# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/92cf63ca-ede2-4b3c-b731-f8e0aedafb93/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 SmCuO2 / R-3m (166) / materials id 13695](https://mdr.nims.go.jp/datasets/b9e77255-8410-4b0c-a640-c8edcf168bbc) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.818772596666668, 1.050068846666666, 5.637899509999994 ] # a - [ -1.818772593333331, 1.050068846666666, 5.637899509999994 ] # b - [ -0.000000003333331, -2.100137693333334, 5.637899509999994 ] # c points: - symbol: O # 1 coordinates: [ 0.893767690000000, 0.893767680000001, 0.893767690000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.106232310000000, 0.106232310000000, 0.106232310000000 ] mass: 15.999400 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Sm # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.274910674030692, 0.158719751316828, 0.059123674116947 ] # a* - [ -0.274910674030692, 0.158719752189504, 0.059123674116947 ] # b* - [ 0.000000000000000, -0.317439503506332, 0.059123674116947 ] # c*unit_cell: lattice: - [ 3.637545190000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.818772590000000, 3.150206540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.913698530000001 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.227101020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.106232310000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.560434360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.439565640000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.893767690000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.772898980000000 ] mass: 15.999400 reduced_to: 2 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 7 - symbol: Sm # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 150.360000 reduced_to: 10 - symbol: Sm # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 10 - symbol: Sm # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 150.360000 reduced_to: 10supercell: lattice: - [ 10.912635569999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.456317770000000, 9.450619620000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.913698530000001 ] # c points: - symbol: O # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.227101020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.227101020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.227101020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.227101020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.227101020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.227101020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.227101020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.227101020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.227101020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.106232310000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.106232310000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.106232310000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.106232310000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.106232310000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.106232310000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.106232310000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.106232310000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.106232310000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.560434360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.560434360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.560434360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.560434360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.560434360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.560434360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.560434360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.560434360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.560434360000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.439565640000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.439565640000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.439565640000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.439565640000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.439565640000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.439565640000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.439565640000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.439565640000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.439565640000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.893767690000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.893767690000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.893767690000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.893767690000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.893767690000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.893767690000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.893767690000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.893767690000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.893767690000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.772898980000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.772898980000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.772898980000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.772898980000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.772898980000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.772898980000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.772898980000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.772898980000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.772898980000000 ] mass: 15.999400 reduced_to: 10 - symbol: Cu # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Sm # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 150.360000 reduced_to: 82born_effective_charge:- # 1 (O) - [ -2.157152100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.157152100000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.384329210000000 ]- # 2 (O) - [ -2.157152100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.157152100000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.384329210000000 ]- # 3 (Cu) - [ -0.180734350000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.180734350000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.299499780000000 ]- # 4 (Sm) - [ 4.495038550000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.495038550000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.469158640000000 ]dielectric_constant: - [ 5.263247080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.263247080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.659552380000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0749596800000000, -0.0007625200000000, 0.0012648500000000 ] - [ 0.0055838000000000, -0.0013226700000000, 0.0010476700000000 ] - [ 0.0055160400000000, 0.0013014100000000, -0.0010648800000000 ] - [ -0.0002045400000000, -0.0046182100000000, -0.0011851200000000 ] - [ -0.0002100400000000, 0.0046531000000000, 0.0011816100000000 ] - [ 0.0010497000000000, 0.0000065100000000, -0.0000155500000000 ] - [ -0.0002225500000000, -0.0020099200000000, -0.0001477200000000 ] - [ 0.0010505000000000, -0.0000014400000000, -0.0000142800000000 ] - [ -0.0001926600000000, 0.0020120600000000, 0.0001104800000000 ] - [ 0.0023076300000000, 0.0058207000000000, 0.0080352700000000 ] - [ 0.0022916200000000, -0.0058975500000000, -0.0080577300000000 ] - [ 0.0015314400000000, -0.0000050500000000, 0.0000207100000000 ] - [ 0.0110282600000000, -0.0056575000000000, 0.0044651900000000 ] - [ -0.0078487600000000, 0.0000116300000000, 0.0000304000000000 ] - [ 0.0111337500000000, 0.0057142300000000, -0.0044548800000000 ] - [ 0.0012324800000000, 0.0000505600000000, 0.0000411200000000 ] - [ -0.0001856600000000, -0.0009904300000000, 0.0000253000000000 ] - [ -0.0001814300000000, 0.0009901800000000, 0.0000161800000000 ] - [ -0.0002218500000000, 0.0000718700000000, -0.0000046200000000 ] - [ -0.0002290400000000, -0.0000772000000000, -0.0000520400000000 ] - [ 0.0002060600000000, -0.0000002200000000, -0.0000227700000000 ] - [ 0.0000366900000000, -0.0000982400000000, -0.0000861000000000 ] - [ -0.0000883500000000, -0.0000038200000000, -0.0000261700000000 ] - [ 0.0000372800000000, 0.0000981900000000, 0.0000354200000000 ] - [ -0.0000974100000000, 0.0000028700000000, -0.0000299200000000 ] - [ -0.0000186400000000, -0.0000408600000000, -0.0000884100000000 ] - [ -0.0000105800000000, 0.0000430900000000, 0.0000353300000000 ] - [ -0.0043082600000000, 0.0000058900000000, -0.0000163100000000 ] - [ -0.0001590800000000, -0.0000455300000000, 0.0006217000000000 ] - [ -0.0001491600000000, 0.0000453600000000, -0.0005678100000000 ] - [ -0.0001042000000000, 0.0000702400000000, -0.0004324700000000 ] - [ -0.0001094500000000, -0.0000747100000000, 0.0004763200000000 ] - [ 0.0001625100000000, 0.0000014200000000, 0.0000264900000000 ] - [ -0.0000296100000000, 0.0000300200000000, 0.0001651200000000 ] - [ -0.0000120700000000, -0.0000011000000000, 0.0000223400000000 ] - [ -0.0000268100000000, -0.0000246900000000, -0.0001205900000000 ] - [ -0.0002261000000000, -0.0000750700000000, 0.0008628500000000 ] - [ -0.0002266200000000, 0.0000740000000000, -0.0009141400000000 ] - [ 0.0002069300000000, -0.0000004900000000, -0.0000259600000000 ] - [ -0.0000149500000000, -0.0000430000000000, 0.0007291100000000 ] - [ -0.0000970900000000, -0.0000003100000000, -0.0000265000000000 ] - [ -0.0000153400000000, 0.0000429700000000, -0.0007840900000000 ] - [ -0.0000895400000000, -0.0000003700000000, -0.0000181000000000 ] - [ 0.0000365800000000, -0.0000981700000000, -0.0000683000000000 ] - [ 0.0000377800000000, 0.0000979100000000, 0.0000228800000000 ] - [ -0.0001223300000000, -0.0000191800000000, 0.0001189600000000 ] - [ -0.0001224100000000, 0.0000186100000000, -0.0000851500000000 ] - [ 0.0002415400000000, -0.0000005600000000, 0.0000157000000000 ] - [ 0.0000418900000000, -0.0001149900000000, 0.0000178900000000 ] - [ -0.0000927400000000, 0.0000000100000000, 0.0000169900000000 ] - [ 0.0000414800000000, 0.0001158100000000, 0.0000182900000000 ] - [ -0.0001549300000000, 0.0000000300000000, 0.0000182900000000 ] - [ 0.0000796100000000, -0.0000996400000000, -0.0000795900000000 ] - [ 0.0000799100000000, 0.0000997800000000, 0.0001140600000000 ] - [ 0.0004819300000000, 0.0004529600000000, -0.0014009400000000 ] - [ 0.0004809300000000, -0.0004570300000000, 0.0014069500000000 ] - [ 0.0001174700000000, -0.0000005200000000, 0.0000014800000000 ] - [ 0.0005257300000000, -0.0002697100000000, -0.0012955100000000 ] - [ -0.0003068700000000, -0.0000009800000000, 0.0000060500000000 ] - [ 0.0005275800000000, 0.0002708000000000, 0.0013102800000000 ] - [ 0.0000587400000000, 0.0000026700000000, -0.0000043900000000 ] - [ -0.0000062900000000, -0.0000715900000000, 0.0000287000000000 ] - [ -0.0000060600000000, 0.0000711500000000, -0.0000272100000000 ] - [ 0.0075581000000000, -0.0000386800000000, -0.0004074200000000 ] - [ 0.0010566100000000, -0.0001379600000000, -0.0006568100000000 ] - [ 0.0010562800000000, 0.0001215700000000, 0.0006374900000000 ] - [ 0.0001496600000000, -0.0006766700000000, 0.0004705100000000 ] - [ 0.0001465300000000, 0.0006630800000000, -0.0004819300000000 ] - [ 0.0000799600000000, -0.0000062900000000, -0.0000025600000000 ] - [ 0.0001326500000000, -0.0003900900000000, -0.0001730900000000 ] - [ 0.0000850100000000, -0.0000066100000000, -0.0000010300000000 ] - [ 0.0001367400000000, 0.0003835800000000, 0.0001679500000000 ] - [ -0.0000439800000000, 0.0000148500000000, -0.0000229900000000 ] - [ -0.0000448200000000, -0.0000027900000000, 0.0000251300000000 ] - [ 0.0000227300000000, 0.0000063300000000, 0.0000001500000000 ] - [ -0.0000039000000000, -0.0000091700000000, 0.0000152300000000 ] - [ -0.0000265400000000, 0.0000061600000000, 0.0000016900000000 ] - [ -0.0000040200000000, 0.0000217400000000, -0.0000150500000000 ] - [ -0.0000291000000000, 0.0000067000000000, 0.0000018300000000 ] - [ -0.0000176000000000, 0.0000009000000000, 0.0000296000000000 ] - [ -0.0000170000000000, 0.0000118300000000, -0.0000289300000000 ] - [ 0.0183559900000000, -0.0042238500000000, 0.0098332500000000 ] - [ 0.0193746200000000, 0.0049690700000000, -0.0106591600000000 ] - [ -0.0075750900000000, -0.0000028100000000, -0.0000043700000000 ] - [ -0.0011524600000000, 0.0036809700000000, 0.0005239300000000 ] - [ 0.0026621500000000, -0.0000075600000000, -0.0000098100000000 ] - [ -0.0011704300000000, -0.0037249000000000, -0.0005403700000000 ] - [ 0.0109081900000000, 0.0000096300000000, -0.0000034500000000 ] - [ -0.0034091900000000, 0.0035256200000000, 0.0003507100000000 ] - [ -0.0034100000000000, -0.0034853800000000, -0.0003558100000000 ] - [ 0.0004465800000000, 0.0000109500000000, -0.0001803600000000 ] - [ 0.0004874000000000, -0.0000300400000000, 0.0002072400000000 ] - [ -0.0007085300000000, 0.0000008200000000, -0.0000010100000000 ] - [ -0.0002715300000000, 0.0002111400000000, 0.0004117400000000 ] - [ 0.0004314000000000, 0.0000219000000000, 0.0000149000000000 ] - [ -0.0002624900000000, -0.0002118800000000, -0.0004110300000000 ] - [ 0.0000992600000000, -0.0000053800000000, 0.0000023900000000 ] - [ -0.0000521600000000, 0.0003784900000000, 0.0001321000000000 ] - [ -0.0000557500000000, -0.0003772600000000, -0.0001275000000000 ] - [ 0.0008145400000000, 0.0000004200000000, 0.0000075900000000 ] - [ -0.0004184900000000, 0.0001235000000000, 0.0004443300000000 ] - [ -0.0004180900000000, -0.0001222200000000, -0.0004302000000000 ] - [ 0.0003180400000000, 0.0002670900000000, -0.0001662600000000 ] - [ 0.0003181600000000, -0.0002702000000000, 0.0001826100000000 ] - [ -0.0006336600000000, -0.0000027200000000, 0.0000070000000000 ] - [ 0.0000772600000000, 0.0004433200000000, 0.0002690200000000 ] - [ -0.0001429000000000, 0.0000006100000000, 0.0000066100000000 ] - [ 0.0000750900000000, -0.0004405700000000, -0.0002566100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.2172599500000000 ] - [ -0.0010555800000000, 0.0007589700000000, -0.0040712800000000 ] - [ 0.0010555800000000, 0.0007589700000000, -0.0040712800000000 ] - [ -0.0001295000000000, -0.0012936400000000, -0.0040712800000000 ] - [ 0.0001295000000000, -0.0012936400000000, -0.0040712800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022498700000000 ] - [ -0.0011850800000000, 0.0005346700000000, -0.0040712800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022469700000000 ] - [ 0.0011850800000000, 0.0005346700000000, -0.0040712800000000 ] - [ 0.0079928600000000, 0.0046146800000000, 0.0053451200000000 ] - [ -0.0079928600000000, 0.0046146800000000, 0.0053451200000000 ] - [ 0.0000000000000000, -0.0000049900000000, -0.0008630300000000 ] - [ 0.0044745500000000, -0.0025833800000000, 0.0024853700000000 ] - [ 0.0000000000000000, -0.0092293600000000, 0.0053451200000000 ] - [ -0.0044745500000000, -0.0025833800000000, 0.0024853700000000 ] - [ 0.0000000000000000, 0.0051667700000000, 0.0024853700000000 ] - [ 0.0000043200000000, 0.0000025000000000, -0.0008630300000000 ] - [ -0.0000043200000000, 0.0000025000000000, -0.0008630300000000 ] - [ -0.0008905700000000, 0.0005141700000000, 0.0017274100000000 ] - [ 0.0008905700000000, 0.0005141700000000, 0.0017274100000000 ] - [ 0.0000000000000000, 0.0000533800000000, 0.0008479200000000 ] - [ -0.0000462300000000, -0.0000266900000000, 0.0008479200000000 ] - [ 0.0000000000000000, 0.0008784500000000, 0.0011926500000000 ] - [ 0.0000462300000000, -0.0000266900000000, 0.0008479200000000 ] - [ 0.0000000000000000, -0.0010283400000000, 0.0017274100000000 ] - [ 0.0007607600000000, -0.0004392300000000, 0.0011926500000000 ] - [ -0.0007607600000000, -0.0004392300000000, 0.0011926500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0152873700000000 ] - [ 0.0005961700000000, 0.0001794100000000, 0.0002051700000000 ] - [ -0.0005961700000000, 0.0001794100000000, 0.0002051700000000 ] - [ -0.0004534600000000, 0.0004265900000000, 0.0002051700000000 ] - [ 0.0004534600000000, 0.0004265900000000, 0.0002051700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001527100000000 ] - [ 0.0001427100000000, -0.0006060000000000, 0.0002051700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000857100000000 ] - [ -0.0001427100000000, -0.0006060000000000, 0.0002051700000000 ] - [ -0.0000227300000000, -0.0000131200000000, 0.0017238500000000 ] - [ 0.0000227300000000, -0.0000131200000000, 0.0017238500000000 ] - [ 0.0000000000000000, 0.0000689400000000, 0.0008510300000000 ] - [ -0.0000649800000000, 0.0000375200000000, 0.0011944500000000 ] - [ 0.0000000000000000, 0.0000262500000000, 0.0017238500000000 ] - [ 0.0000649800000000, 0.0000375200000000, 0.0011944500000000 ] - [ 0.0000000000000000, -0.0000750400000000, 0.0011944500000000 ] - [ -0.0000597100000000, -0.0000344700000000, 0.0008510300000000 ] - [ 0.0000597100000000, -0.0000344700000000, 0.0008510300000000 ] - [ 0.0001024300000000, -0.0000591400000000, 0.0014216200000000 ] - [ -0.0001024300000000, -0.0000591400000000, 0.0014216200000000 ] - [ 0.0000000000000000, 0.0000017000000000, 0.0011865900000000 ] - [ -0.0000014700000000, -0.0000008500000000, 0.0011865900000000 ] - [ 0.0000000000000000, -0.0001084700000000, 0.0012310700000000 ] - [ 0.0000014700000000, -0.0000008500000000, 0.0011865900000000 ] - [ 0.0000000000000000, 0.0001182800000000, 0.0014216200000000 ] - [ -0.0000939400000000, 0.0000542400000000, 0.0012310700000000 ] - [ 0.0000939400000000, 0.0000542400000000, 0.0012310700000000 ] - [ 0.0004700300000000, 0.0002713700000000, -0.0016008200000000 ] - [ -0.0004700300000000, 0.0002713700000000, -0.0016008200000000 ] - [ 0.0000000000000000, -0.0000037500000000, -0.0000909800000000 ] - [ 0.0004231500000000, -0.0002443000000000, -0.0007296300000000 ] - [ 0.0000000000000000, -0.0005427400000000, -0.0016008200000000 ] - [ -0.0004231500000000, -0.0002443000000000, -0.0007296300000000 ] - [ 0.0000000000000000, 0.0004886100000000, -0.0007296300000000 ] - [ 0.0000032500000000, 0.0000018800000000, -0.0000909800000000 ] - [ -0.0000032500000000, 0.0000018800000000, -0.0000909800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1494857000000000 ] - [ 0.0007402900000000, 0.0000906800000000, 0.0011888800000000 ] - [ -0.0007402900000000, 0.0000906800000000, 0.0011888800000000 ] - [ -0.0004486700000000, 0.0005957700000000, 0.0011888800000000 ] - [ 0.0004486700000000, 0.0005957700000000, 0.0011888800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007351300000000 ] - [ 0.0002916200000000, -0.0006864500000000, 0.0011888800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006375000000000 ] - [ -0.0002916200000000, -0.0006864500000000, 0.0011888800000000 ] - [ -0.0000684100000000, 0.0000394900000000, -0.0008332700000000 ] - [ 0.0000684100000000, 0.0000394900000000, -0.0008332700000000 ] - [ 0.0000000000000000, 0.0000071300000000, -0.0005691100000000 ] - [ -0.0000061700000000, -0.0000035600000000, -0.0005691100000000 ] - [ 0.0000000000000000, 0.0000608900000000, -0.0006576700000000 ] - [ 0.0000061700000000, -0.0000035600000000, -0.0005691100000000 ] - [ 0.0000000000000000, -0.0000789900000000, -0.0008332700000000 ] - [ 0.0000527400000000, -0.0000304500000000, -0.0006576700000000 ] - [ -0.0000527400000000, -0.0000304500000000, -0.0006576700000000 ] - [ 0.0049335600000000, -0.0028483900000000, 0.0138791300000000 ] - [ -0.0049335600000000, -0.0028483900000000, 0.0138791300000000 ] - [ 0.0000000000000000, -0.0010905100000000, 0.0032645200000000 ] - [ 0.0009444100000000, 0.0005452600000000, 0.0032645200000000 ] - [ 0.0000000000000000, 0.0022066600000000, 0.0034596900000000 ] - [ -0.0009444100000000, 0.0005452600000000, 0.0032645200000000 ] - [ 0.0000000000000000, 0.0056967800000000, 0.0138791300000000 ] - [ 0.0019110200000000, -0.0011033300000000, 0.0034596900000000 ] - [ -0.0019110200000000, -0.0011033300000000, 0.0034596900000000 ] - [ 0.0043114300000000, 0.0024892000000000, -0.0032703000000000 ] - [ -0.0043114300000000, 0.0024892000000000, -0.0032703000000000 ] - [ 0.0000000000000000, 0.0003090600000000, -0.0009079400000000 ] - [ 0.0008807800000000, -0.0005085200000000, -0.0008170100000000 ] - [ 0.0000000000000000, -0.0049784100000000, -0.0032703000000000 ] - [ -0.0008807800000000, -0.0005085200000000, -0.0008170100000000 ] - [ 0.0000000000000000, 0.0010170300000000, -0.0008170100000000 ] - [ -0.0002676500000000, -0.0001545300000000, -0.0009079400000000 ] - [ 0.0002676500000000, -0.0001545300000000, -0.0009079400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022896000000000 ] - [ 0.0003104000000000, 0.0000153000000000, -0.0018260500000000 ] - [ -0.0003104000000000, 0.0000153000000000, -0.0018260500000000 ] - [ -0.0001684500000000, 0.0002611700000000, -0.0018260500000000 ] - [ 0.0001684500000000, 0.0002611700000000, -0.0018260500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017389300000000 ] - [ 0.0001419500000000, -0.0002764600000000, -0.0018260500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015142500000000 ] - [ -0.0001419500000000, -0.0002764600000000, -0.0018260500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.2081216900000000 ] - [ 0.0010549900000000, -0.0007570600000000, 0.0040294600000000 ] - [ -0.0010549900000000, -0.0007570600000000, 0.0040294600000000 ] - [ 0.0001281300000000, 0.0012921800000000, 0.0040294600000000 ] - [ -0.0001281300000000, 0.0012921800000000, 0.0040294600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022074900000000 ] - [ 0.0011831300000000, -0.0005351200000000, 0.0040294600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022113000000000 ] - [ -0.0011831300000000, -0.0005351200000000, 0.0040294600000000 ] - [ -0.0080995100000000, -0.0046762500000000, -0.0053593000000000 ] - [ 0.0080995100000000, -0.0046762500000000, -0.0053593000000000 ] - [ 0.0000000000000000, 0.0000086800000000, 0.0009035100000000 ] - [ -0.0044417300000000, 0.0025644400000000, -0.0024486400000000 ] - [ 0.0000000000000000, 0.0093525000000000, -0.0053593000000000 ] - [ 0.0044417300000000, 0.0025644400000000, -0.0024486400000000 ] - [ 0.0000000000000000, -0.0051288700000000, -0.0024486400000000 ] - [ -0.0000075200000000, -0.0000043400000000, 0.0009035100000000 ] - [ 0.0000075200000000, -0.0000043400000000, 0.0009035100000000 ] - [ 0.0008855000000000, -0.0005112400000000, -0.0017621100000000 ] - [ -0.0008855000000000, -0.0005112400000000, -0.0017621100000000 ] - [ 0.0000000000000000, -0.0000534100000000, -0.0008904700000000 ] - [ 0.0000462500000000, 0.0000267000000000, -0.0008904700000000 ] - [ 0.0000000000000000, -0.0008736700000000, -0.0012291700000000 ] - [ -0.0000462500000000, 0.0000267000000000, -0.0008904700000000 ] - [ 0.0000000000000000, 0.0010224900000000, -0.0017621100000000 ] - [ -0.0007566200000000, 0.0004368300000000, -0.0012291700000000 ] - [ 0.0007566200000000, 0.0004368300000000, -0.0012291700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0148965900000000 ] - [ -0.0005950700000000, -0.0001782600000000, -0.0001657900000000 ] - [ 0.0005950700000000, -0.0001782600000000, -0.0001657900000000 ] - [ 0.0004519100000000, -0.0004262100000000, -0.0001657900000000 ] - [ -0.0004519100000000, -0.0004262100000000, -0.0001657900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001890600000000 ] - [ -0.0001431500000000, 0.0006044800000000, -0.0001657900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001246000000000 ] - [ 0.0001431500000000, 0.0006044800000000, -0.0001657900000000 ] - [ 0.0000231500000000, 0.0000133700000000, -0.0017654700000000 ] - [ -0.0000231500000000, 0.0000133700000000, -0.0017654700000000 ] - [ 0.0000000000000000, -0.0000686800000000, -0.0008887800000000 ] - [ 0.0000647300000000, -0.0000373700000000, -0.0012289600000000 ] - [ 0.0000000000000000, -0.0000267300000000, -0.0017654700000000 ] - [ -0.0000647300000000, -0.0000373700000000, -0.0012289600000000 ] - [ 0.0000000000000000, 0.0000747400000000, -0.0012289600000000 ] - [ 0.0000594800000000, 0.0000343400000000, -0.0008887800000000 ] - [ -0.0000594800000000, 0.0000343400000000, -0.0008887800000000 ] - [ -0.0001029900000000, 0.0000594600000000, -0.0013828200000000 ] - [ 0.0001029900000000, 0.0000594600000000, -0.0013828200000000 ] - [ 0.0000000000000000, -0.0000012900000000, -0.0011468200000000 ] - [ 0.0000011100000000, 0.0000006400000000, -0.0011468200000000 ] - [ 0.0000000000000000, 0.0001081500000000, -0.0011935800000000 ] - [ -0.0000011100000000, 0.0000006400000000, -0.0011468200000000 ] - [ 0.0000000000000000, -0.0001189200000000, -0.0013828200000000 ] - [ 0.0000936600000000, -0.0000540800000000, -0.0011935800000000 ] - [ -0.0000936600000000, -0.0000540800000000, -0.0011935800000000 ] - [ -0.0004718100000000, -0.0002724000000000, 0.0016121200000000 ] - [ 0.0004718100000000, -0.0002724000000000, 0.0016121200000000 ] - [ 0.0000000000000000, 0.0000041100000000, 0.0000901300000000 ] - [ -0.0004220900000000, 0.0002436900000000, 0.0007246200000000 ] - [ 0.0000000000000000, 0.0005448000000000, 0.0016121200000000 ] - [ 0.0004220900000000, 0.0002436900000000, 0.0007246200000000 ] - [ 0.0000000000000000, -0.0004873800000000, 0.0007246200000000 ] - [ -0.0000035600000000, -0.0000020600000000, 0.0000901300000000 ] - [ 0.0000035600000000, -0.0000020600000000, 0.0000901300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1403862400000000 ] - [ -0.0007459500000000, -0.0000890900000000, -0.0011897800000000 ] - [ 0.0007459500000000, -0.0000890900000000, -0.0011897800000000 ] - [ 0.0004501300000000, -0.0006014700000000, -0.0011897800000000 ] - [ -0.0004501300000000, -0.0006014700000000, -0.0011897800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007323700000000 ] - [ -0.0002958200000000, 0.0006905500000000, -0.0011897800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006359900000000 ] - [ 0.0002958200000000, 0.0006905500000000, -0.0011897800000000 ] - [ 0.0000677500000000, -0.0000391100000000, 0.0008302500000000 ] - [ -0.0000677500000000, -0.0000391100000000, 0.0008302500000000 ] - [ 0.0000000000000000, -0.0000066500000000, 0.0005681500000000 ] - [ 0.0000057600000000, 0.0000033300000000, 0.0005681500000000 ] - [ 0.0000000000000000, -0.0000608400000000, 0.0006553500000000 ] - [ -0.0000057600000000, 0.0000033300000000, 0.0005681500000000 ] - [ 0.0000000000000000, 0.0000782300000000, 0.0008302500000000 ] - [ -0.0000526900000000, 0.0000304200000000, 0.0006553500000000 ] - [ 0.0000526900000000, 0.0000304200000000, 0.0006553500000000 ] - [ -0.0053090500000000, 0.0030651800000000, -0.0139340500000000 ] - [ 0.0053090500000000, 0.0030651800000000, -0.0139340500000000 ] - [ 0.0000000000000000, 0.0010778200000000, -0.0032626300000000 ] - [ -0.0009334200000000, -0.0005389100000000, -0.0032626300000000 ] - [ 0.0000000000000000, -0.0022093900000000, -0.0034738100000000 ] - [ 0.0009334200000000, -0.0005389100000000, -0.0032626300000000 ] - [ 0.0000000000000000, -0.0061303600000000, -0.0139340500000000 ] - [ -0.0019133900000000, 0.0011047000000000, -0.0034738100000000 ] - [ 0.0019133900000000, 0.0011047000000000, -0.0034738100000000 ] - [ -0.0042889700000000, -0.0024762400000000, 0.0032637600000000 ] - [ 0.0042889700000000, -0.0024762400000000, 0.0032637600000000 ] - [ 0.0000000000000000, -0.0003098500000000, 0.0009122000000000 ] - [ -0.0008771100000000, 0.0005064000000000, 0.0008213600000000 ] - [ 0.0000000000000000, 0.0049524800000000, 0.0032637600000000 ] - [ 0.0008771100000000, 0.0005064000000000, 0.0008213600000000 ] - [ 0.0000000000000000, -0.0010128000000000, 0.0008213600000000 ] - [ 0.0002683400000000, 0.0001549200000000, 0.0009122000000000 ] - [ -0.0002683400000000, 0.0001549200000000, 0.0009122000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022942600000000 ] - [ -0.0003123600000000, -0.0000176200000000, 0.0018270200000000 ] - [ 0.0003123600000000, -0.0000176200000000, 0.0018270200000000 ] - [ 0.0001714400000000, -0.0002617000000000, 0.0018270200000000 ] - [ -0.0001714400000000, -0.0002617000000000, 0.0018270200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017377100000000 ] - [ -0.0001409200000000, 0.0002793200000000, 0.0018270200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015150200000000 ] - [ 0.0001409200000000, 0.0002793200000000, 0.0018270200000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004902100000000, 0.0004612400000000, 0.0004510700000000 ] - [ 0.0001190100000000, -0.0000000400000000, -0.0000233000000000 ] - [ 0.0004742000000000, -0.0004488400000000, -0.0004914600000000 ] - [ 0.0000596600000000, 0.0000023400000000, -0.0000199100000000 ] - [ -0.0000052800000000, 0.0000709000000000, -0.0000251300000000 ] - [ -0.0000044800000000, -0.0000719400000000, -0.0000192900000000 ] - [ 0.0005285200000000, -0.0002719400000000, 0.0004013400000000 ] - [ 0.0005267800000000, 0.0002686700000000, -0.0004440100000000 ] - [ -0.0003057900000000, -0.0000149700000000, -0.0000144300000000 ] - [ 0.0075469700000000, -0.0000132700000000, -0.0002784600000000 ] - [ 0.0010594000000000, 0.0001472400000000, 0.0007600400000000 ] - [ 0.0010332800000000, -0.0001436300000000, -0.0007255800000000 ] - [ 0.0001372100000000, -0.0003916600000000, -0.0004357600000000 ] - [ 0.0001386300000000, 0.0003972800000000, 0.0004617300000000 ] - [ 0.0000700600000000, -0.0000004100000000, 0.0000158700000000 ] - [ 0.0001252100000000, -0.0006662500000000, 0.0003063400000000 ] - [ 0.0000750500000000, -0.0000000900000000, 0.0000158700000000 ] - [ 0.0001237800000000, 0.0006578800000000, -0.0002801700000000 ] - [ -0.0000167100000000, -0.0000004000000000, -0.0000223100000000 ] - [ -0.0000047700000000, 0.0000053300000000, -0.0000730700000000 ] - [ -0.0000049000000000, -0.0000052200000000, 0.0000323100000000 ] - [ 0.0000077500000000, -0.0000159600000000, -0.0000260300000000 ] - [ 0.0000083900000000, 0.0000152100000000, -0.0000151100000000 ] - [ -0.0000138900000000, -0.0000002700000000, -0.0000201400000000 ] - [ -0.0000319200000000, 0.0000080200000000, -0.0000880100000000 ] - [ 0.0000350900000000, -0.0000005300000000, -0.0000215000000000 ] - [ -0.0000318200000000, -0.0000094600000000, 0.0000471800000000 ] - [ -0.0000319200000000, -0.0000080200000000, 0.0000880100000000 ] - [ 0.0000350900000000, 0.0000005300000000, 0.0000215000000000 ] - [ -0.0000318200000000, 0.0000094600000000, -0.0000471800000000 ] - [ -0.0000138900000000, 0.0000002700000000, 0.0000201400000000 ] - [ 0.0000077500000000, 0.0000159600000000, 0.0000260300000000 ] - [ 0.0000083900000000, -0.0000152100000000, 0.0000151100000000 ] - [ -0.0000047700000000, -0.0000053300000000, 0.0000730700000000 ] - [ -0.0000049000000000, 0.0000052200000000, -0.0000323100000000 ] - [ -0.0000167100000000, 0.0000004000000000, 0.0000223100000000 ] - [ 0.0075469700000000, 0.0000132700000000, 0.0002784600000000 ] - [ 0.0010594000000000, -0.0001472400000000, -0.0007600400000000 ] - [ 0.0010332800000000, 0.0001436300000000, 0.0007255800000000 ] - [ 0.0001237800000000, -0.0006578800000000, 0.0002801700000000 ] - [ 0.0001252100000000, 0.0006662500000000, -0.0003063400000000 ] - [ 0.0000750500000000, 0.0000000900000000, -0.0000158700000000 ] - [ 0.0001386300000000, -0.0003972800000000, -0.0004617300000000 ] - [ 0.0000700600000000, 0.0000004100000000, -0.0000158700000000 ] - [ 0.0001372100000000, 0.0003916600000000, 0.0004357600000000 ] - [ -0.0003057900000000, 0.0000149700000000, 0.0000144300000000 ] - [ 0.0005285200000000, 0.0002719400000000, -0.0004013400000000 ] - [ 0.0005267800000000, -0.0002686700000000, 0.0004440100000000 ] - [ -0.0000052800000000, -0.0000709000000000, 0.0000251300000000 ] - [ -0.0000044800000000, 0.0000719400000000, 0.0000192900000000 ] - [ 0.0000596600000000, -0.0000023400000000, 0.0000199100000000 ] - [ 0.0004902100000000, -0.0004612400000000, -0.0004510700000000 ] - [ 0.0001190100000000, 0.0000000400000000, 0.0000233000000000 ] - [ 0.0004742000000000, 0.0004488400000000, 0.0004914600000000 ] - [ -0.0189681500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0029908000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0029354500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005514400000000, 0.0013993900000000, 0.0001637400000000 ] - [ -0.0005495300000000, -0.0014110600000000, -0.0001662400000000 ] - [ 0.0000165000000000, 0.0000000700000000, -0.0000006000000000 ] - [ -0.0005495300000000, 0.0014110600000000, 0.0001662400000000 ] - [ 0.0000165000000000, -0.0000000700000000, 0.0000006000000000 ] - [ -0.0005514400000000, -0.0013993900000000, -0.0001637400000000 ] - [ 0.0000549500000000, 0.0000489600000000, -0.0001138900000000 ] - [ 0.0000104900000000, -0.0000075300000000, -0.0000009100000000 ] - [ 0.0000558000000000, -0.0000620100000000, 0.0001132300000000 ] - [ 0.0000119300000000, -0.0000061500000000, 0.0000010300000000 ] - [ 0.0000013300000000, -0.0000018300000000, -0.0000008300000000 ] - [ 0.0000029000000000, -0.0000116700000000, 0.0000011100000000 ] - [ 0.0000784200000000, -0.0000449000000000, -0.0000794800000000 ] - [ 0.0000782900000000, 0.0000315400000000, 0.0000817300000000 ] - [ -0.0000406800000000, -0.0000071000000000, -0.0000013900000000 ] - [ -0.0000406800000000, 0.0000071000000000, 0.0000013900000000 ] - [ 0.0000784200000000, 0.0000449000000000, 0.0000794800000000 ] - [ 0.0000782900000000, -0.0000315400000000, -0.0000817300000000 ] - [ 0.0000013300000000, 0.0000018300000000, 0.0000008300000000 ] - [ 0.0000029000000000, 0.0000116700000000, -0.0000011100000000 ] - [ 0.0000119300000000, 0.0000061500000000, -0.0000010300000000 ] - [ 0.0000549500000000, -0.0000489600000000, 0.0001138900000000 ] - [ 0.0000104900000000, 0.0000075300000000, 0.0000009100000000 ] - [ 0.0000558000000000, 0.0000620100000000, -0.0001132300000000 ] - [ 0.0005142200000000, -0.0000263600000000, 0.0000008200000000 ] - [ -0.0001834200000000, -0.0001998500000000, 0.0000700600000000 ] - [ -0.0001777300000000, 0.0001970000000000, -0.0000615000000000 ] - [ -0.0000732700000000, 0.0002089300000000, 0.0000481700000000 ] - [ -0.0000752300000000, -0.0002057700000000, -0.0000426300000000 ] - [ 0.0001630900000000, 0.0000052000000000, 0.0000048700000000 ] - [ 0.0006659900000000, -0.0000906500000000, 0.0000370000000000 ] - [ -0.0004333800000000, -0.0000011600000000, 0.0000046600000000 ] - [ 0.0007297000000000, 0.0001216000000000, -0.0000346900000000 ] - [ 0.0001412900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000645500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000624600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000309700000000, 0.0000532600000000, 0.0000134000000000 ] - [ 0.0000296000000000, -0.0000550100000000, -0.0000130800000000 ] - [ -0.0000590700000000, 0.0000001100000000, 0.0000003600000000 ] - [ 0.0000296000000000, 0.0000550100000000, 0.0000130800000000 ] - [ -0.0000590700000000, -0.0000001100000000, -0.0000003600000000 ] - [ 0.0000309700000000, -0.0000532600000000, -0.0000134000000000 ] - [ 0.0006659900000000, 0.0000906500000000, -0.0000370000000000 ] - [ -0.0004333800000000, 0.0000011600000000, -0.0000046600000000 ] - [ 0.0007297000000000, -0.0001216000000000, 0.0000346900000000 ] - [ 0.0001630900000000, -0.0000052000000000, -0.0000048700000000 ] - [ -0.0000732700000000, -0.0002089300000000, -0.0000481700000000 ] - [ -0.0000752300000000, 0.0002057700000000, 0.0000426300000000 ] - [ -0.0001834200000000, 0.0001998500000000, -0.0000700600000000 ] - [ -0.0001777300000000, -0.0001970000000000, 0.0000615000000000 ] - [ 0.0005142200000000, 0.0000263600000000, -0.0000008200000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0013988900000000, -0.0008076500000000, -0.0016449000000000 ] - [ 0.0000000000000000, -0.0000321100000000, -0.0001258200000000 ] - [ 0.0013988900000000, -0.0008076500000000, -0.0016449000000000 ] - [ 0.0000000000000000, -0.0015076800000000, -0.0007630900000000 ] - [ -0.0000278000000000, 0.0000160500000000, -0.0001258200000000 ] - [ 0.0000278000000000, 0.0000160500000000, -0.0001258200000000 ] - [ -0.0013056900000000, 0.0007538400000000, -0.0007630900000000 ] - [ 0.0013056900000000, 0.0007538400000000, -0.0007630900000000 ] - [ 0.0000000000000000, 0.0016153000000000, -0.0016449000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1494970100000000 ] - [ -0.0006465100000000, -0.0001760900000000, 0.0011961000000000 ] - [ 0.0006465100000000, -0.0001760900000000, 0.0011961000000000 ] - [ 0.0004757500000000, -0.0004718500000000, 0.0011961000000000 ] - [ -0.0004757500000000, -0.0004718500000000, 0.0011961000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007455200000000 ] - [ -0.0001707600000000, 0.0006479400000000, 0.0011961000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006403600000000 ] - [ 0.0001707600000000, 0.0006479400000000, 0.0011961000000000 ] - [ 0.0000000000000000, -0.0000288100000000, -0.0008653500000000 ] - [ -0.0000290100000000, -0.0000167500000000, -0.0006885800000000 ] - [ 0.0000290100000000, -0.0000167500000000, -0.0006885800000000 ] - [ 0.0000143900000000, 0.0000083100000000, -0.0006039700000000 ] - [ -0.0000143900000000, 0.0000083100000000, -0.0006039700000000 ] - [ 0.0000000000000000, 0.0000334900000000, -0.0006885800000000 ] - [ -0.0000249500000000, 0.0000144000000000, -0.0008653500000000 ] - [ 0.0000000000000000, -0.0000166200000000, -0.0006039700000000 ] - [ 0.0000249500000000, 0.0000144000000000, -0.0008653500000000 ] - [ 0.0000244800000000, 0.0000141300000000, -0.0008203500000000 ] - [ 0.0000000000000000, -0.0000171800000000, -0.0005598500000000 ] - [ -0.0000244800000000, 0.0000141300000000, -0.0008203500000000 ] - [ 0.0000000000000000, 0.0000335700000000, -0.0006489800000000 ] - [ -0.0000148800000000, 0.0000085900000000, -0.0005598500000000 ] - [ 0.0000148800000000, 0.0000085900000000, -0.0005598500000000 ] - [ 0.0000290700000000, -0.0000167800000000, -0.0006489800000000 ] - [ -0.0000290700000000, -0.0000167800000000, -0.0006489800000000 ] - [ 0.0000000000000000, -0.0000282700000000, -0.0008203500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1403341900000000 ] - [ 0.0006481000000000, -0.0001762500000000, 0.0011562700000000 ] - [ -0.0006481000000000, -0.0001762500000000, 0.0011562700000000 ] - [ -0.0001714200000000, 0.0006494000000000, 0.0011562700000000 ] - [ 0.0001714200000000, 0.0006494000000000, 0.0011562700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005991200000000 ] - [ 0.0004766800000000, -0.0004731500000000, 0.0011562700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007030600000000 ] - [ -0.0004766800000000, -0.0004731500000000, 0.0011562700000000 ] - [ 0.0000000000000000, 0.0016250400000000, -0.0016019000000000 ] - [ 0.0013021000000000, 0.0007517700000000, -0.0007227700000000 ] - [ -0.0013021000000000, 0.0007517700000000, -0.0007227700000000 ] - [ 0.0000282100000000, 0.0000162900000000, -0.0000837900000000 ] - [ -0.0000282100000000, 0.0000162900000000, -0.0000837900000000 ] - [ 0.0000000000000000, -0.0015035300000000, -0.0007227700000000 ] - [ 0.0014073200000000, -0.0008125200000000, -0.0016019000000000 ] - [ 0.0000000000000000, -0.0000325800000000, -0.0000837900000000 ] - [ -0.0014073200000000, -0.0008125200000000, -0.0016019000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3141262300000000 ] - [ 0.0000086000000000, -0.0001895800000000, -0.0005532100000000 ] - [ -0.0000086000000000, -0.0001895800000000, -0.0005532100000000 ] - [ 0.0001598800000000, 0.0001022400000000, -0.0005532100000000 ] - [ -0.0001598800000000, 0.0001022400000000, -0.0005532100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004247400000000 ] - [ 0.0001684800000000, 0.0000873400000000, -0.0005532100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004262000000000 ] - [ -0.0001684800000000, 0.0000873400000000, -0.0005532100000000 ] - [ -0.0001137800000000, -0.0000656900000000, 0.0006171100000000 ] - [ 0.0000000000000000, -0.0000033600000000, 0.0001915000000000 ] - [ 0.0001137800000000, -0.0000656900000000, 0.0006171100000000 ] - [ 0.0000000000000000, -0.0000920000000000, 0.0003445600000000 ] - [ -0.0000029100000000, 0.0000016800000000, 0.0001915000000000 ] - [ 0.0000029100000000, 0.0000016800000000, 0.0001915000000000 ] - [ -0.0000796700000000, 0.0000460000000000, 0.0003445600000000 ] - [ 0.0000796700000000, 0.0000460000000000, 0.0003445600000000 ] - [ 0.0000000000000000, 0.0001313800000000, 0.0006171100000000 ] - [ 0.0000000000000000, 0.0001311300000000, 0.0006165600000000 ] - [ 0.0000806100000000, 0.0000465400000000, 0.0003423000000000 ] - [ -0.0000806100000000, 0.0000465400000000, 0.0003423000000000 ] - [ 0.0000002100000000, 0.0000001200000000, 0.0001937200000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0001937200000000 ] - [ 0.0000000000000000, -0.0000930900000000, 0.0003423000000000 ] - [ 0.0001135600000000, -0.0000655600000000, 0.0006165600000000 ] - [ 0.0000000000000000, -0.0000002400000000, 0.0001937200000000 ] - [ -0.0001135600000000, -0.0000655600000000, 0.0006165600000000 ] - [ 0.0000000000000000, 0.0106558000000000, 0.0048907200000000 ] - [ 0.0010189300000000, 0.0005882800000000, -0.0004775200000000 ] - [ -0.0010189300000000, 0.0005882800000000, -0.0004775200000000 ] - [ -0.0000700900000000, -0.0000404700000000, -0.0004899800000000 ] - [ 0.0000700900000000, -0.0000404700000000, -0.0004899800000000 ] - [ 0.0000000000000000, -0.0011765600000000, -0.0004775200000000 ] - [ 0.0092282000000000, -0.0053279000000000, 0.0048907200000000 ] - [ 0.0000000000000000, 0.0000809300000000, -0.0004899800000000 ] - [ -0.0092282000000000, -0.0053279000000000, 0.0048907200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011866000000000 ] - [ -0.0000004400000000, -0.0000046500000000, 0.0009813900000000 ] - [ 0.0000004400000000, -0.0000046500000000, 0.0009813900000000 ] - [ 0.0000042500000000, 0.0000019500000000, 0.0009813900000000 ] - [ -0.0000042500000000, 0.0000019500000000, 0.0009813900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008804900000000 ] - [ 0.0000038100000000, 0.0000027100000000, 0.0009813900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008799700000000 ] - [ -0.0000038100000000, 0.0000027100000000, 0.0009813900000000 ] - [ -0.0091743200000000, -0.0052967900000000, 0.0048065300000000 ] - [ 0.0000000000000000, 0.0000829400000000, -0.0004870400000000 ] - [ 0.0091743200000000, -0.0052967900000000, 0.0048065300000000 ] - [ 0.0000000000000000, -0.0011789700000000, -0.0004766100000000 ] - [ 0.0000718300000000, -0.0000414700000000, -0.0004870400000000 ] - [ -0.0000718300000000, -0.0000414700000000, -0.0004870400000000 ] - [ -0.0010210200000000, 0.0005894900000000, -0.0004766100000000 ] - [ 0.0010210200000000, 0.0005894900000000, -0.0004766100000000 ] - [ 0.0000000000000000, 0.0105935900000000, 0.0048065300000000 ]- atom: 82 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0194584300000000, -0.0049504300000000, 0.0054657800000000 ] - [ -0.0075764100000000, 0.0000083300000000, -0.0000265500000000 ] - [ 0.0182758400000000, 0.0042440000000000, -0.0047836000000000 ] - [ 0.0109084700000000, -0.0000633800000000, -0.0000607100000000 ] - [ -0.0034167000000000, -0.0035218300000000, -0.0019412500000000 ] - [ -0.0034033200000000, 0.0034899100000000, 0.0018838900000000 ] - [ -0.0011572000000000, 0.0037003700000000, 0.0009142600000000 ] - [ -0.0011669400000000, -0.0037060400000000, -0.0009611800000000 ] - [ 0.0026621800000000, -0.0000067300000000, -0.0000179200000000 ] - [ 0.0109084700000000, 0.0000633800000000, 0.0000607100000000 ] - [ -0.0034167000000000, 0.0035218300000000, 0.0019412500000000 ] - [ -0.0034033200000000, -0.0034899100000000, -0.0018838900000000 ] - [ 0.0182758400000000, -0.0042440000000000, 0.0047836000000000 ] - [ 0.0194584300000000, 0.0049504300000000, -0.0054657800000000 ] - [ -0.0075764100000000, -0.0000083300000000, 0.0000265500000000 ] - [ -0.0011669400000000, 0.0037060400000000, 0.0009611800000000 ] - [ 0.0026621800000000, 0.0000067300000000, 0.0000179200000000 ] - [ -0.0011572000000000, -0.0037003700000000, -0.0009142600000000 ] - [ 0.0008152000000000, -0.0000009400000000, -0.0000215400000000 ] - [ -0.0004173800000000, -0.0001569100000000, -0.0003315800000000 ] - [ -0.0004190400000000, 0.0001564500000000, 0.0002912300000000 ] - [ 0.0000752900000000, 0.0004083200000000, 0.0001216700000000 ] - [ 0.0000777700000000, -0.0004090000000000, -0.0001616400000000 ] - [ -0.0001426200000000, -0.0000006500000000, -0.0000206700000000 ] - [ 0.0003185300000000, 0.0003023600000000, -0.0001914000000000 ] - [ -0.0006339700000000, 0.0000013100000000, -0.0000196600000000 ] - [ 0.0003190400000000, -0.0003026400000000, 0.0001490100000000 ] - [ 0.0004628500000000, -0.0000180400000000, -0.0042749400000000 ] - [ -0.0007093000000000, 0.0000002600000000, 0.0000186200000000 ] - [ 0.0004707600000000, 0.0000223800000000, 0.0043219500000000 ] - [ 0.0004317100000000, 0.0000002900000000, 0.0000325700000000 ] - [ -0.0002666300000000, -0.0002112000000000, -0.0008583700000000 ] - [ -0.0002683500000000, 0.0002118900000000, 0.0008995700000000 ] - [ -0.0000545900000000, 0.0003791800000000, -0.0002441900000000 ] - [ -0.0000532900000000, -0.0003775100000000, 0.0002891800000000 ] - [ 0.0000989100000000, -0.0000001600000000, 0.0000210600000000 ] - [ 0.0004317100000000, -0.0000002900000000, -0.0000325700000000 ] - [ -0.0002666300000000, 0.0002112000000000, 0.0008583700000000 ] - [ -0.0002683500000000, -0.0002118900000000, -0.0008995700000000 ] - [ 0.0004707600000000, -0.0000223800000000, -0.0043219500000000 ] - [ 0.0004628500000000, 0.0000180400000000, 0.0042749400000000 ] - [ -0.0007093000000000, -0.0000002600000000, -0.0000186200000000 ] - [ -0.0000532900000000, 0.0003775100000000, -0.0002891800000000 ] - [ 0.0000989100000000, 0.0000001600000000, -0.0000210600000000 ] - [ -0.0000545900000000, -0.0003791800000000, 0.0002441900000000 ] - [ 0.0008152000000000, 0.0000009400000000, 0.0000215400000000 ] - [ -0.0004173800000000, 0.0001569100000000, 0.0003315800000000 ] - [ -0.0004190400000000, -0.0001564500000000, -0.0002912300000000 ] - [ 0.0003190400000000, 0.0003026400000000, -0.0001490100000000 ] - [ 0.0003185300000000, -0.0003023600000000, 0.0001914000000000 ] - [ -0.0006339700000000, -0.0000013100000000, 0.0000196600000000 ] - [ 0.0000777700000000, 0.0004090000000000, 0.0001616400000000 ] - [ -0.0001426200000000, 0.0000006500000000, 0.0000206700000000 ] - [ 0.0000752900000000, -0.0004083200000000, -0.0001216700000000 ] - [ 0.0005184600000000, 0.0000141800000000, 0.0000290700000000 ] - [ -0.0001763700000000, 0.0002031100000000, -0.0010223900000000 ] - [ -0.0001759800000000, -0.0001936400000000, 0.0010163500000000 ] - [ 0.0006819100000000, -0.0000893100000000, 0.0091874000000000 ] - [ 0.0007223900000000, 0.0001228400000000, -0.0092114700000000 ] - [ -0.0004289000000000, 0.0000018400000000, -0.0000003800000000 ] - [ -0.0000705700000000, 0.0002088600000000, -0.0000689800000000 ] - [ 0.0001675100000000, 0.0000008700000000, 0.0000012100000000 ] - [ -0.0000695200000000, -0.0002058200000000, 0.0000727700000000 ] - [ 0.0007223900000000, -0.0001228400000000, 0.0092114700000000 ] - [ -0.0004289000000000, -0.0000018400000000, 0.0000003800000000 ] - [ 0.0006819100000000, 0.0000893100000000, -0.0091874000000000 ] - [ 0.0005184600000000, -0.0000141800000000, -0.0000290700000000 ] - [ -0.0001763700000000, -0.0002031100000000, 0.0010223900000000 ] - [ -0.0001759800000000, 0.0001936400000000, -0.0010163500000000 ] - [ -0.0000695200000000, 0.0002058200000000, -0.0000727700000000 ] - [ -0.0000705700000000, -0.0002088600000000, 0.0000689800000000 ] - [ 0.0001675100000000, -0.0000008700000000, -0.0000012100000000 ] - [ 0.0001282800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000758700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000765400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000176800000000, 0.0000545400000000, 0.0000040800000000 ] - [ 0.0000181700000000, -0.0000542100000000, -0.0000046300000000 ] - [ -0.0000714900000000, -0.0000002100000000, -0.0000001600000000 ] - [ 0.0000181700000000, 0.0000542100000000, 0.0000046300000000 ] - [ -0.0000714900000000, 0.0000002100000000, 0.0000001600000000 ] - [ 0.0000176800000000, -0.0000545400000000, -0.0000040800000000 ] - [ -0.1543594300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0370352000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0365448000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000464800000000, -0.0211882600000000, -0.0042535700000000 ] - [ -0.0000235400000000, 0.0212771700000000, 0.0042768500000000 ] - [ 0.0045622600000000, 0.0000136900000000, -0.0000042200000000 ] - [ -0.0000235400000000, -0.0212771700000000, -0.0042768500000000 ] - [ 0.0045622600000000, -0.0000136900000000, 0.0000042200000000 ] - [ 0.0000464800000000, 0.0211882600000000, 0.0042535700000000 ] - [ -0.0035200600000000, 0.0000007200000000, 0.0000003200000000 ] - [ 0.0017834600000000, -0.0008919600000000, 0.0012386600000000 ] - [ 0.0017854700000000, 0.0008881200000000, -0.0012399500000000 ] - [ -0.0007360200000000, -0.0016003400000000, -0.0012902500000000 ] - [ -0.0007482700000000, 0.0016068400000000, 0.0012850400000000 ] - [ 0.0014256800000000, 0.0000004400000000, 0.0000002800000000 ] - [ -0.0001172400000000, -0.0008918800000000, -0.0002264500000000 ] - [ 0.0002425700000000, -0.0000055300000000, -0.0000044400000000 ] - [ -0.0001215300000000, 0.0008926300000000, 0.0002261200000000 ] - [ -0.0007482700000000, -0.0016068400000000, -0.0012850400000000 ] - [ 0.0014256800000000, -0.0000004400000000, -0.0000002800000000 ] - [ -0.0007360200000000, 0.0016003400000000, 0.0012902500000000 ] - [ -0.0035200600000000, -0.0000007200000000, -0.0000003200000000 ] - [ 0.0017834600000000, 0.0008919600000000, -0.0012386600000000 ] - [ 0.0017854700000000, -0.0008881200000000, 0.0012399500000000 ] - [ -0.0001215300000000, -0.0008926300000000, -0.0002261200000000 ] - [ -0.0001172400000000, 0.0008918800000000, 0.0002264500000000 ] - [ 0.0002425700000000, 0.0000055300000000, 0.0000044400000000 ]- atom: 82 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0104142100000000, -0.0060126500000000, 0.0139241100000000 ] - [ 0.0000000000000000, -0.0006168900000000, 0.0032528400000000 ] - [ -0.0104142100000000, -0.0060126500000000, 0.0139241100000000 ] - [ 0.0000000000000000, 0.0120252900000000, 0.0139241100000000 ] - [ -0.0003484100000000, -0.0002011500000000, 0.0034537900000000 ] - [ 0.0003484100000000, -0.0002011500000000, 0.0034537900000000 ] - [ 0.0005342400000000, 0.0003084400000000, 0.0032528400000000 ] - [ -0.0005342400000000, 0.0003084400000000, 0.0032528400000000 ] - [ 0.0000000000000000, 0.0004023100000000, 0.0034537900000000 ] - [ 0.0000000000000000, 0.0116278100000000, 0.0138910900000000 ] - [ 0.0003580700000000, -0.0002067300000000, 0.0034784500000000 ] - [ -0.0003580700000000, -0.0002067300000000, 0.0034784500000000 ] - [ 0.0100699800000000, -0.0058139100000000, 0.0138910900000000 ] - [ -0.0100699800000000, -0.0058139100000000, 0.0138910900000000 ] - [ 0.0000000000000000, -0.0006113200000000, 0.0032747100000000 ] - [ 0.0005294200000000, 0.0003056600000000, 0.0032747100000000 ] - [ 0.0000000000000000, 0.0004134700000000, 0.0034784500000000 ] - [ -0.0005294200000000, 0.0003056600000000, 0.0032747100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023124500000000 ] - [ -0.0004383200000000, -0.0000514200000000, -0.0018464600000000 ] - [ 0.0004383200000000, -0.0000514200000000, -0.0018464600000000 ] - [ 0.0002636900000000, -0.0003538900000000, -0.0018464600000000 ] - [ -0.0002636900000000, -0.0003538900000000, -0.0018464600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015318300000000 ] - [ -0.0001746300000000, 0.0004053100000000, -0.0018464600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017562400000000 ] - [ 0.0001746300000000, 0.0004053100000000, -0.0018464600000000 ] - [ 0.0001954200000000, -0.0001128300000000, -0.0032501700000000 ] - [ 0.0000000000000000, -0.0001510800000000, -0.0008866300000000 ] - [ -0.0001954200000000, -0.0001128300000000, -0.0032501700000000 ] - [ 0.0000000000000000, 0.0002256500000000, -0.0032501700000000 ] - [ -0.0004122900000000, -0.0002380400000000, -0.0007925300000000 ] - [ 0.0004122900000000, -0.0002380400000000, -0.0007925300000000 ] - [ 0.0001308400000000, 0.0000755400000000, -0.0008866300000000 ] - [ -0.0001308400000000, 0.0000755400000000, -0.0008866300000000 ] - [ 0.0000000000000000, 0.0004760700000000, -0.0007925300000000 ] - [ 0.0000000000000000, 0.0002217800000000, -0.0032811200000000 ] - [ 0.0004103200000000, -0.0002369000000000, -0.0008412800000000 ] - [ -0.0004103200000000, -0.0002369000000000, -0.0008412800000000 ] - [ 0.0001920700000000, -0.0001108900000000, -0.0032811200000000 ] - [ -0.0001920700000000, -0.0001108900000000, -0.0032811200000000 ] - [ 0.0000000000000000, -0.0001495200000000, -0.0009310200000000 ] - [ 0.0001294800000000, 0.0000747600000000, -0.0009310200000000 ] - [ 0.0000000000000000, 0.0004738000000000, -0.0008412800000000 ] - [ -0.0001294800000000, 0.0000747600000000, -0.0009310200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022702100000000 ] - [ 0.0004361600000000, -0.0000507700000000, -0.0018061400000000 ] - [ -0.0004361600000000, -0.0000507700000000, -0.0018061400000000 ] - [ -0.0001741200000000, 0.0004031100000000, -0.0018061400000000 ] - [ 0.0001741200000000, 0.0004031100000000, -0.0018061400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017184100000000 ] - [ 0.0002620400000000, -0.0003523400000000, -0.0018061400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014968100000000 ] - [ -0.0002620400000000, -0.0003523400000000, -0.0018061400000000 ] - [ 0.0000000000000000, 0.0000338000000000, 0.0048527300000000 ] - [ -0.0000658800000000, 0.0000380400000000, -0.0004592500000000 ] - [ 0.0000658800000000, 0.0000380400000000, -0.0004592500000000 ] - [ 0.0000292700000000, -0.0000169000000000, 0.0048527300000000 ] - [ -0.0000292700000000, -0.0000169000000000, 0.0048527300000000 ] - [ 0.0000000000000000, -0.0000507900000000, -0.0004695900000000 ] - [ 0.0000439800000000, 0.0000253900000000, -0.0004695900000000 ] - [ 0.0000000000000000, -0.0000760700000000, -0.0004592500000000 ] - [ -0.0000439800000000, 0.0000253900000000, -0.0004695900000000 ] - [ 0.0000434300000000, -0.0000250700000000, 0.0048720100000000 ] - [ 0.0000000000000000, -0.0000543800000000, -0.0004781100000000 ] - [ -0.0000434300000000, -0.0000250700000000, 0.0048720100000000 ] - [ 0.0000000000000000, 0.0000501400000000, 0.0048720100000000 ] - [ 0.0000655100000000, 0.0000378200000000, -0.0004664300000000 ] - [ -0.0000655100000000, 0.0000378200000000, -0.0004664300000000 ] - [ 0.0000471000000000, 0.0000271900000000, -0.0004781100000000 ] - [ -0.0000471000000000, 0.0000271900000000, -0.0004781100000000 ] - [ 0.0000000000000000, -0.0000756400000000, -0.0004664300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012004200000000 ] - [ -0.0000000300000000, -0.0000150800000000, 0.0009950300000000 ] - [ 0.0000000300000000, -0.0000150800000000, 0.0009950300000000 ] - [ 0.0000130700000000, 0.0000075200000000, 0.0009950300000000 ] - [ -0.0000130700000000, 0.0000075200000000, 0.0009950300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008948300000000 ] - [ 0.0000130500000000, 0.0000075600000000, 0.0009950300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008946000000000 ] - [ -0.0000130500000000, 0.0000075600000000, 0.0009950300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0611965000000000 ] - [ -0.0000558900000000, 0.0049248900000000, -0.0120754800000000 ] - [ 0.0000558900000000, 0.0049248900000000, -0.0120754800000000 ] - [ -0.0042371300000000, -0.0025108400000000, -0.0120754800000000 ] - [ 0.0042371300000000, -0.0025108400000000, -0.0120754800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039456400000000 ] - [ -0.0042930200000000, -0.0024140400000000, -0.0120754800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039493800000000 ] - [ 0.0042930200000000, -0.0024140400000000, -0.0120754800000000 ] - [ 0.0000000000000000, -0.0014917200000000, 0.0032602800000000 ] - [ 0.0012428500000000, -0.0007175600000000, 0.0029236500000000 ] - [ -0.0012428500000000, -0.0007175600000000, 0.0029236500000000 ] - [ -0.0012918700000000, 0.0007458600000000, 0.0032602800000000 ] - [ 0.0012918700000000, 0.0007458600000000, 0.0032602800000000 ] - [ 0.0000000000000000, 0.0002626200000000, 0.0018387300000000 ] - [ -0.0002274400000000, -0.0001313100000000, 0.0018387300000000 ] - [ 0.0000000000000000, 0.0014351200000000, 0.0029236500000000 ] - [ 0.0002274400000000, -0.0001313100000000, 0.0018387300000000 ] - [ -0.0012837900000000, 0.0007412000000000, 0.0032619200000000 ] - [ 0.0000000000000000, 0.0002600700000000, 0.0018470000000000 ] - [ 0.0012837900000000, 0.0007412000000000, 0.0032619200000000 ] - [ 0.0000000000000000, -0.0014823900000000, 0.0032619200000000 ] - [ -0.0012359400000000, -0.0007135700000000, 0.0029201200000000 ] - [ 0.0012359400000000, -0.0007135700000000, 0.0029201200000000 ] - [ -0.0002252300000000, -0.0001300400000000, 0.0018470000000000 ] - [ 0.0002252300000000, -0.0001300400000000, 0.0018470000000000 ] - [ 0.0000000000000000, 0.0014271400000000, 0.0029201200000000 ]