# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/df5f92b4-c6d4-41b4-a446-4991057c864a/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 Sr2HN / R-3m (166) / materials id 690794](https://mdr.nims.go.jp/datasets/11735828-1bf1-46e4-9840-de4d48325f36) ## 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: - [ 1.886744886666668, 1.089312669999999, 6.249202283333327 ] # a - [ -1.886744893333331, 1.089312669999999, 6.249202283333327 ] # b - [ 0.000000006666669, -2.178625340000001, 6.249202283333327 ] # c points: - symbol: Sr # 1 coordinates: [ 0.760861560000000, 0.760861550000000, 0.760861560000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.239138440000000, 0.239138440000001, 0.239138440000000 ] mass: 87.620000 - symbol: H # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.265006680367901, 0.153001679077158, 0.053340141384499 ] # a* - [ -0.265006680367901, 0.153001677455299, 0.053340141384499 ] # b* - [ 0.000000000000000, -0.306003356532458, 0.053340141384499 ] # c*unit_cell: lattice: - [ 3.773489780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.886744900000000, 3.267938010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.747606850000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.094194890000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.239138440000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.427528220000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.572471780000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.760861560000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.905805110000000 ] mass: 87.620000 reduced_to: 2 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 1.007940 reduced_to: 7 - symbol: N # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 10supercell: lattice: - [ 11.320469339999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.660234700000000, 9.803814030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.747606850000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.094194890000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.094194890000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.094194890000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.094194890000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.094194890000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.094194890000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.094194890000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.094194890000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.094194890000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.239138440000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.239138440000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.239138440000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.239138440000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.239138440000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.239138440000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.239138440000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.239138440000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.239138440000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.427528220000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.427528220000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.427528220000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.427528220000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.427528220000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.427528220000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.427528220000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.427528220000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.427528220000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.572471780000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.572471780000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.572471780000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.572471780000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.572471780000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.572471780000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.572471780000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.572471780000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.572471780000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.760861560000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.760861560000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.760861560000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.760861560000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.760861560000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.760861560000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.760861560000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.760861560000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.760861560000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.905805110000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.905805110000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.905805110000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.905805110000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.905805110000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.905805110000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.905805110000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.905805110000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.905805110000000 ] mass: 87.620000 reduced_to: 10 - symbol: H # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 1.007940 reduced_to: 55 - symbol: N # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 14.006700 reduced_to: 82born_effective_charge:- # 1 (Sr) - [ 2.392583290000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.392583290000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.878094150000000 ]- # 2 (Sr) - [ 2.392583290000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.392583290000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.878094150000000 ]- # 3 (H) - [ -1.148342310000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.148342310000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.349054340000000 ]- # 4 (N) - [ -3.636824280000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.636824280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.407133950000000 ]dielectric_constant: - [ 5.933549140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.933549140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.578353980000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0573010300000000, -0.0002486500000000, -0.0011659200000000 ] - [ 0.0125464000000000, 0.0002376000000000, -0.0000619500000000 ] - [ 0.0123984000000000, -0.0002363700000000, -0.0015296600000000 ] - [ 0.0008811100000000, -0.0064531800000000, -0.0008604300000000 ] - [ 0.0008576900000000, 0.0064708500000000, -0.0007223400000000 ] - [ 0.0012317600000000, 0.0000064600000000, -0.0007946100000000 ] - [ 0.0008515300000000, -0.0069437100000000, -0.0001351400000000 ] - [ 0.0012316700000000, -0.0000037400000000, -0.0008006800000000 ] - [ 0.0008872600000000, 0.0069276500000000, -0.0014647400000000 ] - [ 0.0033950600000000, 0.0047196600000000, -0.0090317000000000 ] - [ 0.0033533100000000, -0.0047427500000000, 0.0106681200000000 ] - [ 0.0019490500000000, 0.0000005400000000, 0.0007986300000000 ] - [ 0.0030368400000000, -0.0017889500000000, -0.0008295800000000 ] - [ -0.0048202100000000, -0.0000287000000000, 0.0007608200000000 ] - [ 0.0030470800000000, 0.0018046000000000, 0.0024327700000000 ] - [ -0.0000697700000000, 0.0000111400000000, 0.0007911700000000 ] - [ 0.0000575300000000, -0.0010957300000000, 0.0008073800000000 ] - [ 0.0000618000000000, 0.0010857400000000, 0.0007830600000000 ] - [ -0.0001127800000000, -0.0000539300000000, -0.0011781200000000 ] - [ -0.0001127800000000, 0.0000542200000000, -0.0004017700000000 ] - [ 0.0002177300000000, 0.0000007400000000, -0.0007887600000000 ] - [ -0.0000038000000000, -0.0001277800000000, -0.0007755000000000 ] - [ 0.0000022500000000, -0.0000005700000000, -0.0007884600000000 ] - [ -0.0000028000000000, 0.0001273500000000, -0.0008029000000000 ] - [ -0.0002066100000000, -0.0000003500000000, -0.0007913200000000 ] - [ 0.0000927900000000, -0.0000526100000000, -0.0005863800000000 ] - [ 0.0000939400000000, 0.0000523500000000, -0.0009900800000000 ] - [ -0.0000313200000000, 0.0000001500000000, 0.0007909300000000 ] - [ 0.0000148700000000, 0.0000041300000000, 0.0007839800000000 ] - [ 0.0000151600000000, -0.0000039600000000, 0.0007971900000000 ] - [ -0.0000043800000000, -0.0000151900000000, 0.0008102700000000 ] - [ -0.0000042000000000, 0.0000153100000000, 0.0007706800000000 ] - [ 0.0000082400000000, 0.0000001000000000, 0.0007902400000000 ] - [ -0.0000111900000000, -0.0000112000000000, 0.0008034000000000 ] - [ 0.0000238000000000, 0.0000000200000000, 0.0007905200000000 ] - [ -0.0000110100000000, 0.0000112700000000, 0.0007773900000000 ] - [ -0.0001122000000000, 0.0000539900000000, -0.0006370300000000 ] - [ -0.0001137100000000, -0.0000538800000000, -0.0009445600000000 ] - [ 0.0002175100000000, -0.0000005400000000, -0.0007915100000000 ] - [ 0.0000935400000000, -0.0000531100000000, -0.0007043300000000 ] - [ -0.0002064300000000, -0.0000012600000000, -0.0007916200000000 ] - [ 0.0000927600000000, 0.0000521000000000, -0.0008799400000000 ] - [ 0.0000022000000000, 0.0000007500000000, -0.0007919000000000 ] - [ -0.0000032700000000, -0.0001269900000000, -0.0008375000000000 ] - [ -0.0000033900000000, 0.0001281400000000, -0.0007461600000000 ] - [ 0.0001408400000000, -0.0014172600000000, 0.0039794500000000 ] - [ 0.0001236200000000, 0.0014088500000000, -0.0023966900000000 ] - [ 0.0008401000000000, -0.0000020000000000, 0.0007896800000000 ] - [ 0.0001319900000000, -0.0004065500000000, 0.0009638100000000 ] - [ -0.0002545900000000, -0.0000009200000000, 0.0007929600000000 ] - [ 0.0001316900000000, 0.0004113600000000, 0.0006186800000000 ] - [ -0.0023152400000000, 0.0000114000000000, 0.0008095200000000 ] - [ 0.0009878400000000, -0.0007175300000000, -0.0000649100000000 ] - [ 0.0009952100000000, 0.0007209300000000, 0.0016539800000000 ] - [ 0.0007287500000000, -0.0009748800000000, -0.0012376600000000 ] - [ 0.0008319800000000, 0.0009380500000000, 0.0011840100000000 ] - [ -0.0009212300000000, 0.0000012300000000, 0.0000030100000000 ] - [ -0.0007706800000000, 0.0005795600000000, -0.0004493900000000 ] - [ 0.0024371200000000, -0.0000012200000000, 0.0000078900000000 ] - [ -0.0007764700000000, -0.0005861600000000, 0.0004578500000000 ] - [ 0.0002359300000000, -0.0000032300000000, 0.0000008400000000 ] - [ -0.0000787800000000, 0.0004851500000000, -0.0001493800000000 ] - [ -0.0000802800000000, -0.0004867500000000, 0.0001527600000000 ] - [ 0.0007782800000000, 0.0000004100000000, -0.0000010800000000 ] - [ -0.0003170700000000, 0.0000464800000000, -0.0002951000000000 ] - [ -0.0003201300000000, -0.0000483000000000, 0.0002935300000000 ] - [ 0.0001490700000000, 0.0002115500000000, 0.0000621800000000 ] - [ 0.0001481800000000, -0.0002094200000000, -0.0000628500000000 ] - [ -0.0001919800000000, -0.0000002400000000, 0.0000006900000000 ] - [ 0.0000584200000000, 0.0002759200000000, -0.0002317700000000 ] - [ -0.0001925900000000, 0.0000007900000000, -0.0000017300000000 ] - [ 0.0000541000000000, -0.0002754800000000, 0.0002318100000000 ] - [ 0.0000247000000000, -0.0000011800000000, -0.0000159100000000 ] - [ 0.0000250400000000, 0.0000013800000000, 0.0000142100000000 ] - [ -0.0000484300000000, 0.0000000800000000, -0.0000007500000000 ] - [ -0.0000134600000000, 0.0000200600000000, -0.0000225000000000 ] - [ 0.0000284200000000, -0.0000000600000000, -0.0000008500000000 ] - [ -0.0000133800000000, -0.0000203600000000, 0.0000209000000000 ] - [ 0.0000226400000000, -0.0000001600000000, -0.0000008900000000 ] - [ -0.0000117400000000, 0.0000231800000000, -0.0000073000000000 ] - [ -0.0000118200000000, -0.0000232500000000, 0.0000055500000000 ] - [ 0.0077374100000000, 0.0003516300000000, -0.0011502200000000 ] - [ 0.0081705600000000, -0.0000488600000000, 0.0015301600000000 ] - [ -0.0043566800000000, -0.0000155700000000, -0.0000209100000000 ] - [ -0.0007584800000000, 0.0020727500000000, -0.0000749300000000 ] - [ 0.0016468900000000, 0.0000046300000000, -0.0000044500000000 ] - [ -0.0007641100000000, -0.0020786400000000, 0.0000583400000000 ] - [ 0.0083023100000000, -0.0000028100000000, 0.0000265700000000 ] - [ -0.0030725500000000, 0.0027371900000000, -0.0013166700000000 ] - [ -0.0030528900000000, -0.0027011700000000, 0.0012912800000000 ] - [ 0.0000562600000000, -0.0000101800000000, 0.0000777800000000 ] - [ 0.0000569300000000, 0.0000102700000000, -0.0000795700000000 ] - [ -0.0001106700000000, -0.0000002100000000, -0.0000010100000000 ] - [ -0.0000353600000000, 0.0000520900000000, 0.0000181200000000 ] - [ 0.0000743400000000, 0.0000001200000000, -0.0000009100000000 ] - [ -0.0000353200000000, -0.0000523800000000, -0.0000194800000000 ] - [ 0.0000551500000000, -0.0000001200000000, -0.0000004200000000 ] - [ -0.0000279100000000, 0.0000478300000000, -0.0000716200000000 ] - [ -0.0000284600000000, -0.0000474300000000, 0.0000698800000000 ] - [ 0.0010485900000000, 0.0000016900000000, -0.0000022000000000 ] - [ -0.0005125500000000, -0.0000197100000000, 0.0006672400000000 ] - [ -0.0005164600000000, 0.0000231500000000, -0.0006591900000000 ] - [ 0.0001697200000000, 0.0005114600000000, -0.0003393400000000 ] - [ 0.0001722800000000, -0.0005117900000000, 0.0003491100000000 ] - [ -0.0002951800000000, -0.0000006800000000, 0.0000066300000000 ] - [ 0.0002909600000000, 0.0003458900000000, 0.0003220200000000 ] - [ -0.0005900600000000, -0.0000009900000000, 0.0000031900000000 ] - [ 0.0002888100000000, -0.0003512600000000, -0.0003159500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0708934300000000 ] - [ -0.0007574400000000, -0.0003393100000000, -0.0038769300000000 ] - [ 0.0007574400000000, -0.0003393100000000, -0.0038769300000000 ] - [ 0.0006725700000000, -0.0004863100000000, -0.0038769300000000 ] - [ -0.0006725700000000, -0.0004863100000000, -0.0038769300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017651500000000 ] - [ -0.0000848700000000, 0.0008256200000000, -0.0038769300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017690800000000 ] - [ 0.0000848700000000, 0.0008256200000000, -0.0038769300000000 ] - [ -0.0099085400000000, -0.0057207000000000, 0.0113638100000000 ] - [ 0.0099085400000000, -0.0057207000000000, 0.0113638100000000 ] - [ 0.0000000000000000, -0.0000110800000000, 0.0011026000000000 ] - [ -0.0016323700000000, 0.0009424500000000, 0.0018125700000000 ] - [ 0.0000000000000000, 0.0114414000000000, 0.0113638100000000 ] - [ 0.0016323700000000, 0.0009424500000000, 0.0018125700000000 ] - [ 0.0000000000000000, -0.0018849000000000, 0.0018125700000000 ] - [ 0.0000095900000000, 0.0000055400000000, 0.0011026000000000 ] - [ -0.0000095900000000, 0.0000055400000000, 0.0011026000000000 ] - [ -0.0001557700000000, 0.0000899300000000, -0.0000642200000000 ] - [ 0.0001557700000000, 0.0000899300000000, -0.0000642200000000 ] - [ 0.0000000000000000, 0.0000543100000000, -0.0003538700000000 ] - [ -0.0000470300000000, -0.0000271500000000, -0.0003538700000000 ] - [ 0.0000000000000000, 0.0001016300000000, -0.0003478200000000 ] - [ 0.0000470300000000, -0.0000271500000000, -0.0003538700000000 ] - [ 0.0000000000000000, -0.0001798700000000, -0.0000642200000000 ] - [ 0.0000880100000000, -0.0000508200000000, -0.0003478200000000 ] - [ -0.0000880100000000, -0.0000508200000000, -0.0003478200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014535600000000 ] - [ -0.0000064200000000, -0.0000186600000000, 0.0013220300000000 ] - [ 0.0000064200000000, -0.0000186600000000, 0.0013220300000000 ] - [ 0.0000193700000000, 0.0000037600000000, 0.0013220300000000 ] - [ -0.0000193700000000, 0.0000037600000000, 0.0013220300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012556600000000 ] - [ 0.0000129400000000, 0.0000148900000000, 0.0013220300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013062400000000 ] - [ -0.0000129400000000, 0.0000148900000000, 0.0013220300000000 ] - [ 0.0003841700000000, 0.0002218000000000, -0.0000680300000000 ] - [ -0.0003841700000000, 0.0002218000000000, -0.0000680300000000 ] - [ 0.0000000000000000, -0.0000153000000000, -0.0003548400000000 ] - [ 0.0002013100000000, -0.0001162300000000, -0.0003495300000000 ] - [ 0.0000000000000000, -0.0004436000000000, -0.0000680300000000 ] - [ -0.0002013100000000, -0.0001162300000000, -0.0003495300000000 ] - [ 0.0000000000000000, 0.0002324500000000, -0.0003495300000000 ] - [ 0.0000132500000000, 0.0000076500000000, -0.0003548400000000 ] - [ -0.0000132500000000, 0.0000076500000000, -0.0003548400000000 ] - [ 0.0031666000000000, -0.0018282400000000, 0.0043467100000000 ] - [ -0.0031666000000000, -0.0018282400000000, 0.0043467100000000 ] - [ 0.0000000000000000, -0.0001994000000000, 0.0002098400000000 ] - [ 0.0001726900000000, 0.0000997000000000, 0.0002098400000000 ] - [ 0.0000000000000000, -0.0009917200000000, 0.0006878000000000 ] - [ -0.0001726900000000, 0.0000997000000000, 0.0002098400000000 ] - [ 0.0000000000000000, 0.0036564800000000, 0.0043467100000000 ] - [ -0.0008588600000000, 0.0004958600000000, 0.0006878000000000 ] - [ 0.0008588600000000, 0.0004958600000000, 0.0006878000000000 ] - [ -0.0012112400000000, -0.0006993100000000, 0.0013154100000000 ] - [ 0.0012112400000000, -0.0006993100000000, 0.0013154100000000 ] - [ 0.0000000000000000, 0.0000419200000000, 0.0007360600000000 ] - [ -0.0003733900000000, 0.0002155800000000, 0.0006870400000000 ] - [ 0.0000000000000000, 0.0013986200000000, 0.0013154100000000 ] - [ 0.0003733900000000, 0.0002155800000000, 0.0006870400000000 ] - [ 0.0000000000000000, -0.0004311500000000, 0.0006870400000000 ] - [ -0.0000363100000000, -0.0000209600000000, 0.0007360600000000 ] - [ 0.0000363100000000, -0.0000209600000000, 0.0007360600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010914800000000 ] - [ -0.0002569900000000, -0.0000437600000000, -0.0003997900000000 ] - [ 0.0002569900000000, -0.0000437600000000, -0.0003997900000000 ] - [ 0.0001663900000000, -0.0002006800000000, -0.0003997900000000 ] - [ -0.0001663900000000, -0.0002006800000000, -0.0003997900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001034000000000 ] - [ -0.0000906000000000, 0.0002444400000000, -0.0003997900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002134400000000 ] - [ 0.0000906000000000, 0.0002444400000000, -0.0003997900000000 ] - [ -0.0000821400000000, 0.0000474200000000, -0.0004146000000000 ] - [ 0.0000821400000000, 0.0000474200000000, -0.0004146000000000 ] - [ 0.0000000000000000, 0.0000359700000000, -0.0003542400000000 ] - [ -0.0000311500000000, -0.0000179800000000, -0.0003542400000000 ] - [ 0.0000000000000000, 0.0000281300000000, -0.0004003700000000 ] - [ 0.0000311500000000, -0.0000179800000000, -0.0003542400000000 ] - [ 0.0000000000000000, -0.0000948500000000, -0.0004146000000000 ] - [ 0.0000243600000000, -0.0000140600000000, -0.0004003700000000 ] - [ -0.0000243600000000, -0.0000140600000000, -0.0004003700000000 ] - [ -0.0035235500000000, 0.0020343200000000, 0.0126519600000000 ] - [ 0.0035235500000000, 0.0020343200000000, 0.0126519600000000 ] - [ 0.0000000000000000, 0.0001687800000000, 0.0008099700000000 ] - [ -0.0001461700000000, -0.0000843900000000, 0.0008099700000000 ] - [ 0.0000000000000000, -0.0015285800000000, 0.0010482900000000 ] - [ 0.0001461700000000, -0.0000843900000000, 0.0008099700000000 ] - [ 0.0000000000000000, -0.0040686400000000, 0.0126519600000000 ] - [ -0.0013237900000000, 0.0007642900000000, 0.0010482900000000 ] - [ 0.0013237900000000, 0.0007642900000000, 0.0010482900000000 ] - [ 0.0000622000000000, 0.0000359100000000, -0.0007543600000000 ] - [ -0.0000622000000000, 0.0000359100000000, -0.0007543600000000 ] - [ 0.0000000000000000, 0.0000267800000000, -0.0006480800000000 ] - [ 0.0000484400000000, -0.0000279700000000, -0.0006799400000000 ] - [ 0.0000000000000000, -0.0000718300000000, -0.0007543600000000 ] - [ -0.0000484400000000, -0.0000279700000000, -0.0006799400000000 ] - [ 0.0000000000000000, 0.0000559300000000, -0.0006799400000000 ] - [ -0.0000232000000000, -0.0000133900000000, -0.0006480800000000 ] - [ 0.0000232000000000, -0.0000133900000000, -0.0006480800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030929500000000 ] - [ 0.0008394400000000, -0.0000168300000000, -0.0005199000000000 ] - [ -0.0008394400000000, -0.0000168300000000, -0.0005199000000000 ] - [ -0.0004051500000000, 0.0007353900000000, -0.0005199000000000 ] - [ 0.0004051500000000, 0.0007353900000000, -0.0005199000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001207000000000 ] - [ 0.0004342900000000, -0.0007185600000000, -0.0005199000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003061900000000 ] - [ -0.0004342900000000, -0.0007185600000000, -0.0005199000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0686758800000000 ] - [ 0.0007103900000000, 0.0003492900000000, 0.0023209200000000 ] - [ -0.0007103900000000, 0.0003492900000000, 0.0023209200000000 ] - [ -0.0006576900000000, 0.0004405700000000, 0.0023209200000000 ] - [ 0.0006576900000000, 0.0004405700000000, 0.0023209200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002100400000000 ] - [ 0.0000527000000000, -0.0007898600000000, 0.0023209200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002056300000000 ] - [ -0.0000527000000000, -0.0007898600000000, 0.0023209200000000 ] - [ 0.0097932300000000, 0.0056541200000000, -0.0097523700000000 ] - [ -0.0097932300000000, 0.0056541200000000, -0.0097523700000000 ] - [ 0.0000000000000000, 0.0000162700000000, 0.0004593100000000 ] - [ 0.0016298400000000, -0.0009409900000000, -0.0002463800000000 ] - [ 0.0000000000000000, -0.0113082400000000, -0.0097523700000000 ] - [ -0.0016298400000000, -0.0009409900000000, -0.0002463800000000 ] - [ 0.0000000000000000, 0.0018819800000000, -0.0002463800000000 ] - [ -0.0000140900000000, -0.0000081300000000, 0.0004593100000000 ] - [ 0.0000140900000000, -0.0000081300000000, 0.0004593100000000 ] - [ 0.0001515600000000, -0.0000875100000000, -0.0014995700000000 ] - [ -0.0001515600000000, -0.0000875100000000, -0.0014995700000000 ] - [ 0.0000000000000000, -0.0000516200000000, -0.0012128400000000 ] - [ 0.0000447100000000, 0.0000258100000000, -0.0012128400000000 ] - [ 0.0000000000000000, -0.0001011000000000, -0.0012157900000000 ] - [ -0.0000447100000000, 0.0000258100000000, -0.0012128400000000 ] - [ 0.0000000000000000, 0.0001750100000000, -0.0014995700000000 ] - [ -0.0000875600000000, 0.0000505500000000, -0.0012157900000000 ] - [ 0.0000875600000000, 0.0000505500000000, -0.0012157900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001023800000000 ] - [ 0.0000077600000000, 0.0000187100000000, 0.0002366700000000 ] - [ -0.0000077600000000, 0.0000187100000000, 0.0002366700000000 ] - [ -0.0000200800000000, -0.0000026300000000, 0.0002366700000000 ] - [ 0.0000200800000000, -0.0000026300000000, 0.0002366700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003016800000000 ] - [ -0.0000123200000000, -0.0000160700000000, 0.0002366700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002506700000000 ] - [ 0.0000123200000000, -0.0000160700000000, 0.0002366700000000 ] - [ -0.0003901700000000, -0.0002252700000000, -0.0015035300000000 ] - [ 0.0003901700000000, -0.0002252700000000, -0.0015035300000000 ] - [ 0.0000000000000000, 0.0000148100000000, -0.0012138800000000 ] - [ -0.0002045800000000, 0.0001181100000000, -0.0012183100000000 ] - [ 0.0000000000000000, 0.0004505300000000, -0.0015035300000000 ] - [ 0.0002045800000000, 0.0001181100000000, -0.0012183100000000 ] - [ 0.0000000000000000, -0.0002362300000000, -0.0012183100000000 ] - [ -0.0000128200000000, -0.0000074000000000, -0.0012138800000000 ] - [ 0.0000128200000000, -0.0000074000000000, -0.0012138800000000 ] - [ -0.0032080300000000, 0.0018521600000000, -0.0028102800000000 ] - [ 0.0032080300000000, 0.0018521600000000, -0.0028102800000000 ] - [ 0.0000000000000000, 0.0002025600000000, 0.0013637200000000 ] - [ -0.0001754200000000, -0.0001012800000000, 0.0013637200000000 ] - [ 0.0000000000000000, 0.0009942600000000, 0.0008882600000000 ] - [ 0.0001754200000000, -0.0001012800000000, 0.0013637200000000 ] - [ 0.0000000000000000, -0.0037043200000000, -0.0028102800000000 ] - [ 0.0008610500000000, -0.0004971300000000, 0.0008882600000000 ] - [ -0.0008610500000000, -0.0004971300000000, 0.0008882600000000 ] - [ 0.0011692100000000, 0.0006750400000000, -0.0013652900000000 ] - [ -0.0011692100000000, 0.0006750400000000, -0.0013652900000000 ] - [ 0.0000000000000000, -0.0000427300000000, -0.0007396800000000 ] - [ 0.0003752100000000, -0.0002166300000000, -0.0006923000000000 ] - [ 0.0000000000000000, -0.0013500800000000, -0.0013652900000000 ] - [ -0.0003752100000000, -0.0002166300000000, -0.0006923000000000 ] - [ 0.0000000000000000, 0.0004332600000000, -0.0006923000000000 ] - [ 0.0000370100000000, 0.0000213700000000, -0.0007396800000000 ] - [ -0.0000370100000000, 0.0000213700000000, -0.0007396800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010785700000000 ] - [ 0.0002552000000000, 0.0000407800000000, 0.0004035000000000 ] - [ -0.0002552000000000, 0.0000407800000000, 0.0004035000000000 ] - [ -0.0001629200000000, 0.0002006200000000, 0.0004035000000000 ] - [ 0.0001629200000000, 0.0002006200000000, 0.0004035000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001113400000000 ] - [ 0.0000922800000000, -0.0002414000000000, 0.0004035000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002164300000000 ] - [ -0.0000922800000000, -0.0002414000000000, 0.0004035000000000 ] - [ 0.0000837300000000, -0.0000483400000000, 0.0004164700000000 ] - [ -0.0000837300000000, -0.0000483400000000, 0.0004164700000000 ] - [ 0.0000000000000000, -0.0000362400000000, 0.0003550600000000 ] - [ 0.0000313900000000, 0.0000181200000000, 0.0003550600000000 ] - [ 0.0000000000000000, -0.0000289000000000, 0.0004019800000000 ] - [ -0.0000313900000000, 0.0000181200000000, 0.0003550600000000 ] - [ 0.0000000000000000, 0.0000966900000000, 0.0004164700000000 ] - [ -0.0000250300000000, 0.0000144500000000, 0.0004019800000000 ] - [ 0.0000250300000000, 0.0000144500000000, 0.0004019800000000 ] - [ 0.0031520000000000, -0.0018198100000000, -0.0124530700000000 ] - [ -0.0031520000000000, -0.0018198100000000, -0.0124530700000000 ] - [ 0.0000000000000000, -0.0001706500000000, -0.0008223000000000 ] - [ 0.0001477800000000, 0.0000853200000000, -0.0008223000000000 ] - [ 0.0000000000000000, 0.0015284500000000, -0.0010443000000000 ] - [ -0.0001477800000000, 0.0000853200000000, -0.0008223000000000 ] - [ 0.0000000000000000, 0.0036396100000000, -0.0124530700000000 ] - [ 0.0013236800000000, -0.0007642300000000, -0.0010443000000000 ] - [ -0.0013236800000000, -0.0007642300000000, -0.0010443000000000 ] - [ -0.0000602000000000, -0.0000347500000000, 0.0007572400000000 ] - [ 0.0000602000000000, -0.0000347500000000, 0.0007572400000000 ] - [ 0.0000000000000000, -0.0000273200000000, 0.0006528300000000 ] - [ -0.0000460500000000, 0.0000265900000000, 0.0006845400000000 ] - [ 0.0000000000000000, 0.0000695100000000, 0.0007572400000000 ] - [ 0.0000460500000000, 0.0000265900000000, 0.0006845400000000 ] - [ 0.0000000000000000, -0.0000531700000000, 0.0006845400000000 ] - [ 0.0000236600000000, 0.0000136600000000, 0.0006528300000000 ] - [ -0.0000236600000000, 0.0000136600000000, 0.0006528300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031431500000000 ] - [ -0.0008471600000000, 0.0000195100000000, 0.0005284600000000 ] - [ 0.0008471600000000, 0.0000195100000000, 0.0005284600000000 ] - [ 0.0004066800000000, -0.0007434200000000, 0.0005284600000000 ] - [ -0.0004066800000000, -0.0007434200000000, 0.0005284600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001132600000000 ] - [ -0.0004404800000000, 0.0007239100000000, 0.0005284600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003115800000000 ] - [ 0.0004404800000000, 0.0007239100000000, 0.0005284600000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008150900000000, -0.0009384900000000, -0.0019432700000000 ] - [ -0.0009212700000000, -0.0000016800000000, -0.0007844300000000 ] - [ 0.0007451800000000, 0.0009743200000000, 0.0004375000000000 ] - [ 0.0002361600000000, 0.0000010900000000, -0.0007820700000000 ] - [ -0.0000804900000000, -0.0004863600000000, -0.0007458800000000 ] - [ -0.0000789300000000, 0.0004853500000000, -0.0008192600000000 ] - [ -0.0007753600000000, 0.0005863100000000, -0.0011592800000000 ] - [ -0.0007716000000000, -0.0005797000000000, -0.0004106500000000 ] - [ 0.0024368700000000, -0.0000011500000000, -0.0007828300000000 ] - [ 0.0007782300000000, -0.0000003500000000, 0.0007824900000000 ] - [ -0.0003184800000000, 0.0000590700000000, 0.0005246400000000 ] - [ -0.0003187300000000, -0.0000594700000000, 0.0010367200000000 ] - [ 0.0001482400000000, 0.0002222900000000, 0.0009455700000000 ] - [ 0.0001487700000000, -0.0002223300000000, 0.0006159400000000 ] - [ -0.0001918600000000, -0.0000003800000000, 0.0007806700000000 ] - [ 0.0000570500000000, 0.0002642000000000, 0.0006902100000000 ] - [ -0.0001925300000000, 0.0000004700000000, 0.0007810000000000 ] - [ 0.0000554500000000, -0.0002633500000000, 0.0008728500000000 ] - [ 0.0000225500000000, -0.0000006400000000, -0.0007781400000000 ] - [ -0.0000117200000000, -0.0000229100000000, -0.0008030600000000 ] - [ -0.0000117900000000, 0.0000233900000000, -0.0007535800000000 ] - [ -0.0000135400000000, 0.0000202800000000, -0.0008092900000000 ] - [ -0.0000133900000000, -0.0000201900000000, -0.0007467900000000 ] - [ 0.0000283700000000, -0.0000000400000000, -0.0007781600000000 ] - [ 0.0000243100000000, -0.0000012400000000, -0.0008616100000000 ] - [ -0.0000486800000000, -0.0000001900000000, -0.0007786600000000 ] - [ 0.0000253500000000, 0.0000012000000000, -0.0006955500000000 ] - [ 0.0000243100000000, 0.0000012400000000, 0.0008616100000000 ] - [ -0.0000486800000000, 0.0000001900000000, 0.0007786600000000 ] - [ 0.0000253500000000, -0.0000012000000000, 0.0006955500000000 ] - [ 0.0000283700000000, 0.0000000400000000, 0.0007781600000000 ] - [ -0.0000135400000000, -0.0000202800000000, 0.0008092900000000 ] - [ -0.0000133900000000, 0.0000201900000000, 0.0007467900000000 ] - [ -0.0000117200000000, 0.0000229100000000, 0.0008030600000000 ] - [ -0.0000117900000000, -0.0000233900000000, 0.0007535800000000 ] - [ 0.0000225500000000, 0.0000006400000000, 0.0007781400000000 ] - [ 0.0007782300000000, 0.0000003500000000, -0.0007824900000000 ] - [ -0.0003184800000000, -0.0000590700000000, -0.0005246400000000 ] - [ -0.0003187300000000, 0.0000594700000000, -0.0010367200000000 ] - [ 0.0000554500000000, 0.0002633500000000, -0.0008728500000000 ] - [ 0.0000570500000000, -0.0002642000000000, -0.0006902100000000 ] - [ -0.0001925300000000, -0.0000004700000000, -0.0007810000000000 ] - [ 0.0001487700000000, 0.0002223300000000, -0.0006159400000000 ] - [ -0.0001918600000000, 0.0000003800000000, -0.0007806700000000 ] - [ 0.0001482400000000, -0.0002222900000000, -0.0009455700000000 ] - [ 0.0024368700000000, 0.0000011500000000, 0.0007828300000000 ] - [ -0.0007753600000000, -0.0005863100000000, 0.0011592800000000 ] - [ -0.0007716000000000, 0.0005797000000000, 0.0004106500000000 ] - [ -0.0000804900000000, 0.0004863600000000, 0.0007458800000000 ] - [ -0.0000789300000000, -0.0004853500000000, 0.0008192600000000 ] - [ 0.0002361600000000, -0.0000010900000000, 0.0007820700000000 ] - [ 0.0008150900000000, 0.0009384900000000, 0.0019432700000000 ] - [ -0.0009212700000000, 0.0000016800000000, 0.0007844300000000 ] - [ 0.0007451800000000, -0.0009743200000000, -0.0004375000000000 ] - [ -0.0119240000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012070200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011945900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000664200000000, -0.0006541200000000, 0.0000381600000000 ] - [ 0.0000648000000000, 0.0006566200000000, -0.0000380400000000 ] - [ 0.0001384700000000, 0.0000005800000000, 0.0000000800000000 ] - [ 0.0000648000000000, -0.0006566200000000, 0.0000380400000000 ] - [ 0.0001384700000000, -0.0000005800000000, -0.0000000800000000 ] - [ 0.0000664200000000, 0.0006541200000000, -0.0000381600000000 ] - [ -0.0000452800000000, 0.0000401500000000, 0.0000322000000000 ] - [ 0.0000967200000000, 0.0000001500000000, 0.0000003900000000 ] - [ -0.0000451400000000, -0.0000399100000000, -0.0000314000000000 ] - [ -0.0000033300000000, -0.0000001600000000, 0.0000003500000000 ] - [ 0.0000097300000000, 0.0000502700000000, -0.0000324800000000 ] - [ 0.0000095800000000, -0.0000502500000000, 0.0000330100000000 ] - [ 0.0000564500000000, -0.0000346200000000, 0.0000615200000000 ] - [ 0.0000566900000000, 0.0000345600000000, -0.0000606600000000 ] - [ -0.0001145200000000, -0.0000001100000000, 0.0000004200000000 ] - [ -0.0001145200000000, 0.0000001100000000, -0.0000004200000000 ] - [ 0.0000564500000000, 0.0000346200000000, -0.0000615200000000 ] - [ 0.0000566900000000, -0.0000345600000000, 0.0000606600000000 ] - [ 0.0000097300000000, -0.0000502700000000, 0.0000324800000000 ] - [ 0.0000095800000000, 0.0000502500000000, -0.0000330100000000 ] - [ -0.0000033300000000, 0.0000001600000000, -0.0000003500000000 ] - [ -0.0000452800000000, -0.0000401500000000, -0.0000322000000000 ] - [ 0.0000967200000000, -0.0000001500000000, -0.0000003900000000 ] - [ -0.0000451400000000, 0.0000399100000000, 0.0000314000000000 ] - [ -0.0015476800000000, -0.0000020400000000, -0.0000090700000000 ] - [ 0.0016977400000000, 0.0009238400000000, 0.0009556700000000 ] - [ 0.0016922400000000, -0.0009206100000000, -0.0009617000000000 ] - [ 0.0000999800000000, -0.0003316100000000, 0.0000160700000000 ] - [ 0.0001005300000000, 0.0003299900000000, -0.0000240500000000 ] - [ 0.0000976400000000, 0.0000042300000000, -0.0000070000000000 ] - [ -0.0000618600000000, -0.0008608700000000, 0.0017838600000000 ] - [ 0.0006731400000000, -0.0000006000000000, -0.0000029200000000 ] - [ -0.0000547200000000, 0.0008589900000000, -0.0017889300000000 ] - [ -0.0000416600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000201600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000204500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000082800000000, -0.0000164200000000, 0.0000267200000000 ] - [ -0.0000081000000000, 0.0000166300000000, -0.0000266700000000 ] - [ 0.0000172600000000, 0.0000001500000000, -0.0000000200000000 ] - [ -0.0000081000000000, -0.0000166300000000, 0.0000266700000000 ] - [ 0.0000172600000000, -0.0000001500000000, 0.0000000200000000 ] - [ -0.0000082800000000, 0.0000164200000000, -0.0000267200000000 ] - [ -0.0000618600000000, 0.0008608700000000, -0.0017838600000000 ] - [ 0.0006731400000000, 0.0000006000000000, 0.0000029200000000 ] - [ -0.0000547200000000, -0.0008589900000000, 0.0017889300000000 ] - [ 0.0000976400000000, -0.0000042300000000, 0.0000070000000000 ] - [ 0.0000999800000000, 0.0003316100000000, -0.0000160700000000 ] - [ 0.0001005300000000, -0.0003299900000000, 0.0000240500000000 ] - [ 0.0016977400000000, -0.0009238400000000, -0.0009556700000000 ] - [ 0.0016922400000000, 0.0009206100000000, 0.0009617000000000 ] - [ -0.0015476800000000, 0.0000020400000000, 0.0000090700000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0011863200000000, -0.0006849200000000, 0.0005754400000000 ] - [ 0.0000000000000000, 0.0001742000000000, -0.0000486900000000 ] - [ 0.0011863200000000, -0.0006849200000000, 0.0005754400000000 ] - [ 0.0000000000000000, -0.0005234500000000, -0.0000960700000000 ] - [ 0.0001508600000000, -0.0000871000000000, -0.0000486900000000 ] - [ -0.0001508600000000, -0.0000871000000000, -0.0000486900000000 ] - [ -0.0004533200000000, 0.0002617200000000, -0.0000960700000000 ] - [ 0.0004533200000000, 0.0002617200000000, -0.0000960700000000 ] - [ 0.0000000000000000, 0.0013698400000000, 0.0005754400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003038600000000 ] - [ -0.0002946700000000, 0.0000972200000000, 0.0003850500000000 ] - [ 0.0002946700000000, 0.0000972200000000, 0.0003850500000000 ] - [ 0.0000631400000000, -0.0003038000000000, 0.0003850500000000 ] - [ -0.0000631400000000, -0.0003038000000000, 0.0003850500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006794600000000 ] - [ -0.0002315300000000, 0.0002065800000000, 0.0003850500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005715700000000 ] - [ 0.0002315300000000, 0.0002065800000000, 0.0003850500000000 ] - [ 0.0000000000000000, -0.0000165600000000, -0.0011998700000000 ] - [ 0.0000064600000000, 0.0000037300000000, -0.0011844400000000 ] - [ -0.0000064600000000, 0.0000037300000000, -0.0011844400000000 ] - [ -0.0000222100000000, -0.0000128300000000, -0.0011388700000000 ] - [ 0.0000222100000000, -0.0000128300000000, -0.0011388700000000 ] - [ 0.0000000000000000, -0.0000074600000000, -0.0011844400000000 ] - [ -0.0000143400000000, 0.0000082800000000, -0.0011998700000000 ] - [ 0.0000000000000000, 0.0000256500000000, -0.0011388700000000 ] - [ 0.0000143400000000, 0.0000082800000000, -0.0011998700000000 ] - [ 0.0000157400000000, 0.0000090900000000, 0.0003687400000000 ] - [ 0.0000000000000000, 0.0000251700000000, 0.0004287100000000 ] - [ -0.0000157400000000, 0.0000090900000000, 0.0003687400000000 ] - [ 0.0000000000000000, -0.0000083300000000, 0.0003831400000000 ] - [ 0.0000218000000000, -0.0000125900000000, 0.0004287100000000 ] - [ -0.0000218000000000, -0.0000125900000000, 0.0004287100000000 ] - [ -0.0000072200000000, 0.0000041700000000, 0.0003831400000000 ] - [ 0.0000072200000000, 0.0000041700000000, 0.0003831400000000 ] - [ 0.0000000000000000, -0.0000181700000000, 0.0003687400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018665500000000 ] - [ 0.0002936100000000, 0.0000980800000000, -0.0011882700000000 ] - [ -0.0002936100000000, 0.0000980800000000, -0.0011882700000000 ] - [ -0.0002317500000000, 0.0002052300000000, -0.0011882700000000 ] - [ 0.0002317500000000, 0.0002052300000000, -0.0011882700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010016700000000 ] - [ 0.0000618700000000, -0.0003033100000000, -0.0011882700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008943700000000 ] - [ -0.0000618700000000, -0.0003033100000000, -0.0011882700000000 ] - [ 0.0000000000000000, 0.0014267400000000, 0.0021044200000000 ] - [ 0.0004538200000000, 0.0002620200000000, 0.0014757000000000 ] - [ -0.0004538200000000, 0.0002620200000000, 0.0014757000000000 ] - [ -0.0001511700000000, -0.0000872800000000, 0.0015243400000000 ] - [ 0.0001511700000000, -0.0000872800000000, 0.0015243400000000 ] - [ 0.0000000000000000, -0.0005240300000000, 0.0014757000000000 ] - [ 0.0012355900000000, -0.0007133700000000, 0.0021044200000000 ] - [ 0.0000000000000000, 0.0001745600000000, 0.0015243400000000 ] - [ -0.0012355900000000, -0.0007133700000000, 0.0021044200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0172961900000000 ] - [ -0.0000018900000000, -0.0000440400000000, -0.0006147800000000 ] - [ 0.0000018900000000, -0.0000440400000000, -0.0006147800000000 ] - [ 0.0000390900000000, 0.0000203900000000, -0.0006147800000000 ] - [ -0.0000390900000000, 0.0000203900000000, -0.0006147800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004517400000000 ] - [ 0.0000372000000000, 0.0000236500000000, -0.0006147800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004521300000000 ] - [ -0.0000372000000000, 0.0000236500000000, -0.0006147800000000 ] - [ 0.0000318100000000, 0.0000183700000000, 0.0002936500000000 ] - [ 0.0000000000000000, -0.0000377000000000, 0.0003063500000000 ] - [ -0.0000318100000000, 0.0000183700000000, 0.0002936500000000 ] - [ 0.0000000000000000, 0.0000705700000000, 0.0002511800000000 ] - [ -0.0000326500000000, 0.0000188500000000, 0.0003063500000000 ] - [ 0.0000326500000000, 0.0000188500000000, 0.0003063500000000 ] - [ 0.0000611200000000, -0.0000352900000000, 0.0002511800000000 ] - [ -0.0000611200000000, -0.0000352900000000, 0.0002511800000000 ] - [ 0.0000000000000000, -0.0000367300000000, 0.0002936500000000 ] - [ 0.0000000000000000, -0.0000366600000000, 0.0002927900000000 ] - [ -0.0000610200000000, -0.0000352300000000, 0.0002504900000000 ] - [ 0.0000610200000000, -0.0000352300000000, 0.0002504900000000 ] - [ 0.0000328300000000, 0.0000189600000000, 0.0003056100000000 ] - [ -0.0000328300000000, 0.0000189600000000, 0.0003056100000000 ] - [ 0.0000000000000000, 0.0000704600000000, 0.0002504900000000 ] - [ -0.0000317400000000, 0.0000183300000000, 0.0002927900000000 ] - [ 0.0000000000000000, -0.0000379100000000, 0.0003056100000000 ] - [ 0.0000317400000000, 0.0000183300000000, 0.0002927900000000 ] - [ 0.0000000000000000, 0.0015634200000000, 0.0014802400000000 ] - [ 0.0010631300000000, 0.0006138000000000, 0.0005201200000000 ] - [ -0.0010631300000000, 0.0006138000000000, 0.0005201200000000 ] - [ 0.0001360500000000, 0.0000785500000000, -0.0002887200000000 ] - [ -0.0001360500000000, 0.0000785500000000, -0.0002887200000000 ] - [ 0.0000000000000000, -0.0012276000000000, 0.0005201200000000 ] - [ 0.0013539600000000, -0.0007817100000000, 0.0014802400000000 ] - [ 0.0000000000000000, -0.0001570900000000, -0.0002887200000000 ] - [ -0.0013539600000000, -0.0007817100000000, 0.0014802400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004991800000000 ] - [ 0.0000000800000000, -0.0000166900000000, 0.0005012400000000 ] - [ -0.0000000800000000, -0.0000166900000000, 0.0005012400000000 ] - [ 0.0000144100000000, 0.0000084200000000, 0.0005012400000000 ] - [ -0.0000144100000000, 0.0000084200000000, 0.0005012400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004999700000000 ] - [ 0.0000144900000000, 0.0000082800000000, 0.0005012400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005001500000000 ] - [ -0.0000144900000000, 0.0000082800000000, 0.0005012400000000 ] - [ -0.0013450000000000, -0.0007765400000000, 0.0014850600000000 ] - [ 0.0000000000000000, -0.0001579200000000, -0.0002776400000000 ] - [ 0.0013450000000000, -0.0007765400000000, 0.0014850600000000 ] - [ 0.0000000000000000, -0.0012249500000000, 0.0005272200000000 ] - [ -0.0001367600000000, 0.0000789600000000, -0.0002776400000000 ] - [ 0.0001367600000000, 0.0000789600000000, -0.0002776400000000 ] - [ -0.0010608400000000, 0.0006124700000000, 0.0005272200000000 ] - [ 0.0010608400000000, 0.0006124700000000, 0.0005272200000000 ] - [ 0.0000000000000000, 0.0015530700000000, 0.0014850600000000 ]- atom: 82 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0081647300000000, 0.0000629800000000, -0.0043089000000000 ] - [ -0.0043566700000000, 0.0000019300000000, -0.0007912000000000 ] - [ 0.0077431100000000, -0.0003377600000000, 0.0023684900000000 ] - [ 0.0083022200000000, -0.0000173900000000, -0.0007661300000000 ] - [ -0.0030665300000000, -0.0027308800000000, 0.0005359600000000 ] - [ -0.0030588600000000, 0.0027073800000000, -0.0021113400000000 ] - [ -0.0007634000000000, 0.0020843400000000, -0.0009404800000000 ] - [ -0.0007597500000000, -0.0020670800000000, -0.0006468200000000 ] - [ 0.0016469800000000, -0.0000016700000000, -0.0007972800000000 ] - [ 0.0083022200000000, 0.0000173900000000, 0.0007661300000000 ] - [ -0.0030665300000000, 0.0027308800000000, -0.0005359600000000 ] - [ -0.0030588600000000, -0.0027073800000000, 0.0021113400000000 ] - [ 0.0077431100000000, 0.0003377600000000, -0.0023684900000000 ] - [ 0.0081647300000000, -0.0000629800000000, 0.0043089000000000 ] - [ -0.0043566700000000, -0.0000019300000000, 0.0007912000000000 ] - [ -0.0007597500000000, 0.0020670800000000, 0.0006468200000000 ] - [ 0.0016469800000000, 0.0000016700000000, 0.0007972800000000 ] - [ -0.0007634000000000, -0.0020843400000000, 0.0009404800000000 ] - [ 0.0010486000000000, 0.0000027900000000, -0.0007884600000000 ] - [ -0.0005140800000000, 0.0001178700000000, -0.0016341900000000 ] - [ -0.0005144300000000, -0.0001138300000000, 0.0000522900000000 ] - [ 0.0002898500000000, 0.0004409300000000, -0.0003539500000000 ] - [ 0.0002900400000000, -0.0004450500000000, -0.0012286300000000 ] - [ -0.0005896400000000, -0.0000035100000000, -0.0007893200000000 ] - [ 0.0001733200000000, 0.0004171700000000, -0.0011925300000000 ] - [ -0.0002950000000000, -0.0000000800000000, -0.0007889100000000 ] - [ 0.0001689300000000, -0.0004169800000000, -0.0003810500000000 ] - [ 0.0000568100000000, 0.0000105300000000, 0.0007276500000000 ] - [ -0.0001108800000000, 0.0000000500000000, 0.0007886100000000 ] - [ 0.0000563900000000, -0.0000097400000000, 0.0008502400000000 ] - [ 0.0000741900000000, 0.0000001400000000, 0.0007885000000000 ] - [ -0.0000355500000000, -0.0000523000000000, 0.0007415200000000 ] - [ -0.0000352500000000, 0.0000523800000000, 0.0008355300000000 ] - [ -0.0000281700000000, 0.0000473200000000, 0.0007650300000000 ] - [ -0.0000285900000000, -0.0000477500000000, 0.0008122600000000 ] - [ 0.0000553800000000, -0.0000002400000000, 0.0007891500000000 ] - [ 0.0000741900000000, -0.0000001400000000, -0.0007885000000000 ] - [ -0.0000355500000000, 0.0000523000000000, -0.0007415200000000 ] - [ -0.0000352500000000, -0.0000523800000000, -0.0008355300000000 ] - [ 0.0000563900000000, 0.0000097400000000, -0.0008502400000000 ] - [ 0.0000568100000000, -0.0000105300000000, -0.0007276500000000 ] - [ -0.0001108800000000, -0.0000000500000000, -0.0007886100000000 ] - [ -0.0000285900000000, 0.0000477500000000, -0.0008122600000000 ] - [ 0.0000553800000000, 0.0000002400000000, -0.0007891500000000 ] - [ -0.0000281700000000, -0.0000473200000000, -0.0007650300000000 ] - [ 0.0010486000000000, -0.0000027900000000, 0.0007884600000000 ] - [ -0.0005140800000000, -0.0001178700000000, 0.0016341900000000 ] - [ -0.0005144300000000, 0.0001138300000000, -0.0000522900000000 ] - [ 0.0001689300000000, 0.0004169800000000, 0.0003810500000000 ] - [ 0.0001733200000000, -0.0004171700000000, 0.0011925300000000 ] - [ -0.0002950000000000, 0.0000000800000000, 0.0007889100000000 ] - [ 0.0002900400000000, 0.0004450500000000, 0.0012286300000000 ] - [ -0.0005896400000000, 0.0000035100000000, 0.0007893200000000 ] - [ 0.0002898500000000, -0.0004409300000000, 0.0003539500000000 ] - [ -0.0015477600000000, -0.0000001700000000, 0.0000005400000000 ] - [ 0.0016982000000000, -0.0009247600000000, -0.0010642600000000 ] - [ 0.0016917100000000, 0.0009198700000000, 0.0010597000000000 ] - [ -0.0000529200000000, -0.0008573600000000, 0.0013521700000000 ] - [ -0.0000636700000000, 0.0008625300000000, -0.0013467700000000 ] - [ 0.0006731400000000, 0.0000011700000000, -0.0000006100000000 ] - [ 0.0001005000000000, -0.0003307100000000, 0.0001368400000000 ] - [ 0.0000974400000000, -0.0000085900000000, 0.0000067700000000 ] - [ 0.0000999300000000, 0.0003308300000000, -0.0001358800000000 ] - [ -0.0000636700000000, -0.0008625300000000, 0.0013467700000000 ] - [ 0.0006731400000000, -0.0000011700000000, 0.0000006100000000 ] - [ -0.0000529200000000, 0.0008573600000000, -0.0013521700000000 ] - [ -0.0015477600000000, 0.0000001700000000, -0.0000005400000000 ] - [ 0.0016982000000000, 0.0009247600000000, 0.0010642600000000 ] - [ 0.0016917100000000, -0.0009198700000000, -0.0010597000000000 ] - [ 0.0000999300000000, -0.0003308300000000, 0.0001358800000000 ] - [ 0.0001005000000000, 0.0003307100000000, -0.0001368400000000 ] - [ 0.0000974400000000, 0.0000085900000000, -0.0000067700000000 ] - [ -0.0000416400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000205200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000203900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000082400000000, -0.0000165300000000, 0.0000145000000000 ] - [ -0.0000081900000000, 0.0000165600000000, -0.0000144000000000 ] - [ 0.0000173300000000, -0.0000000400000000, 0.0000000100000000 ] - [ -0.0000081900000000, -0.0000165600000000, 0.0000144000000000 ] - [ 0.0000173300000000, 0.0000000400000000, -0.0000000100000000 ] - [ -0.0000082400000000, 0.0000165300000000, -0.0000145000000000 ] - [ -0.0595735700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0121898100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0121517900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003399400000000, -0.0072341900000000, 0.0023327400000000 ] - [ -0.0003790200000000, 0.0072346400000000, -0.0023604500000000 ] - [ 0.0015723400000000, 0.0000080000000000, -0.0000005400000000 ] - [ -0.0003790200000000, -0.0072346400000000, 0.0023604500000000 ] - [ 0.0015723400000000, -0.0000080000000000, 0.0000005400000000 ] - [ -0.0003399400000000, 0.0072341900000000, -0.0023327400000000 ] - [ -0.0003522500000000, -0.0000006800000000, -0.0000036100000000 ] - [ 0.0001787400000000, -0.0001223200000000, 0.0002772400000000 ] - [ 0.0001798100000000, 0.0001215200000000, -0.0002826800000000 ] - [ -0.0001950700000000, -0.0000914100000000, -0.0003145300000000 ] - [ -0.0001951500000000, 0.0000900900000000, 0.0003119800000000 ] - [ 0.0004474700000000, 0.0000001600000000, -0.0000018100000000 ] - [ 0.0000593500000000, -0.0002225000000000, 0.0000305300000000 ] - [ -0.0000318500000000, 0.0000007400000000, -0.0000015400000000 ] - [ 0.0000607100000000, 0.0002248100000000, -0.0000356700000000 ] - [ -0.0001951500000000, -0.0000900900000000, -0.0003119800000000 ] - [ 0.0004474700000000, -0.0000001600000000, 0.0000018100000000 ] - [ -0.0001950700000000, 0.0000914100000000, 0.0003145300000000 ] - [ -0.0003522500000000, 0.0000006800000000, 0.0000036100000000 ] - [ 0.0001787400000000, 0.0001223200000000, -0.0002772400000000 ] - [ 0.0001798100000000, -0.0001215200000000, 0.0002826800000000 ] - [ 0.0000607100000000, -0.0002248100000000, 0.0000356700000000 ] - [ 0.0000593500000000, 0.0002225000000000, -0.0000305300000000 ] - [ -0.0000318500000000, -0.0000007400000000, 0.0000015400000000 ]- atom: 82 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0012142000000000, 0.0007010200000000, 0.0116926000000000 ] - [ 0.0000000000000000, 0.0000744100000000, 0.0000288400000000 ] - [ 0.0012142000000000, 0.0007010200000000, 0.0116926000000000 ] - [ 0.0000000000000000, -0.0014020400000000, 0.0116926000000000 ] - [ 0.0013026000000000, 0.0007520600000000, 0.0002589400000000 ] - [ -0.0013026000000000, 0.0007520600000000, 0.0002589400000000 ] - [ -0.0000644400000000, -0.0000372100000000, 0.0000288400000000 ] - [ 0.0000644400000000, -0.0000372100000000, 0.0000288400000000 ] - [ 0.0000000000000000, -0.0015041100000000, 0.0002589400000000 ] - [ 0.0000000000000000, -0.0016881900000000, 0.0134119900000000 ] - [ -0.0013053900000000, 0.0007536700000000, 0.0018323400000000 ] - [ 0.0013053900000000, 0.0007536700000000, 0.0018323400000000 ] - [ -0.0014620100000000, 0.0008440900000000, 0.0134119900000000 ] - [ 0.0014620100000000, 0.0008440900000000, 0.0134119900000000 ] - [ 0.0000000000000000, 0.0000793400000000, 0.0016023100000000 ] - [ -0.0000687100000000, -0.0000396700000000, 0.0016023100000000 ] - [ 0.0000000000000000, -0.0015073300000000, 0.0018323400000000 ] - [ 0.0000687100000000, -0.0000396700000000, 0.0016023100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039090600000000 ] - [ -0.0006652700000000, 0.0000143800000000, -0.0013036000000000 ] - [ 0.0006652700000000, 0.0000143800000000, -0.0013036000000000 ] - [ 0.0003201800000000, -0.0005833300000000, -0.0013036000000000 ] - [ -0.0003201800000000, -0.0005833300000000, -0.0013036000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010869900000000 ] - [ -0.0003450900000000, 0.0005689500000000, -0.0013036000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006608600000000 ] - [ 0.0003450900000000, 0.0005689500000000, -0.0013036000000000 ] - [ -0.0000792800000000, 0.0000457700000000, 0.0000231400000000 ] - [ 0.0000000000000000, 0.0000818700000000, 0.0001291600000000 ] - [ 0.0000792800000000, 0.0000457700000000, 0.0000231400000000 ] - [ 0.0000000000000000, -0.0000915500000000, 0.0000231400000000 ] - [ -0.0000192400000000, -0.0000111100000000, 0.0000971800000000 ] - [ 0.0000192400000000, -0.0000111100000000, 0.0000971800000000 ] - [ -0.0000709000000000, -0.0000409300000000, 0.0001291600000000 ] - [ 0.0000709000000000, -0.0000409300000000, 0.0001291600000000 ] - [ 0.0000000000000000, 0.0000222100000000, 0.0000971800000000 ] - [ 0.0000000000000000, -0.0000905800000000, -0.0015369800000000 ] - [ 0.0000185000000000, -0.0000106800000000, -0.0014641600000000 ] - [ -0.0000185000000000, -0.0000106800000000, -0.0014641600000000 ] - [ -0.0000784400000000, 0.0000452900000000, -0.0015369800000000 ] - [ 0.0000784400000000, 0.0000452900000000, -0.0015369800000000 ] - [ 0.0000000000000000, 0.0000818200000000, -0.0014323100000000 ] - [ -0.0000708600000000, -0.0000409100000000, -0.0014323100000000 ] - [ 0.0000000000000000, 0.0000213700000000, -0.0014641600000000 ] - [ 0.0000708600000000, -0.0000409100000000, -0.0014323100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023232200000000 ] - [ 0.0006617000000000, 0.0000150600000000, 0.0002579900000000 ] - [ -0.0006617000000000, 0.0000150600000000, 0.0002579900000000 ] - [ -0.0003439000000000, 0.0005655200000000, 0.0002579900000000 ] - [ 0.0003439000000000, 0.0005655200000000, 0.0002579900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008977900000000 ] - [ 0.0003178100000000, -0.0005805800000000, 0.0002579900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004722800000000 ] - [ -0.0003178100000000, -0.0005805800000000, 0.0002579900000000 ] - [ 0.0000000000000000, 0.0020582000000000, 0.0014828200000000 ] - [ -0.0009587700000000, 0.0005535400000000, 0.0005249500000000 ] - [ 0.0009587700000000, 0.0005535400000000, 0.0005249500000000 ] - [ 0.0017824600000000, -0.0010291000000000, 0.0014828200000000 ] - [ -0.0017824600000000, -0.0010291000000000, 0.0014828200000000 ] - [ 0.0000000000000000, -0.0000231600000000, -0.0002814000000000 ] - [ 0.0000200600000000, 0.0000115800000000, -0.0002814000000000 ] - [ 0.0000000000000000, -0.0011070900000000, 0.0005249500000000 ] - [ -0.0000200600000000, 0.0000115800000000, -0.0002814000000000 ] - [ 0.0017905500000000, -0.0010337700000000, 0.0014827700000000 ] - [ 0.0000000000000000, -0.0000233400000000, -0.0002843500000000 ] - [ -0.0017905500000000, -0.0010337700000000, 0.0014827700000000 ] - [ 0.0000000000000000, 0.0020675500000000, 0.0014827700000000 ] - [ 0.0009585500000000, 0.0005534200000000, 0.0005227900000000 ] - [ -0.0009585500000000, 0.0005534200000000, 0.0005227900000000 ] - [ 0.0000202100000000, 0.0000116700000000, -0.0002843500000000 ] - [ -0.0000202100000000, 0.0000116700000000, -0.0002843500000000 ] - [ 0.0000000000000000, -0.0011068400000000, 0.0005227900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004987300000000 ] - [ 0.0000001300000000, -0.0000308200000000, 0.0005007000000000 ] - [ -0.0000001300000000, -0.0000308200000000, 0.0005007000000000 ] - [ 0.0000266300000000, 0.0000155200000000, 0.0005007000000000 ] - [ -0.0000266300000000, 0.0000155200000000, 0.0005007000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004994700000000 ] - [ 0.0000267500000000, 0.0000153000000000, 0.0005007000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004994200000000 ] - [ -0.0000267500000000, 0.0000153000000000, 0.0005007000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0511697000000000 ] - [ -0.0000099000000000, -0.0027095500000000, -0.0064661900000000 ] - [ 0.0000099000000000, -0.0027095500000000, -0.0064661900000000 ] - [ 0.0023514900000000, 0.0013462000000000, -0.0064661900000000 ] - [ -0.0023514900000000, 0.0013462000000000, -0.0064661900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009591400000000 ] - [ 0.0023415900000000, 0.0013633500000000, -0.0064661900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009605400000000 ] - [ -0.0023415900000000, 0.0013633500000000, -0.0064661900000000 ] - [ 0.0000000000000000, -0.0003633700000000, 0.0011463200000000 ] - [ 0.0002806900000000, -0.0001620600000000, 0.0006835200000000 ] - [ -0.0002806900000000, -0.0001620600000000, 0.0006835200000000 ] - [ -0.0003146900000000, 0.0001816900000000, 0.0011463200000000 ] - [ 0.0003146900000000, 0.0001816900000000, 0.0011463200000000 ] - [ 0.0000000000000000, -0.0000378900000000, 0.0008298000000000 ] - [ 0.0000328100000000, 0.0000189500000000, 0.0008298000000000 ] - [ 0.0000000000000000, 0.0003241200000000, 0.0006835200000000 ] - [ -0.0000328100000000, 0.0000189500000000, 0.0008298000000000 ] - [ -0.0003118200000000, 0.0001800300000000, 0.0011486500000000 ] - [ 0.0000000000000000, -0.0000386300000000, 0.0008352800000000 ] - [ 0.0003118200000000, 0.0001800300000000, 0.0011486500000000 ] - [ 0.0000000000000000, -0.0003600600000000, 0.0011486500000000 ] - [ -0.0002792500000000, -0.0001612200000000, 0.0006886000000000 ] - [ 0.0002792500000000, -0.0001612200000000, 0.0006886000000000 ] - [ 0.0000334500000000, 0.0000193100000000, 0.0008352800000000 ] - [ -0.0000334500000000, 0.0000193100000000, 0.0008352800000000 ] - [ 0.0000000000000000, 0.0003224500000000, 0.0006886000000000 ]