# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/97676fa3-1d82-4d31-a0a8-ca4769665f1b/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 Yb4As2O / I4/mmm (139) / materials id 9799](https://mdr.nims.go.jp/datasets/c15f9f86-8ae3-40aa-ae72-fa8c833f781b) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.203280600000000, 2.203280600000000, 7.435112210000000 ] # a - [ 2.203280600000000, -2.203280600000000, 7.435112210000000 ] # b - [ 2.203280600000000, 2.203280600000000, -7.435112210000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: As # 2 coordinates: [ 0.636558000000000, 0.636558000000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 3 coordinates: [ 0.363442000000000, 0.363442000000000, 0.000000000000000 ] mass: 74.921600 - symbol: Yb # 4 coordinates: [ 0.831350690000000, 0.831350690000000, 0.000000000000000 ] mass: 173.054000 - symbol: Yb # 5 coordinates: [ 0.168649310000000, 0.168649310000000, 0.000000000000000 ] mass: 173.054000 - symbol: Yb # 6 coordinates: [ 0.500000000000000, 1.000000000000000, 0.500000000000000 ] mass: 173.054000 - symbol: Yb # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 173.054000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.226934326930487, 0.067248480705848 ] # a* - [ 0.226934326930487, 0.000000000000000, 0.067248480705848 ] # b* - [ 0.226934326930487, 0.226934326930487, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.406561200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.406561200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.870224420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: As # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.136558000000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.363442000000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.636558000000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.863442000000000 ] mass: 74.921600 reduced_to: 4 - symbol: Yb # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.331350690000000 ] mass: 173.054000 reduced_to: 7 - symbol: Yb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.168649310000000 ] mass: 173.054000 reduced_to: 8 - symbol: Yb # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 10 - symbol: Yb # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.831350690000000 ] mass: 173.054000 reduced_to: 7 - symbol: Yb # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.668649310000000 ] mass: 173.054000 reduced_to: 8 - symbol: Yb # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 10supercell: lattice: - [ 13.219683600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.219683600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.870224420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: As # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.136558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.136558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.136558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.136558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.136558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.136558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.136558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.136558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.136558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.363442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.363442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.363442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.363442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.363442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.363442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.363442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.363442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.363442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.636558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.636558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.636558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.636558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.636558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.636558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.636558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.636558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.636558000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.863442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.863442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.863442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.863442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.863442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.863442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.863442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.863442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.863442000000000 ] mass: 74.921600 reduced_to: 28 - symbol: Yb # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.331350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.331350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.331350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.331350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.331350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.331350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.331350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.331350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.331350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.168649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.168649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.168649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.168649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.168649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.168649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.168649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.168649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.168649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.000000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 82 - symbol: Yb # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 82 - symbol: Yb # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 82 - symbol: Yb # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.000000000000000 ] mass: 173.054000 reduced_to: 82 - symbol: Yb # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 173.054000 reduced_to: 82 - symbol: Yb # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.000000000000000 ] mass: 173.054000 reduced_to: 82 - symbol: Yb # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.000000000000000 ] mass: 173.054000 reduced_to: 82 - symbol: Yb # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 173.054000 reduced_to: 82 - symbol: Yb # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.000000000000000 ] mass: 173.054000 reduced_to: 82 - symbol: Yb # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.831350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.831350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.831350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.831350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.831350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.831350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.831350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.831350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.831350690000000 ] mass: 173.054000 reduced_to: 55 - symbol: Yb # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.668649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.668649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.668649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.668649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.668649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.668649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.668649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.668649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.668649310000000 ] mass: 173.054000 reduced_to: 64 - symbol: Yb # 109 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 111 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 112 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 113 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 114 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 115 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 116 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 117 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 173.054000 reduced_to: 73 - symbol: Yb # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 173.054000 reduced_to: 82 - symbol: Yb # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 173.054000 reduced_to: 82 - symbol: Yb # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 173.054000 reduced_to: 82 - symbol: Yb # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 82 - symbol: Yb # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 82 - symbol: Yb # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 82 - symbol: Yb # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 173.054000 reduced_to: 82 - symbol: Yb # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 173.054000 reduced_to: 82 - symbol: Yb # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 173.054000 reduced_to: 82born_effective_charge:- # 1 (O) - [ -3.408606120000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -3.408606120000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.938423870000000 ]- # 2 (As) - [ -4.277751450000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -4.277751450000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.270010630000000 ]- # 3 (As) - [ -4.277751450000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -4.277751450000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.270010630000000 ]- # 4 (Yb) - [ 3.064346270000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.064346270000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.468386990000000 ]- # 5 (Yb) - [ 3.064346270000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.064346270000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.468386990000000 ]- # 6 (Yb) - [ 3.488533230000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.346883260000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.270835580000000 ]- # 7 (Yb) - [ 2.346883260000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.488533230000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.270835580000000 ]dielectric_constant: - [ 14.324128600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 14.324128600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.817382840000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1399959600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0186240700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0182237300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000066700000000, -0.0000217100000000, 0.0000000000000000 ] - [ 0.0009617300000000, 0.0009143500000000, 0.0000000000000000 ] - [ 0.0009219600000000, -0.0008589200000000, 0.0000000000000000 ] - [ 0.0000066700000000, 0.0000217100000000, 0.0000000000000000 ] - [ 0.0009617300000000, -0.0009143500000000, 0.0000000000000000 ] - [ 0.0009219600000000, 0.0008589200000000, 0.0000000000000000 ] - [ -0.0001728100000000, 0.0000793400000000, 0.0000000000000000 ] - [ 0.0004520300000000, -0.0000519900000000, 0.0000000000000000 ] - [ -0.0001236900000000, -0.0001275000000000, 0.0000000000000000 ] - [ -0.0002825300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004899700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001781900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001728100000000, -0.0000793400000000, 0.0000000000000000 ] - [ 0.0004520300000000, 0.0000519900000000, 0.0000000000000000 ] - [ -0.0001236900000000, 0.0001275000000000, 0.0000000000000000 ] - [ 0.0011066200000000, 0.0034800700000000, 0.0026957800000000 ] - [ 0.0014899900000000, 0.0000283700000000, 0.0001521600000000 ] - [ 0.0011565100000000, -0.0034915900000000, -0.0023532800000000 ] - [ -0.0002296600000000, 0.0000000000000000, 0.0002865000000000 ] - [ 0.0007335200000000, 0.0000000000000000, 0.0000975100000000 ] - [ -0.0002733500000000, 0.0000000000000000, 0.0000014900000000 ] - [ 0.0011066200000000, -0.0034800700000000, 0.0026957800000000 ] - [ 0.0014899900000000, -0.0000283700000000, 0.0001521600000000 ] - [ 0.0011565100000000, 0.0034915900000000, -0.0023532800000000 ] - [ -0.0001096400000000, 0.0000000000000000, -0.0001035200000000 ] - [ 0.0003309600000000, 0.0000000000000000, 0.0002303000000000 ] - [ 0.0003823700000000, 0.0000000000000000, -0.0005210700000000 ] - [ -0.0005089600000000, -0.0000249900000000, -0.0001476400000000 ] - [ 0.0003111400000000, 0.0001745100000000, 0.0000850500000000 ] - [ 0.0002878300000000, -0.0001499000000000, -0.0004261500000000 ] - [ -0.0005089600000000, 0.0000249900000000, -0.0001476400000000 ] - [ 0.0003111400000000, -0.0001745100000000, 0.0000850500000000 ] - [ 0.0002878300000000, 0.0001499000000000, -0.0004261500000000 ] - [ -0.0001096400000000, 0.0000000000000000, 0.0001035200000000 ] - [ 0.0003309600000000, 0.0000000000000000, -0.0002303000000000 ] - [ 0.0003823700000000, 0.0000000000000000, 0.0005210700000000 ] - [ -0.0005089600000000, -0.0000249900000000, 0.0001476400000000 ] - [ 0.0003111400000000, 0.0001745100000000, -0.0000850500000000 ] - [ 0.0002878300000000, -0.0001499000000000, 0.0004261500000000 ] - [ -0.0005089600000000, 0.0000249900000000, 0.0001476400000000 ] - [ 0.0003111400000000, -0.0001745100000000, -0.0000850500000000 ] - [ 0.0002878300000000, 0.0001499000000000, 0.0004261500000000 ] - [ 0.0011066200000000, 0.0034800700000000, -0.0026957800000000 ] - [ 0.0014899900000000, 0.0000283700000000, -0.0001521600000000 ] - [ 0.0011565100000000, -0.0034915900000000, 0.0023532800000000 ] - [ -0.0002296600000000, 0.0000000000000000, -0.0002865000000000 ] - [ 0.0007335200000000, 0.0000000000000000, -0.0000975100000000 ] - [ -0.0002733500000000, 0.0000000000000000, -0.0000014900000000 ] - [ 0.0011066200000000, -0.0034800700000000, -0.0026957800000000 ] - [ 0.0014899900000000, -0.0000283700000000, -0.0001521600000000 ] - [ 0.0011565100000000, 0.0034915900000000, 0.0023532800000000 ] - [ 0.0001500300000000, -0.0000314700000000, 0.0009380800000000 ] - [ -0.0004184500000000, -0.0000021600000000, 0.0020604100000000 ] - [ 0.0001465200000000, 0.0000359900000000, 0.0031834000000000 ] - [ 0.0001937000000000, 0.0000000000000000, 0.0017994300000000 ] - [ -0.0003892200000000, 0.0000000000000000, 0.0020633200000000 ] - [ 0.0001968600000000, 0.0000000000000000, 0.0023256400000000 ] - [ 0.0001500300000000, 0.0000314700000000, 0.0009380800000000 ] - [ -0.0004184500000000, 0.0000021600000000, 0.0020604100000000 ] - [ 0.0001465200000000, -0.0000359900000000, 0.0031834000000000 ] - [ 0.0071582600000000, 0.0000000000000000, -0.0020019200000000 ] - [ -0.0015389100000000, 0.0000000000000000, -0.0039390000000000 ] - [ -0.0015365200000000, 0.0000000000000000, -0.0002215900000000 ] - [ 0.0018395700000000, 0.0000017500000000, -0.0020543900000000 ] - [ -0.0009123000000000, -0.0004992600000000, -0.0021467500000000 ] - [ -0.0009150800000000, 0.0004975700000000, -0.0019775100000000 ] - [ 0.0018395700000000, -0.0000017500000000, -0.0020543900000000 ] - [ -0.0009123000000000, 0.0004992600000000, -0.0021467500000000 ] - [ -0.0009150800000000, -0.0004975700000000, -0.0019775100000000 ] - [ 0.0027037200000000, -0.0001059700000000, 0.0000000000000000 ] - [ -0.0023051900000000, -0.0026937300000000, 0.0000000000000000 ] - [ -0.0022835100000000, 0.0026453400000000, 0.0000000000000000 ] - [ 0.0007410600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004880000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004916600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0027037200000000, 0.0001059700000000, 0.0000000000000000 ] - [ -0.0023051900000000, 0.0026937300000000, 0.0000000000000000 ] - [ -0.0022835100000000, -0.0026453400000000, 0.0000000000000000 ] - [ 0.0426401700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0034835800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0395446900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003212500000000, -0.0010563100000000, 0.0000000000000000 ] - [ -0.0008021500000000, -0.0000018700000000, 0.0000000000000000 ] - [ 0.0002922800000000, 0.0010514900000000, 0.0000000000000000 ] - [ 0.0003212500000000, 0.0010563100000000, 0.0000000000000000 ] - [ -0.0008021500000000, 0.0000018700000000, 0.0000000000000000 ] - [ 0.0002922800000000, -0.0010514900000000, 0.0000000000000000 ] - [ 0.0071582600000000, 0.0000000000000000, 0.0020019200000000 ] - [ -0.0015389100000000, 0.0000000000000000, 0.0039390000000000 ] - [ -0.0015365200000000, 0.0000000000000000, 0.0002215900000000 ] - [ 0.0018395700000000, 0.0000017500000000, 0.0020543900000000 ] - [ -0.0009123000000000, -0.0004992600000000, 0.0021467500000000 ] - [ -0.0009150800000000, 0.0004975700000000, 0.0019775100000000 ] - [ 0.0018395700000000, -0.0000017500000000, 0.0020543900000000 ] - [ -0.0009123000000000, 0.0004992600000000, 0.0021467500000000 ] - [ -0.0009150800000000, -0.0004975700000000, 0.0019775100000000 ] - [ 0.0001500300000000, -0.0000314700000000, -0.0009380800000000 ] - [ -0.0004184500000000, -0.0000021600000000, -0.0020604100000000 ] - [ 0.0001465200000000, 0.0000359900000000, -0.0031834000000000 ] - [ 0.0001937000000000, 0.0000000000000000, -0.0017994300000000 ] - [ -0.0003892200000000, 0.0000000000000000, -0.0020633200000000 ] - [ 0.0001968600000000, 0.0000000000000000, -0.0023256400000000 ] - [ 0.0001500300000000, 0.0000314700000000, -0.0009380800000000 ] - [ -0.0004184500000000, 0.0000021600000000, -0.0020604100000000 ] - [ 0.0001465200000000, -0.0000359900000000, -0.0031834000000000 ] - [ 0.0001612900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004845100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001516400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002209300000000, -0.0001023300000000, 0.0000000000000000 ] - [ -0.0004143900000000, -0.0000012900000000, 0.0000000000000000 ] - [ 0.0002177200000000, 0.0000974800000000, 0.0000000000000000 ] - [ 0.0002209300000000, 0.0001023300000000, 0.0000000000000000 ] - [ -0.0004143900000000, 0.0000012900000000, 0.0000000000000000 ] - [ 0.0002177200000000, -0.0000974800000000, 0.0000000000000000 ] - [ 0.0002970600000000, 0.0000046500000000, 0.0000000000000000 ] - [ -0.0001391600000000, -0.0000248100000000, 0.0000000000000000 ] - [ -0.0001342800000000, 0.0000275000000000, 0.0000000000000000 ] - [ 0.0000285300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000068500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000046300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002970600000000, -0.0000046500000000, 0.0000000000000000 ] - [ -0.0001391600000000, 0.0000248100000000, 0.0000000000000000 ] - [ -0.0001342800000000, -0.0000275000000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0194443300000000 ] - [ -0.0000122300000000, 0.0000000000000000, 0.0000241200000000 ] - [ 0.0000122300000000, 0.0000000000000000, 0.0000241200000000 ] - [ 0.0000000000000000, -0.0000122300000000, 0.0000241200000000 ] - [ 0.0000214900000000, 0.0000214900000000, -0.0010450300000000 ] - [ -0.0000214900000000, 0.0000214900000000, -0.0010450300000000 ] - [ 0.0000000000000000, 0.0000122300000000, 0.0000241200000000 ] - [ 0.0000214900000000, -0.0000214900000000, -0.0010450300000000 ] - [ -0.0000214900000000, -0.0000214900000000, -0.0010450300000000 ] - [ -0.0000193100000000, -0.0000193100000000, 0.0008378800000000 ] - [ 0.0000000000000000, -0.0000517900000000, 0.0003642300000000 ] - [ 0.0000193100000000, -0.0000193100000000, 0.0008378800000000 ] - [ -0.0000517900000000, 0.0000000000000000, 0.0003642300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004354100000000 ] - [ 0.0000517900000000, 0.0000000000000000, 0.0003642300000000 ] - [ -0.0000193100000000, 0.0000193100000000, 0.0008378800000000 ] - [ 0.0000000000000000, 0.0000517900000000, 0.0003642300000000 ] - [ 0.0000193100000000, 0.0000193100000000, 0.0008378800000000 ] - [ 0.0030469500000000, 0.0030469500000000, 0.0004384200000000 ] - [ 0.0000000000000000, 0.0000736300000000, -0.0002682500000000 ] - [ -0.0030469500000000, 0.0030469500000000, 0.0004384200000000 ] - [ 0.0000736300000000, 0.0000000000000000, -0.0002682500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002280600000000 ] - [ -0.0000736300000000, 0.0000000000000000, -0.0002682500000000 ] - [ 0.0030469500000000, -0.0030469500000000, 0.0004384200000000 ] - [ 0.0000000000000000, -0.0000736300000000, -0.0002682500000000 ] - [ -0.0030469500000000, -0.0030469500000000, 0.0004384200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049034600000000 ] - [ 0.0001295700000000, 0.0000000000000000, 0.0003823100000000 ] - [ -0.0001295700000000, 0.0000000000000000, 0.0003823100000000 ] - [ 0.0000000000000000, 0.0001295700000000, 0.0003823100000000 ] - [ 0.0001738100000000, 0.0001738100000000, 0.0003723700000000 ] - [ -0.0001738100000000, 0.0001738100000000, 0.0003723700000000 ] - [ 0.0000000000000000, -0.0001295700000000, 0.0003823100000000 ] - [ 0.0001738100000000, -0.0001738100000000, 0.0003723700000000 ] - [ -0.0001738100000000, -0.0001738100000000, 0.0003723700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050286500000000 ] - [ -0.0001744300000000, 0.0000000000000000, 0.0006751800000000 ] - [ 0.0001744300000000, 0.0000000000000000, 0.0006751800000000 ] - [ 0.0000000000000000, -0.0001744300000000, 0.0006751800000000 ] - [ -0.0001486000000000, -0.0001486000000000, 0.0007046800000000 ] - [ 0.0001486000000000, -0.0001486000000000, 0.0007046800000000 ] - [ 0.0000000000000000, 0.0001744300000000, 0.0006751800000000 ] - [ -0.0001486000000000, 0.0001486000000000, 0.0007046800000000 ] - [ 0.0001486000000000, 0.0001486000000000, 0.0007046800000000 ] - [ -0.0030527000000000, -0.0030527000000000, 0.0001137500000000 ] - [ 0.0000000000000000, -0.0000293700000000, -0.0005546500000000 ] - [ 0.0030527000000000, -0.0030527000000000, 0.0001137500000000 ] - [ -0.0000293700000000, 0.0000000000000000, -0.0005546500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003797800000000 ] - [ 0.0000293700000000, 0.0000000000000000, -0.0005546500000000 ] - [ -0.0030527000000000, 0.0030527000000000, 0.0001137500000000 ] - [ 0.0000000000000000, 0.0000293700000000, -0.0005546500000000 ] - [ 0.0030527000000000, 0.0030527000000000, 0.0001137500000000 ] - [ -0.0002704400000000, -0.0002704400000000, 0.0010479400000000 ] - [ 0.0000000000000000, -0.0000204000000000, 0.0018995400000000 ] - [ 0.0002704400000000, -0.0002704400000000, 0.0010479400000000 ] - [ -0.0000204000000000, 0.0000000000000000, 0.0018995400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019862800000000 ] - [ 0.0000204000000000, 0.0000000000000000, 0.0018995400000000 ] - [ -0.0002704400000000, 0.0002704400000000, 0.0010479400000000 ] - [ 0.0000000000000000, 0.0000204000000000, 0.0018995400000000 ] - [ 0.0002704400000000, 0.0002704400000000, 0.0010479400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0099541700000000 ] - [ -0.0006972600000000, 0.0000000000000000, -0.0021897100000000 ] - [ 0.0006972600000000, 0.0000000000000000, -0.0021897100000000 ] - [ 0.0000000000000000, -0.0006972600000000, -0.0021897100000000 ] - [ -0.0005044800000000, -0.0005044800000000, -0.0020151900000000 ] - [ 0.0005044800000000, -0.0005044800000000, -0.0020151900000000 ] - [ 0.0000000000000000, 0.0006972600000000, -0.0021897100000000 ] - [ -0.0005044800000000, 0.0005044800000000, -0.0020151900000000 ] - [ 0.0005044800000000, 0.0005044800000000, -0.0020151900000000 ] - [ 0.0000000000000000, -0.0000920900000000, 0.0049777500000000 ] - [ -0.0000007800000000, 0.0000153300000000, 0.0017982100000000 ] - [ 0.0000007800000000, 0.0000153300000000, 0.0017982100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005781400000000 ] - [ 0.0000011200000000, 0.0000000000000000, 0.0005276900000000 ] - [ -0.0000011200000000, 0.0000000000000000, 0.0005276900000000 ] - [ 0.0000000000000000, 0.0000920900000000, 0.0049777500000000 ] - [ -0.0000007800000000, -0.0000153300000000, 0.0017982100000000 ] - [ 0.0000007800000000, -0.0000153300000000, 0.0017982100000000 ] - [ -0.0000920900000000, 0.0000000000000000, 0.0049777500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005781400000000 ] - [ 0.0000920900000000, 0.0000000000000000, 0.0049777500000000 ] - [ 0.0000153300000000, -0.0000007800000000, 0.0017982100000000 ] - [ 0.0000000000000000, 0.0000011200000000, 0.0005276900000000 ] - [ -0.0000153300000000, -0.0000007800000000, 0.0017982100000000 ] - [ 0.0000153300000000, 0.0000007800000000, 0.0017982100000000 ] - [ 0.0000000000000000, -0.0000011200000000, 0.0005276900000000 ] - [ -0.0000153300000000, 0.0000007800000000, 0.0017982100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0064832900000000 ] - [ 0.0007011300000000, 0.0000000000000000, 0.0019214500000000 ] - [ -0.0007011300000000, 0.0000000000000000, 0.0019214500000000 ] - [ 0.0000000000000000, 0.0007011300000000, 0.0019214500000000 ] - [ 0.0005049100000000, 0.0005049100000000, 0.0021069100000000 ] - [ -0.0005049100000000, 0.0005049100000000, 0.0021069100000000 ] - [ 0.0000000000000000, -0.0007011300000000, 0.0019214500000000 ] - [ 0.0005049100000000, -0.0005049100000000, 0.0021069100000000 ] - [ -0.0005049100000000, -0.0005049100000000, 0.0021069100000000 ] - [ 0.0002637100000000, 0.0002637100000000, -0.0030765300000000 ] - [ 0.0000000000000000, 0.0000146800000000, -0.0022279200000000 ] - [ -0.0002637100000000, 0.0002637100000000, -0.0030765300000000 ] - [ 0.0000146800000000, 0.0000000000000000, -0.0022279200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021425800000000 ] - [ -0.0000146800000000, 0.0000000000000000, -0.0022279200000000 ] - [ 0.0002637100000000, -0.0002637100000000, -0.0030765300000000 ] - [ 0.0000000000000000, -0.0000146800000000, -0.0022279200000000 ] - [ -0.0002637100000000, -0.0002637100000000, -0.0030765300000000 ] - [ -0.0000075400000000, 0.0000000000000000, -0.0010172400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003653100000000 ] - [ 0.0000075400000000, 0.0000000000000000, -0.0010172400000000 ] - [ 0.0000008800000000, -0.0000047500000000, -0.0003883200000000 ] - [ 0.0000000000000000, -0.0000011500000000, -0.0003563000000000 ] - [ -0.0000008800000000, -0.0000047500000000, -0.0003883200000000 ] - [ 0.0000008800000000, 0.0000047500000000, -0.0003883200000000 ] - [ 0.0000000000000000, 0.0000011500000000, -0.0003563000000000 ] - [ -0.0000008800000000, 0.0000047500000000, -0.0003883200000000 ] - [ 0.0000000000000000, -0.0000075400000000, -0.0010172400000000 ] - [ -0.0000047500000000, 0.0000008800000000, -0.0003883200000000 ] - [ 0.0000047500000000, 0.0000008800000000, -0.0003883200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003653100000000 ] - [ -0.0000011500000000, 0.0000000000000000, -0.0003563000000000 ] - [ 0.0000011500000000, 0.0000000000000000, -0.0003563000000000 ] - [ 0.0000000000000000, 0.0000075400000000, -0.0010172400000000 ] - [ -0.0000047500000000, -0.0000008800000000, -0.0003883200000000 ] - [ 0.0000047500000000, -0.0000008800000000, -0.0003883200000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011327400000000, 0.0034539600000000, 0.0030421100000000 ] - [ 0.0011665700000000, -0.0035034900000000, -0.0030577000000000 ] - [ 0.0014530000000000, -0.0000129200000000, -0.0000013700000000 ] - [ 0.0011327400000000, -0.0034539600000000, 0.0030421100000000 ] - [ 0.0011665700000000, 0.0035034900000000, -0.0030577000000000 ] - [ 0.0014530000000000, 0.0000129200000000, -0.0000013700000000 ] - [ -0.0002498600000000, 0.0000000000000000, 0.0000516400000000 ] - [ -0.0002315700000000, 0.0000000000000000, -0.0000514200000000 ] - [ 0.0007108800000000, 0.0000000000000000, -0.0000008500000000 ] - [ -0.0001322800000000, 0.0000000000000000, -0.0000038500000000 ] - [ 0.0003555200000000, 0.0000000000000000, 0.0001528200000000 ] - [ 0.0003791500000000, 0.0000000000000000, -0.0001511800000000 ] - [ -0.0005464300000000, -0.0000112700000000, 0.0000007900000000 ] - [ 0.0002985300000000, 0.0001361500000000, 0.0001621100000000 ] - [ 0.0003368100000000, -0.0001735000000000, -0.0001603900000000 ] - [ -0.0005464300000000, 0.0000112700000000, 0.0000007900000000 ] - [ 0.0002985300000000, -0.0001361500000000, 0.0001621100000000 ] - [ 0.0003368100000000, 0.0001735000000000, -0.0001603900000000 ] - [ -0.0439912300000000, 0.0000000000000000, 0.0003891900000000 ] - [ 0.0051607200000000, 0.0000000000000000, -0.0000028800000000 ] - [ 0.0051576700000000, 0.0000000000000000, 0.0003103200000000 ] - [ -0.0010554100000000, -0.0000116200000000, 0.0001502200000000 ] - [ 0.0010917200000000, 0.0008745000000000, 0.0000283200000000 ] - [ 0.0010850300000000, -0.0008654700000000, 0.0002378700000000 ] - [ -0.0010554100000000, 0.0000116200000000, 0.0001502200000000 ] - [ 0.0010917200000000, -0.0008745000000000, 0.0000283200000000 ] - [ 0.0010850300000000, 0.0008654700000000, 0.0002378700000000 ] - [ 0.0000445600000000, 0.0006372900000000, -0.0015679600000000 ] - [ 0.0000334300000000, -0.0006302300000000, 0.0013053800000000 ] - [ 0.0006010700000000, -0.0000064600000000, -0.0001485400000000 ] - [ 0.0000445600000000, -0.0006372900000000, -0.0015679600000000 ] - [ 0.0000334300000000, 0.0006302300000000, 0.0013053800000000 ] - [ 0.0006010700000000, 0.0000064600000000, -0.0001485400000000 ] - [ -0.0001700200000000, 0.0000000000000000, -0.0001692900000000 ] - [ -0.0001591800000000, 0.0000000000000000, -0.0001530600000000 ] - [ 0.0003169100000000, 0.0000000000000000, -0.0001694000000000 ] - [ -0.0001307400000000, 0.0001032800000000, -0.0000855100000000 ] - [ -0.0001388600000000, -0.0000959600000000, 0.0003481500000000 ] - [ 0.0003896100000000, -0.0000066400000000, 0.0001577000000000 ] - [ -0.0001307400000000, -0.0001032800000000, -0.0000855100000000 ] - [ -0.0001388600000000, 0.0000959600000000, 0.0003481500000000 ] - [ 0.0003896100000000, 0.0000066400000000, 0.0001577000000000 ] - [ -0.0000732600000000, 0.0000000000000000, 0.0000484600000000 ] - [ -0.0000624000000000, 0.0000000000000000, 0.0002606100000000 ] - [ 0.0001485500000000, 0.0000000000000000, 0.0001698700000000 ] - [ -0.0018878100000000, 0.0000000000000000, -0.0001591600000000 ] - [ 0.0022919100000000, 0.0000000000000000, -0.0015357900000000 ] - [ 0.0023014300000000, 0.0000000000000000, 0.0012319400000000 ] - [ -0.0002800200000000, -0.0000090000000000, -0.0001571400000000 ] - [ 0.0003332100000000, 0.0001757600000000, -0.0003122600000000 ] - [ 0.0003290400000000, -0.0001693700000000, 0.0000442100000000 ] - [ -0.0002800200000000, 0.0000090000000000, -0.0001571400000000 ] - [ 0.0003332100000000, -0.0001757600000000, -0.0003122600000000 ] - [ 0.0003290400000000, 0.0001693700000000, 0.0000442100000000 ] - [ 0.0015035700000000, 0.0000000000000000, 0.0020261300000000 ] - [ -0.0006722500000000, 0.0000000000000000, 0.0011236000000000 ] - [ -0.0006704800000000, 0.0000000000000000, 0.0029944600000000 ] - [ 0.0006510600000000, -0.0000000500000000, 0.0020636700000000 ] - [ -0.0003678100000000, -0.0002452500000000, 0.0018675300000000 ] - [ -0.0003674100000000, 0.0002431600000000, 0.0022563700000000 ] - [ 0.0006510600000000, 0.0000000500000000, 0.0020636700000000 ] - [ -0.0003678100000000, 0.0002452500000000, 0.0018675300000000 ] - [ -0.0003674100000000, -0.0002431600000000, 0.0022563700000000 ] - [ 0.0021040400000000, -0.0010116400000000, -0.0014794900000000 ] - [ 0.0022368700000000, 0.0008731000000000, -0.0026189800000000 ] - [ -0.0016746700000000, 0.0000025800000000, -0.0020627100000000 ] - [ 0.0021040400000000, 0.0010116400000000, -0.0014794900000000 ] - [ 0.0022368700000000, -0.0008731000000000, -0.0026189800000000 ] - [ -0.0016746700000000, -0.0000025800000000, -0.0020627100000000 ] - [ 0.0003374900000000, 0.0000000000000000, -0.0020337700000000 ] - [ 0.0003430700000000, 0.0000000000000000, -0.0020889500000000 ] - [ -0.0008203100000000, 0.0000000000000000, -0.0020617400000000 ] - [ 0.0054115600000000, 0.0000000000000000, 0.0027221800000000 ] - [ 0.0056513000000000, 0.0000000000000000, -0.0029855100000000 ] - [ -0.0021373500000000, 0.0000000000000000, 0.0000013000000000 ] - [ 0.0002316000000000, 0.0010230800000000, -0.0001907100000000 ] - [ 0.0002363800000000, -0.0010252800000000, 0.0001927300000000 ] - [ -0.0006996800000000, 0.0000022600000000, 0.0000011800000000 ] - [ 0.0002316000000000, -0.0010230800000000, -0.0001907100000000 ] - [ 0.0002363800000000, 0.0010252800000000, 0.0001927300000000 ] - [ -0.0006996800000000, -0.0000022600000000, 0.0000011800000000 ] - [ 0.0050397600000000, 0.0000088100000000, 0.0000138500000000 ] - [ -0.0013588400000000, 0.0008116400000000, 0.0006099400000000 ] - [ -0.0013568200000000, -0.0008072200000000, -0.0006060700000000 ] - [ 0.0050397600000000, -0.0000088100000000, 0.0000138500000000 ] - [ -0.0013588400000000, -0.0008116400000000, 0.0006099400000000 ] - [ -0.0013568200000000, 0.0008072200000000, -0.0006060700000000 ] - [ 0.0002099300000000, 0.0000000000000000, -0.0000001200000000 ] - [ -0.0001312700000000, 0.0000000000000000, 0.0002620900000000 ] - [ -0.0001378200000000, 0.0000000000000000, -0.0002597000000000 ] - [ 0.0002319300000000, -0.0001177300000000, 0.0013191200000000 ] - [ 0.0002397000000000, 0.0001143800000000, 0.0028099800000000 ] - [ -0.0007473600000000, 0.0000007800000000, 0.0020630600000000 ] - [ 0.0002319300000000, 0.0001177300000000, 0.0013191200000000 ] - [ 0.0002397000000000, -0.0001143800000000, 0.0028099800000000 ] - [ -0.0007473600000000, -0.0000007800000000, 0.0020630600000000 ] - [ 0.0001356800000000, 0.0000000000000000, 0.0020201800000000 ] - [ 0.0001394000000000, 0.0000000000000000, 0.0021046800000000 ] - [ -0.0003586900000000, 0.0000000000000000, 0.0020624300000000 ] - [ 0.0002184600000000, 0.0000000000000000, -0.0020637400000000 ] - [ -0.0001437500000000, 0.0000000000000000, -0.0017330900000000 ] - [ -0.0001445200000000, 0.0000000000000000, -0.0023888000000000 ] - [ 0.0002712900000000, 0.0000001800000000, -0.0020628900000000 ] - [ -0.0001268400000000, -0.0000202500000000, -0.0020098400000000 ] - [ -0.0001268900000000, 0.0000192700000000, -0.0021143400000000 ] - [ 0.0002712900000000, -0.0000001800000000, -0.0020628900000000 ] - [ -0.0001268400000000, 0.0000202500000000, -0.0020098400000000 ] - [ -0.0001268900000000, -0.0000192700000000, -0.0021143400000000 ] - [ 0.0008449500000000, -0.0000011800000000, 0.0000001100000000 ] - [ -0.0004173800000000, 0.0000391400000000, -0.0002080200000000 ] - [ -0.0004193800000000, -0.0000351800000000, 0.0002079500000000 ] - [ 0.0008449500000000, 0.0000011800000000, 0.0000001100000000 ] - [ -0.0004173800000000, -0.0000391400000000, -0.0002080200000000 ] - [ -0.0004193800000000, 0.0000351800000000, 0.0002079500000000 ] - [ 0.0002391800000000, 0.0000000000000000, 0.0000002300000000 ] - [ -0.0001136200000000, 0.0000000000000000, -0.0000189800000000 ] - [ -0.0001158200000000, 0.0000000000000000, 0.0000193300000000 ] - [ 0.0002111300000000, 0.0000000000000000, 0.0003122000000000 ] - [ 0.0002132400000000, 0.0000000000000000, -0.0003108200000000 ] - [ -0.0003183500000000, 0.0000000000000000, 0.0000001300000000 ] - [ 0.0001276700000000, 0.0002778200000000, 0.0001814100000000 ] - [ 0.0001239700000000, -0.0002766200000000, -0.0001807500000000 ] - [ -0.0001774500000000, 0.0000004300000000, 0.0000000500000000 ] - [ 0.0001276700000000, -0.0002778200000000, 0.0001814100000000 ] - [ 0.0001239700000000, 0.0002766200000000, -0.0001807500000000 ] - [ -0.0001774500000000, -0.0000004300000000, 0.0000000500000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0025094600000000, 0.0025094600000000, 0.0002838100000000 ] - [ -0.0025094600000000, 0.0025094600000000, 0.0002838100000000 ] - [ 0.0000000000000000, 0.0001304600000000, -0.0004123800000000 ] - [ 0.0025094600000000, -0.0025094600000000, 0.0002838100000000 ] - [ -0.0025094600000000, -0.0025094600000000, 0.0002838100000000 ] - [ 0.0000000000000000, -0.0001304600000000, -0.0004123800000000 ] - [ 0.0001304600000000, 0.0000000000000000, -0.0004123800000000 ] - [ -0.0001304600000000, 0.0000000000000000, -0.0004123800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003019100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049895900000000 ] - [ 0.0003672100000000, 0.0000000000000000, 0.0005295900000000 ] - [ -0.0003672100000000, 0.0000000000000000, 0.0005295900000000 ] - [ 0.0000000000000000, 0.0003672100000000, 0.0005295900000000 ] - [ 0.0002384600000000, 0.0002384600000000, 0.0005381500000000 ] - [ -0.0002384600000000, 0.0002384600000000, 0.0005381500000000 ] - [ 0.0000000000000000, -0.0003672100000000, 0.0005295900000000 ] - [ 0.0002384600000000, -0.0002384600000000, 0.0005381500000000 ] - [ -0.0002384600000000, -0.0002384600000000, 0.0005381500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0716181100000000 ] - [ 0.0001349400000000, 0.0000000000000000, -0.0011179300000000 ] - [ -0.0001349400000000, 0.0000000000000000, -0.0011179300000000 ] - [ 0.0000000000000000, 0.0001349400000000, -0.0011179300000000 ] - [ 0.0000845700000000, 0.0000845700000000, -0.0003377800000000 ] - [ -0.0000845700000000, 0.0000845700000000, -0.0003377800000000 ] - [ 0.0000000000000000, -0.0001349400000000, -0.0011179300000000 ] - [ 0.0000845700000000, -0.0000845700000000, -0.0003377800000000 ] - [ -0.0000845700000000, -0.0000845700000000, -0.0003377800000000 ] - [ -0.0014565700000000, -0.0014565700000000, 0.0010528800000000 ] - [ 0.0014565700000000, -0.0014565700000000, 0.0010528800000000 ] - [ 0.0000000000000000, -0.0000235300000000, -0.0001686700000000 ] - [ -0.0014565700000000, 0.0014565700000000, 0.0010528800000000 ] - [ 0.0014565700000000, 0.0014565700000000, 0.0010528800000000 ] - [ 0.0000000000000000, 0.0000235300000000, -0.0001686700000000 ] - [ -0.0000235300000000, 0.0000000000000000, -0.0001686700000000 ] - [ 0.0000235300000000, 0.0000000000000000, -0.0001686700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001441300000000 ] - [ 0.0002012300000000, 0.0002012300000000, 0.0012389800000000 ] - [ -0.0002012300000000, 0.0002012300000000, 0.0012389800000000 ] - [ 0.0000000000000000, 0.0000908000000000, 0.0007349500000000 ] - [ 0.0002012300000000, -0.0002012300000000, 0.0012389800000000 ] - [ -0.0002012300000000, -0.0002012300000000, 0.0012389800000000 ] - [ 0.0000000000000000, -0.0000908000000000, 0.0007349500000000 ] - [ 0.0000908000000000, 0.0000000000000000, 0.0007349500000000 ] - [ -0.0000908000000000, 0.0000000000000000, 0.0007349500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004446300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0070993700000000 ] - [ -0.0014037000000000, 0.0000000000000000, 0.0008641000000000 ] - [ 0.0014037000000000, 0.0000000000000000, 0.0008641000000000 ] - [ 0.0000000000000000, -0.0014037000000000, 0.0008641000000000 ] - [ -0.0002004000000000, -0.0002004000000000, -0.0000883200000000 ] - [ 0.0002004000000000, -0.0002004000000000, -0.0000883200000000 ] - [ 0.0000000000000000, 0.0014037000000000, 0.0008641000000000 ] - [ -0.0002004000000000, 0.0002004000000000, -0.0000883200000000 ] - [ 0.0002004000000000, 0.0002004000000000, -0.0000883200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0216423800000000 ] - [ -0.0008400900000000, 0.0000000000000000, 0.0022960600000000 ] - [ 0.0008400900000000, 0.0000000000000000, 0.0022960600000000 ] - [ 0.0000000000000000, -0.0008400900000000, 0.0022960600000000 ] - [ -0.0004321900000000, -0.0004321900000000, 0.0023548700000000 ] - [ 0.0004321900000000, -0.0004321900000000, 0.0023548700000000 ] - [ 0.0000000000000000, 0.0008400900000000, 0.0022960600000000 ] - [ -0.0004321900000000, 0.0004321900000000, 0.0023548700000000 ] - [ 0.0004321900000000, 0.0004321900000000, 0.0023548700000000 ] - [ 0.0000120600000000, 0.0000120600000000, 0.0017052900000000 ] - [ -0.0000120600000000, 0.0000120600000000, 0.0017052900000000 ] - [ 0.0000000000000000, 0.0000026600000000, -0.0017913700000000 ] - [ 0.0000120600000000, -0.0000120600000000, 0.0017052900000000 ] - [ -0.0000120600000000, -0.0000120600000000, 0.0017052900000000 ] - [ 0.0000000000000000, -0.0000026600000000, -0.0017913700000000 ] - [ 0.0000026600000000, 0.0000000000000000, -0.0017913700000000 ] - [ -0.0000026600000000, 0.0000000000000000, -0.0017913700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019055600000000 ] - [ 0.0029591100000000, 0.0000000000000000, 0.0061269500000000 ] - [ -0.0029591100000000, 0.0000000000000000, 0.0061269500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006544100000000 ] - [ -0.0003485800000000, 0.0009426700000000, 0.0004354900000000 ] - [ 0.0003485800000000, 0.0009426700000000, 0.0004354900000000 ] - [ 0.0000000000000000, 0.0001429600000000, 0.0002650900000000 ] - [ -0.0003485800000000, -0.0009426700000000, 0.0004354900000000 ] - [ 0.0003485800000000, -0.0009426700000000, 0.0004354900000000 ] - [ 0.0000000000000000, -0.0001429600000000, 0.0002650900000000 ] - [ 0.0000000000000000, 0.0029591100000000, 0.0061269500000000 ] - [ 0.0009426700000000, -0.0003485800000000, 0.0004354900000000 ] - [ -0.0009426700000000, -0.0003485800000000, 0.0004354900000000 ] - [ 0.0000000000000000, -0.0029591100000000, 0.0061269500000000 ] - [ 0.0009426700000000, 0.0003485800000000, 0.0004354900000000 ] - [ -0.0009426700000000, 0.0003485800000000, 0.0004354900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006544100000000 ] - [ 0.0001429600000000, 0.0000000000000000, 0.0002650900000000 ] - [ -0.0001429600000000, 0.0000000000000000, 0.0002650900000000 ] - [ -0.0009908700000000, -0.0009908700000000, 0.0011381200000000 ] - [ 0.0009908700000000, -0.0009908700000000, 0.0011381200000000 ] - [ 0.0000000000000000, -0.0005041900000000, 0.0018711700000000 ] - [ -0.0009908700000000, 0.0009908700000000, 0.0011381200000000 ] - [ 0.0009908700000000, 0.0009908700000000, 0.0011381200000000 ] - [ 0.0000000000000000, 0.0005041900000000, 0.0018711700000000 ] - [ -0.0005041900000000, 0.0000000000000000, 0.0018711700000000 ] - [ 0.0005041900000000, 0.0000000000000000, 0.0018711700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019346700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039675500000000 ] - [ -0.0000452300000000, 0.0000000000000000, -0.0027735000000000 ] - [ 0.0000452300000000, 0.0000000000000000, -0.0027735000000000 ] - [ 0.0000000000000000, -0.0000452300000000, -0.0027735000000000 ] - [ 0.0000162200000000, 0.0000162200000000, -0.0023565600000000 ] - [ -0.0000162200000000, 0.0000162200000000, -0.0023565600000000 ] - [ 0.0000000000000000, 0.0000452300000000, -0.0027735000000000 ] - [ 0.0000162200000000, -0.0000162200000000, -0.0023565600000000 ] - [ -0.0000162200000000, -0.0000162200000000, -0.0023565600000000 ] - [ 0.0000000000000000, 0.0008254400000000, -0.0011936200000000 ] - [ -0.0003943700000000, -0.0000295400000000, -0.0005869500000000 ] - [ 0.0003943700000000, -0.0000295400000000, -0.0005869500000000 ] - [ 0.0000000000000000, -0.0008254400000000, -0.0011936200000000 ] - [ -0.0003943700000000, 0.0000295400000000, -0.0005869500000000 ] - [ 0.0003943700000000, 0.0000295400000000, -0.0005869500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002405100000000 ] - [ -0.0000446200000000, 0.0000000000000000, -0.0002072700000000 ] - [ 0.0000446200000000, 0.0000000000000000, -0.0002072700000000 ] - [ 0.0008254400000000, 0.0000000000000000, -0.0011936200000000 ] - [ -0.0008254400000000, 0.0000000000000000, -0.0011936200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002405100000000 ] - [ -0.0000295400000000, -0.0003943700000000, -0.0005869500000000 ] - [ 0.0000295400000000, -0.0003943700000000, -0.0005869500000000 ] - [ 0.0000000000000000, -0.0000446200000000, -0.0002072700000000 ] - [ -0.0000295400000000, 0.0003943700000000, -0.0005869500000000 ] - [ 0.0000295400000000, 0.0003943700000000, -0.0005869500000000 ] - [ 0.0000000000000000, 0.0000446200000000, -0.0002072700000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0025399600000000, -0.0025399600000000, -0.0002683600000000 ] - [ 0.0025399600000000, -0.0025399600000000, -0.0002683600000000 ] - [ 0.0000000000000000, -0.0001524100000000, 0.0004148600000000 ] - [ -0.0025399600000000, 0.0025399600000000, -0.0002683600000000 ] - [ 0.0025399600000000, 0.0025399600000000, -0.0002683600000000 ] - [ 0.0000000000000000, 0.0001524100000000, 0.0004148600000000 ] - [ -0.0001524100000000, 0.0000000000000000, 0.0004148600000000 ] - [ 0.0001524100000000, 0.0000000000000000, 0.0004148600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003038900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049445900000000 ] - [ -0.0003869200000000, 0.0000000000000000, -0.0005291600000000 ] - [ 0.0003869200000000, 0.0000000000000000, -0.0005291600000000 ] - [ 0.0000000000000000, -0.0003869200000000, -0.0005291600000000 ] - [ -0.0002746500000000, -0.0002746500000000, -0.0005377000000000 ] - [ 0.0002746500000000, -0.0002746500000000, -0.0005377000000000 ] - [ 0.0000000000000000, 0.0003869200000000, -0.0005291600000000 ] - [ -0.0002746500000000, 0.0002746500000000, -0.0005377000000000 ] - [ 0.0002746500000000, 0.0002746500000000, -0.0005377000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0715692700000000 ] - [ -0.0001544100000000, 0.0000000000000000, 0.0014283500000000 ] - [ 0.0001544100000000, 0.0000000000000000, 0.0014283500000000 ] - [ 0.0000000000000000, -0.0001544100000000, 0.0014283500000000 ] - [ -0.0000809500000000, -0.0000809500000000, 0.0006089100000000 ] - [ 0.0000809500000000, -0.0000809500000000, 0.0006089100000000 ] - [ 0.0000000000000000, 0.0001544100000000, 0.0014283500000000 ] - [ -0.0000809500000000, 0.0000809500000000, 0.0006089100000000 ] - [ 0.0000809500000000, 0.0000809500000000, 0.0006089100000000 ] - [ 0.0014581400000000, 0.0014581400000000, -0.0013239900000000 ] - [ -0.0014581400000000, 0.0014581400000000, -0.0013239900000000 ] - [ 0.0000000000000000, 0.0000110000000000, -0.0001469800000000 ] - [ 0.0014581400000000, -0.0014581400000000, -0.0013239900000000 ] - [ -0.0014581400000000, -0.0014581400000000, -0.0013239900000000 ] - [ 0.0000000000000000, -0.0000110000000000, -0.0001469800000000 ] - [ 0.0000110000000000, 0.0000000000000000, -0.0001469800000000 ] - [ -0.0000110000000000, 0.0000000000000000, -0.0001469800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001934100000000 ] - [ -0.0001981600000000, -0.0001981600000000, -0.0009665100000000 ] - [ 0.0001981600000000, -0.0001981600000000, -0.0009665100000000 ] - [ 0.0000000000000000, -0.0001032100000000, -0.0004219900000000 ] - [ -0.0001981600000000, 0.0001981600000000, -0.0009665100000000 ] - [ 0.0001981600000000, 0.0001981600000000, -0.0009665100000000 ] - [ 0.0000000000000000, 0.0001032100000000, -0.0004219900000000 ] - [ -0.0001032100000000, 0.0000000000000000, -0.0004219900000000 ] - [ 0.0001032100000000, 0.0000000000000000, -0.0004219900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001059500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0074904300000000 ] - [ 0.0013915900000000, 0.0000000000000000, -0.0011709000000000 ] - [ -0.0013915900000000, 0.0000000000000000, -0.0011709000000000 ] - [ 0.0000000000000000, 0.0013915900000000, -0.0011709000000000 ] - [ 0.0002065900000000, 0.0002065900000000, -0.0001789500000000 ] - [ -0.0002065900000000, 0.0002065900000000, -0.0001789500000000 ] - [ 0.0000000000000000, -0.0013915900000000, -0.0011709000000000 ] - [ 0.0002065900000000, -0.0002065900000000, -0.0001789500000000 ] - [ -0.0002065900000000, -0.0002065900000000, -0.0001789500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0165423100000000 ] - [ 0.0008359700000000, 0.0000000000000000, 0.0018315700000000 ] - [ -0.0008359700000000, 0.0000000000000000, 0.0018315700000000 ] - [ 0.0000000000000000, 0.0008359700000000, 0.0018315700000000 ] - [ 0.0004301600000000, 0.0004301600000000, 0.0017733100000000 ] - [ -0.0004301600000000, 0.0004301600000000, 0.0017733100000000 ] - [ 0.0000000000000000, -0.0008359700000000, 0.0018315700000000 ] - [ 0.0004301600000000, -0.0004301600000000, 0.0017733100000000 ] - [ -0.0004301600000000, -0.0004301600000000, 0.0017733100000000 ] - [ -0.0000249900000000, -0.0000249900000000, -0.0058241900000000 ] - [ 0.0000249900000000, -0.0000249900000000, -0.0058241900000000 ] - [ 0.0000000000000000, -0.0000046400000000, -0.0023300900000000 ] - [ -0.0000249900000000, 0.0000249900000000, -0.0058241900000000 ] - [ 0.0000249900000000, 0.0000249900000000, -0.0058241900000000 ] - [ 0.0000000000000000, 0.0000046400000000, -0.0023300900000000 ] - [ -0.0000046400000000, 0.0000000000000000, -0.0023300900000000 ] - [ 0.0000046400000000, 0.0000000000000000, -0.0023300900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022160000000000 ] - [ -0.0031933000000000, 0.0000000000000000, -0.0062954000000000 ] - [ 0.0031933000000000, 0.0000000000000000, -0.0062954000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006570000000000 ] - [ 0.0003500700000000, -0.0009416200000000, -0.0004372000000000 ] - [ -0.0003500700000000, -0.0009416200000000, -0.0004372000000000 ] - [ 0.0000000000000000, -0.0001390500000000, -0.0002658300000000 ] - [ 0.0003500700000000, 0.0009416200000000, -0.0004372000000000 ] - [ -0.0003500700000000, 0.0009416200000000, -0.0004372000000000 ] - [ 0.0000000000000000, 0.0001390500000000, -0.0002658300000000 ] - [ 0.0000000000000000, -0.0031933000000000, -0.0062954000000000 ] - [ -0.0009416200000000, 0.0003500700000000, -0.0004372000000000 ] - [ 0.0009416200000000, 0.0003500700000000, -0.0004372000000000 ] - [ 0.0000000000000000, 0.0031933000000000, -0.0062954000000000 ] - [ -0.0009416200000000, -0.0003500700000000, -0.0004372000000000 ] - [ 0.0009416200000000, -0.0003500700000000, -0.0004372000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006570000000000 ] - [ -0.0001390500000000, 0.0000000000000000, -0.0002658300000000 ] - [ 0.0001390500000000, 0.0000000000000000, -0.0002658300000000 ] - [ 0.0009951700000000, 0.0009951700000000, 0.0029844600000000 ] - [ -0.0009951700000000, 0.0009951700000000, 0.0029844600000000 ] - [ 0.0000000000000000, 0.0005043800000000, 0.0022518000000000 ] - [ 0.0009951700000000, -0.0009951700000000, 0.0029844600000000 ] - [ -0.0009951700000000, -0.0009951700000000, 0.0029844600000000 ] - [ 0.0000000000000000, -0.0005043800000000, 0.0022518000000000 ] - [ 0.0005043800000000, 0.0000000000000000, 0.0022518000000000 ] - [ -0.0005043800000000, 0.0000000000000000, 0.0022518000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021884500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001599000000000 ] - [ 0.0000439900000000, 0.0000000000000000, -0.0013526500000000 ] - [ -0.0000439900000000, 0.0000000000000000, -0.0013526500000000 ] - [ 0.0000000000000000, 0.0000439900000000, -0.0013526500000000 ] - [ -0.0000182800000000, -0.0000182800000000, -0.0017698100000000 ] - [ 0.0000182800000000, -0.0000182800000000, -0.0017698100000000 ] - [ 0.0000000000000000, -0.0000439900000000, -0.0013526500000000 ] - [ -0.0000182800000000, 0.0000182800000000, -0.0017698100000000 ] - [ 0.0000182800000000, 0.0000182800000000, -0.0017698100000000 ] - [ 0.0000000000000000, -0.0008124300000000, 0.0011877100000000 ] - [ 0.0003931700000000, 0.0000331600000000, 0.0005869800000000 ] - [ -0.0003931700000000, 0.0000331600000000, 0.0005869800000000 ] - [ 0.0000000000000000, 0.0008124300000000, 0.0011877100000000 ] - [ 0.0003931700000000, -0.0000331600000000, 0.0005869800000000 ] - [ -0.0003931700000000, -0.0000331600000000, 0.0005869800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002409400000000 ] - [ 0.0000455600000000, 0.0000000000000000, 0.0002077500000000 ] - [ -0.0000455600000000, 0.0000000000000000, 0.0002077500000000 ] - [ -0.0008124300000000, 0.0000000000000000, 0.0011877100000000 ] - [ 0.0008124300000000, 0.0000000000000000, 0.0011877100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002409400000000 ] - [ 0.0000331600000000, 0.0003931700000000, 0.0005869800000000 ] - [ -0.0000331600000000, 0.0003931700000000, 0.0005869800000000 ] - [ 0.0000000000000000, 0.0000455600000000, 0.0002077500000000 ] - [ 0.0000331600000000, -0.0003931700000000, 0.0005869800000000 ] - [ -0.0000331600000000, -0.0003931700000000, 0.0005869800000000 ] - [ 0.0000000000000000, -0.0000455600000000, 0.0002077500000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001456500000000, -0.0000606000000000, -0.0002680600000000 ] - [ 0.0001876200000000, 0.0000210500000000, 0.0002660900000000 ] - [ -0.0004558000000000, -0.0000099500000000, 0.0000008200000000 ] - [ 0.0001456500000000, 0.0000606000000000, -0.0002680600000000 ] - [ 0.0001876200000000, -0.0000210500000000, 0.0002660900000000 ] - [ -0.0004558000000000, 0.0000099500000000, 0.0000008200000000 ] - [ 0.0001946200000000, 0.0000000000000000, -0.0000173500000000 ] - [ 0.0002178600000000, 0.0000000000000000, 0.0000177200000000 ] - [ -0.0004127700000000, 0.0000000000000000, -0.0000000700000000 ] - [ 0.0071359500000000, 0.0000000000000000, 0.0000142600000000 ] - [ -0.0015400400000000, 0.0000000000000000, -0.0006978200000000 ] - [ -0.0015142400000000, 0.0000000000000000, 0.0007006500000000 ] - [ 0.0018019100000000, -0.0000114600000000, -0.0000029400000000 ] - [ -0.0009132600000000, -0.0005233100000000, -0.0005016800000000 ] - [ -0.0008772200000000, 0.0004884400000000, 0.0005076400000000 ] - [ 0.0018019100000000, 0.0000114600000000, -0.0000029400000000 ] - [ -0.0009132600000000, 0.0005233100000000, -0.0005016800000000 ] - [ -0.0008772200000000, -0.0004884400000000, 0.0005076400000000 ] - [ 0.0014906100000000, 0.0000000000000000, 0.0002186600000000 ] - [ -0.0006738600000000, 0.0000000000000000, 0.0009821100000000 ] - [ -0.0006569300000000, 0.0000000000000000, -0.0006688300000000 ] - [ 0.0006582900000000, -0.0000052100000000, 0.0001755200000000 ] - [ -0.0003678600000000, -0.0002320200000000, 0.0005421800000000 ] - [ -0.0003742300000000, 0.0002370200000000, -0.0002723100000000 ] - [ 0.0006582900000000, 0.0000052100000000, 0.0001755200000000 ] - [ -0.0003678600000000, 0.0002320200000000, 0.0005421800000000 ] - [ -0.0003742300000000, -0.0002370200000000, -0.0002723100000000 ] - [ 0.0020990400000000, -0.0009909600000000, -0.0000833700000000 ] - [ 0.0022354700000000, 0.0008747100000000, -0.0001608700000000 ] - [ -0.0016664100000000, -0.0000050200000000, -0.0001602500000000 ] - [ 0.0020990400000000, 0.0009909600000000, -0.0000833700000000 ] - [ 0.0022354700000000, -0.0008747100000000, -0.0001608700000000 ] - [ -0.0016664100000000, 0.0000050200000000, -0.0001602500000000 ] - [ 0.0003417700000000, 0.0000000000000000, -0.0001415700000000 ] - [ 0.0003505000000000, 0.0000000000000000, -0.0001670600000000 ] - [ -0.0008324900000000, 0.0000000000000000, -0.0001801800000000 ] - [ 0.0002349900000000, -0.0001032400000000, 0.0011053600000000 ] - [ 0.0002299700000000, 0.0001091300000000, -0.0008421900000000 ] - [ -0.0007404400000000, -0.0000058000000000, 0.0001589500000000 ] - [ 0.0002349900000000, 0.0001032400000000, 0.0011053600000000 ] - [ 0.0002299700000000, -0.0001091300000000, -0.0008421900000000 ] - [ -0.0007404400000000, 0.0000058000000000, 0.0001589500000000 ] - [ 0.0001381200000000, 0.0000000000000000, 0.0006548800000000 ] - [ 0.0001497700000000, 0.0000000000000000, -0.0003443700000000 ] - [ -0.0003713800000000, 0.0000000000000000, 0.0001676000000000 ] - [ 0.0002065300000000, 0.0000000000000000, -0.0001788700000000 ] - [ -0.0001438600000000, 0.0000000000000000, -0.0001820600000000 ] - [ -0.0001334800000000, 0.0000000000000000, -0.0001284000000000 ] - [ 0.0002779700000000, -0.0000056500000000, -0.0001628600000000 ] - [ -0.0001270600000000, -0.0000069600000000, -0.0001023000000000 ] - [ -0.0001329700000000, 0.0000128200000000, -0.0001746100000000 ] - [ 0.0002779700000000, 0.0000056500000000, -0.0001628600000000 ] - [ -0.0001270600000000, 0.0000069600000000, -0.0001023000000000 ] - [ -0.0001329700000000, -0.0000128200000000, -0.0001746100000000 ] - [ -0.0290704700000000, 0.0000000000000000, 0.0019476000000000 ] - [ 0.0035314900000000, 0.0000000000000000, 0.0019055900000000 ] - [ 0.0034887300000000, 0.0000000000000000, 0.0022225600000000 ] - [ -0.0030340300000000, -0.0000025500000000, 0.0020608000000000 ] - [ 0.0014530000000000, 0.0007575900000000, 0.0019216600000000 ] - [ 0.0014515600000000, -0.0007570800000000, 0.0022077300000000 ] - [ -0.0030340300000000, 0.0000025500000000, 0.0020608000000000 ] - [ 0.0014530000000000, -0.0007575900000000, 0.0019216600000000 ] - [ 0.0014515600000000, 0.0007570800000000, 0.0022077300000000 ] - [ 0.0010721100000000, 0.0018831500000000, 0.0015279700000000 ] - [ 0.0010682200000000, -0.0018986400000000, -0.0056691000000000 ] - [ 0.0006216200000000, -0.0000016400000000, -0.0020610100000000 ] - [ 0.0010721100000000, -0.0018831500000000, 0.0015279700000000 ] - [ 0.0010682200000000, 0.0018986400000000, -0.0056691000000000 ] - [ 0.0006216200000000, 0.0000016400000000, -0.0020610100000000 ] - [ -0.0002319200000000, 0.0000000000000000, -0.0016808100000000 ] - [ -0.0002328800000000, 0.0000000000000000, -0.0024431800000000 ] - [ 0.0004843200000000, 0.0000000000000000, -0.0020606600000000 ] - [ -0.0000392700000000, 0.0000000000000000, 0.0002016400000000 ] - [ -0.0000484000000000, 0.0000000000000000, -0.0001944300000000 ] - [ 0.0004724700000000, 0.0000000000000000, -0.0000014100000000 ] - [ -0.0001708800000000, -0.0000743200000000, 0.0000823400000000 ] - [ -0.0001715900000000, 0.0000748300000000, -0.0000821500000000 ] - [ 0.0003420400000000, 0.0000017900000000, 0.0000002300000000 ] - [ -0.0001708800000000, 0.0000743200000000, 0.0000823400000000 ] - [ -0.0001715900000000, -0.0000748300000000, -0.0000821500000000 ] - [ 0.0003420400000000, -0.0000017900000000, 0.0000002300000000 ] - [ -0.0001266900000000, 0.0000030500000000, 0.0000021600000000 ] - [ 0.0000510200000000, -0.0000524200000000, -0.0001779000000000 ] - [ 0.0000525600000000, 0.0000510200000000, 0.0001770100000000 ] - [ -0.0001266900000000, -0.0000030500000000, 0.0000021600000000 ] - [ 0.0000510200000000, 0.0000524200000000, -0.0001779000000000 ] - [ 0.0000525600000000, -0.0000510200000000, 0.0001770100000000 ] - [ -0.0000371900000000, 0.0000000000000000, 0.0000002300000000 ] - [ 0.0000182900000000, 0.0000000000000000, -0.0001242400000000 ] - [ 0.0000153100000000, 0.0000000000000000, 0.0001245300000000 ] - [ -0.0000431300000000, 0.0000242200000000, 0.0018596900000000 ] - [ -0.0000423100000000, -0.0000254600000000, 0.0022675200000000 ] - [ 0.0001860300000000, -0.0000000300000000, 0.0020619000000000 ] - [ -0.0000431300000000, -0.0000242200000000, 0.0018596900000000 ] - [ -0.0000423100000000, 0.0000254600000000, 0.0022675200000000 ] - [ 0.0001860300000000, 0.0000000300000000, 0.0020619000000000 ] - [ -0.0000992600000000, 0.0000000000000000, 0.0018742400000000 ] - [ -0.0000995500000000, 0.0000000000000000, 0.0022505500000000 ] - [ 0.0001948700000000, 0.0000000000000000, 0.0020614600000000 ] - [ -0.0003179600000000, 0.0000000000000000, -0.0020664200000000 ] - [ 0.0004902700000000, 0.0000000000000000, -0.0017615400000000 ] - [ 0.0004884000000000, 0.0000000000000000, -0.0023617900000000 ] - [ -0.0006839700000000, 0.0000001900000000, -0.0020614000000000 ] - [ 0.0003499500000000, 0.0000330400000000, -0.0018866600000000 ] - [ 0.0003498700000000, -0.0000336000000000, -0.0022390000000000 ] - [ -0.0006839700000000, -0.0000001900000000, -0.0020614000000000 ] - [ 0.0003499500000000, -0.0000330400000000, -0.0018866600000000 ] - [ 0.0003498700000000, 0.0000336000000000, -0.0022390000000000 ] - [ -0.0043083300000000, 0.0000252900000000, -0.0000158700000000 ] - [ 0.0015054100000000, -0.0001948100000000, 0.0010469200000000 ] - [ 0.0015036000000000, 0.0001904800000000, -0.0010482300000000 ] - [ -0.0043083300000000, -0.0000252900000000, -0.0000158700000000 ] - [ 0.0015054100000000, 0.0001948100000000, 0.0010469200000000 ] - [ 0.0015036000000000, -0.0001904800000000, -0.0010482300000000 ] - [ -0.0008608000000000, 0.0000000000000000, 0.0000000800000000 ] - [ 0.0004486800000000, 0.0000000000000000, 0.0001332800000000 ] - [ 0.0004458800000000, 0.0000000000000000, -0.0001336400000000 ] - [ 0.0042319700000000, 0.0000000000000000, -0.0087595400000000 ] - [ 0.0042160200000000, 0.0000000000000000, 0.0088190300000000 ] - [ 0.0010505200000000, 0.0000000000000000, 0.0000000900000000 ] - [ -0.0002716900000000, -0.0009289100000000, -0.0010528400000000 ] - [ -0.0002655600000000, 0.0009309200000000, 0.0010519700000000 ] - [ 0.0006524200000000, 0.0000010700000000, -0.0000001500000000 ] - [ -0.0002716900000000, 0.0009289100000000, -0.0010528400000000 ] - [ -0.0002655600000000, -0.0009309200000000, 0.0010519700000000 ] - [ 0.0006524200000000, -0.0000010700000000, -0.0000001500000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0011407700000000, -0.0011407700000000, -0.0010119300000000 ] - [ 0.0011407700000000, -0.0011407700000000, -0.0010119300000000 ] - [ 0.0000000000000000, -0.0002733500000000, -0.0001638300000000 ] - [ -0.0011407700000000, 0.0011407700000000, -0.0010119300000000 ] - [ 0.0011407700000000, 0.0011407700000000, -0.0010119300000000 ] - [ 0.0000000000000000, 0.0002733500000000, -0.0001638300000000 ] - [ -0.0002733500000000, 0.0000000000000000, -0.0001638300000000 ] - [ 0.0002733500000000, 0.0000000000000000, -0.0001638300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000789800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0078659800000000 ] - [ -0.0018784300000000, 0.0000000000000000, -0.0001322200000000 ] - [ 0.0018784300000000, 0.0000000000000000, -0.0001322200000000 ] - [ 0.0000000000000000, -0.0018784300000000, -0.0001322200000000 ] - [ -0.0001029000000000, -0.0001029000000000, 0.0000486100000000 ] - [ 0.0001029000000000, -0.0001029000000000, 0.0000486100000000 ] - [ 0.0000000000000000, 0.0018784300000000, -0.0001322200000000 ] - [ -0.0001029000000000, 0.0001029000000000, 0.0000486100000000 ] - [ 0.0001029000000000, 0.0001029000000000, 0.0000486100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0187372600000000 ] - [ 0.0009271900000000, 0.0000000000000000, 0.0003896300000000 ] - [ -0.0009271900000000, 0.0000000000000000, 0.0003896300000000 ] - [ 0.0000000000000000, 0.0009271900000000, 0.0003896300000000 ] - [ 0.0001976300000000, 0.0001976300000000, 0.0004261000000000 ] - [ -0.0001976300000000, 0.0001976300000000, 0.0004261000000000 ] - [ 0.0000000000000000, -0.0009271900000000, 0.0003896300000000 ] - [ 0.0001976300000000, -0.0001976300000000, 0.0004261000000000 ] - [ -0.0001976300000000, -0.0001976300000000, 0.0004261000000000 ] - [ 0.0005751200000000, 0.0005751200000000, 0.0036309600000000 ] - [ -0.0005751200000000, 0.0005751200000000, 0.0036309600000000 ] - [ 0.0000000000000000, 0.0000223300000000, 0.0001164800000000 ] - [ 0.0005751200000000, -0.0005751200000000, 0.0036309600000000 ] - [ -0.0005751200000000, -0.0005751200000000, 0.0036309600000000 ] - [ 0.0000000000000000, -0.0000223300000000, 0.0001164800000000 ] - [ 0.0000223300000000, 0.0000000000000000, 0.0001164800000000 ] - [ -0.0000223300000000, 0.0000000000000000, 0.0001164800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000047000000000 ] - [ 0.0007528300000000, 0.0007528300000000, -0.0007916100000000 ] - [ -0.0007528300000000, 0.0007528300000000, -0.0007916100000000 ] - [ 0.0000000000000000, 0.0000369700000000, -0.0000373200000000 ] - [ 0.0007528300000000, -0.0007528300000000, -0.0007916100000000 ] - [ -0.0007528300000000, -0.0007528300000000, -0.0007916100000000 ] - [ 0.0000000000000000, -0.0000369700000000, -0.0000373200000000 ] - [ 0.0000369700000000, 0.0000000000000000, -0.0000373200000000 ] - [ -0.0000369700000000, 0.0000000000000000, -0.0000373200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000455600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020826700000000 ] - [ 0.0003225100000000, 0.0000000000000000, -0.0008639900000000 ] - [ -0.0003225100000000, 0.0000000000000000, -0.0008639900000000 ] - [ 0.0000000000000000, 0.0003225100000000, -0.0008639900000000 ] - [ 0.0000556100000000, 0.0000556100000000, -0.0004262100000000 ] - [ -0.0000556100000000, 0.0000556100000000, -0.0004262100000000 ] - [ 0.0000000000000000, -0.0003225100000000, -0.0008639900000000 ] - [ 0.0000556100000000, -0.0000556100000000, -0.0004262100000000 ] - [ -0.0000556100000000, -0.0000556100000000, -0.0004262100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0563823400000000 ] - [ 0.0001554700000000, 0.0000000000000000, 0.0011565300000000 ] - [ -0.0001554700000000, 0.0000000000000000, 0.0011565300000000 ] - [ 0.0000000000000000, 0.0001554700000000, 0.0011565300000000 ] - [ 0.0001417400000000, 0.0001417400000000, 0.0019315800000000 ] - [ -0.0001417400000000, 0.0001417400000000, 0.0019315800000000 ] - [ 0.0000000000000000, -0.0001554700000000, 0.0011565300000000 ] - [ 0.0001417400000000, -0.0001417400000000, 0.0019315800000000 ] - [ -0.0001417400000000, -0.0001417400000000, 0.0019315800000000 ] - [ 0.0035887300000000, 0.0035887300000000, -0.0018077900000000 ] - [ -0.0035887300000000, 0.0035887300000000, -0.0018077900000000 ] - [ 0.0000000000000000, 0.0003802800000000, -0.0025030800000000 ] - [ 0.0035887300000000, -0.0035887300000000, -0.0018077900000000 ] - [ -0.0035887300000000, -0.0035887300000000, -0.0018077900000000 ] - [ 0.0000000000000000, -0.0003802800000000, -0.0025030800000000 ] - [ 0.0003802800000000, 0.0000000000000000, -0.0025030800000000 ] - [ -0.0003802800000000, 0.0000000000000000, -0.0025030800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022708900000000 ] - [ 0.0016812600000000, 0.0000000000000000, 0.0018454300000000 ] - [ -0.0016812600000000, 0.0000000000000000, 0.0018454300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002477700000000 ] - [ 0.0003042000000000, -0.0003914300000000, 0.0001749200000000 ] - [ -0.0003042000000000, -0.0003914300000000, 0.0001749200000000 ] - [ 0.0000000000000000, -0.0001336700000000, 0.0000729300000000 ] - [ 0.0003042000000000, 0.0003914300000000, 0.0001749200000000 ] - [ -0.0003042000000000, 0.0003914300000000, 0.0001749200000000 ] - [ 0.0000000000000000, 0.0001336700000000, 0.0000729300000000 ] - [ 0.0000000000000000, 0.0016812600000000, 0.0018454300000000 ] - [ -0.0003914300000000, 0.0003042000000000, 0.0001749200000000 ] - [ 0.0003914300000000, 0.0003042000000000, 0.0001749200000000 ] - [ 0.0000000000000000, -0.0016812600000000, 0.0018454300000000 ] - [ -0.0003914300000000, -0.0003042000000000, 0.0001749200000000 ] - [ 0.0003914300000000, -0.0003042000000000, 0.0001749200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002477700000000 ] - [ -0.0001336700000000, 0.0000000000000000, 0.0000729300000000 ] - [ 0.0001336700000000, 0.0000000000000000, 0.0000729300000000 ] - [ 0.0002055800000000, 0.0002055800000000, 0.0029318900000000 ] - [ -0.0002055800000000, 0.0002055800000000, 0.0029318900000000 ] - [ 0.0000000000000000, 0.0001885100000000, 0.0023650800000000 ] - [ 0.0002055800000000, -0.0002055800000000, 0.0029318900000000 ] - [ -0.0002055800000000, -0.0002055800000000, 0.0029318900000000 ] - [ 0.0000000000000000, -0.0001885100000000, 0.0023650800000000 ] - [ 0.0001885100000000, 0.0000000000000000, 0.0023650800000000 ] - [ -0.0001885100000000, 0.0000000000000000, 0.0023650800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022267200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019631300000000 ] - [ 0.0003017400000000, 0.0000000000000000, -0.0014270900000000 ] - [ -0.0003017400000000, 0.0000000000000000, -0.0014270900000000 ] - [ 0.0000000000000000, 0.0003017400000000, -0.0014270900000000 ] - [ 0.0001766100000000, 0.0001766100000000, -0.0018682600000000 ] - [ -0.0001766100000000, 0.0001766100000000, -0.0018682600000000 ] - [ 0.0000000000000000, -0.0003017400000000, -0.0014270900000000 ] - [ 0.0001766100000000, -0.0001766100000000, -0.0018682600000000 ] - [ -0.0001766100000000, -0.0001766100000000, -0.0018682600000000 ] - [ 0.0000000000000000, -0.0119217900000000, 0.0066095200000000 ] - [ 0.0004478700000000, -0.0004406900000000, 0.0002059200000000 ] - [ -0.0004478700000000, -0.0004406900000000, 0.0002059200000000 ] - [ 0.0000000000000000, 0.0119217900000000, 0.0066095200000000 ] - [ 0.0004478700000000, 0.0004406900000000, 0.0002059200000000 ] - [ -0.0004478700000000, 0.0004406900000000, 0.0002059200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000321400000000 ] - [ 0.0000825300000000, 0.0000000000000000, 0.0000352000000000 ] - [ -0.0000825300000000, 0.0000000000000000, 0.0000352000000000 ] - [ -0.0119217900000000, 0.0000000000000000, 0.0066095200000000 ] - [ 0.0119217900000000, 0.0000000000000000, 0.0066095200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000321400000000 ] - [ -0.0004406900000000, 0.0004478700000000, 0.0002059200000000 ] - [ 0.0004406900000000, 0.0004478700000000, 0.0002059200000000 ] - [ 0.0000000000000000, 0.0000825300000000, 0.0000352000000000 ] - [ -0.0004406900000000, -0.0004478700000000, 0.0002059200000000 ] - [ 0.0004406900000000, -0.0004478700000000, 0.0002059200000000 ] - [ 0.0000000000000000, -0.0000825300000000, 0.0000352000000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0011046900000000, 0.0011046900000000, 0.0010160500000000 ] - [ -0.0011046900000000, 0.0011046900000000, 0.0010160500000000 ] - [ 0.0000000000000000, 0.0002523000000000, 0.0001644700000000 ] - [ 0.0011046900000000, -0.0011046900000000, 0.0010160500000000 ] - [ -0.0011046900000000, -0.0011046900000000, 0.0010160500000000 ] - [ 0.0000000000000000, -0.0002523000000000, 0.0001644700000000 ] - [ 0.0002523000000000, 0.0000000000000000, 0.0001644700000000 ] - [ -0.0002523000000000, 0.0000000000000000, 0.0001644700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000782800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0085711500000000 ] - [ 0.0018389500000000, 0.0000000000000000, 0.0001364700000000 ] - [ -0.0018389500000000, 0.0000000000000000, 0.0001364700000000 ] - [ 0.0000000000000000, 0.0018389500000000, 0.0001364700000000 ] - [ 0.0000665300000000, 0.0000665300000000, -0.0000444700000000 ] - [ -0.0000665300000000, 0.0000665300000000, -0.0000444700000000 ] - [ 0.0000000000000000, -0.0018389500000000, 0.0001364700000000 ] - [ 0.0000665300000000, -0.0000665300000000, -0.0000444700000000 ] - [ -0.0000665300000000, -0.0000665300000000, -0.0000444700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0194479300000000 ] - [ -0.0009447200000000, 0.0000000000000000, -0.0000774900000000 ] - [ 0.0009447200000000, 0.0000000000000000, -0.0000774900000000 ] - [ 0.0000000000000000, -0.0009447200000000, -0.0000774900000000 ] - [ -0.0001921700000000, -0.0001921700000000, -0.0001595000000000 ] - [ 0.0001921700000000, -0.0001921700000000, -0.0001595000000000 ] - [ 0.0000000000000000, 0.0009447200000000, -0.0000774900000000 ] - [ -0.0001921700000000, 0.0001921700000000, -0.0001595000000000 ] - [ 0.0001921700000000, 0.0001921700000000, -0.0001595000000000 ] - [ -0.0005662600000000, -0.0005662600000000, -0.0038998400000000 ] - [ 0.0005662600000000, -0.0005662600000000, -0.0038998400000000 ] - [ 0.0000000000000000, -0.0000338800000000, -0.0004313300000000 ] - [ -0.0005662600000000, 0.0005662600000000, -0.0038998400000000 ] - [ 0.0005662600000000, 0.0005662600000000, -0.0038998400000000 ] - [ 0.0000000000000000, 0.0000338800000000, -0.0004313300000000 ] - [ -0.0000338800000000, 0.0000000000000000, -0.0004313300000000 ] - [ 0.0000338800000000, 0.0000000000000000, -0.0004313300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003291500000000 ] - [ -0.0007402900000000, -0.0007402900000000, 0.0010580300000000 ] - [ 0.0007402900000000, -0.0007402900000000, 0.0010580300000000 ] - [ 0.0000000000000000, -0.0000482400000000, 0.0003505200000000 ] - [ -0.0007402900000000, 0.0007402900000000, 0.0010580300000000 ] - [ 0.0007402900000000, 0.0007402900000000, 0.0010580300000000 ] - [ 0.0000000000000000, 0.0000482400000000, 0.0003505200000000 ] - [ -0.0000482400000000, 0.0000000000000000, 0.0003505200000000 ] - [ 0.0000482400000000, 0.0000000000000000, 0.0003505200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002945900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017270300000000 ] - [ -0.0003339100000000, 0.0000000000000000, 0.0005545400000000 ] - [ 0.0003339100000000, 0.0000000000000000, 0.0005545400000000 ] - [ 0.0000000000000000, -0.0003339100000000, 0.0005545400000000 ] - [ -0.0000498400000000, -0.0000498400000000, 0.0001571300000000 ] - [ 0.0000498400000000, -0.0000498400000000, 0.0001571300000000 ] - [ 0.0000000000000000, 0.0003339100000000, 0.0005545400000000 ] - [ -0.0000498400000000, 0.0000498400000000, 0.0001571300000000 ] - [ 0.0000498400000000, 0.0000498400000000, 0.0001571300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0606946600000000 ] - [ -0.0001626800000000, 0.0000000000000000, 0.0029692300000000 ] - [ 0.0001626800000000, 0.0000000000000000, 0.0029692300000000 ] - [ 0.0000000000000000, -0.0001626800000000, 0.0029692300000000 ] - [ -0.0001452200000000, -0.0001452200000000, 0.0021956100000000 ] - [ 0.0001452200000000, -0.0001452200000000, 0.0021956100000000 ] - [ 0.0000000000000000, 0.0001626800000000, 0.0029692300000000 ] - [ -0.0001452200000000, 0.0001452200000000, 0.0021956100000000 ] - [ 0.0001452200000000, 0.0001452200000000, 0.0021956100000000 ] - [ -0.0036101200000000, -0.0036101200000000, -0.0023145200000000 ] - [ 0.0036101200000000, -0.0036101200000000, -0.0023145200000000 ] - [ 0.0000000000000000, -0.0003829100000000, -0.0016181700000000 ] - [ -0.0036101200000000, 0.0036101200000000, -0.0023145200000000 ] - [ 0.0036101200000000, 0.0036101200000000, -0.0023145200000000 ] - [ 0.0000000000000000, 0.0003829100000000, -0.0016181700000000 ] - [ -0.0003829100000000, 0.0000000000000000, -0.0016181700000000 ] - [ 0.0003829100000000, 0.0000000000000000, -0.0016181700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018516200000000 ] - [ -0.0016715000000000, 0.0000000000000000, -0.0018532200000000 ] - [ 0.0016715000000000, 0.0000000000000000, -0.0018532200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002497400000000 ] - [ -0.0003050400000000, 0.0003931700000000, -0.0001756300000000 ] - [ 0.0003050400000000, 0.0003931700000000, -0.0001756300000000 ] - [ 0.0000000000000000, 0.0001381300000000, -0.0000725900000000 ] - [ -0.0003050400000000, -0.0003931700000000, -0.0001756300000000 ] - [ 0.0003050400000000, -0.0003931700000000, -0.0001756300000000 ] - [ 0.0000000000000000, -0.0001381300000000, -0.0000725900000000 ] - [ 0.0000000000000000, -0.0016715000000000, -0.0018532200000000 ] - [ 0.0003931700000000, -0.0003050400000000, -0.0001756300000000 ] - [ -0.0003931700000000, -0.0003050400000000, -0.0001756300000000 ] - [ 0.0000000000000000, 0.0016715000000000, -0.0018532200000000 ] - [ 0.0003931700000000, 0.0003050400000000, -0.0001756300000000 ] - [ -0.0003931700000000, 0.0003050400000000, -0.0001756300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002497400000000 ] - [ 0.0001381300000000, 0.0000000000000000, -0.0000725900000000 ] - [ -0.0001381300000000, 0.0000000000000000, -0.0000725900000000 ] - [ -0.0002038400000000, -0.0002038400000000, 0.0011946200000000 ] - [ 0.0002038400000000, -0.0002038400000000, 0.0011946200000000 ] - [ 0.0000000000000000, -0.0001885800000000, 0.0017583800000000 ] - [ -0.0002038400000000, 0.0002038400000000, 0.0011946200000000 ] - [ 0.0002038400000000, 0.0002038400000000, 0.0011946200000000 ] - [ 0.0000000000000000, 0.0001885800000000, 0.0017583800000000 ] - [ -0.0001885800000000, 0.0000000000000000, 0.0017583800000000 ] - [ 0.0001885800000000, 0.0000000000000000, 0.0017583800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018966900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0060535000000000 ] - [ -0.0002998700000000, 0.0000000000000000, -0.0026964800000000 ] - [ 0.0002998700000000, 0.0000000000000000, -0.0026964800000000 ] - [ 0.0000000000000000, -0.0002998700000000, -0.0026964800000000 ] - [ -0.0001766300000000, -0.0001766300000000, -0.0022586800000000 ] - [ 0.0001766300000000, -0.0001766300000000, -0.0022586800000000 ] - [ 0.0000000000000000, 0.0002998700000000, -0.0026964800000000 ] - [ -0.0001766300000000, 0.0001766300000000, -0.0022586800000000 ] - [ 0.0001766300000000, 0.0001766300000000, -0.0022586800000000 ] - [ 0.0000000000000000, 0.0117958900000000, -0.0065691400000000 ] - [ -0.0004486900000000, 0.0004385600000000, -0.0002120200000000 ] - [ 0.0004486900000000, 0.0004385600000000, -0.0002120200000000 ] - [ 0.0000000000000000, -0.0117958900000000, -0.0065691400000000 ] - [ -0.0004486900000000, -0.0004385600000000, -0.0002120200000000 ] - [ 0.0004486900000000, -0.0004385600000000, -0.0002120200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000345800000000 ] - [ -0.0000814400000000, 0.0000000000000000, -0.0000372300000000 ] - [ 0.0000814400000000, 0.0000000000000000, -0.0000372300000000 ] - [ 0.0117958900000000, 0.0000000000000000, -0.0065691400000000 ] - [ -0.0117958900000000, 0.0000000000000000, -0.0065691400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000345800000000 ] - [ 0.0004385600000000, -0.0004486900000000, -0.0002120200000000 ] - [ -0.0004385600000000, -0.0004486900000000, -0.0002120200000000 ] - [ 0.0000000000000000, -0.0000814400000000, -0.0000372300000000 ] - [ 0.0004385600000000, 0.0004486900000000, -0.0002120200000000 ] - [ -0.0004385600000000, 0.0004486900000000, -0.0002120200000000 ] - [ 0.0000000000000000, 0.0000814400000000, -0.0000372300000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0027043400000000, 0.0001521300000000, 0.0000000000000000 ] - [ -0.0022627400000000, 0.0010391300000000, 0.0000000000000000 ] - [ -0.0023275300000000, -0.0010681600000000, 0.0000000000000000 ] - [ 0.0027043400000000, -0.0001521300000000, 0.0000000000000000 ] - [ -0.0022627400000000, -0.0010391300000000, 0.0000000000000000 ] - [ -0.0023275300000000, 0.0010681600000000, 0.0000000000000000 ] - [ 0.0007404600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004680400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005117000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001336100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004850800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001782600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001805000000000, -0.0000373900000000, 0.0000000000000000 ] - [ -0.0004144600000000, -0.0000253900000000, 0.0000000000000000 ] - [ 0.0002575600000000, 0.0000153000000000, 0.0000000000000000 ] - [ 0.0001805000000000, 0.0000373900000000, 0.0000000000000000 ] - [ -0.0004144600000000, 0.0000253900000000, 0.0000000000000000 ] - [ 0.0002575600000000, -0.0000153000000000, 0.0000000000000000 ] - [ 0.0056453600000000, 0.0000000000000000, 0.0033535400000000 ] - [ -0.0021378500000000, 0.0000000000000000, 0.0001387200000000 ] - [ 0.0054194500000000, 0.0000000000000000, -0.0027950100000000 ] - [ 0.0002413900000000, -0.0008168800000000, -0.0001965400000000 ] - [ -0.0007000900000000, 0.0000120100000000, 0.0001143500000000 ] - [ 0.0002269400000000, 0.0008027100000000, 0.0005031000000000 ] - [ 0.0002413900000000, 0.0008168800000000, -0.0001965400000000 ] - [ -0.0007000900000000, -0.0000120100000000, 0.0001143500000000 ] - [ 0.0002269400000000, -0.0008027100000000, 0.0005031000000000 ] - [ 0.0008445200000000, 0.0000128700000000, -0.0001178600000000 ] - [ -0.0004240000000000, 0.0002701600000000, -0.0005485000000000 ] - [ -0.0004118300000000, -0.0002852800000000, 0.0002406300000000 ] - [ 0.0008445200000000, -0.0000128700000000, -0.0001178600000000 ] - [ -0.0004240000000000, -0.0002701600000000, -0.0005485000000000 ] - [ -0.0004118300000000, 0.0002852800000000, 0.0002406300000000 ] - [ 0.0002379200000000, 0.0000000000000000, -0.0001426600000000 ] - [ -0.0001020800000000, 0.0000000000000000, -0.0002094100000000 ] - [ -0.0001254700000000, 0.0000000000000000, -0.0001241800000000 ] - [ 0.0008445200000000, 0.0000128700000000, 0.0001178600000000 ] - [ -0.0004240000000000, 0.0002701600000000, 0.0005485000000000 ] - [ -0.0004118300000000, -0.0002852800000000, -0.0002406300000000 ] - [ 0.0008445200000000, -0.0000128700000000, 0.0001178600000000 ] - [ -0.0004240000000000, -0.0002701600000000, 0.0005485000000000 ] - [ -0.0004118300000000, 0.0002852800000000, -0.0002406300000000 ] - [ 0.0002379200000000, 0.0000000000000000, 0.0001426600000000 ] - [ -0.0001020800000000, 0.0000000000000000, 0.0002094100000000 ] - [ -0.0001254700000000, 0.0000000000000000, 0.0001241800000000 ] - [ 0.0056453600000000, 0.0000000000000000, -0.0033535400000000 ] - [ -0.0021378500000000, 0.0000000000000000, -0.0001387200000000 ] - [ 0.0054194500000000, 0.0000000000000000, 0.0027950100000000 ] - [ 0.0002413900000000, -0.0008168800000000, 0.0001965400000000 ] - [ -0.0007000900000000, 0.0000120100000000, -0.0001143500000000 ] - [ 0.0002269400000000, 0.0008027100000000, -0.0005031000000000 ] - [ 0.0002413900000000, 0.0008168800000000, 0.0001965400000000 ] - [ -0.0007000900000000, -0.0000120100000000, -0.0001143500000000 ] - [ 0.0002269400000000, -0.0008027100000000, -0.0005031000000000 ] - [ -0.0000388600000000, 0.0000000000000000, 0.0037379100000000 ] - [ 0.0004713600000000, 0.0000000000000000, 0.0020624800000000 ] - [ -0.0000477300000000, 0.0000000000000000, 0.0003850900000000 ] - [ -0.0001711100000000, 0.0000510600000000, 0.0023674200000000 ] - [ 0.0003417800000000, -0.0000017900000000, 0.0020637300000000 ] - [ -0.0001710500000000, -0.0000515400000000, 0.0017579900000000 ] - [ -0.0001711100000000, -0.0000510600000000, 0.0023674200000000 ] - [ 0.0003417800000000, 0.0000017900000000, 0.0020637300000000 ] - [ -0.0001710500000000, 0.0000515400000000, 0.0017579900000000 ] - [ -0.0043087800000000, 0.0000163400000000, -0.0020877200000000 ] - [ 0.0015068500000000, -0.0009271000000000, -0.0016106600000000 ] - [ 0.0015025800000000, 0.0009317900000000, -0.0025070700000000 ] - [ -0.0043087800000000, -0.0000163400000000, -0.0020877200000000 ] - [ 0.0015068500000000, 0.0009271000000000, -0.0016106600000000 ] - [ 0.0015025800000000, -0.0009317900000000, -0.0025070700000000 ] - [ -0.0008621300000000, 0.0000000000000000, -0.0020622600000000 ] - [ 0.0004487600000000, 0.0000000000000000, -0.0019794000000000 ] - [ 0.0004472100000000, 0.0000000000000000, -0.0021432700000000 ] - [ -0.0499085000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0039019200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0038543400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007646900000000, -0.0000255500000000, 0.0000000000000000 ] - [ 0.0006518300000000, 0.0006014700000000, 0.0000000000000000 ] - [ 0.0006483800000000, -0.0005940600000000, 0.0000000000000000 ] - [ -0.0007646900000000, 0.0000255500000000, 0.0000000000000000 ] - [ 0.0006518300000000, -0.0006014700000000, 0.0000000000000000 ] - [ 0.0006483800000000, 0.0005940600000000, 0.0000000000000000 ] - [ 0.0074404800000000, -0.0115036600000000, 0.0000000000000000 ] - [ 0.0013398200000000, 0.0000013300000000, 0.0000000000000000 ] - [ 0.0074652900000000, 0.0114608500000000, 0.0000000000000000 ] - [ 0.0074404800000000, 0.0115036600000000, 0.0000000000000000 ] - [ 0.0013398200000000, -0.0000013300000000, 0.0000000000000000 ] - [ 0.0074652900000000, -0.0114608500000000, 0.0000000000000000 ] - [ -0.0001448500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003397200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001548000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0043087800000000, 0.0000163400000000, 0.0020877200000000 ] - [ 0.0015068500000000, -0.0009271000000000, 0.0016106600000000 ] - [ 0.0015025800000000, 0.0009317900000000, 0.0025070700000000 ] - [ -0.0043087800000000, -0.0000163400000000, 0.0020877200000000 ] - [ 0.0015068500000000, 0.0009271000000000, 0.0016106600000000 ] - [ 0.0015025800000000, -0.0009317900000000, 0.0025070700000000 ] - [ -0.0008621300000000, 0.0000000000000000, 0.0020622600000000 ] - [ 0.0004487600000000, 0.0000000000000000, 0.0019794000000000 ] - [ 0.0004472100000000, 0.0000000000000000, 0.0021432700000000 ] - [ -0.0000388600000000, 0.0000000000000000, -0.0037379100000000 ] - [ 0.0004713600000000, 0.0000000000000000, -0.0020624800000000 ] - [ -0.0000477300000000, 0.0000000000000000, -0.0003850900000000 ] - [ -0.0001711100000000, 0.0000510600000000, -0.0023674200000000 ] - [ 0.0003417800000000, -0.0000017900000000, -0.0020637300000000 ] - [ -0.0001710500000000, -0.0000515400000000, -0.0017579900000000 ] - [ -0.0001711100000000, -0.0000510600000000, -0.0023674200000000 ] - [ 0.0003417800000000, 0.0000017900000000, -0.0020637300000000 ] - [ -0.0001710500000000, 0.0000515400000000, -0.0017579900000000 ] - [ -0.0002361000000000, -0.0002569900000000, 0.0000000000000000 ] - [ 0.0005108500000000, 0.0000015100000000, 0.0000000000000000 ] - [ -0.0002398200000000, 0.0002600100000000, 0.0000000000000000 ] - [ -0.0002361000000000, 0.0002569900000000, 0.0000000000000000 ] - [ 0.0005108500000000, -0.0000015100000000, 0.0000000000000000 ] - [ -0.0002398200000000, -0.0002600100000000, 0.0000000000000000 ] - [ -0.0000909500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001913600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000950500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004696900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002189300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002229500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000078800000000, -0.0000001400000000, 0.0000000000000000 ] - [ -0.0000015100000000, 0.0001588300000000, 0.0000000000000000 ] - [ 0.0000031100000000, -0.0001586500000000, 0.0000000000000000 ] - [ 0.0000078800000000, 0.0000001400000000, 0.0000000000000000 ] - [ -0.0000015100000000, -0.0001588300000000, 0.0000000000000000 ] - [ 0.0000031100000000, 0.0001586500000000, 0.0000000000000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0394445600000000, 0.0000000000000000 ] - [ 0.0027097000000000, 0.0002998900000000, 0.0000000000000000 ] - [ -0.0027097000000000, 0.0002998900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0427932600000000, 0.0000000000000000 ] - [ -0.0026572700000000, 0.0003347800000000, 0.0000000000000000 ] - [ 0.0026572700000000, 0.0003347800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0035354900000000, 0.0000000000000000 ] - [ 0.0000217700000000, -0.0008251000000000, 0.0000000000000000 ] - [ -0.0000217700000000, -0.0008251000000000, 0.0000000000000000 ] - [ -0.0000230800000000, 0.0002742100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000230800000000, 0.0000000000000000 ] - [ 0.0000230800000000, 0.0002742100000000, 0.0000000000000000 ] - [ -0.0001520800000000, -0.0001365900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000056300000000, 0.0000000000000000 ] - [ 0.0001520800000000, -0.0001365900000000, 0.0000000000000000 ] - [ 0.0000772300000000, -0.0001151000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000447800000000, 0.0000000000000000 ] - [ -0.0000772300000000, -0.0001151000000000, 0.0000000000000000 ] - [ -0.0000290200000000, 0.0050267300000000, 0.0001559800000000 ] - [ 0.0000000000000000, 0.0002302500000000, 0.0001503400000000 ] - [ 0.0000290200000000, 0.0050267300000000, 0.0001559800000000 ] - [ -0.0010046200000000, -0.0013608500000000, -0.0008019300000000 ] - [ 0.0000000000000000, -0.0001312200000000, -0.0000566800000000 ] - [ 0.0010046200000000, -0.0013608500000000, -0.0008019300000000 ] - [ 0.0010114200000000, -0.0013427100000000, 0.0011069800000000 ] - [ 0.0000000000000000, -0.0001567900000000, 0.0002929000000000 ] - [ -0.0010114200000000, -0.0013427100000000, 0.0011069800000000 ] - [ 0.0000000000000000, 0.0002104900000000, 0.0007308900000000 ] - [ 0.0000124400000000, 0.0001263600000000, -0.0001748100000000 ] - [ -0.0000124400000000, 0.0001263600000000, -0.0001748100000000 ] - [ 0.0000000000000000, 0.0001910400000000, -0.0009653100000000 ] - [ -0.0000242200000000, 0.0001401900000000, -0.0001373500000000 ] - [ 0.0000242200000000, 0.0001401900000000, -0.0001373500000000 ] - [ 0.0000000000000000, -0.0002958800000000, -0.0001469100000000 ] - [ 0.0000118100000000, -0.0001919200000000, -0.0001722000000000 ] - [ -0.0000118100000000, -0.0001919200000000, -0.0001722000000000 ] - [ 0.0000000000000000, 0.0002104900000000, -0.0007308900000000 ] - [ 0.0000124400000000, 0.0001263600000000, 0.0001748100000000 ] - [ -0.0000124400000000, 0.0001263600000000, 0.0001748100000000 ] - [ 0.0000000000000000, 0.0001910400000000, 0.0009653100000000 ] - [ -0.0000242200000000, 0.0001401900000000, 0.0001373500000000 ] - [ 0.0000242200000000, 0.0001401900000000, 0.0001373500000000 ] - [ 0.0000000000000000, -0.0002958800000000, 0.0001469100000000 ] - [ 0.0000118100000000, -0.0001919200000000, 0.0001722000000000 ] - [ -0.0000118100000000, -0.0001919200000000, 0.0001722000000000 ] - [ -0.0000290200000000, 0.0050267300000000, -0.0001559800000000 ] - [ 0.0000000000000000, 0.0002302500000000, -0.0001503400000000 ] - [ 0.0000290200000000, 0.0050267300000000, -0.0001559800000000 ] - [ -0.0010046200000000, -0.0013608500000000, 0.0008019300000000 ] - [ 0.0000000000000000, -0.0001312200000000, 0.0000566800000000 ] - [ 0.0010046200000000, -0.0013608500000000, 0.0008019300000000 ] - [ 0.0010114200000000, -0.0013427100000000, -0.0011069800000000 ] - [ 0.0000000000000000, -0.0001567900000000, -0.0002929000000000 ] - [ -0.0010114200000000, -0.0013427100000000, -0.0011069800000000 ] - [ 0.0000000900000000, -0.0001274800000000, 0.0020590300000000 ] - [ 0.0000000000000000, -0.0000437000000000, 0.0020620700000000 ] - [ -0.0000000900000000, -0.0001274800000000, 0.0020590300000000 ] - [ 0.0000707100000000, 0.0000514700000000, 0.0024562200000000 ] - [ 0.0000000000000000, 0.0000184300000000, 0.0022002000000000 ] - [ -0.0000707100000000, 0.0000514700000000, 0.0024562200000000 ] - [ -0.0000725900000000, 0.0000528000000000, 0.0016703300000000 ] - [ 0.0000000000000000, 0.0000219300000000, 0.0019274700000000 ] - [ 0.0000725900000000, 0.0000528000000000, 0.0016703300000000 ] - [ 0.0000000000000000, 0.0042301900000000, -0.0138771400000000 ] - [ -0.0001920300000000, -0.0002639800000000, -0.0025020700000000 ] - [ 0.0001920300000000, -0.0002639800000000, -0.0025020700000000 ] - [ 0.0000000000000000, 0.0042220300000000, 0.0098416000000000 ] - [ 0.0001925100000000, -0.0002699600000000, -0.0016221000000000 ] - [ -0.0001925100000000, -0.0002699600000000, -0.0016221000000000 ] - [ 0.0000000000000000, 0.0010467000000000, -0.0020627400000000 ] - [ 0.0000009600000000, 0.0006490600000000, -0.0020619200000000 ] - [ -0.0000009600000000, 0.0006490600000000, -0.0020619200000000 ] - [ 0.0000000000000000, -0.1597752300000000, 0.0000000000000000 ] - [ -0.0000057800000000, -0.0008179500000000, 0.0000000000000000 ] - [ 0.0000057800000000, -0.0008179500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0095584500000000, 0.0000000000000000 ] - [ 0.0006000400000000, 0.0005668900000000, 0.0000000000000000 ] - [ -0.0006000400000000, 0.0005668900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0094609700000000, 0.0000000000000000 ] - [ -0.0005973800000000, 0.0005628600000000, 0.0000000000000000 ] - [ 0.0005973800000000, 0.0005628600000000, 0.0000000000000000 ] - [ -0.0174963900000000, 0.0074635400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001484500000000, 0.0000000000000000 ] - [ 0.0174963900000000, 0.0074635400000000, 0.0000000000000000 ] - [ 0.0176365600000000, 0.0074411800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001507200000000, 0.0000000000000000 ] - [ -0.0176365600000000, 0.0074411800000000, 0.0000000000000000 ] - [ 0.0000037100000000, 0.0013413600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003392500000000, 0.0000000000000000 ] - [ -0.0000037100000000, 0.0013413600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0042301900000000, 0.0138771400000000 ] - [ -0.0001920300000000, -0.0002639800000000, 0.0025020700000000 ] - [ 0.0001920300000000, -0.0002639800000000, 0.0025020700000000 ] - [ 0.0000000000000000, 0.0042220300000000, -0.0098416000000000 ] - [ 0.0001925100000000, -0.0002699600000000, 0.0016221000000000 ] - [ -0.0001925100000000, -0.0002699600000000, 0.0016221000000000 ] - [ 0.0000000000000000, 0.0010467000000000, 0.0020627400000000 ] - [ 0.0000009600000000, 0.0006490600000000, 0.0020619200000000 ] - [ -0.0000009600000000, 0.0006490600000000, 0.0020619200000000 ] - [ 0.0000000900000000, -0.0001274800000000, -0.0020590300000000 ] - [ 0.0000000000000000, -0.0000437000000000, -0.0020620700000000 ] - [ -0.0000000900000000, -0.0001274800000000, -0.0020590300000000 ] - [ 0.0000707100000000, 0.0000514700000000, -0.0024562200000000 ] - [ 0.0000000000000000, 0.0000184300000000, -0.0022002000000000 ] - [ -0.0000707100000000, 0.0000514700000000, -0.0024562200000000 ] - [ -0.0000725900000000, 0.0000528000000000, -0.0016703300000000 ] - [ 0.0000000000000000, 0.0000219300000000, -0.0019274700000000 ] - [ 0.0000725900000000, 0.0000528000000000, -0.0016703300000000 ] - [ -0.0002582600000000, -0.0000118800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000410600000000, 0.0000000000000000 ] - [ 0.0002582600000000, -0.0000118800000000, 0.0000000000000000 ] - [ 0.0002606400000000, -0.0000140300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000378800000000, 0.0000000000000000 ] - [ -0.0002606400000000, -0.0000140300000000, 0.0000000000000000 ] - [ 0.0000015400000000, 0.0001050800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000569700000000, 0.0000000000000000 ] - [ -0.0000015400000000, 0.0001050800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004705800000000, 0.0000000000000000 ] - [ -0.0000019200000000, 0.0000088700000000, 0.0000000000000000 ] - [ 0.0000019200000000, 0.0000088700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002211900000000, 0.0000000000000000 ] - [ 0.0000927100000000, 0.0000003700000000, 0.0000000000000000 ] - [ -0.0000927100000000, 0.0000003700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002217200000000, 0.0000000000000000 ] - [ -0.0000976900000000, 0.0000002500000000, 0.0000000000000000 ] - [ 0.0000976900000000, 0.0000002500000000, 0.0000000000000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0001579800000000, 0.0049790200000000 ] - [ 0.0000369200000000, -0.0000075800000000, 0.0017982500000000 ] - [ -0.0000369200000000, -0.0000075800000000, 0.0017982500000000 ] - [ 0.0000000000000000, -0.0001579800000000, 0.0049790200000000 ] - [ 0.0000369200000000, 0.0000075800000000, 0.0017982500000000 ] - [ -0.0000369200000000, 0.0000075800000000, 0.0017982500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005784700000000 ] - [ 0.0000220600000000, 0.0000000000000000, 0.0005280300000000 ] - [ -0.0000220600000000, 0.0000000000000000, 0.0005280300000000 ] - [ -0.0000233200000000, 0.0000000000000000, -0.0010164500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003647800000000 ] - [ 0.0000233200000000, 0.0000000000000000, -0.0010164500000000 ] - [ -0.0000376600000000, -0.0000115200000000, -0.0003876300000000 ] - [ 0.0000000000000000, -0.0000258400000000, -0.0003557500000000 ] - [ 0.0000376600000000, -0.0000115200000000, -0.0003876300000000 ] - [ -0.0000376600000000, 0.0000115200000000, -0.0003876300000000 ] - [ 0.0000000000000000, 0.0000258400000000, -0.0003557500000000 ] - [ 0.0000376600000000, 0.0000115200000000, -0.0003876300000000 ] - [ 0.0029522100000000, 0.0000000000000000, 0.0064692000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007960400000000 ] - [ -0.0029522100000000, 0.0000000000000000, 0.0064692000000000 ] - [ -0.0001863200000000, -0.0006144800000000, 0.0005885300000000 ] - [ 0.0000000000000000, -0.0002486100000000, 0.0003818900000000 ] - [ 0.0001863200000000, -0.0006144800000000, 0.0005885300000000 ] - [ -0.0001863200000000, 0.0006144800000000, 0.0005885300000000 ] - [ 0.0000000000000000, 0.0002486100000000, 0.0003818900000000 ] - [ 0.0001863200000000, 0.0006144800000000, 0.0005885300000000 ] - [ 0.0000000000000000, 0.0003217800000000, -0.0013073800000000 ] - [ -0.0002146300000000, 0.0001743200000000, -0.0007436900000000 ] - [ 0.0002146300000000, 0.0001743200000000, -0.0007436900000000 ] - [ 0.0000000000000000, -0.0003217800000000, -0.0013073800000000 ] - [ -0.0002146300000000, -0.0001743200000000, -0.0007436900000000 ] - [ 0.0002146300000000, -0.0001743200000000, -0.0007436900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003838300000000 ] - [ -0.0000069000000000, 0.0000000000000000, -0.0003766900000000 ] - [ 0.0000069000000000, 0.0000000000000000, -0.0003766900000000 ] - [ 0.0000000000000000, -0.0003012800000000, -0.0010772600000000 ] - [ 0.0002018000000000, -0.0001878400000000, -0.0004290000000000 ] - [ -0.0002018000000000, -0.0001878400000000, -0.0004290000000000 ] - [ 0.0000000000000000, 0.0003012800000000, -0.0010772600000000 ] - [ 0.0002018000000000, 0.0001878400000000, -0.0004290000000000 ] - [ -0.0002018000000000, 0.0001878400000000, -0.0004290000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001008800000000 ] - [ 0.0000315200000000, 0.0000000000000000, -0.0000379100000000 ] - [ -0.0000315200000000, 0.0000000000000000, -0.0000379100000000 ] - [ -0.0027545100000000, 0.0000000000000000, 0.0059528900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005157900000000 ] - [ 0.0027545100000000, 0.0000000000000000, 0.0059528900000000 ] - [ 0.0001979400000000, 0.0006018600000000, 0.0002779700000000 ] - [ 0.0000000000000000, 0.0002728500000000, 0.0001521100000000 ] - [ -0.0001979400000000, 0.0006018600000000, 0.0002779700000000 ] - [ 0.0001979400000000, -0.0006018600000000, 0.0002779700000000 ] - [ 0.0000000000000000, -0.0002728500000000, 0.0001521100000000 ] - [ -0.0001979400000000, -0.0006018600000000, 0.0002779700000000 ] - [ 0.0001987400000000, 0.0000000000000000, 0.0039095200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023111000000000 ] - [ -0.0001987400000000, 0.0000000000000000, 0.0039095200000000 ] - [ 0.0000813200000000, 0.0001775600000000, 0.0022382300000000 ] - [ 0.0000000000000000, 0.0001231700000000, 0.0021369000000000 ] - [ -0.0000813200000000, 0.0001775600000000, 0.0022382300000000 ] - [ 0.0000813200000000, -0.0001775600000000, 0.0022382300000000 ] - [ 0.0000000000000000, -0.0001231700000000, 0.0021369000000000 ] - [ -0.0000813200000000, -0.0001775600000000, 0.0022382300000000 ] - [ 0.0000000000000000, -0.0088266400000000, 0.0045414300000000 ] - [ 0.0010510000000000, -0.0010502700000000, -0.0018500500000000 ] - [ -0.0010510000000000, -0.0010502700000000, -0.0018500500000000 ] - [ 0.0000000000000000, 0.0088266400000000, 0.0045414300000000 ] - [ 0.0010510000000000, 0.0010502700000000, -0.0018500500000000 ] - [ -0.0010510000000000, 0.0010502700000000, -0.0018500500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020276500000000 ] - [ 0.0001336300000000, 0.0000000000000000, -0.0020243000000000 ] - [ -0.0001336300000000, 0.0000000000000000, -0.0020243000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0437997100000000 ] - [ -0.0000041500000000, 0.0000000000000000, -0.0029218700000000 ] - [ 0.0000041500000000, 0.0000000000000000, -0.0029218700000000 ] - [ 0.0000000000000000, -0.0000220300000000, -0.0005141800000000 ] - [ -0.0000009000000000, 0.0000014900000000, -0.0005076200000000 ] - [ 0.0000009000000000, 0.0000014900000000, -0.0005076200000000 ] - [ 0.0000000000000000, 0.0000220300000000, -0.0005141800000000 ] - [ -0.0000009000000000, -0.0000014900000000, -0.0005076200000000 ] - [ 0.0000009000000000, -0.0000014900000000, -0.0005076200000000 ] - [ -0.0000285700000000, 0.0000284900000000, -0.0058699300000000 ] - [ 0.0000000000000000, 0.0000009900000000, -0.0005951200000000 ] - [ 0.0000285700000000, 0.0000284900000000, -0.0058699300000000 ] - [ -0.0000285700000000, -0.0000284900000000, -0.0058699300000000 ] - [ 0.0000000000000000, -0.0000009900000000, -0.0005951200000000 ] - [ 0.0000285700000000, -0.0000284900000000, -0.0058699300000000 ] - [ 0.0000044300000000, 0.0000000000000000, -0.0005951600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003817500000000 ] - [ -0.0000044300000000, 0.0000000000000000, -0.0005951600000000 ] - [ 0.0000000000000000, 0.0087520200000000, 0.0086381700000000 ] - [ -0.0010440900000000, 0.0010544600000000, 0.0022691200000000 ] - [ 0.0010440900000000, 0.0010544600000000, 0.0022691200000000 ] - [ 0.0000000000000000, -0.0087520200000000, 0.0086381700000000 ] - [ -0.0010440900000000, -0.0010544600000000, 0.0022691200000000 ] - [ 0.0010440900000000, -0.0010544600000000, 0.0022691200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020954500000000 ] - [ -0.0001333700000000, 0.0000000000000000, 0.0020980600000000 ] - [ 0.0001333700000000, 0.0000000000000000, 0.0020980600000000 ] - [ -0.0001972000000000, 0.0000000000000000, -0.0002099100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018123800000000 ] - [ 0.0001972000000000, 0.0000000000000000, -0.0002099100000000 ] - [ -0.0000830900000000, -0.0001774100000000, -0.0018865300000000 ] - [ 0.0000000000000000, -0.0001256700000000, -0.0019903300000000 ] - [ 0.0000830900000000, -0.0001774100000000, -0.0018865300000000 ] - [ -0.0000830900000000, 0.0001774100000000, -0.0018865300000000 ] - [ 0.0000000000000000, 0.0001256700000000, -0.0019903300000000 ] - [ 0.0000830900000000, 0.0001774100000000, -0.0018865300000000 ] - [ 0.0000015000000000, 0.0000008600000000, 0.0005552500000000 ] - [ 0.0000000000000000, 0.0000006500000000, 0.0003686900000000 ] - [ -0.0000015000000000, 0.0000008600000000, 0.0005552500000000 ] - [ 0.0000015000000000, -0.0000008600000000, 0.0005552500000000 ] - [ 0.0000000000000000, -0.0000006500000000, 0.0003686900000000 ] - [ -0.0000015000000000, -0.0000008600000000, 0.0005552500000000 ] - [ 0.0000014800000000, 0.0000000000000000, 0.0001745600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001672200000000 ] - [ -0.0000014800000000, 0.0000000000000000, 0.0001745600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007227600000000 ] - [ -0.0000023800000000, 0.0000000000000000, 0.0004164700000000 ] - [ 0.0000023800000000, 0.0000000000000000, 0.0004164700000000 ] - [ 0.0000000000000000, 0.0000005600000000, 0.0004163400000000 ] - [ -0.0000019900000000, 0.0000006000000000, 0.0002976600000000 ] - [ 0.0000019900000000, 0.0000006000000000, 0.0002976600000000 ] - [ 0.0000000000000000, -0.0000005600000000, 0.0004163400000000 ] - [ -0.0000019900000000, -0.0000006000000000, 0.0002976600000000 ] - [ 0.0000019900000000, -0.0000006000000000, 0.0002976600000000 ]