# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/95592fab-5ba4-4333-af1d-b379a7fde3d4/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 YScS3 / Pnma (62) / materials id 7792](https://mdr.nims.go.jp/datasets/b6ab51af-7bf1-48dd-ae01-0a45167e3e4e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.969034410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.377850949999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.270530610000000 ] # c points: - symbol: S # 1 coordinates: [ 0.046093030000000, 0.750000000000000, 0.145144860000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.953906970000000, 0.250000000000000, 0.854855140000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.546093030000000, 0.750000000000000, 0.354855140000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.453906970000000, 0.250000000000000, 0.645144860000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.317301740000000, 0.429704270000000, 0.171139520000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.682698260000000, 0.929704270000000, 0.828860480000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.817301740000000, 0.429704270000000, 0.328860480000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.182698260000000, 0.929704270000000, 0.671139520000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.182698260000000, 0.570295730000000, 0.671139520000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.817301740000000, 0.070295730000000, 0.328860480000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.682698260000000, 0.570295730000000, 0.828860480000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.317301740000000, 0.070295730000000, 0.171139520000000 ] mass: 32.065000 - symbol: Sc # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Sc # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Y # 17 coordinates: [ 0.105501510000000, 0.250000000000000, 0.457557000000000 ] mass: 88.905850 - symbol: Y # 18 coordinates: [ 0.894498490000000, 0.750000000000000, 0.542443000000000 ] mass: 88.905850 - symbol: Y # 19 coordinates: [ 0.605501510000000, 0.250000000000000, 0.042443000000000 ] mass: 88.905850 - symbol: Y # 20 coordinates: [ 0.394498490000000, 0.750000000000000, 0.957557000000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.143491901627732, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.106634239052392, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.159476137219590 ] # c*unit_cell: lattice: - [ 6.969034410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.377850949999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.270530610000000 ] # c points: - symbol: S # 1 coordinates: [ 0.046093030000000, 0.750000000000000, 0.145144860000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.953906970000000, 0.250000000000000, 0.854855140000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.546093030000000, 0.750000000000000, 0.354855140000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.453906970000000, 0.250000000000000, 0.645144860000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.317301740000000, 0.429704270000000, 0.171139520000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.682698260000000, 0.929704270000000, 0.828860480000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.817301740000000, 0.429704270000000, 0.328860480000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.182698260000000, 0.929704270000000, 0.671139520000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.182698260000000, 0.570295730000000, 0.671139520000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.817301740000000, 0.070295730000000, 0.328860480000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.682698260000000, 0.570295730000000, 0.828860480000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.317301740000000, 0.070295730000000, 0.171139520000000 ] mass: 32.065000 reduced_to: 12 - symbol: Sc # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 14 - symbol: Sc # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 15 - symbol: Sc # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 16 - symbol: Y # 17 coordinates: [ 0.105501510000000, 0.250000000000000, 0.457557000000000 ] mass: 88.905850 reduced_to: 17 - symbol: Y # 18 coordinates: [ 0.894498490000000, 0.750000000000000, 0.542443000000000 ] mass: 88.905850 reduced_to: 18 - symbol: Y # 19 coordinates: [ 0.605501510000000, 0.250000000000000, 0.042443000000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 20 coordinates: [ 0.394498490000000, 0.750000000000000, 0.957557000000000 ] mass: 88.905850 reduced_to: 20supercell: lattice: - [ 13.938068820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.377850949999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.541061220000000 ] # c points: - symbol: S # 1 coordinates: [ 0.023046515000000, 0.750000000000000, 0.072572430000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.523046515000000, 0.750000000000000, 0.072572430000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.023046515000000, 0.750000000000000, 0.572572430000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.523046515000000, 0.750000000000000, 0.572572430000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.476953485000000, 0.250000000000000, 0.427427570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.976953485000000, 0.250000000000000, 0.427427570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.476953485000000, 0.250000000000000, 0.927427570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.976953485000000, 0.250000000000000, 0.927427570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 9 coordinates: [ 0.273046515000000, 0.750000000000000, 0.177427570000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.773046515000000, 0.750000000000000, 0.177427570000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.273046515000000, 0.750000000000000, 0.677427570000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.773046515000000, 0.750000000000000, 0.677427570000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.226953485000000, 0.250000000000000, 0.322572430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.726953485000000, 0.250000000000000, 0.322572430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.226953485000000, 0.250000000000000, 0.822572430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.726953485000000, 0.250000000000000, 0.822572430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.158650870000000, 0.429704270000000, 0.085569760000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.658650870000000, 0.429704270000000, 0.085569760000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.158650870000000, 0.429704270000000, 0.585569760000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.658650870000000, 0.429704270000000, 0.585569760000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.341349130000000, 0.929704270000000, 0.414430240000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.841349130000000, 0.929704270000000, 0.414430240000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.341349130000000, 0.929704270000000, 0.914430240000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.841349130000000, 0.929704270000000, 0.914430240000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.408650870000000, 0.429704270000000, 0.164430240000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.908650870000000, 0.429704270000000, 0.164430240000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.408650870000000, 0.429704270000000, 0.664430240000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.908650870000000, 0.429704270000000, 0.664430240000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.091349130000000, 0.929704270000000, 0.335569760000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.591349130000000, 0.929704270000000, 0.335569760000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.091349130000000, 0.929704270000000, 0.835569760000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.591349130000000, 0.929704270000000, 0.835569760000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.091349130000000, 0.570295730000000, 0.335569760000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.591349130000000, 0.570295730000000, 0.335569760000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.091349130000000, 0.570295730000000, 0.835569760000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.591349130000000, 0.570295730000000, 0.835569760000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.408650870000000, 0.070295730000000, 0.164430240000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.908650870000000, 0.070295730000000, 0.164430240000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.408650870000000, 0.070295730000000, 0.664430240000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.908650870000000, 0.070295730000000, 0.664430240000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.341349130000000, 0.570295730000000, 0.414430240000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.841349130000000, 0.570295730000000, 0.414430240000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.341349130000000, 0.570295730000000, 0.914430240000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.841349130000000, 0.570295730000000, 0.914430240000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.158650870000000, 0.070295730000000, 0.085569760000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.658650870000000, 0.070295730000000, 0.085569760000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.158650870000000, 0.070295730000000, 0.585569760000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.658650870000000, 0.070295730000000, 0.585569760000000 ] mass: 32.065000 reduced_to: 45 - symbol: Sc # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 49 - symbol: Sc # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 49 - symbol: Sc # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 49 - symbol: Sc # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 49 - symbol: Sc # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 53 - symbol: Sc # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 53 - symbol: Sc # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 53 - symbol: Sc # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 53 - symbol: Sc # 57 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 57 - symbol: Sc # 58 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 57 - symbol: Sc # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 57 - symbol: Sc # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 57 - symbol: Sc # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 61 - symbol: Sc # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 61 - symbol: Sc # 63 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 61 - symbol: Sc # 64 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 61 - symbol: Y # 65 coordinates: [ 0.052750755000000, 0.250000000000000, 0.228778500000000 ] mass: 88.905850 reduced_to: 65 - symbol: Y # 66 coordinates: [ 0.552750755000000, 0.250000000000000, 0.228778500000000 ] mass: 88.905850 reduced_to: 65 - symbol: Y # 67 coordinates: [ 0.052750755000000, 0.250000000000000, 0.728778500000000 ] mass: 88.905850 reduced_to: 65 - symbol: Y # 68 coordinates: [ 0.552750755000000, 0.250000000000000, 0.728778500000000 ] mass: 88.905850 reduced_to: 65 - symbol: Y # 69 coordinates: [ 0.447249245000000, 0.750000000000000, 0.271221500000000 ] mass: 88.905850 reduced_to: 69 - symbol: Y # 70 coordinates: [ 0.947249245000000, 0.750000000000000, 0.271221500000000 ] mass: 88.905850 reduced_to: 69 - symbol: Y # 71 coordinates: [ 0.447249245000000, 0.750000000000000, 0.771221500000000 ] mass: 88.905850 reduced_to: 69 - symbol: Y # 72 coordinates: [ 0.947249245000000, 0.750000000000000, 0.771221500000000 ] mass: 88.905850 reduced_to: 69 - symbol: Y # 73 coordinates: [ 0.302750755000000, 0.250000000000000, 0.021221500000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 74 coordinates: [ 0.802750755000000, 0.250000000000000, 0.021221500000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 75 coordinates: [ 0.302750755000000, 0.250000000000000, 0.521221500000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 76 coordinates: [ 0.802750755000000, 0.250000000000000, 0.521221500000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 77 coordinates: [ 0.197249245000000, 0.750000000000000, 0.478778500000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 78 coordinates: [ 0.697249245000000, 0.750000000000000, 0.478778500000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 79 coordinates: [ 0.197249245000000, 0.750000000000000, 0.978778500000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 80 coordinates: [ 0.697249245000000, 0.750000000000000, 0.978778500000000 ] mass: 88.905850 reduced_to: 77born_effective_charge:- # 1 (S) - [ -2.253437060000000, 0.000000000000000, 0.850314200000000 ] - [ 0.000000000000000, -3.646806360000000, 0.000000000000000 ] - [ 0.585468790000000, 0.000000000000000, -2.651343220000000 ]- # 2 (S) - [ -2.253437060000000, 0.000000000000000, 0.850314200000000 ] - [ 0.000000000000000, -3.646806360000000, 0.000000000000000 ] - [ 0.585468790000000, 0.000000000000000, -2.651343220000000 ]- # 3 (S) - [ -2.253437060000000, 0.000000000000000, -0.850314200000000 ] - [ 0.000000000000000, -3.646806360000000, 0.000000000000000 ] - [ -0.585468790000000, 0.000000000000000, -2.651343220000000 ]- # 4 (S) - [ -2.253437060000000, 0.000000000000000, -0.850314200000000 ] - [ 0.000000000000000, -3.646806360000000, 0.000000000000000 ] - [ -0.585468790000000, 0.000000000000000, -2.651343220000000 ]- # 5 (S) - [ -3.489241010000000, 0.232332930000000, -0.686155940000000 ] - [ 0.244673160000000, -2.153169620000000, 0.160967860000000 ] - [ -0.563254790000000, 0.166153680000000, -2.694148640000000 ]- # 6 (S) - [ -3.489241010000000, -0.232332930000000, -0.686155940000000 ] - [ -0.244673160000000, -2.153169620000000, -0.160967860000000 ] - [ -0.563254790000000, -0.166153680000000, -2.694148640000000 ]- # 7 (S) - [ -3.489241010000000, 0.232332930000000, 0.686155940000000 ] - [ 0.244673160000000, -2.153169620000000, -0.160967860000000 ] - [ 0.563254790000000, -0.166153680000000, -2.694148640000000 ]- # 8 (S) - [ -3.489241010000000, -0.232332930000000, 0.686155940000000 ] - [ -0.244673160000000, -2.153169620000000, 0.160967860000000 ] - [ 0.563254790000000, 0.166153680000000, -2.694148640000000 ]- # 9 (S) - [ -3.489241010000000, 0.232332930000000, 0.686155940000000 ] - [ 0.244673160000000, -2.153169620000000, -0.160967860000000 ] - [ 0.563254790000000, -0.166153680000000, -2.694148640000000 ]- # 10 (S) - [ -3.489241010000000, -0.232332930000000, 0.686155940000000 ] - [ -0.244673160000000, -2.153169620000000, 0.160967860000000 ] - [ 0.563254790000000, 0.166153680000000, -2.694148640000000 ]- # 11 (S) - [ -3.489241010000000, 0.232332930000000, -0.686155940000000 ] - [ 0.244673160000000, -2.153169620000000, 0.160967860000000 ] - [ -0.563254790000000, 0.166153680000000, -2.694148640000000 ]- # 12 (S) - [ -3.489241010000000, -0.232332930000000, -0.686155940000000 ] - [ -0.244673160000000, -2.153169620000000, -0.160967860000000 ] - [ -0.563254790000000, -0.166153680000000, -2.694148640000000 ]- # 13 (Sc) - [ 4.769203790000000, 0.136951020000000, -0.141352470000000 ] - [ 0.039188990000000, 4.321718070000000, 0.163735200000000 ] - [ 0.606654930000000, -0.454759720000000, 4.083432120000000 ]- # 14 (Sc) - [ 4.769203790000000, -0.136951020000000, -0.141352470000000 ] - [ -0.039188990000000, 4.321718070000000, -0.163735200000000 ] - [ 0.606654930000000, 0.454759720000000, 4.083432120000000 ]- # 15 (Sc) - [ 4.769203790000000, 0.136951020000000, 0.141352470000000 ] - [ 0.039188990000000, 4.321718070000000, -0.163735200000000 ] - [ -0.606654930000000, 0.454759720000000, 4.083432120000000 ]- # 16 (Sc) - [ 4.769203790000000, -0.136951020000000, 0.141352470000000 ] - [ -0.039188990000000, 4.321718070000000, 0.163735200000000 ] - [ -0.606654930000000, -0.454759720000000, 4.083432120000000 ]- # 17 (Y) - [ 4.462715300000000, 0.000000000000000, 0.021719590000000 ] - [ 0.000000000000000, 3.631427540000000, 0.000000000000000 ] - [ 0.161550620000000, 0.000000000000000, 3.956208380000000 ]- # 18 (Y) - [ 4.462715300000000, 0.000000000000000, 0.021719590000000 ] - [ 0.000000000000000, 3.631427540000000, 0.000000000000000 ] - [ 0.161550620000000, 0.000000000000000, 3.956208380000000 ]- # 19 (Y) - [ 4.462715300000000, 0.000000000000000, -0.021719590000000 ] - [ 0.000000000000000, 3.631427540000000, 0.000000000000000 ] - [ -0.161550620000000, 0.000000000000000, 3.956208380000000 ]- # 20 (Y) - [ 4.462715300000000, 0.000000000000000, -0.021719590000000 ] - [ 0.000000000000000, 3.631427540000000, 0.000000000000000 ] - [ -0.161550620000000, 0.000000000000000, 3.956208380000000 ]dielectric_constant: - [ 9.233667060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.896463280000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.345063750000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0614494400000000, 0.0000000000000000, 0.0309058400000000 ] - [ -0.0038687400000000, 0.0000000000000000, 0.0016276700000000 ] - [ -0.0050802800000000, 0.0000000000000000, 0.0017022300000000 ] - [ -0.0042696900000000, 0.0000000000000000, 0.0013870700000000 ] - [ 0.0051847300000000, 0.0000000000000000, -0.0020012000000000 ] - [ 0.0043841700000000, 0.0000000000000000, -0.0017293200000000 ] - [ 0.0055137100000000, 0.0000000000000000, -0.0019716500000000 ] - [ 0.0052050200000000, 0.0000000000000000, -0.0005784200000000 ] - [ -0.0011606600000000, 0.0000000000000000, 0.0018932800000000 ] - [ -0.0012151200000000, 0.0000000000000000, -0.0026479800000000 ] - [ -0.0047068200000000, 0.0000000000000000, -0.0022174400000000 ] - [ -0.0047039600000000, 0.0000000000000000, -0.0017127300000000 ] - [ 0.0045342900000000, 0.0000000000000000, 0.0020944500000000 ] - [ 0.0053766700000000, 0.0000000000000000, 0.0015271500000000 ] - [ 0.0045336300000000, 0.0000000000000000, 0.0014898300000000 ] - [ 0.0053772800000000, 0.0000000000000000, 0.0022158400000000 ] - [ 0.0062592200000000, -0.0102117900000000, -0.0096577300000000 ] - [ 0.0064568600000000, -0.0070275400000000, -0.0102084800000000 ] - [ 0.0051930300000000, -0.0071058000000000, -0.0112024900000000 ] - [ 0.0061191100000000, -0.0069095500000000, -0.0103116500000000 ] - [ -0.0051723400000000, -0.0068326400000000, 0.0109603200000000 ] - [ -0.0050443700000000, -0.0078021100000000, 0.0096917900000000 ] - [ -0.0025587000000000, -0.0045732700000000, 0.0096468800000000 ] - [ -0.0028663300000000, -0.0084065900000000, 0.0130950300000000 ] - [ 0.0060951900000000, -0.0071279700000000, 0.0106751600000000 ] - [ 0.0064253900000000, -0.0042204900000000, 0.0097006000000000 ] - [ 0.0061145400000000, -0.0071218500000000, 0.0101305100000000 ] - [ 0.0049583100000000, -0.0069216800000000, 0.0105237900000000 ] - [ -0.0069223100000000, -0.0073965100000000, -0.0102671700000000 ] - [ -0.0044218900000000, -0.0068813900000000, -0.0108873200000000 ] - [ -0.0065852700000000, -0.0044073300000000, -0.0130540000000000 ] - [ -0.0045323400000000, -0.0069490900000000, -0.0106819400000000 ] - [ -0.0069223100000000, 0.0073965100000000, -0.0102671700000000 ] - [ -0.0044218900000000, 0.0068813900000000, -0.0108873200000000 ] - [ -0.0065852700000000, 0.0044073300000000, -0.0130540000000000 ] - [ -0.0045323400000000, 0.0069490900000000, -0.0106819400000000 ] - [ 0.0060951900000000, 0.0071279700000000, 0.0106751600000000 ] - [ 0.0064253900000000, 0.0042204900000000, 0.0097006000000000 ] - [ 0.0061145400000000, 0.0071218500000000, 0.0101305100000000 ] - [ 0.0049583100000000, 0.0069216800000000, 0.0105237900000000 ] - [ -0.0051723400000000, 0.0068326400000000, 0.0109603200000000 ] - [ -0.0050443700000000, 0.0078021100000000, 0.0096917900000000 ] - [ -0.0025587000000000, 0.0045732700000000, 0.0096468800000000 ] - [ -0.0028663300000000, 0.0084065900000000, 0.0130950300000000 ] - [ 0.0062592200000000, 0.0102117900000000, -0.0096577300000000 ] - [ 0.0064568600000000, 0.0070275400000000, -0.0102084800000000 ] - [ 0.0051930300000000, 0.0071058000000000, -0.0112024900000000 ] - [ 0.0061191100000000, 0.0069095500000000, -0.0103116500000000 ] - [ 0.0042391800000000, 0.0034082400000000, -0.0005276100000000 ] - [ -0.0018771500000000, 0.0000952200000000, -0.0005287300000000 ] - [ 0.0010329600000000, -0.0000623400000000, 0.0002806700000000 ] - [ -0.0009596500000000, -0.0000265000000000, 0.0002577500000000 ] - [ 0.0042391800000000, -0.0034082400000000, -0.0005276100000000 ] - [ -0.0018771500000000, -0.0000952200000000, -0.0005287300000000 ] - [ 0.0010329600000000, 0.0000623400000000, 0.0002806700000000 ] - [ -0.0009596500000000, 0.0000265000000000, 0.0002577500000000 ] - [ 0.0003458900000000, 0.0006644200000000, -0.0014136700000000 ] - [ -0.0016938000000000, -0.0009671800000000, 0.0006117900000000 ] - [ -0.0004058100000000, 0.0004297900000000, 0.0013832900000000 ] - [ -0.0006519400000000, -0.0000946400000000, -0.0009945000000000 ] - [ 0.0003458900000000, -0.0006644200000000, -0.0014136700000000 ] - [ -0.0016938000000000, 0.0009671800000000, 0.0006117900000000 ] - [ -0.0004058100000000, -0.0004297900000000, 0.0013832900000000 ] - [ -0.0006519400000000, 0.0000946400000000, -0.0009945000000000 ] - [ -0.0096798200000000, 0.0000000000000000, -0.0084778100000000 ] - [ -0.0137322100000000, 0.0000000000000000, -0.0082186000000000 ] - [ -0.0111846600000000, 0.0000000000000000, -0.0080144500000000 ] - [ -0.0135998000000000, 0.0000000000000000, -0.0077589700000000 ] - [ 0.0108206200000000, 0.0000000000000000, 0.0074444000000000 ] - [ 0.0181989300000000, 0.0000000000000000, -0.0025725800000000 ] - [ 0.0112971200000000, 0.0000000000000000, 0.0087180000000000 ] - [ 0.0143454800000000, 0.0000000000000000, 0.0068943700000000 ] - [ -0.0135944300000000, 0.0000000000000000, 0.0079814600000000 ] - [ -0.0135946100000000, 0.0000000000000000, 0.0075709500000000 ] - [ -0.0128196900000000, 0.0000000000000000, 0.0079793400000000 ] - [ -0.0123772700000000, 0.0000000000000000, 0.0085148500000000 ] - [ 0.0131553500000000, 0.0000000000000000, -0.0079270500000000 ] - [ 0.0116810200000000, 0.0000000000000000, -0.0074828500000000 ] - [ 0.0374831000000000, 0.0000000000000000, -0.0228516500000000 ] - [ 0.0108504900000000, 0.0000000000000000, -0.0082285900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0507087600000000, 0.0000000000000000, -0.0268548400000000 ] - [ -0.0055880500000000, 0.0000000000000000, 0.0019123300000000 ] - [ -0.0043868300000000, 0.0000000000000000, 0.0018457700000000 ] - [ -0.0051919300000000, 0.0000000000000000, 0.0021553200000000 ] - [ 0.0042811300000000, 0.0000000000000000, -0.0015451000000000 ] - [ 0.0050791100000000, 0.0000000000000000, -0.0018177300000000 ] - [ 0.0039535300000000, 0.0000000000000000, -0.0015728700000000 ] - [ 0.0042630400000000, 0.0000000000000000, -0.0029484300000000 ] - [ -0.0082412700000000, 0.0000000000000000, -0.0053746800000000 ] - [ -0.0082952000000000, 0.0000000000000000, -0.0008650900000000 ] - [ -0.0047630200000000, 0.0000000000000000, -0.0013257800000000 ] - [ -0.0047598300000000, 0.0000000000000000, -0.0018225600000000 ] - [ 0.0049299500000000, 0.0000000000000000, 0.0014387500000000 ] - [ 0.0040954400000000, 0.0000000000000000, 0.0020101000000000 ] - [ 0.0049299100000000, 0.0000000000000000, 0.0020453500000000 ] - [ 0.0040962000000000, 0.0000000000000000, 0.0013257800000000 ] - [ 0.0047727000000000, -0.0037534100000000, -0.0113961000000000 ] - [ 0.0045967900000000, -0.0069146900000000, -0.0108493900000000 ] - [ 0.0058466500000000, -0.0068389200000000, -0.0098609000000000 ] - [ 0.0049283300000000, -0.0070349500000000, -0.0107490800000000 ] - [ -0.0058751500000000, -0.0071075800000000, 0.0100974700000000 ] - [ -0.0059978000000000, -0.0061473700000000, 0.0113581800000000 ] - [ -0.0084493400000000, -0.0093407900000000, 0.0114040400000000 ] - [ -0.0081865900000000, -0.0055172700000000, 0.0079460100000000 ] - [ 0.0049354100000000, -0.0068185200000000, 0.0103926900000000 ] - [ 0.0046185300000000, -0.0097241400000000, 0.0113658800000000 ] - [ 0.0049186300000000, -0.0068244900000000, 0.0109354200000000 ] - [ 0.0060749000000000, -0.0070240000000000, 0.0105436900000000 ] - [ -0.0041158200000000, -0.0065493400000000, -0.0108091000000000 ] - [ -0.0066046400000000, -0.0070595000000000, -0.0101813900000000 ] - [ -0.0044775000000000, -0.0095237500000000, -0.0080155300000000 ] - [ -0.0064939200000000, -0.0069953600000000, -0.0103856600000000 ] - [ -0.0041158200000000, 0.0065493400000000, -0.0108091000000000 ] - [ -0.0066046400000000, 0.0070595000000000, -0.0101813900000000 ] - [ -0.0044775000000000, 0.0095237500000000, -0.0080155300000000 ] - [ -0.0064939200000000, 0.0069953600000000, -0.0103856600000000 ] - [ 0.0049354100000000, 0.0068185200000000, 0.0103926900000000 ] - [ 0.0046185300000000, 0.0097241400000000, 0.0113658800000000 ] - [ 0.0049186300000000, 0.0068244900000000, 0.0109354200000000 ] - [ 0.0060749000000000, 0.0070240000000000, 0.0105436900000000 ] - [ -0.0058751500000000, 0.0071075800000000, 0.0100974700000000 ] - [ -0.0059978000000000, 0.0061473700000000, 0.0113581800000000 ] - [ -0.0084493400000000, 0.0093407900000000, 0.0114040400000000 ] - [ -0.0081865900000000, 0.0055172700000000, 0.0079460100000000 ] - [ 0.0047727000000000, 0.0037534100000000, -0.0113961000000000 ] - [ 0.0045967900000000, 0.0069146900000000, -0.0108493900000000 ] - [ 0.0058466500000000, 0.0068389200000000, -0.0098609000000000 ] - [ 0.0049283300000000, 0.0070349500000000, -0.0107490800000000 ] - [ -0.0041744000000000, -0.0033104900000000, 0.0005620600000000 ] - [ 0.0018628200000000, -0.0000963300000000, 0.0005268300000000 ] - [ -0.0010310000000000, 0.0000610700000000, -0.0002741100000000 ] - [ 0.0009570500000000, 0.0000221500000000, -0.0002602200000000 ] - [ -0.0041744000000000, 0.0033104900000000, 0.0005620600000000 ] - [ 0.0018628200000000, 0.0000963300000000, 0.0005268300000000 ] - [ -0.0010310000000000, -0.0000610700000000, -0.0002741100000000 ] - [ 0.0009570500000000, -0.0000221500000000, -0.0002602200000000 ] - [ -0.0003296300000000, -0.0006415100000000, 0.0014156700000000 ] - [ 0.0016742100000000, 0.0009683700000000, -0.0006125400000000 ] - [ 0.0004097300000000, -0.0004201800000000, -0.0013606600000000 ] - [ 0.0006531900000000, 0.0000928700000000, 0.0009880600000000 ] - [ -0.0003296300000000, 0.0006415100000000, 0.0014156700000000 ] - [ 0.0016742100000000, -0.0009683700000000, -0.0006125400000000 ] - [ 0.0004097300000000, 0.0004201800000000, -0.0013606600000000 ] - [ 0.0006531900000000, -0.0000928700000000, 0.0009880600000000 ] - [ -0.0153857700000000, 0.0000000000000000, -0.0074871200000000 ] - [ -0.0113489200000000, 0.0000000000000000, -0.0077470800000000 ] - [ -0.0138827200000000, 0.0000000000000000, -0.0079621200000000 ] - [ -0.0114829300000000, 0.0000000000000000, -0.0082080300000000 ] - [ 0.0142458400000000, 0.0000000000000000, 0.0085183900000000 ] - [ 0.0069093900000000, 0.0000000000000000, 0.0187239200000000 ] - [ 0.0137714500000000, 0.0000000000000000, 0.0072563500000000 ] - [ 0.0107349200000000, 0.0000000000000000, 0.0090367700000000 ] - [ -0.0114745300000000, 0.0000000000000000, 0.0079824000000000 ] - [ -0.0115011000000000, 0.0000000000000000, 0.0083980700000000 ] - [ -0.0122551900000000, 0.0000000000000000, 0.0079925800000000 ] - [ -0.0127053800000000, 0.0000000000000000, 0.0074555200000000 ] - [ 0.0119311800000000, 0.0000000000000000, -0.0080443500000000 ] - [ 0.0133904000000000, 0.0000000000000000, -0.0084913500000000 ] - [ -0.0112858000000000, 0.0000000000000000, 0.0061512200000000 ] - [ 0.0142019100000000, 0.0000000000000000, -0.0077441500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0044927500000000, -0.0953479600000000, 0.0025261400000000 ] - [ -0.0047331800000000, -0.0001705000000000, 0.0017788500000000 ] - [ -0.0047310600000000, -0.0003383300000000, 0.0017749800000000 ] - [ -0.0047314800000000, -0.0001231400000000, 0.0017764700000000 ] - [ 0.0047315000000000, 0.0001791400000000, -0.0017770400000000 ] - [ 0.0047318700000000, 0.0003218500000000, -0.0017763900000000 ] - [ 0.0047333300000000, -0.0000530100000000, -0.0017784400000000 ] - [ 0.0047256300000000, 0.0154624600000000, -0.0017846200000000 ] - [ -0.0047508500000000, -0.0005273200000000, -0.0017943000000000 ] - [ -0.0047136300000000, -0.0005264900000000, -0.0017791500000000 ] - [ -0.0047316700000000, -0.0004157100000000, -0.0017785800000000 ] - [ -0.0047321900000000, -0.0004168500000000, -0.0017803800000000 ] - [ 0.0047329100000000, 0.0006523900000000, 0.0017809000000000 ] - [ 0.0047311200000000, 0.0006761200000000, 0.0017805800000000 ] - [ 0.0047323700000000, 0.0006518000000000, 0.0017747300000000 ] - [ 0.0047293600000000, 0.0006770600000000, 0.0017728900000000 ] - [ -0.0008655700000000, -0.0001428700000000, -0.0129041800000000 ] - [ 0.0058245800000000, -0.0068878700000000, -0.0104415200000000 ] - [ 0.0053101000000000, -0.0066674500000000, -0.0102503800000000 ] - [ 0.0056649600000000, -0.0068512400000000, -0.0102683400000000 ] - [ -0.0053233900000000, -0.0071374400000000, 0.0108180200000000 ] - [ -0.0054156400000000, -0.0076826600000000, 0.0106463800000000 ] - [ -0.0056971500000000, -0.0076280900000000, 0.0105427400000000 ] - [ -0.0093235400000000, -0.0063932100000000, 0.0077183400000000 ] - [ 0.0051796100000000, -0.0068631000000000, 0.0105735300000000 ] - [ 0.0102153500000000, -0.0012652400000000, 0.0077079000000000 ] - [ 0.0053115900000000, -0.0068800900000000, 0.0106604100000000 ] - [ 0.0055310600000000, -0.0067916900000000, 0.0105722300000000 ] - [ -0.0054698600000000, -0.0069735300000000, -0.0093033500000000 ] - [ -0.0057095300000000, -0.0070656200000000, -0.0104037200000000 ] - [ -0.0029784000000000, -0.0059856500000000, -0.0152079000000000 ] - [ -0.0057873500000000, -0.0070971900000000, -0.0105025800000000 ] - [ -0.0055848200000000, 0.0069926600000000, -0.0117738400000000 ] - [ -0.0053365100000000, 0.0068920300000000, -0.0106627100000000 ] - [ -0.0080497100000000, 0.0079976300000000, -0.0058704900000000 ] - [ -0.0052615800000000, 0.0068557800000000, -0.0105611200000000 ] - [ 0.0058658500000000, 0.0070864300000000, 0.0104935000000000 ] - [ 0.0007729000000000, 0.0127308700000000, 0.0134071400000000 ] - [ 0.0057323600000000, 0.0070713200000000, 0.0104045100000000 ] - [ 0.0055169600000000, 0.0071602400000000, 0.0104869700000000 ] - [ -0.0057222500000000, 0.0068191700000000, 0.0102491900000000 ] - [ -0.0056185000000000, 0.0062882700000000, 0.0104146300000000 ] - [ -0.0053643300000000, 0.0063430800000000, 0.0105268400000000 ] - [ -0.0017466100000000, 0.0075771300000000, 0.0133321300000000 ] - [ 0.0119935700000000, 0.0138736400000000, -0.0081333300000000 ] - [ 0.0052138300000000, 0.0070607600000000, -0.0106247400000000 ] - [ 0.0057337900000000, 0.0072825400000000, -0.0108188400000000 ] - [ 0.0053801400000000, 0.0071014800000000, -0.0108032000000000 ] - [ 0.0019892800000000, 0.0218264800000000, 0.0083566500000000 ] - [ -0.0000991400000000, 0.0000427000000000, -0.0001545400000000 ] - [ -0.0004369000000000, -0.0001220300000000, 0.0003618100000000 ] - [ 0.0000394000000000, -0.0000246100000000, 0.0000204000000000 ] - [ -0.0022226600000000, 0.0233535100000000, -0.0090804400000000 ] - [ 0.0001099200000000, 0.0000501900000000, 0.0001593700000000 ] - [ 0.0004288000000000, -0.0001166400000000, -0.0003482500000000 ] - [ -0.0000362700000000, -0.0000218900000000, -0.0000187200000000 ] - [ 0.0010860800000000, 0.0009021400000000, 0.0016689900000000 ] - [ -0.0019605200000000, 0.0006321600000000, 0.0010909200000000 ] - [ 0.0016233400000000, -0.0004224000000000, -0.0005518500000000 ] - [ -0.0006855700000000, -0.0003162200000000, -0.0011520800000000 ] - [ -0.0010852900000000, 0.0009326700000000, -0.0016836100000000 ] - [ 0.0019782800000000, 0.0006568700000000, -0.0011051900000000 ] - [ -0.0016291100000000, -0.0004229100000000, 0.0005563900000000 ] - [ 0.0006925200000000, -0.0003137900000000, 0.0011589800000000 ] - [ -0.0125505700000000, -0.0027932500000000, -0.0079915800000000 ] - [ -0.0125453800000000, -0.0003929800000000, -0.0079799700000000 ] - [ -0.0125539900000000, -0.0010108800000000, -0.0079686400000000 ] - [ -0.0125447300000000, -0.0001779400000000, -0.0079780900000000 ] - [ 0.0125516400000000, 0.0002678200000000, 0.0079806100000000 ] - [ 0.0125411500000000, 0.0041203100000000, 0.0079668300000000 ] - [ 0.0125490500000000, 0.0002565700000000, 0.0079765700000000 ] - [ 0.0125418000000000, 0.0019216200000000, 0.0079727100000000 ] - [ -0.0125573900000000, -0.0014106200000000, 0.0079853200000000 ] - [ -0.0125314600000000, -0.0020853300000000, 0.0079789900000000 ] - [ -0.0125473600000000, -0.0003473500000000, 0.0079789200000000 ] - [ -0.0125484900000000, -0.0001052100000000, 0.0079806500000000 ] - [ 0.0125499300000000, 0.0007430400000000, -0.0079738300000000 ] - [ 0.0125452600000000, 0.0002007600000000, -0.0079752400000000 ] - [ 0.0125347300000000, 0.0052843900000000, -0.0079853000000000 ] - [ 0.0125504100000000, 0.0013712500000000, -0.0079876800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0243200600000000, 0.0000000000000000, -0.0667855200000000 ] - [ -0.0048730700000000, 0.0000000000000000, 0.0011338800000000 ] - [ -0.0047994500000000, 0.0000000000000000, 0.0029918500000000 ] - [ -0.0051156000000000, 0.0000000000000000, 0.0023100500000000 ] - [ 0.0045017400000000, 0.0000000000000000, -0.0013556800000000 ] - [ 0.0047740900000000, 0.0000000000000000, -0.0015040400000000 ] - [ 0.0045273900000000, 0.0000000000000000, -0.0019882900000000 ] - [ 0.0059207700000000, 0.0000000000000000, -0.0001389900000000 ] - [ -0.0038487400000000, 0.0000000000000000, -0.0023083300000000 ] - [ -0.0083822300000000, 0.0000000000000000, -0.0023026500000000 ] - [ -0.0047875000000000, 0.0000000000000000, -0.0010172500000000 ] - [ -0.0042868300000000, 0.0000000000000000, -0.0010169300000000 ] - [ 0.0050104100000000, 0.0000000000000000, 0.0017481000000000 ] - [ 0.0042863100000000, 0.0000000000000000, 0.0018286700000000 ] - [ 0.0044060200000000, 0.0000000000000000, 0.0017587100000000 ] - [ 0.0049749100000000, 0.0000000000000000, 0.0018305800000000 ] - [ 0.0053640800000000, -0.0069151500000000, -0.0121103100000000 ] - [ 0.0050211300000000, -0.0070223400000000, -0.0112651400000000 ] - [ 0.0057536800000000, -0.0069938000000000, -0.0087278700000000 ] - [ 0.0054165500000000, -0.0069749900000000, -0.0099128300000000 ] - [ -0.0053452100000000, -0.0069062500000000, 0.0106752300000000 ] - [ -0.0072676200000000, -0.0046922200000000, 0.0123503000000000 ] - [ -0.0071908900000000, -0.0082199600000000, 0.0106884700000000 ] - [ -0.0021090800000000, -0.0083401900000000, 0.0117884200000000 ] - [ 0.0055766900000000, -0.0070346100000000, 0.0101222500000000 ] - [ 0.0044572600000000, -0.0096721200000000, 0.0088197400000000 ] - [ 0.0048186600000000, -0.0068294100000000, 0.0112218500000000 ] - [ 0.0056805000000000, -0.0070949600000000, 0.0116855100000000 ] - [ -0.0034413000000000, -0.0051131000000000, -0.0078500500000000 ] - [ -0.0062190100000000, -0.0068418800000000, -0.0102474400000000 ] - [ -0.0090510500000000, -0.0116554600000000, -0.0044151600000000 ] - [ -0.0054780900000000, -0.0068989900000000, -0.0105937100000000 ] - [ -0.0034413000000000, 0.0051131000000000, -0.0078500500000000 ] - [ -0.0062190100000000, 0.0068418800000000, -0.0102474400000000 ] - [ -0.0090510500000000, 0.0116554600000000, -0.0044151600000000 ] - [ -0.0054780900000000, 0.0068989900000000, -0.0105937100000000 ] - [ 0.0055766900000000, 0.0070346100000000, 0.0101222500000000 ] - [ 0.0044572600000000, 0.0096721200000000, 0.0088197400000000 ] - [ 0.0048186600000000, 0.0068294100000000, 0.0112218500000000 ] - [ 0.0056805000000000, 0.0070949600000000, 0.0116855100000000 ] - [ -0.0053452100000000, 0.0069062500000000, 0.0106752300000000 ] - [ -0.0072676200000000, 0.0046922200000000, 0.0123503000000000 ] - [ -0.0071908900000000, 0.0082199600000000, 0.0106884700000000 ] - [ -0.0021090800000000, 0.0083401900000000, 0.0117884200000000 ] - [ 0.0053640800000000, 0.0069151500000000, -0.0121103100000000 ] - [ 0.0050211300000000, 0.0070223400000000, -0.0112651400000000 ] - [ 0.0057536800000000, 0.0069938000000000, -0.0087278700000000 ] - [ 0.0054165500000000, 0.0069749900000000, -0.0099128300000000 ] - [ -0.0007570100000000, 0.0097662300000000, 0.0090817900000000 ] - [ 0.0008418500000000, -0.0001779400000000, 0.0009223900000000 ] - [ -0.0004595100000000, 0.0007021600000000, -0.0024601600000000 ] - [ 0.0002957900000000, 0.0002535600000000, -0.0007923000000000 ] - [ -0.0007570100000000, -0.0097662300000000, 0.0090817900000000 ] - [ 0.0008418500000000, 0.0001779400000000, 0.0009223900000000 ] - [ -0.0004595100000000, -0.0007021600000000, -0.0024601600000000 ] - [ 0.0002957900000000, -0.0002535600000000, -0.0007923000000000 ] - [ -0.0008756900000000, 0.0005386700000000, 0.0010890200000000 ] - [ 0.0013668700000000, 0.0011690100000000, 0.0003707900000000 ] - [ 0.0023751300000000, -0.0005591700000000, -0.0017574000000000 ] - [ -0.0003790500000000, -0.0002242700000000, -0.0012409200000000 ] - [ -0.0008756900000000, -0.0005386700000000, 0.0010890200000000 ] - [ 0.0013668700000000, -0.0011690100000000, 0.0003707900000000 ] - [ 0.0023751300000000, 0.0005591700000000, -0.0017574000000000 ] - [ -0.0003790500000000, 0.0002242700000000, -0.0012409200000000 ] - [ -0.0136535400000000, 0.0000000000000000, -0.0072353800000000 ] - [ -0.0119047300000000, 0.0000000000000000, -0.0078248800000000 ] - [ -0.0132920100000000, 0.0000000000000000, -0.0098815700000000 ] - [ -0.0123405900000000, 0.0000000000000000, -0.0081936800000000 ] - [ 0.0128377000000000, 0.0000000000000000, 0.0081943900000000 ] - [ 0.0041501900000000, 0.0000000000000000, 0.0332335400000000 ] - [ 0.0131278700000000, 0.0000000000000000, 0.0074580300000000 ] - [ 0.0102593200000000, 0.0000000000000000, 0.0028684500000000 ] - [ -0.0123925200000000, 0.0000000000000000, 0.0088313800000000 ] - [ -0.0127824200000000, 0.0000000000000000, 0.0105192100000000 ] - [ -0.0123533100000000, 0.0000000000000000, 0.0073539800000000 ] - [ -0.0123453100000000, 0.0000000000000000, 0.0066931400000000 ] - [ 0.0113774800000000, 0.0000000000000000, -0.0096968500000000 ] - [ 0.0136345500000000, 0.0000000000000000, -0.0091586400000000 ] - [ 0.0002676600000000, 0.0000000000000000, 0.0026432200000000 ] - [ 0.0119919900000000, 0.0000000000000000, -0.0058733800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0334446900000000, 0.0000000000000000, 0.0690663200000000 ] - [ -0.0045900900000000, 0.0000000000000000, 0.0024001400000000 ] - [ -0.0046599100000000, 0.0000000000000000, 0.0005542000000000 ] - [ -0.0043491400000000, 0.0000000000000000, 0.0012305900000000 ] - [ 0.0049601600000000, 0.0000000000000000, -0.0021825300000000 ] - [ 0.0046892100000000, 0.0000000000000000, -0.0020385100000000 ] - [ 0.0049271400000000, 0.0000000000000000, -0.0015465900000000 ] - [ 0.0035548200000000, 0.0000000000000000, -0.0033919600000000 ] - [ -0.0056298600000000, 0.0000000000000000, -0.0012461700000000 ] - [ -0.0011138400000000, 0.0000000000000000, -0.0012415900000000 ] - [ -0.0046771400000000, 0.0000000000000000, -0.0025093000000000 ] - [ -0.0051779900000000, 0.0000000000000000, -0.0025090500000000 ] - [ 0.0044546300000000, 0.0000000000000000, 0.0017714600000000 ] - [ 0.0051770700000000, 0.0000000000000000, 0.0017032500000000 ] - [ 0.0050618600000000, 0.0000000000000000, 0.0017822100000000 ] - [ 0.0044938400000000, 0.0000000000000000, 0.0017038300000000 ] - [ 0.0056477200000000, -0.0069993400000000, -0.0089585100000000 ] - [ 0.0060166100000000, -0.0069244400000000, -0.0097948000000000 ] - [ 0.0052944300000000, -0.0069566400000000, -0.0123203300000000 ] - [ 0.0056251200000000, -0.0069721400000000, -0.0111348200000000 ] - [ -0.0057006100000000, -0.0070402500000000, 0.0103697300000000 ] - [ -0.0037994300000000, -0.0092268100000000, 0.0087228800000000 ] - [ -0.0038641900000000, -0.0057317900000000, 0.0103673400000000 ] - [ -0.0089307400000000, -0.0055952800000000, 0.0092796100000000 ] - [ 0.0054512200000000, -0.0069131000000000, 0.0109321000000000 ] - [ 0.0065773600000000, -0.0042962200000000, 0.0122202900000000 ] - [ 0.0062156000000000, -0.0071189300000000, 0.0098377000000000 ] - [ 0.0053549900000000, -0.0068551800000000, 0.0093849500000000 ] - [ -0.0075633000000000, -0.0088069600000000, -0.0131783300000000 ] - [ -0.0048235600000000, -0.0071059300000000, -0.0108105100000000 ] - [ -0.0019401400000000, -0.0022288400000000, -0.0167060600000000 ] - [ -0.0055575500000000, -0.0070487700000000, -0.0104633800000000 ] - [ -0.0075633000000000, 0.0088069600000000, -0.0131783300000000 ] - [ -0.0048235600000000, 0.0071059300000000, -0.0108105100000000 ] - [ -0.0019401400000000, 0.0022288400000000, -0.0167060600000000 ] - [ -0.0055575500000000, 0.0070487700000000, -0.0104633800000000 ] - [ 0.0054512200000000, 0.0069131000000000, 0.0109321000000000 ] - [ 0.0065773600000000, 0.0042962200000000, 0.0122202900000000 ] - [ 0.0062156000000000, 0.0071189300000000, 0.0098377000000000 ] - [ 0.0053549900000000, 0.0068551800000000, 0.0093849500000000 ] - [ -0.0057006100000000, 0.0070402500000000, 0.0103697300000000 ] - [ -0.0037994300000000, 0.0092268100000000, 0.0087228800000000 ] - [ -0.0038641900000000, 0.0057317900000000, 0.0103673400000000 ] - [ -0.0089307400000000, 0.0055952800000000, 0.0092796100000000 ] - [ 0.0056477200000000, 0.0069993400000000, -0.0089585100000000 ] - [ 0.0060166100000000, 0.0069244400000000, -0.0097948000000000 ] - [ 0.0052944300000000, 0.0069566400000000, -0.0123203300000000 ] - [ 0.0056251200000000, 0.0069721400000000, -0.0111348200000000 ] - [ 0.0007171900000000, -0.0099336600000000, -0.0090001400000000 ] - [ -0.0008348400000000, 0.0001788100000000, -0.0009229300000000 ] - [ 0.0004564100000000, -0.0006926800000000, 0.0024380900000000 ] - [ -0.0002927800000000, -0.0002533100000000, 0.0007907400000000 ] - [ 0.0007171900000000, 0.0099336600000000, -0.0090001400000000 ] - [ -0.0008348400000000, -0.0001788100000000, -0.0009229300000000 ] - [ 0.0004564100000000, 0.0006926800000000, 0.0024380900000000 ] - [ -0.0002927800000000, 0.0002533100000000, 0.0007907400000000 ] - [ 0.0008714500000000, -0.0005401000000000, -0.0010612600000000 ] - [ -0.0013570700000000, -0.0011545000000000, -0.0003586900000000 ] - [ -0.0023849300000000, 0.0005560100000000, 0.0017504400000000 ] - [ 0.0003776500000000, 0.0002237500000000, 0.0012296400000000 ] - [ 0.0008714500000000, 0.0005401000000000, -0.0010612600000000 ] - [ -0.0013570700000000, 0.0011545000000000, -0.0003586900000000 ] - [ -0.0023849300000000, -0.0005560100000000, 0.0017504400000000 ] - [ 0.0003776500000000, -0.0002237500000000, 0.0012296400000000 ] - [ -0.0114394200000000, 0.0000000000000000, -0.0087132900000000 ] - [ -0.0131605200000000, 0.0000000000000000, -0.0081416700000000 ] - [ -0.0117707000000000, 0.0000000000000000, -0.0061116200000000 ] - [ -0.0127333700000000, 0.0000000000000000, -0.0077846300000000 ] - [ 0.0122516600000000, 0.0000000000000000, 0.0077839400000000 ] - [ 0.0203193300000000, 0.0000000000000000, -0.0160732400000000 ] - [ 0.0119491800000000, 0.0000000000000000, 0.0085062900000000 ] - [ 0.0148206300000000, 0.0000000000000000, 0.0131133300000000 ] - [ -0.0126603600000000, 0.0000000000000000, 0.0071313200000000 ] - [ -0.0123035200000000, 0.0000000000000000, 0.0054728700000000 ] - [ -0.0127249200000000, 0.0000000000000000, 0.0086261800000000 ] - [ -0.0127279000000000, 0.0000000000000000, 0.0092684800000000 ] - [ 0.0136820200000000, 0.0000000000000000, -0.0062857300000000 ] - [ 0.0114540300000000, 0.0000000000000000, -0.0068256100000000 ] - [ 0.0251788700000000, 0.0000000000000000, -0.0186548100000000 ] - [ 0.0130757700000000, 0.0000000000000000, -0.0100856200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0039793100000000, -0.0064088500000000, 0.0016333800000000 ] - [ -0.0038046600000000, 0.0003055800000000, 0.0012797200000000 ] - [ -0.0050553800000000, -0.0002132100000000, 0.0020004700000000 ] - [ -0.0041382400000000, 0.0001430700000000, 0.0016705000000000 ] - [ 0.0050806800000000, -0.0002005100000000, -0.0015960500000000 ] - [ 0.0052103900000000, -0.0001027100000000, -0.0035106300000000 ] - [ 0.0076787600000000, 0.0001646800000000, -0.0034390000000000 ] - [ 0.0073813500000000, 0.0037667100000000, 0.0016174800000000 ] - [ -0.0038439000000000, 0.0047133200000000, -0.0007265300000000 ] - [ -0.0041492900000000, -0.0003413100000000, -0.0018400500000000 ] - [ -0.0052900400000000, 0.0000072400000000, -0.0019436600000000 ] - [ -0.0041334200000000, -0.0002113200000000, -0.0010811500000000 ] - [ 0.0036665900000000, -0.0025251300000000, 0.0053251900000000 ] - [ 0.0057118300000000, 0.0002607600000000, 0.0017407400000000 ] - [ 0.0033270200000000, -0.0000536800000000, -0.0002790000000000 ] - [ 0.0058213200000000, 0.0001863500000000, 0.0024734700000000 ] - [ -0.0811594000000000, 0.0085126400000000, -0.0351903200000000 ] - [ 0.0082740100000000, -0.0070105600000000, -0.0102401100000000 ] - [ 0.0044746000000000, -0.0067825700000000, -0.0105212100000000 ] - [ 0.0066920800000000, -0.0070379600000000, -0.0099223600000000 ] - [ -0.0053752800000000, -0.0068175900000000, 0.0111971200000000 ] - [ -0.0051866000000000, -0.0069900300000000, 0.0103340400000000 ] - [ -0.0055974300000000, -0.0075566200000000, 0.0099062300000000 ] - [ -0.0045850200000000, -0.0069904800000000, 0.0110206700000000 ] - [ 0.0139818800000000, -0.0073428500000000, 0.0112075300000000 ] - [ 0.0138884600000000, -0.0069458400000000, 0.0069986900000000 ] - [ 0.0055836800000000, -0.0069987400000000, 0.0107342300000000 ] - [ 0.0055901200000000, -0.0069410500000000, 0.0107474100000000 ] - [ -0.0068066800000000, -0.0069890900000000, -0.0104529100000000 ] - [ -0.0044990700000000, -0.0069246500000000, -0.0105333700000000 ] - [ -0.0068052100000000, -0.0070836800000000, -0.0101052100000000 ] - [ -0.0044979800000000, -0.0070162100000000, -0.0107921100000000 ] - [ -0.0076262800000000, 0.0058006800000000, -0.0127132300000000 ] - [ -0.0036099800000000, 0.0069363800000000, -0.0106726100000000 ] - [ -0.0076143300000000, 0.0056263000000000, -0.0069223000000000 ] - [ -0.0036106700000000, 0.0070754000000000, -0.0110863600000000 ] - [ 0.0065797500000000, 0.0059406600000000, 0.0113085200000000 ] - [ 0.0065855800000000, 0.0075730100000000, 0.0103429300000000 ] - [ 0.0055992600000000, 0.0068807200000000, 0.0105996800000000 ] - [ 0.0056033700000000, 0.0070682800000000, 0.0107321600000000 ] - [ -0.0022539600000000, 0.0078912900000000, 0.0144712000000000 ] - [ -0.0051860800000000, 0.0068441000000000, 0.0101618900000000 ] - [ -0.0029033800000000, 0.0088352100000000, 0.0072048500000000 ] - [ 0.0011001500000000, 0.0051508800000000, 0.0138904100000000 ] - [ 0.0023259800000000, 0.0067693000000000, -0.0102957700000000 ] - [ 0.0068801400000000, 0.0070432400000000, -0.0104871000000000 ] - [ 0.0046613900000000, 0.0068761800000000, -0.0104727800000000 ] - [ 0.0063198500000000, 0.0070171900000000, -0.0102940400000000 ] - [ 0.0207706000000000, -0.0037392700000000, 0.0071132400000000 ] - [ -0.0034525100000000, -0.0012612300000000, 0.0016865100000000 ] - [ 0.0004470200000000, 0.0001280100000000, 0.0002726100000000 ] - [ -0.0020135000000000, 0.0005206700000000, -0.0005994900000000 ] - [ 0.0014109000000000, 0.0000673000000000, 0.0000586600000000 ] - [ -0.0011416400000000, 0.0006750900000000, 0.0003485900000000 ] - [ 0.0007242300000000, -0.0003007000000000, -0.0001108200000000 ] - [ -0.0009012700000000, -0.0000369000000000, -0.0002398100000000 ] - [ 0.0121507500000000, 0.0029108700000000, 0.0118408400000000 ] - [ -0.0035415000000000, 0.0007924400000000, 0.0013950200000000 ] - [ 0.0026515700000000, -0.0003641000000000, 0.0004357600000000 ] - [ -0.0019931000000000, -0.0005574900000000, -0.0018171900000000 ] - [ 0.0015789600000000, -0.0000804100000000, -0.0000814100000000 ] - [ -0.0014857900000000, -0.0000106200000000, 0.0003607300000000 ] - [ 0.0011444800000000, 0.0003401600000000, 0.0002461000000000 ] - [ -0.0010754500000000, 0.0000898700000000, -0.0004645300000000 ] - [ -0.0045693400000000, 0.0011169000000000, -0.0084674000000000 ] - [ -0.0151719400000000, 0.0010577100000000, -0.0086712700000000 ] - [ -0.0106015700000000, -0.0001737400000000, -0.0095719200000000 ] - [ -0.0138858300000000, 0.0000550300000000, -0.0071863000000000 ] - [ 0.0106017900000000, -0.0006170500000000, 0.0074563800000000 ] - [ 0.0124490900000000, 0.0004595700000000, 0.0098683700000000 ] - [ 0.0118883400000000, -0.0003789200000000, 0.0085791200000000 ] - [ 0.0125517900000000, 0.0007819400000000, 0.0068472000000000 ] - [ 0.0033319400000000, -0.0112298100000000, 0.0046705100000000 ] - [ -0.0156848600000000, -0.0011373700000000, 0.0079273400000000 ] - [ -0.0124847500000000, -0.0000415700000000, 0.0068057900000000 ] - [ -0.0133898900000000, -0.0000700700000000, 0.0081250800000000 ] - [ 0.0146003000000000, -0.0000713300000000, -0.0082175600000000 ] - [ 0.0113901900000000, -0.0000338500000000, -0.0081986800000000 ] - [ 0.0173971400000000, -0.0015025700000000, -0.0064091000000000 ] - [ 0.0099971900000000, 0.0007068800000000, -0.0074830300000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0054638200000000, 0.0064475600000000, 0.0019203900000000 ] - [ -0.0056626000000000, -0.0003115000000000, 0.0022738400000000 ] - [ -0.0044014300000000, 0.0002063400000000, 0.0015438400000000 ] - [ -0.0053275100000000, -0.0001411600000000, 0.0018794400000000 ] - [ 0.0043763900000000, 0.0001980600000000, -0.0019526600000000 ] - [ 0.0042557400000000, 0.0001053900000000, -0.0000457300000000 ] - [ 0.0017874500000000, -0.0001598200000000, -0.0001121400000000 ] - [ 0.0020587600000000, -0.0038069900000000, -0.0052088800000000 ] - [ -0.0056531800000000, -0.0047239400000000, -0.0028356800000000 ] - [ -0.0053099600000000, 0.0003521100000000, -0.0017079900000000 ] - [ -0.0041738700000000, -0.0000009400000000, -0.0016098800000000 ] - [ -0.0053291300000000, 0.0002111800000000, -0.0024710400000000 ] - [ 0.0057738100000000, 0.0025416600000000, -0.0017960600000000 ] - [ 0.0037515000000000, -0.0002716900000000, 0.0018141400000000 ] - [ 0.0061330600000000, 0.0000569300000000, 0.0038340900000000 ] - [ 0.0036391400000000, -0.0001867200000000, 0.0010712900000000 ] - [ 0.0927878100000000, -0.0223780900000000, 0.0144510700000000 ] - [ 0.0027563300000000, -0.0069375200000000, -0.0108343700000000 ] - [ 0.0065668300000000, -0.0071653100000000, -0.0105527900000000 ] - [ 0.0043482500000000, -0.0069114300000000, -0.0111484300000000 ] - [ -0.0056737400000000, -0.0071294200000000, 0.0098661300000000 ] - [ -0.0058552500000000, -0.0069574500000000, 0.0107286100000000 ] - [ -0.0054568700000000, -0.0064046100000000, 0.0111541200000000 ] - [ -0.0064562700000000, -0.0069573300000000, 0.0100452700000000 ] - [ -0.0028498800000000, -0.0066041700000000, 0.0098783700000000 ] - [ -0.0029433600000000, -0.0070104400000000, 0.0141159300000000 ] - [ 0.0054523200000000, -0.0069506300000000, 0.0103325000000000 ] - [ 0.0054580000000000, -0.0070078200000000, 0.0103120900000000 ] - [ -0.0042250800000000, -0.0069641600000000, -0.0106203400000000 ] - [ -0.0065411500000000, -0.0070239100000000, -0.0105333900000000 ] - [ -0.0042240900000000, -0.0068674800000000, -0.0109649700000000 ] - [ -0.0065422800000000, -0.0069349100000000, -0.0102798300000000 ] - [ -0.0033963200000000, 0.0081324100000000, -0.0083825300000000 ] - [ -0.0074369100000000, 0.0070198500000000, -0.0103902300000000 ] - [ -0.0033859100000000, 0.0083222100000000, -0.0141314300000000 ] - [ -0.0074383000000000, 0.0068718400000000, -0.0099782400000000 ] - [ 0.0044523700000000, 0.0080025100000000, 0.0097728400000000 ] - [ 0.0044573100000000, 0.0063754500000000, 0.0107357100000000 ] - [ 0.0054346700000000, 0.0070666600000000, 0.0104663900000000 ] - [ 0.0054398300000000, 0.0068815600000000, 0.0103356200000000 ] - [ -0.0087904800000000, 0.0060461300000000, 0.0065677400000000 ] - [ -0.0058454600000000, 0.0071071000000000, 0.0109146100000000 ] - [ -0.0081197500000000, 0.0051244700000000, 0.0138512800000000 ] - [ -0.0121959100000000, 0.0088142400000000, 0.0071513500000000 ] - [ 0.0087193200000000, 0.0072258100000000, -0.0107632400000000 ] - [ 0.0041643800000000, 0.0069025800000000, -0.0105749100000000 ] - [ 0.0063867300000000, 0.0070726600000000, -0.0105914300000000 ] - [ 0.0047197200000000, 0.0069313500000000, -0.0107764500000000 ] - [ -0.0219273000000000, 0.0041194000000000, -0.0077635300000000 ] - [ 0.0034667300000000, 0.0012471200000000, -0.0016702500000000 ] - [ -0.0004603100000000, -0.0001316000000000, -0.0002619400000000 ] - [ 0.0020274900000000, -0.0005245700000000, 0.0006024100000000 ] - [ -0.0014293400000000, -0.0000625800000000, -0.0000685400000000 ] - [ 0.0011444600000000, -0.0006726500000000, -0.0003487800000000 ] - [ -0.0007302300000000, 0.0003020500000000, 0.0001154500000000 ] - [ 0.0009085500000000, 0.0000358700000000, 0.0002379700000000 ] - [ -0.0119959700000000, -0.0027592500000000, -0.0113234900000000 ] - [ 0.0035516600000000, -0.0008002100000000, -0.0014071200000000 ] - [ -0.0026467900000000, 0.0003678900000000, -0.0004388500000000 ] - [ 0.0019973100000000, 0.0005644600000000, 0.0018345700000000 ] - [ -0.0015699300000000, 0.0000814200000000, 0.0000866400000000 ] - [ 0.0014856800000000, 0.0000134200000000, -0.0003681100000000 ] - [ -0.0011495500000000, -0.0003442500000000, -0.0002388500000000 ] - [ 0.0010740400000000, -0.0000884600000000, 0.0004685900000000 ] - [ -0.0206631100000000, -0.0012766500000000, -0.0073406500000000 ] - [ -0.0099078000000000, -0.0010488900000000, -0.0072996100000000 ] - [ -0.0144951900000000, 0.0001710500000000, -0.0063827200000000 ] - [ -0.0111941000000000, -0.0000535900000000, -0.0087764300000000 ] - [ 0.0145058100000000, 0.0006101500000000, 0.0085072200000000 ] - [ 0.0126204300000000, -0.0004536600000000, 0.0060900200000000 ] - [ 0.0132050900000000, 0.0003817200000000, 0.0073858800000000 ] - [ 0.0125213000000000, -0.0007852800000000, 0.0091280700000000 ] - [ -0.0278645600000000, 0.0106660000000000, 0.0110332300000000 ] - [ -0.0093922700000000, 0.0011494200000000, 0.0080389900000000 ] - [ -0.0125949600000000, 0.0000413600000000, 0.0091732000000000 ] - [ -0.0116992700000000, 0.0000701800000000, 0.0078406300000000 ] - [ 0.0104855600000000, 0.0000806500000000, -0.0077382200000000 ] - [ 0.0136979500000000, 0.0000338000000000, -0.0077682600000000 ] - [ 0.0077092200000000, 0.0015728500000000, -0.0096143300000000 ] - [ 0.0150982000000000, -0.0007158100000000, -0.0084871800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0079929600000000, 0.0068930700000000, 0.0018155800000000 ] - [ -0.0047880800000000, 0.0000844600000000, 0.0017215000000000 ] - [ -0.0048661800000000, 0.0003067600000000, 0.0017517000000000 ] - [ -0.0046702800000000, 0.0001248200000000, 0.0017684500000000 ] - [ 0.0045959800000000, -0.0001584300000000, -0.0018383200000000 ] - [ 0.0055599300000000, -0.0006935100000000, -0.0040334100000000 ] - [ 0.0023574700000000, -0.0006376500000000, -0.0005324400000000 ] - [ 0.0061767000000000, 0.0005954600000000, -0.0004004900000000 ] - [ -0.0019565000000000, 0.0057587000000000, 0.0009369800000000 ] - [ -0.0048868200000000, 0.0001117500000000, -0.0017109600000000 ] - [ -0.0046827500000000, 0.0001855600000000, -0.0016531300000000 ] - [ -0.0048811600000000, 0.0000959000000000, -0.0019168300000000 ] - [ 0.0021738400000000, 0.0010111300000000, -0.0029342800000000 ] - [ 0.0047103900000000, -0.0001205400000000, 0.0018463000000000 ] - [ 0.0051549600000000, 0.0000104200000000, 0.0036179800000000 ] - [ 0.0046462300000000, -0.0000864200000000, 0.0019029400000000 ] - [ 0.0208223800000000, -0.0551373000000000, -0.0163645500000000 ] - [ 0.0054894800000000, -0.0071880300000000, -0.0106408300000000 ] - [ 0.0057145200000000, -0.0074459700000000, -0.0106289400000000 ] - [ 0.0054604900000000, -0.0070869500000000, -0.0105501600000000 ] - [ -0.0056807700000000, -0.0062435100000000, 0.0104771800000000 ] - [ -0.0055087000000000, -0.0067605000000000, 0.0105834300000000 ] - [ -0.0049445800000000, -0.0062356400000000, 0.0105936500000000 ] - [ -0.0055081900000000, -0.0066241300000000, 0.0106017200000000 ] - [ 0.0055475700000000, -0.0082450600000000, 0.0097486500000000 ] - [ 0.0051730900000000, -0.0082516400000000, 0.0112211600000000 ] - [ 0.0055570500000000, -0.0073320200000000, 0.0104232300000000 ] - [ 0.0054994600000000, -0.0073328300000000, 0.0103646500000000 ] - [ -0.0054178100000000, -0.0064114600000000, -0.0107281700000000 ] - [ -0.0054815000000000, -0.0068391700000000, -0.0105737700000000 ] - [ -0.0055147200000000, -0.0064091500000000, -0.0106493200000000 ] - [ -0.0055718300000000, -0.0068399600000000, -0.0104534200000000 ] - [ -0.0068721100000000, 0.0075718900000000, -0.0076031000000000 ] - [ -0.0054207300000000, 0.0068216000000000, -0.0105236500000000 ] - [ -0.0066961900000000, 0.0075730300000000, -0.0145518900000000 ] - [ -0.0055628000000000, 0.0068221700000000, -0.0105937900000000 ] - [ 0.0049247300000000, 0.0078497300000000, 0.0098310600000000 ] - [ 0.0065537600000000, 0.0078503400000000, 0.0110976300000000 ] - [ 0.0054287700000000, 0.0071663800000000, 0.0105783300000000 ] - [ 0.0056160000000000, 0.0071669100000000, 0.0104022400000000 ] - [ -0.0046093600000000, 0.0077425100000000, 0.0122531800000000 ] - [ -0.0056538900000000, 0.0068637600000000, 0.0105540700000000 ] - [ -0.0036624800000000, 0.0068279000000000, 0.0091740500000000 ] - [ -0.0073476400000000, 0.0076769100000000, 0.0098901000000000 ] - [ 0.0057523200000000, 0.0172550700000000, -0.0099235000000000 ] - [ 0.0054561300000000, 0.0070098300000000, -0.0105683800000000 ] - [ 0.0056218200000000, 0.0072082400000000, -0.0106435500000000 ] - [ 0.0054822100000000, 0.0070861000000000, -0.0105274500000000 ] - [ -0.0049209000000000, 0.0042665800000000, -0.0042273400000000 ] - [ -0.0006283700000000, 0.0008739500000000, -0.0000489300000000 ] - [ 0.0005527900000000, 0.0010968000000000, -0.0004490900000000 ] - [ -0.0004040500000000, 0.0002848100000000, -0.0002360100000000 ] - [ -0.0018290800000000, -0.0024924900000000, -0.0005622600000000 ] - [ 0.0000337900000000, -0.0005596500000000, -0.0001049800000000 ] - [ -0.0001599400000000, -0.0006622800000000, 0.0002543900000000 ] - [ 0.0000608200000000, -0.0000843500000000, -0.0000256800000000 ] - [ 0.0047783400000000, 0.0058847700000000, 0.0070142600000000 ] - [ 0.0001116400000000, 0.0000477500000000, 0.0000993800000000 ] - [ -0.0006296900000000, 0.0010951600000000, 0.0005679100000000 ] - [ 0.0002943100000000, 0.0003286000000000, 0.0004491000000000 ] - [ 0.0014609900000000, -0.0031076500000000, 0.0010586200000000 ] - [ -0.0002042600000000, -0.0001919400000000, 0.0002152000000000 ] - [ -0.0000077600000000, -0.0006269900000000, -0.0000524300000000 ] - [ 0.0000419100000000, -0.0001572000000000, 0.0000436400000000 ] - [ -0.0113593100000000, 0.0077252100000000, -0.0106966300000000 ] - [ -0.0123471100000000, 0.0002344900000000, -0.0078326600000000 ] - [ -0.0127231700000000, 0.0004281000000000, -0.0080748900000000 ] - [ -0.0123267200000000, 0.0000446400000000, -0.0085841900000000 ] - [ 0.0114181800000000, -0.0000000400000000, 0.0079302300000000 ] - [ 0.0132061700000000, -0.0004535300000000, 0.0071319500000000 ] - [ 0.0124427800000000, -0.0003611700000000, 0.0080451000000000 ] - [ 0.0132117200000000, -0.0006633300000000, 0.0083535400000000 ] - [ -0.0221991500000000, 0.0135186100000000, 0.0111072700000000 ] - [ -0.0128223000000000, 0.0004824700000000, 0.0080930600000000 ] - [ -0.0117958600000000, 0.0005386300000000, 0.0087703800000000 ] - [ -0.0129778600000000, 0.0000565400000000, 0.0081091600000000 ] - [ 0.0124899000000000, -0.0007499700000000, -0.0082828200000000 ] - [ 0.0125596100000000, -0.0000853400000000, -0.0079492800000000 ] - [ 0.0104398400000000, -0.0059783300000000, -0.0045896400000000 ] - [ 0.0129355100000000, -0.0003233900000000, -0.0081377900000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0015313300000000, -0.0068369400000000, 0.0017503800000000 ] - [ -0.0046724000000000, -0.0000876500000000, 0.0018398300000000 ] - [ -0.0045965700000000, -0.0003088500000000, 0.0018084500000000 ] - [ -0.0047926400000000, -0.0001248100000000, 0.0017917600000000 ] - [ 0.0048680900000000, 0.0001587300000000, -0.0017239900000000 ] - [ 0.0039024800000000, 0.0007003400000000, 0.0004810900000000 ] - [ 0.0071235000000000, 0.0006460000000000, -0.0030407000000000 ] - [ 0.0032853900000000, -0.0005897100000000, -0.0031642200000000 ] - [ -0.0074586100000000, -0.0057066500000000, -0.0044549400000000 ] - [ -0.0045753800000000, -0.0001121100000000, -0.0018499400000000 ] - [ -0.0047820400000000, -0.0001843800000000, -0.0019110000000000 ] - [ -0.0045817500000000, -0.0000968200000000, -0.0016444500000000 ] - [ 0.0072887400000000, -0.0010013800000000, 0.0065083600000000 ] - [ 0.0047547500000000, 0.0001209700000000, 0.0017148500000000 ] - [ 0.0043055600000000, -0.0000086900000000, -0.0000575300000000 ] - [ 0.0048216400000000, 0.0000887900000000, 0.0016579000000000 ] - [ -0.0100626600000000, 0.0417396700000000, -0.0047175700000000 ] - [ 0.0055591200000000, -0.0067620000000000, -0.0104310300000000 ] - [ 0.0053285200000000, -0.0065059000000000, -0.0104500300000000 ] - [ 0.0055849800000000, -0.0068632800000000, -0.0105260900000000 ] - [ -0.0053636600000000, -0.0077043100000000, 0.0106012900000000 ] - [ -0.0055354900000000, -0.0071908200000000, 0.0104896900000000 ] - [ -0.0060916800000000, -0.0077089200000000, 0.0104783900000000 ] - [ -0.0055368700000000, -0.0073254200000000, 0.0104716700000000 ] - [ 0.0054796900000000, -0.0057004100000000, 0.0113216900000000 ] - [ 0.0059061900000000, -0.0057071100000000, 0.0098386300000000 ] - [ 0.0054860800000000, -0.0066191900000000, 0.0106487200000000 ] - [ 0.0055446500000000, -0.0066191000000000, 0.0107086400000000 ] - [ -0.0056295400000000, -0.0075396800000000, -0.0103500300000000 ] - [ -0.0055603600000000, -0.0071111400000000, -0.0105005800000000 ] - [ -0.0055358600000000, -0.0075378000000000, -0.0104325100000000 ] - [ -0.0054683200000000, -0.0071127600000000, -0.0106245800000000 ] - [ -0.0041726300000000, 0.0063660300000000, -0.0134754600000000 ] - [ -0.0056194800000000, 0.0071281000000000, -0.0105538300000000 ] - [ -0.0043601100000000, 0.0063675200000000, -0.0065344800000000 ] - [ -0.0054762600000000, 0.0071288200000000, -0.0104795300000000 ] - [ 0.0061196200000000, 0.0061054700000000, 0.0112448000000000 ] - [ 0.0044907900000000, 0.0061055100000000, 0.0099815100000000 ] - [ 0.0056147700000000, 0.0067860600000000, 0.0104960200000000 ] - [ 0.0054280800000000, 0.0067864300000000, 0.0106747200000000 ] - [ -0.0064529700000000, 0.0062070600000000, 0.0088034800000000 ] - [ -0.0053886300000000, 0.0070883200000000, 0.0105215600000000 ] - [ -0.0073701300000000, 0.0071167900000000, 0.0118963100000000 ] - [ -0.0036815400000000, 0.0062743500000000, 0.0112007100000000 ] - [ 0.0052923200000000, -0.0034735800000000, -0.0111569400000000 ] - [ 0.0055930000000000, 0.0069424200000000, -0.0105030300000000 ] - [ 0.0054219900000000, 0.0067447000000000, -0.0104305100000000 ] - [ 0.0055637800000000, 0.0068662500000000, -0.0105479500000000 ] - [ 0.0049234000000000, -0.0043216300000000, 0.0041925700000000 ] - [ 0.0006157500000000, -0.0008693700000000, 0.0000423100000000 ] - [ -0.0005550700000000, -0.0010984000000000, 0.0004604200000000 ] - [ 0.0004084300000000, -0.0002855900000000, 0.0002453000000000 ] - [ 0.0018426400000000, 0.0024788700000000, 0.0005658700000000 ] - [ -0.0000383300000000, 0.0005596500000000, 0.0000928700000000 ] - [ 0.0001617900000000, 0.0006697600000000, -0.0002526400000000 ] - [ -0.0000680800000000, 0.0000842200000000, 0.0000294500000000 ] - [ -0.0047466300000000, -0.0059641100000000, -0.0070295500000000 ] - [ -0.0001189700000000, -0.0000436900000000, -0.0000895000000000 ] - [ 0.0006334400000000, -0.0010940100000000, -0.0005656600000000 ] - [ -0.0003010200000000, -0.0003315400000000, -0.0004577100000000 ] - [ -0.0014569900000000, 0.0030861500000000, -0.0010707600000000 ] - [ 0.0002088400000000, 0.0001914300000000, -0.0002145100000000 ] - [ 0.0000062600000000, 0.0006236000000000, 0.0000502200000000 ] - [ -0.0000463800000000, 0.0001551500000000, -0.0000385100000000 ] - [ -0.0139366100000000, -0.0079318200000000, -0.0050277700000000 ] - [ -0.0127469900000000, -0.0002373600000000, -0.0081289300000000 ] - [ -0.0123671200000000, -0.0004297000000000, -0.0078939300000000 ] - [ -0.0127689700000000, -0.0000439200000000, -0.0073714200000000 ] - [ 0.0136659000000000, 0.0000064400000000, 0.0080258700000000 ] - [ 0.0118838300000000, 0.0004624400000000, 0.0088254100000000 ] - [ 0.0126483400000000, 0.0003626900000000, 0.0079195100000000 ] - [ 0.0118849800000000, 0.0006655900000000, 0.0076077500000000 ] - [ -0.0024567700000000, -0.0137609500000000, 0.0046951000000000 ] - [ -0.0122808700000000, -0.0004900100000000, 0.0078683900000000 ] - [ -0.0132964900000000, -0.0005409100000000, 0.0071962100000000 ] - [ -0.0121156400000000, -0.0000564600000000, 0.0078539400000000 ] - [ 0.0126073500000000, 0.0007523400000000, -0.0076772300000000 ] - [ 0.0125328500000000, 0.0000879000000000, -0.0080114000000000 ] - [ 0.0146565200000000, 0.0060584200000000, -0.0113879400000000 ] - [ 0.0121538000000000, 0.0003259000000000, -0.0078232000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0038503600000000, -0.0024005700000000, 0.0002039000000000 ] - [ -0.0044093600000000, 0.0000879700000000, 0.0010420100000000 ] - [ -0.0054031400000000, 0.0002851600000000, 0.0035773100000000 ] - [ -0.0045116600000000, 0.0002716500000000, 0.0023889800000000 ] - [ 0.0051640100000000, -0.0002897700000000, -0.0016268000000000 ] - [ 0.0038977500000000, -0.0001164500000000, 0.0000338700000000 ] - [ 0.0038428100000000, -0.0000065100000000, -0.0016130700000000 ] - [ 0.0072986900000000, 0.0027994900000000, -0.0005219300000000 ] - [ -0.0039068000000000, 0.0028422100000000, -0.0035007500000000 ] - [ -0.0048713600000000, -0.0000376100000000, -0.0021864400000000 ] - [ -0.0047215300000000, -0.0000389000000000, -0.0006292300000000 ] - [ -0.0043294300000000, -0.0001309000000000, -0.0010882600000000 ] - [ 0.0072623300000000, -0.0046950600000000, 0.0079600900000000 ] - [ 0.0048795300000000, 0.0000262600000000, 0.0017130200000000 ] - [ 0.0044654600000000, 0.0012242200000000, 0.0044338600000000 ] - [ 0.0050834400000000, 0.0001325000000000, 0.0020630100000000 ] - [ -0.0195642600000000, -0.0129446700000000, -0.0810335000000000 ] - [ 0.0058126400000000, -0.0070824000000000, -0.0109689300000000 ] - [ 0.0055310900000000, -0.0070694000000000, -0.0091307600000000 ] - [ 0.0061354500000000, -0.0069912900000000, -0.0097918100000000 ] - [ -0.0048518800000000, -0.0069161000000000, 0.0106182100000000 ] - [ -0.0057210600000000, -0.0070266500000000, 0.0105836000000000 ] - [ -0.0061478900000000, -0.0070371100000000, 0.0105706700000000 ] - [ -0.0050283700000000, -0.0070450800000000, 0.0105933500000000 ] - [ 0.0090832700000000, -0.0076693100000000, 0.0089419000000000 ] - [ 0.0048692300000000, -0.0061949200000000, 0.0089517000000000 ] - [ 0.0053023800000000, -0.0068087900000000, 0.0117467500000000 ] - [ 0.0053145800000000, -0.0068674700000000, 0.0117436500000000 ] - [ -0.0059460500000000, -0.0070888000000000, -0.0102427000000000 ] - [ -0.0052578700000000, -0.0068916000000000, -0.0105722900000000 ] - [ -0.0055990000000000, -0.0071685800000000, -0.0102378800000000 ] - [ -0.0055153600000000, -0.0070179900000000, -0.0105753800000000 ] - [ -0.0091446500000000, 0.0110159200000000, -0.0032635300000000 ] - [ -0.0049627000000000, 0.0070377700000000, -0.0104130100000000 ] - [ -0.0033707000000000, 0.0040643800000000, -0.0033506400000000 ] - [ -0.0053737400000000, 0.0069623000000000, -0.0104077700000000 ] - [ 0.0057100900000000, 0.0075392600000000, 0.0092177300000000 ] - [ 0.0047448700000000, 0.0062708000000000, 0.0092115900000000 ] - [ 0.0053174100000000, 0.0068418000000000, 0.0111853100000000 ] - [ 0.0054500500000000, 0.0070224200000000, 0.0111891000000000 ] - [ -0.0015569200000000, 0.0087112300000000, 0.0164776700000000 ] - [ -0.0058931900000000, 0.0069959600000000, 0.0104650100000000 ] - [ -0.0088287700000000, 0.0056245900000000, 0.0128161600000000 ] - [ -0.0021422700000000, 0.0063190300000000, 0.0127645900000000 ] - [ 0.0057522500000000, 0.0063939300000000, -0.0125759700000000 ] - [ 0.0055679500000000, 0.0070121100000000, -0.0108640600000000 ] - [ 0.0055806000000000, 0.0070857300000000, -0.0094592300000000 ] - [ 0.0057584200000000, 0.0069689100000000, -0.0101475300000000 ] - [ 0.0050176300000000, -0.0028964900000000, 0.0051395600000000 ] - [ 0.0005560700000000, -0.0006056200000000, 0.0020298500000000 ] - [ 0.0014630300000000, 0.0007019800000000, -0.0027995700000000 ] - [ -0.0021654600000000, 0.0006881700000000, -0.0015401300000000 ] - [ 0.0002129800000000, -0.0001160300000000, 0.0010520300000000 ] - [ 0.0001338800000000, -0.0000739800000000, 0.0006684300000000 ] - [ 0.0001823300000000, 0.0001239500000000, -0.0008382200000000 ] - [ -0.0005885500000000, -0.0000438500000000, -0.0006025000000000 ] - [ 0.0138392700000000, 0.0043351000000000, 0.0258554100000000 ] - [ -0.0004086500000000, 0.0000477100000000, 0.0002436900000000 ] - [ 0.0013573800000000, -0.0002470400000000, -0.0021276000000000 ] - [ -0.0005159100000000, -0.0004620900000000, -0.0015376900000000 ] - [ -0.0003791800000000, 0.0012354600000000, 0.0016589100000000 ] - [ 0.0000130300000000, 0.0000132100000000, 0.0002498700000000 ] - [ 0.0003550400000000, -0.0009614600000000, -0.0010581700000000 ] - [ -0.0000856300000000, 0.0001057800000000, -0.0005544200000000 ] - [ -0.0129916700000000, -0.0045566200000000, 0.0002617400000000 ] - [ -0.0132725300000000, 0.0005601000000000, -0.0078497300000000 ] - [ -0.0128980700000000, -0.0003299000000000, -0.0100866800000000 ] - [ -0.0127037500000000, 0.0000031400000000, -0.0084697700000000 ] - [ 0.0111862400000000, -0.0006738900000000, 0.0088276100000000 ] - [ 0.0136491300000000, -0.0007723900000000, 0.0098233500000000 ] - [ 0.0129685800000000, 0.0004491700000000, 0.0069867200000000 ] - [ 0.0113898700000000, 0.0013566100000000, 0.0064845900000000 ] - [ -0.0157885600000000, 0.0042005000000000, 0.0134414000000000 ] - [ -0.0137717800000000, -0.0001561900000000, 0.0090163600000000 ] - [ -0.0132507100000000, -0.0000329400000000, 0.0052479000000000 ] - [ -0.0121349800000000, 0.0000126900000000, 0.0075143600000000 ] - [ 0.0125547100000000, -0.0014485800000000, -0.0100445400000000 ] - [ 0.0123197700000000, -0.0001302700000000, -0.0084227400000000 ] - [ 0.0150955300000000, 0.0052366300000000, -0.0075536500000000 ] - [ 0.0117449900000000, 0.0004374700000000, -0.0073079100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0055906600000000, 0.0023696000000000, 0.0033413200000000 ] - [ -0.0050515000000000, -0.0001020800000000, 0.0024948200000000 ] - [ -0.0040657000000000, -0.0002887500000000, -0.0000298900000000 ] - [ -0.0049506000000000, -0.0002600600000000, 0.0011513600000000 ] - [ 0.0043028700000000, 0.0002747400000000, -0.0019147900000000 ] - [ 0.0055657300000000, 0.0001196900000000, -0.0035768700000000 ] - [ 0.0056023300000000, 0.0000155000000000, -0.0019159500000000 ] - [ 0.0021512100000000, -0.0028139500000000, -0.0030144100000000 ] - [ -0.0055748600000000, -0.0028521000000000, -0.0000725500000000 ] - [ -0.0045911300000000, 0.0000453600000000, -0.0013544400000000 ] - [ -0.0047421500000000, 0.0000465600000000, -0.0029034100000000 ] - [ -0.0051356300000000, 0.0001248700000000, -0.0024489900000000 ] - [ 0.0022263300000000, 0.0046366400000000, -0.0043563800000000 ] - [ 0.0045864700000000, -0.0000361200000000, 0.0018233900000000 ] - [ 0.0050099500000000, -0.0012478700000000, -0.0009179500000000 ] - [ 0.0043816700000000, -0.0001267700000000, 0.0014780000000000 ] - [ 0.0300775500000000, -0.0012778500000000, 0.0586842200000000 ] - [ 0.0052191200000000, -0.0068570900000000, -0.0101017500000000 ] - [ 0.0055004200000000, -0.0068746000000000, -0.0119319000000000 ] - [ 0.0049106700000000, -0.0069527000000000, -0.0112645300000000 ] - [ -0.0061796400000000, -0.0070226800000000, 0.0104389700000000 ] - [ -0.0053231700000000, -0.0069160600000000, 0.0104686900000000 ] - [ -0.0048982100000000, -0.0069054200000000, 0.0104892200000000 ] - [ -0.0060016400000000, -0.0068973600000000, 0.0104755500000000 ] - [ 0.0019689200000000, -0.0062696000000000, 0.0120865900000000 ] - [ 0.0061961200000000, -0.0077501600000000, 0.0120992000000000 ] - [ 0.0057344800000000, -0.0071363500000000, 0.0093253600000000 ] - [ 0.0057188100000000, -0.0070750500000000, 0.0093177900000000 ] - [ -0.0050877100000000, -0.0068567800000000, -0.0108286100000000 ] - [ -0.0057737500000000, -0.0070455500000000, -0.0104874900000000 ] - [ -0.0054359400000000, -0.0067744500000000, -0.0108207900000000 ] - [ -0.0055167100000000, -0.0069295000000000, -0.0104937800000000 ] - [ -0.0019375900000000, 0.0029806700000000, -0.0177031800000000 ] - [ -0.0060673100000000, 0.0069064900000000, -0.0106591700000000 ] - [ -0.0077016300000000, 0.0099198700000000, -0.0177920700000000 ] - [ -0.0056590200000000, 0.0069743300000000, -0.0106490600000000 ] - [ 0.0053184900000000, 0.0064063400000000, 0.0118517600000000 ] - [ 0.0062843900000000, 0.0076661900000000, 0.0118421600000000 ] - [ 0.0057173500000000, 0.0070963300000000, 0.0098737800000000 ] - [ 0.0055839200000000, 0.0069231300000000, 0.0098805300000000 ] - [ -0.0094613500000000, 0.0052456600000000, 0.0046341500000000 ] - [ -0.0051408000000000, 0.0069463300000000, 0.0105992800000000 ] - [ -0.0021824900000000, 0.0083289800000000, 0.0082468200000000 ] - [ -0.0088792400000000, 0.0076128300000000, 0.0082951400000000 ] - [ 0.0052824000000000, 0.0076093300000000, -0.0084931000000000 ] - [ 0.0054781800000000, 0.0069302000000000, -0.0101930500000000 ] - [ 0.0054596700000000, 0.0068558000000000, -0.0115937800000000 ] - [ 0.0052741000000000, 0.0069717700000000, -0.0109176000000000 ] - [ -0.0052407200000000, 0.0029824500000000, -0.0051383100000000 ] - [ -0.0005620600000000, 0.0006134200000000, -0.0020262900000000 ] - [ -0.0014519900000000, -0.0006907800000000, 0.0027898000000000 ] - [ 0.0021525100000000, -0.0006780200000000, 0.0015385700000000 ] - [ -0.0002300800000000, 0.0001227800000000, -0.0010642100000000 ] - [ -0.0001283500000000, 0.0000783100000000, -0.0006706300000000 ] - [ -0.0001789000000000, -0.0001264200000000, 0.0008372700000000 ] - [ 0.0005871400000000, 0.0000414600000000, 0.0006055800000000 ] - [ -0.0129903700000000, -0.0039675600000000, -0.0248133800000000 ] - [ 0.0004003800000000, -0.0000405400000000, -0.0002333900000000 ] - [ -0.0013563700000000, 0.0002501700000000, 0.0021047500000000 ] - [ 0.0005113800000000, 0.0004620400000000, 0.0015334600000000 ] - [ 0.0003822800000000, -0.0012195300000000, -0.0016303000000000 ] - [ -0.0000127600000000, -0.0000143900000000, -0.0002440300000000 ] - [ -0.0003542400000000, 0.0009649200000000, 0.0010505500000000 ] - [ 0.0000882000000000, -0.0001109500000000, 0.0005550600000000 ] - [ -0.0122675300000000, 0.0043005400000000, -0.0159971400000000 ] - [ -0.0118046100000000, -0.0005604600000000, -0.0081234300000000 ] - [ -0.0121747600000000, 0.0003244600000000, -0.0059057500000000 ] - [ -0.0123721300000000, 0.0000006000000000, -0.0075155400000000 ] - [ 0.0138891100000000, 0.0006653200000000, 0.0071568800000000 ] - [ 0.0114313200000000, 0.0007711400000000, 0.0061708200000000 ] - [ 0.0121075900000000, -0.0004466600000000, 0.0089830800000000 ] - [ 0.0136897600000000, -0.0013621600000000, 0.0094836700000000 ] - [ -0.0092306200000000, -0.0041954000000000, 0.0025798800000000 ] - [ -0.0113076400000000, 0.0001488900000000, 0.0069572400000000 ] - [ -0.0118301600000000, 0.0000267700000000, 0.0107233200000000 ] - [ -0.0129395000000000, -0.0000113900000000, 0.0084621600000000 ] - [ 0.0125169700000000, 0.0014349600000000, -0.0059419200000000 ] - [ 0.0127546400000000, 0.0001331100000000, -0.0075531200000000 ] - [ 0.0099943000000000, -0.0051970500000000, -0.0084694700000000 ] - [ 0.0133244900000000, -0.0004383100000000, -0.0086678000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005351500000000, 0.0020241100000000, 0.0010119600000000 ] - [ -0.0065997600000000, -0.0001084700000000, 0.0026177100000000 ] - [ -0.0037010800000000, -0.0004353000000000, 0.0013232800000000 ] - [ -0.0056891800000000, 0.0000436300000000, 0.0020760500000000 ] - [ 0.0037730300000000, 0.0000368800000000, -0.0014864200000000 ] - [ 0.0057625600000000, -0.0004301100000000, -0.0022404800000000 ] - [ 0.0028575900000000, -0.0000977500000000, -0.0009426000000000 ] - [ 0.0089542300000000, 0.0021806000000000, -0.0024881900000000 ] - [ -0.0064129000000000, -0.0019782200000000, -0.0031392100000000 ] - [ -0.0043969500000000, 0.0010945500000000, -0.0009091000000000 ] - [ -0.0053814300000000, -0.0006873300000000, -0.0014040400000000 ] - [ -0.0051350800000000, 0.0016228700000000, -0.0041545000000000 ] - [ 0.0043213200000000, 0.0016296700000000, -0.0006047300000000 ] - [ 0.0040776200000000, -0.0006933500000000, 0.0021578800000000 ] - [ 0.0050735400000000, 0.0010823800000000, 0.0026530800000000 ] - [ 0.0030489500000000, -0.0019619800000000, 0.0004183900000000 ] - [ 0.0274748000000000, -0.0120753900000000, -0.0050968100000000 ] - [ 0.0020543000000000, -0.0075962700000000, -0.0099912500000000 ] - [ 0.0059719300000000, -0.0064177700000000, -0.0090832700000000 ] - [ 0.0035036300000000, -0.0073774000000000, -0.0126922000000000 ] - [ -0.0064213100000000, -0.0070352300000000, 0.0099495100000000 ] - [ -0.0047981600000000, -0.0068138900000000, 0.0107209600000000 ] - [ -0.0066631800000000, -0.0070094900000000, 0.0106671400000000 ] - [ -0.0041106700000000, -0.0051502900000000, 0.0107569800000000 ] - [ 0.0019768200000000, -0.0068565300000000, 0.0109410700000000 ] - [ 0.0175251700000000, -0.0022816100000000, -0.0026800300000000 ] - [ 0.0035308000000000, -0.0066779800000000, 0.0110582900000000 ] - [ 0.0081659800000000, -0.0075965700000000, 0.0091856500000000 ] - [ -0.0043721900000000, -0.0069667400000000, -0.0108937300000000 ] - [ -0.0065892700000000, -0.0070144500000000, -0.0104474300000000 ] - [ -0.0039383600000000, -0.0084332300000000, -0.0101631400000000 ] - [ -0.0070067400000000, -0.0067720400000000, -0.0105600800000000 ] - [ -0.0028708300000000, 0.0063380300000000, -0.0119078800000000 ] - [ -0.0075107200000000, 0.0072718800000000, -0.0100257600000000 ] - [ 0.0066276700000000, 0.0118035200000000, -0.0241356700000000 ] - [ -0.0090616200000000, 0.0070857500000000, -0.0101303200000000 ] - [ 0.0040272800000000, 0.0071803300000000, 0.0105269500000000 ] - [ 0.0070928300000000, 0.0055177900000000, 0.0109288100000000 ] - [ 0.0044502400000000, 0.0069313400000000, 0.0106298300000000 ] - [ 0.0066626900000000, 0.0069814900000000, 0.0101865900000000 ] - [ -0.0075448600000000, 0.0065656300000000, 0.0083748600000000 ] - [ -0.0050660800000000, 0.0075288900000000, 0.0120025400000000 ] - [ -0.0089699000000000, 0.0063440200000000, 0.0111024000000000 ] - [ 0.0152225800000000, 0.0022281800000000, 0.0153692500000000 ] - [ 0.0069440100000000, 0.0088204400000000, -0.0103086100000000 ] - [ 0.0043817700000000, 0.0069384300000000, -0.0104065100000000 ] - [ 0.0062494200000000, 0.0071324200000000, -0.0103567500000000 ] - [ 0.0046177200000000, 0.0069107900000000, -0.0111287300000000 ] - [ -0.0915057900000000, -0.0126597400000000, 0.0069825900000000 ] - [ 0.0044376200000000, 0.0004471400000000, -0.0005425100000000 ] - [ -0.0029653300000000, -0.0004285700000000, 0.0006869800000000 ] - [ 0.0029315600000000, -0.0002713800000000, 0.0001179100000000 ] - [ -0.0030721400000000, 0.0025571700000000, -0.0014611200000000 ] - [ 0.0020084000000000, -0.0005239900000000, -0.0001970300000000 ] - [ -0.0014264300000000, 0.0005608800000000, 0.0001758100000000 ] - [ 0.0016779700000000, -0.0000099200000000, 0.0001263300000000 ] - [ 0.0060291400000000, 0.0035764900000000, 0.0103213200000000 ] - [ 0.0060144300000000, -0.0014293200000000, -0.0035968800000000 ] - [ 0.0059905700000000, -0.0014204000000000, -0.0035929900000000 ] - [ 0.0059742000000000, 0.0035657100000000, 0.0102687300000000 ] - [ 0.0002172100000000, -0.0001673700000000, 0.0007671900000000 ] - [ 0.0002208300000000, -0.0003609900000000, -0.0004204500000000 ] - [ 0.0002159200000000, -0.0003645700000000, -0.0004110600000000 ] - [ 0.0002228600000000, -0.0001592300000000, 0.0007648900000000 ] - [ -0.0227581400000000, -0.0015332200000000, -0.0042492200000000 ] - [ -0.0100685600000000, 0.0001293500000000, -0.0081606100000000 ] - [ -0.0162883500000000, -0.0022241600000000, -0.0080916000000000 ] - [ -0.0099572900000000, 0.0000009700000000, -0.0079330700000000 ] - [ 0.0151253800000000, 0.0000000900000000, 0.0080442800000000 ] - [ 0.0088053900000000, -0.0022149400000000, 0.0078567600000000 ] - [ 0.0150070600000000, 0.0001303400000000, 0.0078152100000000 ] - [ 0.0023746900000000, -0.0015218200000000, 0.0117339000000000 ] - [ -0.0054427500000000, -0.0044533300000000, 0.0057706500000000 ] - [ -0.0056841100000000, 0.0099255200000000, 0.0072485900000000 ] - [ -0.0113085500000000, -0.0002061700000000, 0.0087936500000000 ] - [ -0.0131302400000000, 0.0004109600000000, 0.0080095100000000 ] - [ 0.0119487000000000, 0.0004155900000000, -0.0079637400000000 ] - [ 0.0137714500000000, -0.0002049900000000, -0.0071887900000000 ] - [ 0.0194637400000000, 0.0100488200000000, -0.0087512600000000 ] - [ 0.0195975000000000, -0.0044411800000000, -0.0102056300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012558100000000, 0.0233634300000000, 0.0119464500000000 ] - [ -0.0046325100000000, 0.0000422300000000, 0.0015952300000000 ] - [ -0.0047910400000000, -0.0001212900000000, 0.0024717100000000 ] - [ -0.0047542700000000, -0.0000165600000000, 0.0020276600000000 ] - [ 0.0047081500000000, -0.0000248600000000, -0.0015241400000000 ] - [ 0.0046702300000000, -0.0001142500000000, -0.0010781300000000 ] - [ 0.0048283200000000, 0.0000549200000000, -0.0019577500000000 ] - [ 0.0079813700000000, 0.0218170000000000, 0.0077697700000000 ] - [ -0.0057038900000000, 0.0006505400000000, -0.0029383900000000 ] - [ -0.0040720600000000, 0.0009240500000000, -0.0023158300000000 ] - [ -0.0048245700000000, -0.0003099900000000, -0.0015527300000000 ] - [ -0.0043074500000000, -0.0004218200000000, -0.0012212500000000 ] - [ 0.0051549500000000, -0.0004272800000000, 0.0023343200000000 ] - [ 0.0046393500000000, -0.0003228500000000, 0.0019995700000000 ] - [ 0.0053765500000000, 0.0009144800000000, 0.0012331100000000 ] - [ 0.0037664100000000, 0.0006447000000000, 0.0006159600000000 ] - [ 0.0015766500000000, -0.0026568700000000, -0.0134715100000000 ] - [ 0.0042573000000000, -0.0061020500000000, -0.0111422300000000 ] - [ 0.0056432100000000, -0.0058780000000000, -0.0098405600000000 ] - [ 0.0060413000000000, -0.0066849200000000, -0.0098463300000000 ] - [ -0.0054823900000000, -0.0070540700000000, 0.0105733600000000 ] - [ -0.0052175000000000, -0.0076382600000000, 0.0104010700000000 ] - [ -0.0062007200000000, -0.0075336000000000, 0.0106046100000000 ] - [ -0.0055784200000000, -0.0094456900000000, 0.0106570500000000 ] - [ 0.0063201600000000, -0.0069261200000000, 0.0104836000000000 ] - [ 0.0083746700000000, -0.0010204400000000, 0.0063460400000000 ] - [ 0.0049614500000000, -0.0066465800000000, 0.0110006100000000 ] - [ 0.0051609000000000, -0.0058814000000000, 0.0107886800000000 ] - [ -0.0058589900000000, -0.0076020200000000, -0.0115047500000000 ] - [ -0.0056064100000000, -0.0071288700000000, -0.0104302600000000 ] - [ -0.0054369000000000, -0.0100570600000000, -0.0092989100000000 ] - [ -0.0055067100000000, -0.0071682800000000, -0.0105267900000000 ] - [ -0.0058874900000000, 0.0080709200000000, -0.0102839800000000 ] - [ -0.0060798800000000, 0.0073044300000000, -0.0100713400000000 ] - [ -0.0027051300000000, 0.0128695400000000, -0.0146465200000000 ] - [ -0.0047261000000000, 0.0070156400000000, -0.0105760200000000 ] - [ 0.0055253400000000, 0.0067805600000000, 0.0105516000000000 ] - [ 0.0056030100000000, 0.0038683500000000, 0.0117607100000000 ] - [ 0.0054249200000000, 0.0068142900000000, 0.0106394700000000 ] - [ 0.0051801400000000, 0.0063517200000000, 0.0095768100000000 ] - [ -0.0049998900000000, 0.0072643300000000, 0.0112274500000000 ] - [ -0.0053871000000000, 0.0080766400000000, 0.0112403100000000 ] - [ -0.0067727300000000, 0.0078526800000000, 0.0099360500000000 ] - [ -0.0094337600000000, 0.0112413700000000, 0.0075857000000000 ] - [ 0.0054564000000000, 0.0044775900000000, -0.0104177800000000 ] - [ 0.0048515300000000, 0.0064144400000000, -0.0104568800000000 ] - [ 0.0058239900000000, 0.0063119000000000, -0.0106571700000000 ] - [ 0.0055563900000000, 0.0068902500000000, -0.0104964600000000 ] - [ -0.0126723800000000, -0.0930233700000000, 0.0087577500000000 ] - [ 0.0004550700000000, -0.0005353400000000, 0.0011009100000000 ] - [ -0.0004265700000000, -0.0001174400000000, -0.0003274600000000 ] - [ -0.0002696300000000, 0.0003359100000000, -0.0006398700000000 ] - [ -0.0025620900000000, 0.0232079500000000, -0.0080448300000000 ] - [ 0.0005256300000000, 0.0003357200000000, 0.0004303600000000 ] - [ -0.0005653700000000, 0.0007426300000000, 0.0008467800000000 ] - [ 0.0000087900000000, -0.0000249300000000, -0.0001051400000000 ] - [ -0.0014293500000000, -0.0014738500000000, -0.0028634300000000 ] - [ 0.0035836800000000, -0.0014764600000000, -0.0016497000000000 ] - [ 0.0035558600000000, -0.0014581000000000, -0.0016390000000000 ] - [ -0.0014195800000000, -0.0014574000000000, -0.0028391200000000 ] - [ 0.0003667900000000, 0.0006095900000000, -0.0000352400000000 ] - [ 0.0001555500000000, 0.0006158100000000, -0.0002671900000000 ] - [ 0.0001647200000000, 0.0006105000000000, -0.0002619300000000 ] - [ 0.0003661600000000, 0.0006126200000000, -0.0000370400000000 ] - [ -0.0149040800000000, 0.0046626500000000, -0.0146597400000000 ] - [ -0.0124301200000000, 0.0002352200000000, -0.0082994300000000 ] - [ -0.0174099900000000, -0.0021435800000000, -0.0005064200000000 ] - [ -0.0123485200000000, -0.0001966500000000, -0.0077317500000000 ] - [ 0.0127336000000000, -0.0002008300000000, 0.0082425700000000 ] - [ 0.0076368800000000, -0.0021365600000000, 0.0155401100000000 ] - [ 0.0126533800000000, 0.0002324800000000, 0.0076739000000000 ] - [ 0.0101553400000000, 0.0046830400000000, 0.0012393200000000 ] - [ -0.0144033300000000, 0.0017478600000000, 0.0086300100000000 ] - [ 0.0001795600000000, 0.0029368900000000, 0.0062030000000000 ] - [ -0.0125352200000000, -0.0001702000000000, 0.0077187700000000 ] - [ -0.0122677800000000, -0.0002414600000000, 0.0079028300000000 ] - [ 0.0128168200000000, -0.0002453900000000, -0.0080717200000000 ] - [ 0.0125459000000000, -0.0001703000000000, -0.0082515500000000 ] - [ 0.0253918000000000, 0.0029455300000000, -0.0098106100000000 ] - [ 0.0106875300000000, 0.0017245700000000, -0.0073562900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0052766800000000, 0.0087542700000000, 0.0107850800000000 ] - [ -0.0052626800000000, -0.0001659500000000, 0.0026850200000000 ] - [ -0.0044540800000000, 0.0003500600000000, -0.0006815500000000 ] - [ -0.0044752600000000, 0.0000240100000000, 0.0009698800000000 ] - [ 0.0049901300000000, 0.0000100200000000, -0.0025536300000000 ] - [ 0.0050093600000000, 0.0003605000000000, -0.0042153600000000 ] - [ 0.0042036200000000, -0.0001486500000000, -0.0008372500000000 ] - [ 0.0041881800000000, 0.0086700600000000, 0.0072992500000000 ] - [ -0.0053459800000000, -0.0011009000000000, -0.0013978100000000 ] - [ -0.0033141700000000, -0.0016796800000000, -0.0006836800000000 ] - [ -0.0037415700000000, 0.0011604100000000, -0.0029987600000000 ] - [ -0.0060996400000000, 0.0005494800000000, -0.0035102500000000 ] - [ 0.0033581000000000, 0.0005561100000000, 0.0000086300000000 ] - [ 0.0057230700000000, 0.0011546500000000, 0.0005250500000000 ] - [ 0.0061486800000000, -0.0016745200000000, 0.0028373800000000 ] - [ 0.0041196800000000, -0.0010984200000000, 0.0021251000000000 ] - [ 0.0130456800000000, -0.0112141800000000, -0.0053762200000000 ] - [ 0.0072012600000000, -0.0070102600000000, -0.0084956400000000 ] - [ 0.0057773400000000, -0.0074215300000000, -0.0133141500000000 ] - [ 0.0049177500000000, -0.0072093100000000, -0.0120613900000000 ] - [ -0.0057535800000000, -0.0069409600000000, 0.0099269000000000 ] - [ -0.0056315600000000, -0.0072214800000000, 0.0096867600000000 ] - [ -0.0051709100000000, -0.0068671300000000, 0.0111836900000000 ] - [ -0.0054509900000000, -0.0064055500000000, 0.0115793200000000 ] - [ 0.0041196700000000, -0.0070603100000000, 0.0107575400000000 ] - [ -0.0064766100000000, -0.0141750500000000, 0.0363963000000000 ] - [ 0.0073380600000000, -0.0074205900000000, 0.0089900300000000 ] - [ 0.0050796000000000, -0.0075360500000000, 0.0083958300000000 ] - [ -0.0057642100000000, -0.0070266100000000, -0.0115854200000000 ] - [ -0.0050479500000000, -0.0069239600000000, -0.0110717100000000 ] - [ -0.0054297600000000, -0.0059107000000000, -0.0088810500000000 ] - [ -0.0058767200000000, -0.0067555500000000, -0.0102793300000000 ] - [ -0.0059597200000000, 0.0064025600000000, -0.0126365400000000 ] - [ -0.0036859500000000, 0.0065153900000000, -0.0120673100000000 ] - [ -0.0167043900000000, 0.0001337700000000, 0.0142650900000000 ] - [ -0.0069215000000000, 0.0068717400000000, -0.0102798700000000 ] - [ 0.0051552100000000, 0.0071864000000000, 0.0107782300000000 ] - [ 0.0055994600000000, 0.0080411300000000, 0.0121674100000000 ] - [ 0.0059837300000000, 0.0070100100000000, 0.0099707600000000 ] - [ 0.0052714400000000, 0.0069157300000000, 0.0094681500000000 ] - [ -0.0061240200000000, 0.0067281100000000, 0.0089874600000000 ] - [ -0.0052461300000000, 0.0065095200000000, 0.0077252500000000 ] - [ -0.0038405900000000, 0.0069233400000000, 0.0125559300000000 ] - [ 0.0018268200000000, 0.0027951400000000, 0.0156586900000000 ] - [ 0.0055807600000000, 0.0075340200000000, -0.0094680100000000 ] - [ 0.0058710200000000, 0.0070720300000000, -0.0098592000000000 ] - [ 0.0054085800000000, 0.0067152200000000, -0.0113604600000000 ] - [ 0.0052734500000000, 0.0069939800000000, -0.0111279400000000 ] - [ 0.0069985900000000, 0.0087736400000000, -0.0893607300000000 ] - [ -0.0005433000000000, 0.0011024800000000, -0.0019288700000000 ] - [ 0.0006925000000000, -0.0003266500000000, 0.0039322800000000 ] - [ 0.0001185200000000, -0.0006399600000000, 0.0023081700000000 ] - [ -0.0014630600000000, 0.0080503200000000, -0.0059073500000000 ] - [ -0.0002023000000000, -0.0004305000000000, -0.0009795900000000 ] - [ 0.0001791500000000, -0.0008476600000000, 0.0017597800000000 ] - [ 0.0001302100000000, 0.0001058100000000, 0.0010953500000000 ] - [ 0.0035934200000000, 0.0016403800000000, 0.0051836100000000 ] - [ -0.0103134600000000, 0.0028560500000000, 0.0052158000000000 ] - [ -0.0102706400000000, 0.0028520100000000, 0.0051835900000000 ] - [ 0.0035949300000000, 0.0016471500000000, 0.0052115700000000 ] - [ 0.0004147200000000, -0.0002622300000000, 0.0004187200000000 ] - [ -0.0007677300000000, -0.0000358800000000, 0.0004251800000000 ] - [ -0.0007661800000000, -0.0000364500000000, 0.0004210100000000 ] - [ 0.0004157100000000, -0.0002655400000000, 0.0004241700000000 ] - [ -0.0072619700000000, -0.0084122500000000, -0.0013129500000000 ] - [ -0.0131143400000000, -0.0004682700000000, -0.0079350500000000 ] - [ -0.0126637900000000, 0.0038994900000000, -0.0033510200000000 ] - [ -0.0123300200000000, 0.0002984400000000, -0.0082242900000000 ] - [ 0.0127323200000000, 0.0002965200000000, 0.0077488700000000 ] - [ 0.0124092500000000, 0.0039429200000000, 0.0126444400000000 ] - [ 0.0119544000000000, -0.0004640200000000, 0.0080411100000000 ] - [ 0.0177356500000000, -0.0083166400000000, 0.0145986300000000 ] - [ -0.0100069700000000, -0.0021330500000000, 0.0049204600000000 ] - [ -0.0125462200000000, -0.0026087200000000, -0.0013682500000000 ] - [ -0.0128625600000000, 0.0005420600000000, 0.0097393000000000 ] - [ -0.0124077500000000, 0.0002403800000000, 0.0103489300000000 ] - [ 0.0126605000000000, 0.0002410600000000, -0.0056291200000000 ] - [ 0.0121985400000000, 0.0005491600000000, -0.0062396600000000 ] - [ 0.0124918000000000, -0.0026155400000000, -0.0173021400000000 ] - [ 0.0150640400000000, -0.0021448400000000, -0.0110681400000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018822900000000, 0.0000000000000000, 0.0006843900000000 ] - [ -0.0059241600000000, 0.0000000000000000, 0.0024154900000000 ] - [ -0.0033838200000000, 0.0000000000000000, 0.0010279800000000 ] - [ -0.0057909500000000, 0.0000000000000000, 0.0019795100000000 ] - [ 0.0030178800000000, 0.0000000000000000, -0.0014930500000000 ] - [ 0.0103745600000000, 0.0000000000000000, -0.0097645100000000 ] - [ 0.0034964900000000, 0.0000000000000000, -0.0011948700000000 ] - [ 0.0065311700000000, 0.0000000000000000, -0.0040682200000000 ] - [ -0.0057821500000000, 0.0000000000000000, -0.0015457800000000 ] - [ -0.0057927100000000, 0.0000000000000000, -0.0019189400000000 ] - [ -0.0045662100000000, 0.0000000000000000, -0.0019744700000000 ] - [ -0.0050153400000000, 0.0000000000000000, -0.0019722400000000 ] - [ 0.0296732100000000, 0.0000000000000000, 0.0145746900000000 ] - [ 0.0030502100000000, 0.0000000000000000, 0.0023255900000000 ] - [ 0.0053445000000000, 0.0000000000000000, 0.0029383600000000 ] - [ 0.0038758800000000, 0.0000000000000000, 0.0006963800000000 ] - [ 0.0136380700000000, -0.0056344500000000, -0.0109556900000000 ] - [ 0.0028957000000000, -0.0067809700000000, -0.0112735200000000 ] - [ 0.0074774200000000, -0.0071609900000000, -0.0109037100000000 ] - [ 0.0041788000000000, -0.0067584000000000, -0.0107058300000000 ] - [ -0.0074834200000000, -0.0058487200000000, 0.0091862100000000 ] - [ -0.0056160100000000, -0.0076434000000000, 0.0116454700000000 ] - [ -0.0061822000000000, -0.0068785000000000, 0.0109695900000000 ] - [ -0.0055120400000000, -0.0076438300000000, 0.0093922300000000 ] - [ 0.0023768700000000, -0.0072546700000000, 0.0117777900000000 ] - [ 0.0208459500000000, -0.0165906000000000, 0.0136935000000000 ] - [ 0.0046803900000000, -0.0074128300000000, 0.0101353800000000 ] - [ 0.0055786100000000, -0.0062286200000000, 0.0112541000000000 ] - [ -0.0006608100000000, -0.0048862800000000, -0.0130779300000000 ] - [ -0.0080784500000000, -0.0073724500000000, -0.0097510700000000 ] - [ -0.0034712500000000, -0.0069213300000000, -0.0105560500000000 ] - [ -0.0066814000000000, -0.0069938000000000, -0.0103211800000000 ] - [ -0.0006608100000000, 0.0048862800000000, -0.0130779300000000 ] - [ -0.0080784500000000, 0.0073724500000000, -0.0097510700000000 ] - [ -0.0034712500000000, 0.0069213300000000, -0.0105560500000000 ] - [ -0.0066814000000000, 0.0069938000000000, -0.0103211800000000 ] - [ 0.0023768700000000, 0.0072546700000000, 0.0117777900000000 ] - [ 0.0208459500000000, 0.0165906000000000, 0.0136935000000000 ] - [ 0.0046803900000000, 0.0074128300000000, 0.0101353800000000 ] - [ 0.0055786100000000, 0.0062286200000000, 0.0112541000000000 ] - [ -0.0074834200000000, 0.0058487200000000, 0.0091862100000000 ] - [ -0.0056160100000000, 0.0076434000000000, 0.0116454700000000 ] - [ -0.0061822000000000, 0.0068785000000000, 0.0109695900000000 ] - [ -0.0055120400000000, 0.0076438300000000, 0.0093922300000000 ] - [ 0.0136380700000000, 0.0056344500000000, -0.0109556900000000 ] - [ 0.0028957000000000, 0.0067809700000000, -0.0112735200000000 ] - [ 0.0074774200000000, 0.0071609900000000, -0.0109037100000000 ] - [ 0.0041788000000000, 0.0067584000000000, -0.0107058300000000 ] - [ -0.0101803500000000, -0.0023890700000000, 0.0052364800000000 ] - [ 0.0024679200000000, 0.0001117000000000, -0.0005843600000000 ] - [ -0.0037385000000000, -0.0048915600000000, -0.0001365500000000 ] - [ 0.0025873800000000, 0.0001920500000000, 0.0002056100000000 ] - [ -0.0101803500000000, 0.0023890700000000, 0.0052364800000000 ] - [ 0.0024679200000000, -0.0001117000000000, -0.0005843600000000 ] - [ -0.0037385000000000, 0.0048915600000000, -0.0001365500000000 ] - [ 0.0025873800000000, -0.0001920500000000, 0.0002056100000000 ] - [ 0.0069209000000000, 0.0128769000000000, 0.0000212000000000 ] - [ 0.0070701000000000, -0.0018508700000000, -0.0025284800000000 ] - [ -0.0005898900000000, 0.0002750100000000, -0.0001270200000000 ] - [ 0.0012321500000000, 0.0000061500000000, 0.0003303600000000 ] - [ 0.0069209000000000, -0.0128769000000000, 0.0000212000000000 ] - [ 0.0070701000000000, 0.0018508700000000, -0.0025284800000000 ] - [ -0.0005898900000000, -0.0002750100000000, -0.0001270200000000 ] - [ 0.0012321500000000, -0.0000061500000000, 0.0003303600000000 ] - [ -0.1046873000000000, 0.0000000000000000, -0.0165677100000000 ] - [ -0.0087683700000000, 0.0000000000000000, -0.0078095500000000 ] - [ -0.0150282100000000, 0.0000000000000000, -0.0083905700000000 ] - [ -0.0109613500000000, 0.0000000000000000, -0.0080194400000000 ] - [ 0.0157394300000000, 0.0000000000000000, 0.0079791000000000 ] - [ 0.0072843400000000, 0.0000000000000000, 0.0041807000000000 ] - [ 0.0134195500000000, 0.0000000000000000, 0.0079388900000000 ] - [ 0.0107275200000000, 0.0000000000000000, 0.0083239100000000 ] - [ -0.0082930000000000, 0.0000000000000000, 0.0039979400000000 ] - [ -0.0083088800000000, 0.0000000000000000, 0.0123221600000000 ] - [ -0.0092173400000000, 0.0000000000000000, 0.0149609900000000 ] - [ -0.0092254100000000, 0.0000000000000000, 0.0053628600000000 ] - [ 0.0118526200000000, 0.0000000000000000, -0.0065240000000000 ] - [ 0.0144263800000000, 0.0000000000000000, -0.0086088600000000 ] - [ 0.0118757600000000, 0.0000000000000000, -0.0108055200000000 ] - [ 0.0144261400000000, 0.0000000000000000, -0.0069042900000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0075872400000000, 0.0000000000000000, 0.0029021700000000 ] - [ -0.0035400200000000, 0.0000000000000000, 0.0011647400000000 ] - [ -0.0060808300000000, 0.0000000000000000, 0.0025540100000000 ] - [ -0.0036734700000000, 0.0000000000000000, 0.0015925400000000 ] - [ 0.0064412400000000, 0.0000000000000000, -0.0020831600000000 ] - [ -0.0009167300000000, 0.0000000000000000, 0.0063933600000000 ] - [ 0.0059676900000000, 0.0000000000000000, -0.0023770700000000 ] - [ 0.0029190800000000, 0.0000000000000000, 0.0004901500000000 ] - [ -0.0036881600000000, 0.0000000000000000, -0.0020251200000000 ] - [ -0.0036725100000000, 0.0000000000000000, -0.0016523500000000 ] - [ -0.0048937600000000, 0.0000000000000000, -0.0015924300000000 ] - [ -0.0044506300000000, 0.0000000000000000, -0.0016020900000000 ] - [ -0.0190963500000000, 0.0000000000000000, -0.0103425700000000 ] - [ 0.0064013600000000, 0.0000000000000000, 0.0012438200000000 ] - [ 0.0041206900000000, 0.0000000000000000, 0.0006374700000000 ] - [ 0.0055856000000000, 0.0000000000000000, 0.0028789000000000 ] - [ -0.0024611300000000, -0.0082063300000000, -0.0102353500000000 ] - [ 0.0081542900000000, -0.0071753900000000, -0.0098068900000000 ] - [ 0.0035795700000000, -0.0067999700000000, -0.0101826500000000 ] - [ 0.0068659800000000, -0.0071957100000000, -0.0103766500000000 ] - [ -0.0035743600000000, -0.0080912900000000, 0.0118911300000000 ] - [ -0.0054401000000000, -0.0063157500000000, 0.0094283000000000 ] - [ -0.0048596800000000, -0.0070774600000000, 0.0101110400000000 ] - [ -0.0055363200000000, -0.0063112900000000, 0.0116937700000000 ] - [ 0.0086624300000000, -0.0067082000000000, 0.0093173800000000 ] - [ -0.0103586900000000, 0.0031590500000000, 0.0071360500000000 ] - [ 0.0063636300000000, -0.0065463600000000, 0.0109442300000000 ] - [ 0.0054611400000000, -0.0077244100000000, 0.0098378000000000 ] - [ -0.0103408200000000, -0.0090986400000000, -0.0079814900000000 ] - [ -0.0029697200000000, -0.0065853500000000, -0.0113358900000000 ] - [ -0.0075796700000000, -0.0070330900000000, -0.0105212700000000 ] - [ -0.0043677600000000, -0.0069623000000000, -0.0107594000000000 ] - [ -0.0103408200000000, 0.0090986400000000, -0.0079814900000000 ] - [ -0.0029697200000000, 0.0065853500000000, -0.0113358900000000 ] - [ -0.0075796700000000, 0.0070330900000000, -0.0105212700000000 ] - [ -0.0043677600000000, 0.0069623000000000, -0.0107594000000000 ] - [ 0.0086624300000000, 0.0067082000000000, 0.0093173800000000 ] - [ -0.0103586900000000, -0.0031590500000000, 0.0071360500000000 ] - [ 0.0063636300000000, 0.0065463600000000, 0.0109442300000000 ] - [ 0.0054611400000000, 0.0077244100000000, 0.0098378000000000 ] - [ -0.0035743600000000, 0.0080912900000000, 0.0118911300000000 ] - [ -0.0054401000000000, 0.0063157500000000, 0.0094283000000000 ] - [ -0.0048596800000000, 0.0070774600000000, 0.0101110400000000 ] - [ -0.0055363200000000, 0.0063112900000000, 0.0116937700000000 ] - [ -0.0024611300000000, 0.0082063300000000, -0.0102353500000000 ] - [ 0.0081542900000000, 0.0071753900000000, -0.0098068900000000 ] - [ 0.0035795700000000, 0.0067999700000000, -0.0101826500000000 ] - [ 0.0068659800000000, 0.0071957100000000, -0.0103766500000000 ] - [ 0.0102037700000000, 0.0023588300000000, -0.0052372500000000 ] - [ -0.0024694900000000, -0.0001110700000000, 0.0005738200000000 ] - [ 0.0037461300000000, 0.0048833900000000, 0.0001180200000000 ] - [ -0.0025813600000000, -0.0001935100000000, -0.0001985500000000 ] - [ 0.0102037700000000, -0.0023588300000000, -0.0052372500000000 ] - [ -0.0024694900000000, 0.0001110700000000, 0.0005738200000000 ] - [ 0.0037461300000000, -0.0048833900000000, 0.0001180200000000 ] - [ -0.0025813600000000, 0.0001935100000000, -0.0001985500000000 ] - [ -0.0068563100000000, -0.0126946200000000, -0.0000329100000000 ] - [ -0.0070828000000000, 0.0018663500000000, 0.0025301400000000 ] - [ 0.0005928000000000, -0.0002757900000000, 0.0001264600000000 ] - [ -0.0012266100000000, -0.0000056500000000, -0.0003348100000000 ] - [ -0.0068563100000000, 0.0126946200000000, -0.0000329100000000 ] - [ -0.0070828000000000, -0.0018663500000000, 0.0025301400000000 ] - [ 0.0005928000000000, 0.0002757900000000, 0.0001264600000000 ] - [ -0.0012266100000000, 0.0000056500000000, -0.0003348100000000 ] - [ 0.0791040000000000, 0.0000000000000000, 0.0004618600000000 ] - [ -0.0163216700000000, 0.0000000000000000, -0.0081513000000000 ] - [ -0.0100783400000000, 0.0000000000000000, -0.0075750000000000 ] - [ -0.0141299500000000, 0.0000000000000000, -0.0079415400000000 ] - [ 0.0093624200000000, 0.0000000000000000, 0.0079754000000000 ] - [ 0.0178396200000000, 0.0000000000000000, 0.0118114900000000 ] - [ 0.0116728000000000, 0.0000000000000000, 0.0080242800000000 ] - [ 0.0143657400000000, 0.0000000000000000, 0.0076296000000000 ] - [ -0.0167906900000000, 0.0000000000000000, 0.0119253100000000 ] - [ -0.0168065300000000, 0.0000000000000000, 0.0036197200000000 ] - [ -0.0158385000000000, 0.0000000000000000, 0.0010491900000000 ] - [ -0.0158459200000000, 0.0000000000000000, 0.0106055000000000 ] - [ 0.0132069400000000, 0.0000000000000000, -0.0094597700000000 ] - [ 0.0106730600000000, 0.0000000000000000, -0.0073503500000000 ] - [ 0.0132290200000000, 0.0000000000000000, -0.0051595900000000 ] - [ 0.0106722700000000, 0.0000000000000000, -0.0090572200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0047358400000000, -0.0027937400000000, 0.0017612000000000 ] - [ -0.0047324200000000, -0.0003975400000000, 0.0017530800000000 ] - [ -0.0047286800000000, -0.0010115600000000, 0.0017477400000000 ] - [ -0.0047325400000000, -0.0001720100000000, 0.0017527600000000 ] - [ 0.0047394500000000, 0.0002621100000000, -0.0017511400000000 ] - [ 0.0047458100000000, 0.0041218100000000, -0.0017630400000000 ] - [ 0.0047311500000000, 0.0002605700000000, -0.0017511400000000 ] - [ 0.0047313300000000, 0.0019206800000000, -0.0017540100000000 ] - [ -0.0047396100000000, -0.0020899400000000, -0.0017504500000000 ] - [ -0.0047315600000000, -0.0014065800000000, -0.0017514000000000 ] - [ -0.0047357800000000, -0.0000990700000000, -0.0017550300000000 ] - [ -0.0047321300000000, -0.0003486800000000, -0.0017522300000000 ] - [ 0.0047314900000000, 0.0052879500000000, 0.0017550000000000 ] - [ 0.0047377500000000, 0.0013661300000000, 0.0017484000000000 ] - [ 0.0047334900000000, 0.0007383700000000, 0.0017568900000000 ] - [ 0.0047366200000000, 0.0002018500000000, 0.0017585100000000 ] - [ 0.0067942500000000, 0.0009664500000000, -0.0150474200000000 ] - [ 0.0065680000000000, -0.0067305300000000, -0.0099632300000000 ] - [ 0.0053409900000000, -0.0065333900000000, -0.0108481500000000 ] - [ 0.0055722500000000, -0.0069208000000000, -0.0105159200000000 ] - [ -0.0049024200000000, -0.0069704900000000, 0.0111922300000000 ] - [ -0.0059725200000000, -0.0074256200000000, 0.0112849200000000 ] - [ -0.0051365700000000, -0.0073272500000000, 0.0100657700000000 ] - [ -0.0062954000000000, -0.0076301400000000, 0.0091653400000000 ] - [ 0.0043658600000000, -0.0064774400000000, 0.0106667800000000 ] - [ -0.0056481300000000, 0.0068067500000000, 0.0062450200000000 ] - [ 0.0054467300000000, -0.0069100200000000, 0.0105096400000000 ] - [ 0.0054716000000000, -0.0064215100000000, 0.0105529100000000 ] - [ -0.0039822200000000, -0.0130181800000000, -0.0053056900000000 ] - [ -0.0062253100000000, -0.0072884200000000, -0.0100794600000000 ] - [ -0.0054384600000000, -0.0077136700000000, -0.0119571300000000 ] - [ -0.0054792200000000, -0.0070549300000000, -0.0106516400000000 ] - [ -0.0070532700000000, 0.0009790400000000, -0.0157391100000000 ] - [ -0.0048028200000000, 0.0066424600000000, -0.0109593400000000 ] - [ -0.0055942200000000, 0.0062131700000000, -0.0090702600000000 ] - [ -0.0055471600000000, 0.0068784300000000, -0.0103838500000000 ] - [ 0.0066546100000000, 0.0074532600000000, 0.0103656700000000 ] - [ 0.0162396400000000, 0.0204717800000000, 0.0146438200000000 ] - [ 0.0055838800000000, 0.0070187100000000, 0.0105299400000000 ] - [ 0.0055556500000000, 0.0075007500000000, 0.0104937500000000 ] - [ -0.0061368600000000, 0.0069647400000000, 0.0098465700000000 ] - [ -0.0050539000000000, 0.0065101700000000, 0.0097467900000000 ] - [ -0.0058881400000000, 0.0066027300000000, 0.0109696500000000 ] - [ -0.0047293600000000, 0.0063004000000000, 0.0118827100000000 ] - [ 0.0043970700000000, 0.0146920500000000, -0.0061946700000000 ] - [ 0.0044677900000000, 0.0072028900000000, -0.0110773800000000 ] - [ 0.0056903100000000, 0.0073888200000000, -0.0101861500000000 ] - [ 0.0054571500000000, 0.0070077000000000, -0.0105222000000000 ] - [ -0.0015383500000000, 0.0046909500000000, -0.0084125200000000 ] - [ 0.0001274800000000, 0.0002376700000000, -0.0004720300000000 ] - [ -0.0022349000000000, -0.0021726500000000, 0.0039386700000000 ] - [ 0.0000001300000000, -0.0002049000000000, 0.0003018800000000 ] - [ 0.0015219700000000, 0.0046579000000000, 0.0083182800000000 ] - [ -0.0001299800000000, 0.0002328500000000, 0.0004635700000000 ] - [ 0.0022052700000000, -0.0021098800000000, -0.0039070900000000 ] - [ -0.0000050800000000, -0.0001967700000000, -0.0002953100000000 ] - [ 0.0100367800000000, 0.0029294900000000, 0.0026158000000000 ] - [ -0.0044537700000000, 0.0017454500000000, 0.0021406900000000 ] - [ 0.0004186100000000, -0.0002470600000000, -0.0002426300000000 ] - [ -0.0002061200000000, -0.0001715400000000, -0.0005537100000000 ] - [ -0.0099360500000000, 0.0029552500000000, -0.0026101500000000 ] - [ 0.0044476800000000, 0.0017323200000000, -0.0021390800000000 ] - [ -0.0004129800000000, -0.0002464100000000, 0.0002381300000000 ] - [ 0.0002074600000000, -0.0001721400000000, 0.0005462800000000 ] - [ -0.0123261800000000, -0.0535990100000000, -0.0075559800000000 ] - [ -0.0125353900000000, -0.0010632600000000, -0.0079870900000000 ] - [ -0.0125367300000000, -0.0004369900000000, -0.0079961800000000 ] - [ -0.0125334600000000, -0.0002535500000000, -0.0079915000000000 ] - [ 0.0125306700000000, 0.0007504700000000, 0.0079893000000000 ] - [ 0.0125252700000000, 0.0068944600000000, 0.0079862500000000 ] - [ 0.0125321200000000, 0.0004914800000000, 0.0079886600000000 ] - [ 0.0125293800000000, 0.0007553800000000, 0.0079862700000000 ] - [ -0.0125262300000000, -0.0050720700000000, 0.0079911600000000 ] - [ -0.0125359500000000, -0.0050736800000000, 0.0079794100000000 ] - [ -0.0125380600000000, 0.0002258200000000, 0.0079681800000000 ] - [ -0.0125152900000000, 0.0002282300000000, 0.0079864100000000 ] - [ 0.0125456100000000, 0.0028974000000000, -0.0079794200000000 ] - [ 0.0125308400000000, 0.0008404400000000, -0.0079871300000000 ] - [ 0.0125360700000000, 0.0028978200000000, -0.0079850000000000 ] - [ 0.0125308400000000, 0.0008383000000000, -0.0079891700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0052257100000000, 0.0000000000000000, 0.0025165300000000 ] - [ -0.0049673200000000, 0.0000000000000000, 0.0019338600000000 ] - [ -0.0047622300000000, 0.0000000000000000, -0.0001126100000000 ] - [ -0.0045056500000000, 0.0000000000000000, 0.0015713000000000 ] - [ 0.0041960400000000, 0.0000000000000000, -0.0015693800000000 ] - [ -0.0062354300000000, 0.0000000000000000, 0.0234897500000000 ] - [ 0.0054636600000000, 0.0000000000000000, -0.0023025800000000 ] - [ 0.0036739400000000, 0.0000000000000000, -0.0068590100000000 ] - [ -0.0043269300000000, 0.0000000000000000, 0.0007524800000000 ] - [ -0.0047340100000000, 0.0000000000000000, -0.0009218100000000 ] - [ -0.0052668300000000, 0.0000000000000000, -0.0030592000000000 ] - [ -0.0047271600000000, 0.0000000000000000, -0.0024128500000000 ] - [ 0.0193465400000000, 0.0000000000000000, 0.0124108900000000 ] - [ 0.0049812100000000, 0.0000000000000000, 0.0038878100000000 ] - [ 0.0046725900000000, 0.0000000000000000, 0.0000668900000000 ] - [ 0.0042322800000000, 0.0000000000000000, 0.0006088200000000 ] - [ 0.0050603900000000, -0.0096794400000000, -0.0025158200000000 ] - [ 0.0048289400000000, -0.0068239200000000, -0.0103948500000000 ] - [ 0.0039114300000000, -0.0070634700000000, -0.0126215200000000 ] - [ 0.0063136100000000, -0.0075809000000000, -0.0110095300000000 ] - [ -0.0060449300000000, -0.0069220700000000, 0.0113647000000000 ] - [ -0.0036185300000000, -0.0061184800000000, 0.0123658900000000 ] - [ -0.0049185500000000, -0.0070357900000000, 0.0095272000000000 ] - [ -0.0066566900000000, -0.0073465700000000, 0.0090291300000000 ] - [ 0.0055617600000000, -0.0070855400000000, 0.0115665200000000 ] - [ 0.0086606100000000, -0.0101604800000000, 0.0159661800000000 ] - [ 0.0053678500000000, -0.0071015000000000, 0.0100616400000000 ] - [ 0.0067033900000000, -0.0077625500000000, 0.0077928100000000 ] - [ -0.0071149000000000, -0.0035662400000000, -0.0100514500000000 ] - [ -0.0060152800000000, -0.0071299400000000, -0.0098505700000000 ] - [ -0.0052717600000000, -0.0072757200000000, -0.0125941900000000 ] - [ -0.0052956100000000, -0.0069426000000000, -0.0109691000000000 ] - [ -0.0071149000000000, 0.0035662400000000, -0.0100514500000000 ] - [ -0.0060152800000000, 0.0071299400000000, -0.0098505700000000 ] - [ -0.0052717600000000, 0.0072757200000000, -0.0125941900000000 ] - [ -0.0052956100000000, 0.0069426000000000, -0.0109691000000000 ] - [ 0.0055617600000000, 0.0070855400000000, 0.0115665200000000 ] - [ 0.0086606100000000, 0.0101604800000000, 0.0159661800000000 ] - [ 0.0053678500000000, 0.0071015000000000, 0.0100616400000000 ] - [ 0.0067033900000000, 0.0077625500000000, 0.0077928100000000 ] - [ -0.0060449300000000, 0.0069220700000000, 0.0113647000000000 ] - [ -0.0036185300000000, 0.0061184800000000, 0.0123658900000000 ] - [ -0.0049185500000000, 0.0070357900000000, 0.0095272000000000 ] - [ -0.0066566900000000, 0.0073465700000000, 0.0090291300000000 ] - [ 0.0050603900000000, 0.0096794400000000, -0.0025158200000000 ] - [ 0.0048289400000000, 0.0068239200000000, -0.0103948500000000 ] - [ 0.0039114300000000, 0.0070634700000000, -0.0126215200000000 ] - [ 0.0063136100000000, 0.0075809000000000, -0.0110095300000000 ] - [ 0.0037253900000000, -0.0066618200000000, 0.0066230800000000 ] - [ -0.0001736200000000, -0.0003103800000000, 0.0000476900000000 ] - [ -0.0001153100000000, 0.0075557200000000, 0.0046688100000000 ] - [ 0.0000566800000000, 0.0002558900000000, -0.0002388100000000 ] - [ 0.0037253900000000, 0.0066618200000000, 0.0066230800000000 ] - [ -0.0001736200000000, 0.0003103800000000, 0.0000476900000000 ] - [ -0.0001153100000000, -0.0075557200000000, 0.0046688100000000 ] - [ 0.0000566800000000, -0.0002558900000000, -0.0002388100000000 ] - [ 0.0007395700000000, 0.0017858800000000, -0.0093437800000000 ] - [ 0.0022333900000000, -0.0006409400000000, -0.0030895700000000 ] - [ -0.0000228200000000, 0.0000860900000000, 0.0023661000000000 ] - [ -0.0008080600000000, 0.0002704600000000, 0.0017544600000000 ] - [ 0.0007395700000000, -0.0017858800000000, -0.0093437800000000 ] - [ 0.0022333900000000, 0.0006409400000000, -0.0030895700000000 ] - [ -0.0000228200000000, -0.0000860900000000, 0.0023661000000000 ] - [ -0.0008080600000000, -0.0002704600000000, 0.0017544600000000 ] - [ -0.0209366300000000, 0.0000000000000000, -0.0745696300000000 ] - [ -0.0123654200000000, 0.0000000000000000, -0.0085919000000000 ] - [ -0.0129325700000000, 0.0000000000000000, -0.0023635300000000 ] - [ -0.0125773200000000, 0.0000000000000000, -0.0071053000000000 ] - [ 0.0125378800000000, 0.0000000000000000, 0.0074511700000000 ] - [ 0.0087181400000000, 0.0000000000000000, 0.0027759900000000 ] - [ 0.0124928900000000, 0.0000000000000000, 0.0087955700000000 ] - [ 0.0128827000000000, 0.0000000000000000, 0.0105275100000000 ] - [ -0.0168908100000000, 0.0000000000000000, 0.0090732400000000 ] - [ -0.0085861300000000, 0.0000000000000000, 0.0090890500000000 ] - [ -0.0099068900000000, 0.0000000000000000, 0.0104034900000000 ] - [ -0.0195180700000000, 0.0000000000000000, 0.0104220100000000 ] - [ 0.0153594400000000, 0.0000000000000000, -0.0056259400000000 ] - [ 0.0114550100000000, 0.0000000000000000, -0.0077874300000000 ] - [ 0.0110715000000000, 0.0000000000000000, -0.0056193300000000 ] - [ 0.0131673500000000, 0.0000000000000000, -0.0077859300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0042351100000000, 0.0000000000000000, 0.0010260000000000 ] - [ -0.0044940500000000, 0.0000000000000000, 0.0016082000000000 ] - [ -0.0047083500000000, 0.0000000000000000, 0.0036505700000000 ] - [ -0.0049537000000000, 0.0000000000000000, 0.0019727300000000 ] - [ 0.0052657200000000, 0.0000000000000000, -0.0019703200000000 ] - [ 0.0150686000000000, 0.0000000000000000, -0.0258115400000000 ] - [ 0.0039993400000000, 0.0000000000000000, -0.0012440000000000 ] - [ 0.0058155100000000, 0.0000000000000000, 0.0033991900000000 ] - [ -0.0051513200000000, 0.0000000000000000, -0.0042826100000000 ] - [ -0.0047321400000000, 0.0000000000000000, -0.0026098500000000 ] - [ -0.0042022100000000, 0.0000000000000000, -0.0004762100000000 ] - [ -0.0047357200000000, 0.0000000000000000, -0.0011300300000000 ] - [ -0.0096488700000000, 0.0000000000000000, -0.0088937800000000 ] - [ 0.0044927700000000, 0.0000000000000000, -0.0003341000000000 ] - [ 0.0047877200000000, 0.0000000000000000, 0.0034668700000000 ] - [ 0.0052391400000000, 0.0000000000000000, 0.0029287600000000 ] - [ 0.0061866800000000, -0.0040063300000000, -0.0187771900000000 ] - [ 0.0062051500000000, -0.0071170000000000, -0.0106673100000000 ] - [ 0.0071113100000000, -0.0068812200000000, -0.0084380800000000 ] - [ 0.0047331200000000, -0.0063657800000000, -0.0100521100000000 ] - [ -0.0050011700000000, -0.0070148100000000, 0.0096930600000000 ] - [ -0.0074057800000000, -0.0078111400000000, 0.0087108800000000 ] - [ -0.0061170500000000, -0.0069059100000000, 0.0115200700000000 ] - [ -0.0043760300000000, -0.0065946600000000, 0.0120273700000000 ] - [ 0.0054626900000000, -0.0068565900000000, 0.0095015400000000 ] - [ 0.0023162600000000, -0.0037434400000000, 0.0050913800000000 ] - [ 0.0056597700000000, -0.0068426500000000, 0.0110061100000000 ] - [ 0.0043422500000000, -0.0061853700000000, 0.0132671600000000 ] - [ -0.0039178900000000, -0.0103635800000000, -0.0109668800000000 ] - [ -0.0050204400000000, -0.0068131000000000, -0.0112093100000000 ] - [ -0.0057662400000000, -0.0066634100000000, -0.0084803800000000 ] - [ -0.0057368800000000, -0.0070005200000000, -0.0100966000000000 ] - [ -0.0039178900000000, 0.0103635800000000, -0.0109668800000000 ] - [ -0.0050204400000000, 0.0068131000000000, -0.0112093100000000 ] - [ -0.0057662400000000, 0.0066634100000000, -0.0084803800000000 ] - [ -0.0057368800000000, 0.0070005200000000, -0.0100966000000000 ] - [ 0.0054626900000000, 0.0068565900000000, 0.0095015400000000 ] - [ 0.0023162600000000, 0.0037434400000000, 0.0050913800000000 ] - [ 0.0056597700000000, 0.0068426500000000, 0.0110061100000000 ] - [ 0.0043422500000000, 0.0061853700000000, 0.0132671600000000 ] - [ -0.0050011700000000, 0.0070148100000000, 0.0096930600000000 ] - [ -0.0074057800000000, 0.0078111400000000, 0.0087108800000000 ] - [ -0.0061170500000000, 0.0069059100000000, 0.0115200700000000 ] - [ -0.0043760300000000, 0.0065946600000000, 0.0120273700000000 ] - [ 0.0061866800000000, 0.0040063300000000, -0.0187771900000000 ] - [ 0.0062051500000000, 0.0071170000000000, -0.0106673100000000 ] - [ 0.0071113100000000, 0.0068812200000000, -0.0084380800000000 ] - [ 0.0047331200000000, 0.0063657800000000, -0.0100521100000000 ] - [ -0.0037619600000000, 0.0067594300000000, -0.0066560200000000 ] - [ 0.0001722500000000, 0.0003136100000000, -0.0000551700000000 ] - [ 0.0001195200000000, -0.0074753300000000, -0.0046273000000000 ] - [ -0.0000568300000000, -0.0002531100000000, 0.0002355500000000 ] - [ -0.0037619600000000, -0.0067594300000000, -0.0066560200000000 ] - [ 0.0001722500000000, -0.0003136100000000, -0.0000551700000000 ] - [ 0.0001195200000000, 0.0074753300000000, -0.0046273000000000 ] - [ -0.0000568300000000, 0.0002531100000000, 0.0002355500000000 ] - [ -0.0007647800000000, -0.0018160400000000, 0.0093312000000000 ] - [ -0.0022045300000000, 0.0006356300000000, 0.0030579100000000 ] - [ 0.0000284900000000, -0.0000827700000000, -0.0023574400000000 ] - [ 0.0007979000000000, -0.0002672600000000, -0.0017487800000000 ] - [ -0.0007647800000000, 0.0018160400000000, 0.0093312000000000 ] - [ -0.0022045300000000, -0.0006356300000000, 0.0030579100000000 ] - [ 0.0000284900000000, 0.0000827700000000, -0.0023574400000000 ] - [ 0.0007979000000000, 0.0002672600000000, -0.0017487800000000 ] - [ -0.0039266700000000, 0.0000000000000000, 0.0577193900000000 ] - [ -0.0127042800000000, 0.0000000000000000, -0.0073850700000000 ] - [ -0.0121129900000000, 0.0000000000000000, -0.0136238000000000 ] - [ -0.0124956300000000, 0.0000000000000000, -0.0088658000000000 ] - [ 0.0125313000000000, 0.0000000000000000, 0.0085256100000000 ] - [ 0.0163457800000000, 0.0000000000000000, 0.0131744800000000 ] - [ 0.0125758900000000, 0.0000000000000000, 0.0071856300000000 ] - [ 0.0121851300000000, 0.0000000000000000, 0.0054565100000000 ] - [ -0.0081813900000000, 0.0000000000000000, 0.0069065100000000 ] - [ -0.0165069200000000, 0.0000000000000000, 0.0069256300000000 ] - [ -0.0151466500000000, 0.0000000000000000, 0.0055679300000000 ] - [ -0.0056034200000000, 0.0000000000000000, 0.0055867700000000 ] - [ 0.0097106500000000, 0.0000000000000000, -0.0103645600000000 ] - [ 0.0136067200000000, 0.0000000000000000, -0.0081885500000000 ] - [ 0.0140008000000000, 0.0000000000000000, -0.0103566600000000 ] - [ 0.0119027500000000, 0.0000000000000000, -0.0081832100000000 ]