# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce2169f6-792c-4ea6-9062-e32c04d36ebe/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 RbLiS / P4/nmm (129) / materials id 8751](https://mdr.nims.go.jp/datasets/164e6f53-93a4-4eae-9e72-a27299d3b3cf) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.380098430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.380098430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.221693240000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: S # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.175302820000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.824697180000000 ] mass: 32.065000 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.660045930000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.339954070000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.228305371667184, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.228305371667184, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.138471680638708 ] # c*unit_cell: lattice: - [ 4.380098430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.380098430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.221693240000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.175302820000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.824697180000000 ] mass: 32.065000 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.660045930000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.339954070000000 ] mass: 85.467800 reduced_to: 6supercell: lattice: - [ 13.140295290000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.140295290000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.443386479999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: S # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.087651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.087651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.087651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.087651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.087651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.087651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.087651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.087651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.087651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.587651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.587651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.587651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.587651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.587651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.587651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.587651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.587651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.587651410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.412348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.412348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.412348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.412348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.412348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.412348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.412348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.412348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.412348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.912348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.912348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.912348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.912348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.912348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.912348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.912348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.912348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.912348590000000 ] mass: 32.065000 reduced_to: 55 - symbol: Rb # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.330022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.330022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.330022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.330022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.330022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.330022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.330022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.330022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.330022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.830022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.830022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.830022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.830022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.830022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.830022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.830022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.830022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.830022965000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.169977035000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.169977035000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.169977035000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.169977035000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.169977035000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.169977035000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.169977035000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.169977035000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.169977035000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.669977035000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.669977035000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.669977035000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.669977035000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.669977035000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.669977035000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.669977035000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.669977035000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.669977035000000 ] mass: 85.467800 reduced_to: 91born_effective_charge:- # 1 (Li) - [ 1.045387880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.045387880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.670003020000000 ]- # 2 (Li) - [ 1.045387880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.045387880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.670003020000000 ]- # 3 (S) - [ -2.161518450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.161518450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.856536510000000 ]- # 4 (S) - [ -2.161518450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.161518450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.856536510000000 ]- # 5 (Rb) - [ 1.116130570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.116130570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.186533490000000 ]- # 6 (Rb) - [ 1.116130570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.116130570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.186533490000000 ]dielectric_constant: - [ 3.980473550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.980473550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.817286330000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0254048500000000, 0.0000000000000000, 0.0001977900000000 ] - [ 0.0012669700000000, 0.0000000000000000, 0.0005541900000000 ] - [ 0.0013279500000000, 0.0000000000000000, -0.0005457000000000 ] - [ -0.0000735300000000, -0.0000324300000000, -0.0000052800000000 ] - [ 0.0000725900000000, 0.0001305500000000, -0.0000180100000000 ] - [ 0.0001285800000000, -0.0001857300000000, 0.0000175300000000 ] - [ -0.0000735300000000, 0.0000324300000000, -0.0000052800000000 ] - [ 0.0000725900000000, -0.0001305500000000, -0.0000180100000000 ] - [ 0.0001285800000000, 0.0001857300000000, 0.0000175300000000 ] - [ -0.0002757300000000, 0.0000000000000000, 0.0000000200000000 ] - [ 0.0001032100000000, 0.0000000000000000, -0.0000476400000000 ] - [ 0.0001658200000000, 0.0000000000000000, 0.0000619800000000 ] - [ -0.0000703200000000, -0.0000314700000000, -0.0000071800000000 ] - [ 0.0000066200000000, 0.0000401900000000, -0.0000306200000000 ] - [ 0.0000625900000000, -0.0000957500000000, 0.0000307000000000 ] - [ -0.0000703200000000, 0.0000314700000000, -0.0000071800000000 ] - [ 0.0000066200000000, -0.0000401900000000, -0.0000306200000000 ] - [ 0.0000625900000000, 0.0000957500000000, 0.0000307000000000 ] - [ 0.0010042300000000, 0.0026013400000000, -0.0005966700000000 ] - [ 0.0010726000000000, -0.0026862700000000, 0.0005952000000000 ] - [ 0.0002633700000000, -0.0000311200000000, 0.0000063800000000 ] - [ 0.0010042300000000, -0.0026013400000000, -0.0005966700000000 ] - [ 0.0010726000000000, 0.0026862700000000, 0.0005952000000000 ] - [ 0.0002633700000000, 0.0000311200000000, 0.0000063800000000 ] - [ -0.0000065200000000, 0.0000000000000000, -0.0001526700000000 ] - [ 0.0000554400000000, 0.0000000000000000, 0.0001390800000000 ] - [ -0.0000557500000000, 0.0000000000000000, 0.0000000600000000 ] - [ -0.0000773600000000, 0.0000731300000000, 0.0000140000000000 ] - [ -0.0000216700000000, -0.0001295500000000, -0.0000140700000000 ] - [ 0.0000995800000000, -0.0000314800000000, 0.0000071200000000 ] - [ -0.0000773600000000, -0.0000731300000000, 0.0000140000000000 ] - [ -0.0000216700000000, 0.0001295500000000, -0.0000140700000000 ] - [ 0.0000995800000000, 0.0000314800000000, 0.0000071200000000 ] - [ -0.0000147400000000, 0.0000000000000000, -0.0000174200000000 ] - [ 0.0000482100000000, 0.0000000000000000, 0.0000031900000000 ] - [ -0.0000356900000000, 0.0000000000000000, 0.0000000900000000 ] - [ 0.0037088500000000, 0.0000167200000000, 0.0024513100000000 ] - [ -0.0006371800000000, 0.0005560000000000, 0.0020340000000000 ] - [ -0.0006329900000000, -0.0005539900000000, 0.0029028100000000 ] - [ 0.0037088500000000, -0.0000167200000000, 0.0024513100000000 ] - [ -0.0006371800000000, -0.0005560000000000, 0.0020340000000000 ] - [ -0.0006329900000000, 0.0005539900000000, 0.0029028100000000 ] - [ 0.0001077800000000, 0.0000000000000000, 0.0024625200000000 ] - [ -0.0000517100000000, 0.0000000000000000, 0.0023762700000000 ] - [ -0.0000496000000000, 0.0000000000000000, 0.0025566700000000 ] - [ 0.0003854500000000, -0.0000009300000000, 0.0024663000000000 ] - [ -0.0001920600000000, 0.0001503600000000, 0.0027089700000000 ] - [ -0.0001902600000000, -0.0001510500000000, 0.0022281700000000 ] - [ 0.0003854500000000, 0.0000009300000000, 0.0024663000000000 ] - [ -0.0001920600000000, -0.0001503600000000, 0.0027089700000000 ] - [ -0.0001902600000000, 0.0001510500000000, 0.0022281700000000 ] - [ 0.0000845300000000, 0.0000000000000000, 0.0024633600000000 ] - [ -0.0000447700000000, 0.0000000000000000, 0.0025013600000000 ] - [ -0.0000420100000000, 0.0000000000000000, 0.0024313900000000 ] - [ 0.0001149000000000, 0.0000000000000000, -0.0023149200000000 ] - [ 0.0001190400000000, 0.0000000000000000, -0.0026196900000000 ] - [ -0.0002191900000000, 0.0000000000000000, -0.0024630900000000 ] - [ 0.0000605900000000, 0.0000462100000000, -0.0025023000000000 ] - [ 0.0000622000000000, -0.0000474200000000, -0.0024339000000000 ] - [ -0.0001253700000000, -0.0000014900000000, -0.0024663600000000 ] - [ 0.0000605900000000, -0.0000462100000000, -0.0025023000000000 ] - [ 0.0000622000000000, 0.0000474200000000, -0.0024339000000000 ] - [ -0.0001253700000000, 0.0000014900000000, -0.0024663600000000 ] - [ 0.0054333500000000, 0.0000000000000000, -0.0015190000000000 ] - [ 0.0058084800000000, 0.0000000000000000, -0.0036238300000000 ] - [ -0.0014686200000000, 0.0000000000000000, -0.0024622900000000 ] - [ 0.0002191500000000, 0.0004733800000000, -0.0023956000000000 ] - [ 0.0002222600000000, -0.0004758100000000, -0.0025428100000000 ] - [ -0.0004447600000000, -0.0000013300000000, -0.0024657900000000 ] - [ 0.0002191500000000, -0.0004733800000000, -0.0023956000000000 ] - [ 0.0002222600000000, 0.0004758100000000, -0.0025428100000000 ] - [ -0.0004447600000000, 0.0000013300000000, -0.0024657900000000 ] - [ -0.0001206700000000, -0.0000001900000000, -0.0022291700000000 ] - [ 0.0000690400000000, -0.0000723300000000, -0.0021748600000000 ] - [ 0.0000684800000000, 0.0000721400000000, -0.0022818000000000 ] - [ -0.0001206700000000, 0.0000001900000000, -0.0022291700000000 ] - [ 0.0000690400000000, 0.0000723300000000, -0.0021748600000000 ] - [ 0.0000684800000000, -0.0000721400000000, -0.0022818000000000 ] - [ -0.0000075800000000, 0.0000000000000000, -0.0022292700000000 ] - [ -0.0000014500000000, 0.0000000000000000, -0.0022425400000000 ] - [ -0.0000016700000000, 0.0000000000000000, -0.0022149700000000 ] - [ -0.0017972400000000, 0.0000065100000000, -0.0022203300000000 ] - [ 0.0005542300000000, -0.0004910900000000, -0.0023364500000000 ] - [ 0.0005511700000000, 0.0004914300000000, -0.0021218100000000 ] - [ -0.0017972400000000, -0.0000065100000000, -0.0022203300000000 ] - [ 0.0005542300000000, 0.0004910900000000, -0.0023364500000000 ] - [ 0.0005511700000000, -0.0004914300000000, -0.0021218100000000 ] - [ -0.0001602600000000, 0.0000000000000000, -0.0022285500000000 ] - [ 0.0000800900000000, 0.0000000000000000, -0.0022433100000000 ] - [ 0.0000795400000000, 0.0000000000000000, -0.0022140000000000 ] - [ 0.0019930500000000, 0.0000000000000000, -0.0014331500000000 ] - [ 0.0019959500000000, 0.0000000000000000, 0.0059246500000000 ] - [ 0.0003141500000000, 0.0000000000000000, 0.0022287900000000 ] - [ 0.0000206700000000, -0.0001596400000000, 0.0021023900000000 ] - [ 0.0000177400000000, 0.0001601500000000, 0.0023546200000000 ] - [ 0.0001144100000000, 0.0000005200000000, 0.0022287900000000 ] - [ 0.0000206700000000, 0.0001596400000000, 0.0021023900000000 ] - [ 0.0000177400000000, -0.0001601500000000, 0.0023546200000000 ] - [ 0.0001144100000000, -0.0000005200000000, 0.0022287900000000 ] - [ -0.0001902100000000, 0.0000000000000000, 0.0027392200000000 ] - [ -0.0001898400000000, 0.0000000000000000, 0.0017186600000000 ] - [ 0.0003603400000000, 0.0000000000000000, 0.0022294200000000 ] - [ -0.0000741900000000, -0.0000927900000000, 0.0023045200000000 ] - [ -0.0000746700000000, 0.0000934900000000, 0.0021529400000000 ] - [ 0.0001485900000000, 0.0000002900000000, 0.0022289200000000 ] - [ -0.0000741900000000, 0.0000927900000000, 0.0023045200000000 ] - [ -0.0000746700000000, -0.0000934900000000, 0.0021529400000000 ] - [ 0.0001485900000000, -0.0000002900000000, 0.0022289200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0273543900000000 ] - [ -0.0005738600000000, 0.0000000000000000, -0.0008262000000000 ] - [ 0.0005738600000000, 0.0000000000000000, -0.0008262000000000 ] - [ 0.0000000000000000, 0.0005118100000000, -0.0008364500000000 ] - [ -0.0000028100000000, -0.0000524500000000, -0.0000676600000000 ] - [ 0.0000028100000000, -0.0000524500000000, -0.0000676600000000 ] - [ 0.0000000000000000, -0.0005118100000000, -0.0008364500000000 ] - [ -0.0000028100000000, 0.0000524500000000, -0.0000676600000000 ] - [ 0.0000028100000000, 0.0000524500000000, -0.0000676600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001701400000000 ] - [ 0.0000306100000000, 0.0000000000000000, 0.0000951600000000 ] - [ -0.0000306100000000, 0.0000000000000000, 0.0000951600000000 ] - [ 0.0000000000000000, -0.0000933200000000, 0.0000805200000000 ] - [ 0.0000098700000000, -0.0000656800000000, 0.0000508600000000 ] - [ -0.0000098700000000, -0.0000656800000000, 0.0000508600000000 ] - [ 0.0000000000000000, 0.0000933200000000, 0.0000805200000000 ] - [ 0.0000098700000000, 0.0000656800000000, 0.0000508600000000 ] - [ -0.0000098700000000, 0.0000656800000000, 0.0000508600000000 ] - [ -0.0006124600000000, 0.0005654900000000, -0.0013308500000000 ] - [ 0.0006124600000000, 0.0005654900000000, -0.0013308500000000 ] - [ 0.0000000000000000, 0.0001076600000000, -0.0001610100000000 ] - [ -0.0006124600000000, -0.0005654900000000, -0.0013308500000000 ] - [ 0.0006124600000000, -0.0005654900000000, -0.0013308500000000 ] - [ 0.0000000000000000, -0.0001076600000000, -0.0001610100000000 ] - [ -0.0001699200000000, 0.0000000000000000, -0.0001741400000000 ] - [ 0.0001699200000000, 0.0000000000000000, -0.0001741400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000784600000000 ] - [ -0.0000069200000000, -0.0000493200000000, 0.0001233600000000 ] - [ 0.0000069200000000, -0.0000493200000000, 0.0001233600000000 ] - [ 0.0000000000000000, -0.0000283300000000, 0.0000584900000000 ] - [ -0.0000069200000000, 0.0000493200000000, 0.0001233600000000 ] - [ 0.0000069200000000, 0.0000493200000000, 0.0001233600000000 ] - [ 0.0000000000000000, 0.0000283300000000, 0.0000584900000000 ] - [ -0.0000347600000000, 0.0000000000000000, 0.0000440800000000 ] - [ 0.0000347600000000, 0.0000000000000000, 0.0000440800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000170000000000 ] - [ 0.0000000000000000, -0.0014422700000000, 0.0072593200000000 ] - [ -0.0002915800000000, -0.0001993800000000, 0.0031373200000000 ] - [ 0.0002915800000000, -0.0001993800000000, 0.0031373200000000 ] - [ 0.0000000000000000, 0.0014422700000000, 0.0072593200000000 ] - [ -0.0002915800000000, 0.0001993800000000, 0.0031373200000000 ] - [ 0.0002915800000000, 0.0001993800000000, 0.0031373200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027171000000000 ] - [ -0.0001808400000000, 0.0000000000000000, 0.0026535700000000 ] - [ 0.0001808400000000, 0.0000000000000000, 0.0026535700000000 ] - [ 0.0000000000000000, -0.0000947600000000, 0.0019358700000000 ] - [ 0.0000035300000000, -0.0000697900000000, 0.0022299700000000 ] - [ -0.0000035300000000, -0.0000697900000000, 0.0022299700000000 ] - [ 0.0000000000000000, 0.0000947600000000, 0.0019358700000000 ] - [ 0.0000035300000000, 0.0000697900000000, 0.0022299700000000 ] - [ -0.0000035300000000, 0.0000697900000000, 0.0022299700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023620300000000 ] - [ -0.0000299600000000, 0.0000000000000000, 0.0023916800000000 ] - [ 0.0000299600000000, 0.0000000000000000, 0.0023916800000000 ] - [ 0.0000916000000000, 0.0000000000000000, -0.0029978200000000 ] - [ -0.0000916000000000, 0.0000000000000000, -0.0029978200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025635800000000 ] - [ 0.0000686100000000, -0.0000050000000000, -0.0027047400000000 ] - [ -0.0000686100000000, -0.0000050000000000, -0.0027047400000000 ] - [ 0.0000000000000000, 0.0000267000000000, -0.0025397200000000 ] - [ 0.0000686100000000, 0.0000050000000000, -0.0027047400000000 ] - [ -0.0000686100000000, 0.0000050000000000, -0.0027047400000000 ] - [ 0.0000000000000000, -0.0000267000000000, -0.0025397200000000 ] - [ 0.0013202200000000, 0.0000000000000000, 0.0022654500000000 ] - [ -0.0013202200000000, 0.0000000000000000, 0.0022654500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022054700000000 ] - [ 0.0002008300000000, 0.0002889900000000, -0.0017992600000000 ] - [ -0.0002008300000000, 0.0002889900000000, -0.0017992600000000 ] - [ 0.0000000000000000, 0.0001783100000000, -0.0022765800000000 ] - [ 0.0002008300000000, -0.0002889900000000, -0.0017992600000000 ] - [ -0.0002008300000000, -0.0002889900000000, -0.0017992600000000 ] - [ 0.0000000000000000, -0.0001783100000000, -0.0022765800000000 ] - [ 0.0000000000000000, -0.0001339200000000, -0.0017009500000000 ] - [ 0.0001372500000000, -0.0000500400000000, -0.0021316100000000 ] - [ -0.0001372500000000, -0.0000500400000000, -0.0021316100000000 ] - [ 0.0000000000000000, 0.0001339200000000, -0.0017009500000000 ] - [ 0.0001372500000000, 0.0000500400000000, -0.0021316100000000 ] - [ -0.0001372500000000, 0.0000500400000000, -0.0021316100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020739500000000 ] - [ 0.0000763500000000, 0.0000000000000000, -0.0021783600000000 ] - [ -0.0000763500000000, 0.0000000000000000, -0.0021783600000000 ] - [ 0.0000000000000000, 0.0038855100000000, 0.0003582200000000 ] - [ -0.0002218100000000, 0.0003873300000000, -0.0021220500000000 ] - [ 0.0002218100000000, 0.0003873300000000, -0.0021220500000000 ] - [ 0.0000000000000000, -0.0038855100000000, 0.0003582200000000 ] - [ -0.0002218100000000, -0.0003873300000000, -0.0021220500000000 ] - [ 0.0002218100000000, -0.0003873300000000, -0.0021220500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023281900000000 ] - [ 0.0000095100000000, 0.0000000000000000, -0.0022227900000000 ] - [ -0.0000095100000000, 0.0000000000000000, -0.0022227900000000 ] - [ -0.0039282300000000, 0.0000000000000000, 0.0048324800000000 ] - [ 0.0039282300000000, 0.0000000000000000, 0.0048324800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021276500000000 ] - [ -0.0003856200000000, 0.0002230800000000, 0.0023346100000000 ] - [ 0.0003856200000000, 0.0002230800000000, 0.0023346100000000 ] - [ 0.0000000000000000, -0.0000084300000000, 0.0022330400000000 ] - [ -0.0003856200000000, -0.0002230800000000, 0.0023346100000000 ] - [ 0.0003856200000000, -0.0002230800000000, 0.0023346100000000 ] - [ 0.0000000000000000, 0.0000084300000000, 0.0022330400000000 ] - [ 0.0001318600000000, 0.0000000000000000, 0.0027549000000000 ] - [ -0.0001318600000000, 0.0000000000000000, 0.0027549000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023833300000000 ] - [ 0.0000495800000000, -0.0001364100000000, 0.0023234400000000 ] - [ -0.0000495800000000, -0.0001364100000000, 0.0023234400000000 ] - [ 0.0000000000000000, -0.0000760500000000, 0.0022778000000000 ] - [ 0.0000495800000000, 0.0001364100000000, 0.0023234400000000 ] - [ -0.0000495800000000, 0.0001364100000000, 0.0023234400000000 ] - [ 0.0000000000000000, 0.0000760500000000, 0.0022778000000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0036473600000000, -0.0000701600000000, 0.0000060800000000 ] - [ -0.0006342300000000, -0.0005233200000000, 0.0003062300000000 ] - [ -0.0005724900000000, 0.0004088100000000, -0.0002884300000000 ] - [ 0.0000635000000000, 0.0000000000000000, -0.0000152300000000 ] - [ -0.0000514800000000, 0.0000000000000000, 0.0001799700000000 ] - [ -0.0000038200000000, 0.0000000000000000, -0.0001934600000000 ] - [ 0.0036473600000000, 0.0000701600000000, 0.0000060800000000 ] - [ -0.0006342300000000, 0.0005233200000000, 0.0003062300000000 ] - [ -0.0005724900000000, -0.0004088100000000, -0.0002884300000000 ] - [ 0.0003235900000000, -0.0000625100000000, 0.0000000300000000 ] - [ -0.0001906400000000, -0.0000941100000000, 0.0000098000000000 ] - [ -0.0001281600000000, -0.0000173300000000, 0.0000041100000000 ] - [ 0.0000397300000000, 0.0000000000000000, -0.0000143300000000 ] - [ -0.0000442000000000, 0.0000000000000000, 0.0000281300000000 ] - [ 0.0000038100000000, 0.0000000000000000, -0.0000425600000000 ] - [ 0.0003235900000000, 0.0000625100000000, 0.0000000300000000 ] - [ -0.0001906400000000, 0.0000941100000000, 0.0000098000000000 ] - [ -0.0001281600000000, 0.0000173300000000, 0.0000041100000000 ] - [ 0.0054287700000000, 0.0000000000000000, 0.0012637800000000 ] - [ 0.0058563200000000, 0.0000000000000000, -0.0014883400000000 ] - [ -0.0015133700000000, 0.0000000000000000, 0.0000165000000000 ] - [ 0.0002201300000000, 0.0006026400000000, 0.0001864100000000 ] - [ 0.0002846700000000, -0.0004906700000000, -0.0001994900000000 ] - [ -0.0005064600000000, 0.0000628900000000, 0.0000001500000000 ] - [ 0.0002201300000000, -0.0006026400000000, 0.0001864100000000 ] - [ 0.0002846700000000, 0.0004906700000000, -0.0001994900000000 ] - [ -0.0005064600000000, -0.0000628900000000, 0.0000001500000000 ] - [ 0.0001155200000000, 0.0000000000000000, 0.0000931100000000 ] - [ 0.0001650900000000, 0.0000000000000000, -0.0000790000000000 ] - [ -0.0002640300000000, 0.0000000000000000, 0.0000138400000000 ] - [ 0.0000613700000000, 0.0001981300000000, 0.0000549600000000 ] - [ 0.0001245800000000, -0.0000866700000000, -0.0000692500000000 ] - [ -0.0001868200000000, 0.0000628700000000, -0.0000002000000000 ] - [ 0.0000613700000000, -0.0001981300000000, 0.0000549600000000 ] - [ 0.0001245800000000, 0.0000866700000000, -0.0000692500000000 ] - [ -0.0001868200000000, -0.0000628700000000, -0.0000002000000000 ] - [ -0.0428528000000000, 0.0000000000000000, 0.0026072600000000 ] - [ 0.0044583700000000, 0.0000000000000000, 0.0021483800000000 ] - [ 0.0044388500000000, 0.0000000000000000, 0.0027867300000000 ] - [ -0.0014449200000000, -0.0000014000000000, 0.0024611600000000 ] - [ 0.0008303800000000, 0.0007072000000000, 0.0022435600000000 ] - [ 0.0008342900000000, -0.0007033900000000, 0.0026848300000000 ] - [ -0.0014449200000000, 0.0000014000000000, 0.0024611600000000 ] - [ 0.0008303800000000, -0.0007072000000000, 0.0022435600000000 ] - [ 0.0008342900000000, 0.0007033900000000, 0.0026848300000000 ] - [ -0.0005482000000000, 0.0000000000000000, 0.0024689500000000 ] - [ 0.0002799700000000, 0.0000000000000000, 0.0024079800000000 ] - [ 0.0002797600000000, 0.0000000000000000, 0.0025325200000000 ] - [ -0.0003777500000000, 0.0000030100000000, 0.0024625200000000 ] - [ 0.0001860200000000, 0.0000974000000000, 0.0024049100000000 ] - [ 0.0001898400000000, -0.0000953900000000, 0.0025263500000000 ] - [ -0.0003777500000000, -0.0000030100000000, 0.0024625200000000 ] - [ 0.0001860200000000, -0.0000974000000000, 0.0024049100000000 ] - [ 0.0001898400000000, 0.0000953900000000, 0.0025263500000000 ] - [ -0.0002381100000000, -0.0001289800000000, -0.0032171300000000 ] - [ -0.0002378200000000, 0.0001255900000000, -0.0017124000000000 ] - [ 0.0004731500000000, -0.0000029000000000, -0.0024612800000000 ] - [ -0.0001436700000000, 0.0000000000000000, -0.0025366300000000 ] - [ -0.0001455100000000, 0.0000000000000000, -0.0024028200000000 ] - [ 0.0002989100000000, 0.0000000000000000, -0.0024681500000000 ] - [ -0.0002381100000000, 0.0001289800000000, -0.0032171300000000 ] - [ -0.0002378200000000, -0.0001255900000000, -0.0017124000000000 ] - [ 0.0004731500000000, 0.0000029000000000, -0.0024612800000000 ] - [ 0.0009298300000000, -0.0024275800000000, 0.0004191900000000 ] - [ 0.0009233400000000, 0.0024241700000000, -0.0053522100000000 ] - [ 0.0012486700000000, -0.0000021800000000, -0.0024641100000000 ] - [ -0.0003258800000000, 0.0000000000000000, -0.0024660600000000 ] - [ -0.0003287400000000, 0.0000000000000000, -0.0024731400000000 ] - [ 0.0007127700000000, 0.0000000000000000, -0.0024691400000000 ] - [ 0.0009298300000000, 0.0024275800000000, 0.0004191900000000 ] - [ 0.0009233400000000, -0.0024241700000000, -0.0053522100000000 ] - [ 0.0012486700000000, 0.0000021800000000, -0.0024641100000000 ] - [ 0.0013337800000000, 0.0000000000000000, -0.0022314800000000 ] - [ -0.0005758400000000, 0.0000000000000000, -0.0027903100000000 ] - [ -0.0005758300000000, 0.0000000000000000, -0.0016684700000000 ] - [ 0.0004638600000000, -0.0000005100000000, -0.0022280900000000 ] - [ -0.0002687600000000, -0.0002144900000000, -0.0024454100000000 ] - [ -0.0002691400000000, 0.0002124600000000, -0.0020119600000000 ] - [ 0.0004638600000000, 0.0000005100000000, -0.0022280900000000 ] - [ -0.0002687600000000, 0.0002144900000000, -0.0024454100000000 ] - [ -0.0002691400000000, -0.0002124600000000, -0.0020119600000000 ] - [ 0.0015894000000000, 0.0000000000000000, -0.0022328400000000 ] - [ -0.0005951900000000, 0.0000000000000000, -0.0017676800000000 ] - [ -0.0005970200000000, 0.0000000000000000, -0.0026859800000000 ] - [ 0.0006306700000000, -0.0000000500000000, -0.0022288500000000 ] - [ -0.0002502700000000, -0.0001576400000000, -0.0021460600000000 ] - [ -0.0002518700000000, 0.0001571200000000, -0.0023099600000000 ] - [ 0.0006306700000000, 0.0000000500000000, -0.0022288500000000 ] - [ -0.0002502700000000, 0.0001576400000000, -0.0021460600000000 ] - [ -0.0002518700000000, -0.0001571200000000, -0.0023099600000000 ] - [ 0.0033605200000000, -0.0017113500000000, 0.0009693600000000 ] - [ 0.0034386000000000, 0.0018087200000000, 0.0035396500000000 ] - [ -0.0008797500000000, -0.0000007300000000, 0.0022278300000000 ] - [ 0.0001806200000000, 0.0000000000000000, 0.0022669200000000 ] - [ 0.0001820800000000, 0.0000000000000000, 0.0021894600000000 ] - [ -0.0003603600000000, 0.0000000000000000, 0.0022278400000000 ] - [ 0.0033605200000000, 0.0017113500000000, 0.0009693600000000 ] - [ 0.0034386000000000, -0.0018087200000000, 0.0035396500000000 ] - [ -0.0008797500000000, 0.0000007300000000, 0.0022278300000000 ] - [ 0.0001334800000000, 0.0000162100000000, 0.0020630000000000 ] - [ 0.0001335400000000, -0.0000147600000000, 0.0023921100000000 ] - [ -0.0002479700000000, 0.0000006000000000, 0.0022281000000000 ] - [ 0.0000820500000000, 0.0000000000000000, 0.0021703300000000 ] - [ 0.0000818800000000, 0.0000000000000000, 0.0022851200000000 ] - [ -0.0001706300000000, 0.0000000000000000, 0.0022278300000000 ] - [ 0.0001334800000000, -0.0000162100000000, 0.0020630000000000 ] - [ 0.0001335400000000, 0.0000147600000000, 0.0023921100000000 ] - [ -0.0002479700000000, -0.0000006000000000, 0.0022281000000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0010088100000000, 0.0047410000000000 ] - [ 0.0004486300000000, -0.0000868600000000, 0.0006690900000000 ] - [ -0.0004486300000000, -0.0000868600000000, 0.0006690900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002550400000000 ] - [ 0.0001130400000000, 0.0000000000000000, 0.0001852100000000 ] - [ -0.0001130400000000, 0.0000000000000000, 0.0001852100000000 ] - [ 0.0000000000000000, 0.0010088100000000, 0.0047410000000000 ] - [ 0.0004486300000000, 0.0000868600000000, 0.0006690900000000 ] - [ -0.0004486300000000, 0.0000868600000000, 0.0006690900000000 ] - [ 0.0000000000000000, -0.0001770300000000, -0.0005284600000000 ] - [ -0.0002267800000000, 0.0000199800000000, -0.0002376200000000 ] - [ 0.0002267800000000, 0.0000199800000000, -0.0002376200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001003400000000 ] - [ -0.0000127400000000, 0.0000000000000000, -0.0000771700000000 ] - [ 0.0000127400000000, 0.0000000000000000, -0.0000771700000000 ] - [ 0.0000000000000000, 0.0001770300000000, -0.0005284600000000 ] - [ -0.0002267800000000, -0.0000199800000000, -0.0002376200000000 ] - [ 0.0002267800000000, -0.0000199800000000, -0.0002376200000000 ] - [ 0.0010088100000000, 0.0000000000000000, 0.0047410000000000 ] - [ -0.0010088100000000, 0.0000000000000000, 0.0047410000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002550400000000 ] - [ 0.0000868600000000, 0.0004486300000000, 0.0006690900000000 ] - [ -0.0000868600000000, 0.0004486300000000, 0.0006690900000000 ] - [ 0.0000000000000000, 0.0001130400000000, 0.0001852100000000 ] - [ 0.0000868600000000, -0.0004486300000000, 0.0006690900000000 ] - [ -0.0000868600000000, -0.0004486300000000, 0.0006690900000000 ] - [ 0.0000000000000000, -0.0001130400000000, 0.0001852100000000 ] - [ 0.0001770300000000, 0.0000000000000000, -0.0005284600000000 ] - [ -0.0001770300000000, 0.0000000000000000, -0.0005284600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001003400000000 ] - [ -0.0000199800000000, -0.0002267800000000, -0.0002376200000000 ] - [ 0.0000199800000000, -0.0002267800000000, -0.0002376200000000 ] - [ 0.0000000000000000, -0.0000127400000000, -0.0000771700000000 ] - [ -0.0000199800000000, 0.0002267800000000, -0.0002376200000000 ] - [ 0.0000199800000000, 0.0002267800000000, -0.0002376200000000 ] - [ 0.0000000000000000, 0.0000127400000000, -0.0000771700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0301618900000000 ] - [ 0.0003173100000000, 0.0000000000000000, 0.0010210200000000 ] - [ -0.0003173100000000, 0.0000000000000000, 0.0010210200000000 ] - [ 0.0000000000000000, 0.0003173100000000, 0.0010210200000000 ] - [ 0.0002233200000000, 0.0002233200000000, 0.0016219300000000 ] - [ -0.0002233200000000, 0.0002233200000000, 0.0016219300000000 ] - [ 0.0000000000000000, -0.0003173100000000, 0.0010210200000000 ] - [ 0.0002233200000000, -0.0002233200000000, 0.0016219300000000 ] - [ -0.0002233200000000, -0.0002233200000000, 0.0016219300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044767700000000 ] - [ 0.0000659600000000, 0.0000000000000000, 0.0030623400000000 ] - [ -0.0000659600000000, 0.0000000000000000, 0.0030623400000000 ] - [ 0.0000000000000000, 0.0000659600000000, 0.0030623400000000 ] - [ 0.0000639100000000, 0.0000639100000000, 0.0029325000000000 ] - [ -0.0000639100000000, 0.0000639100000000, 0.0029325000000000 ] - [ 0.0000000000000000, -0.0000659600000000, 0.0030623400000000 ] - [ 0.0000639100000000, -0.0000639100000000, 0.0029325000000000 ] - [ -0.0000639100000000, -0.0000639100000000, 0.0029325000000000 ] - [ -0.0007524500000000, 0.0007524500000000, -0.0013536400000000 ] - [ 0.0007524500000000, 0.0007524500000000, -0.0013536400000000 ] - [ 0.0000000000000000, 0.0000638800000000, -0.0023140600000000 ] - [ -0.0000638800000000, 0.0000000000000000, -0.0023140600000000 ] - [ 0.0000638800000000, 0.0000000000000000, -0.0023140600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023534700000000 ] - [ -0.0007524500000000, -0.0007524500000000, -0.0013536400000000 ] - [ 0.0007524500000000, -0.0007524500000000, -0.0013536400000000 ] - [ 0.0000000000000000, -0.0000638800000000, -0.0023140600000000 ] - [ 0.0028849800000000, -0.0028849800000000, -0.0008859500000000 ] - [ -0.0028849800000000, -0.0028849800000000, -0.0008859500000000 ] - [ 0.0000000000000000, -0.0000074100000000, -0.0028482400000000 ] - [ 0.0000074100000000, 0.0000000000000000, -0.0028482400000000 ] - [ -0.0000074100000000, 0.0000000000000000, -0.0028482400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028875900000000 ] - [ 0.0028849800000000, 0.0028849800000000, -0.0008859500000000 ] - [ -0.0028849800000000, 0.0028849800000000, -0.0008859500000000 ] - [ 0.0000000000000000, 0.0000074100000000, -0.0028482400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001873800000000 ] - [ -0.0005961000000000, 0.0000000000000000, -0.0024082800000000 ] - [ 0.0005961000000000, 0.0000000000000000, -0.0024082800000000 ] - [ 0.0000000000000000, -0.0005961000000000, -0.0024082800000000 ] - [ -0.0001936400000000, -0.0001936400000000, -0.0022477600000000 ] - [ 0.0001936400000000, -0.0001936400000000, -0.0022477600000000 ] - [ 0.0000000000000000, 0.0005961000000000, -0.0024082800000000 ] - [ -0.0001936400000000, 0.0001936400000000, -0.0022477600000000 ] - [ 0.0001936400000000, 0.0001936400000000, -0.0022477600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0045062300000000 ] - [ 0.0005598400000000, 0.0000000000000000, -0.0024566500000000 ] - [ -0.0005598400000000, 0.0000000000000000, -0.0024566500000000 ] - [ 0.0000000000000000, 0.0005598400000000, -0.0024566500000000 ] - [ 0.0001933300000000, 0.0001933300000000, -0.0022854900000000 ] - [ -0.0001933300000000, 0.0001933300000000, -0.0022854900000000 ] - [ 0.0000000000000000, -0.0005598400000000, -0.0024566500000000 ] - [ 0.0001933300000000, -0.0001933300000000, -0.0022854900000000 ] - [ -0.0001933300000000, -0.0001933300000000, -0.0022854900000000 ] - [ -0.0012419000000000, 0.0012419000000000, 0.0047078000000000 ] - [ 0.0012419000000000, 0.0012419000000000, 0.0047078000000000 ] - [ 0.0000000000000000, -0.0000405700000000, 0.0023747900000000 ] - [ 0.0000405700000000, 0.0000000000000000, 0.0023747900000000 ] - [ -0.0000405700000000, 0.0000000000000000, 0.0023747900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022963600000000 ] - [ -0.0012419000000000, -0.0012419000000000, 0.0047078000000000 ] - [ 0.0012419000000000, -0.0012419000000000, 0.0047078000000000 ] - [ 0.0000000000000000, 0.0000405700000000, 0.0023747900000000 ] - [ -0.0000810000000000, 0.0000810000000000, 0.0015653300000000 ] - [ 0.0000810000000000, 0.0000810000000000, 0.0015653300000000 ] - [ 0.0000000000000000, 0.0000197800000000, 0.0019785400000000 ] - [ -0.0000197800000000, 0.0000000000000000, 0.0019785400000000 ] - [ 0.0000197800000000, 0.0000000000000000, 0.0019785400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020483900000000 ] - [ -0.0000810000000000, -0.0000810000000000, 0.0015653300000000 ] - [ 0.0000810000000000, -0.0000810000000000, 0.0015653300000000 ] - [ 0.0000000000000000, -0.0000197800000000, 0.0019785400000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0010974400000000, -0.0047842600000000 ] - [ -0.0004240600000000, 0.0000645300000000, -0.0006696600000000 ] - [ 0.0004240600000000, 0.0000645300000000, -0.0006696600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002575500000000 ] - [ -0.0000736200000000, 0.0000000000000000, -0.0001923200000000 ] - [ 0.0000736200000000, 0.0000000000000000, -0.0001923200000000 ] - [ 0.0000000000000000, -0.0010974400000000, -0.0047842600000000 ] - [ -0.0004240600000000, -0.0000645300000000, -0.0006696600000000 ] - [ 0.0004240600000000, -0.0000645300000000, -0.0006696600000000 ] - [ 0.0000000000000000, 0.0001342900000000, 0.0005330200000000 ] - [ 0.0002497000000000, -0.0000439900000000, 0.0002368300000000 ] - [ -0.0002497000000000, -0.0000439900000000, 0.0002368300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001005300000000 ] - [ 0.0000514200000000, 0.0000000000000000, 0.0000702800000000 ] - [ -0.0000514200000000, 0.0000000000000000, 0.0000702800000000 ] - [ 0.0000000000000000, -0.0001342900000000, 0.0005330200000000 ] - [ 0.0002497000000000, 0.0000439900000000, 0.0002368300000000 ] - [ -0.0002497000000000, 0.0000439900000000, 0.0002368300000000 ] - [ -0.0010974400000000, 0.0000000000000000, -0.0047842600000000 ] - [ 0.0010974400000000, 0.0000000000000000, -0.0047842600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002575500000000 ] - [ -0.0000645300000000, -0.0004240600000000, -0.0006696600000000 ] - [ 0.0000645300000000, -0.0004240600000000, -0.0006696600000000 ] - [ 0.0000000000000000, -0.0000736200000000, -0.0001923200000000 ] - [ -0.0000645300000000, 0.0004240600000000, -0.0006696600000000 ] - [ 0.0000645300000000, 0.0004240600000000, -0.0006696600000000 ] - [ 0.0000000000000000, 0.0000736200000000, -0.0001923200000000 ] - [ -0.0001342900000000, 0.0000000000000000, 0.0005330200000000 ] - [ 0.0001342900000000, 0.0000000000000000, 0.0005330200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001005300000000 ] - [ 0.0000439900000000, 0.0002497000000000, 0.0002368300000000 ] - [ -0.0000439900000000, 0.0002497000000000, 0.0002368300000000 ] - [ 0.0000000000000000, 0.0000514200000000, 0.0000702800000000 ] - [ 0.0000439900000000, -0.0002497000000000, 0.0002368300000000 ] - [ -0.0000439900000000, -0.0002497000000000, 0.0002368300000000 ] - [ 0.0000000000000000, -0.0000514200000000, 0.0000702800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0351169300000000 ] - [ -0.0003236400000000, 0.0000000000000000, 0.0039097400000000 ] - [ 0.0003236400000000, 0.0000000000000000, 0.0039097400000000 ] - [ 0.0000000000000000, -0.0003236400000000, 0.0039097400000000 ] - [ -0.0002241200000000, -0.0002241200000000, 0.0033087500000000 ] - [ 0.0002241200000000, -0.0002241200000000, 0.0033087500000000 ] - [ 0.0000000000000000, 0.0003236400000000, 0.0039097400000000 ] - [ -0.0002241200000000, 0.0002241200000000, 0.0033087500000000 ] - [ 0.0002241200000000, 0.0002241200000000, 0.0033087500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004615500000000 ] - [ -0.0000609600000000, 0.0000000000000000, 0.0018720800000000 ] - [ 0.0000609600000000, 0.0000000000000000, 0.0018720800000000 ] - [ 0.0000000000000000, -0.0000609600000000, 0.0018720800000000 ] - [ -0.0000638100000000, -0.0000638100000000, 0.0020001800000000 ] - [ 0.0000638100000000, -0.0000638100000000, 0.0020001800000000 ] - [ 0.0000000000000000, 0.0000609600000000, 0.0018720800000000 ] - [ -0.0000638100000000, 0.0000638100000000, 0.0020001800000000 ] - [ 0.0000638100000000, 0.0000638100000000, 0.0020001800000000 ] - [ 0.0007459100000000, -0.0007459100000000, -0.0035755900000000 ] - [ -0.0007459100000000, -0.0007459100000000, -0.0035755900000000 ] - [ 0.0000000000000000, -0.0000673200000000, -0.0026194500000000 ] - [ 0.0000673200000000, 0.0000000000000000, -0.0026194500000000 ] - [ -0.0000673200000000, 0.0000000000000000, -0.0026194500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025846300000000 ] - [ 0.0007459100000000, 0.0007459100000000, -0.0035755900000000 ] - [ -0.0007459100000000, 0.0007459100000000, -0.0035755900000000 ] - [ 0.0000000000000000, 0.0000673200000000, -0.0026194500000000 ] - [ -0.0028927000000000, 0.0028927000000000, -0.0040360300000000 ] - [ 0.0028927000000000, 0.0028927000000000, -0.0040360300000000 ] - [ 0.0000000000000000, 0.0000022800000000, -0.0020819300000000 ] - [ -0.0000022800000000, 0.0000000000000000, -0.0020819300000000 ] - [ 0.0000022800000000, 0.0000000000000000, -0.0020819300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020485400000000 ] - [ -0.0028927000000000, -0.0028927000000000, -0.0040360300000000 ] - [ 0.0028927000000000, -0.0028927000000000, -0.0040360300000000 ] - [ 0.0000000000000000, -0.0000022800000000, -0.0020819300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044488900000000 ] - [ 0.0005925600000000, 0.0000000000000000, -0.0020460800000000 ] - [ -0.0005925600000000, 0.0000000000000000, -0.0020460800000000 ] - [ 0.0000000000000000, 0.0005925600000000, -0.0020460800000000 ] - [ 0.0001930300000000, 0.0001930300000000, -0.0022067000000000 ] - [ -0.0001930300000000, 0.0001930300000000, -0.0022067000000000 ] - [ 0.0000000000000000, -0.0005925600000000, -0.0020460800000000 ] - [ 0.0001930300000000, -0.0001930300000000, -0.0022067000000000 ] - [ -0.0001930300000000, -0.0001930300000000, -0.0022067000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000232300000000 ] - [ -0.0005603000000000, 0.0000000000000000, -0.0020009400000000 ] - [ 0.0005603000000000, 0.0000000000000000, -0.0020009400000000 ] - [ 0.0000000000000000, -0.0005603000000000, -0.0020009400000000 ] - [ -0.0001927400000000, -0.0001927400000000, -0.0021713800000000 ] - [ 0.0001927400000000, -0.0001927400000000, -0.0021713800000000 ] - [ 0.0000000000000000, 0.0005603000000000, -0.0020009400000000 ] - [ -0.0001927400000000, 0.0001927400000000, -0.0021713800000000 ] - [ 0.0001927400000000, 0.0001927400000000, -0.0021713800000000 ] - [ 0.0012129200000000, -0.0012129200000000, -0.0002437700000000 ] - [ -0.0012129200000000, -0.0012129200000000, -0.0002437700000000 ] - [ 0.0000000000000000, 0.0000423500000000, 0.0020825100000000 ] - [ -0.0000423500000000, 0.0000000000000000, 0.0020825100000000 ] - [ 0.0000423500000000, 0.0000000000000000, 0.0020825100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021601200000000 ] - [ 0.0012129200000000, 0.0012129200000000, -0.0002437700000000 ] - [ -0.0012129200000000, 0.0012129200000000, -0.0002437700000000 ] - [ 0.0000000000000000, -0.0000423500000000, 0.0020825100000000 ] - [ 0.0000824600000000, -0.0000824600000000, 0.0028896900000000 ] - [ -0.0000824600000000, -0.0000824600000000, 0.0028896900000000 ] - [ 0.0000000000000000, -0.0000192900000000, 0.0024763700000000 ] - [ 0.0000192900000000, 0.0000000000000000, 0.0024763700000000 ] - [ -0.0000192900000000, 0.0000000000000000, 0.0024763700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024066200000000 ] - [ 0.0000824600000000, 0.0000824600000000, 0.0028896900000000 ] - [ -0.0000824600000000, 0.0000824600000000, 0.0028896900000000 ] - [ 0.0000000000000000, 0.0000192900000000, 0.0024763700000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001835200000000, -0.0000647300000000, 0.0000007500000000 ] - [ 0.0000694100000000, 0.0000454600000000, -0.0001231500000000 ] - [ 0.0001327600000000, -0.0001556500000000, 0.0001365600000000 ] - [ -0.0000559400000000, 0.0000000000000000, -0.0000139900000000 ] - [ -0.0000007500000000, 0.0000000000000000, -0.0000763400000000 ] - [ 0.0000473400000000, 0.0000000000000000, 0.0000619700000000 ] - [ -0.0001835200000000, 0.0000647300000000, 0.0000007500000000 ] - [ 0.0000694100000000, -0.0000454600000000, -0.0001231500000000 ] - [ 0.0001327600000000, 0.0001556500000000, 0.0001365600000000 ] - [ -0.0018601900000000, -0.0000690200000000, -0.0000071600000000 ] - [ 0.0005528300000000, 0.0001131500000000, 0.0002371300000000 ] - [ 0.0006172000000000, -0.0002213400000000, -0.0002218300000000 ] - [ -0.0002083600000000, 0.0000000000000000, -0.0000143000000000 ] - [ 0.0000806200000000, 0.0000000000000000, -0.0000087600000000 ] - [ 0.0001293600000000, 0.0000000000000000, -0.0000048600000000 ] - [ -0.0018601900000000, 0.0000690200000000, -0.0000071600000000 ] - [ 0.0005528300000000, -0.0001131500000000, 0.0002371300000000 ] - [ 0.0006172000000000, 0.0002213400000000, -0.0002218300000000 ] - [ -0.0001867900000000, 0.0000000000000000, 0.0001331100000000 ] - [ -0.0001430200000000, 0.0000000000000000, -0.0001185200000000 ] - [ 0.0003115200000000, 0.0000000000000000, 0.0000136900000000 ] - [ -0.0000732300000000, -0.0000238300000000, 0.0000354600000000 ] - [ -0.0000105100000000, 0.0001351100000000, -0.0000500100000000 ] - [ 0.0000858100000000, 0.0000632500000000, -0.0000001600000000 ] - [ -0.0000732300000000, 0.0000238300000000, 0.0000354600000000 ] - [ -0.0000105100000000, -0.0001351100000000, -0.0000500100000000 ] - [ 0.0000858100000000, -0.0000632500000000, -0.0000001600000000 ] - [ 0.0019913800000000, 0.0000000000000000, -0.0038877700000000 ] - [ 0.0020477700000000, 0.0000000000000000, 0.0039400300000000 ] - [ 0.0002661700000000, 0.0000000000000000, 0.0000147600000000 ] - [ 0.0000184400000000, -0.0004435500000000, -0.0004008600000000 ] - [ 0.0000843900000000, 0.0005541200000000, 0.0003863100000000 ] - [ 0.0000514200000000, 0.0000634800000000, 0.0000005100000000 ] - [ 0.0000184400000000, 0.0004435500000000, -0.0004008600000000 ] - [ 0.0000843900000000, -0.0005541200000000, 0.0003863100000000 ] - [ 0.0000514200000000, -0.0000634800000000, 0.0000005100000000 ] - [ 0.0013346400000000, 0.0000000000000000, 0.0024681900000000 ] - [ -0.0005761200000000, 0.0000000000000000, 0.0030682700000000 ] - [ -0.0005762700000000, 0.0000000000000000, 0.0018774900000000 ] - [ 0.0004600100000000, 0.0000039700000000, 0.0024625100000000 ] - [ -0.0002686100000000, -0.0002149700000000, 0.0026624300000000 ] - [ -0.0002654400000000, 0.0002162400000000, 0.0022700400000000 ] - [ 0.0004600100000000, -0.0000039700000000, 0.0024625100000000 ] - [ -0.0002686100000000, 0.0002149700000000, 0.0026624300000000 ] - [ -0.0002654400000000, -0.0002162400000000, 0.0022700400000000 ] - [ 0.0015902300000000, 0.0000000000000000, 0.0024659200000000 ] - [ -0.0005963900000000, 0.0000000000000000, 0.0019099700000000 ] - [ -0.0005963700000000, 0.0000000000000000, 0.0030282500000000 ] - [ 0.0006271800000000, 0.0000028100000000, 0.0024623200000000 ] - [ -0.0002499000000000, -0.0001582500000000, 0.0022766300000000 ] - [ -0.0002485800000000, 0.0001610300000000, 0.0026566600000000 ] - [ 0.0006271800000000, -0.0000028100000000, 0.0024623200000000 ] - [ -0.0002499000000000, 0.0001582500000000, 0.0022766300000000 ] - [ -0.0002485800000000, -0.0001610300000000, 0.0026566600000000 ] - [ 0.0033565900000000, -0.0017088000000000, -0.0036658800000000 ] - [ 0.0034462500000000, 0.0018067100000000, -0.0012044400000000 ] - [ -0.0008835400000000, -0.0000052800000000, -0.0024639500000000 ] - [ 0.0001809800000000, 0.0000000000000000, -0.0024303100000000 ] - [ 0.0001800000000000, 0.0000000000000000, -0.0025104100000000 ] - [ -0.0003594800000000, 0.0000000000000000, -0.0024694500000000 ] - [ 0.0033565900000000, 0.0017088000000000, -0.0036658800000000 ] - [ 0.0034462500000000, -0.0018067100000000, -0.0012044400000000 ] - [ -0.0008835400000000, 0.0000052800000000, -0.0024639500000000 ] - [ 0.0001324000000000, 0.0000174200000000, -0.0025512200000000 ] - [ 0.0001383600000000, -0.0000183100000000, -0.0023814000000000 ] - [ -0.0002518200000000, -0.0000036000000000, -0.0024623100000000 ] - [ 0.0000819600000000, 0.0000000000000000, -0.0024910300000000 ] - [ 0.0000812700000000, 0.0000000000000000, -0.0024498700000000 ] - [ -0.0001697800000000, 0.0000000000000000, -0.0024686600000000 ] - [ 0.0001324000000000, -0.0000174200000000, -0.0025512200000000 ] - [ 0.0001383600000000, 0.0000183100000000, -0.0023814000000000 ] - [ -0.0002518200000000, 0.0000036000000000, -0.0024623100000000 ] - [ -0.0233603000000000, 0.0000000000000000, -0.0023607700000000 ] - [ 0.0023721600000000, 0.0000000000000000, -0.0021662300000000 ] - [ 0.0023477600000000, 0.0000000000000000, -0.0022908000000000 ] - [ -0.0008404800000000, -0.0000040100000000, -0.0022294300000000 ] - [ 0.0003236600000000, 0.0002389100000000, -0.0022466600000000 ] - [ 0.0003234500000000, -0.0002389400000000, -0.0022108400000000 ] - [ -0.0008404800000000, 0.0000040100000000, -0.0022294300000000 ] - [ 0.0003236600000000, -0.0002389100000000, -0.0022466600000000 ] - [ 0.0003234500000000, 0.0002389400000000, -0.0022108400000000 ] - [ -0.0000422200000000, 0.0000000000000000, -0.0022276100000000 ] - [ 0.0000404500000000, 0.0000000000000000, -0.0022480600000000 ] - [ 0.0000405500000000, 0.0000000000000000, -0.0022098400000000 ] - [ -0.0000567700000000, -0.0000007000000000, -0.0022289900000000 ] - [ 0.0000323800000000, 0.0000188100000000, -0.0022382600000000 ] - [ 0.0000318700000000, -0.0000196000000000, -0.0022199300000000 ] - [ -0.0000567700000000, 0.0000007000000000, -0.0022289900000000 ] - [ 0.0000323800000000, -0.0000188100000000, -0.0022382600000000 ] - [ 0.0000318700000000, 0.0000196000000000, -0.0022199300000000 ] - [ 0.0006093400000000, -0.0015618300000000, 0.0040041300000000 ] - [ 0.0006007600000000, 0.0015705000000000, 0.0004449200000000 ] - [ 0.0003620100000000, 0.0000013900000000, 0.0022287200000000 ] - [ -0.0000881700000000, 0.0000000000000000, 0.0022909400000000 ] - [ -0.0000889100000000, 0.0000000000000000, 0.0021665800000000 ] - [ 0.0001803900000000, 0.0000000000000000, 0.0022288900000000 ] - [ 0.0006093400000000, 0.0015618300000000, 0.0040041300000000 ] - [ 0.0006007600000000, -0.0015705000000000, 0.0004449200000000 ] - [ 0.0003620100000000, -0.0000013900000000, 0.0022287200000000 ] - [ -0.0000840000000000, -0.0000358300000000, 0.0019432600000000 ] - [ -0.0000844500000000, 0.0000375900000000, 0.0025152700000000 ] - [ 0.0001727000000000, 0.0000010000000000, 0.0022293900000000 ] - [ -0.0000402100000000, 0.0000000000000000, 0.0021627100000000 ] - [ -0.0000402000000000, 0.0000000000000000, 0.0022947800000000 ] - [ 0.0000884700000000, 0.0000000000000000, 0.0022289900000000 ] - [ -0.0000840000000000, 0.0000358300000000, 0.0019432600000000 ] - [ -0.0000844500000000, -0.0000375900000000, 0.0025152700000000 ] - [ 0.0001727000000000, -0.0000010000000000, 0.0022293900000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0005297600000000, 0.0005281900000000 ] - [ -0.0000412300000000, -0.0000877300000000, 0.0000960300000000 ] - [ 0.0000412300000000, -0.0000877300000000, 0.0000960300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001545500000000 ] - [ 0.0000333500000000, 0.0000000000000000, 0.0000464400000000 ] - [ -0.0000333500000000, 0.0000000000000000, 0.0000464400000000 ] - [ 0.0000000000000000, 0.0005297600000000, 0.0005281900000000 ] - [ -0.0000412300000000, 0.0000877300000000, 0.0000960300000000 ] - [ 0.0000412300000000, 0.0000877300000000, 0.0000960300000000 ] - [ 0.0000000000000000, 0.0036792400000000, 0.0026058500000000 ] - [ 0.0001188600000000, 0.0001146200000000, 0.0001052800000000 ] - [ -0.0001188600000000, 0.0001146200000000, 0.0001052800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001006300000000 ] - [ 0.0000340800000000, 0.0000000000000000, 0.0000019300000000 ] - [ -0.0000340800000000, 0.0000000000000000, 0.0000019300000000 ] - [ 0.0000000000000000, -0.0036792400000000, 0.0026058500000000 ] - [ 0.0001188600000000, -0.0001146200000000, 0.0001052800000000 ] - [ -0.0001188600000000, -0.0001146200000000, 0.0001052800000000 ] - [ 0.0005297600000000, 0.0000000000000000, 0.0005281900000000 ] - [ -0.0005297600000000, 0.0000000000000000, 0.0005281900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001545500000000 ] - [ 0.0000877300000000, -0.0000412300000000, 0.0000960300000000 ] - [ -0.0000877300000000, -0.0000412300000000, 0.0000960300000000 ] - [ 0.0000000000000000, 0.0000333500000000, 0.0000464400000000 ] - [ 0.0000877300000000, 0.0000412300000000, 0.0000960300000000 ] - [ -0.0000877300000000, 0.0000412300000000, 0.0000960300000000 ] - [ 0.0000000000000000, -0.0000333500000000, 0.0000464400000000 ] - [ -0.0036792400000000, 0.0000000000000000, 0.0026058500000000 ] - [ 0.0036792400000000, 0.0000000000000000, 0.0026058500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001006300000000 ] - [ -0.0001146200000000, 0.0001188600000000, 0.0001052800000000 ] - [ 0.0001146200000000, 0.0001188600000000, 0.0001052800000000 ] - [ 0.0000000000000000, 0.0000340800000000, 0.0000019300000000 ] - [ -0.0001146200000000, -0.0001188600000000, 0.0001052800000000 ] - [ 0.0001146200000000, -0.0001188600000000, 0.0001052800000000 ] - [ 0.0000000000000000, -0.0000340800000000, 0.0000019300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046860400000000 ] - [ 0.0005609100000000, 0.0000000000000000, 0.0022850700000000 ] - [ -0.0005609100000000, 0.0000000000000000, 0.0022850700000000 ] - [ 0.0000000000000000, 0.0005609100000000, 0.0022850700000000 ] - [ 0.0002155700000000, 0.0002155700000000, 0.0024443500000000 ] - [ -0.0002155700000000, 0.0002155700000000, 0.0024443500000000 ] - [ 0.0000000000000000, -0.0005609100000000, 0.0022850700000000 ] - [ 0.0002155700000000, -0.0002155700000000, 0.0024443500000000 ] - [ -0.0002155700000000, -0.0002155700000000, 0.0024443500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002624200000000 ] - [ -0.0004583300000000, 0.0000000000000000, 0.0022391200000000 ] - [ 0.0004583300000000, 0.0000000000000000, 0.0022391200000000 ] - [ 0.0000000000000000, -0.0004583300000000, 0.0022391200000000 ] - [ -0.0000819300000000, -0.0000819300000000, 0.0024096100000000 ] - [ 0.0000819300000000, -0.0000819300000000, 0.0024096100000000 ] - [ 0.0000000000000000, 0.0004583300000000, 0.0022391200000000 ] - [ -0.0000819300000000, 0.0000819300000000, 0.0024096100000000 ] - [ 0.0000819300000000, 0.0000819300000000, 0.0024096100000000 ] - [ -0.0012996700000000, 0.0012996700000000, 0.0000120700000000 ] - [ 0.0012996700000000, 0.0012996700000000, 0.0000120700000000 ] - [ 0.0000000000000000, -0.0000406700000000, -0.0023196800000000 ] - [ 0.0000406700000000, 0.0000000000000000, -0.0023196800000000 ] - [ -0.0000406700000000, 0.0000000000000000, -0.0023196800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023998700000000 ] - [ -0.0012996700000000, -0.0012996700000000, 0.0000120700000000 ] - [ 0.0012996700000000, -0.0012996700000000, 0.0000120700000000 ] - [ 0.0000000000000000, 0.0000406700000000, -0.0023196800000000 ] - [ -0.0001649000000000, 0.0001649000000000, -0.0031254000000000 ] - [ 0.0001649000000000, 0.0001649000000000, -0.0031254000000000 ] - [ 0.0000000000000000, 0.0000552300000000, -0.0027136100000000 ] - [ -0.0000552300000000, 0.0000000000000000, -0.0027136100000000 ] - [ 0.0000552300000000, 0.0000000000000000, -0.0027136100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026463400000000 ] - [ -0.0001649000000000, -0.0001649000000000, -0.0031254000000000 ] - [ 0.0001649000000000, -0.0001649000000000, -0.0031254000000000 ] - [ 0.0000000000000000, -0.0000552300000000, -0.0027136100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0248243500000000 ] - [ -0.0000645500000000, 0.0000000000000000, -0.0027839600000000 ] - [ 0.0000645500000000, 0.0000000000000000, -0.0027839600000000 ] - [ 0.0000000000000000, -0.0000645500000000, -0.0027839600000000 ] - [ 0.0000177500000000, 0.0000177500000000, -0.0024008600000000 ] - [ -0.0000177500000000, 0.0000177500000000, -0.0024008600000000 ] - [ 0.0000000000000000, 0.0000645500000000, -0.0027839600000000 ] - [ 0.0000177500000000, -0.0000177500000000, -0.0024008600000000 ] - [ -0.0000177500000000, -0.0000177500000000, -0.0024008600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015379800000000 ] - [ 0.0000191400000000, 0.0000000000000000, -0.0019702900000000 ] - [ -0.0000191400000000, 0.0000000000000000, -0.0019702900000000 ] - [ 0.0000000000000000, 0.0000191400000000, -0.0019702900000000 ] - [ 0.0000093700000000, 0.0000093700000000, -0.0020775300000000 ] - [ -0.0000093700000000, 0.0000093700000000, -0.0020775300000000 ] - [ 0.0000000000000000, -0.0000191400000000, -0.0019702900000000 ] - [ 0.0000093700000000, -0.0000093700000000, -0.0020775300000000 ] - [ -0.0000093700000000, -0.0000093700000000, -0.0020775300000000 ] - [ 0.0017716900000000, -0.0017716900000000, 0.0030036300000000 ] - [ -0.0017716900000000, -0.0017716900000000, 0.0030036300000000 ] - [ 0.0000000000000000, -0.0000618900000000, 0.0020415700000000 ] - [ 0.0000618900000000, 0.0000000000000000, 0.0020415700000000 ] - [ -0.0000618900000000, 0.0000000000000000, 0.0020415700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020646800000000 ] - [ 0.0017716900000000, 0.0017716900000000, 0.0030036300000000 ] - [ -0.0017716900000000, 0.0017716900000000, 0.0030036300000000 ] - [ 0.0000000000000000, 0.0000618900000000, 0.0020415700000000 ] - [ -0.0002862200000000, 0.0002862200000000, 0.0024862600000000 ] - [ 0.0002862200000000, 0.0002862200000000, 0.0024862600000000 ] - [ 0.0000000000000000, 0.0000664100000000, 0.0023687400000000 ] - [ -0.0000664100000000, 0.0000000000000000, 0.0023687400000000 ] - [ 0.0000664100000000, 0.0000000000000000, 0.0023687400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023511400000000 ] - [ -0.0002862200000000, -0.0002862200000000, 0.0024862600000000 ] - [ 0.0002862200000000, -0.0002862200000000, 0.0024862600000000 ] - [ 0.0000000000000000, -0.0000664100000000, 0.0023687400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0004910200000000, -0.0005260300000000 ] - [ 0.0000656800000000, 0.0000640900000000, -0.0000966200000000 ] - [ -0.0000656800000000, 0.0000640900000000, -0.0000966200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001554000000000 ] - [ 0.0000055600000000, 0.0000000000000000, -0.0000538200000000 ] - [ -0.0000055600000000, 0.0000000000000000, -0.0000538200000000 ] - [ 0.0000000000000000, -0.0004910200000000, -0.0005260300000000 ] - [ 0.0000656800000000, -0.0000640900000000, -0.0000966200000000 ] - [ -0.0000656800000000, -0.0000640900000000, -0.0000966200000000 ] - [ 0.0000000000000000, -0.0036778900000000, -0.0025858300000000 ] - [ -0.0000960800000000, -0.0001373800000000, -0.0001077500000000 ] - [ 0.0000960800000000, -0.0001373800000000, -0.0001077500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000995000000000 ] - [ 0.0000045200000000, 0.0000000000000000, -0.0000092200000000 ] - [ -0.0000045200000000, 0.0000000000000000, -0.0000092200000000 ] - [ 0.0000000000000000, 0.0036778900000000, -0.0025858300000000 ] - [ -0.0000960800000000, 0.0001373800000000, -0.0001077500000000 ] - [ 0.0000960800000000, 0.0001373800000000, -0.0001077500000000 ] - [ -0.0004910200000000, 0.0000000000000000, -0.0005260300000000 ] - [ 0.0004910200000000, 0.0000000000000000, -0.0005260300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001554000000000 ] - [ -0.0000640900000000, 0.0000656800000000, -0.0000966200000000 ] - [ 0.0000640900000000, 0.0000656800000000, -0.0000966200000000 ] - [ 0.0000000000000000, 0.0000055600000000, -0.0000538200000000 ] - [ -0.0000640900000000, -0.0000656800000000, -0.0000966200000000 ] - [ 0.0000640900000000, -0.0000656800000000, -0.0000966200000000 ] - [ 0.0000000000000000, -0.0000055600000000, -0.0000538200000000 ] - [ 0.0036778900000000, 0.0000000000000000, -0.0025858300000000 ] - [ -0.0036778900000000, 0.0000000000000000, -0.0025858300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000995000000000 ] - [ 0.0001373800000000, -0.0000960800000000, -0.0001077500000000 ] - [ -0.0001373800000000, -0.0000960800000000, -0.0001077500000000 ] - [ 0.0000000000000000, 0.0000045200000000, -0.0000092200000000 ] - [ 0.0001373800000000, 0.0000960800000000, -0.0001077500000000 ] - [ -0.0001373800000000, 0.0000960800000000, -0.0001077500000000 ] - [ 0.0000000000000000, -0.0000045200000000, -0.0000092200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000513300000000 ] - [ -0.0005612500000000, 0.0000000000000000, 0.0026477600000000 ] - [ 0.0005612500000000, 0.0000000000000000, 0.0026477600000000 ] - [ 0.0000000000000000, -0.0005612500000000, 0.0026477600000000 ] - [ -0.0002180300000000, -0.0002180300000000, 0.0024862700000000 ] - [ 0.0002180300000000, -0.0002180300000000, 0.0024862700000000 ] - [ 0.0000000000000000, 0.0005612500000000, 0.0026477600000000 ] - [ -0.0002180300000000, 0.0002180300000000, 0.0024862700000000 ] - [ 0.0002180300000000, 0.0002180300000000, 0.0024862700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047463300000000 ] - [ 0.0004600700000000, 0.0000000000000000, 0.0026952800000000 ] - [ -0.0004600700000000, 0.0000000000000000, 0.0026952800000000 ] - [ 0.0000000000000000, 0.0004600700000000, 0.0026952800000000 ] - [ 0.0000818600000000, 0.0000818600000000, 0.0025241700000000 ] - [ -0.0000818600000000, 0.0000818600000000, 0.0025241700000000 ] - [ 0.0000000000000000, -0.0004600700000000, 0.0026952800000000 ] - [ 0.0000818600000000, -0.0000818600000000, 0.0025241700000000 ] - [ -0.0000818600000000, -0.0000818600000000, 0.0025241700000000 ] - [ 0.0012701500000000, -0.0012701500000000, -0.0049405000000000 ] - [ -0.0012701500000000, -0.0012701500000000, -0.0049405000000000 ] - [ 0.0000000000000000, 0.0000369300000000, -0.0026124300000000 ] - [ -0.0000369300000000, 0.0000000000000000, -0.0026124300000000 ] - [ 0.0000369300000000, 0.0000000000000000, -0.0026124300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025371700000000 ] - [ 0.0012701500000000, 0.0012701500000000, -0.0049405000000000 ] - [ -0.0012701500000000, 0.0012701500000000, -0.0049405000000000 ] - [ 0.0000000000000000, -0.0000369300000000, -0.0026124300000000 ] - [ 0.0001642400000000, -0.0001642400000000, -0.0018025200000000 ] - [ -0.0001642400000000, -0.0001642400000000, -0.0018025200000000 ] - [ 0.0000000000000000, -0.0000595900000000, -0.0022169000000000 ] - [ 0.0000595900000000, 0.0000000000000000, -0.0022169000000000 ] - [ -0.0000595900000000, 0.0000000000000000, -0.0022169000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022892000000000 ] - [ 0.0001642400000000, 0.0001642400000000, -0.0018025200000000 ] - [ -0.0001642400000000, 0.0001642400000000, -0.0018025200000000 ] - [ 0.0000000000000000, 0.0000595900000000, -0.0022169000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0204425000000000 ] - [ 0.0000598600000000, 0.0000000000000000, -0.0016693100000000 ] - [ -0.0000598600000000, 0.0000000000000000, -0.0016693100000000 ] - [ 0.0000000000000000, 0.0000598600000000, -0.0016693100000000 ] - [ -0.0000183600000000, -0.0000183600000000, -0.0020528900000000 ] - [ 0.0000183600000000, -0.0000183600000000, -0.0020528900000000 ] - [ 0.0000000000000000, -0.0000598600000000, -0.0016693100000000 ] - [ -0.0000183600000000, 0.0000183600000000, -0.0020528900000000 ] - [ 0.0000183600000000, 0.0000183600000000, -0.0020528900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029161700000000 ] - [ -0.0000193600000000, 0.0000000000000000, -0.0024862400000000 ] - [ 0.0000193600000000, 0.0000000000000000, -0.0024862400000000 ] - [ 0.0000000000000000, -0.0000193600000000, -0.0024862400000000 ] - [ -0.0000092600000000, -0.0000092600000000, -0.0023790100000000 ] - [ 0.0000092600000000, -0.0000092600000000, -0.0023790100000000 ] - [ 0.0000000000000000, 0.0000193600000000, -0.0024862400000000 ] - [ -0.0000092600000000, 0.0000092600000000, -0.0023790100000000 ] - [ 0.0000092600000000, 0.0000092600000000, -0.0023790100000000 ] - [ -0.0017878000000000, 0.0017878000000000, 0.0014499100000000 ] - [ 0.0017878000000000, 0.0017878000000000, 0.0014499100000000 ] - [ 0.0000000000000000, 0.0000626000000000, 0.0024156800000000 ] - [ -0.0000626000000000, 0.0000000000000000, 0.0024156800000000 ] - [ 0.0000626000000000, 0.0000000000000000, 0.0024156800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023921300000000 ] - [ -0.0017878000000000, -0.0017878000000000, 0.0014499100000000 ] - [ 0.0017878000000000, -0.0017878000000000, 0.0014499100000000 ] - [ 0.0000000000000000, -0.0000626000000000, 0.0024156800000000 ] - [ 0.0002854400000000, -0.0002854400000000, 0.0019681300000000 ] - [ -0.0002854400000000, -0.0002854400000000, 0.0019681300000000 ] - [ 0.0000000000000000, -0.0000655300000000, 0.0020858800000000 ] - [ 0.0000655300000000, 0.0000000000000000, 0.0020858800000000 ] - [ -0.0000655300000000, 0.0000000000000000, 0.0020858800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021035500000000 ] - [ 0.0002854400000000, 0.0002854400000000, 0.0019681300000000 ] - [ -0.0002854400000000, 0.0002854400000000, 0.0019681300000000 ] - [ 0.0000000000000000, 0.0000655300000000, 0.0020858800000000 ]