# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6dfa897e-4d19-4b82-aca9-768da8631dbb/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 LiYSe2 / R-3m (166) / materials id 15794](https://mdr.nims.go.jp/datasets/3210cddd-d47a-4f17-9665-83d264adfe10) ## 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: - [ 2.006403243333335, 1.158397453333332, 6.380443103333326 ] # a - [ -2.006403246666665, 1.158397453333332, 6.380443103333326 ] # b - [ 0.000000003333335, -2.316794906666668, 6.380443103333326 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 6.941000 - symbol: Se # 2 coordinates: [ 0.248172830000000, 0.248172830000001, 0.248172830000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.751827170000000, 0.751827160000000, 0.751827170000000 ] mass: 78.960000 - symbol: Y # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.249202148793375, 0.143876928080612, 0.052242975595095 ] # a* - [ -0.249202148793375, 0.143876927363523, 0.052242975595095 ] # b* - [ 0.000000000000000, -0.287753855444134, 0.052242975595095 ] # c*unit_cell: lattice: - [ 4.012806490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.006403250000000, 3.475192360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.141329310000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.248172830000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.085160500000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.581506170000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.418493830000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.914839500000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.751827170000000 ] mass: 78.960000 reduced_to: 5 - symbol: Y # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 88.905850 reduced_to: 10supercell: lattice: - [ 12.038419470000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.019209750000000, 10.425577080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.141329310000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Se # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.248172830000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.248172830000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.248172830000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.248172830000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.248172830000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.248172830000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.248172830000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.248172830000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.248172830000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.085160500000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.085160500000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.085160500000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.085160500000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.085160500000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.085160500000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.085160500000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.085160500000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.085160500000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.581506170000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.581506170000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.581506170000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.581506170000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.581506170000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.581506170000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.581506170000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.581506170000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.581506170000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.418493830000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.418493830000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.418493830000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.418493830000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.418493830000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.418493830000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.418493830000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.418493830000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.418493830000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.914839500000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.914839500000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.914839500000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.914839500000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.914839500000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.914839500000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.914839500000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.914839500000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.914839500000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.751827170000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.751827170000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.751827170000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.751827170000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.751827170000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.751827170000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.751827170000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.751827170000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.751827170000000 ] mass: 78.960000 reduced_to: 37 - symbol: Y # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 88.905850 reduced_to: 82born_effective_charge:- # 1 (Li) - [ 1.281931160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.281931160000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.724559980000000 ]- # 2 (Se) - [ -2.832527070000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.832527070000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.024804080000000 ]- # 3 (Se) - [ -2.832527070000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.832527070000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.024804080000000 ]- # 4 (Y) - [ 4.383122990000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.383122990000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.325048170000000 ]dielectric_constant: - [ 8.031565199999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.031565199999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.353474020000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0099798000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009952200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009615900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000665000000000, -0.0005885900000000, 0.0004229500000000 ] - [ -0.0000599700000000, 0.0006153000000000, -0.0004183400000000 ] - [ 0.0001745500000000, 0.0000029200000000, -0.0000003300000000 ] - [ -0.0000599700000000, -0.0006153000000000, 0.0004183400000000 ] - [ 0.0001745500000000, -0.0000029200000000, 0.0000003300000000 ] - [ -0.0000665000000000, 0.0005885900000000, -0.0004229500000000 ] - [ 0.0000070900000000, -0.0000071500000000, -0.0000031800000000 ] - [ -0.0000253600000000, -0.0000766600000000, 0.0000516700000000 ] - [ 0.0000084800000000, 0.0000867100000000, -0.0000566900000000 ] - [ -0.0000536800000000, 0.0000054900000000, -0.0000666100000000 ] - [ -0.0000546300000000, -0.0000657100000000, 0.0000558000000000 ] - [ 0.0001184300000000, -0.0000104700000000, -0.0000017200000000 ] - [ 0.0000682900000000, 0.0000083400000000, 0.0000056000000000 ] - [ -0.0001503800000000, 0.0000150400000000, -0.0000062900000000 ] - [ 0.0001071300000000, 0.0000443700000000, -0.0000118800000000 ] - [ -0.0000546300000000, 0.0000657100000000, -0.0000558000000000 ] - [ 0.0001184300000000, 0.0000104700000000, 0.0000017200000000 ] - [ -0.0000536800000000, -0.0000054900000000, 0.0000666100000000 ] - [ 0.0000070900000000, 0.0000071500000000, 0.0000031800000000 ] - [ -0.0000253600000000, 0.0000766600000000, -0.0000516700000000 ] - [ 0.0000084800000000, -0.0000867100000000, 0.0000566900000000 ] - [ 0.0001071300000000, -0.0000443700000000, 0.0000118800000000 ] - [ 0.0000682900000000, -0.0000083400000000, -0.0000056000000000 ] - [ -0.0001503800000000, -0.0000150400000000, 0.0000062900000000 ] - [ 0.0011918100000000, 0.0000114800000000, -0.0003556800000000 ] - [ -0.0002796300000000, 0.0003057300000000, -0.0005959500000000 ] - [ -0.0002817500000000, -0.0003054400000000, -0.0001071800000000 ] - [ 0.0022935400000000, -0.0006337300000000, -0.0001620300000000 ] - [ 0.0023827000000000, 0.0006901500000000, -0.0004633400000000 ] - [ -0.0007426100000000, -0.0000013600000000, -0.0003511000000000 ] - [ -0.0001198200000000, 0.0003573300000000, -0.0003630600000000 ] - [ 0.0002486500000000, -0.0000017900000000, -0.0003499600000000 ] - [ -0.0001222800000000, -0.0003603700000000, -0.0003383800000000 ] - [ 0.0023827000000000, -0.0006901500000000, 0.0004633400000000 ] - [ -0.0007426100000000, 0.0000013600000000, 0.0003511000000000 ] - [ 0.0022935400000000, 0.0006337300000000, 0.0001620300000000 ] - [ 0.0011918100000000, -0.0000114800000000, 0.0003556800000000 ] - [ -0.0002796300000000, -0.0003057300000000, 0.0005959500000000 ] - [ -0.0002817500000000, 0.0003054400000000, 0.0001071800000000 ] - [ -0.0001222800000000, 0.0003603700000000, 0.0003383800000000 ] - [ -0.0001198200000000, -0.0003573300000000, 0.0003630600000000 ] - [ 0.0002486500000000, 0.0000017900000000, 0.0003499600000000 ] - [ 0.0000207300000000, 0.0000023200000000, -0.0003550500000000 ] - [ -0.0000509500000000, -0.0000002000000000, -0.0003495700000000 ] - [ 0.0000207600000000, -0.0000042100000000, -0.0003443200000000 ] - [ 0.0000262900000000, -0.0000003400000000, -0.0003503000000000 ] - [ -0.0000156300000000, -0.0000131200000000, -0.0003927000000000 ] - [ -0.0000171300000000, 0.0000121600000000, -0.0003071200000000 ] - [ -0.0000001200000000, 0.0000292000000000, -0.0002886700000000 ] - [ 0.0000001900000000, -0.0000295600000000, -0.0004107600000000 ] - [ 0.0000054000000000, -0.0000003100000000, -0.0003495000000000 ] - [ 0.0005645800000000, 0.0000022600000000, 0.0003481700000000 ] - [ -0.0003526900000000, 0.0002454800000000, 0.0000359200000000 ] - [ -0.0003520700000000, -0.0002437700000000, 0.0006600600000000 ] - [ 0.0002362100000000, 0.0003939800000000, 0.0006481600000000 ] - [ 0.0002333000000000, -0.0003958000000000, 0.0000467200000000 ] - [ -0.0006986300000000, 0.0000001500000000, 0.0003492000000000 ] - [ 0.0000715900000000, 0.0001890300000000, 0.0003376700000000 ] - [ -0.0000575000000000, -0.0000001100000000, 0.0003483200000000 ] - [ 0.0000710900000000, -0.0001884500000000, 0.0003603500000000 ] - [ 0.0005645800000000, -0.0000022600000000, -0.0003481700000000 ] - [ -0.0003526900000000, -0.0002454800000000, -0.0000359200000000 ] - [ -0.0003520700000000, 0.0002437700000000, -0.0006600600000000 ] - [ 0.0000710900000000, 0.0001884500000000, -0.0003603500000000 ] - [ 0.0000715900000000, -0.0001890300000000, -0.0003376700000000 ] - [ -0.0000575000000000, 0.0000001100000000, -0.0003483200000000 ] - [ 0.0002333000000000, 0.0003958000000000, -0.0000467200000000 ] - [ -0.0006986300000000, -0.0000001500000000, -0.0003492000000000 ] - [ 0.0002362100000000, -0.0003939800000000, -0.0006481600000000 ] - [ 0.0000262900000000, 0.0000003400000000, 0.0003503000000000 ] - [ -0.0000156300000000, 0.0000131200000000, 0.0003927000000000 ] - [ -0.0000171300000000, -0.0000121600000000, 0.0003071200000000 ] - [ 0.0000207600000000, 0.0000042100000000, 0.0003443200000000 ] - [ 0.0000207300000000, -0.0000023200000000, 0.0003550500000000 ] - [ -0.0000509500000000, 0.0000002000000000, 0.0003495700000000 ] - [ 0.0000001900000000, 0.0000295600000000, 0.0004107600000000 ] - [ 0.0000054000000000, 0.0000003100000000, 0.0003495000000000 ] - [ -0.0000001200000000, -0.0000292000000000, 0.0002886700000000 ] - [ -0.0037905800000000, -0.0000000200000000, -0.0000013900000000 ] - [ 0.0016114900000000, -0.0006925000000000, -0.0008177600000000 ] - [ 0.0016074100000000, 0.0006917800000000, 0.0008163600000000 ] - [ -0.0002906600000000, -0.0020151800000000, 0.0015177900000000 ] - [ -0.0002969000000000, 0.0020226300000000, -0.0015243300000000 ] - [ 0.0006558700000000, -0.0000007300000000, -0.0000007400000000 ] - [ -0.0001237700000000, -0.0004500200000000, 0.0001468200000000 ] - [ 0.0004107900000000, -0.0000023200000000, 0.0000003800000000 ] - [ -0.0001246200000000, 0.0004506700000000, -0.0001494400000000 ] - [ -0.0002969000000000, -0.0020226300000000, 0.0015243300000000 ] - [ 0.0006558700000000, 0.0000007300000000, 0.0000007400000000 ] - [ -0.0002906600000000, 0.0020151800000000, -0.0015177900000000 ] - [ -0.0037905800000000, 0.0000000200000000, 0.0000013900000000 ] - [ 0.0016114900000000, 0.0006925000000000, 0.0008177600000000 ] - [ 0.0016074100000000, -0.0006917800000000, -0.0008163600000000 ] - [ -0.0001246200000000, -0.0004506700000000, 0.0001494400000000 ] - [ -0.0001237700000000, 0.0004500200000000, -0.0001468200000000 ] - [ 0.0004107900000000, 0.0000023200000000, -0.0000003800000000 ] - [ -0.0000105400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000077000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000085300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000093100000000, 0.0000003500000000, -0.0000323100000000 ] - [ 0.0000087500000000, -0.0000007000000000, 0.0000322700000000 ] - [ -0.0000179200000000, 0.0000002100000000, -0.0000007400000000 ] - [ 0.0000087500000000, 0.0000007000000000, -0.0000322700000000 ] - [ -0.0000179200000000, -0.0000002100000000, 0.0000007400000000 ] - [ 0.0000093100000000, -0.0000003500000000, 0.0000323100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0116592400000000 ] - [ 0.0000126700000000, -0.0004937100000000, -0.0013392300000000 ] - [ -0.0000126700000000, -0.0004937100000000, -0.0013392300000000 ] - [ 0.0004212300000000, 0.0002578300000000, -0.0013392300000000 ] - [ -0.0004212300000000, 0.0002578300000000, -0.0013392300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007313400000000 ] - [ 0.0004339000000000, 0.0002358800000000, -0.0013392300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007297500000000 ] - [ -0.0004339000000000, 0.0002358800000000, -0.0013392300000000 ] - [ 0.0000000000000000, -0.0000416200000000, 0.0003650600000000 ] - [ 0.0000297400000000, -0.0000171700000000, 0.0003142900000000 ] - [ -0.0000297400000000, -0.0000171700000000, 0.0003142900000000 ] - [ -0.0000360400000000, 0.0000208100000000, 0.0003650600000000 ] - [ 0.0000360400000000, 0.0000208100000000, 0.0003650600000000 ] - [ 0.0000000000000000, -0.0000109900000000, 0.0003948900000000 ] - [ 0.0000095200000000, 0.0000055000000000, 0.0003948900000000 ] - [ 0.0000000000000000, 0.0000343400000000, 0.0003142900000000 ] - [ -0.0000095200000000, 0.0000055000000000, 0.0003948900000000 ] - [ -0.0000494700000000, 0.0000285600000000, 0.0003744400000000 ] - [ 0.0000000000000000, -0.0000084900000000, 0.0004000900000000 ] - [ 0.0000494700000000, 0.0000285600000000, 0.0003744400000000 ] - [ 0.0000000000000000, -0.0000571200000000, 0.0003744400000000 ] - [ -0.0000408400000000, -0.0000235800000000, 0.0003218700000000 ] - [ 0.0000408400000000, -0.0000235800000000, 0.0003218700000000 ] - [ 0.0000073500000000, 0.0000042500000000, 0.0004000900000000 ] - [ -0.0000073500000000, 0.0000042500000000, 0.0004000900000000 ] - [ 0.0000000000000000, 0.0000471600000000, 0.0003218700000000 ] - [ 0.0000000000000000, -0.0003514100000000, 0.0003301200000000 ] - [ -0.0003162400000000, 0.0001825800000000, 0.0002156000000000 ] - [ 0.0003162400000000, 0.0001825800000000, 0.0002156000000000 ] - [ -0.0003043300000000, 0.0001757100000000, 0.0003301200000000 ] - [ 0.0003043300000000, 0.0001757100000000, 0.0003301200000000 ] - [ 0.0000000000000000, 0.0002069900000000, 0.0000746000000000 ] - [ -0.0001792600000000, -0.0001035000000000, 0.0000746000000000 ] - [ 0.0000000000000000, -0.0003651600000000, 0.0002156000000000 ] - [ 0.0001792600000000, -0.0001035000000000, 0.0000746000000000 ] - [ -0.0002666300000000, 0.0001539400000000, 0.0009987800000000 ] - [ 0.0000000000000000, 0.0002073600000000, 0.0007775400000000 ] - [ 0.0002666300000000, 0.0001539400000000, 0.0009987800000000 ] - [ 0.0000000000000000, -0.0003078800000000, 0.0009987800000000 ] - [ 0.0003165900000000, 0.0001827900000000, 0.0009186100000000 ] - [ -0.0003165900000000, 0.0001827900000000, 0.0009186100000000 ] - [ -0.0001795800000000, -0.0001036800000000, 0.0007775400000000 ] - [ 0.0001795800000000, -0.0001036800000000, 0.0007775400000000 ] - [ 0.0000000000000000, -0.0003655700000000, 0.0009186100000000 ] - [ -0.0000195100000000, 0.0000112600000000, -0.0007761400000000 ] - [ 0.0000000000000000, 0.0000268900000000, -0.0007472000000000 ] - [ 0.0000195100000000, 0.0000112600000000, -0.0007761400000000 ] - [ 0.0000000000000000, -0.0000225200000000, -0.0007761400000000 ] - [ 0.0000064300000000, 0.0000037100000000, -0.0007625900000000 ] - [ -0.0000064300000000, 0.0000037100000000, -0.0007625900000000 ] - [ -0.0000232900000000, -0.0000134500000000, -0.0007472000000000 ] - [ 0.0000232900000000, -0.0000134500000000, -0.0007472000000000 ] - [ 0.0000000000000000, -0.0000074200000000, -0.0007625900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002790100000000 ] - [ -0.0002968100000000, 0.0001671000000000, -0.0000405800000000 ] - [ 0.0002968100000000, 0.0001671000000000, -0.0000405800000000 ] - [ 0.0000036900000000, -0.0003405900000000, -0.0000405800000000 ] - [ -0.0000036900000000, -0.0003405900000000, -0.0000405800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002226800000000 ] - [ -0.0002931200000000, 0.0001734900000000, -0.0000405800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002808300000000 ] - [ 0.0002931200000000, 0.0001734900000000, -0.0000405800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009752300000000 ] - [ 0.0002971100000000, 0.0001672800000000, -0.0007373200000000 ] - [ -0.0002971100000000, 0.0001672800000000, -0.0007373200000000 ] - [ -0.0002934200000000, 0.0001736600000000, -0.0007373200000000 ] - [ 0.0002934200000000, 0.0001736600000000, -0.0007373200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004150800000000 ] - [ 0.0000036900000000, -0.0003409400000000, -0.0007373200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009213700000000 ] - [ -0.0000036900000000, -0.0003409400000000, -0.0007373200000000 ] - [ 0.0000000000000000, -0.0000228200000000, -0.0000762900000000 ] - [ -0.0000059700000000, 0.0000034500000000, -0.0000630400000000 ] - [ 0.0000059700000000, 0.0000034500000000, -0.0000630400000000 ] - [ -0.0000197600000000, 0.0000114100000000, -0.0000762900000000 ] - [ 0.0000197600000000, 0.0000114100000000, -0.0000762900000000 ] - [ 0.0000000000000000, 0.0000266800000000, -0.0000482400000000 ] - [ -0.0000231000000000, -0.0000133400000000, -0.0000482400000000 ] - [ 0.0000000000000000, -0.0000068900000000, -0.0000630400000000 ] - [ 0.0000231000000000, -0.0000133400000000, -0.0000482400000000 ] - [ 0.0000000000000000, 0.0019147400000000, 0.0018893200000000 ] - [ -0.0008624100000000, 0.0004979100000000, 0.0007537400000000 ] - [ 0.0008624100000000, 0.0004979100000000, 0.0007537400000000 ] - [ 0.0016582100000000, -0.0009573700000000, 0.0018893200000000 ] - [ -0.0016582100000000, -0.0009573700000000, 0.0018893200000000 ] - [ 0.0000000000000000, -0.0003571200000000, -0.0001413400000000 ] - [ 0.0003092700000000, 0.0001785600000000, -0.0001413400000000 ] - [ 0.0000000000000000, -0.0009958200000000, 0.0007537400000000 ] - [ -0.0003092700000000, 0.0001785600000000, -0.0001413400000000 ] - [ 0.0016686000000000, -0.0009633700000000, 0.0019049600000000 ] - [ 0.0000000000000000, -0.0003568200000000, -0.0001377100000000 ] - [ -0.0016686000000000, -0.0009633700000000, 0.0019049600000000 ] - [ 0.0000000000000000, 0.0019267300000000, 0.0019049600000000 ] - [ 0.0008609200000000, 0.0004970600000000, 0.0007595700000000 ] - [ -0.0008609200000000, 0.0004970600000000, 0.0007595700000000 ] - [ 0.0003090100000000, 0.0001784100000000, -0.0001377100000000 ] - [ -0.0003090100000000, 0.0001784100000000, -0.0001377100000000 ] - [ 0.0000000000000000, -0.0009941100000000, 0.0007595700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004926400000000 ] - [ -0.0000002500000000, 0.0000098700000000, 0.0004706700000000 ] - [ 0.0000002500000000, 0.0000098700000000, 0.0004706700000000 ] - [ -0.0000084200000000, -0.0000051600000000, 0.0004706700000000 ] - [ 0.0000084200000000, -0.0000051600000000, 0.0004706700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004574000000000 ] - [ -0.0000086800000000, -0.0000047200000000, 0.0004706700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004586900000000 ] - [ 0.0000086800000000, -0.0000047200000000, 0.0004706700000000 ]- atom: 28 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011952600000000, 0.0000290300000000, -0.0000112900000000 ] - [ -0.0002681400000000, -0.0002986000000000, 0.0003116400000000 ] - [ -0.0002961600000000, 0.0003135400000000, -0.0003214200000000 ] - [ -0.0001036500000000, 0.0003695700000000, -0.0001842100000000 ] - [ -0.0001374000000000, -0.0003500400000000, 0.0001743500000000 ] - [ 0.0002479700000000, -0.0000149800000000, -0.0000064300000000 ] - [ 0.0024103800000000, -0.0007115300000000, -0.0003456900000000 ] - [ -0.0007436400000000, -0.0000183300000000, -0.0000022500000000 ] - [ 0.0022676100000000, 0.0006096000000000, 0.0002245500000000 ] - [ 0.0005645500000000, -0.0000004800000000, 0.0000007400000000 ] - [ -0.0004017600000000, -0.0000564900000000, -0.0002975800000000 ] - [ -0.0003034700000000, 0.0000578300000000, 0.0002971700000000 ] - [ 0.0002566800000000, 0.0000504300000000, 0.0000034300000000 ] - [ 0.0002105500000000, -0.0001400400000000, -0.0000041700000000 ] - [ -0.0006961200000000, -0.0000037600000000, 0.0000010300000000 ] - [ 0.0000478300000000, 0.0005334700000000, -0.0002932100000000 ] - [ -0.0000596700000000, 0.0000019400000000, -0.0000022400000000 ] - [ 0.0000972300000000, -0.0004439000000000, 0.0002940500000000 ] - [ 0.0000442900000000, 0.0000135600000000, 0.0000303600000000 ] - [ -0.0000492400000000, 0.0000198700000000, 0.0000048400000000 ] - [ -0.0000038100000000, 0.0000175200000000, -0.0000085400000000 ] - [ 0.0000063000000000, 0.0000140700000000, 0.0000061500000000 ] - [ 0.0000160700000000, -0.0000384800000000, 0.0000279400000000 ] - [ -0.0000161800000000, 0.0000182900000000, -0.0000183900000000 ] - [ -0.0000017200000000, 0.0000041300000000, -0.0000004000000000 ] - [ -0.0000281600000000, -0.0000204100000000, 0.0000123800000000 ] - [ 0.0000236800000000, -0.0000286000000000, 0.0000109400000000 ] - [ -0.0540242700000000, -0.0002974600000000, -0.0007013900000000 ] - [ 0.0060100100000000, -0.0004468900000000, -0.0000114100000000 ] - [ 0.0059515000000000, 0.0004398200000000, -0.0006936000000000 ] - [ 0.0007520600000000, -0.0034555600000000, -0.0002730200000000 ] - [ 0.0007506600000000, 0.0034692100000000, -0.0004356700000000 ] - [ 0.0004045600000000, 0.0000019900000000, -0.0003524100000000 ] - [ 0.0007476000000000, -0.0025759100000000, 0.0000692700000000 ] - [ 0.0004045000000000, -0.0000011400000000, -0.0003509100000000 ] - [ 0.0007551600000000, 0.0025755200000000, -0.0007755900000000 ] - [ 0.0004414200000000, 0.0005431500000000, -0.0015516200000000 ] - [ 0.0003303200000000, 0.0000015300000000, 0.0003490400000000 ] - [ 0.0004464300000000, -0.0005417300000000, 0.0022504300000000 ] - [ -0.0002338900000000, -0.0000007800000000, 0.0003487600000000 ] - [ 0.0000879100000000, 0.0001403900000000, 0.0003230400000000 ] - [ 0.0000864300000000, -0.0001403400000000, 0.0003768900000000 ] - [ 0.0002458900000000, -0.0002769900000000, -0.0000414700000000 ] - [ 0.0002469300000000, 0.0002774300000000, 0.0007378200000000 ] - [ -0.0004956200000000, 0.0000035100000000, 0.0003521300000000 ] - [ -0.0000833400000000, 0.0000849300000000, -0.0001629300000000 ] - [ 0.0001965400000000, 0.0000002900000000, -0.0003469200000000 ] - [ -0.0000819400000000, -0.0000856900000000, -0.0005311000000000 ] - [ 0.0000089800000000, -0.0000009000000000, -0.0003481900000000 ] - [ -0.0000007400000000, 0.0001137800000000, -0.0002626100000000 ] - [ -0.0000017200000000, -0.0001147100000000, -0.0004331300000000 ] - [ 0.0001882800000000, -0.0001042200000000, -0.0000332500000000 ] - [ 0.0001884700000000, 0.0001029800000000, -0.0006605900000000 ] - [ -0.0002303800000000, -0.0000002800000000, -0.0003470700000000 ] - [ -0.0022555000000000, -0.0000100700000000, 0.0003376700000000 ] - [ 0.0044713300000000, 0.0021816900000000, 0.0021743600000000 ] - [ 0.0044536400000000, -0.0021701600000000, -0.0014753700000000 ] - [ 0.0000129100000000, -0.0004976600000000, 0.0003429000000000 ] - [ 0.0000128900000000, 0.0004991800000000, 0.0003532800000000 ] - [ 0.0006935100000000, 0.0000153000000000, 0.0003399200000000 ] - [ 0.0009144500000000, -0.0018366100000000, 0.0032123200000000 ] - [ 0.0008762200000000, -0.0000022200000000, 0.0003493500000000 ] - [ 0.0009267800000000, 0.0018307300000000, -0.0025042500000000 ] - [ -0.0002301700000000, -0.0000016600000000, -0.0003494900000000 ] - [ 0.0001878900000000, 0.0001028000000000, -0.0004987100000000 ] - [ 0.0001895600000000, -0.0001044000000000, -0.0001986600000000 ] - [ -0.0000001600000000, -0.0001144400000000, -0.0003200600000000 ] - [ -0.0000019900000000, 0.0001138500000000, -0.0003800400000000 ] - [ 0.0000092500000000, 0.0000000500000000, -0.0003490600000000 ] - [ -0.0000833900000000, -0.0000850500000000, -0.0003852200000000 ] - [ 0.0001967200000000, -0.0000012800000000, -0.0003498000000000 ] - [ -0.0000814700000000, 0.0000856500000000, -0.0003138600000000 ] - [ -0.0000511800000000, 0.0000005000000000, 0.0003535400000000 ] - [ 0.0000440200000000, 0.0000004400000000, 0.0003411100000000 ] - [ 0.0000423700000000, 0.0000003200000000, 0.0003636700000000 ] - [ -0.0000164000000000, -0.0000327800000000, 0.0003462300000000 ] - [ -0.0000155100000000, 0.0000356500000000, 0.0003583600000000 ] - [ 0.0000379000000000, 0.0000005100000000, 0.0003514000000000 ] - [ -0.0000155400000000, -0.0000345900000000, 0.0003348600000000 ] - [ 0.0000632500000000, 0.0000000500000000, 0.0003519400000000 ] - [ -0.0000166500000000, 0.0000337400000000, 0.0003697900000000 ] - [ 0.0009573000000000, -0.0000011500000000, -0.0000015500000000 ] - [ -0.0005113300000000, 0.0001778500000000, 0.0003763200000000 ] - [ -0.0005103600000000, -0.0001798500000000, -0.0003757000000000 ] - [ 0.0001381400000000, 0.0005645800000000, -0.0002697500000000 ] - [ 0.0001364600000000, -0.0005641100000000, 0.0002679300000000 ] - [ -0.0001776600000000, -0.0000003300000000, 0.0000002600000000 ] - [ 0.0001466100000000, 0.0001912600000000, 0.0001076700000000 ] - [ -0.0003379300000000, 0.0000003900000000, 0.0000004000000000 ] - [ 0.0001475500000000, -0.0001877800000000, -0.0001066100000000 ] - [ 0.0126928600000000, 0.0047703900000000, 0.0095945200000000 ] - [ -0.0046583100000000, -0.0000009100000000, 0.0000002300000000 ] - [ 0.0122598600000000, -0.0044398900000000, -0.0091208500000000 ] - [ 0.0013308900000000, 0.0000014200000000, -0.0000007800000000 ] - [ -0.0008476400000000, -0.0022081600000000, 0.0003129000000000 ] - [ -0.0008442300000000, 0.0021939900000000, -0.0003078600000000 ] - [ -0.0010345400000000, 0.0013732200000000, -0.0004234900000000 ] - [ -0.0010445100000000, -0.0013639600000000, 0.0004258400000000 ] - [ 0.0045018100000000, 0.0000248200000000, -0.0000167500000000 ] - [ 0.0001932800000000, -0.0000008900000000, -0.0000012600000000 ] - [ -0.0001026900000000, -0.0000036000000000, -0.0000807100000000 ] - [ -0.0001027300000000, 0.0000022200000000, 0.0000746200000000 ] - [ 0.0000435300000000, 0.0001761600000000, -0.0000728700000000 ] - [ 0.0000444000000000, -0.0001756300000000, 0.0000705400000000 ] - [ -0.0000976600000000, 0.0000004800000000, -0.0000026600000000 ] - [ 0.0001005600000000, 0.0000535700000000, -0.0001420200000000 ] - [ -0.0002606300000000, 0.0000005100000000, -0.0000018600000000 ] - [ 0.0001012100000000, -0.0000533000000000, 0.0001390400000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0002415500000000, 0.0006380900000000 ] - [ 0.0002574100000000, 0.0001486100000000, 0.0005599300000000 ] - [ -0.0002574100000000, 0.0001486100000000, 0.0005599300000000 ] - [ 0.0000048500000000, 0.0000028000000000, 0.0004207100000000 ] - [ -0.0000048500000000, 0.0000028000000000, 0.0004207100000000 ] - [ 0.0000000000000000, -0.0002972300000000, 0.0005599300000000 ] - [ 0.0002091900000000, -0.0001207800000000, 0.0006380900000000 ] - [ 0.0000000000000000, -0.0000056000000000, 0.0004207100000000 ] - [ -0.0002091900000000, -0.0001207800000000, 0.0006380900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006253900000000 ] - [ -0.0003626700000000, -0.0001676000000000, -0.0003868600000000 ] - [ 0.0003626700000000, -0.0001676000000000, -0.0003868600000000 ] - [ 0.0003264800000000, -0.0002302800000000, -0.0003868600000000 ] - [ -0.0003264800000000, -0.0002302800000000, -0.0003868600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005671500000000 ] - [ -0.0000361800000000, 0.0003978800000000, -0.0003868600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000678700000000 ] - [ 0.0000361800000000, 0.0003978800000000, -0.0003868600000000 ] - [ 0.0000303500000000, 0.0000175200000000, -0.0004171100000000 ] - [ 0.0000000000000000, -0.0000507900000000, -0.0003941900000000 ] - [ -0.0000303500000000, 0.0000175200000000, -0.0004171100000000 ] - [ 0.0000000000000000, 0.0000644300000000, -0.0004085200000000 ] - [ -0.0000439800000000, 0.0000253900000000, -0.0003941900000000 ] - [ 0.0000439800000000, 0.0000253900000000, -0.0003941900000000 ] - [ 0.0000557900000000, -0.0000322100000000, -0.0004085200000000 ] - [ -0.0000557900000000, -0.0000322100000000, -0.0004085200000000 ] - [ 0.0000000000000000, -0.0000350500000000, -0.0004171100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0582684000000000 ] - [ -0.0003459400000000, -0.0002903400000000, -0.0019355800000000 ] - [ 0.0003459400000000, -0.0002903400000000, -0.0019355800000000 ] - [ 0.0004244100000000, -0.0001544300000000, -0.0019355800000000 ] - [ -0.0004244100000000, -0.0001544300000000, -0.0019355800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009777300000000 ] - [ 0.0000784700000000, 0.0004447600000000, -0.0019355800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009774500000000 ] - [ -0.0000784700000000, 0.0004447600000000, -0.0019355800000000 ] - [ -0.0018895600000000, -0.0010909400000000, 0.0034310700000000 ] - [ 0.0000000000000000, -0.0000299600000000, 0.0000339800000000 ] - [ 0.0018895600000000, -0.0010909400000000, 0.0034310700000000 ] - [ 0.0000000000000000, -0.0004492200000000, 0.0002161700000000 ] - [ -0.0000259500000000, 0.0000149800000000, 0.0000339800000000 ] - [ 0.0000259500000000, 0.0000149800000000, 0.0000339800000000 ] - [ -0.0003890400000000, 0.0002246100000000, 0.0002161700000000 ] - [ 0.0003890400000000, 0.0002246100000000, 0.0002161700000000 ] - [ 0.0000000000000000, 0.0021818800000000, 0.0034310700000000 ] - [ 0.0000350900000000, 0.0000202600000000, 0.0001192800000000 ] - [ 0.0000000000000000, -0.0000340700000000, 0.0000977500000000 ] - [ -0.0000350900000000, 0.0000202600000000, 0.0001192800000000 ] - [ 0.0000000000000000, 0.0001731800000000, 0.0001857400000000 ] - [ -0.0000295100000000, 0.0000170400000000, 0.0000977500000000 ] - [ 0.0000295100000000, 0.0000170400000000, 0.0000977500000000 ] - [ 0.0001499700000000, -0.0000865900000000, 0.0001857400000000 ] - [ -0.0001499700000000, -0.0000865900000000, 0.0001857400000000 ] - [ 0.0000000000000000, -0.0000405200000000, 0.0001192800000000 ] - [ 0.0000000000000000, 0.0033135500000000, 0.0026156300000000 ] - [ 0.0018231500000000, 0.0010526000000000, 0.0013312300000000 ] - [ -0.0018231500000000, 0.0010526000000000, 0.0013312300000000 ] - [ -0.0000053000000000, -0.0000030600000000, -0.0000602600000000 ] - [ 0.0000053000000000, -0.0000030600000000, -0.0000602600000000 ] - [ 0.0000000000000000, -0.0021052000000000, 0.0013312300000000 ] - [ 0.0028696200000000, -0.0016567800000000, 0.0026156300000000 ] - [ 0.0000000000000000, 0.0000061100000000, -0.0000602600000000 ] - [ -0.0028696200000000, -0.0016567800000000, 0.0026156300000000 ] - [ 0.0000000000000000, -0.0002132600000000, 0.0001180500000000 ] - [ -0.0003131200000000, -0.0001807800000000, 0.0001831100000000 ] - [ 0.0003131200000000, -0.0001807800000000, 0.0001831100000000 ] - [ -0.0000843400000000, -0.0000486900000000, 0.0000957500000000 ] - [ 0.0000843400000000, -0.0000486900000000, 0.0000957500000000 ] - [ 0.0000000000000000, 0.0003615600000000, 0.0001831100000000 ] - [ -0.0001846900000000, 0.0001066300000000, 0.0001180500000000 ] - [ 0.0000000000000000, 0.0000973800000000, 0.0000957500000000 ] - [ 0.0001846900000000, 0.0001066300000000, 0.0001180500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008206100000000 ] - [ -0.0000103800000000, 0.0000135600000000, 0.0008273900000000 ] - [ 0.0000103800000000, 0.0000135600000000, 0.0008273900000000 ] - [ -0.0000065500000000, -0.0000157700000000, 0.0008273900000000 ] - [ 0.0000065500000000, -0.0000157700000000, 0.0008273900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008862700000000 ] - [ -0.0000169400000000, 0.0000022100000000, 0.0008273900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009015600000000 ] - [ 0.0000169400000000, 0.0000022100000000, 0.0008273900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012715600000000 ] - [ 0.0009440500000000, -0.0006150100000000, -0.0005012200000000 ] - [ -0.0009440500000000, -0.0006150100000000, -0.0005012200000000 ] - [ 0.0000605900000000, 0.0011250800000000, -0.0005012200000000 ] - [ -0.0000605900000000, 0.0011250800000000, -0.0005012200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001820000000000 ] - [ 0.0010046400000000, -0.0005100700000000, -0.0005012200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001848600000000 ] - [ -0.0010046400000000, -0.0005100700000000, -0.0005012200000000 ] - [ 0.0105418300000000, 0.0060863300000000, 0.0139870300000000 ] - [ 0.0000000000000000, 0.0006911300000000, 0.0013890100000000 ] - [ -0.0105418300000000, 0.0060863300000000, 0.0139870300000000 ] - [ 0.0000000000000000, -0.0007890100000000, 0.0016053100000000 ] - [ 0.0005985400000000, -0.0003455700000000, 0.0013890100000000 ] - [ -0.0005985400000000, -0.0003455700000000, 0.0013890100000000 ] - [ -0.0006833000000000, 0.0003945100000000, 0.0016053100000000 ] - [ 0.0006833000000000, 0.0003945100000000, 0.0016053100000000 ] - [ 0.0000000000000000, -0.0121726500000000, 0.0139870300000000 ] - [ 0.0000000000000000, -0.0000006200000000, -0.0005808800000000 ] - [ -0.0000853600000000, -0.0000492800000000, -0.0005614600000000 ] - [ 0.0000853600000000, -0.0000492800000000, -0.0005614600000000 ] - [ 0.0000863100000000, 0.0000498300000000, -0.0005628800000000 ] - [ -0.0000863100000000, 0.0000498300000000, -0.0005628800000000 ] - [ 0.0000000000000000, 0.0000985600000000, -0.0005614600000000 ] - [ -0.0000005300000000, 0.0000003100000000, -0.0005808800000000 ] - [ 0.0000000000000000, -0.0000996600000000, -0.0005628800000000 ] - [ 0.0000005300000000, 0.0000003100000000, -0.0005808800000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0001074000000000, -0.0006945200000000 ] - [ -0.0002313300000000, -0.0001335600000000, -0.0005759600000000 ] - [ 0.0002313300000000, -0.0001335600000000, -0.0005759600000000 ] - [ 0.0000294800000000, 0.0000170200000000, -0.0004342300000000 ] - [ -0.0000294800000000, 0.0000170200000000, -0.0004342300000000 ] - [ 0.0000000000000000, 0.0002671200000000, -0.0005759600000000 ] - [ -0.0000930200000000, 0.0000537000000000, -0.0006945200000000 ] - [ 0.0000000000000000, -0.0000340400000000, -0.0004342300000000 ] - [ 0.0000930200000000, 0.0000537000000000, -0.0006945200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006273700000000 ] - [ 0.0002620300000000, 0.0001666400000000, 0.0003883600000000 ] - [ -0.0002620300000000, 0.0001666400000000, 0.0003883600000000 ] - [ -0.0002753300000000, 0.0001436000000000, 0.0003883600000000 ] - [ 0.0002753300000000, 0.0001436000000000, 0.0003883600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005743900000000 ] - [ -0.0000133000000000, -0.0003102400000000, 0.0003883600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000652300000000 ] - [ 0.0000133000000000, -0.0003102400000000, 0.0003883600000000 ] - [ 0.0000192800000000, 0.0000111300000000, 0.0004405400000000 ] - [ 0.0000000000000000, 0.0000900300000000, 0.0004052500000000 ] - [ -0.0000192800000000, 0.0000111300000000, 0.0004405400000000 ] - [ 0.0000000000000000, -0.0000344600000000, 0.0004218200000000 ] - [ 0.0000779700000000, -0.0000450200000000, 0.0004052500000000 ] - [ -0.0000779700000000, -0.0000450200000000, 0.0004052500000000 ] - [ -0.0000298500000000, 0.0000172300000000, 0.0004218200000000 ] - [ 0.0000298500000000, 0.0000172300000000, 0.0004218200000000 ] - [ 0.0000000000000000, -0.0000222600000000, 0.0004405400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0572333900000000 ] - [ 0.0003362400000000, 0.0002912100000000, 0.0012314400000000 ] - [ -0.0003362400000000, 0.0002912100000000, 0.0012314400000000 ] - [ -0.0004203100000000, 0.0001455900000000, 0.0012314400000000 ] - [ 0.0004203100000000, 0.0001455900000000, 0.0012314400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002753200000000 ] - [ -0.0000840700000000, -0.0004368000000000, 0.0012314400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002757500000000 ] - [ 0.0000840700000000, -0.0004368000000000, 0.0012314400000000 ] - [ 0.0019125300000000, 0.0011042000000000, -0.0027637500000000 ] - [ 0.0000000000000000, 0.0000320800000000, 0.0006687600000000 ] - [ -0.0019125300000000, 0.0011042000000000, -0.0027637500000000 ] - [ 0.0000000000000000, 0.0004506200000000, 0.0004838500000000 ] - [ 0.0000277800000000, -0.0000160400000000, 0.0006687600000000 ] - [ -0.0000277800000000, -0.0000160400000000, 0.0006687600000000 ] - [ 0.0003902500000000, -0.0002253100000000, 0.0004838500000000 ] - [ -0.0003902500000000, -0.0002253100000000, 0.0004838500000000 ] - [ 0.0000000000000000, -0.0022084000000000, -0.0027637500000000 ] - [ -0.0000361700000000, -0.0000208800000000, -0.0008160700000000 ] - [ 0.0000000000000000, 0.0000353400000000, -0.0007952000000000 ] - [ 0.0000361700000000, -0.0000208800000000, -0.0008160700000000 ] - [ 0.0000000000000000, -0.0001731400000000, -0.0008809700000000 ] - [ 0.0000306100000000, -0.0000176700000000, -0.0007952000000000 ] - [ -0.0000306100000000, -0.0000176700000000, -0.0007952000000000 ] - [ -0.0001499400000000, 0.0000865700000000, -0.0008809700000000 ] - [ 0.0001499400000000, 0.0000865700000000, -0.0008809700000000 ] - [ 0.0000000000000000, 0.0000417600000000, -0.0008160700000000 ] - [ 0.0000000000000000, -0.0032873100000000, -0.0019035200000000 ] - [ -0.0018264500000000, -0.0010545000000000, -0.0006347600000000 ] - [ 0.0018264500000000, -0.0010545000000000, -0.0006347600000000 ] - [ 0.0000052600000000, 0.0000030400000000, 0.0007541100000000 ] - [ -0.0000052600000000, 0.0000030400000000, 0.0007541100000000 ] - [ 0.0000000000000000, 0.0021090100000000, -0.0006347600000000 ] - [ -0.0028468900000000, 0.0016436600000000, -0.0019035200000000 ] - [ 0.0000000000000000, -0.0000060800000000, 0.0007541100000000 ] - [ 0.0028468900000000, 0.0016436600000000, -0.0019035200000000 ] - [ 0.0000000000000000, 0.0002115900000000, -0.0008174000000000 ] - [ 0.0003141500000000, 0.0001813800000000, -0.0008836000000000 ] - [ -0.0003141500000000, 0.0001813800000000, -0.0008836000000000 ] - [ 0.0000862100000000, 0.0000497700000000, -0.0007972600000000 ] - [ -0.0000862100000000, 0.0000497700000000, -0.0007972600000000 ] - [ 0.0000000000000000, -0.0003627500000000, -0.0008836000000000 ] - [ 0.0001832400000000, -0.0001058000000000, -0.0008174000000000 ] - [ 0.0000000000000000, -0.0000995400000000, -0.0007972600000000 ] - [ -0.0001832400000000, -0.0001058000000000, -0.0008174000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001147900000000 ] - [ 0.0000122300000000, -0.0000135700000000, -0.0001244000000000 ] - [ -0.0000122300000000, -0.0000135700000000, -0.0001244000000000 ] - [ 0.0000056400000000, 0.0000173800000000, -0.0001244000000000 ] - [ -0.0000056400000000, 0.0000173800000000, -0.0001244000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001861100000000 ] - [ 0.0000178700000000, -0.0000038100000000, -0.0001244000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001986600000000 ] - [ -0.0000178700000000, -0.0000038100000000, -0.0001244000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012669500000000 ] - [ -0.0009514600000000, 0.0006185500000000, 0.0005016800000000 ] - [ 0.0009514600000000, 0.0006185500000000, 0.0005016800000000 ] - [ -0.0000599500000000, -0.0011332700000000, 0.0005016800000000 ] - [ 0.0000599500000000, -0.0011332700000000, 0.0005016800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001846700000000 ] - [ -0.0010114100000000, 0.0005147100000000, 0.0005016800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001845000000000 ] - [ 0.0010114100000000, 0.0005147100000000, 0.0005016800000000 ] - [ -0.0101868900000000, -0.0058814000000000, -0.0138298900000000 ] - [ 0.0000000000000000, -0.0006904300000000, -0.0013849100000000 ] - [ 0.0101868900000000, -0.0058814000000000, -0.0138298900000000 ] - [ 0.0000000000000000, 0.0007892800000000, -0.0015948600000000 ] - [ -0.0005979300000000, 0.0003452100000000, -0.0013849100000000 ] - [ 0.0005979300000000, 0.0003452100000000, -0.0013849100000000 ] - [ 0.0006835400000000, -0.0003946400000000, -0.0015948600000000 ] - [ -0.0006835400000000, -0.0003946400000000, -0.0015948600000000 ] - [ 0.0000000000000000, 0.0117628100000000, -0.0138298900000000 ] - [ 0.0000000000000000, 0.0000007600000000, 0.0005797800000000 ] - [ 0.0000850400000000, 0.0000491000000000, 0.0005580200000000 ] - [ -0.0000850400000000, 0.0000491000000000, 0.0005580200000000 ] - [ -0.0000857800000000, -0.0000495300000000, 0.0005610400000000 ] - [ 0.0000857800000000, -0.0000495300000000, 0.0005610400000000 ] - [ 0.0000000000000000, -0.0000982000000000, 0.0005580200000000 ] - [ 0.0000006600000000, -0.0000003800000000, 0.0005797800000000 ] - [ 0.0000000000000000, 0.0000990500000000, 0.0005610400000000 ] - [ -0.0000006600000000, -0.0000003800000000, 0.0005797800000000 ]- atom: 82 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0037901400000000, 0.0000318600000000, -0.0000056400000000 ] - [ 0.0016188900000000, 0.0006993200000000, 0.0008531000000000 ] - [ 0.0016006900000000, -0.0006848700000000, -0.0008694200000000 ] - [ -0.0001081700000000, -0.0004407500000000, 0.0003049600000000 ] - [ -0.0001394500000000, 0.0004598100000000, -0.0003133900000000 ] - [ 0.0004110800000000, -0.0000114000000000, -0.0000086200000000 ] - [ -0.0002728300000000, -0.0020411500000000, 0.0016554200000000 ] - [ 0.0006561200000000, -0.0000200100000000, -0.0000039000000000 ] - [ -0.0003140400000000, 0.0019965300000000, -0.0016705500000000 ] - [ -0.0000106200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000414900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000576400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000339700000000, -0.0000438900000000, -0.0000085500000000 ] - [ -0.0000160100000000, -0.0000448200000000, 0.0000085500000000 ] - [ -0.0000179000000000, -0.0000012700000000, 0.0000019500000000 ] - [ -0.0000160100000000, 0.0000448200000000, -0.0000085500000000 ] - [ -0.0000179000000000, 0.0000012700000000, -0.0000019500000000 ] - [ 0.0000339700000000, 0.0000438900000000, 0.0000085500000000 ] - [ -0.0002728300000000, 0.0020411500000000, -0.0016554200000000 ] - [ 0.0006561200000000, 0.0000200100000000, 0.0000039000000000 ] - [ -0.0003140400000000, -0.0019965300000000, 0.0016705500000000 ] - [ 0.0004110800000000, 0.0000114000000000, 0.0000086200000000 ] - [ -0.0001081700000000, 0.0004407500000000, -0.0003049600000000 ] - [ -0.0001394500000000, -0.0004598100000000, 0.0003133900000000 ] - [ 0.0016188900000000, -0.0006993200000000, -0.0008531000000000 ] - [ 0.0016006900000000, 0.0006848700000000, 0.0008694200000000 ] - [ -0.0037901400000000, -0.0000318600000000, 0.0000056400000000 ] - [ 0.0009575300000000, 0.0000024800000000, -0.0003563700000000 ] - [ -0.0005096700000000, 0.0001894800000000, -0.0012997400000000 ] - [ -0.0005111700000000, -0.0001908800000000, 0.0005952300000000 ] - [ 0.0001474500000000, 0.0005581000000000, 0.0006559000000000 ] - [ 0.0001467300000000, -0.0005588300000000, -0.0013596400000000 ] - [ -0.0003384400000000, -0.0000009600000000, -0.0003507900000000 ] - [ 0.0001386000000000, 0.0001937200000000, -0.0002894300000000 ] - [ -0.0001783200000000, -0.0000001000000000, -0.0003515300000000 ] - [ 0.0001360600000000, -0.0001964800000000, -0.0004100600000000 ] - [ 0.0126992000000000, 0.0047504400000000, 0.0109183500000000 ] - [ -0.0046578900000000, -0.0000012900000000, 0.0003466200000000 ] - [ 0.0122549900000000, -0.0044607300000000, -0.0098134000000000 ] - [ 0.0013307800000000, -0.0000034200000000, 0.0003523100000000 ] - [ -0.0008435000000000, -0.0021984800000000, 0.0009461100000000 ] - [ -0.0008479900000000, 0.0022034100000000, -0.0002507200000000 ] - [ -0.0010387700000000, 0.0013724200000000, -0.0003369100000000 ] - [ -0.0010403600000000, -0.0013646900000000, 0.0010298400000000 ] - [ 0.0045014300000000, 0.0000608400000000, 0.0003049600000000 ] - [ 0.0001001100000000, -0.0000543900000000, -0.0003458900000000 ] - [ -0.0002609600000000, -0.0000001600000000, -0.0003468000000000 ] - [ 0.0001014000000000, 0.0000526700000000, -0.0003464700000000 ] - [ -0.0000977600000000, -0.0000002700000000, -0.0003459100000000 ] - [ 0.0000442900000000, -0.0001765300000000, -0.0004332000000000 ] - [ 0.0000431300000000, 0.0001752400000000, -0.0002608900000000 ] - [ -0.0001022300000000, 0.0000023600000000, -0.0002605100000000 ] - [ -0.0001026500000000, -0.0000029600000000, -0.0004311600000000 ] - [ 0.0001934300000000, -0.0000000600000000, -0.0003462000000000 ] - [ 0.0001934300000000, 0.0000000600000000, 0.0003462000000000 ] - [ -0.0001022300000000, -0.0000023600000000, 0.0002605100000000 ] - [ -0.0001026500000000, 0.0000029600000000, 0.0004311600000000 ] - [ 0.0000442900000000, 0.0001765300000000, 0.0004332000000000 ] - [ 0.0000431300000000, -0.0001752400000000, 0.0002608900000000 ] - [ -0.0000977600000000, 0.0000002700000000, 0.0003459100000000 ] - [ 0.0001001100000000, 0.0000543900000000, 0.0003458900000000 ] - [ -0.0002609600000000, 0.0000001600000000, 0.0003468000000000 ] - [ 0.0001014000000000, -0.0000526700000000, 0.0003464700000000 ] - [ 0.0045014300000000, -0.0000608400000000, -0.0003049600000000 ] - [ -0.0010387700000000, -0.0013724200000000, 0.0003369100000000 ] - [ -0.0010403600000000, 0.0013646900000000, -0.0010298400000000 ] - [ -0.0008435000000000, 0.0021984800000000, -0.0009461100000000 ] - [ -0.0008479900000000, -0.0022034100000000, 0.0002507200000000 ] - [ 0.0013307800000000, 0.0000034200000000, -0.0003523100000000 ] - [ 0.0126992000000000, -0.0047504400000000, -0.0109183500000000 ] - [ -0.0046578900000000, 0.0000012900000000, -0.0003466200000000 ] - [ 0.0122549900000000, 0.0044607300000000, 0.0098134000000000 ] - [ 0.0009575300000000, -0.0000024800000000, 0.0003563700000000 ] - [ -0.0005096700000000, -0.0001894800000000, 0.0012997400000000 ] - [ -0.0005111700000000, 0.0001908800000000, -0.0005952300000000 ] - [ 0.0001360600000000, 0.0001964800000000, 0.0004100600000000 ] - [ 0.0001386000000000, -0.0001937200000000, 0.0002894300000000 ] - [ -0.0001783200000000, 0.0000001000000000, 0.0003515300000000 ] - [ 0.0001467300000000, 0.0005588300000000, 0.0013596400000000 ] - [ -0.0003384400000000, 0.0000009600000000, 0.0003507900000000 ] - [ 0.0001474500000000, -0.0005581000000000, -0.0006559000000000 ] - [ -0.0818764300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0168144500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0166029900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002442600000000, -0.0094930200000000, 0.0041584500000000 ] - [ 0.0002299900000000, 0.0095263500000000, -0.0041752100000000 ] - [ 0.0016965600000000, 0.0000033900000000, 0.0000027600000000 ] - [ 0.0002299900000000, -0.0095263500000000, 0.0041752100000000 ] - [ 0.0016965600000000, -0.0000033900000000, -0.0000027600000000 ] - [ 0.0002442600000000, 0.0094930200000000, -0.0041584500000000 ] - [ -0.0004126800000000, -0.0002893200000000, 0.0005623600000000 ] - [ 0.0008548800000000, 0.0000003500000000, 0.0000018800000000 ] - [ -0.0004120200000000, 0.0002903700000000, -0.0005588600000000 ] - [ -0.0009694000000000, -0.0000007400000000, 0.0000027800000000 ] - [ 0.0004880200000000, 0.0002126800000000, 0.0002201000000000 ] - [ 0.0004884200000000, -0.0002104400000000, -0.0002179800000000 ] - [ -0.0000003200000000, -0.0005608000000000, 0.0003453400000000 ] - [ 0.0000016900000000, 0.0005594600000000, -0.0003398400000000 ] - [ 0.0000896800000000, -0.0000011600000000, 0.0000006200000000 ] - [ 0.0000896800000000, 0.0000011600000000, -0.0000006200000000 ] - [ -0.0000003200000000, 0.0005608000000000, -0.0003453400000000 ] - [ 0.0000016900000000, -0.0005594600000000, 0.0003398400000000 ] - [ 0.0004880200000000, -0.0002126800000000, -0.0002201000000000 ] - [ 0.0004884200000000, 0.0002104400000000, 0.0002179800000000 ] - [ -0.0009694000000000, 0.0000007400000000, -0.0000027800000000 ] - [ -0.0004126800000000, 0.0002893200000000, -0.0005623600000000 ] - [ 0.0008548800000000, -0.0000003500000000, -0.0000018800000000 ] - [ -0.0004120200000000, -0.0002903700000000, 0.0005588600000000 ]- atom: 82 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0017945100000000, 0.0018924500000000 ] - [ 0.0008290100000000, 0.0004786300000000, 0.0007466900000000 ] - [ -0.0008290100000000, 0.0004786300000000, 0.0007466900000000 ] - [ 0.0001642500000000, 0.0000948300000000, -0.0001461300000000 ] - [ -0.0001642500000000, 0.0000948300000000, -0.0001461300000000 ] - [ 0.0000000000000000, -0.0009572500000000, 0.0007466900000000 ] - [ 0.0015540900000000, -0.0008972500000000, 0.0018924500000000 ] - [ 0.0000000000000000, -0.0001896600000000, -0.0001461300000000 ] - [ -0.0015540900000000, -0.0008972500000000, 0.0018924500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004942600000000 ] - [ -0.0000505000000000, 0.0000372800000000, 0.0004724700000000 ] - [ 0.0000505000000000, 0.0000372800000000, 0.0004724700000000 ] - [ -0.0000070400000000, -0.0000623700000000, 0.0004724700000000 ] - [ 0.0000070400000000, -0.0000623700000000, 0.0004724700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004619400000000 ] - [ -0.0000575400000000, 0.0000250900000000, 0.0004724700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004580800000000 ] - [ 0.0000575400000000, 0.0000250900000000, 0.0004724700000000 ] - [ -0.0014881500000000, -0.0008591800000000, 0.0019002900000000 ] - [ 0.0000000000000000, -0.0001524200000000, -0.0001351000000000 ] - [ 0.0014881500000000, -0.0008591800000000, 0.0019002900000000 ] - [ 0.0000000000000000, -0.0009296500000000, 0.0007653500000000 ] - [ -0.0001320000000000, 0.0000762100000000, -0.0001351000000000 ] - [ 0.0001320000000000, 0.0000762100000000, -0.0001351000000000 ] - [ -0.0008051000000000, 0.0004648200000000, 0.0007653500000000 ] - [ 0.0008051000000000, 0.0004648200000000, 0.0007653500000000 ] - [ 0.0000000000000000, 0.0017183600000000, 0.0019002900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016247100000000 ] - [ -0.0003757800000000, 0.0000933200000000, -0.0008534700000000 ] - [ 0.0003757800000000, 0.0000933200000000, -0.0008534700000000 ] - [ 0.0001070700000000, -0.0003721000000000, -0.0008534700000000 ] - [ -0.0001070700000000, -0.0003721000000000, -0.0008534700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005345500000000 ] - [ -0.0002687100000000, 0.0002787800000000, -0.0008534700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001672800000000 ] - [ 0.0002687100000000, 0.0002787800000000, -0.0008534700000000 ] - [ 0.0095170100000000, 0.0054946500000000, 0.0143499900000000 ] - [ 0.0000000000000000, 0.0003584300000000, 0.0017341700000000 ] - [ -0.0095170100000000, 0.0054946500000000, 0.0143499900000000 ] - [ 0.0000000000000000, -0.0004934900000000, 0.0019481500000000 ] - [ 0.0003104100000000, -0.0001792100000000, 0.0017341700000000 ] - [ -0.0003104100000000, -0.0001792100000000, 0.0017341700000000 ] - [ -0.0004273700000000, 0.0002467400000000, 0.0019481500000000 ] - [ 0.0004273700000000, 0.0002467400000000, 0.0019481500000000 ] - [ 0.0000000000000000, -0.0109893000000000, 0.0143499900000000 ] - [ 0.0001394200000000, 0.0000804900000000, -0.0009271700000000 ] - [ 0.0000000000000000, 0.0000832500000000, -0.0009098200000000 ] - [ -0.0001394200000000, 0.0000804900000000, -0.0009271700000000 ] - [ 0.0000000000000000, 0.0000895600000000, -0.0009069600000000 ] - [ 0.0000721000000000, -0.0000416300000000, -0.0009098200000000 ] - [ -0.0000721000000000, -0.0000416300000000, -0.0009098200000000 ] - [ 0.0000775600000000, -0.0000447800000000, -0.0009069600000000 ] - [ -0.0000775600000000, -0.0000447800000000, -0.0009069600000000 ] - [ 0.0000000000000000, -0.0001609900000000, -0.0009271700000000 ] - [ 0.0000000000000000, -0.0001632100000000, -0.0002334200000000 ] - [ -0.0000779200000000, -0.0000449900000000, -0.0002124100000000 ] - [ 0.0000779200000000, -0.0000449900000000, -0.0002124100000000 ] - [ -0.0000712100000000, -0.0000411100000000, -0.0002147100000000 ] - [ 0.0000712100000000, -0.0000411100000000, -0.0002147100000000 ] - [ 0.0000000000000000, 0.0000899700000000, -0.0002124100000000 ] - [ -0.0001413500000000, 0.0000816100000000, -0.0002334200000000 ] - [ 0.0000000000000000, 0.0000822300000000, -0.0002147100000000 ] - [ 0.0001413500000000, 0.0000816100000000, -0.0002334200000000 ] - [ 0.0000000000000000, -0.0106200500000000, 0.0134677800000000 ] - [ 0.0004218200000000, 0.0002435400000000, 0.0012519100000000 ] - [ -0.0004218200000000, 0.0002435400000000, 0.0012519100000000 ] - [ -0.0003108800000000, -0.0001794800000000, 0.0010393500000000 ] - [ 0.0003108800000000, -0.0001794800000000, 0.0010393500000000 ] - [ 0.0000000000000000, -0.0004870700000000, 0.0012519100000000 ] - [ -0.0091972300000000, 0.0053100200000000, 0.0134677800000000 ] - [ 0.0000000000000000, 0.0003589700000000, 0.0010393500000000 ] - [ 0.0091972300000000, 0.0053100200000000, 0.0134677800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009125800000000 ] - [ 0.0003756800000000, 0.0000934100000000, -0.0001495900000000 ] - [ -0.0003756800000000, 0.0000934100000000, -0.0001495900000000 ] - [ -0.0002687300000000, 0.0002786400000000, -0.0001495900000000 ] - [ 0.0002687300000000, 0.0002786400000000, -0.0001495900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005355200000000 ] - [ 0.0001069400000000, -0.0003720500000000, -0.0001495900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001666900000000 ] - [ -0.0001069400000000, -0.0003720500000000, -0.0001495900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0664773300000000 ] - [ -0.0000145500000000, -0.0048115100000000, -0.0074430100000000 ] - [ 0.0000145500000000, -0.0048115100000000, -0.0074430100000000 ] - [ 0.0041741600000000, 0.0023931600000000, -0.0074430100000000 ] - [ -0.0041741600000000, 0.0023931600000000, -0.0074430100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014959500000000 ] - [ 0.0041596200000000, 0.0024183500000000, -0.0074430100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015039100000000 ] - [ -0.0041596200000000, 0.0024183500000000, -0.0074430100000000 ] - [ 0.0005630100000000, 0.0003250500000000, 0.0009846000000000 ] - [ 0.0000000000000000, 0.0002535100000000, 0.0005645900000000 ] - [ -0.0005630100000000, 0.0003250500000000, 0.0009846000000000 ] - [ 0.0000000000000000, 0.0003955500000000, 0.0004918700000000 ] - [ 0.0002195500000000, -0.0001267600000000, 0.0005645900000000 ] - [ -0.0002195500000000, -0.0001267600000000, 0.0005645900000000 ] - [ 0.0003425600000000, -0.0001977800000000, 0.0004918700000000 ] - [ -0.0003425600000000, -0.0001977800000000, 0.0004918700000000 ] - [ 0.0000000000000000, -0.0006501000000000, 0.0009846000000000 ] - [ 0.0000000000000000, -0.0006448000000000, 0.0009800600000000 ] - [ -0.0003427000000000, -0.0001978600000000, 0.0004860700000000 ] - [ 0.0003427000000000, -0.0001978600000000, 0.0004860700000000 ] - [ -0.0002186000000000, -0.0001262100000000, 0.0005628800000000 ] - [ 0.0002186000000000, -0.0001262100000000, 0.0005628800000000 ] - [ 0.0000000000000000, 0.0003957200000000, 0.0004860700000000 ] - [ -0.0005584100000000, 0.0003224000000000, 0.0009800600000000 ] - [ 0.0000000000000000, 0.0002524200000000, 0.0005628800000000 ] - [ 0.0005584100000000, 0.0003224000000000, 0.0009800600000000 ]