# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd980307-5b56-4c27-88a8-024ece570224/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 HoIO / P4/nmm (129) / materials id 753173](https://mdr.nims.go.jp/datasets/0010f2d5-1dab-46fc-9052-badd9d3dde24) ## 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: - [ 3.869284760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.869284760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.259078629999999 ] # c points: - symbol: Ho # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.883405870000000 ] mass: 164.930320 - symbol: Ho # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.116594130000000 ] mass: 164.930320 - symbol: I # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.318883470000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.681116530000000 ] mass: 126.904470 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.258445697855539, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.258445697855539, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.108002106900781 ] # c*unit_cell: lattice: - [ 3.869284760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.869284760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.259078629999999 ] # c points: - symbol: Ho # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.883405870000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.116594130000000 ] mass: 164.930320 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.318883470000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.681116530000000 ] mass: 126.904470 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6supercell: lattice: - [ 11.607854280000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.607854280000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.518157259999999 ] # c points: - symbol: Ho # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.441702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.441702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.441702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.441702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.441702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.441702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.441702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.441702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.441702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.941702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.941702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.941702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.941702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.941702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.941702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.941702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.941702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.941702935000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.058297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.058297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.058297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.058297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.058297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.058297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 25 coordinates: [ 0.000000000000000, 0.833333333333333, 0.058297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 26 coordinates: [ 0.333333333333333, 0.833333333333333, 0.058297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 27 coordinates: [ 0.666666666666667, 0.833333333333333, 0.058297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.558297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.558297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.558297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.558297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.558297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.558297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.558297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.558297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.558297065000000 ] mass: 164.930320 reduced_to: 19 - symbol: I # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.159441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.159441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.159441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.159441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.159441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.159441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.159441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.159441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.159441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.659441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.659441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.659441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.659441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.659441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.659441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.659441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.659441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.659441735000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.340558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.340558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.340558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.340558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.340558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.340558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.340558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.340558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.340558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.840558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.840558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.840558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.840558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.840558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.840558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.840558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.840558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.840558265000000 ] mass: 126.904470 reduced_to: 55 - symbol: O # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 91born_effective_charge:- # 1 (Ho) - [ 4.393879060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.393879060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.853056910000000 ]- # 2 (Ho) - [ 4.393879060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.393879060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.853056910000000 ]- # 3 (I) - [ -1.528123820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.528123820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.707444760000000 ]- # 4 (I) - [ -1.528123820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.528123820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.707444760000000 ]- # 5 (O) - [ -2.865755250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.865755250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.145612150000000 ]- # 6 (O) - [ -2.865755250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.865755250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.145612150000000 ]dielectric_constant: - [ 5.427008060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.427008060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.245929190000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1339442700000000, 0.0000000000000000, 0.0007308200000000 ] - [ 0.0248584800000000, 0.0000000000000000, -0.0012407400000000 ] - [ 0.0246142000000000, 0.0000000000000000, 0.0051603500000000 ] - [ -0.0068872800000000, -0.0000325300000000, 0.0019887100000000 ] - [ 0.0035010200000000, 0.0029522600000000, 0.0029621800000000 ] - [ 0.0035168500000000, -0.0029485300000000, 0.0009739500000000 ] - [ -0.0068872800000000, 0.0000325300000000, 0.0019887100000000 ] - [ 0.0035010200000000, -0.0029522600000000, 0.0029621800000000 ] - [ 0.0035168500000000, 0.0029485300000000, 0.0009739500000000 ] - [ -0.0001784700000000, 0.0000000000000000, 0.0019820300000000 ] - [ 0.0000811400000000, 0.0000000000000000, 0.0018653600000000 ] - [ 0.0000971100000000, 0.0000000000000000, 0.0021009900000000 ] - [ -0.0001495700000000, 0.0000024500000000, 0.0019767200000000 ] - [ 0.0000810800000000, -0.0000132100000000, 0.0018481800000000 ] - [ 0.0000727800000000, 0.0000006400000000, 0.0021097700000000 ] - [ -0.0001495700000000, -0.0000024500000000, 0.0019767200000000 ] - [ 0.0000810800000000, 0.0000132100000000, 0.0018481800000000 ] - [ 0.0000727800000000, -0.0000006400000000, 0.0021097700000000 ] - [ -0.0004185100000000, -0.0000262600000000, -0.0016450100000000 ] - [ -0.0004103200000000, 0.0000116300000000, -0.0023124800000000 ] - [ 0.0008345800000000, 0.0000054100000000, -0.0019793100000000 ] - [ -0.0004338400000000, 0.0000000000000000, -0.0017824800000000 ] - [ -0.0004422900000000, 0.0000000000000000, -0.0021664500000000 ] - [ 0.0009092100000000, 0.0000000000000000, -0.0019742400000000 ] - [ -0.0004185100000000, 0.0000262600000000, -0.0016450100000000 ] - [ -0.0004103200000000, -0.0000116300000000, -0.0023124800000000 ] - [ 0.0008345800000000, -0.0000054100000000, -0.0019793100000000 ] - [ 0.0001302200000000, -0.0188189700000000, -0.0144360200000000 ] - [ 0.0000915900000000, 0.0189925900000000, 0.0105845700000000 ] - [ 0.0056638600000000, 0.0000064500000000, -0.0019735400000000 ] - [ -0.0009635300000000, 0.0000000000000000, -0.0029902500000000 ] - [ -0.0009855800000000, 0.0000000000000000, -0.0009768400000000 ] - [ 0.0019859500000000, 0.0000000000000000, -0.0019742600000000 ] - [ 0.0001302200000000, 0.0188189700000000, -0.0144360200000000 ] - [ 0.0000915900000000, -0.0189925900000000, 0.0105845700000000 ] - [ 0.0056638600000000, -0.0000064500000000, -0.0019735400000000 ] - [ 0.0002066100000000, 0.0000000000000000, 0.0025273300000000 ] - [ -0.0001197400000000, 0.0000000000000000, 0.0027089800000000 ] - [ -0.0001197100000000, 0.0000000000000000, 0.0023458700000000 ] - [ 0.0002043300000000, -0.0000007800000000, 0.0025279600000000 ] - [ -0.0001254200000000, -0.0000749800000000, 0.0027269700000000 ] - [ -0.0001259600000000, 0.0000755200000000, 0.0023267200000000 ] - [ 0.0002043300000000, 0.0000007800000000, 0.0025279600000000 ] - [ -0.0001254200000000, 0.0000749800000000, 0.0027269700000000 ] - [ -0.0001259600000000, -0.0000755200000000, 0.0023267200000000 ] - [ 0.0025566500000000, 0.0000000000000000, 0.0025177700000000 ] - [ -0.0013141600000000, 0.0000000000000000, 0.0014389600000000 ] - [ -0.0013153300000000, 0.0000000000000000, 0.0036120300000000 ] - [ 0.0012369700000000, -0.0000028500000000, 0.0025261200000000 ] - [ -0.0005892900000000, -0.0004227000000000, 0.0022217000000000 ] - [ -0.0005892800000000, 0.0004204100000000, 0.0028316700000000 ] - [ 0.0012369700000000, 0.0000028500000000, 0.0025261200000000 ] - [ -0.0005892900000000, 0.0004227000000000, 0.0022217000000000 ] - [ -0.0005892800000000, -0.0004204100000000, 0.0028316700000000 ] - [ 0.0019588500000000, 0.0009699200000000, -0.0011777300000000 ] - [ 0.0020953000000000, -0.0008685400000000, -0.0039473000000000 ] - [ -0.0021611600000000, -0.0000066900000000, -0.0025220100000000 ] - [ 0.0004462700000000, 0.0000000000000000, -0.0020735200000000 ] - [ 0.0004482500000000, 0.0000000000000000, -0.0029809900000000 ] - [ -0.0007145700000000, 0.0000000000000000, -0.0025262400000000 ] - [ 0.0019588500000000, -0.0009699200000000, -0.0011777300000000 ] - [ 0.0020953000000000, 0.0008685400000000, -0.0039473000000000 ] - [ -0.0021611600000000, 0.0000066900000000, -0.0025220100000000 ] - [ 0.0000391200000000, -0.0000049300000000, -0.0025348400000000 ] - [ 0.0000388700000000, 0.0000048200000000, -0.0025201300000000 ] - [ -0.0000816000000000, 0.0000001900000000, -0.0025272500000000 ] - [ 0.0000301600000000, 0.0000000000000000, -0.0025334000000000 ] - [ 0.0000310300000000, 0.0000000000000000, -0.0025213400000000 ] - [ -0.0000578000000000, 0.0000000000000000, -0.0025274500000000 ] - [ 0.0000391200000000, 0.0000049300000000, -0.0025348400000000 ] - [ 0.0000388700000000, -0.0000048200000000, -0.0025201300000000 ] - [ -0.0000816000000000, -0.0000001900000000, -0.0025272500000000 ] - [ 0.0001732400000000, -0.0000009200000000, -0.0000014700000000 ] - [ -0.0000864300000000, -0.0000269100000000, 0.0001887700000000 ] - [ -0.0000856000000000, 0.0000274300000000, -0.0001906000000000 ] - [ 0.0001455500000000, 0.0000000000000000, -0.0000001200000000 ] - [ -0.0000811600000000, 0.0000000000000000, 0.0002123000000000 ] - [ -0.0000817000000000, 0.0000000000000000, -0.0002135700000000 ] - [ 0.0001732400000000, 0.0000009200000000, -0.0000014700000000 ] - [ -0.0000864300000000, 0.0000269100000000, 0.0001887700000000 ] - [ -0.0000856000000000, -0.0000274300000000, -0.0001906000000000 ] - [ 0.0189644500000000, -0.0000486000000000, -0.0000404100000000 ] - [ -0.0053882900000000, -0.0042174400000000, -0.0016182900000000 ] - [ -0.0053663700000000, 0.0041857100000000, 0.0016144200000000 ] - [ 0.0016997100000000, 0.0000000000000000, 0.0000085500000000 ] - [ -0.0008257300000000, 0.0000000000000000, -0.0008691500000000 ] - [ -0.0008317300000000, 0.0000000000000000, 0.0008717900000000 ] - [ 0.0189644500000000, 0.0000486000000000, -0.0000404100000000 ] - [ -0.0053882900000000, 0.0042174400000000, -0.0016182900000000 ] - [ -0.0053663700000000, -0.0041857100000000, 0.0016144200000000 ] - [ 0.0001381800000000, 0.0000000000000000, -0.0000507800000000 ] - [ 0.0001401100000000, 0.0000000000000000, 0.0000501200000000 ] - [ -0.0002814800000000, 0.0000000000000000, 0.0000000700000000 ] - [ 0.0001178200000000, 0.0000144800000000, -0.0000445600000000 ] - [ 0.0001169200000000, -0.0000140100000000, 0.0000418800000000 ] - [ -0.0002489400000000, -0.0000015300000000, -0.0000019700000000 ] - [ 0.0001178200000000, -0.0000144800000000, -0.0000445600000000 ] - [ 0.0001169200000000, 0.0000140100000000, 0.0000418800000000 ] - [ -0.0002489400000000, 0.0000015300000000, -0.0000019700000000 ] - [ 0.0277302600000000, 0.0000000000000000, -0.0109879800000000 ] - [ 0.0298052700000000, 0.0000000000000000, 0.0122729600000000 ] - [ -0.0068336800000000, 0.0000000000000000, -0.0000050300000000 ] - [ 0.0018060800000000, 0.0020078000000000, -0.0003000800000000 ] - [ 0.0018294600000000, -0.0020091500000000, 0.0003135200000000 ] - [ -0.0029590700000000, -0.0000055800000000, 0.0000034700000000 ] - [ 0.0018060800000000, -0.0020078000000000, -0.0003000800000000 ] - [ 0.0018294600000000, 0.0020091500000000, 0.0003135200000000 ] - [ -0.0029590700000000, 0.0000055800000000, 0.0000034700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1226833300000000 ] - [ 0.0031598300000000, 0.0000000000000000, -0.0061925600000000 ] - [ -0.0031598300000000, 0.0000000000000000, -0.0061925600000000 ] - [ 0.0000000000000000, 0.0031598300000000, -0.0061925600000000 ] - [ -0.0009934000000000, -0.0009934000000000, -0.0027121200000000 ] - [ 0.0009934000000000, -0.0009934000000000, -0.0027121200000000 ] - [ 0.0000000000000000, -0.0031598300000000, -0.0061925600000000 ] - [ -0.0009934000000000, 0.0009934000000000, -0.0027121200000000 ] - [ 0.0009934000000000, 0.0009934000000000, -0.0027121200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037974100000000 ] - [ 0.0001188700000000, 0.0000000000000000, 0.0033922300000000 ] - [ -0.0001188700000000, 0.0000000000000000, 0.0033922300000000 ] - [ 0.0000000000000000, 0.0001188700000000, 0.0033922300000000 ] - [ 0.0001321600000000, 0.0001321600000000, 0.0032498400000000 ] - [ -0.0001321600000000, 0.0001321600000000, 0.0032498400000000 ] - [ 0.0000000000000000, -0.0001188700000000, 0.0033922300000000 ] - [ 0.0001321600000000, -0.0001321600000000, 0.0032498400000000 ] - [ -0.0001321600000000, -0.0001321600000000, 0.0032498400000000 ] - [ 0.0003326600000000, -0.0003326600000000, -0.0004266300000000 ] - [ -0.0003326600000000, -0.0003326600000000, -0.0004266300000000 ] - [ 0.0000000000000000, -0.0001907900000000, -0.0007381500000000 ] - [ 0.0001907900000000, 0.0000000000000000, -0.0007381500000000 ] - [ -0.0001907900000000, 0.0000000000000000, -0.0007381500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008430100000000 ] - [ 0.0003326600000000, 0.0003326600000000, -0.0004266300000000 ] - [ -0.0003326600000000, 0.0003326600000000, -0.0004266300000000 ] - [ 0.0000000000000000, 0.0001907900000000, -0.0007381500000000 ] - [ -0.0125454400000000, 0.0125454400000000, 0.0036658900000000 ] - [ 0.0125454400000000, 0.0125454400000000, 0.0036658900000000 ] - [ 0.0000000000000000, 0.0010039900000000, -0.0033685600000000 ] - [ -0.0010039900000000, 0.0000000000000000, -0.0033685600000000 ] - [ 0.0010039900000000, 0.0000000000000000, -0.0033685600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035961100000000 ] - [ -0.0125454400000000, -0.0125454400000000, 0.0036658900000000 ] - [ 0.0125454400000000, -0.0125454400000000, 0.0036658900000000 ] - [ 0.0000000000000000, -0.0010039900000000, -0.0033685600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020414700000000 ] - [ 0.0000891700000000, 0.0000000000000000, 0.0021914800000000 ] - [ -0.0000891700000000, 0.0000000000000000, 0.0021914800000000 ] - [ 0.0000000000000000, 0.0000891700000000, 0.0021914800000000 ] - [ 0.0000519800000000, 0.0000519800000000, 0.0022701800000000 ] - [ -0.0000519800000000, 0.0000519800000000, 0.0022701800000000 ] - [ 0.0000000000000000, -0.0000891700000000, 0.0021914800000000 ] - [ 0.0000519800000000, -0.0000519800000000, 0.0022701800000000 ] - [ -0.0000519800000000, -0.0000519800000000, 0.0022701800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004785500000000 ] - [ -0.0009085800000000, 0.0000000000000000, 0.0024626000000000 ] - [ 0.0009085800000000, 0.0000000000000000, 0.0024626000000000 ] - [ 0.0000000000000000, -0.0009085800000000, 0.0024626000000000 ] - [ -0.0004091300000000, -0.0004091300000000, 0.0025875000000000 ] - [ 0.0004091300000000, -0.0004091300000000, 0.0025875000000000 ] - [ 0.0000000000000000, 0.0009085800000000, 0.0024626000000000 ] - [ -0.0004091300000000, 0.0004091300000000, 0.0025875000000000 ] - [ 0.0004091300000000, 0.0004091300000000, 0.0025875000000000 ] - [ -0.0001541100000000, 0.0001541100000000, 0.0023839100000000 ] - [ 0.0001541100000000, 0.0001541100000000, 0.0023839100000000 ] - [ 0.0000000000000000, -0.0005789800000000, -0.0013573300000000 ] - [ 0.0005789800000000, 0.0000000000000000, -0.0013573300000000 ] - [ -0.0005789800000000, 0.0000000000000000, -0.0013573300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021503400000000 ] - [ -0.0001541100000000, -0.0001541100000000, 0.0023839100000000 ] - [ 0.0001541100000000, -0.0001541100000000, 0.0023839100000000 ] - [ 0.0000000000000000, 0.0005789800000000, -0.0013573300000000 ] - [ 0.0000582900000000, -0.0000582900000000, -0.0029356200000000 ] - [ -0.0000582900000000, -0.0000582900000000, -0.0029356200000000 ] - [ 0.0000000000000000, -0.0000157100000000, -0.0028380300000000 ] - [ 0.0000157100000000, 0.0000000000000000, -0.0028380300000000 ] - [ -0.0000157100000000, 0.0000000000000000, -0.0028380300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028055900000000 ] - [ 0.0000582900000000, 0.0000582900000000, -0.0029356200000000 ] - [ -0.0000582900000000, 0.0000582900000000, -0.0029356200000000 ] - [ 0.0000000000000000, 0.0000157100000000, -0.0028380300000000 ] - [ 0.0000000000000000, 0.0001229000000000, -0.0012076500000000 ] - [ 0.0000100400000000, 0.0000375300000000, -0.0010252900000000 ] - [ -0.0000100400000000, 0.0000375300000000, -0.0010252900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010140500000000 ] - [ -0.0000006600000000, 0.0000000000000000, -0.0009417400000000 ] - [ 0.0000006600000000, 0.0000000000000000, -0.0009417400000000 ] - [ 0.0000000000000000, -0.0001229000000000, -0.0012076500000000 ] - [ 0.0000100400000000, -0.0000375300000000, -0.0010252900000000 ] - [ -0.0000100400000000, -0.0000375300000000, -0.0010252900000000 ] - [ 0.0000000000000000, 0.0172244500000000, 0.0262661200000000 ] - [ -0.0022787800000000, -0.0017497600000000, 0.0030790000000000 ] - [ 0.0022787800000000, -0.0017497600000000, 0.0030790000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009368100000000 ] - [ -0.0006013900000000, 0.0000000000000000, 0.0016200900000000 ] - [ 0.0006013900000000, 0.0000000000000000, 0.0016200900000000 ] - [ 0.0000000000000000, -0.0172244500000000, 0.0262661200000000 ] - [ -0.0022787800000000, 0.0017497600000000, 0.0030790000000000 ] - [ 0.0022787800000000, 0.0017497600000000, 0.0030790000000000 ] - [ -0.0001229000000000, 0.0000000000000000, -0.0012076500000000 ] - [ 0.0001229000000000, 0.0000000000000000, -0.0012076500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010140500000000 ] - [ -0.0000375300000000, 0.0000100400000000, -0.0010252900000000 ] - [ 0.0000375300000000, 0.0000100400000000, -0.0010252900000000 ] - [ 0.0000000000000000, -0.0000006600000000, -0.0009417400000000 ] - [ -0.0000375300000000, -0.0000100400000000, -0.0010252900000000 ] - [ 0.0000375300000000, -0.0000100400000000, -0.0010252900000000 ] - [ 0.0000000000000000, 0.0000006600000000, -0.0009417400000000 ] - [ -0.0172244500000000, 0.0000000000000000, 0.0262661200000000 ] - [ 0.0172244500000000, 0.0000000000000000, 0.0262661200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009368100000000 ] - [ 0.0017497600000000, -0.0022787800000000, 0.0030790000000000 ] - [ -0.0017497600000000, -0.0022787800000000, 0.0030790000000000 ] - [ 0.0000000000000000, -0.0006013900000000, 0.0016200900000000 ] - [ 0.0017497600000000, 0.0022787800000000, 0.0030790000000000 ] - [ -0.0017497600000000, 0.0022787800000000, 0.0030790000000000 ] - [ 0.0000000000000000, 0.0006013900000000, 0.0016200900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1251317800000000 ] - [ -0.0032422500000000, 0.0000000000000000, 0.0102117100000000 ] - [ 0.0032422500000000, 0.0000000000000000, 0.0102117100000000 ] - [ 0.0000000000000000, -0.0032422500000000, 0.0102117100000000 ] - [ 0.0009946300000000, 0.0009946300000000, 0.0066844500000000 ] - [ -0.0009946300000000, 0.0009946300000000, 0.0066844500000000 ] - [ 0.0000000000000000, 0.0032422500000000, 0.0102117100000000 ] - [ 0.0009946300000000, -0.0009946300000000, 0.0066844500000000 ] - [ -0.0009946300000000, -0.0009946300000000, 0.0066844500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001482100000000 ] - [ -0.0001146500000000, 0.0000000000000000, 0.0005579600000000 ] - [ 0.0001146500000000, 0.0000000000000000, 0.0005579600000000 ] - [ 0.0000000000000000, -0.0001146500000000, 0.0005579600000000 ] - [ -0.0001241800000000, -0.0001241800000000, 0.0007109000000000 ] - [ 0.0001241800000000, -0.0001241800000000, 0.0007109000000000 ] - [ 0.0000000000000000, 0.0001146500000000, 0.0005579600000000 ] - [ -0.0001241800000000, 0.0001241800000000, 0.0007109000000000 ] - [ 0.0001241800000000, 0.0001241800000000, 0.0007109000000000 ] - [ -0.0003406900000000, 0.0003406900000000, -0.0035301700000000 ] - [ 0.0003406900000000, 0.0003406900000000, -0.0035301700000000 ] - [ 0.0000000000000000, 0.0002015900000000, -0.0032224100000000 ] - [ -0.0002015900000000, 0.0000000000000000, -0.0032224100000000 ] - [ 0.0002015900000000, 0.0000000000000000, -0.0032224100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031297100000000 ] - [ -0.0003406900000000, -0.0003406900000000, -0.0035301700000000 ] - [ 0.0003406900000000, -0.0003406900000000, -0.0035301700000000 ] - [ 0.0000000000000000, -0.0002015900000000, -0.0032224100000000 ] - [ 0.0124774300000000, -0.0124774300000000, -0.0076461000000000 ] - [ -0.0124774300000000, -0.0124774300000000, -0.0076461000000000 ] - [ 0.0000000000000000, -0.0010118900000000, -0.0005869200000000 ] - [ 0.0010118900000000, 0.0000000000000000, -0.0005869200000000 ] - [ -0.0010118900000000, 0.0000000000000000, -0.0005869200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003452300000000 ] - [ 0.0124774300000000, 0.0124774300000000, -0.0076461000000000 ] - [ -0.0124774300000000, 0.0124774300000000, -0.0076461000000000 ] - [ 0.0000000000000000, 0.0010118900000000, -0.0005869200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030237000000000 ] - [ -0.0000919600000000, 0.0000000000000000, 0.0028713600000000 ] - [ 0.0000919600000000, 0.0000000000000000, 0.0028713600000000 ] - [ 0.0000000000000000, -0.0000919600000000, 0.0028713600000000 ] - [ -0.0000535000000000, -0.0000535000000000, 0.0027930200000000 ] - [ 0.0000535000000000, -0.0000535000000000, 0.0027930200000000 ] - [ 0.0000000000000000, 0.0000919600000000, 0.0028713600000000 ] - [ -0.0000535000000000, 0.0000535000000000, 0.0027930200000000 ] - [ 0.0000535000000000, 0.0000535000000000, 0.0027930200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045164100000000 ] - [ 0.0009100900000000, 0.0000000000000000, 0.0026057900000000 ] - [ -0.0009100900000000, 0.0000000000000000, 0.0026057900000000 ] - [ 0.0000000000000000, 0.0009100900000000, 0.0026057900000000 ] - [ 0.0004122800000000, 0.0004122800000000, 0.0024750000000000 ] - [ -0.0004122800000000, 0.0004122800000000, 0.0024750000000000 ] - [ 0.0000000000000000, -0.0009100900000000, 0.0026057900000000 ] - [ 0.0004122800000000, -0.0004122800000000, 0.0024750000000000 ] - [ -0.0004122800000000, -0.0004122800000000, 0.0024750000000000 ] - [ 0.0001049300000000, -0.0001049300000000, -0.0074990700000000 ] - [ -0.0001049300000000, -0.0001049300000000, -0.0074990700000000 ] - [ 0.0000000000000000, 0.0005841000000000, -0.0037091300000000 ] - [ -0.0005841000000000, 0.0000000000000000, -0.0037091300000000 ] - [ 0.0005841000000000, 0.0000000000000000, -0.0037091300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029103900000000 ] - [ 0.0001049300000000, 0.0001049300000000, -0.0074990700000000 ] - [ -0.0001049300000000, 0.0001049300000000, -0.0074990700000000 ] - [ 0.0000000000000000, -0.0005841000000000, -0.0037091300000000 ] - [ -0.0000557700000000, 0.0000557700000000, -0.0021266700000000 ] - [ 0.0000557700000000, 0.0000557700000000, -0.0021266700000000 ] - [ 0.0000000000000000, 0.0000146300000000, -0.0022241700000000 ] - [ -0.0000146300000000, 0.0000000000000000, -0.0022241700000000 ] - [ 0.0000146300000000, 0.0000000000000000, -0.0022241700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022590500000000 ] - [ -0.0000557700000000, -0.0000557700000000, -0.0021266700000000 ] - [ 0.0000557700000000, -0.0000557700000000, -0.0021266700000000 ] - [ 0.0000000000000000, -0.0000146300000000, -0.0022241700000000 ] - [ 0.0000000000000000, -0.0001263600000000, 0.0012115600000000 ] - [ -0.0000126200000000, -0.0000397300000000, 0.0010287200000000 ] - [ 0.0000126200000000, -0.0000397300000000, 0.0010287200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010153600000000 ] - [ -0.0000008900000000, 0.0000000000000000, 0.0009431700000000 ] - [ 0.0000008900000000, 0.0000000000000000, 0.0009431700000000 ] - [ 0.0000000000000000, 0.0001263600000000, 0.0012115600000000 ] - [ -0.0000126200000000, 0.0000397300000000, 0.0010287200000000 ] - [ 0.0000126200000000, 0.0000397300000000, 0.0010287200000000 ] - [ 0.0000000000000000, -0.0162697500000000, -0.0258563300000000 ] - [ 0.0022925700000000, 0.0017698400000000, -0.0030922800000000 ] - [ -0.0022925700000000, 0.0017698400000000, -0.0030922800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009286900000000 ] - [ 0.0006053200000000, 0.0000000000000000, -0.0016240700000000 ] - [ -0.0006053200000000, 0.0000000000000000, -0.0016240700000000 ] - [ 0.0000000000000000, 0.0162697500000000, -0.0258563300000000 ] - [ 0.0022925700000000, -0.0017698400000000, -0.0030922800000000 ] - [ -0.0022925700000000, -0.0017698400000000, -0.0030922800000000 ] - [ 0.0001263600000000, 0.0000000000000000, 0.0012115600000000 ] - [ -0.0001263600000000, 0.0000000000000000, 0.0012115600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010153600000000 ] - [ 0.0000397300000000, -0.0000126200000000, 0.0010287200000000 ] - [ -0.0000397300000000, -0.0000126200000000, 0.0010287200000000 ] - [ 0.0000000000000000, -0.0000008900000000, 0.0009431700000000 ] - [ 0.0000397300000000, 0.0000126200000000, 0.0010287200000000 ] - [ -0.0000397300000000, 0.0000126200000000, 0.0010287200000000 ] - [ 0.0000000000000000, 0.0000008900000000, 0.0009431700000000 ] - [ 0.0162697500000000, 0.0000000000000000, -0.0258563300000000 ] - [ -0.0162697500000000, 0.0000000000000000, -0.0258563300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009286900000000 ] - [ -0.0017698400000000, 0.0022925700000000, -0.0030922800000000 ] - [ 0.0017698400000000, 0.0022925700000000, -0.0030922800000000 ] - [ 0.0000000000000000, 0.0006053200000000, -0.0016240700000000 ] - [ -0.0017698400000000, -0.0022925700000000, -0.0030922800000000 ] - [ 0.0017698400000000, -0.0022925700000000, -0.0030922800000000 ] - [ 0.0000000000000000, -0.0006053200000000, -0.0016240700000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002049500000000, 0.0000000000000000, 0.0019824300000000 ] - [ -0.0001185600000000, 0.0000000000000000, 0.0018877900000000 ] - [ -0.0001206100000000, 0.0000000000000000, 0.0020669000000000 ] - [ 0.0002086700000000, -0.0000061700000000, 0.0019776100000000 ] - [ -0.0001245200000000, -0.0000772000000000, 0.0019280100000000 ] - [ -0.0001304600000000, 0.0000793400000000, 0.0020307500000000 ] - [ 0.0002086700000000, 0.0000061700000000, 0.0019776100000000 ] - [ -0.0001245200000000, 0.0000772000000000, 0.0019280100000000 ] - [ -0.0001304600000000, -0.0000793400000000, 0.0020307500000000 ] - [ 0.0025605600000000, 0.0000000000000000, 0.0019688000000000 ] - [ -0.0013088400000000, 0.0000000000000000, 0.0028926700000000 ] - [ -0.0013228700000000, 0.0000000000000000, 0.0010743900000000 ] - [ 0.0012381000000000, 0.0000016900000000, 0.0019835900000000 ] - [ -0.0005910900000000, -0.0004184900000000, 0.0023964800000000 ] - [ -0.0005875900000000, 0.0004212000000000, 0.0015742600000000 ] - [ 0.0012381000000000, -0.0000016900000000, 0.0019835900000000 ] - [ -0.0005910900000000, 0.0004184900000000, 0.0023964800000000 ] - [ -0.0005875900000000, -0.0004212000000000, 0.0015742600000000 ] - [ 0.0019720500000000, 0.0009642400000000, -0.0021574700000000 ] - [ 0.0020817700000000, -0.0008734900000000, -0.0019015000000000 ] - [ -0.0021603200000000, -0.0000111800000000, -0.0019783800000000 ] - [ 0.0004410800000000, 0.0000000000000000, -0.0014073500000000 ] - [ 0.0004580700000000, 0.0000000000000000, -0.0025715200000000 ] - [ -0.0007178500000000, 0.0000000000000000, -0.0019829100000000 ] - [ 0.0019720500000000, -0.0009642400000000, -0.0021574700000000 ] - [ 0.0020817700000000, 0.0008734900000000, -0.0019015000000000 ] - [ -0.0021603200000000, 0.0000111800000000, -0.0019783800000000 ] - [ 0.0000442400000000, -0.0000094800000000, -0.0019214200000000 ] - [ 0.0000398400000000, 0.0000070400000000, -0.0020375000000000 ] - [ -0.0000858800000000, 0.0000013100000000, -0.0019791900000000 ] - [ 0.0000273300000000, 0.0000000000000000, -0.0019610200000000 ] - [ 0.0000358400000000, 0.0000000000000000, -0.0019926600000000 ] - [ -0.0000578600000000, 0.0000000000000000, -0.0019802600000000 ] - [ 0.0000442400000000, 0.0000094800000000, -0.0019214200000000 ] - [ 0.0000398400000000, -0.0000070400000000, -0.0020375000000000 ] - [ -0.0000858800000000, -0.0000013100000000, -0.0019791900000000 ] - [ -0.0274115000000000, 0.0000000000000000, 0.0027107500000000 ] - [ 0.0091591500000000, 0.0000000000000000, 0.0017686200000000 ] - [ 0.0089760100000000, 0.0000000000000000, 0.0032767600000000 ] - [ -0.0016387800000000, -0.0000197600000000, 0.0025338200000000 ] - [ 0.0001927900000000, 0.0001768200000000, 0.0025925500000000 ] - [ 0.0001942700000000, -0.0001772600000000, 0.0024702700000000 ] - [ -0.0016387800000000, 0.0000197600000000, 0.0025338200000000 ] - [ 0.0001927900000000, -0.0001768200000000, 0.0025925500000000 ] - [ 0.0001942700000000, 0.0001772600000000, 0.0024702700000000 ] - [ -0.0000161200000000, 0.0000000000000000, 0.0025305400000000 ] - [ 0.0000086600000000, 0.0000000000000000, 0.0025309100000000 ] - [ 0.0000093500000000, 0.0000000000000000, 0.0025300400000000 ] - [ -0.0000187900000000, -0.0000000500000000, 0.0025306400000000 ] - [ 0.0000113300000000, 0.0000016800000000, 0.0025295700000000 ] - [ 0.0000113400000000, -0.0000017800000000, 0.0025317400000000 ] - [ -0.0000187900000000, 0.0000000500000000, 0.0025306400000000 ] - [ 0.0000113300000000, -0.0000016800000000, 0.0025295700000000 ] - [ 0.0000113400000000, 0.0000017800000000, 0.0025317400000000 ] - [ 0.0002094900000000, -0.0002398800000000, -0.0029037800000000 ] - [ 0.0002114400000000, 0.0002429300000000, -0.0021512400000000 ] - [ 0.0000305800000000, 0.0000004800000000, -0.0025307300000000 ] - [ -0.0000187100000000, 0.0000000000000000, -0.0025306900000000 ] - [ -0.0000188700000000, 0.0000000000000000, -0.0025309500000000 ] - [ 0.0000302800000000, 0.0000000000000000, -0.0025309000000000 ] - [ 0.0002094900000000, 0.0002398800000000, -0.0029037800000000 ] - [ 0.0002114400000000, -0.0002429300000000, -0.0021512400000000 ] - [ 0.0000305800000000, -0.0000004800000000, -0.0025307300000000 ] - [ -0.0000965700000000, -0.0000606000000000, -0.0024220700000000 ] - [ -0.0000978600000000, 0.0000602500000000, -0.0026383000000000 ] - [ 0.0002185600000000, 0.0000003400000000, -0.0025303400000000 ] - [ -0.0000543500000000, 0.0000000000000000, -0.0024502700000000 ] - [ -0.0000558200000000, 0.0000000000000000, -0.0026118000000000 ] - [ 0.0001556100000000, 0.0000000000000000, -0.0025313300000000 ] - [ -0.0000965700000000, 0.0000606000000000, -0.0024220700000000 ] - [ -0.0000978600000000, -0.0000602500000000, -0.0026383000000000 ] - [ 0.0002185600000000, -0.0000003400000000, -0.0025303400000000 ] - [ -0.0025882000000000, -0.0000165900000000, 0.0000220400000000 ] - [ 0.0021421100000000, 0.0001496800000000, -0.0007567800000000 ] - [ 0.0021399200000000, -0.0001490500000000, 0.0007526700000000 ] - [ -0.0007489400000000, 0.0000000000000000, 0.0000011200000000 ] - [ 0.0002764200000000, 0.0000000000000000, 0.0000717700000000 ] - [ 0.0002796500000000, 0.0000000000000000, -0.0000716400000000 ] - [ -0.0025882000000000, 0.0000165900000000, 0.0000220400000000 ] - [ 0.0021421100000000, -0.0001496800000000, -0.0007567800000000 ] - [ 0.0021399200000000, 0.0001490500000000, 0.0007526700000000 ] - [ -0.0000797900000000, 0.0000008100000000, -0.0000000400000000 ] - [ 0.0000650900000000, 0.0000024300000000, 0.0000640800000000 ] - [ 0.0000644500000000, -0.0000027300000000, -0.0000635700000000 ] - [ -0.0000406200000000, 0.0000000000000000, -0.0000002300000000 ] - [ 0.0000157700000000, 0.0000000000000000, 0.0000167100000000 ] - [ 0.0000174700000000, 0.0000000000000000, -0.0000169200000000 ] - [ -0.0000797900000000, -0.0000008100000000, -0.0000000400000000 ] - [ 0.0000650900000000, -0.0000024300000000, 0.0000640800000000 ] - [ 0.0000644500000000, 0.0000027300000000, -0.0000635700000000 ] - [ 0.0015771000000000, 0.0000000000000000, 0.0049822900000000 ] - [ 0.0015693500000000, 0.0000000000000000, -0.0050031900000000 ] - [ 0.0012187600000000, 0.0000000000000000, -0.0000039300000000 ] - [ -0.0004661100000000, -0.0019425400000000, 0.0009258700000000 ] - [ -0.0004737700000000, 0.0019597500000000, -0.0009281300000000 ] - [ 0.0005480700000000, 0.0000030900000000, -0.0000008900000000 ] - [ -0.0004661100000000, 0.0019425400000000, 0.0009258700000000 ] - [ -0.0004737700000000, -0.0019597500000000, -0.0009281300000000 ] - [ 0.0005480700000000, -0.0000030900000000, -0.0000008900000000 ] - [ -0.0000357400000000, 0.0000000000000000, -0.0000413700000000 ] - [ -0.0000362000000000, 0.0000000000000000, 0.0000410400000000 ] - [ 0.0000632200000000, 0.0000000000000000, -0.0000004100000000 ] - [ -0.0000316100000000, -0.0000432400000000, -0.0000615000000000 ] - [ -0.0000314100000000, 0.0000442000000000, 0.0000615100000000 ] - [ 0.0000780600000000, 0.0000008900000000, 0.0000002500000000 ] - [ -0.0000316100000000, 0.0000432400000000, -0.0000615000000000 ] - [ -0.0000314100000000, -0.0000442000000000, 0.0000615100000000 ] - [ 0.0000780600000000, -0.0000008900000000, 0.0000002500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0014803400000000 ] - [ -0.0001865000000000, 0.0000000000000000, 0.0016284900000000 ] - [ 0.0001865000000000, 0.0000000000000000, 0.0016284900000000 ] - [ 0.0000000000000000, -0.0001865000000000, 0.0016284900000000 ] - [ -0.0002036500000000, -0.0002036500000000, 0.0017077000000000 ] - [ 0.0002036500000000, -0.0002036500000000, 0.0017077000000000 ] - [ 0.0000000000000000, 0.0001865000000000, 0.0016284900000000 ] - [ -0.0002036500000000, 0.0002036500000000, 0.0017077000000000 ] - [ 0.0002036500000000, 0.0002036500000000, 0.0017077000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000687900000000 ] - [ 0.0010881500000000, 0.0000000000000000, 0.0018915300000000 ] - [ -0.0010881500000000, 0.0000000000000000, 0.0018915300000000 ] - [ 0.0000000000000000, 0.0010881500000000, 0.0018915300000000 ] - [ 0.0003072300000000, 0.0003072300000000, 0.0020250100000000 ] - [ -0.0003072300000000, 0.0003072300000000, 0.0020250100000000 ] - [ 0.0000000000000000, -0.0010881500000000, 0.0018915300000000 ] - [ 0.0003072300000000, -0.0003072300000000, 0.0020250100000000 ] - [ -0.0003072300000000, -0.0003072300000000, 0.0020250100000000 ] - [ 0.0013296000000000, -0.0013296000000000, 0.0029432100000000 ] - [ -0.0013296000000000, -0.0013296000000000, 0.0029432100000000 ] - [ 0.0000000000000000, -0.0004513600000000, -0.0007944100000000 ] - [ 0.0004513600000000, 0.0000000000000000, -0.0007944100000000 ] - [ -0.0004513600000000, 0.0000000000000000, -0.0007944100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015929000000000 ] - [ 0.0013296000000000, 0.0013296000000000, 0.0029432100000000 ] - [ -0.0013296000000000, 0.0013296000000000, 0.0029432100000000 ] - [ 0.0000000000000000, 0.0004513600000000, -0.0007944100000000 ] - [ -0.0000065900000000, 0.0000065900000000, -0.0023795600000000 ] - [ 0.0000065900000000, 0.0000065900000000, -0.0023795600000000 ] - [ 0.0000000000000000, 0.0000061500000000, -0.0022789500000000 ] - [ -0.0000061500000000, 0.0000000000000000, -0.0022789500000000 ] - [ 0.0000061500000000, 0.0000000000000000, -0.0022789500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022475600000000 ] - [ -0.0000065900000000, -0.0000065900000000, -0.0023795600000000 ] - [ 0.0000065900000000, -0.0000065900000000, -0.0023795600000000 ] - [ 0.0000000000000000, -0.0000061500000000, -0.0022789500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0332167400000000 ] - [ 0.0007377000000000, 0.0000000000000000, 0.0015099300000000 ] - [ -0.0007377000000000, 0.0000000000000000, 0.0015099300000000 ] - [ 0.0000000000000000, 0.0007377000000000, 0.0015099300000000 ] - [ -0.0000619000000000, -0.0000619000000000, 0.0023461600000000 ] - [ 0.0000619000000000, -0.0000619000000000, 0.0023461600000000 ] - [ 0.0000000000000000, -0.0007377000000000, 0.0015099300000000 ] - [ -0.0000619000000000, 0.0000619000000000, 0.0023461600000000 ] - [ 0.0000619000000000, 0.0000619000000000, 0.0023461600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026215700000000 ] - [ 0.0000001300000000, 0.0000000000000000, 0.0026194300000000 ] - [ -0.0000001300000000, 0.0000000000000000, 0.0026194300000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0026194300000000 ] - [ 0.0000018900000000, 0.0000018900000000, 0.0026186500000000 ] - [ -0.0000018900000000, 0.0000018900000000, 0.0026186500000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0026194300000000 ] - [ 0.0000018900000000, -0.0000018900000000, 0.0026186500000000 ] - [ -0.0000018900000000, -0.0000018900000000, 0.0026186500000000 ] - [ -0.0003826700000000, 0.0003826700000000, -0.0019528800000000 ] - [ 0.0003826700000000, 0.0003826700000000, -0.0019528800000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0025055800000000 ] - [ -0.0000000600000000, 0.0000000000000000, -0.0025055800000000 ] - [ 0.0000000600000000, 0.0000000000000000, -0.0025055800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025366900000000 ] - [ -0.0003826700000000, -0.0003826700000000, -0.0019528800000000 ] - [ 0.0003826700000000, -0.0003826700000000, -0.0019528800000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0025055800000000 ] - [ 0.0001091400000000, -0.0001091400000000, -0.0023634200000000 ] - [ -0.0001091400000000, -0.0001091400000000, -0.0023634200000000 ] - [ 0.0000000000000000, -0.0000812100000000, -0.0024680000000000 ] - [ 0.0000812100000000, 0.0000000000000000, -0.0024680000000000 ] - [ -0.0000812100000000, 0.0000000000000000, -0.0024680000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025250900000000 ] - [ 0.0001091400000000, 0.0001091400000000, -0.0023634200000000 ] - [ -0.0001091400000000, 0.0001091400000000, -0.0023634200000000 ] - [ 0.0000000000000000, 0.0000812100000000, -0.0024680000000000 ] - [ 0.0000000000000000, -0.0039989300000000, 0.0045648400000000 ] - [ -0.0011169100000000, -0.0001023800000000, -0.0000005900000000 ] - [ 0.0011169100000000, -0.0001023800000000, -0.0000005900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009239100000000 ] - [ -0.0000217900000000, 0.0000000000000000, -0.0003089600000000 ] - [ 0.0000217900000000, 0.0000000000000000, -0.0003089600000000 ] - [ 0.0000000000000000, 0.0039989300000000, 0.0045648400000000 ] - [ -0.0011169100000000, 0.0001023800000000, -0.0000005900000000 ] - [ 0.0011169100000000, 0.0001023800000000, -0.0000005900000000 ] - [ 0.0000000000000000, 0.0000194700000000, 0.0002685700000000 ] - [ 0.0000839300000000, 0.0000118900000000, 0.0003018000000000 ] - [ -0.0000839300000000, 0.0000118900000000, 0.0003018000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002063200000000 ] - [ 0.0000210200000000, 0.0000000000000000, 0.0002060700000000 ] - [ -0.0000210200000000, 0.0000000000000000, 0.0002060700000000 ] - [ 0.0000000000000000, -0.0000194700000000, 0.0002685700000000 ] - [ 0.0000839300000000, -0.0000118900000000, 0.0003018000000000 ] - [ -0.0000839300000000, -0.0000118900000000, 0.0003018000000000 ] - [ 0.0039989300000000, 0.0000000000000000, 0.0045648400000000 ] - [ -0.0039989300000000, 0.0000000000000000, 0.0045648400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009239100000000 ] - [ 0.0001023800000000, -0.0011169100000000, -0.0000005900000000 ] - [ -0.0001023800000000, -0.0011169100000000, -0.0000005900000000 ] - [ 0.0000000000000000, -0.0000217900000000, -0.0003089600000000 ] - [ 0.0001023800000000, 0.0011169100000000, -0.0000005900000000 ] - [ -0.0001023800000000, 0.0011169100000000, -0.0000005900000000 ] - [ 0.0000000000000000, 0.0000217900000000, -0.0003089600000000 ] - [ -0.0000194700000000, 0.0000000000000000, 0.0002685700000000 ] - [ 0.0000194700000000, 0.0000000000000000, 0.0002685700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002063200000000 ] - [ -0.0000118900000000, 0.0000839300000000, 0.0003018000000000 ] - [ 0.0000118900000000, 0.0000839300000000, 0.0003018000000000 ] - [ 0.0000000000000000, 0.0000210200000000, 0.0002060700000000 ] - [ -0.0000118900000000, -0.0000839300000000, 0.0003018000000000 ] - [ 0.0000118900000000, -0.0000839300000000, 0.0003018000000000 ] - [ 0.0000000000000000, -0.0000210200000000, 0.0002060700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0024813800000000 ] - [ 0.0001736900000000, 0.0000000000000000, 0.0023221400000000 ] - [ -0.0001736900000000, 0.0000000000000000, 0.0023221400000000 ] - [ 0.0000000000000000, 0.0001736900000000, 0.0023221400000000 ] - [ 0.0001969900000000, 0.0001969900000000, 0.0022422100000000 ] - [ -0.0001969900000000, 0.0001969900000000, 0.0022422100000000 ] - [ 0.0000000000000000, -0.0001736900000000, 0.0023221400000000 ] - [ 0.0001969900000000, -0.0001969900000000, 0.0022422100000000 ] - [ -0.0001969900000000, -0.0001969900000000, 0.0022422100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039755900000000 ] - [ -0.0010820800000000, 0.0000000000000000, 0.0020516300000000 ] - [ 0.0010820800000000, 0.0000000000000000, 0.0020516300000000 ] - [ 0.0000000000000000, -0.0010820800000000, 0.0020516300000000 ] - [ -0.0003030900000000, -0.0003030900000000, 0.0019317100000000 ] - [ 0.0003030900000000, -0.0003030900000000, 0.0019317100000000 ] - [ 0.0000000000000000, 0.0010820800000000, 0.0020516300000000 ] - [ -0.0003030900000000, 0.0003030900000000, 0.0019317100000000 ] - [ 0.0003030900000000, 0.0003030900000000, 0.0019317100000000 ] - [ -0.0014416800000000, 0.0014416800000000, -0.0069539500000000 ] - [ 0.0014416800000000, 0.0014416800000000, -0.0069539500000000 ] - [ 0.0000000000000000, 0.0004556600000000, -0.0031624300000000 ] - [ -0.0004556600000000, 0.0000000000000000, -0.0031624300000000 ] - [ 0.0004556600000000, 0.0000000000000000, -0.0031624300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023690900000000 ] - [ -0.0014416800000000, -0.0014416800000000, -0.0069539500000000 ] - [ 0.0014416800000000, -0.0014416800000000, -0.0069539500000000 ] - [ 0.0000000000000000, -0.0004556600000000, -0.0031624300000000 ] - [ 0.0000105300000000, -0.0000105300000000, -0.0015876600000000 ] - [ -0.0000105300000000, -0.0000105300000000, -0.0015876600000000 ] - [ 0.0000000000000000, -0.0000045300000000, -0.0016748200000000 ] - [ 0.0000045300000000, 0.0000000000000000, -0.0016748200000000 ] - [ -0.0000045300000000, 0.0000000000000000, -0.0016748200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017064500000000 ] - [ 0.0000105300000000, 0.0000105300000000, -0.0015876600000000 ] - [ -0.0000105300000000, 0.0000105300000000, -0.0015876600000000 ] - [ 0.0000000000000000, 0.0000045300000000, -0.0016748200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0387639900000000 ] - [ -0.0007705500000000, 0.0000000000000000, 0.0035504800000000 ] - [ 0.0007705500000000, 0.0000000000000000, 0.0035504800000000 ] - [ 0.0000000000000000, -0.0007705500000000, 0.0035504800000000 ] - [ 0.0000597700000000, 0.0000597700000000, 0.0027193500000000 ] - [ -0.0000597700000000, 0.0000597700000000, 0.0027193500000000 ] - [ 0.0000000000000000, 0.0007705500000000, 0.0035504800000000 ] - [ 0.0000597700000000, -0.0000597700000000, 0.0027193500000000 ] - [ -0.0000597700000000, -0.0000597700000000, 0.0027193500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024491800000000 ] - [ 0.0000007800000000, 0.0000000000000000, 0.0024488900000000 ] - [ -0.0000007800000000, 0.0000000000000000, 0.0024488900000000 ] - [ 0.0000000000000000, 0.0000007800000000, 0.0024488900000000 ] - [ -0.0000008000000000, -0.0000008000000000, 0.0024486300000000 ] - [ 0.0000008000000000, -0.0000008000000000, 0.0024486300000000 ] - [ 0.0000000000000000, -0.0000007800000000, 0.0024488900000000 ] - [ -0.0000008000000000, 0.0000008000000000, 0.0024486300000000 ] - [ 0.0000008000000000, 0.0000008000000000, 0.0024486300000000 ] - [ 0.0003696300000000, -0.0003696300000000, -0.0030969800000000 ] - [ -0.0003696300000000, -0.0003696300000000, -0.0030969800000000 ] - [ 0.0000000000000000, 0.0000005800000000, -0.0025611800000000 ] - [ -0.0000005800000000, 0.0000000000000000, -0.0025611800000000 ] - [ 0.0000005800000000, 0.0000000000000000, -0.0025611800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025313100000000 ] - [ 0.0003696300000000, 0.0003696300000000, -0.0030969800000000 ] - [ -0.0003696300000000, 0.0003696300000000, -0.0030969800000000 ] - [ 0.0000000000000000, -0.0000005800000000, -0.0025611800000000 ] - [ -0.0001073100000000, 0.0001073100000000, -0.0027013400000000 ] - [ 0.0001073100000000, 0.0001073100000000, -0.0027013400000000 ] - [ 0.0000000000000000, 0.0000804100000000, -0.0025973500000000 ] - [ -0.0000804100000000, 0.0000000000000000, -0.0025973500000000 ] - [ 0.0000804100000000, 0.0000000000000000, -0.0025973500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025426200000000 ] - [ -0.0001073100000000, -0.0001073100000000, -0.0027013400000000 ] - [ 0.0001073100000000, -0.0001073100000000, -0.0027013400000000 ] - [ 0.0000000000000000, -0.0000804100000000, -0.0025973500000000 ] - [ 0.0000000000000000, 0.0040590900000000, -0.0046250400000000 ] - [ 0.0011114200000000, 0.0001040200000000, 0.0000053100000000 ] - [ -0.0011114200000000, 0.0001040200000000, 0.0000053100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009215500000000 ] - [ 0.0000217900000000, 0.0000000000000000, 0.0003090300000000 ] - [ -0.0000217900000000, 0.0000000000000000, 0.0003090300000000 ] - [ 0.0000000000000000, -0.0040590900000000, -0.0046250400000000 ] - [ 0.0011114200000000, -0.0001040200000000, 0.0000053100000000 ] - [ -0.0011114200000000, -0.0001040200000000, 0.0000053100000000 ] - [ 0.0000000000000000, -0.0000202900000000, -0.0002650400000000 ] - [ -0.0000850700000000, -0.0000106500000000, -0.0002978000000000 ] - [ 0.0000850700000000, -0.0000106500000000, -0.0002978000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002033600000000 ] - [ -0.0000220500000000, 0.0000000000000000, -0.0002025800000000 ] - [ 0.0000220500000000, 0.0000000000000000, -0.0002025800000000 ] - [ 0.0000000000000000, 0.0000202900000000, -0.0002650400000000 ] - [ -0.0000850700000000, 0.0000106500000000, -0.0002978000000000 ] - [ 0.0000850700000000, 0.0000106500000000, -0.0002978000000000 ] - [ -0.0040590900000000, 0.0000000000000000, -0.0046250400000000 ] - [ 0.0040590900000000, 0.0000000000000000, -0.0046250400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009215500000000 ] - [ -0.0001040200000000, 0.0011114200000000, 0.0000053100000000 ] - [ 0.0001040200000000, 0.0011114200000000, 0.0000053100000000 ] - [ 0.0000000000000000, 0.0000217900000000, 0.0003090300000000 ] - [ -0.0001040200000000, -0.0011114200000000, 0.0000053100000000 ] - [ 0.0001040200000000, -0.0011114200000000, 0.0000053100000000 ] - [ 0.0000000000000000, -0.0000217900000000, 0.0003090300000000 ] - [ 0.0000202900000000, 0.0000000000000000, -0.0002650400000000 ] - [ -0.0000202900000000, 0.0000000000000000, -0.0002650400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002033600000000 ] - [ 0.0000106500000000, -0.0000850700000000, -0.0002978000000000 ] - [ -0.0000106500000000, -0.0000850700000000, -0.0002978000000000 ] - [ 0.0000000000000000, -0.0000220500000000, -0.0002025800000000 ] - [ 0.0000106500000000, 0.0000850700000000, -0.0002978000000000 ] - [ -0.0000106500000000, 0.0000850700000000, -0.0002978000000000 ] - [ 0.0000000000000000, 0.0000220500000000, -0.0002025800000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001731200000000, 0.0000001700000000, 0.0019670900000000 ] - [ -0.0000835600000000, 0.0000188500000000, 0.0019571200000000 ] - [ -0.0000883300000000, -0.0000128900000000, 0.0019796100000000 ] - [ 0.0001731200000000, -0.0000001700000000, 0.0019670900000000 ] - [ -0.0000835600000000, -0.0000188500000000, 0.0019571200000000 ] - [ -0.0000883300000000, 0.0000128900000000, 0.0019796100000000 ] - [ 0.0001497900000000, 0.0000000000000000, 0.0019687100000000 ] - [ -0.0000815300000000, 0.0000000000000000, 0.0019675800000000 ] - [ -0.0000840300000000, 0.0000000000000000, 0.0019658000000000 ] - [ 0.0189616600000000, -0.0000222500000000, 0.0020214600000000 ] - [ -0.0053698100000000, 0.0020153900000000, 0.0042759800000000 ] - [ -0.0053807000000000, -0.0020015700000000, -0.0002998400000000 ] - [ 0.0189616600000000, 0.0000222500000000, 0.0020214600000000 ] - [ -0.0053698100000000, -0.0020153900000000, 0.0042759800000000 ] - [ -0.0053807000000000, 0.0020015700000000, -0.0002998400000000 ] - [ 0.0016982700000000, 0.0000000000000000, 0.0019747400000000 ] - [ -0.0008214300000000, 0.0000000000000000, 0.0025849700000000 ] - [ -0.0008335300000000, 0.0000000000000000, 0.0013761300000000 ] - [ 0.0277248100000000, 0.0000000000000000, -0.0179790300000000 ] - [ 0.0298114100000000, 0.0000000000000000, 0.0155292700000000 ] - [ -0.0068354200000000, 0.0000000000000000, -0.0019682900000000 ] - [ 0.0018015800000000, 0.0041943100000000, -0.0002027400000000 ] - [ 0.0018353800000000, -0.0042079300000000, -0.0037243400000000 ] - [ -0.0029601700000000, -0.0000071000000000, -0.0019617700000000 ] - [ 0.0018015800000000, -0.0041943100000000, -0.0002027400000000 ] - [ 0.0018353800000000, 0.0042079300000000, -0.0037243400000000 ] - [ -0.0029601700000000, 0.0000071000000000, -0.0019617700000000 ] - [ 0.0001385400000000, 0.0000000000000000, -0.0020979500000000 ] - [ 0.0001440400000000, 0.0000000000000000, -0.0018490400000000 ] - [ -0.0002837800000000, 0.0000000000000000, -0.0019777300000000 ] - [ 0.0001175700000000, 0.0000264900000000, -0.0020110900000000 ] - [ 0.0001163800000000, -0.0000241600000000, -0.0019346700000000 ] - [ -0.0002488900000000, -0.0000003900000000, -0.0019745800000000 ] - [ 0.0001175700000000, -0.0000264900000000, -0.0020110900000000 ] - [ 0.0001163800000000, 0.0000241600000000, -0.0019346700000000 ] - [ -0.0002488900000000, 0.0000003900000000, -0.0019745800000000 ] - [ -0.0025902500000000, 0.0000077700000000, 0.0025174600000000 ] - [ 0.0021527200000000, -0.0019648800000000, 0.0036532800000000 ] - [ 0.0021342300000000, 0.0019384600000000, 0.0014237700000000 ] - [ -0.0025902500000000, -0.0000077700000000, 0.0025174600000000 ] - [ 0.0021527200000000, 0.0019648800000000, 0.0036532800000000 ] - [ 0.0021342300000000, -0.0019384600000000, 0.0014237700000000 ] - [ -0.0007477900000000, 0.0000000000000000, 0.0025359600000000 ] - [ 0.0002783000000000, 0.0000000000000000, 0.0025568700000000 ] - [ 0.0002782000000000, 0.0000000000000000, 0.0025134400000000 ] - [ -0.0000810600000000, -0.0000000300000000, 0.0025372700000000 ] - [ 0.0000648600000000, -0.0000435000000000, 0.0024547600000000 ] - [ 0.0000672100000000, 0.0000430200000000, 0.0026212600000000 ] - [ -0.0000810600000000, 0.0000000300000000, 0.0025372700000000 ] - [ 0.0000648600000000, 0.0000435000000000, 0.0024547600000000 ] - [ 0.0000672100000000, -0.0000430200000000, 0.0026212600000000 ] - [ -0.0000388900000000, 0.0000000000000000, 0.0025365500000000 ] - [ 0.0000163000000000, 0.0000000000000000, 0.0025165100000000 ] - [ 0.0000170200000000, 0.0000000000000000, 0.0025586800000000 ] - [ -0.0000340300000000, 0.0000000000000000, -0.0025546100000000 ] - [ -0.0000358600000000, 0.0000000000000000, -0.0025159600000000 ] - [ 0.0000623500000000, 0.0000000000000000, -0.0025370300000000 ] - [ -0.0000308400000000, -0.0000021700000000, -0.0025472200000000 ] - [ -0.0000319300000000, 0.0000025000000000, -0.0025248000000000 ] - [ 0.0000779900000000, 0.0000015100000000, -0.0025366100000000 ] - [ -0.0000308400000000, 0.0000021700000000, -0.0025472200000000 ] - [ -0.0000319300000000, -0.0000025000000000, -0.0025248000000000 ] - [ 0.0000779900000000, -0.0000015100000000, -0.0025366100000000 ] - [ 0.0015847500000000, 0.0000000000000000, 0.0014906200000000 ] - [ 0.0015607800000000, 0.0000000000000000, -0.0065669100000000 ] - [ 0.0012201400000000, 0.0000000000000000, -0.0025383500000000 ] - [ -0.0004612400000000, -0.0001567700000000, -0.0024320800000000 ] - [ -0.0004778500000000, 0.0001445000000000, -0.0026384500000000 ] - [ 0.0005484400000000, 0.0000018300000000, -0.0025378100000000 ] - [ -0.0004612400000000, 0.0001567700000000, -0.0024320800000000 ] - [ -0.0004778500000000, -0.0001445000000000, -0.0026384500000000 ] - [ 0.0005484400000000, -0.0000018300000000, -0.0025378100000000 ] - [ -0.1356424500000000, 0.0000000000000000, -0.0014337300000000 ] - [ 0.0077710400000000, 0.0000000000000000, -0.0038496500000000 ] - [ 0.0077302300000000, 0.0000000000000000, 0.0037883300000000 ] - [ -0.0027773000000000, -0.0000226300000000, -0.0000286700000000 ] - [ 0.0018421100000000, 0.0016778100000000, 0.0001760000000000 ] - [ 0.0018461600000000, -0.0016678900000000, -0.0001860900000000 ] - [ -0.0027773000000000, 0.0000226300000000, -0.0000286700000000 ] - [ 0.0018421100000000, -0.0016778100000000, 0.0001760000000000 ] - [ 0.0018461600000000, 0.0016678900000000, -0.0001860900000000 ] - [ -0.0001031300000000, 0.0000000000000000, 0.0000021100000000 ] - [ 0.0000497700000000, 0.0000000000000000, -0.0000542000000000 ] - [ 0.0000522700000000, 0.0000000000000000, 0.0000590900000000 ] - [ -0.0000722900000000, 0.0000000400000000, 0.0000020500000000 ] - [ 0.0000423400000000, 0.0000367900000000, -0.0000600600000000 ] - [ 0.0000438000000000, -0.0000362900000000, 0.0000649300000000 ] - [ -0.0000722900000000, -0.0000000400000000, 0.0000020500000000 ] - [ 0.0000423400000000, -0.0000367900000000, -0.0000600600000000 ] - [ 0.0000438000000000, 0.0000362900000000, 0.0000649300000000 ] - [ 0.0090810400000000, 0.0173191300000000, 0.0021306100000000 ] - [ 0.0091123200000000, -0.0175448700000000, -0.0021771900000000 ] - [ 0.0032008900000000, -0.0000054100000000, -0.0000069500000000 ] - [ 0.0090810400000000, -0.0173191300000000, 0.0021306100000000 ] - [ 0.0091123200000000, 0.0175448700000000, -0.0021771900000000 ] - [ 0.0032008900000000, 0.0000054100000000, -0.0000069500000000 ] - [ -0.0006030700000000, 0.0000000000000000, 0.0007558100000000 ] - [ -0.0006155900000000, 0.0000000000000000, -0.0007688800000000 ] - [ 0.0013187700000000, 0.0000000000000000, -0.0000061700000000 ] - [ -0.0000518300000000, 0.0000151200000000, -0.0000091100000000 ] - [ -0.0000526900000000, -0.0000158600000000, 0.0000135700000000 ] - [ 0.0001101500000000, -0.0000007200000000, 0.0000026100000000 ] - [ -0.0000518300000000, -0.0000151200000000, -0.0000091100000000 ] - [ -0.0000526900000000, 0.0000158600000000, 0.0000135700000000 ] - [ 0.0001101500000000, 0.0000007200000000, 0.0000026100000000 ] - [ -0.0000194200000000, 0.0000000000000000, -0.0000135100000000 ] - [ -0.0000204000000000, 0.0000000000000000, 0.0000175000000000 ] - [ 0.0000511300000000, 0.0000000000000000, 0.0000028500000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000478800000000, 0.0007645400000000 ] - [ -0.0001934700000000, 0.0000488300000000, 0.0009471500000000 ] - [ 0.0001934700000000, 0.0000488300000000, 0.0009471500000000 ] - [ 0.0000000000000000, -0.0000478800000000, 0.0007645400000000 ] - [ -0.0001934700000000, -0.0000488300000000, 0.0009471500000000 ] - [ 0.0001934700000000, -0.0000488300000000, 0.0009471500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009596600000000 ] - [ -0.0002138500000000, 0.0000000000000000, 0.0010289700000000 ] - [ 0.0002138500000000, 0.0000000000000000, 0.0010289700000000 ] - [ 0.0000000000000000, 0.0112429600000000, 0.0278772300000000 ] - [ 0.0016285100000000, 0.0003171800000000, 0.0050544200000000 ] - [ -0.0016285100000000, 0.0003171800000000, 0.0050544200000000 ] - [ 0.0000000000000000, -0.0112429600000000, 0.0278772300000000 ] - [ 0.0016285100000000, -0.0003171800000000, 0.0050544200000000 ] - [ -0.0016285100000000, -0.0003171800000000, 0.0050544200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029146500000000 ] - [ 0.0008759700000000, 0.0000000000000000, 0.0036037700000000 ] - [ -0.0008759700000000, 0.0000000000000000, 0.0036037700000000 ] - [ -0.0120029000000000, 0.0000000000000000, 0.0242417400000000 ] - [ 0.0120029000000000, 0.0000000000000000, 0.0242417400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010488900000000 ] - [ -0.0003001900000000, -0.0016012800000000, 0.0011169400000000 ] - [ 0.0003001900000000, -0.0016012800000000, 0.0011169400000000 ] - [ 0.0000000000000000, -0.0008618500000000, -0.0003587900000000 ] - [ -0.0003001900000000, 0.0016012800000000, 0.0011169400000000 ] - [ 0.0003001900000000, 0.0016012800000000, 0.0011169400000000 ] - [ 0.0000000000000000, 0.0008618500000000, -0.0003587900000000 ] - [ -0.0000534900000000, 0.0000000000000000, -0.0031846500000000 ] - [ 0.0000534900000000, 0.0000000000000000, -0.0031846500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029913100000000 ] - [ -0.0000387900000000, 0.0001901500000000, -0.0029998100000000 ] - [ 0.0000387900000000, 0.0001901500000000, -0.0029998100000000 ] - [ 0.0000000000000000, 0.0002159100000000, -0.0029125700000000 ] - [ -0.0000387900000000, -0.0001901500000000, -0.0029998100000000 ] - [ 0.0000387900000000, -0.0001901500000000, -0.0029998100000000 ] - [ 0.0000000000000000, -0.0002159100000000, -0.0029125700000000 ] - [ 0.0000000000000000, -0.0050239800000000, 0.0071426600000000 ] - [ 0.0007525700000000, -0.0009249500000000, 0.0025137100000000 ] - [ -0.0007525700000000, -0.0009249500000000, 0.0025137100000000 ] - [ 0.0000000000000000, 0.0050239800000000, 0.0071426600000000 ] - [ 0.0007525700000000, 0.0009249500000000, 0.0025137100000000 ] - [ -0.0007525700000000, 0.0009249500000000, 0.0025137100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015937100000000 ] - [ -0.0000721800000000, 0.0000000000000000, 0.0022093100000000 ] - [ 0.0000721800000000, 0.0000000000000000, 0.0022093100000000 ] - [ 0.0000000000000000, 0.0000403500000000, 0.0027851200000000 ] - [ -0.0000636400000000, 0.0000611500000000, 0.0028176000000000 ] - [ 0.0000636400000000, 0.0000611500000000, 0.0028176000000000 ] - [ 0.0000000000000000, -0.0000403500000000, 0.0027851200000000 ] - [ -0.0000636400000000, -0.0000611500000000, 0.0028176000000000 ] - [ 0.0000636400000000, -0.0000611500000000, 0.0028176000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027232300000000 ] - [ -0.0000168600000000, 0.0000000000000000, 0.0027226100000000 ] - [ 0.0000168600000000, 0.0000000000000000, 0.0027226100000000 ] - [ -0.0000413500000000, 0.0000000000000000, -0.0022520800000000 ] - [ 0.0000413500000000, 0.0000000000000000, -0.0022520800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023141000000000 ] - [ -0.0000616800000000, 0.0000637000000000, -0.0022187100000000 ] - [ 0.0000616800000000, 0.0000637000000000, -0.0022187100000000 ] - [ 0.0000000000000000, 0.0000171400000000, -0.0023146800000000 ] - [ -0.0000616800000000, -0.0000637000000000, -0.0022187100000000 ] - [ 0.0000616800000000, -0.0000637000000000, -0.0022187100000000 ] - [ 0.0000000000000000, -0.0000171400000000, -0.0023146800000000 ] - [ 0.0049613500000000, 0.0000000000000000, 0.0020471900000000 ] - [ -0.0049613500000000, 0.0000000000000000, 0.0020471900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034403200000000 ] - [ 0.0009285000000000, -0.0007570300000000, -0.0025201300000000 ] - [ -0.0009285000000000, -0.0007570300000000, -0.0025201300000000 ] - [ 0.0000000000000000, 0.0000720100000000, -0.0028288100000000 ] - [ 0.0009285000000000, 0.0007570300000000, -0.0025201300000000 ] - [ -0.0009285000000000, 0.0007570300000000, -0.0025201300000000 ] - [ 0.0000000000000000, -0.0000720100000000, -0.0028288100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0898079600000000 ] - [ 0.0038297400000000, 0.0000000000000000, -0.0060877400000000 ] - [ -0.0038297400000000, 0.0000000000000000, -0.0060877400000000 ] - [ 0.0000000000000000, -0.0038076200000000, -0.0060547600000000 ] - [ -0.0001844200000000, 0.0001772900000000, -0.0010966500000000 ] - [ 0.0001844200000000, 0.0001772900000000, -0.0010966500000000 ] - [ 0.0000000000000000, 0.0038076200000000, -0.0060547600000000 ] - [ -0.0001844200000000, -0.0001772900000000, -0.0010966500000000 ] - [ 0.0001844200000000, -0.0001772900000000, -0.0010966500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008568200000000 ] - [ 0.0000576900000000, 0.0000000000000000, 0.0007905700000000 ] - [ -0.0000576900000000, 0.0000000000000000, 0.0007905700000000 ] - [ 0.0000000000000000, -0.0000568400000000, 0.0007919600000000 ] - [ 0.0000627300000000, -0.0000620700000000, 0.0007643200000000 ] - [ -0.0000627300000000, -0.0000620700000000, 0.0007643200000000 ] - [ 0.0000000000000000, 0.0000568400000000, 0.0007919600000000 ] - [ 0.0000627300000000, 0.0000620700000000, 0.0007643200000000 ] - [ -0.0000627300000000, 0.0000620700000000, 0.0007643200000000 ] - [ 0.0021965900000000, -0.0021113700000000, -0.0068298300000000 ] - [ -0.0021965900000000, -0.0021113700000000, -0.0068298300000000 ] - [ 0.0000000000000000, -0.0007633900000000, -0.0014246800000000 ] - [ 0.0021965900000000, 0.0021113700000000, -0.0068298300000000 ] - [ -0.0021965900000000, 0.0021113700000000, -0.0068298300000000 ] - [ 0.0000000000000000, 0.0007633900000000, -0.0014246800000000 ] - [ 0.0007620200000000, 0.0000000000000000, -0.0014220300000000 ] - [ -0.0007620200000000, 0.0000000000000000, -0.0014220300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010608600000000 ] - [ -0.0000113200000000, 0.0000106300000000, 0.0008152600000000 ] - [ 0.0000113200000000, 0.0000106300000000, 0.0008152600000000 ] - [ 0.0000000000000000, 0.0000156100000000, 0.0007776800000000 ] - [ -0.0000113200000000, -0.0000106300000000, 0.0008152600000000 ] - [ 0.0000113200000000, -0.0000106300000000, 0.0008152600000000 ] - [ 0.0000000000000000, -0.0000156100000000, 0.0007776800000000 ] - [ -0.0000157800000000, 0.0000000000000000, 0.0007783700000000 ] - [ 0.0000157800000000, 0.0000000000000000, 0.0007783700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007164100000000 ]