# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a63a0e53-cf2e-4e67-b605-9c686836894a/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 K2VCuS4 / Fddd (70) / materials id 15147](https://mdr.nims.go.jp/datasets/8fb62666-e331-4e9c-9326-9d6e37284282) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 6.389721105000000, 11.221418685000000 ] # a - [ 2.672578835000000, 0.000000000000000, 11.221418685000000 ] # b - [ 2.672578835000000, 6.389721105000000, 0.000000000000000 ] # c points: - symbol: S # 1 coordinates: [ 0.670024650000000, 0.940630090000000, 0.026789310000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.579975350000000, 0.309369910000000, 0.223210690000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.309369910000000, 0.579975350000000, 0.887444050000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.223210690000000, 0.887444050000000, 0.579975350000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.362555950000000, 0.026789310000000, 0.940630090000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.026789310000000, 0.362555950000000, 0.670024650000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.940630090000000, 0.670024650000000, 0.362555950000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.887444050000000, 0.223210690000000, 0.309369910000000 ] mass: 32.065000 - symbol: K # 9 coordinates: [ 0.320847640000000, 0.320847640000000, 0.679152360000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.570847640000000, 0.570847640000000, 0.929152360000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.679152360000000, 0.679152360000000, 0.320847640000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.929152360000000, 0.929152360000000, 0.570847640000000 ] mass: 39.098300 - symbol: V # 13 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 50.941500 - symbol: V # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 50.941500 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ -0.187085220256936, 0.078250676638883, 0.044557645876663 ] # a* - [ 0.187085220256936, -0.078250676638883, 0.044557645876663 ] # b* - [ 0.187085220256936, 0.078250676638883, -0.044557645876663 ] # c*unit_cell: lattice: - [ 5.345157670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.779442209999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.442837369999999 ] # c points: - symbol: S # 1 coordinates: [ 0.483709700000000, 0.348406980000000, 0.805327370000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.266290300000000, 0.401593020000000, 0.444672630000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.733709700000000, 0.598406980000000, 0.444672630000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.733709700000000, 0.401593020000000, 0.555327370000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.483709700000000, 0.151593020000000, 0.694672630000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.016290300000000, 0.348406980000000, 0.694672630000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.016290300000000, 0.151593020000000, 0.805327370000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.266290300000000, 0.598406980000000, 0.555327370000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.483709700000000, 0.848406980000000, 0.305327370000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.266290300000000, 0.901593020000000, 0.944672630000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 11 coordinates: [ 0.733709700000000, 0.098406980000000, 0.944672630000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 12 coordinates: [ 0.733709700000000, 0.901593020000000, 0.055327370000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 13 coordinates: [ 0.483709700000000, 0.651593020000000, 0.194672630000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 14 coordinates: [ 0.016290300000000, 0.848406980000000, 0.194672630000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 15 coordinates: [ 0.016290300000000, 0.651593020000000, 0.305327370000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 16 coordinates: [ 0.266290300000000, 0.098406980000000, 0.055327370000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 17 coordinates: [ 0.983709700000000, 0.348406980000000, 0.305327370000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 18 coordinates: [ 0.766290300000000, 0.401593020000000, 0.944672630000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 19 coordinates: [ 0.233709700000000, 0.598406980000000, 0.944672630000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 20 coordinates: [ 0.233709700000000, 0.401593020000000, 0.055327370000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 21 coordinates: [ 0.983709700000000, 0.151593020000000, 0.194672630000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 22 coordinates: [ 0.516290300000000, 0.348406980000000, 0.194672630000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 23 coordinates: [ 0.516290300000000, 0.151593020000000, 0.305327370000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 24 coordinates: [ 0.766290300000000, 0.598406980000000, 0.055327370000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 25 coordinates: [ 0.983709700000000, 0.848406980000000, 0.805327370000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 26 coordinates: [ 0.766290300000000, 0.901593020000000, 0.444672630000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 27 coordinates: [ 0.233709700000000, 0.098406980000000, 0.444672630000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 28 coordinates: [ 0.233709700000000, 0.901593020000000, 0.555327370000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 29 coordinates: [ 0.983709700000000, 0.651593020000000, 0.694672630000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 30 coordinates: [ 0.516290300000000, 0.848406980000000, 0.694672630000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 31 coordinates: [ 0.516290300000000, 0.651593020000000, 0.805327370000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 32 coordinates: [ 0.766290300000000, 0.098406980000000, 0.555327370000000 ] mass: 32.065000 reduced_to: 8 - symbol: K # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.820847640000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.570847640000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.679152360000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 36 coordinates: [ 0.750000000000000, 0.250000000000000, 0.429152360000000 ] mass: 39.098300 reduced_to: 36 - symbol: K # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.320847640000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.250000000000000, 0.750000000000000, 0.070847640000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.179152360000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.929152360000000 ] mass: 39.098300 reduced_to: 36 - symbol: K # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.320847640000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.070847640000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.179152360000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 44 coordinates: [ 0.250000000000000, 0.250000000000000, 0.929152360000000 ] mass: 39.098300 reduced_to: 36 - symbol: K # 45 coordinates: [ 0.500000000000000, 0.000000000000000, 0.820847640000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 46 coordinates: [ 0.750000000000000, 0.750000000000000, 0.570847640000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.679152360000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 48 coordinates: [ 0.250000000000000, 0.750000000000000, 0.429152360000000 ] mass: 39.098300 reduced_to: 36 - symbol: V # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 50.941500 reduced_to: 49 - symbol: V # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 50 - symbol: V # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 50.941500 reduced_to: 49 - symbol: V # 52 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 50 - symbol: V # 53 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 50.941500 reduced_to: 49 - symbol: V # 54 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 50 - symbol: V # 55 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 50.941500 reduced_to: 49 - symbol: V # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 50 - symbol: Cu # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 58 - symbol: Cu # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 58 - symbol: Cu # 61 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 62 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 58 - symbol: Cu # 63 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 64 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 58supercell: lattice: - [ 10.690315340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.779442209999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.442837369999999 ] # c points: - symbol: S # 1 coordinates: [ 0.241854850000000, 0.348406980000000, 0.805327370000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.741854850000000, 0.348406980000000, 0.805327370000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.133145150000000, 0.401593020000000, 0.444672630000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.633145150000000, 0.401593020000000, 0.444672630000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 5 coordinates: [ 0.366854850000000, 0.598406980000000, 0.444672630000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.866854850000000, 0.598406980000000, 0.444672630000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.366854850000000, 0.401593020000000, 0.555327370000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.866854850000000, 0.401593020000000, 0.555327370000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.241854850000000, 0.151593020000000, 0.694672630000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.741854850000000, 0.151593020000000, 0.694672630000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.008145150000000, 0.348406980000000, 0.694672630000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.508145150000000, 0.348406980000000, 0.694672630000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 13 coordinates: [ 0.008145150000000, 0.151593020000000, 0.805327370000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.508145150000000, 0.151593020000000, 0.805327370000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.133145150000000, 0.598406980000000, 0.555327370000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.633145150000000, 0.598406980000000, 0.555327370000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 17 coordinates: [ 0.241854850000000, 0.848406980000000, 0.305327370000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 18 coordinates: [ 0.741854850000000, 0.848406980000000, 0.305327370000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 19 coordinates: [ 0.133145150000000, 0.901593020000000, 0.944672630000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 20 coordinates: [ 0.633145150000000, 0.901593020000000, 0.944672630000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 21 coordinates: [ 0.366854850000000, 0.098406980000000, 0.944672630000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 22 coordinates: [ 0.866854850000000, 0.098406980000000, 0.944672630000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 23 coordinates: [ 0.366854850000000, 0.901593020000000, 0.055327370000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 24 coordinates: [ 0.866854850000000, 0.901593020000000, 0.055327370000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 25 coordinates: [ 0.241854850000000, 0.651593020000000, 0.194672630000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 26 coordinates: [ 0.741854850000000, 0.651593020000000, 0.194672630000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 27 coordinates: [ 0.008145150000000, 0.848406980000000, 0.194672630000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 28 coordinates: [ 0.508145150000000, 0.848406980000000, 0.194672630000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 29 coordinates: [ 0.008145150000000, 0.651593020000000, 0.305327370000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 30 coordinates: [ 0.508145150000000, 0.651593020000000, 0.305327370000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 31 coordinates: [ 0.133145150000000, 0.098406980000000, 0.055327370000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 32 coordinates: [ 0.633145150000000, 0.098406980000000, 0.055327370000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 33 coordinates: [ 0.491854850000000, 0.348406980000000, 0.305327370000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 34 coordinates: [ 0.991854850000000, 0.348406980000000, 0.305327370000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 35 coordinates: [ 0.383145150000000, 0.401593020000000, 0.944672630000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 36 coordinates: [ 0.883145150000000, 0.401593020000000, 0.944672630000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 37 coordinates: [ 0.116854850000000, 0.598406980000000, 0.944672630000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 38 coordinates: [ 0.616854850000000, 0.598406980000000, 0.944672630000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 39 coordinates: [ 0.116854850000000, 0.401593020000000, 0.055327370000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 40 coordinates: [ 0.616854850000000, 0.401593020000000, 0.055327370000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 41 coordinates: [ 0.491854850000000, 0.151593020000000, 0.194672630000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 42 coordinates: [ 0.991854850000000, 0.151593020000000, 0.194672630000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 43 coordinates: [ 0.258145150000000, 0.348406980000000, 0.194672630000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 44 coordinates: [ 0.758145150000000, 0.348406980000000, 0.194672630000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 45 coordinates: [ 0.258145150000000, 0.151593020000000, 0.305327370000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 46 coordinates: [ 0.758145150000000, 0.151593020000000, 0.305327370000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 47 coordinates: [ 0.383145150000000, 0.598406980000000, 0.055327370000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 48 coordinates: [ 0.883145150000000, 0.598406980000000, 0.055327370000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 49 coordinates: [ 0.491854850000000, 0.848406980000000, 0.805327370000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 50 coordinates: [ 0.991854850000000, 0.848406980000000, 0.805327370000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 51 coordinates: [ 0.383145150000000, 0.901593020000000, 0.444672630000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 52 coordinates: [ 0.883145150000000, 0.901593020000000, 0.444672630000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 53 coordinates: [ 0.116854850000000, 0.098406980000000, 0.444672630000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 54 coordinates: [ 0.616854850000000, 0.098406980000000, 0.444672630000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 55 coordinates: [ 0.116854850000000, 0.901593020000000, 0.555327370000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 56 coordinates: [ 0.616854850000000, 0.901593020000000, 0.555327370000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 57 coordinates: [ 0.491854850000000, 0.651593020000000, 0.694672630000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 58 coordinates: [ 0.991854850000000, 0.651593020000000, 0.694672630000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 59 coordinates: [ 0.258145150000000, 0.848406980000000, 0.694672630000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 60 coordinates: [ 0.758145150000000, 0.848406980000000, 0.694672630000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 61 coordinates: [ 0.258145150000000, 0.651593020000000, 0.805327370000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 62 coordinates: [ 0.758145150000000, 0.651593020000000, 0.805327370000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 63 coordinates: [ 0.383145150000000, 0.098406980000000, 0.555327370000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 64 coordinates: [ 0.883145150000000, 0.098406980000000, 0.555327370000000 ] mass: 32.065000 reduced_to: 15 - symbol: K # 65 coordinates: [ 0.000000000000000, 0.500000000000000, 0.820847640000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 66 coordinates: [ 0.500000000000000, 0.500000000000000, 0.820847640000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.125000000000000, 0.250000000000000, 0.570847640000000 ] mass: 39.098300 reduced_to: 67 - symbol: K # 68 coordinates: [ 0.625000000000000, 0.250000000000000, 0.570847640000000 ] mass: 39.098300 reduced_to: 67 - symbol: K # 69 coordinates: [ 0.250000000000000, 0.500000000000000, 0.679152360000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.750000000000000, 0.500000000000000, 0.679152360000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 71 coordinates: [ 0.375000000000000, 0.250000000000000, 0.429152360000000 ] mass: 39.098300 reduced_to: 71 - symbol: K # 72 coordinates: [ 0.875000000000000, 0.250000000000000, 0.429152360000000 ] mass: 39.098300 reduced_to: 71 - symbol: K # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.320847640000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.320847640000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 75 coordinates: [ 0.125000000000000, 0.750000000000000, 0.070847640000000 ] mass: 39.098300 reduced_to: 67 - symbol: K # 76 coordinates: [ 0.625000000000000, 0.750000000000000, 0.070847640000000 ] mass: 39.098300 reduced_to: 67 - symbol: K # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.179152360000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.179152360000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 79 coordinates: [ 0.375000000000000, 0.750000000000000, 0.929152360000000 ] mass: 39.098300 reduced_to: 71 - symbol: K # 80 coordinates: [ 0.875000000000000, 0.750000000000000, 0.929152360000000 ] mass: 39.098300 reduced_to: 71 - symbol: K # 81 coordinates: [ 0.250000000000000, 0.500000000000000, 0.320847640000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 82 coordinates: [ 0.750000000000000, 0.500000000000000, 0.320847640000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 83 coordinates: [ 0.375000000000000, 0.250000000000000, 0.070847640000000 ] mass: 39.098300 reduced_to: 67 - symbol: K # 84 coordinates: [ 0.875000000000000, 0.250000000000000, 0.070847640000000 ] mass: 39.098300 reduced_to: 67 - symbol: K # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.179152360000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.179152360000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 87 coordinates: [ 0.125000000000000, 0.250000000000000, 0.929152360000000 ] mass: 39.098300 reduced_to: 71 - symbol: K # 88 coordinates: [ 0.625000000000000, 0.250000000000000, 0.929152360000000 ] mass: 39.098300 reduced_to: 71 - symbol: K # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.820847640000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.820847640000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 91 coordinates: [ 0.375000000000000, 0.750000000000000, 0.570847640000000 ] mass: 39.098300 reduced_to: 67 - symbol: K # 92 coordinates: [ 0.875000000000000, 0.750000000000000, 0.570847640000000 ] mass: 39.098300 reduced_to: 67 - symbol: K # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.679152360000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.679152360000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 95 coordinates: [ 0.125000000000000, 0.750000000000000, 0.429152360000000 ] mass: 39.098300 reduced_to: 71 - symbol: K # 96 coordinates: [ 0.625000000000000, 0.750000000000000, 0.429152360000000 ] mass: 39.098300 reduced_to: 71 - symbol: V # 97 coordinates: [ 0.125000000000000, 0.250000000000000, 0.750000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 98 coordinates: [ 0.625000000000000, 0.250000000000000, 0.750000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 99 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 99 - symbol: V # 100 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 99 - symbol: V # 101 coordinates: [ 0.125000000000000, 0.750000000000000, 0.250000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 102 coordinates: [ 0.625000000000000, 0.750000000000000, 0.250000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 103 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 99 - symbol: V # 104 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 99 - symbol: V # 105 coordinates: [ 0.375000000000000, 0.250000000000000, 0.250000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 106 coordinates: [ 0.875000000000000, 0.250000000000000, 0.250000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 99 - symbol: V # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 99 - symbol: V # 109 coordinates: [ 0.375000000000000, 0.750000000000000, 0.750000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 110 coordinates: [ 0.875000000000000, 0.750000000000000, 0.750000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 111 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 99 - symbol: V # 112 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 99 - symbol: Cu # 113 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 114 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 115 coordinates: [ 0.375000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 115 - symbol: Cu # 116 coordinates: [ 0.875000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 115 - symbol: Cu # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 119 coordinates: [ 0.375000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 115 - symbol: Cu # 120 coordinates: [ 0.875000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 115 - symbol: Cu # 121 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 122 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 123 coordinates: [ 0.125000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 115 - symbol: Cu # 124 coordinates: [ 0.625000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 115 - symbol: Cu # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 127 coordinates: [ 0.125000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 115 - symbol: Cu # 128 coordinates: [ 0.625000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 115displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0860070500000000, -0.0236839500000000, -0.0239969100000000 ] - [ 0.0001573100000000, 0.0004836900000000, 0.0000630700000000 ] - [ 0.0001018100000000, -0.0003296900000000, 0.0000908800000000 ] - [ 0.0001698000000000, -0.0002364500000000, 0.0001331500000000 ] - [ -0.0001261300000000, 0.0002735300000000, 0.0001083500000000 ] - [ -0.0001447000000000, 0.0002446000000000, 0.0001275800000000 ] - [ -0.0001755900000000, -0.0003049000000000, -0.0001264700000000 ] - [ 0.0000410200000000, -0.0004486200000000, 0.0001001200000000 ] - [ -0.0075195800000000, -0.0013824300000000, -0.0014190800000000 ] - [ 0.0007908700000000, -0.0009935400000000, -0.0005862800000000 ] - [ 0.0045914400000000, -0.0007291500000000, 0.0052887400000000 ] - [ 0.0055871700000000, -0.0003588400000000, -0.0027798100000000 ] - [ 0.0038660100000000, 0.0047447300000000, -0.0009207800000000 ] - [ 0.0047084300000000, -0.0030154900000000, -0.0005157200000000 ] - [ 0.0000711000000000, 0.0002894400000000, -0.0001081300000000 ] - [ 0.0002035700000000, 0.0002150100000000, -0.0001827000000000 ] - [ -0.0001252700000000, 0.0003089300000000, -0.0000521600000000 ] - [ -0.0001087200000000, 0.0003252900000000, -0.0000361600000000 ] - [ 0.0000488400000000, -0.0003416500000000, -0.0000365800000000 ] - [ 0.0002381600000000, -0.0001628100000000, 0.0001937500000000 ] - [ -0.0002105000000000, 0.0001621300000000, 0.0001479200000000 ] - [ 0.0001335900000000, 0.0005509700000000, -0.0002572900000000 ] - [ -0.0001547200000000, -0.0002840000000000, -0.0000640400000000 ] - [ -0.0001370400000000, -0.0002393600000000, -0.0001212600000000 ] - [ -0.0001658800000000, -0.0002344700000000, 0.0001533000000000 ] - [ -0.0001272000000000, -0.0002622400000000, 0.0001213900000000 ] - [ 0.0001275300000000, 0.0002788700000000, 0.0000993700000000 ] - [ 0.0001299000000000, 0.0002868900000000, 0.0001034600000000 ] - [ 0.0001203000000000, -0.0003014500000000, -0.0000552900000000 ] - [ 0.0001166800000000, -0.0003130600000000, -0.0000426400000000 ] - [ 0.0000606100000000, 0.0003486200000000, -0.0000634400000000 ] - [ 0.0002002700000000, 0.0002107600000000, -0.0001371200000000 ] - [ -0.0001091400000000, 0.0003173400000000, -0.0000379100000000 ] - [ -0.0001108200000000, 0.0003242100000000, -0.0000348800000000 ] - [ 0.0007896400000000, 0.0003592300000000, 0.0016680400000000 ] - [ 0.0000849500000000, -0.0004429100000000, -0.0001610100000000 ] - [ -0.0002160500000000, 0.0002634000000000, 0.0000612400000000 ] - [ 0.0001287700000000, 0.0005495400000000, -0.0001948700000000 ] - [ -0.0001749600000000, -0.0002801100000000, -0.0001164200000000 ] - [ 0.0000425800000000, -0.0005237600000000, 0.0001168900000000 ] - [ -0.0001194800000000, -0.0002921100000000, 0.0000975800000000 ] - [ -0.0001209400000000, -0.0003003300000000, 0.0000802300000000 ] - [ 0.0001315800000000, 0.0002656000000000, 0.0001219500000000 ] - [ 0.0001457300000000, 0.0002578000000000, 0.0001296300000000 ] - [ 0.0001121500000000, -0.0003282800000000, -0.0000345300000000 ] - [ 0.0001046800000000, -0.0003321000000000, -0.0000296500000000 ] - [ 0.0000172300000000, 0.0004982200000000, 0.0001007000000000 ] - [ 0.0001576800000000, 0.0002554200000000, -0.0000992100000000 ] - [ -0.0000150500000000, 0.0004348800000000, 0.0000139400000000 ] - [ -0.0000170900000000, 0.0005385600000000, -0.0000263000000000 ] - [ 0.0001345100000000, -0.0002479600000000, 0.0001220300000000 ] - [ 0.0001261200000000, -0.0002549500000000, 0.0001257500000000 ] - [ -0.0001205100000000, 0.0002975500000000, 0.0001158600000000 ] - [ -0.0001496300000000, 0.0002474900000000, 0.0001078800000000 ] - [ -0.0001555400000000, -0.0002575300000000, -0.0000830400000000 ] - [ -0.0001489700000000, -0.0002531100000000, -0.0001367400000000 ] - [ -0.0000002200000000, -0.0004315400000000, -0.0000239200000000 ] - [ -0.0000013700000000, -0.0006698000000000, -0.0000858000000000 ] - [ -0.0001082600000000, 0.0007002900000000, -0.0002408600000000 ] - [ 0.0002426300000000, 0.0002050700000000, 0.0001249500000000 ] - [ 0.0003659100000000, 0.0005658200000000, -0.0005430800000000 ] - [ 0.0004738900000000, -0.0001116400000000, -0.0002004500000000 ] - [ 0.0000179800000000, 0.0003997400000000, 0.0000809800000000 ] - [ 0.0001573000000000, 0.0003698600000000, 0.0000121700000000 ] - [ 0.0041644300000000, -0.0024132400000000, -0.0000840100000000 ] - [ 0.0008584300000000, 0.0007181400000000, -0.0002747800000000 ] - [ 0.0001544900000000, -0.0000870700000000, -0.0007591100000000 ] - [ -0.0000259700000000, 0.0000464700000000, -0.0000946000000000 ] - [ 0.0009166700000000, -0.0000447100000000, 0.0011156200000000 ] - [ -0.0005812500000000, 0.0001384600000000, 0.0002092800000000 ] - [ 0.0000024500000000, 0.0000109600000000, 0.0002049700000000 ] - [ -0.0000012800000000, -0.0000023900000000, 0.0001922300000000 ] - [ -0.0000004700000000, -0.0000006600000000, -0.0002994600000000 ] - [ 0.0000015100000000, 0.0000012800000000, -0.0002983200000000 ] - [ 0.0000398000000000, -0.0000544700000000, -0.0002801000000000 ] - [ -0.0000432300000000, -0.0001062600000000, -0.0003168800000000 ] - [ 0.0000008500000000, -0.0000014000000000, 0.0002300100000000 ] - [ -0.0000012300000000, 0.0000016200000000, 0.0002453300000000 ] - [ 0.0000372300000000, -0.0001318400000000, 0.0002062800000000 ] - [ -0.0000424900000000, -0.0000562500000000, 0.0003304500000000 ] - [ 0.0000004700000000, 0.0000013900000000, -0.0002954000000000 ] - [ -0.0000006500000000, -0.0000017500000000, -0.0003029900000000 ] - [ 0.0000300300000000, 0.0000940900000000, -0.0003321300000000 ] - [ -0.0000243500000000, 0.0000633700000000, -0.0002538700000000 ] - [ -0.0000004100000000, 0.0000006500000000, 0.0002007900000000 ] - [ 0.0000027600000000, 0.0000002700000000, 0.0001452000000000 ] - [ 0.0015490200000000, 0.0011609500000000, -0.0007159700000000 ] - [ -0.0002513700000000, 0.0001214100000000, 0.0002166200000000 ] - [ 0.0004481400000000, -0.0001559800000000, 0.0000139100000000 ] - [ -0.0004373600000000, -0.0001883200000000, -0.0001963800000000 ] - [ -0.0000010800000000, -0.0000234100000000, -0.0001519900000000 ] - [ 0.0000018900000000, -0.0000019000000000, -0.0002518400000000 ] - [ -0.0001094900000000, -0.0004669700000000, -0.0001370700000000 ] - [ 0.0002241500000000, -0.0001743800000000, 0.0003929200000000 ] - [ 0.0000044700000000, -0.0000074500000000, 0.0002150000000000 ] - [ -0.0000051100000000, -0.0000021200000000, 0.0002054400000000 ] - [ 0.0560671500000000, 0.0365245600000000, 0.0357726300000000 ] - [ -0.0006471300000000, -0.0008615700000000, -0.0014902700000000 ] - [ 0.0000338700000000, -0.0000145500000000, 0.0000021700000000 ] - [ -0.0001994600000000, 0.0001601600000000, -0.0000677700000000 ] - [ 0.0000296200000000, -0.0000302700000000, -0.0000387300000000 ] - [ 0.0000059800000000, -0.0000117700000000, -0.0000406200000000 ] - [ 0.0002422900000000, 0.0000940900000000, -0.0000413500000000 ] - [ -0.0002899800000000, -0.0002387000000000, 0.0000720600000000 ] - [ -0.0000133600000000, 0.0000138800000000, -0.0000405400000000 ] - [ -0.0000242900000000, 0.0000284800000000, -0.0000390800000000 ] - [ 0.0001666500000000, 0.0001521500000000, 0.0001339500000000 ] - [ -0.0005791000000000, -0.0004297100000000, -0.0000619100000000 ] - [ -0.0004161500000000, -0.0003419000000000, 0.0006409000000000 ] - [ -0.0004654500000000, 0.0000412900000000, 0.0000422700000000 ] - [ 0.0000706600000000, -0.0000641400000000, -0.0000461400000000 ] - [ 0.0001139800000000, -0.0000806200000000, -0.0000343700000000 ] - [ 0.0000138500000000, 0.0000287700000000, -0.0000215600000000 ] - [ 0.0000101700000000, 0.0000006200000000, -0.0000058800000000 ] - [ 0.0106206000000000, -0.0107975500000000, -0.0104106600000000 ] - [ 0.0001382400000000, 0.0003076000000000, 0.0003447800000000 ] - [ 0.0000142600000000, -0.0000189100000000, 0.0000332300000000 ] - [ -0.0000053800000000, 0.0000109700000000, -0.0000226500000000 ] - [ -0.0000167000000000, -0.0000041600000000, -0.0000120700000000 ] - [ 0.0000098600000000, -0.0000046500000000, -0.0000108700000000 ] - [ 0.0000549200000000, -0.0001009500000000, -0.0000534800000000 ] - [ 0.0000111700000000, 0.0000621600000000, -0.0000035900000000 ] - [ 0.0000057600000000, 0.0000039500000000, -0.0000110700000000 ] - [ 0.0000003200000000, 0.0000034100000000, -0.0000118300000000 ] - [ 0.0000003600000000, -0.0000159300000000, -0.0000011200000000 ] - [ -0.0000265200000000, -0.0000128000000000, -0.0000159600000000 ] - [ 0.0000176400000000, -0.0000509100000000, 0.0001503100000000 ] - [ 0.0000177600000000, -0.0000167200000000, -0.0000502700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0858624400000000, 0.0259047800000000, 0.0255837800000000 ] - [ -0.0004875100000000, -0.0000112200000000, -0.0003251400000000 ] - [ 0.0002075600000000, -0.0001933200000000, 0.0001249500000000 ] - [ 0.0001389500000000, -0.0002840300000000, 0.0000847200000000 ] - [ -0.0001820000000000, 0.0002481900000000, 0.0001083400000000 ] - [ -0.0001644800000000, 0.0002773700000000, 0.0000885300000000 ] - [ -0.0001313500000000, -0.0002170800000000, -0.0000890400000000 ] - [ -0.0003502500000000, -0.0000735300000000, -0.0003168900000000 ] - [ 0.0073400000000000, 0.0008672300000000, 0.0016482400000000 ] - [ -0.0011144400000000, 0.0005190100000000, 0.0008447700000000 ] - [ -0.0043387600000000, 0.0012424800000000, -0.0051294800000000 ] - [ -0.0052103500000000, 0.0008447300000000, 0.0029862000000000 ] - [ -0.0036075300000000, -0.0053248200000000, 0.0006956700000000 ] - [ -0.0043348300000000, 0.0024865800000000, 0.0002697400000000 ] - [ 0.0002389100000000, 0.0002337900000000, -0.0001078300000000 ] - [ 0.0001052000000000, 0.0003057600000000, -0.0000355200000000 ] - [ -0.0001904000000000, 0.0002103100000000, -0.0001651600000000 ] - [ -0.0001929300000000, 0.0002048000000000, -0.0001723700000000 ] - [ 0.0002529000000000, -0.0001893000000000, 0.0002457500000000 ] - [ 0.0000706100000000, -0.0003630800000000, 0.0000195700000000 ] - [ -0.0000940100000000, 0.0003707700000000, 0.0000584400000000 ] - [ -0.0004375900000000, -0.0000238300000000, 0.0004711000000000 ] - [ -0.0001499200000000, -0.0002462400000000, -0.0001447800000000 ] - [ -0.0001672800000000, -0.0002873600000000, -0.0000912200000000 ] - [ -0.0001495100000000, -0.0002845000000000, 0.0000644500000000 ] - [ -0.0001739000000000, -0.0002679000000000, 0.0000864700000000 ] - [ 0.0001829500000000, 0.0002386300000000, 0.0001205000000000 ] - [ 0.0001763800000000, 0.0002436200000000, 0.0001039200000000 ] - [ 0.0001908100000000, -0.0002155400000000, -0.0001648000000000 ] - [ 0.0001892100000000, -0.0002181000000000, -0.0001641200000000 ] - [ 0.0002402800000000, 0.0001842600000000, -0.0001452100000000 ] - [ 0.0001085500000000, 0.0003150900000000, -0.0000761800000000 ] - [ -0.0001884600000000, 0.0002177800000000, -0.0001664700000000 ] - [ -0.0001921500000000, 0.0002161400000000, -0.0001646200000000 ] - [ -0.0004773900000000, -0.0008805100000000, -0.0014433500000000 ] - [ 0.0002273800000000, -0.0000812600000000, 0.0003742900000000 ] - [ -0.0000979000000000, 0.0002590300000000, 0.0001540900000000 ] - [ -0.0004365100000000, -0.0000248200000000, 0.0004087200000000 ] - [ -0.0001385500000000, -0.0002423800000000, -0.0001011100000000 ] - [ -0.0003516100000000, -0.0000007000000000, -0.0003323200000000 ] - [ -0.0001778400000000, -0.0002422800000000, 0.0001073000000000 ] - [ -0.0001816300000000, -0.0002397700000000, 0.0001186200000000 ] - [ 0.0001728100000000, 0.0002730600000000, 0.0000785600000000 ] - [ 0.0001496300000000, 0.0002791700000000, 0.0000734500000000 ] - [ 0.0001920100000000, -0.0002100800000000, -0.0001663500000000 ] - [ 0.0001909700000000, -0.0002044700000000, -0.0001729000000000 ] - [ 0.0002942900000000, 0.0000261400000000, -0.0003151400000000 ] - [ 0.0001548600000000, 0.0002649300000000, -0.0001190800000000 ] - [ -0.0002823200000000, 0.0000944300000000, -0.0002235200000000 ] - [ -0.0002864200000000, 0.0000004400000000, -0.0001724100000000 ] - [ 0.0001709000000000, -0.0002722900000000, 0.0000967700000000 ] - [ 0.0001811700000000, -0.0002749100000000, 0.0000836300000000 ] - [ -0.0001806700000000, 0.0002281100000000, 0.0000975800000000 ] - [ -0.0001620800000000, 0.0002754500000000, 0.0001086600000000 ] - [ -0.0001455600000000, -0.0002688900000000, -0.0001302200000000 ] - [ -0.0001629300000000, -0.0002699700000000, -0.0000796600000000 ] - [ -0.0002982600000000, -0.0000983900000000, 0.0002337400000000 ] - [ -0.0003013300000000, 0.0001283100000000, 0.0002835700000000 ] - [ 0.0004152300000000, -0.0001648400000000, 0.0004434400000000 ] - [ 0.0000510300000000, 0.0003302900000000, 0.0000790600000000 ] - [ -0.0000594900000000, -0.0011065000000000, 0.0003380500000000 ] - [ -0.0001795800000000, -0.0004228900000000, -0.0000047100000000 ] - [ 0.0002871200000000, 0.0001199400000000, -0.0003013400000000 ] - [ 0.0001489500000000, 0.0001592400000000, -0.0002214900000000 ] - [ -0.0042899000000000, 0.0025350200000000, -0.0004007000000000 ] - [ -0.0007859600000000, -0.0006511100000000, -0.0002117700000000 ] - [ -0.0001557400000000, 0.0000880300000000, 0.0002551600000000 ] - [ 0.0000272400000000, -0.0000464700000000, -0.0004101300000000 ] - [ -0.0009115400000000, 0.0000527100000000, -0.0006186000000000 ] - [ 0.0005845200000000, -0.0001372400000000, 0.0002917500000000 ] - [ -0.0000024900000000, -0.0000116500000000, 0.0002966900000000 ] - [ 0.0000013500000000, 0.0000034100000000, 0.0003091400000000 ] - [ 0.0000007000000000, -0.0000003700000000, -0.0002024700000000 ] - [ -0.0000001300000000, -0.0000000100000000, -0.0002042700000000 ] - [ -0.0000391300000000, 0.0000543100000000, -0.0002223600000000 ] - [ 0.0000426400000000, 0.0001059100000000, -0.0001855700000000 ] - [ -0.0000009300000000, 0.0000009600000000, 0.0002715600000000 ] - [ 0.0000001300000000, -0.0000009300000000, 0.0002565700000000 ] - [ -0.0000366300000000, 0.0001307500000000, 0.0002961600000000 ] - [ 0.0000420500000000, 0.0000568500000000, 0.0001713400000000 ] - [ -0.0000005800000000, -0.0000005200000000, -0.0002066300000000 ] - [ -0.0000004500000000, 0.0000011700000000, -0.0001993600000000 ] - [ -0.0000293500000000, -0.0000929900000000, -0.0001697700000000 ] - [ 0.0000239100000000, -0.0000640300000000, -0.0002476900000000 ] - [ 0.0000005600000000, 0.0000004100000000, 0.0003012300000000 ] - [ -0.0000015100000000, -0.0000013100000000, 0.0003563500000000 ] - [ -0.0015476400000000, -0.0011733500000000, 0.0012463400000000 ] - [ 0.0002504500000000, -0.0001205600000000, 0.0002897700000000 ] - [ -0.0004510200000000, 0.0001480400000000, -0.0005153200000000 ] - [ 0.0004411000000000, 0.0001871100000000, -0.0003049800000000 ] - [ 0.0000011200000000, 0.0000242800000000, -0.0003502000000000 ] - [ -0.0000017300000000, 0.0000010700000000, -0.0002496600000000 ] - [ 0.0001107400000000, 0.0004652400000000, 0.0006400000000000 ] - [ -0.0002252300000000, 0.0001727600000000, 0.0001076000000000 ] - [ -0.0000046100000000, 0.0000074200000000, 0.0002870600000000 ] - [ 0.0000055700000000, 0.0000018400000000, 0.0002960500000000 ] - [ -0.0568539200000000, -0.0376221700000000, -0.0368671100000000 ] - [ 0.0006984500000000, 0.0008656400000000, 0.0014916900000000 ] - [ -0.0000329300000000, 0.0000153800000000, -0.0000022700000000 ] - [ 0.0001976300000000, -0.0001597100000000, 0.0000672200000000 ] - [ -0.0000298400000000, 0.0000298100000000, 0.0000394400000000 ] - [ -0.0000081900000000, 0.0000128200000000, 0.0000403600000000 ] - [ -0.0002392100000000, -0.0000958500000000, 0.0000410900000000 ] - [ 0.0002860400000000, 0.0002380400000000, -0.0000713800000000 ] - [ 0.0000119200000000, -0.0000145200000000, 0.0000402800000000 ] - [ 0.0000250300000000, -0.0000279800000000, 0.0000391100000000 ] - [ -0.0001660600000000, -0.0001509500000000, -0.0001321000000000 ] - [ 0.0005745500000000, 0.0004280200000000, 0.0000653800000000 ] - [ 0.0004149400000000, 0.0003447200000000, -0.0006410000000000 ] - [ 0.0004673200000000, -0.0000404600000000, -0.0000400400000000 ] - [ -0.0000705700000000, 0.0000644500000000, 0.0000459000000000 ] - [ -0.0001127100000000, 0.0000809100000000, 0.0000342300000000 ] - [ -0.0000141000000000, -0.0000283200000000, 0.0000215000000000 ] - [ -0.0000085200000000, 0.0000000800000000, 0.0000056800000000 ] - [ -0.0100959900000000, 0.0101280900000000, 0.0097472600000000 ] - [ -0.0001681400000000, -0.0003155600000000, -0.0003509900000000 ] - [ -0.0000178800000000, 0.0000194300000000, -0.0000331600000000 ] - [ 0.0000101700000000, -0.0000104700000000, 0.0000228200000000 ] - [ 0.0000051200000000, 0.0000038900000000, 0.0000118100000000 ] - [ 0.0000015200000000, 0.0000042600000000, 0.0000108300000000 ] - [ -0.0000543200000000, 0.0001013300000000, 0.0000538300000000 ] - [ -0.0000122700000000, -0.0000605000000000, 0.0000038100000000 ] - [ -0.0000055300000000, -0.0000046100000000, 0.0000111400000000 ] - [ -0.0000014000000000, -0.0000039900000000, 0.0000116500000000 ] - [ 0.0000052100000000, 0.0000167100000000, 0.0000009400000000 ] - [ 0.0000194200000000, 0.0000133900000000, 0.0000159900000000 ] - [ -0.0000132100000000, 0.0000503300000000, -0.0001498300000000 ] - [ -0.0000234400000000, 0.0000160300000000, 0.0000503700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0246437400000000, -0.0813724600000000, -0.0582506100000000 ] - [ 0.0000410300000000, 0.0002248700000000, -0.0001147700000000 ] - [ 0.0001472300000000, -0.0003159600000000, 0.0001457500000000 ] - [ 0.0002436800000000, -0.0001978800000000, 0.0002092600000000 ] - [ -0.0001825900000000, 0.0002155500000000, 0.0001732700000000 ] - [ -0.0002305700000000, 0.0001676200000000, 0.0002145600000000 ] - [ -0.0001999400000000, -0.0003390500000000, -0.0001995100000000 ] - [ 0.0000393800000000, -0.0005149600000000, 0.0002246300000000 ] - [ 0.0008815700000000, 0.0082877900000000, 0.0103114000000000 ] - [ 0.0005502400000000, -0.0009869300000000, -0.0002811500000000 ] - [ 0.0012159100000000, -0.0095240800000000, 0.0010714900000000 ] - [ 0.0007964500000000, -0.0023675300000000, 0.0005415900000000 ] - [ 0.0052421200000000, 0.0043461200000000, -0.0015873400000000 ] - [ -0.0025663100000000, 0.0010428200000000, -0.0005861800000000 ] - [ 0.0001398400000000, 0.0002078300000000, -0.0003010700000000 ] - [ 0.0002773300000000, 0.0001401000000000, -0.0002510600000000 ] - [ -0.0001568700000000, 0.0003117300000000, -0.0000337000000000 ] - [ -0.0001583500000000, 0.0003125600000000, -0.0000310400000000 ] - [ 0.0001454600000000, -0.0001924800000000, 0.0000093800000000 ] - [ 0.0003231300000000, -0.0000686400000000, 0.0002550200000000 ] - [ -0.0002139500000000, 0.0001467400000000, 0.0001588700000000 ] - [ 0.0000658300000000, 0.0005062800000000, -0.0002819200000000 ] - [ -0.0002206300000000, -0.0001857000000000, -0.0001462400000000 ] - [ -0.0002251700000000, -0.0001355500000000, -0.0001899200000000 ] - [ -0.0002313100000000, -0.0001474500000000, 0.0002558200000000 ] - [ -0.0002214900000000, -0.0001543100000000, 0.0002439700000000 ] - [ 0.0001870800000000, 0.0002267800000000, 0.0001721700000000 ] - [ 0.0001950400000000, 0.0002196300000000, 0.0001843100000000 ] - [ 0.0001645800000000, -0.0002832100000000, -0.0000515300000000 ] - [ 0.0001696900000000, -0.0002761800000000, -0.0000573100000000 ] - [ 0.0001870800000000, 0.0002105500000000, -0.0001035900000000 ] - [ 0.0002630300000000, 0.0001393800000000, -0.0002014500000000 ] - [ -0.0001660600000000, 0.0002798100000000, -0.0000529600000000 ] - [ -0.0001675400000000, 0.0002788400000000, -0.0000552600000000 ] - [ 0.0008421100000000, 0.0002506700000000, 0.0012705400000000 ] - [ 0.0000373500000000, -0.0002533500000000, 0.0002353100000000 ] - [ -0.0003269700000000, 0.0001439200000000, 0.0005026100000000 ] - [ 0.0000658500000000, 0.0005053300000000, -0.0001253600000000 ] - [ -0.0001711800000000, -0.0003402800000000, -0.0000181300000000 ] - [ -0.0000304300000000, -0.0005160400000000, 0.0001224300000000 ] - [ -0.0001897600000000, -0.0002230200000000, 0.0001793800000000 ] - [ -0.0001920600000000, -0.0002220000000000, 0.0001758400000000 ] - [ 0.0002209400000000, 0.0001526200000000, 0.0002486100000000 ] - [ 0.0002305700000000, 0.0001509600000000, 0.0002497700000000 ] - [ 0.0001582500000000, -0.0003083200000000, -0.0000360100000000 ] - [ 0.0001563700000000, -0.0003135300000000, -0.0000291400000000 ] - [ 0.0000760800000000, 0.0005052300000000, 0.0001250700000000 ] - [ 0.0001104000000000, 0.0003940300000000, 0.0000428700000000 ] - [ 0.0000499200000000, 0.0005744800000000, 0.0000984200000000 ] - [ -0.0000440000000000, 0.0005740100000000, -0.0000857800000000 ] - [ 0.0002300300000000, -0.0001095400000000, 0.0002576900000000 ] - [ 0.0002239700000000, -0.0001273600000000, 0.0002595500000000 ] - [ -0.0002033500000000, 0.0002173500000000, 0.0002218700000000 ] - [ -0.0002335000000000, 0.0001661200000000, 0.0002358800000000 ] - [ -0.0002042300000000, -0.0001884400000000, -0.0000413100000000 ] - [ -0.0002456600000000, -0.0001327700000000, -0.0002359000000000 ] - [ 0.0001796800000000, -0.0006430600000000, -0.0001422300000000 ] - [ -0.0000499100000000, -0.0006377800000000, -0.0001347600000000 ] - [ -0.0002165700000000, 0.0010780100000000, -0.0005017400000000 ] - [ 0.0002814100000000, 0.0004399200000000, -0.0000416400000000 ] - [ 0.0010575800000000, 0.0028077700000000, -0.0013059700000000 ] - [ 0.0003747700000000, 0.0003517600000000, -0.0006142300000000 ] - [ -0.0000135000000000, 0.0005047600000000, 0.0001785100000000 ] - [ 0.0002207900000000, 0.0003930900000000, 0.0000835600000000 ] - [ -0.0014944900000000, 0.0015959700000000, 0.0005730700000000 ] - [ 0.0000255400000000, 0.0004045300000000, -0.0001762000000000 ] - [ 0.0000451100000000, 0.0002437300000000, -0.0010703800000000 ] - [ -0.0000039300000000, 0.0000670400000000, -0.0002826500000000 ] - [ 0.0005093000000000, 0.0006369000000000, 0.0008707500000000 ] - [ -0.0005168400000000, 0.0003730900000000, 0.0002977400000000 ] - [ -0.0000021900000000, 0.0000486100000000, 0.0001334300000000 ] - [ 0.0000007500000000, 0.0000263900000000, 0.0001198100000000 ] - [ -0.0000003600000000, 0.0000006500000000, -0.0003726000000000 ] - [ -0.0000014800000000, 0.0000014100000000, -0.0003725300000000 ] - [ 0.0000185600000000, -0.0001500100000000, -0.0003550700000000 ] - [ -0.0000281200000000, -0.0001725900000000, -0.0003605300000000 ] - [ -0.0000008300000000, -0.0000000900000000, 0.0001957900000000 ] - [ 0.0000012100000000, 0.0000007800000000, 0.0002127300000000 ] - [ -0.0000011100000000, -0.0002217100000000, 0.0001810800000000 ] - [ 0.0000125000000000, -0.0002086100000000, 0.0003358400000000 ] - [ 0.0000006500000000, -0.0000002400000000, -0.0003429400000000 ] - [ 0.0000013300000000, -0.0000007600000000, -0.0003532700000000 ] - [ 0.0000113000000000, 0.0001640300000000, -0.0003773000000000 ] - [ -0.0000030200000000, 0.0001548900000000, -0.0003225200000000 ] - [ -0.0000005900000000, 0.0000004000000000, 0.0000901800000000 ] - [ 0.0000009000000000, 0.0000031300000000, 0.0000622500000000 ] - [ 0.0014826800000000, 0.0019795100000000, -0.0011196300000000 ] - [ -0.0001861300000000, 0.0002446400000000, 0.0004018900000000 ] - [ 0.0004940400000000, -0.0009129100000000, 0.0001664200000000 ] - [ -0.0004648100000000, -0.0003959100000000, -0.0000302600000000 ] - [ -0.0000022600000000, -0.0000922900000000, -0.0000521400000000 ] - [ 0.0000003600000000, -0.0000423600000000, -0.0001808700000000 ] - [ -0.0004808600000000, -0.0009317900000000, -0.0000912900000000 ] - [ 0.0003525100000000, -0.0005374700000000, 0.0002827900000000 ] - [ 0.0000077200000000, -0.0000448900000000, 0.0001579500000000 ] - [ -0.0000057300000000, -0.0000336500000000, 0.0001484400000000 ] - [ 0.0312804400000000, 0.0561399800000000, 0.0364379500000000 ] - [ -0.0009100500000000, 0.0014325400000000, -0.0004534200000000 ] - [ -0.0000296200000000, 0.0000535000000000, 0.0000258900000000 ] - [ -0.0002626300000000, 0.0002619300000000, -0.0001260800000000 ] - [ 0.0000381100000000, -0.0000540600000000, -0.0000941800000000 ] - [ 0.0000215300000000, -0.0000454600000000, -0.0000941600000000 ] - [ 0.0001057900000000, 0.0000144400000000, 0.0000322000000000 ] - [ -0.0003224700000000, -0.0003009800000000, 0.0000886600000000 ] - [ -0.0000311700000000, 0.0000449300000000, -0.0000933400000000 ] - [ -0.0000279100000000, 0.0000523500000000, -0.0000932500000000 ] - [ 0.0002372900000000, 0.0001558900000000, -0.0002286600000000 ] - [ -0.0006464100000000, -0.0005615200000000, -0.0002537200000000 ] - [ -0.0011379800000000, -0.0008417700000000, 0.0015455900000000 ] - [ -0.0006250300000000, -0.0003113600000000, 0.0002784000000000 ] - [ 0.0000642800000000, -0.0000806600000000, -0.0001595500000000 ] - [ 0.0002562000000000, -0.0002613400000000, -0.0001388600000000 ] - [ 0.0000371200000000, 0.0000605500000000, -0.0000264600000000 ] - [ 0.0000173900000000, -0.0000014300000000, -0.0000117200000000 ] - [ -0.0126011600000000, 0.0167291700000000, 0.0127365700000000 ] - [ 0.0004387500000000, 0.0003078500000000, -0.0003124300000000 ] - [ 0.0000237000000000, -0.0000337200000000, 0.0000458400000000 ] - [ 0.0000122800000000, -0.0000061200000000, -0.0000020800000000 ] - [ -0.0000051300000000, -0.0000101300000000, -0.0000267900000000 ] - [ -0.0000059600000000, -0.0000100600000000, -0.0000265200000000 ] - [ 0.0000432700000000, -0.0000710200000000, -0.0001505600000000 ] - [ 0.0000378800000000, -0.0000179100000000, -0.0000341100000000 ] - [ 0.0000056400000000, 0.0000094600000000, -0.0000264200000000 ] - [ 0.0000045300000000, 0.0000091200000000, -0.0000268200000000 ] - [ -0.0000231400000000, -0.0000284400000000, -0.0000376500000000 ] - [ -0.0000382400000000, -0.0000400900000000, -0.0000315800000000 ] - [ 0.0001030900000000, -0.0001122700000000, 0.0003135600000000 ] - [ 0.0000817800000000, -0.0000809800000000, 0.0000031100000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0249918300000000, 0.0826867200000000, 0.0596713200000000 ] - [ -0.0004159000000000, 0.0002555500000000, -0.0001425200000000 ] - [ 0.0002264100000000, -0.0001671300000000, 0.0001116000000000 ] - [ 0.0001282800000000, -0.0002862200000000, 0.0000471900000000 ] - [ -0.0001907400000000, 0.0002654900000000, 0.0000850400000000 ] - [ -0.0001427700000000, 0.0003160600000000, 0.0000425500000000 ] - [ -0.0001722000000000, -0.0001441000000000, -0.0000588300000000 ] - [ -0.0004112800000000, 0.0000284400000000, -0.0004785900000000 ] - [ -0.0013219500000000, -0.0088033300000000, -0.0101431400000000 ] - [ -0.0009248000000000, 0.0005044100000000, 0.0005374400000000 ] - [ -0.0008136400000000, 0.0100651100000000, -0.0007655200000000 ] - [ -0.0004316100000000, 0.0028583600000000, -0.0002841700000000 ] - [ -0.0048854400000000, -0.0048174600000000, 0.0012881700000000 ] - [ 0.0029101700000000, -0.0015407400000000, 0.0003418200000000 ] - [ 0.0002355300000000, 0.0002723700000000, 0.0000392900000000 ] - [ 0.0000954900000000, 0.0003419500000000, -0.0000069000000000 ] - [ -0.0001939600000000, 0.0001917500000000, -0.0002029500000000 ] - [ -0.0002149100000000, 0.0001676400000000, -0.0002267400000000 ] - [ 0.0002553000000000, -0.0002493700000000, 0.0002854800000000 ] - [ 0.0000762000000000, -0.0003763100000000, 0.0000361200000000 ] - [ -0.0001839100000000, 0.0003054000000000, 0.0001247600000000 ] - [ -0.0004637500000000, -0.0000589900000000, 0.0005707100000000 ] - [ -0.0001781400000000, -0.0002582100000000, -0.0001455700000000 ] - [ -0.0001753100000000, -0.0003075400000000, -0.0001042300000000 ] - [ -0.0001194700000000, -0.0003556300000000, -0.0000187100000000 ] - [ -0.0001515100000000, -0.0003254000000000, 0.0000140800000000 ] - [ 0.0001641400000000, 0.0002774200000000, 0.0000640100000000 ] - [ 0.0001766100000000, 0.0002602300000000, 0.0000739200000000 ] - [ 0.0001874700000000, -0.0002200800000000, -0.0001859600000000 ] - [ 0.0002026800000000, -0.0002026700000000, -0.0002018600000000 ] - [ 0.0002120700000000, 0.0002337600000000, -0.0001899400000000 ] - [ 0.0001352300000000, 0.0003071900000000, -0.0000886100000000 ] - [ -0.0002121300000000, 0.0001955000000000, -0.0002105100000000 ] - [ -0.0002122100000000, 0.0001920900000000, -0.0002115800000000 ] - [ -0.0004448900000000, -0.0006981600000000, -0.0009818700000000 ] - [ 0.0003711700000000, -0.0001834100000000, 0.0000658400000000 ] - [ -0.0000836500000000, 0.0002864900000000, -0.0001950900000000 ] - [ -0.0004589300000000, -0.0000526000000000, 0.0004100600000000 ] - [ -0.0002372100000000, -0.0000946600000000, -0.0002843500000000 ] - [ -0.0003632600000000, 0.0000622300000000, -0.0004068000000000 ] - [ -0.0001877400000000, -0.0002529600000000, 0.0000832100000000 ] - [ -0.0001865800000000, -0.0002499400000000, 0.0000894900000000 ] - [ 0.0001559000000000, 0.0003207100000000, 0.0000155600000000 ] - [ 0.0001494700000000, 0.0003221300000000, 0.0000157900000000 ] - [ 0.0002187100000000, -0.0001652300000000, -0.0002279600000000 ] - [ 0.0002236800000000, -0.0001599900000000, -0.0002352100000000 ] - [ 0.0003179400000000, -0.0000534000000000, -0.0004113100000000 ] - [ 0.0002988200000000, 0.0000399900000000, -0.0003439300000000 ] - [ -0.0004083900000000, -0.0000651000000000, -0.0003308000000000 ] - [ -0.0003135100000000, -0.0000710800000000, -0.0001535500000000 ] - [ 0.0001597700000000, -0.0003551000000000, 0.0000157600000000 ] - [ 0.0001640800000000, -0.0003295500000000, 0.0000199200000000 ] - [ -0.0001875200000000, 0.0002454000000000, 0.0000527700000000 ] - [ -0.0001520700000000, 0.0002939200000000, 0.0000410700000000 ] - [ -0.0001875700000000, -0.0002730400000000, -0.0002343900000000 ] - [ -0.0001409300000000, -0.0003260600000000, -0.0000421200000000 ] - [ -0.0005388000000000, 0.0001332100000000, 0.0003786800000000 ] - [ -0.0003124500000000, 0.0001436400000000, 0.0003793100000000 ] - [ 0.0005749300000000, -0.0005769000000000, 0.0007427500000000 ] - [ 0.0000788100000000, 0.0000696500000000, 0.0002742300000000 ] - [ -0.0006889300000000, -0.0032654400000000, 0.0010552500000000 ] - [ -0.0000135000000000, -0.0008555400000000, 0.0003767900000000 ] - [ 0.0004023600000000, -0.0000385800000000, -0.0004486300000000 ] - [ 0.0001657700000000, 0.0000657600000000, -0.0003609800000000 ] - [ 0.0014185600000000, -0.0015556500000000, -0.0010634100000000 ] - [ 0.0000150600000000, -0.0003821400000000, -0.0003178000000000 ] - [ -0.0000461600000000, -0.0002440300000000, 0.0005709400000000 ] - [ 0.0000024800000000, -0.0000668000000000, -0.0002224700000000 ] - [ -0.0005107200000000, -0.0006119200000000, -0.0004057100000000 ] - [ 0.0005173400000000, -0.0003656100000000, 0.0002031700000000 ] - [ 0.0000035800000000, -0.0000483400000000, 0.0003670700000000 ] - [ 0.0000005500000000, -0.0000258400000000, 0.0003803600000000 ] - [ 0.0000005300000000, 0.0000010600000000, -0.0001285800000000 ] - [ -0.0000011900000000, -0.0000033300000000, -0.0001290300000000 ] - [ -0.0000179100000000, 0.0001471200000000, -0.0001446300000000 ] - [ 0.0000268200000000, 0.0001718800000000, -0.0001403600000000 ] - [ 0.0000011400000000, 0.0000010800000000, 0.0003064900000000 ] - [ 0.0000009700000000, -0.0000020800000000, 0.0002894800000000 ] - [ 0.0000027200000000, 0.0002204800000000, 0.0003179500000000 ] - [ -0.0000132500000000, 0.0002053200000000, 0.0001633900000000 ] - [ -0.0000004100000000, -0.0000008200000000, -0.0001578900000000 ] - [ 0.0000010400000000, 0.0000020300000000, -0.0001478300000000 ] - [ -0.0000097000000000, -0.0001631600000000, -0.0001226300000000 ] - [ 0.0000021400000000, -0.0001523500000000, -0.0001771100000000 ] - [ 0.0000006700000000, -0.0000021900000000, 0.0004108000000000 ] - [ -0.0000036000000000, -0.0000011800000000, 0.0004386300000000 ] - [ -0.0014922300000000, -0.0019665500000000, 0.0016441100000000 ] - [ 0.0001854600000000, -0.0002423000000000, 0.0001045400000000 ] - [ -0.0004957000000000, 0.0009081900000000, -0.0006687700000000 ] - [ 0.0004640200000000, 0.0003867900000000, -0.0004706500000000 ] - [ 0.0000037900000000, 0.0000914900000000, -0.0004469700000000 ] - [ 0.0000009400000000, 0.0000417100000000, -0.0003185400000000 ] - [ 0.0004821100000000, 0.0009316500000000, 0.0005904600000000 ] - [ -0.0003500500000000, 0.0005286000000000, 0.0002156400000000 ] - [ -0.0000090200000000, 0.0000447900000000, 0.0003424400000000 ] - [ 0.0000041600000000, 0.0000329100000000, 0.0003519300000000 ] - [ -0.0323757200000000, -0.0569183000000000, -0.0376057700000000 ] - [ 0.0009467700000000, -0.0014058000000000, 0.0004411800000000 ] - [ 0.0000247600000000, -0.0000512700000000, -0.0000251900000000 ] - [ 0.0002638200000000, -0.0002605500000000, 0.0001261900000000 ] - [ -0.0000393700000000, 0.0000535200000000, 0.0000940900000000 ] - [ -0.0000196500000000, 0.0000447600000000, 0.0000941700000000 ] - [ -0.0001134800000000, -0.0000194900000000, -0.0000299700000000 ] - [ 0.0003230700000000, 0.0002981400000000, -0.0000878000000000 ] - [ 0.0000291700000000, -0.0000443400000000, 0.0000932000000000 ] - [ 0.0000297700000000, -0.0000516900000000, 0.0000931800000000 ] - [ -0.0002335100000000, -0.0001518700000000, 0.0002277400000000 ] - [ 0.0006408200000000, 0.0005569100000000, 0.0002536600000000 ] - [ 0.0011236300000000, 0.0008385500000000, -0.0015345100000000 ] - [ 0.0006269500000000, 0.0003068500000000, -0.0002800400000000 ] - [ -0.0000649600000000, 0.0000786000000000, 0.0001586800000000 ] - [ -0.0002521100000000, 0.0002600700000000, 0.0001387600000000 ] - [ -0.0000344200000000, -0.0000594400000000, 0.0000266200000000 ] - [ -0.0000175800000000, 0.0000018900000000, 0.0000118400000000 ] - [ 0.0130655500000000, -0.0169648400000000, -0.0131703500000000 ] - [ -0.0004274200000000, -0.0003094200000000, 0.0003118700000000 ] - [ -0.0000219700000000, 0.0000336200000000, -0.0000457100000000 ] - [ -0.0000114400000000, 0.0000056200000000, 0.0000028600000000 ] - [ 0.0000231100000000, 0.0000095400000000, 0.0000268500000000 ] - [ -0.0000139700000000, 0.0000096100000000, 0.0000266200000000 ] - [ -0.0000551100000000, 0.0000717000000000, 0.0001500000000000 ] - [ -0.0000257600000000, 0.0000188600000000, 0.0000337100000000 ] - [ -0.0000077900000000, -0.0000100300000000, 0.0000268700000000 ] - [ -0.0000027800000000, -0.0000094900000000, 0.0000269500000000 ] - [ 0.0000209000000000, 0.0000287600000000, 0.0000376100000000 ] - [ 0.0000407000000000, 0.0000404100000000, 0.0000314800000000 ] - [ -0.0001025900000000, 0.0001099800000000, -0.0003125100000000 ] - [ -0.0000808100000000, 0.0000796700000000, -0.0000039100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0246346100000000, -0.0578871700000000, -0.0835649100000000 ] - [ -0.0000117900000000, 0.0002530000000000, -0.0002512600000000 ] - [ 0.0001965300000000, -0.0002229200000000, 0.0002380100000000 ] - [ 0.0002412700000000, -0.0001605700000000, 0.0002582900000000 ] - [ -0.0002251300000000, 0.0001447100000000, 0.0002586900000000 ] - [ -0.0002139000000000, 0.0001349000000000, 0.0002665600000000 ] - [ -0.0002241600000000, -0.0003508600000000, 0.0000053200000000 ] - [ 0.0000056400000000, -0.0004917700000000, 0.0001494000000000 ] - [ 0.0012960800000000, 0.0099420100000000, 0.0078506900000000 ] - [ 0.0005100400000000, -0.0006489500000000, -0.0005510200000000 ] - [ 0.0054182700000000, -0.0006979900000000, 0.0045534900000000 ] - [ -0.0026958100000000, -0.0001654500000000, 0.0014745600000000 ] - [ 0.0010412900000000, 0.0012252100000000, -0.0095472300000000 ] - [ 0.0005886800000000, 0.0002237400000000, -0.0024470400000000 ] - [ 0.0001783600000000, 0.0002638900000000, -0.0000301000000000 ] - [ 0.0002520900000000, 0.0001693000000000, -0.0002087300000000 ] - [ -0.0001494300000000, 0.0003344800000000, 0.0000088100000000 ] - [ -0.0001495300000000, 0.0003373500000000, 0.0000097500000000 ] - [ 0.0000764700000000, -0.0003606900000000, -0.0000979700000000 ] - [ 0.0003067700000000, -0.0001158400000000, 0.0001923500000000 ] - [ -0.0001674800000000, -0.0001336100000000, 0.0003563500000000 ] - [ 0.0000813600000000, 0.0004930100000000, -0.0004058600000000 ] - [ -0.0001896600000000, -0.0003276400000000, -0.0000127400000000 ] - [ -0.0002422100000000, -0.0001365200000000, -0.0001860900000000 ] - [ -0.0002507000000000, -0.0001115500000000, 0.0003127500000000 ] - [ -0.0002353100000000, -0.0001237000000000, 0.0002891400000000 ] - [ 0.0001970000000000, 0.0001952900000000, 0.0002175500000000 ] - [ 0.0002158900000000, 0.0001831300000000, 0.0002370600000000 ] - [ 0.0001525800000000, -0.0003168100000000, 0.0000009200000000 ] - [ 0.0001552200000000, -0.0003108100000000, -0.0000050800000000 ] - [ 0.0002128300000000, 0.0000700400000000, -0.0000285800000000 ] - [ 0.0002888500000000, 0.0001188800000000, -0.0002094500000000 ] - [ -0.0001527300000000, 0.0003148000000000, -0.0000000700000000 ] - [ -0.0001507700000000, 0.0003152200000000, -0.0000010100000000 ] - [ 0.0017826300000000, 0.0009052800000000, 0.0027870600000000 ] - [ -0.0000523200000000, -0.0001316300000000, 0.0003235900000000 ] - [ -0.0002641000000000, 0.0002068000000000, 0.0003561400000000 ] - [ 0.0001453500000000, 0.0006492000000000, -0.0004079300000000 ] - [ -0.0002316900000000, -0.0001686900000000, 0.0000041500000000 ] - [ -0.0000073800000000, -0.0005949800000000, 0.0001482200000000 ] - [ -0.0001987200000000, -0.0001932800000000, 0.0002265500000000 ] - [ -0.0002104200000000, -0.0001875400000000, 0.0002277400000000 ] - [ 0.0002368100000000, 0.0001198000000000, 0.0003025500000000 ] - [ 0.0002461900000000, 0.0001187000000000, 0.0003007900000000 ] - [ 0.0001489700000000, -0.0003329000000000, 0.0000079300000000 ] - [ 0.0001466400000000, -0.0003395700000000, 0.0000121400000000 ] - [ 0.0000221400000000, 0.0005463400000000, 0.0001638100000000 ] - [ 0.0000969600000000, 0.0004535400000000, 0.0000926100000000 ] - [ -0.0001459000000000, 0.0002816700000000, -0.0001973500000000 ] - [ -0.0000951000000000, 0.0004641600000000, -0.0001979700000000 ] - [ 0.0002280500000000, -0.0001118300000000, 0.0002805200000000 ] - [ 0.0002346600000000, -0.0001090300000000, 0.0002951500000000 ] - [ -0.0002140700000000, 0.0001963500000000, 0.0002576700000000 ] - [ -0.0002348600000000, 0.0001548200000000, 0.0002667600000000 ] - [ -0.0001801600000000, -0.0002245100000000, -0.0000133100000000 ] - [ -0.0002341400000000, -0.0001783400000000, -0.0001873800000000 ] - [ -0.0000335300000000, -0.0005065300000000, -0.0001728800000000 ] - [ -0.0000844400000000, -0.0005110100000000, -0.0001715400000000 ] - [ -0.0001267900000000, 0.0008691100000000, -0.0003536500000000 ] - [ 0.0002408000000000, 0.0004094100000000, -0.0000278900000000 ] - [ 0.0006566400000000, 0.0009351700000000, -0.0009080000000000 ] - [ 0.0003161200000000, 0.0002456700000000, -0.0005957500000000 ] - [ 0.0000115000000000, 0.0004946900000000, 0.0001653800000000 ] - [ 0.0002052100000000, 0.0004108900000000, 0.0000920000000000 ] - [ 0.0006479100000000, 0.0000386600000000, 0.0005264500000000 ] - [ -0.0007336600000000, -0.0002611600000000, 0.0000445200000000 ] - [ 0.0000842200000000, 0.0001465500000000, -0.0010513500000000 ] - [ -0.0000178600000000, 0.0000419800000000, -0.0003313200000000 ] - [ 0.0007179100000000, -0.0005302000000000, 0.0025819000000000 ] - [ -0.0003872200000000, 0.0003343900000000, 0.0003038000000000 ] - [ 0.0000035800000000, 0.0000171300000000, 0.0000661900000000 ] - [ -0.0000035800000000, 0.0000071100000000, 0.0000617400000000 ] - [ 0.0000000000000000, 0.0000016100000000, -0.0004263000000000 ] - [ -0.0000014100000000, 0.0000012900000000, -0.0004248200000000 ] - [ 0.0000378300000000, -0.0001396900000000, -0.0003986900000000 ] - [ -0.0000459900000000, -0.0001863000000000, -0.0004020200000000 ] - [ -0.0000035900000000, -0.0000009900000000, 0.0001158600000000 ] - [ 0.0000008700000000, 0.0000018300000000, 0.0001656000000000 ] - [ -0.0000087800000000, -0.0002068100000000, 0.0004055800000000 ] - [ 0.0000142100000000, -0.0002070100000000, 0.0004624000000000 ] - [ 0.0000004800000000, -0.0000001900000000, -0.0004203100000000 ] - [ 0.0000013600000000, -0.0000017600000000, -0.0004230700000000 ] - [ -0.0000331300000000, 0.0001583600000000, -0.0004919800000000 ] - [ 0.0000508900000000, 0.0001615400000000, -0.0004185000000000 ] - [ 0.0000030100000000, -0.0000007300000000, 0.0000236300000000 ] - [ 0.0000011600000000, 0.0000025900000000, -0.0000040200000000 ] - [ -0.0008155900000000, -0.0007106800000000, 0.0027270000000000 ] - [ -0.0002604700000000, 0.0002575100000000, 0.0004907100000000 ] - [ 0.0003864300000000, 0.0000598300000000, 0.0004296900000000 ] - [ -0.0003496700000000, -0.0003124200000000, -0.0000235800000000 ] - [ 0.0000189700000000, -0.0000125800000000, -0.0001695200000000 ] - [ -0.0000082500000000, -0.0000151700000000, -0.0002058800000000 ] - [ -0.0005005700000000, -0.0008341200000000, -0.0000123500000000 ] - [ 0.0003569900000000, -0.0003924200000000, 0.0003042100000000 ] - [ 0.0000036400000000, -0.0000136700000000, 0.0000854500000000 ] - [ -0.0000026200000000, -0.0000112400000000, 0.0000882100000000 ] - [ 0.0306238900000000, 0.0361907300000000, 0.0562160400000000 ] - [ -0.0006331000000000, -0.0003402100000000, 0.0013533400000000 ] - [ -0.0000033000000000, 0.0000289800000000, -0.0001382200000000 ] - [ -0.0002454400000000, 0.0002047400000000, -0.0001367400000000 ] - [ 0.0000489600000000, -0.0000542400000000, -0.0001488100000000 ] - [ 0.0000252300000000, -0.0000349600000000, -0.0001470700000000 ] - [ 0.0003463600000000, 0.0003475100000000, -0.0000621100000000 ] - [ -0.0002829900000000, -0.0002622200000000, 0.0000545500000000 ] - [ -0.0000405100000000, 0.0000441700000000, -0.0001478300000000 ] - [ -0.0000340700000000, 0.0000444400000000, -0.0001475000000000 ] - [ 0.0001734500000000, -0.0000328700000000, -0.0002375000000000 ] - [ -0.0007496100000000, -0.0005696000000000, -0.0000849600000000 ] - [ -0.0004502400000000, -0.0004118500000000, 0.0009947800000000 ] - [ -0.0004611700000000, -0.0002129900000000, 0.0002745400000000 ] - [ 0.0000606000000000, -0.0000727900000000, -0.0001916000000000 ] - [ 0.0002259200000000, -0.0002200300000000, -0.0001618800000000 ] - [ 0.0000139500000000, 0.0000258400000000, -0.0000459300000000 ] - [ 0.0000251200000000, 0.0000243500000000, -0.0000320500000000 ] - [ -0.0124593500000000, 0.0125625100000000, 0.0167331400000000 ] - [ 0.0003271900000000, -0.0003293100000000, 0.0004120100000000 ] - [ 0.0000129900000000, -0.0000108400000000, 0.0000687400000000 ] - [ -0.0000408300000000, 0.0000516100000000, -0.0000533400000000 ] - [ -0.0000061700000000, -0.0000093400000000, -0.0000426000000000 ] - [ -0.0000072500000000, -0.0000085300000000, -0.0000415700000000 ] - [ 0.0000688300000000, -0.0001222000000000, -0.0001731500000000 ] - [ 0.0000966800000000, -0.0000588800000000, -0.0000685000000000 ] - [ 0.0000073400000000, 0.0000085700000000, -0.0000423700000000 ] - [ 0.0000055500000000, 0.0000082200000000, -0.0000422900000000 ] - [ -0.0000184900000000, -0.0000237000000000, -0.0000443800000000 ] - [ -0.0000334200000000, -0.0000357300000000, -0.0000421400000000 ] - [ 0.0000587700000000, -0.0001087400000000, 0.0001616100000000 ] - [ 0.0000610000000000, -0.0000438400000000, 0.0000748900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0250147700000000, 0.0600709100000000, 0.0841430800000000 ] - [ -0.0003734100000000, 0.0002253600000000, -0.0000126800000000 ] - [ 0.0001789100000000, -0.0002627900000000, 0.0000187200000000 ] - [ 0.0001313100000000, -0.0003253900000000, -0.0000010700000000 ] - [ -0.0001488500000000, 0.0003393100000000, -0.0000002600000000 ] - [ -0.0001605000000000, 0.0003514700000000, -0.0000104900000000 ] - [ -0.0001482200000000, -0.0001369400000000, -0.0002586500000000 ] - [ -0.0003794200000000, 0.0000024900000000, -0.0004020500000000 ] - [ -0.0017032600000000, -0.0105475400000000, -0.0076565800000000 ] - [ -0.0008942200000000, 0.0001690300000000, 0.0008109200000000 ] - [ -0.0050765000000000, 0.0011798800000000, -0.0043223300000000 ] - [ 0.0030518600000000, 0.0006567400000000, -0.0012251700000000 ] - [ -0.0006520200000000, -0.0016912000000000, 0.0093775800000000 ] - [ -0.0002141700000000, -0.0007000300000000, 0.0021944400000000 ] - [ 0.0001966900000000, 0.0002225400000000, -0.0002244300000000 ] - [ 0.0001200200000000, 0.0003171300000000, -0.0000462800000000 ] - [ -0.0002252200000000, 0.0001549700000000, -0.0002614200000000 ] - [ -0.0002246400000000, 0.0001486600000000, -0.0002654300000000 ] - [ 0.0002980600000000, -0.0001274200000000, 0.0003510200000000 ] - [ 0.0000657200000000, -0.0003711500000000, 0.0000608000000000 ] - [ -0.0002040900000000, 0.0006168800000000, -0.0000992100000000 ] - [ -0.0004597000000000, -0.0000083100000000, 0.0006618900000000 ] - [ -0.0001833100000000, -0.0001599400000000, -0.0002418400000000 ] - [ -0.0001329300000000, -0.0003505000000000, -0.0000683800000000 ] - [ -0.0001248200000000, -0.0003756800000000, -0.0000580000000000 ] - [ -0.0001396600000000, -0.0003602400000000, -0.0000310500000000 ] - [ 0.0001776700000000, 0.0002902900000000, 0.0000390600000000 ] - [ 0.0001597000000000, 0.0003035500000000, 0.0000185100000000 ] - [ 0.0002211800000000, -0.0001700500000000, -0.0002552600000000 ] - [ 0.0002195800000000, -0.0001768500000000, -0.0002487600000000 ] - [ 0.0001634800000000, 0.0004138000000000, -0.0002256500000000 ] - [ 0.0000844100000000, 0.0003671300000000, -0.0000466700000000 ] - [ -0.0002216400000000, 0.0001733700000000, -0.0002532400000000 ] - [ -0.0002212400000000, 0.0001709800000000, -0.0002541000000000 ] - [ -0.0013892000000000, -0.0013828100000000, -0.0024981500000000 ] - [ 0.0004256300000000, -0.0003515900000000, -0.0000667500000000 ] - [ -0.0001108400000000, 0.0002773300000000, -0.0000991800000000 ] - [ -0.0005197600000000, -0.0001614500000000, 0.0006581000000000 ] - [ -0.0001436400000000, -0.0003138800000000, -0.0002599700000000 ] - [ -0.0003689500000000, 0.0001067800000000, -0.0004036400000000 ] - [ -0.0001763100000000, -0.0002930200000000, 0.0000288000000000 ] - [ -0.0001626600000000, -0.0002966400000000, 0.0000301300000000 ] - [ 0.0001361500000000, 0.0003647900000000, -0.0000448700000000 ] - [ 0.0001283900000000, 0.0003679700000000, -0.0000453000000000 ] - [ 0.0002232900000000, -0.0001529000000000, -0.0002634100000000 ] - [ 0.0002277600000000, -0.0001483300000000, -0.0002654400000000 ] - [ 0.0003521000000000, -0.0000606800000000, -0.0004192800000000 ] - [ 0.0002781400000000, 0.0000333900000000, -0.0003471300000000 ] - [ -0.0002294200000000, 0.0002046800000000, -0.0000606600000000 ] - [ -0.0002794600000000, 0.0000212000000000, -0.0000603500000000 ] - [ 0.0001442300000000, -0.0003764300000000, -0.0000263400000000 ] - [ 0.0001365400000000, -0.0003760100000000, -0.0000376700000000 ] - [ -0.0001588000000000, 0.0002909900000000, -0.0000024400000000 ] - [ -0.0001354000000000, 0.0003316100000000, -0.0000103600000000 ] - [ -0.0001927800000000, -0.0002633500000000, -0.0002413800000000 ] - [ -0.0001356500000000, -0.0003088600000000, -0.0000673100000000 ] - [ -0.0003399300000000, 0.0000155900000000, 0.0004253200000000 ] - [ -0.0002884600000000, 0.0000228700000000, 0.0004259400000000 ] - [ 0.0005020300000000, -0.0003835900000000, 0.0006098600000000 ] - [ 0.0001332100000000, 0.0000790000000000, 0.0002823900000000 ] - [ -0.0002797200000000, -0.0014174200000000, 0.0006446000000000 ] - [ 0.0000587800000000, -0.0007315400000000, 0.0003383000000000 ] - [ 0.0003604200000000, -0.0000044300000000, -0.0004174000000000 ] - [ 0.0001647500000000, 0.0000767900000000, -0.0003461300000000 ] - [ -0.0006375000000000, -0.0000426400000000, -0.0010121300000000 ] - [ 0.0007212800000000, 0.0002601000000000, -0.0005360500000000 ] - [ -0.0000839600000000, -0.0001478200000000, 0.0005501300000000 ] - [ 0.0000181800000000, -0.0000432500000000, -0.0001737900000000 ] - [ -0.0007219400000000, 0.0005944800000000, -0.0021644500000000 ] - [ 0.0003902100000000, -0.0003292400000000, 0.0001940100000000 ] - [ -0.0000037600000000, -0.0000174700000000, 0.0004309800000000 ] - [ 0.0000033800000000, -0.0000072100000000, 0.0004354400000000 ] - [ 0.0000001400000000, -0.0000014300000000, -0.0000743500000000 ] - [ 0.0000013500000000, -0.0000010500000000, -0.0000758600000000 ] - [ -0.0000376800000000, 0.0001395700000000, -0.0001017600000000 ] - [ 0.0000457900000000, 0.0001859400000000, -0.0000986700000000 ] - [ 0.0000035200000000, 0.0000010900000000, 0.0003814200000000 ] - [ -0.0000009500000000, -0.0000016300000000, 0.0003319700000000 ] - [ 0.0000086100000000, 0.0002062700000000, 0.0000958500000000 ] - [ -0.0000140800000000, 0.0002066200000000, 0.0000390500000000 ] - [ -0.0000004900000000, 0.0000001500000000, -0.0000805500000000 ] - [ -0.0000013600000000, 0.0000016700000000, -0.0000776900000000 ] - [ 0.0000323400000000, -0.0001582600000000, -0.0000090900000000 ] - [ -0.0000499100000000, -0.0001612300000000, -0.0000828700000000 ] - [ -0.0000028700000000, 0.0000005800000000, 0.0004737700000000 ] - [ -0.0000012600000000, -0.0000026900000000, 0.0005012700000000 ] - [ 0.0007429500000000, 0.0006399100000000, -0.0020922000000000 ] - [ 0.0002597200000000, -0.0002566800000000, 0.0000140600000000 ] - [ -0.0003899700000000, -0.0000592200000000, -0.0009235500000000 ] - [ 0.0003524900000000, 0.0003094300000000, -0.0004700400000000 ] - [ -0.0000190500000000, 0.0000131500000000, -0.0003295100000000 ] - [ 0.0000081400000000, 0.0000155600000000, -0.0002934100000000 ] - [ 0.0005041700000000, 0.0008342500000000, 0.0005116700000000 ] - [ -0.0003593200000000, 0.0003882800000000, 0.0001922800000000 ] - [ -0.0000034600000000, 0.0000141300000000, 0.0004119700000000 ] - [ 0.0000027400000000, 0.0000114500000000, 0.0004092700000000 ] - [ -0.0317292600000000, -0.0373606600000000, -0.0569415200000000 ] - [ 0.0006660200000000, 0.0003284100000000, -0.0013264900000000 ] - [ 0.0000021200000000, -0.0000275100000000, 0.0001365100000000 ] - [ 0.0002442200000000, -0.0002038800000000, 0.0001347300000000 ] - [ -0.0000513700000000, 0.0000542700000000, 0.0001473200000000 ] - [ -0.0000225200000000, 0.0000349900000000, 0.0001456200000000 ] - [ -0.0003450800000000, -0.0003442200000000, 0.0000619900000000 ] - [ 0.0002851600000000, 0.0002639800000000, -0.0000546800000000 ] - [ 0.0000387800000000, -0.0000440900000000, 0.0001463400000000 ] - [ 0.0000357300000000, -0.0000445900000000, 0.0001459700000000 ] - [ -0.0001729100000000, 0.0000315300000000, 0.0002356800000000 ] - [ 0.0007504800000000, 0.0005753300000000, 0.0000904200000000 ] - [ 0.0004433800000000, 0.0004133400000000, -0.0009906200000000 ] - [ 0.0004613300000000, 0.0002146500000000, -0.0002723600000000 ] - [ -0.0000603500000000, 0.0000716500000000, 0.0001903900000000 ] - [ -0.0002243000000000, 0.0002198400000000, 0.0001604100000000 ] - [ -0.0000137700000000, -0.0000250500000000, 0.0000453800000000 ] - [ -0.0000244000000000, -0.0000234100000000, 0.0000314200000000 ] - [ 0.0129307400000000, -0.0129916700000000, -0.0169602200000000 ] - [ -0.0003319100000000, 0.0003300800000000, -0.0004131600000000 ] - [ -0.0000129900000000, 0.0000119400000000, -0.0000687200000000 ] - [ 0.0000405400000000, -0.0000503900000000, 0.0000526400000000 ] - [ 0.0000070400000000, 0.0000089100000000, 0.0000420500000000 ] - [ 0.0000056000000000, 0.0000080900000000, 0.0000410700000000 ] - [ -0.0000684600000000, 0.0001226700000000, 0.0001740100000000 ] - [ -0.0000956400000000, 0.0000587000000000, 0.0000674000000000 ] - [ -0.0000075200000000, -0.0000090600000000, 0.0000419200000000 ] - [ -0.0000058000000000, -0.0000086900000000, 0.0000418000000000 ] - [ 0.0000182500000000, 0.0000241200000000, 0.0000439100000000 ] - [ 0.0000336700000000, 0.0000361600000000, 0.0000416200000000 ] - [ -0.0000591900000000, 0.0001079900000000, -0.0001610300000000 ] - [ -0.0000610400000000, 0.0000432400000000, -0.0000742800000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0041001800000000, -0.0012800000000000, 0.0004900900000000 ] - [ 0.0005880100000000, 0.0001988100000000, -0.0008832700000000 ] - [ 0.0001938900000000, -0.0002332700000000, 0.0001419200000000 ] - [ 0.0001903000000000, -0.0002311600000000, 0.0001344500000000 ] - [ -0.0001934900000000, 0.0002327200000000, 0.0001420900000000 ] - [ -0.0001892700000000, 0.0002293200000000, 0.0001345200000000 ] - [ -0.0002159300000000, -0.0002294400000000, -0.0000871800000000 ] - [ -0.0001621600000000, -0.0002428900000000, -0.0001703200000000 ] - [ -0.0003011200000000, 0.0002484500000000, 0.0006385600000000 ] - [ 0.0000264100000000, -0.0005716000000000, -0.0002070100000000 ] - [ 0.0011088500000000, -0.0002800700000000, 0.0008657200000000 ] - [ -0.0003838000000000, 0.0007382800000000, -0.0002378400000000 ] - [ 0.0006418100000000, 0.0002649000000000, -0.0005287300000000 ] - [ -0.0002393900000000, -0.0006852800000000, 0.0002000500000000 ] - [ 0.0002209100000000, 0.0002202900000000, -0.0001049300000000 ] - [ 0.0001673500000000, 0.0002351100000000, -0.0001878100000000 ] - [ -0.0001922100000000, 0.0002314000000000, -0.0001375300000000 ] - [ -0.0001910600000000, 0.0002308900000000, -0.0001390700000000 ] - [ 0.0002305500000000, -0.0002313600000000, 0.0001303400000000 ] - [ 0.0001485400000000, -0.0002156900000000, 0.0001555300000000 ] - [ -0.0002331700000000, 0.0002404200000000, 0.0001274600000000 ] - [ -0.0001571400000000, 0.0002287300000000, 0.0001474700000000 ] - [ -0.0001894600000000, -0.0002282200000000, -0.0001504400000000 ] - [ -0.0001952100000000, -0.0002277900000000, -0.0001202000000000 ] - [ -0.0001920300000000, -0.0002309300000000, 0.0001351700000000 ] - [ -0.0001894600000000, -0.0002330300000000, 0.0001366000000000 ] - [ 0.0001928900000000, 0.0002323500000000, 0.0001340000000000 ] - [ 0.0001903000000000, 0.0002310400000000, 0.0001386000000000 ] - [ 0.0001925000000000, -0.0002309100000000, -0.0001378500000000 ] - [ 0.0001909500000000, -0.0002307900000000, -0.0001390800000000 ] - [ 0.0001925900000000, 0.0002318100000000, -0.0001585400000000 ] - [ 0.0001926400000000, 0.0002272500000000, -0.0001336500000000 ] - [ -0.0001899500000000, 0.0002330500000000, -0.0001357900000000 ] - [ -0.0001889400000000, 0.0002317000000000, -0.0001380600000000 ] - [ -0.0000612100000000, -0.0004212400000000, -0.0001260900000000 ] - [ 0.0017399500000000, 0.0012496100000000, -0.0006268500000000 ] - [ 0.0013574000000000, 0.0017259700000000, 0.0009303700000000 ] - [ -0.0004400100000000, 0.0000485700000000, 0.0003945400000000 ] - [ -0.0000354800000000, -0.0002786100000000, -0.0000522400000000 ] - [ -0.0002175900000000, -0.0002294200000000, -0.0001545000000000 ] - [ -0.0001905400000000, -0.0002327500000000, 0.0001362300000000 ] - [ -0.0001884900000000, -0.0002298200000000, 0.0001423700000000 ] - [ 0.0001906600000000, 0.0002297400000000, 0.0001399700000000 ] - [ 0.0001904500000000, 0.0002321700000000, 0.0001405200000000 ] - [ 0.0001890500000000, -0.0002322600000000, -0.0001374000000000 ] - [ 0.0001902600000000, -0.0002318000000000, -0.0001371600000000 ] - [ 0.0001639500000000, 0.0002379100000000, -0.0001180900000000 ] - [ 0.0003466100000000, 0.0001889200000000, -0.0002208300000000 ] - [ -0.0006357300000000, -0.0002332100000000, -0.0004879300000000 ] - [ 0.0002585000000000, 0.0007306700000000, 0.0002523900000000 ] - [ 0.0001849400000000, -0.0002407700000000, 0.0001322500000000 ] - [ 0.0001964500000000, -0.0002250500000000, 0.0001414000000000 ] - [ -0.0001868800000000, 0.0002403800000000, 0.0001338400000000 ] - [ -0.0001956600000000, 0.0002288700000000, 0.0001380400000000 ] - [ -0.0001519500000000, -0.0002515100000000, -0.0000991700000000 ] - [ -0.0002330200000000, -0.0002069000000000, -0.0001807800000000 ] - [ -0.0007788100000000, 0.0002857700000000, 0.0005255600000000 ] - [ 0.0007208200000000, -0.0007453300000000, -0.0005787700000000 ] - [ 0.0004177100000000, -0.0001193400000000, 0.0004943500000000 ] - [ 0.0000809400000000, 0.0007188700000000, -0.0003699200000000 ] - [ 0.0010513600000000, -0.0001991000000000, 0.0005867100000000 ] - [ 0.0043542400000000, -0.0016379100000000, -0.0007915000000000 ] - [ 0.0001476300000000, 0.0002629200000000, -0.0000888300000000 ] - [ 0.0002307500000000, 0.0002145400000000, -0.0001748700000000 ] - [ -0.0143693600000000, 0.0040353500000000, -0.0002293000000000 ] - [ 0.0007887500000000, -0.0000779200000000, -0.0002499900000000 ] - [ 0.0000139900000000, 0.0000031400000000, -0.0003584800000000 ] - [ -0.0000006000000000, -0.0000019200000000, -0.0001656400000000 ] - [ 0.0006192300000000, 0.0000087400000000, -0.0009363000000000 ] - [ 0.0006189400000000, 0.0000076300000000, 0.0014275100000000 ] - [ 0.0000020700000000, 0.0000000200000000, 0.0002469900000000 ] - [ -0.0000023800000000, -0.0000000900000000, 0.0002504700000000 ] - [ 0.0000001400000000, 0.0000012400000000, -0.0002500700000000 ] - [ 0.0000002300000000, 0.0000012200000000, -0.0002501200000000 ] - [ 0.0000138600000000, 0.0000217700000000, -0.0002261400000000 ] - [ -0.0000001700000000, -0.0000021200000000, -0.0002611900000000 ] - [ 0.0000002500000000, 0.0000022100000000, 0.0002530100000000 ] - [ 0.0000002000000000, 0.0000019300000000, 0.0002470000000000 ] - [ 0.0000782600000000, 0.0000482900000000, 0.0004412800000000 ] - [ -0.0000749000000000, -0.0005289200000000, -0.0002898900000000 ] - [ 0.0000001200000000, -0.0000013000000000, -0.0002511400000000 ] - [ 0.0000001100000000, -0.0000011100000000, -0.0002493700000000 ] - [ -0.0000012400000000, -0.0000023000000000, -0.0002387400000000 ] - [ 0.0000136900000000, 0.0000231500000000, -0.0002746500000000 ] - [ 0.0000079200000000, -0.0000017900000000, 0.0002496300000000 ] - [ -0.0000029000000000, -0.0000035100000000, 0.0002499800000000 ] - [ -0.0000783400000000, -0.0005266300000000, 0.0007893600000000 ] - [ 0.0000795400000000, 0.0000478800000000, 0.0000601300000000 ] - [ -0.0000020000000000, -0.0000199900000000, -0.0002010800000000 ] - [ -0.0000004100000000, -0.0000187900000000, -0.0002988600000000 ] - [ -0.0000008200000000, -0.0000020800000000, -0.0003348500000000 ] - [ 0.0000136100000000, 0.0000037200000000, -0.0001409900000000 ] - [ -0.0002174800000000, -0.0001139500000000, 0.0002500100000000 ] - [ 0.0002169200000000, 0.0000739100000000, 0.0002498000000000 ] - [ -0.0000020500000000, 0.0000002400000000, 0.0002492300000000 ] - [ 0.0000022700000000, -0.0000002000000000, 0.0002526700000000 ] - [ -0.0017379500000000, -0.0022028700000000, -0.0021186900000000 ] - [ 0.0015976200000000, 0.0010201600000000, 0.0012948800000000 ] - [ -0.0000096700000000, 0.0000074800000000, -0.0000216400000000 ] - [ -0.0000105700000000, 0.0000071200000000, 0.0000209000000000 ] - [ 0.0000025800000000, -0.0000007000000000, 0.0000013700000000 ] - [ -0.0000039300000000, 0.0000012600000000, 0.0000012000000000 ] - [ -0.0000060800000000, -0.0000067800000000, 0.0000310600000000 ] - [ -0.0000051000000000, -0.0000065700000000, -0.0000299300000000 ] - [ -0.0000046500000000, 0.0000016700000000, -0.0000013200000000 ] - [ 0.0000032200000000, -0.0000007100000000, -0.0000012700000000 ] - [ -0.0018826300000000, -0.0015622900000000, -0.0000052200000000 ] - [ 0.0004065300000000, 0.0003841300000000, 0.0000020000000000 ] - [ 0.0016124100000000, 0.0010265600000000, -0.0012985500000000 ] - [ -0.0017289300000000, -0.0021981700000000, 0.0021129000000000 ] - [ -0.0000445600000000, 0.0000406600000000, -0.0000001300000000 ] - [ 0.0000581400000000, -0.0000513100000000, -0.0000002900000000 ] - [ -0.0000050100000000, -0.0000089500000000, -0.0000001300000000 ] - [ 0.0000080400000000, 0.0000119500000000, -0.0000000200000000 ] - [ 0.0001160800000000, -0.0001284000000000, -0.0002248900000000 ] - [ -0.0001015300000000, 0.0004744400000000, 0.0004584700000000 ] - [ -0.0000059600000000, -0.0000011200000000, 0.0000001800000000 ] - [ 0.0000106100000000, -0.0000036500000000, 0.0000000400000000 ] - [ 0.0000023500000000, 0.0000001700000000, -0.0000002200000000 ] - [ -0.0000030800000000, -0.0000006300000000, 0.0000006500000000 ] - [ 0.0000685600000000, -0.0000535300000000, 0.0001485200000000 ] - [ 0.0000689100000000, -0.0000558000000000, -0.0001478400000000 ] - [ -0.0000006000000000, -0.0000006300000000, -0.0000006600000000 ] - [ 0.0000003900000000, 0.0000001100000000, 0.0000001100000000 ] - [ -0.0000029500000000, -0.0000007200000000, -0.0000014800000000 ] - [ 0.0000020700000000, -0.0000006900000000, 0.0000014300000000 ] - [ -0.0000945200000000, 0.0004758500000000, -0.0004615800000000 ] - [ 0.0001116100000000, -0.0001298000000000, 0.0002309700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0026284100000000, 0.0017895900000000, -0.0001038800000000 ] - [ 0.0004717700000000, 0.0006102100000000, -0.0004075800000000 ] - [ 0.0002013700000000, -0.0001895500000000, 0.0001486000000000 ] - [ 0.0001833100000000, -0.0002111600000000, 0.0001398200000000 ] - [ -0.0001903500000000, 0.0002627400000000, 0.0001261900000000 ] - [ -0.0001779400000000, 0.0002880100000000, 0.0001128600000000 ] - [ -0.0002510300000000, -0.0000825500000000, -0.0002943100000000 ] - [ -0.0002829000000000, -0.0000768500000000, -0.0002880500000000 ] - [ 0.0002734000000000, -0.0011681800000000, -0.0007016700000000 ] - [ -0.0000215800000000, -0.0007617800000000, -0.0002494500000000 ] - [ 0.0002406000000000, 0.0008459600000000, 0.0006817500000000 ] - [ 0.0000589300000000, 0.0005994500000000, -0.0001909300000000 ] - [ 0.0000348300000000, -0.0011418100000000, -0.0001883400000000 ] - [ 0.0000098400000000, -0.0006208700000000, 0.0001702100000000 ] - [ 0.0000961700000000, 0.0004014200000000, 0.0000273600000000 ] - [ 0.0001222100000000, 0.0003918600000000, 0.0000290500000000 ] - [ -0.0001873200000000, 0.0002354300000000, -0.0001324100000000 ] - [ -0.0001897100000000, 0.0002378200000000, -0.0001318800000000 ] - [ 0.0000597500000000, -0.0004544600000000, -0.0000719500000000 ] - [ 0.0001316500000000, -0.0004404000000000, -0.0000704700000000 ] - [ -0.0002458100000000, 0.0000242200000000, 0.0003441500000000 ] - [ -0.0003217500000000, 0.0000148100000000, 0.0003398300000000 ] - [ -0.0001881400000000, -0.0002736500000000, -0.0001224800000000 ] - [ -0.0001668200000000, -0.0003267400000000, -0.0001214900000000 ] - [ -0.0001872000000000, -0.0002339800000000, 0.0001338800000000 ] - [ -0.0001912300000000, -0.0002328500000000, 0.0001361800000000 ] - [ 0.0001909400000000, 0.0002359400000000, 0.0001338100000000 ] - [ 0.0001860100000000, 0.0002358600000000, 0.0001326900000000 ] - [ 0.0001908700000000, -0.0002360900000000, -0.0001327000000000 ] - [ 0.0001860500000000, -0.0002356000000000, -0.0001329100000000 ] - [ 0.0002154000000000, 0.0001414400000000, -0.0001483200000000 ] - [ 0.0001893200000000, 0.0001899600000000, -0.0001525300000000 ] - [ -0.0001916700000000, 0.0002353800000000, -0.0001343900000000 ] - [ -0.0001887700000000, 0.0002346500000000, -0.0001350700000000 ] - [ 0.0003116700000000, 0.0000035200000000, 0.0003877100000000 ] - [ 0.0013534200000000, 0.0017349800000000, -0.0005301100000000 ] - [ 0.0009818000000000, 0.0022119900000000, 0.0008198900000000 ] - [ -0.0000696400000000, 0.0004824100000000, -0.0001264700000000 ] - [ -0.0001015800000000, 0.0000042300000000, -0.0002778200000000 ] - [ -0.0002379500000000, -0.0001714800000000, -0.0001737700000000 ] - [ -0.0001914100000000, -0.0002350900000000, 0.0001344200000000 ] - [ -0.0001883200000000, -0.0002345700000000, 0.0001339400000000 ] - [ 0.0001879100000000, 0.0002376100000000, 0.0001326400000000 ] - [ 0.0001911700000000, 0.0002362900000000, 0.0001341700000000 ] - [ 0.0001893500000000, -0.0002334100000000, -0.0001361100000000 ] - [ 0.0001910800000000, -0.0002353800000000, -0.0001343300000000 ] - [ 0.0001448800000000, 0.0003063000000000, -0.0000878500000000 ] - [ 0.0002779800000000, 0.0004837800000000, 0.0000165500000000 ] - [ -0.0003776500000000, -0.0001571000000000, -0.0004447700000000 ] - [ -0.0003366200000000, -0.0006767300000000, -0.0000701800000000 ] - [ 0.0001865000000000, -0.0002712800000000, 0.0001203700000000 ] - [ 0.0001805300000000, -0.0002808200000000, 0.0001200800000000 ] - [ -0.0001957300000000, 0.0001918300000000, 0.0001469200000000 ] - [ -0.0001891300000000, 0.0002028200000000, 0.0001447200000000 ] - [ -0.0001340300000000, -0.0003861100000000, 0.0000072200000000 ] - [ -0.0000807600000000, -0.0004086200000000, 0.0000533600000000 ] - [ -0.0003273600000000, 0.0001351900000000, 0.0004658300000000 ] - [ -0.0001411200000000, 0.0004005400000000, -0.0004415300000000 ] - [ 0.0003625000000000, -0.0002981800000000, 0.0005241900000000 ] - [ 0.0006552000000000, -0.0006942100000000, 0.0009681800000000 ] - [ 0.0008906600000000, 0.0001707600000000, 0.0001211700000000 ] - [ -0.0023223700000000, 0.0013614100000000, -0.0001865000000000 ] - [ 0.0002943900000000, 0.0000661300000000, -0.0003176400000000 ] - [ 0.0002417000000000, 0.0000871800000000, -0.0002726200000000 ] - [ 0.0040350800000000, -0.0152574700000000, -0.0001903100000000 ] - [ -0.0000774400000000, -0.0007307000000000, -0.0002491900000000 ] - [ -0.0000225500000000, 0.0000052000000000, 0.0001431500000000 ] - [ 0.0000024400000000, -0.0000075300000000, -0.0000083500000000 ] - [ -0.0000104500000000, -0.0008403400000000, 0.0002734300000000 ] - [ -0.0000063300000000, -0.0008416300000000, 0.0002305200000000 ] - [ -0.0000001000000000, -0.0000011700000000, 0.0002646900000000 ] - [ 0.0000001100000000, 0.0000011700000000, 0.0002665300000000 ] - [ 0.0000008700000000, -0.0000012900000000, -0.0002499800000000 ] - [ 0.0000011000000000, -0.0000021400000000, -0.0002501100000000 ] - [ -0.0000033900000000, 0.0000046700000000, -0.0002128600000000 ] - [ 0.0000023200000000, -0.0000084600000000, -0.0002253100000000 ] - [ -0.0000018200000000, -0.0000021300000000, 0.0002486300000000 ] - [ -0.0000018400000000, -0.0000020900000000, 0.0002513800000000 ] - [ 0.0000477700000000, 0.0000421700000000, 0.0005590400000000 ] - [ -0.0005308200000000, 0.0009608900000000, 0.0015180500000000 ] - [ -0.0000009800000000, 0.0000015600000000, -0.0002508500000000 ] - [ -0.0000009700000000, 0.0000015100000000, -0.0002493100000000 ] - [ 0.0000016400000000, -0.0000075700000000, -0.0002746500000000 ] - [ -0.0000034200000000, 0.0000063000000000, -0.0002873600000000 ] - [ 0.0000014300000000, 0.0000144400000000, 0.0002492800000000 ] - [ 0.0000034200000000, 0.0000031900000000, 0.0002496100000000 ] - [ -0.0005249400000000, 0.0009559200000000, -0.0010070100000000 ] - [ 0.0000484400000000, 0.0000429300000000, -0.0000580700000000 ] - [ -0.0000191100000000, 0.0006692700000000, -0.0002865000000000 ] - [ -0.0000201300000000, 0.0006708300000000, -0.0002124300000000 ] - [ 0.0000022700000000, -0.0000084400000000, -0.0004919300000000 ] - [ -0.0000222400000000, 0.0000056800000000, -0.0006432800000000 ] - [ 0.0001138600000000, 0.0007392200000000, 0.0002486800000000 ] - [ -0.0000733500000000, 0.0006050700000000, 0.0002497300000000 ] - [ -0.0000000100000000, 0.0000015500000000, 0.0002328700000000 ] - [ -0.0000001400000000, -0.0000016400000000, 0.0002349300000000 ] - [ -0.0011958700000000, 0.0035332200000000, 0.0019056800000000 ] - [ 0.0007148200000000, 0.0008174500000000, 0.0007163900000000 ] - [ 0.0001800700000000, -0.0001836600000000, -0.0000037100000000 ] - [ 0.0001812800000000, -0.0001837300000000, 0.0000031600000000 ] - [ -0.0000032600000000, 0.0000003500000000, -0.0000013600000000 ] - [ 0.0000051100000000, -0.0000037600000000, -0.0000018400000000 ] - [ 0.0002252400000000, 0.0002379700000000, 0.0000250300000000 ] - [ 0.0002194100000000, 0.0002379100000000, -0.0000234500000000 ] - [ -0.0000008100000000, -0.0000033700000000, 0.0000016400000000 ] - [ 0.0000031900000000, 0.0000007100000000, 0.0000014700000000 ] - [ -0.0019529700000000, -0.0018213000000000, -0.0000055400000000 ] - [ -0.0001991400000000, -0.0002755800000000, 0.0000005800000000 ] - [ 0.0007182600000000, 0.0008205500000000, -0.0007155500000000 ] - [ -0.0012327900000000, 0.0035684600000000, -0.0019418700000000 ] - [ -0.0001609400000000, 0.0001693300000000, -0.0000004200000000 ] - [ -0.0001998500000000, 0.0002092600000000, -0.0000004200000000 ] - [ -0.0000311900000000, -0.0000385600000000, -0.0000001300000000 ] - [ -0.0000355400000000, -0.0000353300000000, 0.0000000500000000 ] - [ -0.0000904400000000, 0.0001808500000000, 0.0001506300000000 ] - [ 0.0002322100000000, 0.0007690700000000, 0.0004678600000000 ] - [ -0.0000404000000000, 0.0000499200000000, 0.0000001800000000 ] - [ -0.0000481500000000, 0.0000486800000000, 0.0000000600000000 ] - [ 0.0000011200000000, -0.0000003000000000, -0.0000000500000000 ] - [ -0.0000028500000000, -0.0000007400000000, -0.0000002400000000 ] - [ 0.0001879200000000, -0.0002378500000000, 0.0000625200000000 ] - [ 0.0001870300000000, -0.0002400000000000, -0.0000624400000000 ] - [ -0.0000005400000000, -0.0000007300000000, 0.0000002400000000 ] - [ -0.0000000600000000, -0.0000003600000000, 0.0000000000000000 ] - [ 0.0000316100000000, 0.0000374000000000, 0.0000003200000000 ] - [ 0.0000334700000000, 0.0000374400000000, -0.0000004100000000 ] - [ 0.0002491900000000, 0.0007865600000000, -0.0004825200000000 ] - [ -0.0000946800000000, 0.0001789900000000, -0.0001460800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000385100000000, 0.0010598800000000, 0.0006362100000000 ] - [ -0.0002196700000000, 0.0003057900000000, 0.0001549400000000 ] - [ 0.0001426800000000, -0.0003559400000000, -0.0000521900000000 ] - [ 0.0001290100000000, -0.0003686500000000, -0.0000549600000000 ] - [ -0.0001290100000000, 0.0003686500000000, -0.0000549600000000 ] - [ -0.0001426800000000, 0.0003559400000000, -0.0000521900000000 ] - [ -0.0001900400000000, -0.0001658000000000, -0.0002986400000000 ] - [ -0.0002694600000000, -0.0001120300000000, -0.0003710800000000 ] - [ 0.0002019400000000, -0.0005813100000000, -0.0001316300000000 ] - [ -0.0003333400000000, -0.0002015900000000, 0.0001907100000000 ] - [ 0.0010555300000000, -0.0004249900000000, 0.0024626400000000 ] - [ 0.0001495700000000, 0.0001884200000000, 0.0001893300000000 ] - [ -0.0000774600000000, -0.0006576300000000, 0.0005459500000000 ] - [ 0.0001367600000000, -0.0004545800000000, 0.0000885400000000 ] - [ 0.0002694600000000, 0.0001120300000000, -0.0003710800000000 ] - [ 0.0001900400000000, 0.0001658000000000, -0.0002986400000000 ] - [ -0.0002373500000000, 0.0001155300000000, -0.0003080800000000 ] - [ -0.0002363400000000, 0.0001169800000000, -0.0003057800000000 ] - [ 0.0001448200000000, -0.0003055600000000, 0.0002874300000000 ] - [ 0.0002663900000000, -0.0001487700000000, 0.0003465400000000 ] - [ -0.0002663900000000, 0.0001487700000000, 0.0003465400000000 ] - [ -0.0001448200000000, 0.0003055600000000, 0.0002874300000000 ] - [ -0.0001883300000000, -0.0003034400000000, -0.0000914500000000 ] - [ -0.0000908600000000, -0.0004343000000000, -0.0000524600000000 ] - [ -0.0001386900000000, -0.0003978700000000, -0.0000932200000000 ] - [ -0.0000837800000000, -0.0004271100000000, -0.0001216800000000 ] - [ 0.0001697000000000, 0.0002937000000000, -0.0000013000000000 ] - [ 0.0001823400000000, 0.0002765800000000, 0.0000478800000000 ] - [ 0.0002347400000000, -0.0001460500000000, -0.0003014200000000 ] - [ 0.0002397100000000, -0.0001359600000000, -0.0003037900000000 ] - [ 0.0000908600000000, 0.0004343000000000, -0.0000524600000000 ] - [ 0.0001883300000000, 0.0003034400000000, -0.0000914500000000 ] - [ -0.0002397100000000, 0.0001359600000000, -0.0003037900000000 ] - [ -0.0002347400000000, 0.0001460500000000, -0.0003014200000000 ] - [ 0.0001475900000000, -0.0000924100000000, 0.0003671900000000 ] - [ -0.0008150200000000, -0.0016411700000000, 0.0026116000000000 ] - [ 0.0008150200000000, 0.0016411700000000, 0.0026116000000000 ] - [ -0.0001475900000000, 0.0000924100000000, 0.0003671900000000 ] - [ -0.0006985300000000, 0.0005868900000000, -0.0009374900000000 ] - [ -0.0000277500000000, -0.0002107200000000, -0.0002082300000000 ] - [ -0.0001823400000000, -0.0002765800000000, 0.0000478800000000 ] - [ -0.0001697000000000, -0.0002937000000000, -0.0000013000000000 ] - [ 0.0000837800000000, 0.0004271100000000, -0.0001216800000000 ] - [ 0.0001386900000000, 0.0003978700000000, -0.0000932200000000 ] - [ 0.0002363400000000, -0.0001169800000000, -0.0003057800000000 ] - [ 0.0002373500000000, -0.0001155300000000, -0.0003080800000000 ] - [ 0.0000277500000000, 0.0002107200000000, -0.0002082300000000 ] - [ 0.0006985300000000, -0.0005868900000000, -0.0009374900000000 ] - [ -0.0001367600000000, 0.0004545800000000, 0.0000885400000000 ] - [ 0.0000774600000000, 0.0006576300000000, 0.0005459500000000 ] - [ 0.0001431000000000, -0.0003432100000000, -0.0000314100000000 ] - [ 0.0001531700000000, -0.0003324800000000, -0.0000327700000000 ] - [ -0.0001531700000000, 0.0003324800000000, -0.0000327700000000 ] - [ -0.0001431000000000, 0.0003432100000000, -0.0000314100000000 ] - [ -0.0002174600000000, -0.0001350700000000, -0.0002783100000000 ] - [ -0.0002535800000000, -0.0001312600000000, -0.0002806600000000 ] - [ -0.0001495700000000, -0.0001884200000000, 0.0001893300000000 ] - [ -0.0010555300000000, 0.0004249900000000, 0.0024626400000000 ] - [ 0.0003333400000000, 0.0002015900000000, 0.0001907100000000 ] - [ -0.0002019400000000, 0.0005813100000000, -0.0001316300000000 ] - [ 0.0002196700000000, -0.0003057900000000, 0.0001549400000000 ] - [ 0.0000385100000000, -0.0010598800000000, 0.0006362100000000 ] - [ 0.0002535800000000, 0.0001312600000000, -0.0002806600000000 ] - [ 0.0002174600000000, 0.0001350700000000, -0.0002783100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0157802500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008806400000000 ] - [ -0.0000244300000000, 0.0000368000000000, 0.0000700400000000 ] - [ 0.0000112300000000, 0.0000247600000000, -0.0001150300000000 ] - [ -0.0011762300000000, -0.0000210900000000, 0.0013481300000000 ] - [ 0.0011762300000000, 0.0000210900000000, 0.0013481300000000 ] - [ -0.0000028900000000, 0.0000150400000000, 0.0004744100000000 ] - [ 0.0000006800000000, 0.0000165400000000, 0.0004750100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000370800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000388800000000 ] - [ 0.0001091800000000, 0.0003933300000000, 0.0000700500000000 ] - [ -0.0000848900000000, 0.0002426500000000, -0.0001150900000000 ] - [ 0.0000030700000000, 0.0000014400000000, 0.0003458800000000 ] - [ -0.0000030700000000, -0.0000014400000000, 0.0003458800000000 ] - [ 0.0001910500000000, 0.0003095200000000, -0.0002695000000000 ] - [ -0.0005410500000000, 0.0012655500000000, 0.0001412700000000 ] - [ 0.0000009200000000, 0.0000007300000000, -0.0000136200000000 ] - [ -0.0000009200000000, -0.0000007300000000, -0.0000136200000000 ] - [ 0.0000848900000000, -0.0002426500000000, -0.0001150900000000 ] - [ -0.0001091800000000, -0.0003933300000000, 0.0000700500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006734300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005255100000000 ] - [ 0.0005410500000000, -0.0012655500000000, 0.0001412700000000 ] - [ -0.0001910500000000, -0.0003095200000000, -0.0002695000000000 ] - [ -0.0000493200000000, 0.0000366000000000, -0.0006775100000000 ] - [ 0.0000493200000000, -0.0000366000000000, -0.0006775100000000 ] - [ -0.0000112300000000, -0.0000247600000000, -0.0001150300000000 ] - [ 0.0000244300000000, -0.0000368000000000, 0.0000700400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003429200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003468700000000 ] - [ -0.0000006800000000, -0.0000165400000000, 0.0004750100000000 ] - [ 0.0000028900000000, -0.0000150400000000, 0.0004744100000000 ] - [ -0.0021285600000000, 0.0023552100000000, -0.0010294100000000 ] - [ 0.0003156100000000, 0.0001314900000000, 0.0001936400000000 ] - [ -0.0000568500000000, 0.0000482800000000, 0.0002129300000000 ] - [ 0.0000568500000000, -0.0000482800000000, 0.0002129300000000 ] - [ -0.0000528000000000, 0.0000516800000000, 0.0001948600000000 ] - [ -0.0001024500000000, 0.0000922000000000, 0.0001882900000000 ] - [ 0.0001549500000000, -0.0000004900000000, -0.0001155400000000 ] - [ -0.0001549500000000, 0.0000004900000000, -0.0001155400000000 ] - [ 0.0001024500000000, -0.0000922000000000, 0.0001882900000000 ] - [ 0.0000528000000000, -0.0000516800000000, 0.0001948600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041561400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001943900000000 ] - [ -0.0003156100000000, -0.0001314900000000, 0.0001936400000000 ] - [ 0.0021285600000000, -0.0023552100000000, -0.0010294100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001763800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001676000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000620600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000536300000000 ] - [ 0.0000922100000000, -0.0001120600000000, 0.0000310200000000 ] - [ 0.0002827100000000, 0.0004903900000000, -0.0001854200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000307700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000396200000000 ] - [ 0.0000178400000000, 0.0000158400000000, 0.0000528100000000 ] - [ 0.0000111400000000, 0.0000127700000000, 0.0000552700000000 ] - [ 0.0001961100000000, -0.0003966500000000, 0.0001926500000000 ] - [ -0.0001961100000000, 0.0003966500000000, 0.0001926500000000 ] - [ -0.0000111400000000, -0.0000127700000000, 0.0000552700000000 ] - [ -0.0000178400000000, -0.0000158400000000, 0.0000528100000000 ] - [ -0.0000052800000000, -0.0000000800000000, 0.0000509800000000 ] - [ 0.0000052800000000, 0.0000000800000000, 0.0000509800000000 ] - [ -0.0002827100000000, -0.0004903900000000, -0.0001854200000000 ] - [ -0.0000922100000000, 0.0001120600000000, 0.0000310200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003614100000000, -0.0005857800000000, -0.0009109700000000 ] - [ -0.0001594400000000, 0.0001604700000000, -0.0004296700000000 ] - [ 0.0002431200000000, -0.0001134600000000, 0.0003223500000000 ] - [ 0.0002538800000000, -0.0000994800000000, 0.0003270400000000 ] - [ -0.0002538800000000, 0.0000994800000000, 0.0003270400000000 ] - [ -0.0002431200000000, 0.0001134600000000, 0.0003223500000000 ] - [ -0.0001926800000000, -0.0003019700000000, 0.0000267700000000 ] - [ -0.0001160200000000, -0.0003572000000000, 0.0001015600000000 ] - [ -0.0005813700000000, 0.0001103800000000, 0.0004012100000000 ] - [ -0.0000517200000000, -0.0002638700000000, 0.0000833700000000 ] - [ -0.0006718700000000, 0.0008413500000000, -0.0022750300000000 ] - [ 0.0002350200000000, 0.0002765600000000, 0.0000852000000000 ] - [ 0.0004583300000000, 0.0001870200000000, -0.0008165800000000 ] - [ 0.0002484000000000, -0.0000091100000000, -0.0003635000000000 ] - [ 0.0001160200000000, 0.0003572000000000, 0.0001015600000000 ] - [ 0.0001926800000000, 0.0003019700000000, 0.0000267700000000 ] - [ -0.0001440000000000, 0.0003522800000000, 0.0000365200000000 ] - [ -0.0001416900000000, 0.0003578400000000, 0.0000406700000000 ] - [ 0.0002407900000000, -0.0001659500000000, -0.0000182600000000 ] - [ 0.0001098100000000, -0.0003147900000000, -0.0000691100000000 ] - [ -0.0001098100000000, 0.0003147900000000, -0.0000691100000000 ] - [ -0.0002407900000000, 0.0001659500000000, -0.0000182600000000 ] - [ -0.0001878700000000, -0.0001602800000000, -0.0001859400000000 ] - [ -0.0002950700000000, -0.0000372900000000, -0.0002167900000000 ] - [ -0.0002421300000000, -0.0000709500000000, 0.0003634400000000 ] - [ -0.0002934100000000, -0.0000489300000000, 0.0003848200000000 ] - [ 0.0002135100000000, 0.0001751300000000, 0.0002716500000000 ] - [ 0.0001933900000000, 0.0001979600000000, 0.0002166000000000 ] - [ 0.0001487200000000, -0.0003226400000000, 0.0000305500000000 ] - [ 0.0001359300000000, -0.0003382800000000, 0.0000384900000000 ] - [ 0.0002950700000000, 0.0000372900000000, -0.0002167900000000 ] - [ 0.0001878700000000, 0.0001602800000000, -0.0001859400000000 ] - [ -0.0001359300000000, 0.0003382800000000, 0.0000384900000000 ] - [ -0.0001487200000000, 0.0003226400000000, 0.0000305500000000 ] - [ 0.0002319100000000, -0.0003792300000000, -0.0000993600000000 ] - [ 0.0011553000000000, 0.0011313000000000, -0.0021998800000000 ] - [ -0.0011553000000000, -0.0011313000000000, -0.0021998800000000 ] - [ -0.0002319100000000, 0.0003792300000000, -0.0000993600000000 ] - [ 0.0003093100000000, -0.0010472100000000, 0.0006573200000000 ] - [ -0.0003536600000000, -0.0002604100000000, -0.0000608600000000 ] - [ -0.0001933900000000, -0.0001979600000000, 0.0002166000000000 ] - [ -0.0002135100000000, -0.0001751300000000, 0.0002716500000000 ] - [ 0.0002934100000000, 0.0000489300000000, 0.0003848200000000 ] - [ 0.0002421300000000, 0.0000709500000000, 0.0003634400000000 ] - [ 0.0001416900000000, -0.0003578400000000, 0.0000406700000000 ] - [ 0.0001440000000000, -0.0003522800000000, 0.0000365200000000 ] - [ 0.0003536600000000, 0.0002604100000000, -0.0000608600000000 ] - [ -0.0003093100000000, 0.0010472100000000, 0.0006573200000000 ] - [ -0.0002484000000000, 0.0000091100000000, -0.0003635000000000 ] - [ -0.0004583300000000, -0.0001870200000000, -0.0008165800000000 ] - [ 0.0002376200000000, -0.0001288600000000, 0.0003001300000000 ] - [ 0.0002260500000000, -0.0001410900000000, 0.0002998000000000 ] - [ -0.0002260500000000, 0.0001410900000000, 0.0002998000000000 ] - [ -0.0002376200000000, 0.0001288600000000, 0.0003001300000000 ] - [ -0.0001615600000000, -0.0003378900000000, 0.0000107600000000 ] - [ -0.0001270100000000, -0.0003402600000000, 0.0000115300000000 ] - [ -0.0002350200000000, -0.0002765600000000, 0.0000852000000000 ] - [ 0.0006718700000000, -0.0008413500000000, -0.0022750300000000 ] - [ 0.0000517200000000, 0.0002638700000000, 0.0000833700000000 ] - [ 0.0005813700000000, -0.0001103800000000, 0.0004012100000000 ] - [ 0.0001594400000000, -0.0001604700000000, -0.0004296700000000 ] - [ 0.0003614100000000, 0.0005857800000000, -0.0009109700000000 ] - [ 0.0001270100000000, 0.0003402600000000, 0.0000115300000000 ] - [ 0.0001615600000000, 0.0003378900000000, 0.0000107600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0150958100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003788500000000 ] - [ 0.0000242300000000, -0.0000372800000000, -0.0005681000000000 ] - [ -0.0000108000000000, -0.0000248300000000, -0.0003833200000000 ] - [ 0.0011879300000000, 0.0000213900000000, -0.0008555200000000 ] - [ -0.0011879300000000, -0.0000213900000000, -0.0008555200000000 ] - [ 0.0000023900000000, -0.0000150100000000, 0.0000254100000000 ] - [ -0.0000007800000000, -0.0000167900000000, 0.0000247900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004615800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004599700000000 ] - [ -0.0001087700000000, -0.0003926200000000, -0.0005683800000000 ] - [ 0.0000844200000000, -0.0002408200000000, -0.0003836400000000 ] - [ -0.0000028300000000, -0.0000017100000000, 0.0001536900000000 ] - [ 0.0000028300000000, 0.0000017100000000, 0.0001536900000000 ] - [ -0.0001903000000000, -0.0003075000000000, 0.0007663300000000 ] - [ 0.0005388000000000, -0.0012591100000000, 0.0003560400000000 ] - [ -0.0000006600000000, -0.0000003200000000, -0.0004852300000000 ] - [ 0.0000006600000000, 0.0000003200000000, -0.0004852300000000 ] - [ -0.0000844200000000, 0.0002408200000000, -0.0003836400000000 ] - [ 0.0001087700000000, 0.0003926200000000, -0.0005683800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001727600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000250100000000 ] - [ -0.0005388000000000, 0.0012591100000000, 0.0003560400000000 ] - [ 0.0001903000000000, 0.0003075000000000, 0.0007663300000000 ] - [ 0.0000488200000000, -0.0000372000000000, 0.0001765500000000 ] - [ -0.0000488200000000, 0.0000372000000000, 0.0001765500000000 ] - [ 0.0000108000000000, 0.0000248300000000, -0.0003833200000000 ] - [ -0.0000242300000000, 0.0000372800000000, -0.0005681000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001570700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001531300000000 ] - [ 0.0000007800000000, 0.0000167900000000, 0.0000247900000000 ] - [ -0.0000023900000000, 0.0000150100000000, 0.0000254100000000 ] - [ 0.0021396400000000, -0.0023654600000000, 0.0010387700000000 ] - [ -0.0003131900000000, -0.0001300100000000, -0.0001895600000000 ] - [ 0.0000594400000000, -0.0000485200000000, -0.0002129900000000 ] - [ -0.0000594400000000, 0.0000485200000000, -0.0002129900000000 ] - [ 0.0000543600000000, -0.0000512700000000, -0.0001940900000000 ] - [ 0.0001007000000000, -0.0000916200000000, -0.0001873800000000 ] - [ -0.0001557200000000, 0.0000005700000000, 0.0001162600000000 ] - [ 0.0001557200000000, -0.0000005700000000, 0.0001162600000000 ] - [ -0.0001007000000000, 0.0000916200000000, -0.0001873800000000 ] - [ -0.0000543600000000, 0.0000512700000000, -0.0001940900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040763600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001955400000000 ] - [ 0.0003131900000000, 0.0001300100000000, -0.0001895600000000 ] - [ -0.0021396400000000, 0.0023654600000000, 0.0010387700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001759000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001670300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000614600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000535100000000 ] - [ -0.0000887900000000, 0.0001123900000000, -0.0000303700000000 ] - [ -0.0002895100000000, -0.0004916400000000, 0.0001875200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000306200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000392100000000 ] - [ -0.0000161900000000, -0.0000157800000000, -0.0000526500000000 ] - [ -0.0000110700000000, -0.0000126300000000, -0.0000550400000000 ] - [ -0.0001995200000000, 0.0003970800000000, -0.0001904800000000 ] - [ 0.0001995200000000, -0.0003970800000000, -0.0001904800000000 ] - [ 0.0000110700000000, 0.0000126300000000, -0.0000550400000000 ] - [ 0.0000161900000000, 0.0000157800000000, -0.0000526500000000 ] - [ 0.0000021400000000, 0.0000000800000000, -0.0000507900000000 ] - [ -0.0000021400000000, -0.0000000800000000, -0.0000507900000000 ] - [ 0.0002895100000000, 0.0004916400000000, 0.0001875200000000 ] - [ 0.0000887900000000, -0.0001123900000000, -0.0000303700000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0567982400000000, 0.0327435200000000, 0.0317001300000000 ] - [ -0.0008105900000000, -0.0006634200000000, -0.0007575700000000 ] - [ 0.0001575800000000, -0.0003212000000000, 0.0000779900000000 ] - [ -0.0000856900000000, -0.0005589100000000, -0.0001682600000000 ] - [ -0.0000468400000000, 0.0003571700000000, 0.0000208800000000 ] - [ -0.0000088700000000, 0.0005510400000000, -0.0001502300000000 ] - [ 0.0000492700000000, -0.0005283500000000, 0.0000935900000000 ] - [ -0.0006953000000000, 0.0003441400000000, -0.0008228900000000 ] - [ 0.0567982400000000, -0.0327435200000000, -0.0317001300000000 ] - [ -0.0008105900000000, 0.0006634200000000, 0.0007575700000000 ] - [ 0.0561097500000000, -0.0309123100000000, 0.0306569400000000 ] - [ -0.0005243400000000, 0.0011885200000000, -0.0005401400000000 ] - [ 0.0561097500000000, 0.0309123100000000, -0.0306569400000000 ] - [ -0.0005243400000000, -0.0011885200000000, 0.0005401400000000 ] - [ 0.0003639500000000, 0.0001859100000000, -0.0004262100000000 ] - [ -0.0001740300000000, 0.0006165100000000, 0.0002075500000000 ] - [ -0.0001105500000000, 0.0002976400000000, -0.0000607600000000 ] - [ -0.0001162000000000, 0.0003138100000000, -0.0000557700000000 ] - [ 0.0003639500000000, -0.0001859100000000, 0.0004262100000000 ] - [ -0.0001740300000000, -0.0006165100000000, -0.0002075500000000 ] - [ 0.0000492700000000, 0.0005283500000000, -0.0000935900000000 ] - [ -0.0006953000000000, -0.0003441400000000, 0.0008228900000000 ] - [ -0.0000468400000000, -0.0003571700000000, -0.0000208800000000 ] - [ -0.0000088700000000, -0.0005510400000000, 0.0001502300000000 ] - [ -0.0001105500000000, -0.0002976400000000, 0.0000607600000000 ] - [ -0.0001162000000000, -0.0003138100000000, 0.0000557700000000 ] - [ 0.0001764700000000, 0.0002256400000000, 0.0001558300000000 ] - [ 0.0001226200000000, 0.0002666300000000, 0.0001082500000000 ] - [ 0.0001764700000000, -0.0002256400000000, -0.0001558300000000 ] - [ 0.0001226200000000, -0.0002666300000000, -0.0001082500000000 ] - [ 0.0001575800000000, 0.0003212000000000, -0.0000779900000000 ] - [ -0.0000856900000000, 0.0005589100000000, 0.0001682600000000 ] - [ -0.0001362700000000, 0.0002833600000000, -0.0000962400000000 ] - [ -0.0001257800000000, 0.0002805900000000, -0.0001036600000000 ] - [ -0.0004708500000000, -0.0009570400000000, -0.0006905800000000 ] - [ 0.0002712700000000, -0.0000792200000000, 0.0002321100000000 ] - [ 0.0001327400000000, 0.0004188400000000, -0.0002838100000000 ] - [ -0.0003950800000000, -0.0000068300000000, 0.0003445200000000 ] - [ -0.0000736400000000, -0.0002843200000000, -0.0000639900000000 ] - [ -0.0003077800000000, -0.0000508500000000, -0.0003071500000000 ] - [ -0.0001362700000000, -0.0002833600000000, 0.0000962400000000 ] - [ -0.0001257800000000, -0.0002805900000000, 0.0001036600000000 ] - [ 0.0000947400000000, 0.0003410400000000, 0.0000232500000000 ] - [ 0.0000882100000000, 0.0003402000000000, 0.0000280400000000 ] - [ 0.0000947400000000, -0.0003410400000000, -0.0000232500000000 ] - [ 0.0000882100000000, -0.0003402000000000, -0.0000280400000000 ] - [ 0.0002177300000000, 0.0000588500000000, -0.0002867000000000 ] - [ 0.0001784400000000, 0.0002482000000000, -0.0001204800000000 ] - [ -0.0005907300000000, -0.0003306600000000, -0.0005405400000000 ] - [ -0.0005251500000000, -0.0008251500000000, -0.0005151300000000 ] - [ 0.0002177300000000, -0.0000588500000000, 0.0002867000000000 ] - [ 0.0001784400000000, -0.0002482000000000, 0.0001204800000000 ] - [ -0.0000736400000000, 0.0002843200000000, 0.0000639900000000 ] - [ -0.0003077800000000, 0.0000508500000000, 0.0003071500000000 ] - [ 0.0001327400000000, -0.0004188400000000, 0.0002838100000000 ] - [ -0.0003950800000000, 0.0000068300000000, -0.0003445200000000 ] - [ -0.0005907300000000, 0.0003306600000000, 0.0005405400000000 ] - [ -0.0005251500000000, 0.0008251500000000, 0.0005151300000000 ] - [ -0.0002923100000000, 0.0014229700000000, -0.0003646100000000 ] - [ -0.0003571100000000, 0.0009346300000000, -0.0003945500000000 ] - [ -0.0002923100000000, -0.0014229700000000, 0.0003646100000000 ] - [ -0.0003571100000000, -0.0009346300000000, 0.0003945500000000 ] - [ -0.0004708500000000, 0.0009570400000000, 0.0006905800000000 ] - [ 0.0002712700000000, 0.0000792200000000, -0.0002321100000000 ] - [ -0.0017311700000000, -0.0012096400000000, -0.0023815600000000 ] - [ 0.0016002200000000, 0.0007254800000000, 0.0000673500000000 ] - [ -0.0018832000000000, 0.0019529000000000, -0.0002538700000000 ] - [ 0.0004069600000000, 0.0001994500000000, -0.0002548600000000 ] - [ -0.0017354300000000, 0.0012261300000000, -0.0018858100000000 ] - [ 0.0016054600000000, -0.0007146500000000, 0.0005597400000000 ] - [ -0.0000111500000000, 0.0001811100000000, 0.0001897100000000 ] - [ -0.0000115500000000, 0.0001803100000000, 0.0003090000000000 ] - [ 0.0000011800000000, -0.0000019400000000, -0.0003037100000000 ] - [ -0.0000003300000000, 0.0000057100000000, -0.0003503300000000 ] - [ -0.0000429800000000, 0.0001600900000000, -0.0002504700000000 ] - [ 0.0000566700000000, 0.0002007800000000, -0.0002500800000000 ] - [ 0.0000000200000000, 0.0000002300000000, 0.0001954400000000 ] - [ -0.0000061700000000, -0.0000016600000000, 0.0001479700000000 ] - [ -0.0000066400000000, 0.0002231700000000, 0.0004087500000000 ] - [ -0.0000071800000000, 0.0002223900000000, 0.0000908300000000 ] - [ 0.0000000200000000, -0.0000002300000000, -0.0001954400000000 ] - [ -0.0000061700000000, 0.0000016600000000, -0.0001479700000000 ] - [ -0.0000111500000000, -0.0001811100000000, -0.0001897100000000 ] - [ -0.0000115500000000, -0.0001803100000000, -0.0003090000000000 ] - [ 0.0000011800000000, 0.0000019400000000, 0.0003037100000000 ] - [ -0.0000003300000000, -0.0000057100000000, 0.0003503300000000 ] - [ -0.0018832000000000, -0.0019529000000000, 0.0002538700000000 ] - [ 0.0004069600000000, -0.0001994500000000, 0.0002548600000000 ] - [ -0.0017354300000000, -0.0012261300000000, 0.0018858100000000 ] - [ 0.0016054600000000, 0.0007146500000000, -0.0005597400000000 ] - [ -0.0000066400000000, -0.0002231700000000, -0.0004087500000000 ] - [ -0.0000071800000000, -0.0002223900000000, -0.0000908300000000 ] - [ -0.0017311700000000, 0.0012096400000000, 0.0023815600000000 ] - [ 0.0016002200000000, -0.0007254800000000, -0.0000673500000000 ] - [ -0.0000429800000000, -0.0001600900000000, 0.0002504700000000 ] - [ 0.0000566700000000, -0.0002007800000000, 0.0002500800000000 ] - [ -0.2789521600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0088762000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004592000000000, 0.0003150600000000, 0.0000728800000000 ] - [ 0.0007305400000000, -0.0006337500000000, 0.0003128800000000 ] - [ -0.0001118800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000671400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004592000000000, -0.0003150600000000, -0.0000728800000000 ] - [ 0.0007305400000000, 0.0006337500000000, -0.0003128800000000 ] - [ 0.0000867900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000894600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004571300000000, -0.0003125300000000, 0.0000737300000000 ] - [ 0.0007296100000000, 0.0006336500000000, 0.0003139500000000 ] - [ 0.0018410600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018536500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004571300000000, 0.0003125300000000, -0.0000737300000000 ] - [ 0.0007296100000000, -0.0006336500000000, -0.0003139500000000 ] - [ -0.0000643700000000, -0.0000649700000000, 0.0001362200000000 ] - [ -0.0000125900000000, 0.0000034500000000, -0.0000103000000000 ] - [ 0.0263442100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0253158500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000643700000000, 0.0000649700000000, -0.0001362200000000 ] - [ -0.0000125900000000, -0.0000034500000000, 0.0000103000000000 ] - [ 0.0000005800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000323200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000664300000000, 0.0000650000000000, 0.0001363600000000 ] - [ -0.0000096900000000, -0.0000035400000000, -0.0000102900000000 ] - [ -0.0000207200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000140900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000664300000000, -0.0000650000000000, -0.0001363600000000 ] - [ -0.0000096900000000, 0.0000035400000000, 0.0000102900000000 ] - [ -0.0001552500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001976600000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0375121100000000, 0.0572228500000000, 0.0372554500000000 ] - [ -0.0010426900000000, 0.0016416400000000, -0.0004818400000000 ] - [ 0.0001764500000000, -0.0001809600000000, 0.0001651600000000 ] - [ 0.0003480000000000, 0.0000263900000000, 0.0003396300000000 ] - [ -0.0002544500000000, 0.0001512300000000, 0.0002092400000000 ] - [ -0.0002704400000000, -0.0000268700000000, 0.0003543500000000 ] - [ -0.0003409600000000, -0.0000798100000000, -0.0001037700000000 ] - [ 0.0002401500000000, -0.0007957800000000, 0.0004400400000000 ] - [ -0.0366347200000000, 0.0558379700000000, 0.0362979900000000 ] - [ 0.0006837800000000, 0.0011952600000000, -0.0001870600000000 ] - [ -0.0375121100000000, 0.0572228500000000, -0.0372554500000000 ] - [ 0.0010426900000000, 0.0016416400000000, 0.0004818400000000 ] - [ 0.0366347200000000, 0.0558379700000000, -0.0362979900000000 ] - [ -0.0006837800000000, 0.0011952600000000, 0.0001870600000000 ] - [ 0.0000962600000000, 0.0002486000000000, 0.0002095300000000 ] - [ 0.0004256500000000, -0.0000657700000000, -0.0003970300000000 ] - [ -0.0002243200000000, 0.0001748600000000, -0.0001942800000000 ] - [ -0.0002021500000000, 0.0001890400000000, -0.0001690200000000 ] - [ 0.0002873100000000, -0.0002195200000000, 0.0004799000000000 ] - [ -0.0000501700000000, -0.0005366600000000, -0.0001298500000000 ] - [ -0.0000378600000000, 0.0003887700000000, 0.0001660800000000 ] - [ -0.0006185000000000, -0.0003217100000000, 0.0007033100000000 ] - [ -0.0001254800000000, -0.0003150900000000, -0.0000627600000000 ] - [ -0.0001103000000000, -0.0004985200000000, 0.0000868900000000 ] - [ -0.0001645800000000, -0.0002835400000000, 0.0000857300000000 ] - [ -0.0001766700000000, -0.0002808400000000, 0.0000992700000000 ] - [ 0.0002243200000000, 0.0001748600000000, 0.0001942800000000 ] - [ 0.0002021500000000, 0.0001890400000000, 0.0001690200000000 ] - [ 0.0001645800000000, -0.0002835400000000, -0.0000857300000000 ] - [ 0.0001766700000000, -0.0002808400000000, -0.0000992700000000 ] - [ 0.0002073800000000, 0.0002871700000000, -0.0001066400000000 ] - [ 0.0000285700000000, 0.0004968300000000, 0.0000700500000000 ] - [ -0.0001608500000000, 0.0002889000000000, -0.0000882000000000 ] - [ -0.0001729100000000, 0.0002808500000000, -0.0000887600000000 ] - [ -0.0002401500000000, -0.0007957800000000, -0.0004400400000000 ] - [ 0.0003409600000000, -0.0000798100000000, 0.0001037700000000 ] - [ -0.0000962600000000, 0.0002486000000000, -0.0002095300000000 ] - [ -0.0004256500000000, -0.0000657700000000, 0.0003970300000000 ] - [ -0.0001764500000000, -0.0001809600000000, -0.0001651600000000 ] - [ -0.0003480000000000, 0.0000263900000000, -0.0003396300000000 ] - [ -0.0002170900000000, -0.0001859800000000, 0.0001769600000000 ] - [ -0.0002018600000000, -0.0001924600000000, 0.0001771700000000 ] - [ 0.0001729100000000, 0.0002808500000000, 0.0000887600000000 ] - [ 0.0001608500000000, 0.0002889000000000, 0.0000882000000000 ] - [ 0.0002018600000000, -0.0001924600000000, -0.0001771700000000 ] - [ 0.0002170900000000, -0.0001859800000000, -0.0001769600000000 ] - [ 0.0002704400000000, -0.0000268700000000, -0.0003543500000000 ] - [ 0.0002544500000000, 0.0001512300000000, -0.0002092400000000 ] - [ -0.0001529600000000, -0.0000745500000000, -0.0003483700000000 ] - [ -0.0005354500000000, -0.0006087900000000, -0.0005499300000000 ] - [ 0.0001103000000000, -0.0004985200000000, -0.0000868900000000 ] - [ 0.0001254800000000, -0.0003150900000000, 0.0000627600000000 ] - [ -0.0002073800000000, 0.0002871700000000, 0.0001066400000000 ] - [ -0.0000285700000000, 0.0004968300000000, -0.0000700500000000 ] - [ -0.0002873100000000, -0.0002195200000000, -0.0004799000000000 ] - [ 0.0000501700000000, -0.0005366600000000, 0.0001298500000000 ] - [ -0.0002348800000000, -0.0005454600000000, -0.0000788400000000 ] - [ 0.0001512700000000, -0.0010734800000000, -0.0002751000000000 ] - [ 0.0005354500000000, -0.0006087900000000, 0.0005499300000000 ] - [ 0.0001529600000000, -0.0000745500000000, 0.0003483700000000 ] - [ -0.0001512700000000, -0.0010734800000000, 0.0002751000000000 ] - [ 0.0002348800000000, -0.0005454600000000, 0.0000788400000000 ] - [ 0.0006185000000000, -0.0003217100000000, -0.0007033100000000 ] - [ 0.0000378600000000, 0.0003887700000000, -0.0001660800000000 ] - [ -0.0022129500000000, 0.0035733200000000, 0.0021256400000000 ] - [ 0.0010213100000000, 0.0008206100000000, -0.0001161600000000 ] - [ 0.0015622200000000, -0.0018216600000000, -0.0002515100000000 ] - [ -0.0003840800000000, -0.0002765300000000, -0.0002529800000000 ] - [ 0.0022129500000000, 0.0035733200000000, -0.0021256400000000 ] - [ -0.0010213100000000, 0.0008206100000000, 0.0001161600000000 ] - [ 0.0000072200000000, -0.0001845400000000, 0.0002978300000000 ] - [ 0.0000069800000000, -0.0001850200000000, 0.0002010100000000 ] - [ -0.0000006100000000, -0.0000001300000000, -0.0001979000000000 ] - [ 0.0000018800000000, -0.0000041300000000, -0.0001574700000000 ] - [ -0.0000405900000000, 0.0001690700000000, -0.0002493600000000 ] - [ 0.0000513900000000, 0.0002083200000000, -0.0002496400000000 ] - [ 0.0000006100000000, -0.0000001300000000, 0.0001979000000000 ] - [ -0.0000018800000000, -0.0000041300000000, 0.0001574700000000 ] - [ -0.0000063500000000, 0.0002377600000000, 0.0002494500000000 ] - [ -0.0000070300000000, 0.0002370900000000, 0.0002504800000000 ] - [ -0.0000006600000000, -0.0000001000000000, -0.0003012200000000 ] - [ 0.0000010800000000, -0.0000045400000000, -0.0003413400000000 ] - [ -0.0000069800000000, -0.0001850200000000, -0.0002010100000000 ] - [ -0.0000072200000000, -0.0001845400000000, -0.0002978300000000 ] - [ 0.0000006600000000, -0.0000001000000000, 0.0003012200000000 ] - [ -0.0000010800000000, -0.0000045400000000, 0.0003413400000000 ] - [ -0.0015622200000000, -0.0018216600000000, 0.0002515100000000 ] - [ 0.0003840800000000, -0.0002765300000000, 0.0002529800000000 ] - [ -0.0021884500000000, 0.0035272300000000, -0.0025952000000000 ] - [ 0.0010254200000000, 0.0008161900000000, -0.0003778400000000 ] - [ 0.0000070300000000, 0.0002370900000000, -0.0002504800000000 ] - [ 0.0000063500000000, 0.0002377600000000, -0.0002494500000000 ] - [ 0.0021884500000000, 0.0035272300000000, 0.0025952000000000 ] - [ -0.0010254200000000, 0.0008161900000000, 0.0003778400000000 ] - [ 0.0000405900000000, 0.0001690700000000, 0.0002493600000000 ] - [ -0.0000513900000000, 0.0002083200000000, 0.0002496400000000 ] - [ 0.0000000000000000, -0.2294196100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0031608800000000, 0.0000000000000000 ] - [ 0.0003143900000000, -0.0001492300000000, -0.0001029200000000 ] - [ -0.0006358000000000, 0.0004648300000000, -0.0002032600000000 ] - [ 0.0000000000000000, 0.0001160400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000724300000000, 0.0000000000000000 ] - [ -0.0003137600000000, -0.0001505100000000, -0.0001018200000000 ] - [ 0.0006343400000000, 0.0004661400000000, -0.0002017700000000 ] - [ -0.0000029700000000, -0.0000925200000000, 0.0000008000000000 ] - [ 0.0000029700000000, -0.0000925200000000, -0.0000008000000000 ] - [ -0.0003143900000000, -0.0001492300000000, 0.0001029200000000 ] - [ 0.0006358000000000, 0.0004648300000000, 0.0002032600000000 ] - [ -0.0000036500000000, 0.0007641900000000, -0.0005813200000000 ] - [ 0.0000036500000000, 0.0007641900000000, 0.0005813200000000 ] - [ 0.0003137600000000, -0.0001505100000000, 0.0001018200000000 ] - [ -0.0006343400000000, 0.0004661400000000, 0.0002017700000000 ] - [ 0.0000433100000000, 0.0000617400000000, -0.0000963600000000 ] - [ 0.0000228000000000, 0.0000122100000000, 0.0000037300000000 ] - [ -0.0000180900000000, -0.0078662200000000, -0.0059135100000000 ] - [ 0.0000180900000000, -0.0078662200000000, 0.0059135100000000 ] - [ -0.0000451000000000, 0.0000618400000000, -0.0000962200000000 ] - [ -0.0000220200000000, 0.0000130600000000, 0.0000036300000000 ] - [ -0.0000009200000000, 0.0000179200000000, 0.0000008900000000 ] - [ 0.0000009200000000, 0.0000179200000000, -0.0000008900000000 ] - [ -0.0000433100000000, 0.0000617400000000, 0.0000963600000000 ] - [ -0.0000228000000000, 0.0000122100000000, -0.0000037300000000 ] - [ 0.0000000000000000, -0.0000202900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000185000000000, 0.0000000000000000 ] - [ 0.0000451000000000, 0.0000618400000000, 0.0000962200000000 ] - [ 0.0000220200000000, 0.0000130600000000, -0.0000036300000000 ] - [ 0.0000000000000000, 0.0002834200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001037200000000, 0.0000000000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0367418800000000, 0.0378689500000000, 0.0568698600000000 ] - [ -0.0016730900000000, -0.0002332000000000, 0.0011868200000000 ] - [ 0.0001891100000000, -0.0002046700000000, 0.0000006000000000 ] - [ 0.0001203500000000, -0.0003573200000000, 0.0000016000000000 ] - [ -0.0001412500000000, 0.0003907000000000, -0.0000543400000000 ] - [ -0.0001534200000000, 0.0003685900000000, -0.0000233400000000 ] - [ -0.0000542200000000, -0.0000039800000000, -0.0003743500000000 ] - [ -0.0002500500000000, 0.0000228400000000, -0.0002253800000000 ] - [ -0.0358982300000000, 0.0361783400000000, 0.0562854600000000 ] - [ 0.0013086700000000, -0.0006623900000000, 0.0014897900000000 ] - [ 0.0358982300000000, -0.0361783400000000, 0.0562854600000000 ] - [ -0.0013086700000000, 0.0006623900000000, 0.0014897900000000 ] - [ -0.0367418800000000, -0.0378689500000000, 0.0568698600000000 ] - [ 0.0016730900000000, 0.0002332000000000, 0.0011868200000000 ] - [ 0.0002283800000000, 0.0002610900000000, -0.0002019000000000 ] - [ 0.0001161100000000, 0.0003191700000000, -0.0000838900000000 ] - [ -0.0002301100000000, 0.0001337700000000, -0.0002891600000000 ] - [ -0.0002296900000000, 0.0001360200000000, -0.0002855100000000 ] - [ 0.0001486100000000, -0.0002019300000000, 0.0000716600000000 ] - [ 0.0002610300000000, -0.0001450500000000, 0.0001888100000000 ] - [ -0.0003213000000000, 0.0004627300000000, -0.0001037600000000 ] - [ -0.0001260300000000, 0.0004875600000000, 0.0000450200000000 ] - [ -0.0002347300000000, -0.0000744400000000, -0.0003268300000000 ] - [ -0.0002251700000000, -0.0000945300000000, -0.0002978000000000 ] - [ -0.0001516300000000, -0.0003221400000000, -0.0000083200000000 ] - [ -0.0001488800000000, -0.0003239300000000, -0.0000087300000000 ] - [ 0.0001516300000000, 0.0003221400000000, -0.0000083200000000 ] - [ 0.0001488800000000, 0.0003239300000000, -0.0000087300000000 ] - [ 0.0002301100000000, -0.0001337700000000, -0.0002891600000000 ] - [ 0.0002296900000000, -0.0001360200000000, -0.0002855100000000 ] - [ 0.0001876100000000, 0.0002591600000000, -0.0002738800000000 ] - [ 0.0002569600000000, 0.0001074900000000, -0.0002722400000000 ] - [ -0.0002267100000000, 0.0001393000000000, -0.0002838300000000 ] - [ -0.0002285400000000, 0.0001395300000000, -0.0002838000000000 ] - [ 0.0001260300000000, -0.0004875600000000, 0.0000450200000000 ] - [ 0.0003213000000000, -0.0004627300000000, -0.0001037600000000 ] - [ -0.0001486100000000, 0.0002019300000000, 0.0000716600000000 ] - [ -0.0002610300000000, 0.0001450500000000, 0.0001888100000000 ] - [ -0.0001876100000000, -0.0002591600000000, -0.0002738800000000 ] - [ -0.0002569600000000, -0.0001074900000000, -0.0002722400000000 ] - [ -0.0001488400000000, -0.0003256700000000, -0.0000110900000000 ] - [ -0.0001477400000000, -0.0003258800000000, -0.0000118100000000 ] - [ 0.0001477400000000, 0.0003258800000000, -0.0000118100000000 ] - [ 0.0001488400000000, 0.0003256700000000, -0.0000110900000000 ] - [ 0.0002285400000000, -0.0001395300000000, -0.0002838000000000 ] - [ 0.0002267100000000, -0.0001393000000000, -0.0002838300000000 ] - [ 0.0002251700000000, 0.0000945300000000, -0.0002978000000000 ] - [ 0.0002347300000000, 0.0000744400000000, -0.0003268300000000 ] - [ -0.0001480100000000, 0.0005142600000000, 0.0001367800000000 ] - [ 0.0004519500000000, 0.0017737800000000, 0.0008545500000000 ] - [ 0.0001534200000000, -0.0003685900000000, -0.0000233400000000 ] - [ 0.0001412500000000, -0.0003907000000000, -0.0000543400000000 ] - [ -0.0001891100000000, 0.0002046700000000, 0.0000006000000000 ] - [ -0.0001203500000000, 0.0003573200000000, 0.0000016000000000 ] - [ -0.0002283800000000, -0.0002610900000000, -0.0002019000000000 ] - [ -0.0001161100000000, -0.0003191700000000, -0.0000838900000000 ] - [ -0.0002299900000000, 0.0000447200000000, 0.0004069000000000 ] - [ -0.0008297400000000, 0.0013056500000000, 0.0011280600000000 ] - [ 0.0008297400000000, -0.0013056500000000, 0.0011280600000000 ] - [ 0.0002299900000000, -0.0000447200000000, 0.0004069000000000 ] - [ -0.0004519500000000, -0.0017737800000000, 0.0008545500000000 ] - [ 0.0001480100000000, -0.0005142600000000, 0.0001367800000000 ] - [ 0.0002500500000000, -0.0000228400000000, -0.0002253800000000 ] - [ 0.0000542200000000, 0.0000039800000000, -0.0003743500000000 ] - [ -0.0021160800000000, 0.0019312300000000, -0.0012828000000000 ] - [ 0.0012942000000000, 0.0007181500000000, -0.0000564900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038309300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004487000000000 ] - [ -0.0021156000000000, -0.0019162100000000, -0.0007877100000000 ] - [ 0.0012988100000000, -0.0007135800000000, 0.0004375200000000 ] - [ -0.0000215000000000, -0.0000033900000000, 0.0004609500000000 ] - [ 0.0000215000000000, 0.0000033900000000, 0.0004609500000000 ] - [ 0.0000015100000000, -0.0000011900000000, -0.0000560000000000 ] - [ 0.0000014800000000, -0.0000016300000000, -0.0000623900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000740300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000830500000000 ] - [ 0.0000011700000000, 0.0000013200000000, 0.0004423500000000 ] - [ 0.0000010200000000, 0.0000020400000000, 0.0004357700000000 ] - [ 0.0000302200000000, 0.0000243700000000, 0.0001323700000000 ] - [ -0.0000302200000000, -0.0000243700000000, 0.0001323700000000 ] - [ -0.0000015100000000, 0.0000011900000000, -0.0000560000000000 ] - [ -0.0000014800000000, 0.0000016300000000, -0.0000623900000000 ] - [ 0.0000212800000000, -0.0000035700000000, -0.0000372700000000 ] - [ -0.0000212800000000, 0.0000035700000000, -0.0000372700000000 ] - [ -0.0000011700000000, -0.0000013200000000, 0.0004423500000000 ] - [ -0.0000010200000000, -0.0000020400000000, 0.0004357700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043992800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000555000000000 ] - [ 0.0021160800000000, -0.0019312300000000, -0.0012828000000000 ] - [ -0.0012942000000000, -0.0007181500000000, -0.0000564900000000 ] - [ -0.0000301100000000, 0.0000241600000000, -0.0003663800000000 ] - [ 0.0000301100000000, -0.0000241600000000, -0.0003663800000000 ] - [ 0.0021156000000000, 0.0019162100000000, -0.0007877100000000 ] - [ -0.0012988100000000, 0.0007135800000000, 0.0004375200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004241100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004155100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2238282200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040935800000000 ] - [ 0.0000692600000000, -0.0001015500000000, 0.0002226400000000 ] - [ 0.0003161700000000, -0.0002024000000000, 0.0002532300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001627700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001620300000000 ] - [ -0.0000728200000000, -0.0001029700000000, 0.0002235500000000 ] - [ -0.0003146500000000, -0.0002026300000000, 0.0002534600000000 ] - [ 0.0000023300000000, -0.0000008700000000, 0.0001600900000000 ] - [ -0.0000023300000000, 0.0000008700000000, 0.0001600900000000 ] - [ 0.0000728200000000, 0.0001029700000000, 0.0002235500000000 ] - [ 0.0003146500000000, 0.0002026300000000, 0.0002534600000000 ] - [ -0.0000080000000000, 0.0005814300000000, -0.0017550200000000 ] - [ 0.0000080000000000, -0.0005814300000000, -0.0017550200000000 ] - [ -0.0000692600000000, 0.0001015500000000, 0.0002226400000000 ] - [ -0.0003161700000000, 0.0002024000000000, 0.0002532300000000 ] - [ -0.0000446600000000, -0.0000356800000000, 0.0000304500000000 ] - [ -0.0000497800000000, -0.0000466000000000, 0.0000450300000000 ] - [ -0.0000185200000000, -0.0053225400000000, -0.0084041500000000 ] - [ 0.0000185200000000, 0.0053225400000000, -0.0084041500000000 ] - [ 0.0000400800000000, -0.0000355000000000, 0.0000305400000000 ] - [ 0.0000533000000000, -0.0000469400000000, 0.0000449600000000 ] - [ 0.0000005000000000, 0.0000003900000000, 0.0000449700000000 ] - [ -0.0000005000000000, -0.0000003900000000, 0.0000449700000000 ] - [ -0.0000400800000000, 0.0000355000000000, 0.0000305400000000 ] - [ -0.0000533000000000, 0.0000469400000000, 0.0000449600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000619700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000451500000000 ] - [ 0.0000446600000000, 0.0000356800000000, 0.0000304500000000 ] - [ 0.0000497800000000, 0.0000466000000000, 0.0000450300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005611800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000331300000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001641200000000, 0.0002948400000000, -0.0000998700000000 ] - [ -0.0001901000000000, 0.0002466300000000, -0.0001149300000000 ] - [ 0.0107879200000000, -0.0133252100000000, -0.0128076900000000 ] - [ 0.0002834300000000, 0.0000974800000000, 0.0003641200000000 ] - [ -0.0000395600000000, 0.0006699900000000, -0.0001888700000000 ] - [ 0.0100002500000000, -0.0122446400000000, 0.0124776200000000 ] - [ -0.0000395600000000, -0.0006699900000000, 0.0001888700000000 ] - [ 0.0100002500000000, 0.0122446400000000, -0.0124776200000000 ] - [ -0.0001608000000000, -0.0002815900000000, 0.0001007600000000 ] - [ -0.0002086500000000, -0.0002405500000000, 0.0001813300000000 ] - [ 0.0002355400000000, 0.0002150300000000, 0.0001832500000000 ] - [ 0.0002164900000000, 0.0001900900000000, 0.0002372700000000 ] - [ 0.0001757700000000, -0.0002817000000000, -0.0000951900000000 ] - [ 0.0001835500000000, -0.0002670300000000, -0.0001060800000000 ] - [ 0.0107879200000000, 0.0133252100000000, 0.0128076900000000 ] - [ 0.0002834300000000, -0.0000974800000000, -0.0003641200000000 ] - [ -0.0001608000000000, 0.0002815900000000, -0.0001007600000000 ] - [ -0.0002086500000000, 0.0002405500000000, -0.0001813300000000 ] - [ 0.0001915300000000, -0.0002365400000000, 0.0001317000000000 ] - [ 0.0001818000000000, -0.0002651400000000, 0.0001052600000000 ] - [ -0.0002004200000000, 0.0002363300000000, 0.0001344800000000 ] - [ -0.0001789000000000, 0.0002447600000000, 0.0001277500000000 ] - [ -0.0002004200000000, -0.0002363300000000, -0.0001344800000000 ] - [ -0.0001789000000000, -0.0002447600000000, -0.0001277500000000 ] - [ -0.0001641200000000, -0.0002948400000000, 0.0000998700000000 ] - [ -0.0001901000000000, -0.0002466300000000, 0.0001149300000000 ] - [ 0.0001757700000000, 0.0002817000000000, 0.0000951900000000 ] - [ 0.0001835500000000, 0.0002670300000000, 0.0001060800000000 ] - [ 0.0002355400000000, -0.0002150300000000, -0.0001832500000000 ] - [ 0.0002164900000000, -0.0001900900000000, -0.0002372700000000 ] - [ 0.0001915300000000, 0.0002365400000000, -0.0001317000000000 ] - [ 0.0001818000000000, 0.0002651400000000, -0.0001052600000000 ] - [ -0.0001417300000000, 0.0003216800000000, 0.0000045100000000 ] - [ -0.0001247300000000, 0.0003001900000000, -0.0000450500000000 ] - [ 0.0001802400000000, -0.0002571500000000, 0.0001159400000000 ] - [ 0.0001807200000000, -0.0002610900000000, 0.0001124000000000 ] - [ -0.0001678500000000, 0.0002705600000000, 0.0001002700000000 ] - [ -0.0001735700000000, 0.0002680500000000, 0.0001026200000000 ] - [ -0.0001678500000000, -0.0002705600000000, -0.0001002700000000 ] - [ -0.0001735700000000, -0.0002680500000000, -0.0001026200000000 ] - [ -0.0001727400000000, -0.0002471300000000, 0.0001230300000000 ] - [ -0.0001838000000000, -0.0002340800000000, 0.0001319100000000 ] - [ 0.0001684100000000, 0.0002711200000000, 0.0001104000000000 ] - [ 0.0001940300000000, 0.0002169500000000, 0.0001313000000000 ] - [ 0.0001501000000000, -0.0002768100000000, -0.0000451700000000 ] - [ 0.0001977000000000, -0.0002307000000000, -0.0001309200000000 ] - [ 0.0001802400000000, 0.0002571500000000, -0.0001159400000000 ] - [ 0.0001807200000000, 0.0002610900000000, -0.0001124000000000 ] - [ -0.0001727400000000, 0.0002471300000000, -0.0001230300000000 ] - [ -0.0001838000000000, 0.0002340800000000, -0.0001319100000000 ] - [ 0.0001840300000000, -0.0001941900000000, 0.0001593400000000 ] - [ 0.0001810300000000, -0.0001783800000000, 0.0001503800000000 ] - [ -0.0001450900000000, 0.0003774700000000, 0.0000404300000000 ] - [ -0.0001404300000000, 0.0003623100000000, 0.0000302100000000 ] - [ -0.0001450900000000, -0.0003774700000000, -0.0000404300000000 ] - [ -0.0001404300000000, -0.0003623100000000, -0.0000302100000000 ] - [ -0.0001417300000000, -0.0003216800000000, -0.0000045100000000 ] - [ -0.0001247300000000, -0.0003001900000000, 0.0000450500000000 ] - [ 0.0001501000000000, 0.0002768100000000, 0.0000451700000000 ] - [ 0.0001977000000000, 0.0002307000000000, 0.0001309200000000 ] - [ 0.0001684100000000, -0.0002711200000000, -0.0001104000000000 ] - [ 0.0001940300000000, -0.0002169500000000, -0.0001313000000000 ] - [ 0.0001840300000000, 0.0001941900000000, -0.0001593400000000 ] - [ 0.0001810300000000, 0.0001783800000000, -0.0001503800000000 ] - [ 0.0000016600000000, -0.0000282900000000, -0.0002553400000000 ] - [ 0.0000085800000000, -0.0000383300000000, -0.0002552600000000 ] - [ -0.0000951200000000, -0.0002443200000000, 0.0000335200000000 ] - [ 0.0001151300000000, 0.0000907500000000, -0.0001646200000000 ] - [ 0.0000688600000000, -0.0001869900000000, 0.0004579800000000 ] - [ 0.0000683600000000, -0.0001876800000000, 0.0000541900000000 ] - [ 0.0001171700000000, -0.0000913300000000, 0.0003445900000000 ] - [ -0.0000974100000000, 0.0002328000000000, 0.0005386100000000 ] - [ 0.0000004100000000, -0.0000375900000000, -0.0002547700000000 ] - [ 0.0000110400000000, -0.0000512700000000, -0.0002547400000000 ] - [ 0.0000021800000000, 0.0000005100000000, -0.0002428000000000 ] - [ 0.0000042200000000, 0.0000000700000000, -0.0002394300000000 ] - [ -0.0000008000000000, -0.0000319400000000, 0.0002522500000000 ] - [ -0.0000012900000000, -0.0000324100000000, 0.0002578100000000 ] - [ 0.0000005600000000, 0.0000005300000000, 0.0002704900000000 ] - [ -0.0000000700000000, -0.0000009100000000, 0.0002660900000000 ] - [ 0.0000688600000000, 0.0001869900000000, -0.0004579800000000 ] - [ 0.0000683600000000, 0.0001876800000000, -0.0000541900000000 ] - [ 0.0000005600000000, -0.0000005300000000, -0.0002704900000000 ] - [ -0.0000000700000000, 0.0000009100000000, -0.0002660900000000 ] - [ 0.0000016600000000, 0.0000282900000000, 0.0002553400000000 ] - [ 0.0000085800000000, 0.0000383300000000, 0.0002552600000000 ] - [ 0.0000021800000000, -0.0000005100000000, 0.0002428000000000 ] - [ 0.0000042200000000, -0.0000000700000000, 0.0002394300000000 ] - [ -0.0000008000000000, 0.0000319400000000, -0.0002522500000000 ] - [ -0.0000012900000000, 0.0000324100000000, -0.0002578100000000 ] - [ 0.0001171700000000, 0.0000913300000000, -0.0003445900000000 ] - [ -0.0000974100000000, -0.0002328000000000, -0.0005386100000000 ] - [ 0.0000004100000000, 0.0000375900000000, 0.0002547700000000 ] - [ 0.0000110400000000, 0.0000512700000000, 0.0002547400000000 ] - [ -0.0000951200000000, 0.0002443200000000, -0.0000335200000000 ] - [ 0.0001151300000000, -0.0000907500000000, 0.0001646200000000 ] - [ -0.0000662400000000, 0.0000451900000000, -0.0000451800000000 ] - [ -0.0000071400000000, 0.0000219700000000, -0.0000508000000000 ] - [ 0.0263480000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0253189900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000662400000000, -0.0000451900000000, 0.0000451800000000 ] - [ -0.0000071400000000, -0.0000219700000000, 0.0000508000000000 ] - [ 0.0000061000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000239400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000084100000000, -0.0000209300000000, -0.0000500800000000 ] - [ -0.0000684400000000, -0.0000443000000000, -0.0000447200000000 ] - [ -0.0000167900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000116500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000084100000000, 0.0000209300000000, 0.0000500800000000 ] - [ -0.0000684400000000, 0.0000443000000000, 0.0000447200000000 ] - [ -0.0001574900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001902500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0955501600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013621600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000169200000000, 0.0000104000000000, -0.0000105300000000 ] - [ -0.0000024300000000, 0.0000047300000000, -0.0000096700000000 ] - [ 0.0000144600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000132900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000169200000000, -0.0000104000000000, 0.0000105300000000 ] - [ -0.0000024300000000, -0.0000047300000000, 0.0000096700000000 ] - [ 0.0000030700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000052200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000067700000000, -0.0000045500000000, -0.0000081900000000 ] - [ 0.0000193300000000, -0.0000100000000000, -0.0000098300000000 ] - [ 0.0000494000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000475500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000067700000000, 0.0000045500000000, 0.0000081900000000 ] - [ 0.0000193300000000, 0.0000100000000000, 0.0000098300000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001651000000000, 0.0002936400000000, -0.0001130000000000 ] - [ -0.0001927800000000, 0.0002322000000000, -0.0001142200000000 ] - [ -0.0099887800000000, 0.0164935400000000, 0.0127088200000000 ] - [ 0.0005006100000000, 0.0000787200000000, -0.0001963000000000 ] - [ 0.0001226000000000, 0.0005467000000000, 0.0004630400000000 ] - [ -0.0109339700000000, 0.0172077700000000, -0.0128463400000000 ] - [ -0.0005006100000000, 0.0000787200000000, 0.0001963000000000 ] - [ 0.0099887800000000, 0.0164935400000000, -0.0127088200000000 ] - [ -0.0001745600000000, -0.0002592500000000, 0.0001267600000000 ] - [ -0.0002040200000000, -0.0002317600000000, 0.0001892300000000 ] - [ 0.0002942900000000, 0.0001632000000000, 0.0002603400000000 ] - [ 0.0001320500000000, 0.0002153100000000, 0.0001972500000000 ] - [ 0.0001770000000000, -0.0002545600000000, -0.0001145400000000 ] - [ 0.0001803800000000, -0.0002660400000000, -0.0001024600000000 ] - [ 0.0109339700000000, 0.0172077700000000, 0.0128463400000000 ] - [ -0.0001226000000000, 0.0005467000000000, -0.0004630400000000 ] - [ -0.0002127100000000, 0.0002008400000000, -0.0001489900000000 ] - [ -0.0001788500000000, 0.0002306400000000, -0.0000851100000000 ] - [ 0.0001889600000000, -0.0002365500000000, 0.0001285500000000 ] - [ 0.0001861700000000, -0.0002356400000000, 0.0001305800000000 ] - [ -0.0001951600000000, 0.0002240800000000, 0.0001470800000000 ] - [ -0.0001965700000000, 0.0002249300000000, 0.0001467700000000 ] - [ -0.0001861700000000, -0.0002356400000000, -0.0001305800000000 ] - [ -0.0001889600000000, -0.0002365500000000, -0.0001285500000000 ] - [ -0.0002221900000000, -0.0001665700000000, 0.0001630200000000 ] - [ -0.0001899600000000, -0.0002302400000000, 0.0001596400000000 ] - [ 0.0002083600000000, 0.0002048100000000, 0.0001625500000000 ] - [ 0.0002042800000000, 0.0001965800000000, 0.0001710300000000 ] - [ 0.0000909300000000, -0.0002972800000000, -0.0000156400000000 ] - [ 0.0002524100000000, -0.0002474700000000, -0.0000762300000000 ] - [ 0.0001965700000000, 0.0002249300000000, -0.0001467700000000 ] - [ 0.0001951600000000, 0.0002240800000000, -0.0001470800000000 ] - [ -0.0001320500000000, 0.0002153100000000, -0.0001972500000000 ] - [ -0.0002942900000000, 0.0001632000000000, -0.0002603400000000 ] - [ 0.0001946200000000, -0.0002183600000000, 0.0001453400000000 ] - [ 0.0001965100000000, -0.0002165100000000, 0.0001470200000000 ] - [ -0.0001874800000000, 0.0002438200000000, 0.0001292500000000 ] - [ -0.0001870600000000, 0.0002448200000000, 0.0001284000000000 ] - [ -0.0001965100000000, -0.0002165100000000, -0.0001470200000000 ] - [ -0.0001946200000000, -0.0002183600000000, -0.0001453400000000 ] - [ -0.0001803800000000, -0.0002660400000000, 0.0001024600000000 ] - [ -0.0001770000000000, -0.0002545600000000, 0.0001145400000000 ] - [ 0.0001927800000000, 0.0002322000000000, 0.0001142200000000 ] - [ 0.0001651000000000, 0.0002936400000000, 0.0001130000000000 ] - [ 0.0002040200000000, -0.0002317600000000, -0.0001892300000000 ] - [ 0.0001745600000000, -0.0002592500000000, -0.0001267600000000 ] - [ 0.0001870600000000, 0.0002448200000000, -0.0001284000000000 ] - [ 0.0001874800000000, 0.0002438200000000, -0.0001292500000000 ] - [ -0.0002042800000000, 0.0001965800000000, -0.0001710300000000 ] - [ -0.0002083600000000, 0.0002048100000000, -0.0001625500000000 ] - [ 0.0001760600000000, -0.0003065900000000, 0.0000950500000000 ] - [ 0.0001410600000000, -0.0003376400000000, 0.0000289100000000 ] - [ -0.0002423100000000, 0.0001234800000000, 0.0002457900000000 ] - [ -0.0002089800000000, 0.0001536800000000, 0.0001820600000000 ] - [ -0.0001410600000000, -0.0003376400000000, -0.0000289100000000 ] - [ -0.0001760600000000, -0.0003065900000000, -0.0000950500000000 ] - [ -0.0002524100000000, -0.0002474700000000, 0.0000762300000000 ] - [ -0.0000909300000000, -0.0002972800000000, 0.0000156400000000 ] - [ 0.0001788500000000, 0.0002306400000000, 0.0000851100000000 ] - [ 0.0002127100000000, 0.0002008400000000, 0.0001489900000000 ] - [ 0.0001899600000000, -0.0002302400000000, -0.0001596400000000 ] - [ 0.0002221900000000, -0.0001665700000000, -0.0001630200000000 ] - [ 0.0002089800000000, 0.0001536800000000, -0.0001820600000000 ] - [ 0.0002423100000000, 0.0001234800000000, -0.0002457900000000 ] - [ -0.0000090200000000, -0.0000345300000000, -0.0002493800000000 ] - [ 0.0000118400000000, -0.0000316400000000, -0.0002494100000000 ] - [ -0.0004702800000000, 0.0007733000000000, -0.0007348100000000 ] - [ 0.0001287800000000, 0.0001847200000000, -0.0001367300000000 ] - [ 0.0000550300000000, -0.0002348400000000, 0.0006461300000000 ] - [ 0.0000545300000000, -0.0002357800000000, -0.0001475400000000 ] - [ -0.0001287800000000, 0.0001847200000000, 0.0001367300000000 ] - [ 0.0004702800000000, 0.0007733000000000, 0.0007348100000000 ] - [ -0.0000016200000000, 0.0000542100000000, -0.0002496800000000 ] - [ -0.0000042100000000, 0.0000519800000000, -0.0002494400000000 ] - [ 0.0000002400000000, 0.0000036500000000, -0.0002622000000000 ] - [ -0.0000004300000000, 0.0000036500000000, -0.0002650700000000 ] - [ 0.0000011000000000, 0.0000408000000000, 0.0002494200000000 ] - [ 0.0000012300000000, 0.0000404000000000, 0.0002493400000000 ] - [ 0.0000004300000000, 0.0000036500000000, 0.0002650700000000 ] - [ -0.0000002400000000, 0.0000036500000000, 0.0002622000000000 ] - [ -0.0000545300000000, -0.0002357800000000, 0.0001475400000000 ] - [ -0.0000550300000000, -0.0002348400000000, -0.0006461300000000 ] - [ -0.0000001600000000, 0.0000036200000000, -0.0002335500000000 ] - [ 0.0000004600000000, 0.0000036400000000, -0.0002366000000000 ] - [ 0.0000090200000000, -0.0000345300000000, 0.0002493800000000 ] - [ -0.0000118400000000, -0.0000316400000000, 0.0002494100000000 ] - [ -0.0000004600000000, 0.0000036400000000, 0.0002366000000000 ] - [ 0.0000001600000000, 0.0000036200000000, 0.0002335500000000 ] - [ -0.0000012300000000, 0.0000404000000000, -0.0002493400000000 ] - [ -0.0000011000000000, 0.0000408000000000, -0.0002494200000000 ] - [ 0.0001289300000000, 0.0001837800000000, -0.0003610500000000 ] - [ -0.0004813100000000, 0.0007908900000000, 0.0002478600000000 ] - [ 0.0000016200000000, 0.0000542100000000, 0.0002496800000000 ] - [ 0.0000042100000000, 0.0000519800000000, 0.0002494400000000 ] - [ 0.0004813100000000, 0.0007908900000000, -0.0002478600000000 ] - [ -0.0001289300000000, 0.0001837800000000, 0.0003610500000000 ] - [ -0.0000649400000000, 0.0000658700000000, -0.0000355400000000 ] - [ 0.0000027500000000, 0.0000172400000000, -0.0000477900000000 ] - [ -0.0000432600000000, -0.0078613700000000, -0.0053224000000000 ] - [ 0.0000432600000000, -0.0078613700000000, 0.0053224000000000 ] - [ 0.0000649500000000, 0.0000662400000000, -0.0000357600000000 ] - [ -0.0000032300000000, 0.0000162400000000, -0.0000467100000000 ] - [ -0.0000021100000000, 0.0000219500000000, 0.0000003200000000 ] - [ 0.0000021100000000, 0.0000219500000000, -0.0000003200000000 ] - [ -0.0000027500000000, 0.0000172400000000, 0.0000477900000000 ] - [ 0.0000649400000000, 0.0000658700000000, 0.0000355400000000 ] - [ 0.0000000000000000, -0.0000161500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000135900000000, 0.0000000000000000 ] - [ 0.0000032300000000, 0.0000162400000000, 0.0000467100000000 ] - [ -0.0000649500000000, 0.0000662400000000, 0.0000357600000000 ] - [ 0.0000000000000000, 0.0002877700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001086300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0559702700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000220200000000, 0.0000000000000000 ] - [ 0.0000084700000000, 0.0000163700000000, -0.0000161700000000 ] - [ 0.0000046800000000, 0.0000115000000000, -0.0000145500000000 ] - [ 0.0000000000000000, 0.0000081100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000081500000000, 0.0000000000000000 ] - [ -0.0000105900000000, 0.0000145400000000, -0.0000157000000000 ] - [ -0.0000046800000000, 0.0000115200000000, -0.0000143200000000 ] - [ 0.0000001600000000, 0.0000007200000000, 0.0000000700000000 ] - [ -0.0000001600000000, 0.0000007200000000, -0.0000000700000000 ] - [ -0.0000046800000000, 0.0000115000000000, 0.0000145500000000 ] - [ -0.0000084700000000, 0.0000163700000000, 0.0000161700000000 ] - [ -0.0000000800000000, 0.0000296800000000, -0.0000156300000000 ] - [ 0.0000000800000000, 0.0000296800000000, 0.0000156300000000 ] - [ 0.0000046800000000, 0.0000115200000000, 0.0000143200000000 ] - [ 0.0000105900000000, 0.0000145400000000, 0.0000157000000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002118100000000, 0.0002054000000000, -0.0001802500000000 ] - [ -0.0001997100000000, 0.0002148900000000, -0.0001718100000000 ] - [ -0.0096145700000000, 0.0125190900000000, 0.0168588500000000 ] - [ 0.0005381000000000, -0.0005480200000000, 0.0005512000000000 ] - [ -0.0005381000000000, 0.0005480200000000, 0.0005512000000000 ] - [ 0.0096145700000000, -0.0125190900000000, 0.0168588500000000 ] - [ 0.0001578900000000, 0.0000765600000000, 0.0002785700000000 ] - [ -0.0105401100000000, -0.0133886400000000, 0.0168386400000000 ] - [ -0.0002235600000000, -0.0001863800000000, 0.0002074600000000 ] - [ -0.0001713100000000, -0.0002293900000000, 0.0000918400000000 ] - [ 0.0001357100000000, 0.0003822300000000, -0.0000344300000000 ] - [ 0.0001907000000000, 0.0002610700000000, 0.0000762400000000 ] - [ 0.0001905700000000, -0.0001941300000000, -0.0001791700000000 ] - [ 0.0002104800000000, -0.0001955200000000, -0.0001812600000000 ] - [ 0.0105401100000000, 0.0133886400000000, 0.0168386400000000 ] - [ -0.0001578900000000, -0.0000765600000000, 0.0002785700000000 ] - [ -0.0001560000000000, 0.0002760500000000, -0.0000668500000000 ] - [ -0.0002120900000000, 0.0002322400000000, -0.0001854700000000 ] - [ 0.0001806800000000, -0.0002593900000000, 0.0000964800000000 ] - [ 0.0001803800000000, -0.0002582900000000, 0.0000990000000000 ] - [ -0.0001803800000000, 0.0002582900000000, 0.0000990000000000 ] - [ -0.0001806800000000, 0.0002593900000000, 0.0000964800000000 ] - [ -0.0002020400000000, -0.0002053800000000, -0.0001766900000000 ] - [ -0.0002043100000000, -0.0002057900000000, -0.0001763400000000 ] - [ -0.0001678800000000, -0.0002569500000000, 0.0000949400000000 ] - [ -0.0001834600000000, -0.0002464400000000, 0.0001049300000000 ] - [ 0.0001904000000000, 0.0002694700000000, 0.0000951600000000 ] - [ 0.0001710200000000, 0.0002647800000000, 0.0000960800000000 ] - [ 0.0002448900000000, -0.0000817400000000, -0.0003074800000000 ] - [ 0.0001906200000000, -0.0001989400000000, -0.0002014300000000 ] - [ 0.0002043100000000, 0.0002057900000000, -0.0001763400000000 ] - [ 0.0002020400000000, 0.0002053800000000, -0.0001766900000000 ] - [ -0.0001906200000000, 0.0001989400000000, -0.0002014300000000 ] - [ -0.0002448900000000, 0.0000817400000000, -0.0003074800000000 ] - [ 0.0001782300000000, -0.0002618800000000, 0.0000945300000000 ] - [ 0.0001811500000000, -0.0002588900000000, 0.0000973500000000 ] - [ -0.0001811500000000, 0.0002588900000000, 0.0000973500000000 ] - [ -0.0001782300000000, 0.0002618800000000, 0.0000945300000000 ] - [ -0.0002030600000000, -0.0002059300000000, -0.0001767800000000 ] - [ -0.0002016600000000, -0.0002084100000000, -0.0001740700000000 ] - [ -0.0001710200000000, -0.0002647800000000, 0.0000960800000000 ] - [ -0.0001904000000000, -0.0002694700000000, 0.0000951600000000 ] - [ 0.0001834600000000, 0.0002464400000000, 0.0001049300000000 ] - [ 0.0001678800000000, 0.0002569500000000, 0.0000949400000000 ] - [ 0.0002120900000000, -0.0002322400000000, -0.0001854700000000 ] - [ 0.0001560000000000, -0.0002760500000000, -0.0000668500000000 ] - [ 0.0002016600000000, 0.0002084100000000, -0.0001740700000000 ] - [ 0.0002030600000000, 0.0002059300000000, -0.0001767800000000 ] - [ -0.0002104800000000, 0.0001955200000000, -0.0001812600000000 ] - [ -0.0001905700000000, 0.0001941300000000, -0.0001791700000000 ] - [ 0.0001389700000000, -0.0002304900000000, 0.0002123500000000 ] - [ 0.0003395300000000, 0.0000790900000000, 0.0002999100000000 ] - [ -0.0003395300000000, -0.0000790900000000, 0.0002999100000000 ] - [ -0.0001389700000000, 0.0002304900000000, 0.0002123500000000 ] - [ -0.0000394900000000, -0.0005469800000000, 0.0000276800000000 ] - [ -0.0002394800000000, -0.0002371600000000, -0.0000587800000000 ] - [ -0.0001907000000000, -0.0002610700000000, 0.0000762400000000 ] - [ -0.0001357100000000, -0.0003822300000000, -0.0000344300000000 ] - [ 0.0001713100000000, 0.0002293900000000, 0.0000918400000000 ] - [ 0.0002235600000000, 0.0001863800000000, 0.0002074600000000 ] - [ 0.0001997100000000, -0.0002148900000000, -0.0001718100000000 ] - [ 0.0002118100000000, -0.0002054000000000, -0.0001802500000000 ] - [ 0.0002394800000000, 0.0002371600000000, -0.0000587800000000 ] - [ 0.0000394900000000, 0.0005469800000000, 0.0000276800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001849500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001936600000000 ] - [ 0.0004617900000000, -0.0004773800000000, -0.0004311400000000 ] - [ -0.0002272300000000, -0.0001471600000000, -0.0002148000000000 ] - [ 0.0001481200000000, -0.0000610600000000, 0.0004425400000000 ] - [ -0.0001481200000000, 0.0000610600000000, 0.0004425400000000 ] - [ -0.0002286000000000, 0.0001497000000000, 0.0002808400000000 ] - [ 0.0004585600000000, 0.0004730900000000, 0.0000634000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002787300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002872200000000 ] - [ 0.0000007000000000, 0.0000001600000000, -0.0001921200000000 ] - [ 0.0000001400000000, 0.0000002800000000, -0.0001944100000000 ] - [ -0.0000012600000000, -0.0000006100000000, 0.0003023600000000 ] - [ 0.0000012600000000, 0.0000006100000000, 0.0003023600000000 ] - [ -0.0000001200000000, 0.0000002200000000, 0.0003040800000000 ] - [ 0.0000003100000000, -0.0000003000000000, 0.0003064500000000 ] - [ -0.0001475500000000, -0.0000630800000000, -0.0000547300000000 ] - [ 0.0001475500000000, 0.0000630800000000, -0.0000547300000000 ] - [ -0.0000001400000000, -0.0000002800000000, -0.0001944100000000 ] - [ -0.0000007000000000, -0.0000001600000000, -0.0001921200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003139600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003052200000000 ] - [ -0.0000003100000000, 0.0000003000000000, 0.0003064500000000 ] - [ 0.0000001200000000, -0.0000002200000000, 0.0003040800000000 ] - [ 0.0000010900000000, -0.0000010000000000, -0.0001963400000000 ] - [ -0.0000010900000000, 0.0000010000000000, -0.0001963400000000 ] - [ 0.0002272300000000, 0.0001471600000000, -0.0002148000000000 ] - [ -0.0004617900000000, 0.0004773800000000, -0.0004311400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002213100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002124900000000 ] - [ -0.0004585600000000, -0.0004730900000000, 0.0000634000000000 ] - [ 0.0002286000000000, -0.0001497000000000, 0.0002808400000000 ] - [ 0.0001342400000000, -0.0000961800000000, 0.0000335500000000 ] - [ -0.0000085500000000, 0.0000036500000000, 0.0000482700000000 ] - [ -0.0000418000000000, -0.0059133700000000, -0.0084013300000000 ] - [ 0.0000418000000000, 0.0059133700000000, -0.0084013300000000 ] - [ -0.0001331100000000, -0.0000967000000000, 0.0000340800000000 ] - [ 0.0000063300000000, 0.0000035000000000, 0.0000487800000000 ] - [ -0.0000003700000000, 0.0000008600000000, 0.0000479500000000 ] - [ 0.0000003700000000, -0.0000008600000000, 0.0000479500000000 ] - [ -0.0000063300000000, -0.0000035000000000, 0.0000487800000000 ] - [ 0.0001331100000000, 0.0000967000000000, 0.0000340800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000656900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000492100000000 ] - [ 0.0000085500000000, -0.0000036500000000, 0.0000482700000000 ] - [ -0.0001342400000000, 0.0000961800000000, 0.0000335500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005578700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000363900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0522515000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000897800000000 ] - [ -0.0000082700000000, -0.0000157800000000, 0.0000101200000000 ] - [ -0.0000112600000000, -0.0000144900000000, 0.0000282500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000153400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000146600000000 ] - [ 0.0000108400000000, -0.0000157700000000, 0.0000102000000000 ] - [ 0.0000087900000000, -0.0000143700000000, 0.0000279700000000 ] - [ 0.0000000900000000, 0.0000000300000000, 0.0000156400000000 ] - [ -0.0000000900000000, -0.0000000300000000, 0.0000156400000000 ] - [ -0.0000087900000000, 0.0000143700000000, 0.0000279700000000 ] - [ -0.0000108400000000, 0.0000157700000000, 0.0000102000000000 ] - [ -0.0000013200000000, 0.0000156400000000, -0.0000550600000000 ] - [ 0.0000013200000000, -0.0000156400000000, -0.0000550600000000 ] - [ 0.0000112600000000, 0.0000144900000000, 0.0000282500000000 ] - [ 0.0000082700000000, 0.0000157800000000, 0.0000101200000000 ]