600000000, -0.0031541100000000 ] - [ -0.0001003500000000, -0.0000441900000000, -0.0030120500000000 ] - [ -0.0014394500000000, -0.0000075900000000, -0.0031629000000000 ] - [ 0.0022636200000000, -0.0001608000000000, -0.0023967300000000 ] - [ 0.0022583800000000, 0.0001587500000000, -0.0039075700000000 ] - [ -0.0011288000000000, 0.0000000000000000, -0.0031553600000000 ] - [ 0.0005586300000000, 0.0000000000000000, -0.0033243700000000 ] - [ 0.0005608300000000, 0.0000000000000000, -0.0029857500000000 ] - [ -0.0014394500000000, 0.0000075900000000, -0.0031629000000000 ] - [ 0.0022636200000000, 0.0001608000000000, -0.0023967300000000 ] - [ 0.0022583800000000, -0.0001587500000000, -0.0039075700000000 ] - [ -0.0001271300000000, -0.0000004100000000, -0.0031521800000000 ] - [ 0.0000250900000000, 0.0000419400000000, -0.0034385700000000 ] - [ 0.0000263100000000, -0.0000415900000000, -0.0028715100000000 ] - [ -0.0001193000000000, 0.0000000000000000, -0.0031535900000000 ] - [ 0.0000716800000000, 0.0000000000000000, -0.0033238000000000 ] - [ 0.0000721700000000, 0.0000000000000000, -0.0029853800000000 ] - [ -0.0001271300000000, 0.0000004100000000, -0.0031521800000000 ] - [ 0.0000250900000000, -0.0000419400000000, -0.0034385700000000 ] - [ 0.0000263100000000, 0.0000415900000000, -0.0028715100000000 ] - [ 0.0011020100000000, 0.0000205900000000, -0.0082839900000000 ] - [ -0.0020735600000000, -0.0000043500000000, -0.0087441700000000 ] - [ 0.0010515900000000, 0.0000247900000000, -0.0092546600000000 ] - [ 0.0003534900000000, 0.0000000000000000, -0.0094146600000000 ] - [ -0.0006265900000000, 0.0000000000000000, -0.0087470100000000 ] - [ 0.0003448800000000, 0.0000000000000000, -0.0080913200000000 ] - [ 0.0011020100000000, -0.0000205900000000, -0.0082839900000000 ] - [ -0.0020735600000000, 0.0000043500000000, -0.0087441700000000 ] - [ 0.0010515900000000, -0.0000247900000000, -0.0092546600000000 ] - [ 0.0001368200000000, -0.0000002500000000, -0.0087906100000000 ] - [ -0.0002651000000000, -0.0000000600000000, -0.0087457700000000 ] - [ 0.0001368300000000, 0.0000009900000000, -0.0087002100000000 ] - [ 0.0000931900000000, 0.0000000000000000, -0.0088302800000000 ] - [ -0.0001905300000000, 0.0000000000000000, -0.0087459500000000 ] - [ 0.0000919300000000, 0.0000000000000000, -0.0086616700000000 ] - [ 0.0001368200000000, 0.0000002500000000, -0.0087906100000000 ] - [ -0.0002651000000000, 0.0000000600000000, -0.0087457700000000 ] - [ 0.0001368300000000, -0.0000009900000000, -0.0087002100000000 ] - [ 0.0011020100000000, 0.0000205900000000, 0.0082839900000000 ] - [ -0.0020735600000000, -0.0000043500000000, 0.0087441700000000 ] - [ 0.0010515900000000, 0.0000247900000000, 0.0092546600000000 ] - [ 0.0003534900000000, 0.0000000000000000, 0.0094146600000000 ] - [ -0.0006265900000000, 0.0000000000000000, 0.0087470100000000 ] - [ 0.0003448800000000, 0.0000000000000000, 0.0080913200000000 ] - [ 0.0011020100000000, -0.0000205900000000, 0.0082839900000000 ] - [ -0.0020735600000000, 0.0000043500000000, 0.0087441700000000 ] - [ 0.0010515900000000, -0.0000247900000000, 0.0092546600000000 ] - [ 0.0001368200000000, -0.0000002500000000, 0.0087906100000000 ] - [ -0.0002651000000000, -0.0000000600000000, 0.0087457700000000 ] - [ 0.0001368300000000, 0.0000009900000000, 0.0087002100000000 ] - [ 0.0000931900000000, 0.0000000000000000, 0.0088302800000000 ] - [ -0.0001905300000000, 0.0000000000000000, 0.0087459500000000 ] - [ 0.0000919300000000, 0.0000000000000000, 0.0086616700000000 ] - [ 0.0001368200000000, 0.0000002500000000, 0.0087906100000000 ] - [ -0.0002651000000000, 0.0000000600000000, 0.0087457700000000 ] - [ 0.0001368300000000, -0.0000009900000000, 0.0087002100000000 ] - [ 0.0007933800000000, 0.0000000000000000, -0.0000067600000000 ] - [ -0.0003791900000000, 0.0000000000000000, 0.0007124000000000 ] - [ -0.0003823600000000, 0.0000000000000000, -0.0007117600000000 ] - [ 0.0009737500000000, 0.0000027600000000, -0.0000012500000000 ] - [ -0.0004684000000000, -0.0002665400000000, 0.0005446300000000 ] - [ -0.0004680300000000, 0.0002651400000000, -0.0005427200000000 ] - [ 0.0009737500000000, -0.0000027600000000, -0.0000012500000000 ] - [ -0.0004684000000000, 0.0002665400000000, 0.0005446300000000 ] - [ -0.0004680300000000, -0.0002651400000000, -0.0005427200000000 ] - [ 0.0007933800000000, 0.0000000000000000, 0.0000067600000000 ] - [ -0.0003791900000000, 0.0000000000000000, -0.0007124000000000 ] - [ -0.0003823600000000, 0.0000000000000000, 0.0007117600000000 ] - [ 0.0009737500000000, 0.0000027600000000, 0.0000012500000000 ] - [ -0.0004684000000000, -0.0002665400000000, -0.0005446300000000 ] - [ -0.0004680300000000, 0.0002651400000000, 0.0005427200000000 ] - [ 0.0009737500000000, -0.0000027600000000, 0.0000012500000000 ] - [ -0.0004684000000000, 0.0002665400000000, -0.0005446300000000 ] - [ -0.0004680300000000, -0.0002651400000000, 0.0005427200000000 ] - [ -0.0274838500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0064848200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0063356700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003714300000000, -0.0000161900000000, 0.0000000000000000 ] - [ 0.0001988300000000, 0.0001234100000000, 0.0000000000000000 ] - [ 0.0002011100000000, -0.0001258500000000, 0.0000000000000000 ] - [ -0.0003714300000000, 0.0000161900000000, 0.0000000000000000 ] - [ 0.0001988300000000, -0.0001234100000000, 0.0000000000000000 ] - [ 0.0002011100000000, 0.0001258500000000, 0.0000000000000000 ] - [ -0.0001177900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000348200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000349400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000481900000000, -0.0000000700000000, 0.0000000000000000 ] - [ 0.0000273400000000, 0.0000043400000000, 0.0000000000000000 ] - [ 0.0000274900000000, -0.0000044200000000, 0.0000000000000000 ] - [ -0.0000481900000000, 0.0000000700000000, 0.0000000000000000 ] - [ 0.0000273400000000, -0.0000043400000000, 0.0000000000000000 ] - [ 0.0000274900000000, 0.0000044200000000, 0.0000000000000000 ]- atom: 127 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0015246400000000, 0.0000000000000000, 0.0047502000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026860200000000 ] - [ 0.0015246400000000, 0.0000000000000000, 0.0047502000000000 ] - [ 0.0001202700000000, -0.0023207400000000, 0.0041708600000000 ] - [ 0.0000000000000000, -0.0005093500000000, 0.0028500100000000 ] - [ -0.0001202700000000, -0.0023207400000000, 0.0041708600000000 ] - [ 0.0001202700000000, 0.0023207400000000, 0.0041708600000000 ] - [ 0.0000000000000000, 0.0005093500000000, 0.0028500100000000 ] - [ -0.0001202700000000, 0.0023207400000000, 0.0041708600000000 ] - [ 0.0000540700000000, 0.0000000000000000, 0.0037451300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037499100000000 ] - [ -0.0000540700000000, 0.0000000000000000, 0.0037451300000000 ] - [ 0.0001121000000000, -0.0000058900000000, 0.0036664300000000 ] - [ 0.0000000000000000, 0.0000709100000000, 0.0034943300000000 ] - [ -0.0001121000000000, -0.0000058900000000, 0.0036664300000000 ] - [ 0.0001121000000000, 0.0000058900000000, 0.0036664300000000 ] - [ 0.0000000000000000, -0.0000709100000000, 0.0034943300000000 ] - [ -0.0001121000000000, 0.0000058900000000, 0.0036664300000000 ] - [ 0.0000000000000000, -0.0015246400000000, 0.0047502000000000 ] - [ -0.0023207400000000, 0.0001202700000000, 0.0041708600000000 ] - [ 0.0023207400000000, 0.0001202700000000, 0.0041708600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026860200000000 ] - [ -0.0005093500000000, 0.0000000000000000, 0.0028500100000000 ] - [ 0.0005093500000000, 0.0000000000000000, 0.0028500100000000 ] - [ 0.0000000000000000, 0.0015246400000000, 0.0047502000000000 ] - [ -0.0023207400000000, -0.0001202700000000, 0.0041708600000000 ] - [ 0.0023207400000000, -0.0001202700000000, 0.0041708600000000 ] - [ 0.0000000000000000, 0.0000540700000000, 0.0037451300000000 ] - [ -0.0000058900000000, 0.0001121000000000, 0.0036664300000000 ] - [ 0.0000058900000000, 0.0001121000000000, 0.0036664300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037499100000000 ] - [ 0.0000709100000000, 0.0000000000000000, 0.0034943300000000 ] - [ -0.0000709100000000, 0.0000000000000000, 0.0034943300000000 ] - [ 0.0000000000000000, -0.0000540700000000, 0.0037451300000000 ] - [ -0.0000058900000000, -0.0001121000000000, 0.0036664300000000 ] - [ 0.0000058900000000, -0.0001121000000000, 0.0036664300000000 ] - [ 0.0015446800000000, 0.0000000000000000, -0.0015305700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036277000000000 ] - [ -0.0015446800000000, 0.0000000000000000, -0.0015305700000000 ] - [ -0.0001235200000000, 0.0023320800000000, -0.0021313600000000 ] - [ 0.0000000000000000, 0.0005074300000000, -0.0034596900000000 ] - [ 0.0001235200000000, 0.0023320800000000, -0.0021313600000000 ] - [ -0.0001235200000000, -0.0023320800000000, -0.0021313600000000 ] - [ 0.0000000000000000, -0.0005074300000000, -0.0034596900000000 ] - [ 0.0001235200000000, -0.0023320800000000, -0.0021313600000000 ] - [ -0.0000545100000000, 0.0000000000000000, -0.0025613100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025577900000000 ] - [ 0.0000545100000000, 0.0000000000000000, -0.0025613100000000 ] - [ -0.0001114100000000, 0.0000056600000000, -0.0026412100000000 ] - [ 0.0000000000000000, -0.0000706200000000, -0.0028127500000000 ] - [ 0.0001114100000000, 0.0000056600000000, -0.0026412100000000 ] - [ -0.0001114100000000, -0.0000056600000000, -0.0026412100000000 ] - [ 0.0000000000000000, 0.0000706200000000, -0.0028127500000000 ] - [ 0.0001114100000000, -0.0000056600000000, -0.0026412100000000 ] - [ 0.0000000000000000, 0.0015446800000000, -0.0015305700000000 ] - [ 0.0023320800000000, -0.0001235200000000, -0.0021313600000000 ] - [ -0.0023320800000000, -0.0001235200000000, -0.0021313600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036277000000000 ] - [ 0.0005074300000000, 0.0000000000000000, -0.0034596900000000 ] - [ -0.0005074300000000, 0.0000000000000000, -0.0034596900000000 ] - [ 0.0000000000000000, -0.0015446800000000, -0.0015305700000000 ] - [ 0.0023320800000000, 0.0001235200000000, -0.0021313600000000 ] - [ -0.0023320800000000, 0.0001235200000000, -0.0021313600000000 ] - [ 0.0000000000000000, -0.0000545100000000, -0.0025613100000000 ] - [ 0.0000056600000000, -0.0001114100000000, -0.0026412100000000 ] - [ -0.0000056600000000, -0.0001114100000000, -0.0026412100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025577900000000 ] - [ -0.0000706200000000, 0.0000000000000000, -0.0028127500000000 ] - [ 0.0000706200000000, 0.0000000000000000, -0.0028127500000000 ] - [ 0.0000000000000000, 0.0000545100000000, -0.0025613100000000 ] - [ 0.0000056600000000, 0.0001114100000000, -0.0026412100000000 ] - [ -0.0000056600000000, 0.0001114100000000, -0.0026412100000000 ] - [ 0.0010043200000000, 0.0010043200000000, -0.0087459500000000 ] - [ 0.0000000000000000, 0.0002607700000000, -0.0071263200000000 ] - [ -0.0010043200000000, 0.0010043200000000, -0.0087459500000000 ] - [ 0.0002607700000000, 0.0000000000000000, -0.0071263200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0078220700000000 ] - [ -0.0002607700000000, 0.0000000000000000, -0.0071263200000000 ] - [ 0.0010043200000000, -0.0010043200000000, -0.0087459500000000 ] - [ 0.0000000000000000, -0.0002607700000000, -0.0071263200000000 ] - [ -0.0010043200000000, -0.0010043200000000, -0.0087459500000000 ] - [ -0.0000453500000000, -0.0000453500000000, -0.0093470800000000 ] - [ 0.0000000000000000, -0.0001126000000000, -0.0093362000000000 ] - [ 0.0000453500000000, -0.0000453500000000, -0.0093470800000000 ] - [ -0.0001126000000000, 0.0000000000000000, -0.0093362000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0092347600000000 ] - [ 0.0001126000000000, 0.0000000000000000, -0.0093362000000000 ] - [ -0.0000453500000000, 0.0000453500000000, -0.0093470800000000 ] - [ 0.0000000000000000, 0.0001126000000000, -0.0093362000000000 ] - [ 0.0000453500000000, 0.0000453500000000, -0.0093470800000000 ] - [ -0.0009596900000000, -0.0009596900000000, 0.0087784000000000 ] - [ 0.0000000000000000, -0.0002542600000000, 0.0103752900000000 ] - [ 0.0009596900000000, -0.0009596900000000, 0.0087784000000000 ] - [ -0.0002542600000000, 0.0000000000000000, 0.0103752900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0096662600000000 ] - [ 0.0002542600000000, 0.0000000000000000, 0.0103752900000000 ] - [ -0.0009596900000000, 0.0009596900000000, 0.0087784000000000 ] - [ 0.0000000000000000, 0.0002542600000000, 0.0103752900000000 ] - [ 0.0009596900000000, 0.0009596900000000, 0.0087784000000000 ] - [ 0.0000451100000000, 0.0000451100000000, 0.0081428700000000 ] - [ 0.0000000000000000, 0.0001120800000000, 0.0081540500000000 ] - [ -0.0000451100000000, 0.0000451100000000, 0.0081428700000000 ] - [ 0.0001120800000000, 0.0000000000000000, 0.0081540500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0082547500000000 ] - [ -0.0001120800000000, 0.0000000000000000, 0.0081540500000000 ] - [ 0.0000451100000000, -0.0000451100000000, 0.0081428700000000 ] - [ 0.0000000000000000, -0.0001120800000000, 0.0081540500000000 ] - [ -0.0000451100000000, -0.0000451100000000, 0.0081428700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020243600000000 ] - [ 0.0004102700000000, 0.0000000000000000, -0.0012553600000000 ] - [ -0.0004102700000000, 0.0000000000000000, -0.0012553600000000 ] - [ 0.0000000000000000, 0.0004102700000000, -0.0012553600000000 ] - [ 0.0004725000000000, 0.0004725000000000, -0.0008381600000000 ] - [ -0.0004725000000000, 0.0004725000000000, -0.0008381600000000 ] - [ 0.0000000000000000, -0.0004102700000000, -0.0012553600000000 ] - [ 0.0004725000000000, -0.0004725000000000, -0.0008381600000000 ] - [ -0.0004725000000000, -0.0004725000000000, -0.0008381600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020159800000000 ] - [ -0.0004126400000000, 0.0000000000000000, -0.0012543300000000 ] - [ 0.0004126400000000, 0.0000000000000000, -0.0012543300000000 ] - [ 0.0000000000000000, -0.0004126400000000, -0.0012543300000000 ] - [ -0.0004744200000000, -0.0004744200000000, -0.0008370900000000 ] - [ 0.0004744200000000, -0.0004744200000000, -0.0008370900000000 ] - [ 0.0000000000000000, 0.0004126400000000, -0.0012543300000000 ] - [ -0.0004744200000000, 0.0004744200000000, -0.0008370900000000 ] - [ 0.0004744200000000, 0.0004744200000000, -0.0008370900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0222719600000000 ] - [ -0.0000154400000000, 0.0000000000000000, -0.0008636400000000 ] - [ 0.0000154400000000, 0.0000000000000000, -0.0008636400000000 ] - [ 0.0000000000000000, -0.0000154400000000, -0.0008636400000000 ] - [ 0.0000007800000000, 0.0000007800000000, -0.0010105400000000 ] - [ -0.0000007800000000, 0.0000007800000000, -0.0010105400000000 ] - [ 0.0000000000000000, 0.0000154400000000, -0.0008636400000000 ] - [ 0.0000007800000000, -0.0000007800000000, -0.0010105400000000 ] - [ -0.0000007800000000, -0.0000007800000000, -0.0010105400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004387900000000 ] - [ -0.0000001200000000, 0.0000000000000000, 0.0003486500000000 ] - [ 0.0000001200000000, 0.0000000000000000, 0.0003486500000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0003486500000000 ] - [ -0.0000000700000000, -0.0000000700000000, 0.0003377100000000 ] - [ 0.0000000700000000, -0.0000000700000000, 0.0003377100000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0003486500000000 ] - [ -0.0000000700000000, 0.0000000700000000, 0.0003377100000000 ] - [ 0.0000000700000000, 0.0000000700000000, 0.0003377100000000 ]