# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4fd44dcd-20bb-4bbe-93c9-b7cf81a8065f/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 Hg6Sb5Br7 / Pa-3 (205) / materials id 23453](https://mdr.nims.go.jp/datasets/54fd2782-50c2-4aa9-ba3c-0677cfec81a0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.014497940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.014497940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.014497940000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.448784740000000, 0.705491540000000, 0.955154780000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.948784740000000, 0.794508460000000, 0.044845220000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.551215260000000, 0.205491540000000, 0.544845220000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.794508460000000, 0.044845220000000, 0.948784740000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.544845220000000, 0.551215260000000, 0.205491540000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.044845220000000, 0.948784740000000, 0.794508460000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.705491540000000, 0.955154780000000, 0.448784740000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.955154780000000, 0.448784740000000, 0.705491540000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.205491540000000, 0.544845220000000, 0.551215260000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.294508460000000, 0.455154780000000, 0.051215260000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.455154780000000, 0.051215260000000, 0.294508460000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.051215260000000, 0.294508460000000, 0.455154780000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.551215260000000, 0.294508460000000, 0.044845220000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.051215260000000, 0.205491540000000, 0.955154780000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.448784740000000, 0.794508460000000, 0.455154780000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.205491540000000, 0.955154780000000, 0.051215260000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.455154780000000, 0.448784740000000, 0.794508460000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.955154780000000, 0.051215260000000, 0.205491540000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.294508460000000, 0.044845220000000, 0.551215260000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.044845220000000, 0.551215260000000, 0.294508460000000 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.794508460000000, 0.455154780000000, 0.448784740000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.705491540000000, 0.544845220000000, 0.948784740000000 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.544845220000000, 0.948784740000000, 0.705491540000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.948784740000000, 0.705491540000000, 0.544845220000000 ] mass: 79.904000 - symbol: Sb # 29 coordinates: [ 0.760900470000000, 0.739099530000000, 0.260900470000000 ] mass: 121.760000 - symbol: Sb # 30 coordinates: [ 0.739099530000000, 0.260900470000000, 0.760900470000000 ] mass: 121.760000 - symbol: Sb # 31 coordinates: [ 0.260900470000000, 0.760900470000000, 0.739099530000000 ] mass: 121.760000 - symbol: Sb # 32 coordinates: [ 0.239099530000000, 0.239099530000000, 0.239099530000000 ] mass: 121.760000 - symbol: Sb # 33 coordinates: [ 0.239099530000000, 0.260900470000000, 0.739099530000000 ] mass: 121.760000 - symbol: Sb # 34 coordinates: [ 0.260900470000000, 0.739099530000000, 0.239099530000000 ] mass: 121.760000 - symbol: Sb # 35 coordinates: [ 0.739099530000000, 0.239099530000000, 0.260900470000000 ] mass: 121.760000 - symbol: Sb # 36 coordinates: [ 0.760900470000000, 0.760900470000000, 0.760900470000000 ] mass: 121.760000 - symbol: Sb # 37 coordinates: [ 0.634768050000000, 0.865231950000000, 0.134768050000000 ] mass: 121.760000 - symbol: Sb # 38 coordinates: [ 0.865231950000000, 0.134768050000000, 0.634768050000000 ] mass: 121.760000 - symbol: Sb # 39 coordinates: [ 0.134768050000000, 0.634768050000000, 0.865231950000000 ] mass: 121.760000 - symbol: Sb # 40 coordinates: [ 0.365231950000000, 0.365231950000000, 0.365231950000000 ] mass: 121.760000 - symbol: Sb # 41 coordinates: [ 0.365231950000000, 0.134768050000000, 0.865231950000000 ] mass: 121.760000 - symbol: Sb # 42 coordinates: [ 0.134768050000000, 0.865231950000000, 0.365231950000000 ] mass: 121.760000 - symbol: Sb # 43 coordinates: [ 0.865231950000000, 0.365231950000000, 0.134768050000000 ] mass: 121.760000 - symbol: Sb # 44 coordinates: [ 0.634768050000000, 0.634768050000000, 0.634768050000000 ] mass: 121.760000 - symbol: Sb # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 48 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Hg # 49 coordinates: [ 0.179698460000000, 0.794864590000000, 0.553532550000000 ] mass: 200.590000 - symbol: Hg # 50 coordinates: [ 0.679698460000000, 0.705135410000000, 0.446467450000000 ] mass: 200.590000 - symbol: Hg # 51 coordinates: [ 0.820301540000000, 0.294864590000000, 0.946467450000000 ] mass: 200.590000 - symbol: Hg # 52 coordinates: [ 0.705135410000000, 0.446467450000000, 0.679698460000000 ] mass: 200.590000 - symbol: Hg # 53 coordinates: [ 0.946467450000000, 0.820301540000000, 0.294864590000000 ] mass: 200.590000 - symbol: Hg # 54 coordinates: [ 0.446467450000000, 0.679698460000000, 0.705135410000000 ] mass: 200.590000 - symbol: Hg # 55 coordinates: [ 0.794864590000000, 0.553532550000000, 0.179698460000000 ] mass: 200.590000 - symbol: Hg # 56 coordinates: [ 0.553532550000000, 0.179698460000000, 0.794864590000000 ] mass: 200.590000 - symbol: Hg # 57 coordinates: [ 0.294864590000000, 0.946467450000000, 0.820301540000000 ] mass: 200.590000 - symbol: Hg # 58 coordinates: [ 0.205135410000000, 0.053532550000000, 0.320301540000000 ] mass: 200.590000 - symbol: Hg # 59 coordinates: [ 0.053532550000000, 0.320301540000000, 0.205135410000000 ] mass: 200.590000 - symbol: Hg # 60 coordinates: [ 0.320301540000000, 0.205135410000000, 0.053532550000000 ] mass: 200.590000 - symbol: Hg # 61 coordinates: [ 0.820301540000000, 0.205135410000000, 0.446467450000000 ] mass: 200.590000 - symbol: Hg # 62 coordinates: [ 0.320301540000000, 0.294864590000000, 0.553532550000000 ] mass: 200.590000 - symbol: Hg # 63 coordinates: [ 0.179698460000000, 0.705135410000000, 0.053532550000000 ] mass: 200.590000 - symbol: Hg # 64 coordinates: [ 0.294864590000000, 0.553532550000000, 0.320301540000000 ] mass: 200.590000 - symbol: Hg # 65 coordinates: [ 0.053532550000000, 0.179698460000000, 0.705135410000000 ] mass: 200.590000 - symbol: Hg # 66 coordinates: [ 0.553532550000000, 0.320301540000000, 0.294864590000000 ] mass: 200.590000 - symbol: Hg # 67 coordinates: [ 0.205135410000000, 0.446467450000000, 0.820301540000000 ] mass: 200.590000 - symbol: Hg # 68 coordinates: [ 0.446467450000000, 0.820301540000000, 0.205135410000000 ] mass: 200.590000 - symbol: Hg # 69 coordinates: [ 0.705135410000000, 0.053532550000000, 0.179698460000000 ] mass: 200.590000 - symbol: Hg # 70 coordinates: [ 0.794864590000000, 0.946467450000000, 0.679698460000000 ] mass: 200.590000 - symbol: Hg # 71 coordinates: [ 0.946467450000000, 0.679698460000000, 0.794864590000000 ] mass: 200.590000 - symbol: Hg # 72 coordinates: [ 0.679698460000000, 0.794864590000000, 0.946467450000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.076837385860772, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.076837385860772, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.076837385860772 ] # c*unit_cell: lattice: - [ 13.014497940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.014497940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.014497940000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.448784740000000, 0.705491540000000, 0.955154780000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.948784740000000, 0.794508460000000, 0.044845220000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.551215260000000, 0.205491540000000, 0.544845220000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.794508460000000, 0.044845220000000, 0.948784740000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.544845220000000, 0.551215260000000, 0.205491540000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.044845220000000, 0.948784740000000, 0.794508460000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.705491540000000, 0.955154780000000, 0.448784740000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.955154780000000, 0.448784740000000, 0.705491540000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.205491540000000, 0.544845220000000, 0.551215260000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.294508460000000, 0.455154780000000, 0.051215260000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.455154780000000, 0.051215260000000, 0.294508460000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.051215260000000, 0.294508460000000, 0.455154780000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.551215260000000, 0.294508460000000, 0.044845220000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.051215260000000, 0.205491540000000, 0.955154780000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.448784740000000, 0.794508460000000, 0.455154780000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.205491540000000, 0.955154780000000, 0.051215260000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.455154780000000, 0.448784740000000, 0.794508460000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.955154780000000, 0.051215260000000, 0.205491540000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.294508460000000, 0.044845220000000, 0.551215260000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.044845220000000, 0.551215260000000, 0.294508460000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.794508460000000, 0.455154780000000, 0.448784740000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.705491540000000, 0.544845220000000, 0.948784740000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.544845220000000, 0.948784740000000, 0.705491540000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.948784740000000, 0.705491540000000, 0.544845220000000 ] mass: 79.904000 reduced_to: 28 - symbol: Sb # 29 coordinates: [ 0.760900470000000, 0.739099530000000, 0.260900470000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 30 coordinates: [ 0.739099530000000, 0.260900470000000, 0.760900470000000 ] mass: 121.760000 reduced_to: 30 - symbol: Sb # 31 coordinates: [ 0.260900470000000, 0.760900470000000, 0.739099530000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 32 coordinates: [ 0.239099530000000, 0.239099530000000, 0.239099530000000 ] mass: 121.760000 reduced_to: 32 - symbol: Sb # 33 coordinates: [ 0.239099530000000, 0.260900470000000, 0.739099530000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.260900470000000, 0.739099530000000, 0.239099530000000 ] mass: 121.760000 reduced_to: 34 - symbol: Sb # 35 coordinates: [ 0.739099530000000, 0.239099530000000, 0.260900470000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 36 coordinates: [ 0.760900470000000, 0.760900470000000, 0.760900470000000 ] mass: 121.760000 reduced_to: 36 - symbol: Sb # 37 coordinates: [ 0.634768050000000, 0.865231950000000, 0.134768050000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.865231950000000, 0.134768050000000, 0.634768050000000 ] mass: 121.760000 reduced_to: 38 - symbol: Sb # 39 coordinates: [ 0.134768050000000, 0.634768050000000, 0.865231950000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 40 coordinates: [ 0.365231950000000, 0.365231950000000, 0.365231950000000 ] mass: 121.760000 reduced_to: 40 - symbol: Sb # 41 coordinates: [ 0.365231950000000, 0.134768050000000, 0.865231950000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.134768050000000, 0.865231950000000, 0.365231950000000 ] mass: 121.760000 reduced_to: 42 - symbol: Sb # 43 coordinates: [ 0.865231950000000, 0.365231950000000, 0.134768050000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 44 coordinates: [ 0.634768050000000, 0.634768050000000, 0.634768050000000 ] mass: 121.760000 reduced_to: 44 - symbol: Sb # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 46 - symbol: Sb # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 47 - symbol: Sb # 48 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 48 - symbol: Hg # 49 coordinates: [ 0.179698460000000, 0.794864590000000, 0.553532550000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 50 coordinates: [ 0.679698460000000, 0.705135410000000, 0.446467450000000 ] mass: 200.590000 reduced_to: 50 - symbol: Hg # 51 coordinates: [ 0.820301540000000, 0.294864590000000, 0.946467450000000 ] mass: 200.590000 reduced_to: 51 - symbol: Hg # 52 coordinates: [ 0.705135410000000, 0.446467450000000, 0.679698460000000 ] mass: 200.590000 reduced_to: 52 - symbol: Hg # 53 coordinates: [ 0.946467450000000, 0.820301540000000, 0.294864590000000 ] mass: 200.590000 reduced_to: 53 - symbol: Hg # 54 coordinates: [ 0.446467450000000, 0.679698460000000, 0.705135410000000 ] mass: 200.590000 reduced_to: 54 - symbol: Hg # 55 coordinates: [ 0.794864590000000, 0.553532550000000, 0.179698460000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 56 coordinates: [ 0.553532550000000, 0.179698460000000, 0.794864590000000 ] mass: 200.590000 reduced_to: 56 - symbol: Hg # 57 coordinates: [ 0.294864590000000, 0.946467450000000, 0.820301540000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 58 coordinates: [ 0.205135410000000, 0.053532550000000, 0.320301540000000 ] mass: 200.590000 reduced_to: 58 - symbol: Hg # 59 coordinates: [ 0.053532550000000, 0.320301540000000, 0.205135410000000 ] mass: 200.590000 reduced_to: 59 - symbol: Hg # 60 coordinates: [ 0.320301540000000, 0.205135410000000, 0.053532550000000 ] mass: 200.590000 reduced_to: 60 - symbol: Hg # 61 coordinates: [ 0.820301540000000, 0.205135410000000, 0.446467450000000 ] mass: 200.590000 reduced_to: 61 - symbol: Hg # 62 coordinates: [ 0.320301540000000, 0.294864590000000, 0.553532550000000 ] mass: 200.590000 reduced_to: 62 - symbol: Hg # 63 coordinates: [ 0.179698460000000, 0.705135410000000, 0.053532550000000 ] mass: 200.590000 reduced_to: 63 - symbol: Hg # 64 coordinates: [ 0.294864590000000, 0.553532550000000, 0.320301540000000 ] mass: 200.590000 reduced_to: 64 - symbol: Hg # 65 coordinates: [ 0.053532550000000, 0.179698460000000, 0.705135410000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.553532550000000, 0.320301540000000, 0.294864590000000 ] mass: 200.590000 reduced_to: 66 - symbol: Hg # 67 coordinates: [ 0.205135410000000, 0.446467450000000, 0.820301540000000 ] mass: 200.590000 reduced_to: 67 - symbol: Hg # 68 coordinates: [ 0.446467450000000, 0.820301540000000, 0.205135410000000 ] mass: 200.590000 reduced_to: 68 - symbol: Hg # 69 coordinates: [ 0.705135410000000, 0.053532550000000, 0.179698460000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 70 coordinates: [ 0.794864590000000, 0.946467450000000, 0.679698460000000 ] mass: 200.590000 reduced_to: 70 - symbol: Hg # 71 coordinates: [ 0.946467450000000, 0.679698460000000, 0.794864590000000 ] mass: 200.590000 reduced_to: 71 - symbol: Hg # 72 coordinates: [ 0.679698460000000, 0.794864590000000, 0.946467450000000 ] mass: 200.590000 reduced_to: 72supercell: lattice: - [ 13.014497940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.014497940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.014497940000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.448784740000000, 0.705491540000000, 0.955154780000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.948784740000000, 0.794508460000000, 0.044845220000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.551215260000000, 0.205491540000000, 0.544845220000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.794508460000000, 0.044845220000000, 0.948784740000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.544845220000000, 0.551215260000000, 0.205491540000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.044845220000000, 0.948784740000000, 0.794508460000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.705491540000000, 0.955154780000000, 0.448784740000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.955154780000000, 0.448784740000000, 0.705491540000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.205491540000000, 0.544845220000000, 0.551215260000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.294508460000000, 0.455154780000000, 0.051215260000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.455154780000000, 0.051215260000000, 0.294508460000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.051215260000000, 0.294508460000000, 0.455154780000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.551215260000000, 0.294508460000000, 0.044845220000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.051215260000000, 0.205491540000000, 0.955154780000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.448784740000000, 0.794508460000000, 0.455154780000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.205491540000000, 0.955154780000000, 0.051215260000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.455154780000000, 0.448784740000000, 0.794508460000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.955154780000000, 0.051215260000000, 0.205491540000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.294508460000000, 0.044845220000000, 0.551215260000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.044845220000000, 0.551215260000000, 0.294508460000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.794508460000000, 0.455154780000000, 0.448784740000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.705491540000000, 0.544845220000000, 0.948784740000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.544845220000000, 0.948784740000000, 0.705491540000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.948784740000000, 0.705491540000000, 0.544845220000000 ] mass: 79.904000 reduced_to: 28 - symbol: Sb # 29 coordinates: [ 0.760900470000000, 0.739099530000000, 0.260900470000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 30 coordinates: [ 0.739099530000000, 0.260900470000000, 0.760900470000000 ] mass: 121.760000 reduced_to: 30 - symbol: Sb # 31 coordinates: [ 0.260900470000000, 0.760900470000000, 0.739099530000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 32 coordinates: [ 0.239099530000000, 0.239099530000000, 0.239099530000000 ] mass: 121.760000 reduced_to: 32 - symbol: Sb # 33 coordinates: [ 0.239099530000000, 0.260900470000000, 0.739099530000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.260900470000000, 0.739099530000000, 0.239099530000000 ] mass: 121.760000 reduced_to: 34 - symbol: Sb # 35 coordinates: [ 0.739099530000000, 0.239099530000000, 0.260900470000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 36 coordinates: [ 0.760900470000000, 0.760900470000000, 0.760900470000000 ] mass: 121.760000 reduced_to: 36 - symbol: Sb # 37 coordinates: [ 0.634768050000000, 0.865231950000000, 0.134768050000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.865231950000000, 0.134768050000000, 0.634768050000000 ] mass: 121.760000 reduced_to: 38 - symbol: Sb # 39 coordinates: [ 0.134768050000000, 0.634768050000000, 0.865231950000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 40 coordinates: [ 0.365231950000000, 0.365231950000000, 0.365231950000000 ] mass: 121.760000 reduced_to: 40 - symbol: Sb # 41 coordinates: [ 0.365231950000000, 0.134768050000000, 0.865231950000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.134768050000000, 0.865231950000000, 0.365231950000000 ] mass: 121.760000 reduced_to: 42 - symbol: Sb # 43 coordinates: [ 0.865231950000000, 0.365231950000000, 0.134768050000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 44 coordinates: [ 0.634768050000000, 0.634768050000000, 0.634768050000000 ] mass: 121.760000 reduced_to: 44 - symbol: Sb # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 46 - symbol: Sb # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 47 - symbol: Sb # 48 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 48 - symbol: Hg # 49 coordinates: [ 0.179698460000000, 0.794864590000000, 0.553532550000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 50 coordinates: [ 0.679698460000000, 0.705135410000000, 0.446467450000000 ] mass: 200.590000 reduced_to: 50 - symbol: Hg # 51 coordinates: [ 0.820301540000000, 0.294864590000000, 0.946467450000000 ] mass: 200.590000 reduced_to: 51 - symbol: Hg # 52 coordinates: [ 0.705135410000000, 0.446467450000000, 0.679698460000000 ] mass: 200.590000 reduced_to: 52 - symbol: Hg # 53 coordinates: [ 0.946467450000000, 0.820301540000000, 0.294864590000000 ] mass: 200.590000 reduced_to: 53 - symbol: Hg # 54 coordinates: [ 0.446467450000000, 0.679698460000000, 0.705135410000000 ] mass: 200.590000 reduced_to: 54 - symbol: Hg # 55 coordinates: [ 0.794864590000000, 0.553532550000000, 0.179698460000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 56 coordinates: [ 0.553532550000000, 0.179698460000000, 0.794864590000000 ] mass: 200.590000 reduced_to: 56 - symbol: Hg # 57 coordinates: [ 0.294864590000000, 0.946467450000000, 0.820301540000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 58 coordinates: [ 0.205135410000000, 0.053532550000000, 0.320301540000000 ] mass: 200.590000 reduced_to: 58 - symbol: Hg # 59 coordinates: [ 0.053532550000000, 0.320301540000000, 0.205135410000000 ] mass: 200.590000 reduced_to: 59 - symbol: Hg # 60 coordinates: [ 0.320301540000000, 0.205135410000000, 0.053532550000000 ] mass: 200.590000 reduced_to: 60 - symbol: Hg # 61 coordinates: [ 0.820301540000000, 0.205135410000000, 0.446467450000000 ] mass: 200.590000 reduced_to: 61 - symbol: Hg # 62 coordinates: [ 0.320301540000000, 0.294864590000000, 0.553532550000000 ] mass: 200.590000 reduced_to: 62 - symbol: Hg # 63 coordinates: [ 0.179698460000000, 0.705135410000000, 0.053532550000000 ] mass: 200.590000 reduced_to: 63 - symbol: Hg # 64 coordinates: [ 0.294864590000000, 0.553532550000000, 0.320301540000000 ] mass: 200.590000 reduced_to: 64 - symbol: Hg # 65 coordinates: [ 0.053532550000000, 0.179698460000000, 0.705135410000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.553532550000000, 0.320301540000000, 0.294864590000000 ] mass: 200.590000 reduced_to: 66 - symbol: Hg # 67 coordinates: [ 0.205135410000000, 0.446467450000000, 0.820301540000000 ] mass: 200.590000 reduced_to: 67 - symbol: Hg # 68 coordinates: [ 0.446467450000000, 0.820301540000000, 0.205135410000000 ] mass: 200.590000 reduced_to: 68 - symbol: Hg # 69 coordinates: [ 0.705135410000000, 0.053532550000000, 0.179698460000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 70 coordinates: [ 0.794864590000000, 0.946467450000000, 0.679698460000000 ] mass: 200.590000 reduced_to: 70 - symbol: Hg # 71 coordinates: [ 0.946467450000000, 0.679698460000000, 0.794864590000000 ] mass: 200.590000 reduced_to: 71 - symbol: Hg # 72 coordinates: [ 0.679698460000000, 0.794864590000000, 0.946467450000000 ] mass: 200.590000 reduced_to: 72displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0142883600000000, 0.0100512300000000, -0.0100509200000000 ] - [ -0.0000152400000000, 0.0001306600000000, 0.0001204000000000 ] - [ 0.0002501400000000, 0.0001204100000000, -0.0002320500000000 ] - [ -0.0002601800000000, -0.0002320200000000, -0.0001306900000000 ] - [ -0.0003299300000000, 0.0007523700000000, -0.0000626300000000 ] - [ 0.0002918100000000, 0.0002001800000000, -0.0002128300000000 ] - [ -0.0000830200000000, 0.0001271000000000, 0.0000216400000000 ] - [ 0.0028869300000000, -0.0004770900000000, 0.0003462900000000 ] - [ -0.0002815700000000, -0.0001229400000000, -0.0001163800000000 ] - [ 0.0005765600000000, 0.0000466900000000, -0.0003333800000000 ] - [ -0.0002737000000000, 0.0002113900000000, 0.0003351900000000 ] - [ 0.0002604000000000, -0.0003325700000000, 0.0002251400000000 ] - [ 0.0002961600000000, -0.0002070800000000, 0.0003776400000000 ] - [ -0.0003792200000000, -0.0006365200000000, -0.0000099500000000 ] - [ -0.0001881900000000, 0.0002015000000000, -0.0007024000000000 ] - [ 0.0004102100000000, -0.0002353000000000, 0.0001978600000000 ] - [ -0.0001894000000000, 0.0007357900000000, -0.0000759500000000 ] - [ 0.0004337100000000, 0.0002113300000000, -0.0002002000000000 ] - [ -0.0002219000000000, 0.0001192900000000, 0.0000311400000000 ] - [ 0.0028520400000000, -0.0004642300000000, 0.0004869300000000 ] - [ -0.0002661700000000, -0.0002643200000000, -0.0001232000000000 ] - [ 0.0005921100000000, 0.0001872000000000, -0.0003230500000000 ] - [ -0.0002793600000000, 0.0001969900000000, 0.0004710700000000 ] - [ 0.0002469900000000, -0.0001934200000000, 0.0002162700000000 ] - [ 0.0002873300000000, -0.0001946500000000, 0.0002387400000000 ] - [ -0.0003731900000000, -0.0006573700000000, -0.0001495100000000 ] - [ -0.0002031400000000, 0.0000592000000000, -0.0006876300000000 ] - [ 0.0002711800000000, -0.0002265000000000, 0.0001848500000000 ] - [ 0.0011562600000000, -0.0020105700000000, 0.0020459100000000 ] - [ -0.0002672800000000, 0.0003832500000000, 0.0001963200000000 ] - [ 0.0001127400000000, -0.0001986700000000, -0.0004990900000000 ] - [ -0.0005043000000000, -0.0000960400000000, 0.0001348400000000 ] - [ 0.0008899100000000, -0.0017269300000000, 0.0017632400000000 ] - [ -0.0000045100000000, 0.0001134200000000, -0.0000673300000000 ] - [ -0.0001535700000000, -0.0004673600000000, -0.0002341900000000 ] - [ -0.0002390900000000, 0.0001711500000000, 0.0004023500000000 ] - [ 0.0013482200000000, -0.0000693900000000, 0.0000245900000000 ] - [ -0.0000338200000000, 0.0000054600000000, -0.0001265300000000 ] - [ -0.0002648700000000, -0.0000563400000000, -0.0000196300000000 ] - [ -0.0000050400000000, 0.0002695200000000, 0.0001143900000000 ] - [ 0.0012518800000000, 0.0000210700000000, -0.0000636600000000 ] - [ -0.0000274300000000, -0.0000011900000000, -0.0001326500000000 ] - [ -0.0002702900000000, -0.0000626500000000, -0.0000147000000000 ] - [ 0.0000010900000000, 0.0002758700000000, 0.0001228100000000 ] - [ -0.0029021100000000, 0.0004690000000000, 0.0000066400000000 ] - [ 0.0011351700000000, -0.0002187100000000, 0.0004285400000000 ] - [ 0.0008449000000000, -0.0006649400000000, 0.0002459100000000 ] - [ -0.0006354400000000, 0.0004959400000000, -0.0004883000000000 ] - [ -0.0000481200000000, 0.0001189200000000, -0.0000096500000000 ] - [ 0.0011704400000000, -0.0004583800000000, -0.0007410900000000 ] - [ -0.0001406900000000, -0.0001779000000000, 0.0001409000000000 ] - [ -0.0001333300000000, -0.0000680900000000, 0.0000396200000000 ] - [ -0.0007975200000000, -0.0008599000000000, 0.0003241200000000 ] - [ 0.0002635900000000, 0.0000381600000000, 0.0001310300000000 ] - [ 0.0004244200000000, 0.0007695700000000, 0.0010048900000000 ] - [ 0.0011852900000000, -0.0009265700000000, 0.0008710300000000 ] - [ 0.0004469400000000, -0.0008161700000000, 0.0007244400000000 ] - [ 0.0000545800000000, -0.0001358200000000, -0.0000506900000000 ] - [ -0.0000882600000000, -0.0000050900000000, -0.0001285500000000 ] - [ 0.0009060800000000, -0.0003325600000000, 0.0008313000000000 ] - [ -0.0000582600000000, 0.0001547600000000, -0.0002927100000000 ] - [ 0.0011530200000000, -0.0004904700000000, -0.0004572600000000 ] - [ -0.0001325000000000, -0.0001397100000000, 0.0004220500000000 ] - [ -0.0001698900000000, 0.0002139700000000, 0.0000288500000000 ] - [ -0.0005138600000000, -0.0008504000000000, 0.0003615200000000 ] - [ 0.0005456500000000, 0.0000294900000000, 0.0000966600000000 ] - [ 0.0004578500000000, 0.0004853900000000, 0.0009902700000000 ] - [ 0.0008942400000000, -0.0009433000000000, 0.0009151100000000 ] - [ 0.0005219900000000, -0.0005295800000000, 0.0007726100000000 ] - [ 0.0000221400000000, -0.0004189000000000, -0.0000395000000000 ] - [ -0.0003702000000000, 0.0000065500000000, -0.0001636100000000 ] - [ 0.0009510100000000, -0.0004031300000000, 0.0005468300000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002580500000000, -0.0004144600000000, -0.0001301700000000 ] - [ 0.0003395700000000, -0.0003070300000000, -0.0002619300000000 ] - [ 0.0003621400000000, 0.0004012200000000, -0.0001936000000000 ] - [ -0.0001531600000000, -0.0000800900000000, -0.0001173200000000 ] - [ -0.0129735800000000, 0.0060580100000000, -0.0038846800000000 ] - [ 0.0007935800000000, -0.0003208400000000, 0.0002078400000000 ] - [ -0.0000192600000000, -0.0000699800000000, -0.0000274600000000 ] - [ 0.0004594400000000, 0.0003039600000000, -0.0000018400000000 ] - [ 0.0000623500000000, 0.0000416000000000, 0.0004398200000000 ] - [ 0.0001354800000000, -0.0001374000000000, -0.0000685100000000 ] - [ -0.0001472300000000, 0.0000795100000000, 0.0000823400000000 ] - [ 0.0001557400000000, 0.0000794500000000, 0.0000957100000000 ] - [ 0.0001262700000000, 0.0001887600000000, 0.0001377300000000 ] - [ -0.0013816000000000, 0.0016503100000000, 0.0000500200000000 ] - [ -0.0001401400000000, 0.0000017500000000, 0.0001172800000000 ] - [ 0.0001254600000000, 0.0000560000000000, 0.0000266000000000 ] - [ 0.0007455500000000, -0.0027711300000000, 0.0006948200000000 ] - [ 0.0001570000000000, -0.0000431800000000, -0.0000071000000000 ] - [ -0.0001882900000000, -0.0000852700000000, -0.0000957000000000 ] - [ 0.0002761100000000, -0.0001014900000000, 0.0001924600000000 ] - [ -0.0004295400000000, 0.0003027700000000, -0.0005765600000000 ] - [ 0.0002182500000000, -0.0000584400000000, 0.0000311600000000 ] - [ -0.0001603600000000, -0.0000315000000000, 0.0001390800000000 ] - [ 0.0000762500000000, 0.0001386200000000, 0.0000184100000000 ] - [ 0.0001819300000000, 0.0001423600000000, 0.0000595500000000 ] - [ 0.0012613100000000, -0.0023703100000000, 0.0003015200000000 ] - [ -0.0000089400000000, -0.0001918900000000, 0.0000747000000000 ] - [ 0.0003482300000000, 0.0000505100000000, -0.0000464300000000 ] - [ -0.0001048800000000, 0.0000399100000000, 0.0003241900000000 ] - [ -0.0000093600000000, 0.0001314400000000, 0.0001361700000000 ] - [ 0.0004406400000000, 0.0002242800000000, 0.0007136100000000 ] - [ -0.0002278200000000, -0.0000410100000000, -0.0001757700000000 ] - [ -0.0001742400000000, 0.0001105000000000, -0.0001741600000000 ] - [ 0.0006361100000000, -0.0003943100000000, -0.0002197000000000 ] - [ -0.0001194800000000, -0.0000875800000000, -0.0000416100000000 ] - [ 0.0006146900000000, 0.0007321200000000, 0.0011071800000000 ] - [ 0.0025298000000000, 0.0017434500000000, 0.0006141900000000 ] - [ -0.0002389800000000, 0.0001713700000000, 0.0001982900000000 ] - [ 0.0002690300000000, -0.0004688600000000, 0.0000045800000000 ] - [ 0.0001704300000000, -0.0000263100000000, 0.0000923300000000 ] - [ 0.0000365900000000, 0.0000790900000000, 0.0000395400000000 ] - [ -0.0003822600000000, 0.0005299600000000, 0.0003740300000000 ] - [ -0.0002602300000000, -0.0000215200000000, 0.0002691100000000 ] - [ 0.0002644900000000, 0.0001298200000000, -0.0000098600000000 ] - [ -0.0006858000000000, 0.0002427200000000, -0.0000683600000000 ] - [ 0.0067776500000000, -0.0050573500000000, 0.0008182000000000 ] - [ 0.0003304300000000, 0.0001551800000000, -0.0001695100000000 ] - [ -0.0003123600000000, -0.0001319700000000, -0.0001192600000000 ] - [ 0.0002932600000000, -0.0002595300000000, -0.0003924500000000 ] - [ 0.0002287600000000, 0.0000117400000000, -0.0001473200000000 ] - [ -0.0002455800000000, 0.0000495900000000, -0.0000594500000000 ] - [ -0.0000637900000000, -0.0001415000000000, 0.0000814400000000 ] - [ -0.0004649700000000, -0.0001138700000000, 0.0000319500000000 ] - [ 0.0003319000000000, -0.0001795600000000, 0.0001660000000000 ] - [ -0.0000654600000000, 0.0001002300000000, -0.0002380000000000 ] - [ 0.0002291400000000, 0.0000516300000000, 0.0000849400000000 ] - [ -0.0001373700000000, 0.0002129800000000, -0.0001265900000000 ] - [ 0.0001998000000000, 0.0002895400000000, 0.0000527300000000 ] - [ -0.0000057700000000, -0.0000482900000000, -0.0000089700000000 ] - [ 0.0003566200000000, -0.0000705300000000, 0.0001935500000000 ] - [ -0.0000503500000000, 0.0001125600000000, -0.0002653900000000 ] - [ -0.0000053400000000, 0.0000570400000000, 0.0001288100000000 ] - [ -0.0013150800000000, 0.0001503000000000, 0.0003688700000000 ] - [ 0.0000148800000000, -0.0001238300000000, -0.0000472800000000 ] - [ 0.0000508000000000, 0.0000454800000000, 0.0000309300000000 ] - [ 0.0003350500000000, 0.0001167600000000, -0.0003651700000000 ] - [ 0.0000128200000000, -0.0003919100000000, -0.0000682200000000 ] - [ 0.0002053900000000, 0.0003037700000000, 0.0005925500000000 ] - [ -0.0002484400000000, -0.0003013000000000, 0.0003967000000000 ] - [ 0.0001381400000000, -0.0004082600000000, -0.0000734900000000 ] - [ -0.0008841200000000, 0.0002240100000000, -0.0001559300000000 ] - [ 0.0015707200000000, -0.0002597700000000, -0.0011511300000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002612300000000, 0.0004188000000000, 0.0001303900000000 ] - [ -0.0003417100000000, 0.0003094500000000, 0.0002639000000000 ] - [ -0.0003633300000000, -0.0004050300000000, 0.0001935300000000 ] - [ 0.0001517700000000, 0.0000793700000000, 0.0001164300000000 ] - [ 0.0126365100000000, -0.0060659600000000, 0.0038654600000000 ] - [ -0.0009355400000000, 0.0003172000000000, -0.0002212500000000 ] - [ 0.0001593300000000, 0.0000790600000000, 0.0000137100000000 ] - [ -0.0004675200000000, -0.0003112400000000, -0.0001371100000000 ] - [ -0.0000808500000000, 0.0000894500000000, -0.0004460200000000 ] - [ -0.0001485200000000, -0.0000015300000000, 0.0000592900000000 ] - [ 0.0001552400000000, -0.0000652600000000, -0.0002207200000000 ] - [ -0.0001428500000000, -0.0002234500000000, -0.0000892800000000 ] - [ -0.0001160600000000, -0.0002041500000000, 0.0000016400000000 ] - [ 0.0013704500000000, -0.0016605800000000, 0.0000976400000000 ] - [ 0.0001533600000000, 0.0001369000000000, -0.0001264600000000 ] - [ 0.0000151200000000, -0.0000663000000000, -0.0000135200000000 ] - [ -0.0006219100000000, 0.0028446400000000, -0.0007324400000000 ] - [ -0.0000164000000000, 0.0000546000000000, 0.0000204500000000 ] - [ 0.0000490800000000, 0.0000759000000000, 0.0001106100000000 ] - [ -0.0002672400000000, 0.0001163400000000, -0.0000537700000000 ] - [ 0.0004505600000000, -0.0004339400000000, 0.0005844900000000 ] - [ -0.0002053300000000, 0.0001994100000000, -0.0000219500000000 ] - [ 0.0001526200000000, 0.0000185300000000, 0.0000005000000000 ] - [ -0.0000897500000000, 0.0000002400000000, -0.0000272400000000 ] - [ -0.0001913400000000, -0.0001283400000000, -0.0001984600000000 ] - [ -0.0012209100000000, 0.0022955700000000, -0.0004353800000000 ] - [ -0.0000065500000000, 0.0000541800000000, -0.0000658700000000 ] - [ -0.0004872400000000, -0.0000444600000000, 0.0000281300000000 ] - [ 0.0003703300000000, -0.0003039400000000, -0.0000539500000000 ] - [ -0.0002563100000000, 0.0001365400000000, 0.0001308500000000 ] - [ -0.0001767100000000, 0.0000436800000000, -0.0009750700000000 ] - [ -0.0000392900000000, -0.0002265700000000, -0.0000898300000000 ] - [ -0.0000929400000000, 0.0001558700000000, -0.0000922400000000 ] - [ -0.0003809200000000, 0.0001278700000000, -0.0000454500000000 ] - [ -0.0001428100000000, -0.0001782900000000, 0.0003084500000000 ] - [ -0.0003281300000000, -0.0004521400000000, -0.0008331900000000 ] - [ -0.0024846300000000, -0.0017160300000000, -0.0005815100000000 ] - [ 0.0002345800000000, -0.0001668900000000, -0.0001935600000000 ] - [ -0.0002865900000000, 0.0004783100000000, -0.0000115600000000 ] - [ -0.0001793900000000, 0.0000206000000000, -0.0000993700000000 ] - [ -0.0000450400000000, -0.0000732700000000, -0.0000488400000000 ] - [ 0.0003915500000000, -0.0005384900000000, -0.0003822700000000 ] - [ 0.0002549700000000, 0.0000167500000000, -0.0002625100000000 ] - [ -0.0002500000000000, -0.0001215400000000, 0.0000219600000000 ] - [ 0.0006836000000000, -0.0002494200000000, 0.0000694700000000 ] - [ -0.0067844700000000, 0.0049529600000000, -0.0007917300000000 ] - [ -0.0003296500000000, -0.0001551500000000, 0.0001701700000000 ] - [ 0.0003118300000000, 0.0001359300000000, 0.0001215300000000 ] - [ -0.0002845100000000, 0.0002255700000000, 0.0006736900000000 ] - [ -0.0002154700000000, 0.0000254900000000, -0.0001364000000000 ] - [ 0.0002382900000000, -0.0000850700000000, -0.0002241800000000 ] - [ 0.0001016800000000, -0.0001412300000000, -0.0000707600000000 ] - [ 0.0001844900000000, 0.0001036700000000, -0.0000696700000000 ] - [ -0.0006205500000000, 0.0001953300000000, -0.0001454300000000 ] - [ 0.0000352700000000, 0.0001827700000000, 0.0002505000000000 ] - [ 0.0000548900000000, -0.0000442800000000, -0.0001251000000000 ] - [ 0.0001005400000000, -0.0004966700000000, 0.0001148300000000 ] - [ -0.0001655500000000, -0.0000086400000000, -0.0000643800000000 ] - [ 0.0002891800000000, 0.0000386300000000, 0.0000448700000000 ] - [ -0.0003781400000000, 0.0001031100000000, 0.0000892700000000 ] - [ 0.0000397300000000, -0.0000763400000000, -0.0000159600000000 ] - [ -0.0000052500000000, -0.0000938600000000, 0.0001540200000000 ] - [ 0.0013198900000000, -0.0001132200000000, -0.0000792700000000 ] - [ -0.0000524100000000, 0.0004091000000000, 0.0000383500000000 ] - [ 0.0002315500000000, -0.0000348600000000, 0.0000050000000000 ] - [ -0.0000510400000000, -0.0001296100000000, 0.0003403000000000 ] - [ 0.0000186900000000, 0.0001113100000000, 0.0000561100000000 ] - [ -0.0004914800000000, -0.0003115400000000, -0.0005546200000000 ] - [ 0.0002828400000000, 0.0005775200000000, -0.0003800800000000 ] - [ -0.0001727000000000, 0.0001200600000000, 0.0000840500000000 ] - [ 0.0006063100000000, -0.0002167700000000, 0.0001168000000000 ] - [ -0.0013884400000000, 0.0002933400000000, 0.0008400000000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007519400000000, 0.0028967800000000, 0.0007021400000000 ] - [ -0.0002295400000000, 0.0002901500000000, 0.0002197300000000 ] - [ -0.0002035000000000, -0.0002741700000000, 0.0001186400000000 ] - [ -0.0001224800000000, -0.0003727500000000, -0.0003249600000000 ] - [ 0.0058139300000000, -0.0324683700000000, 0.0024782500000000 ] - [ 0.0002506500000000, 0.0001689900000000, 0.0000459800000000 ] - [ 0.0001439300000000, 0.0002559800000000, 0.0000838500000000 ] - [ -0.0000056100000000, 0.0004347700000000, -0.0001917800000000 ] - [ -0.0005427600000000, -0.0012971700000000, -0.0024580000000000 ] - [ -0.0001079500000000, 0.0000501000000000, -0.0000111900000000 ] - [ 0.0000484100000000, 0.0000469500000000, 0.0000228400000000 ] - [ -0.0000490400000000, -0.0002199000000000, 0.0000486700000000 ] - [ 0.0000113200000000, -0.0002452700000000, 0.0000058900000000 ] - [ 0.0024586400000000, 0.0005598200000000, -0.0003686500000000 ] - [ -0.0001238500000000, 0.0005315700000000, -0.0000053000000000 ] - [ 0.0001307300000000, -0.0002007000000000, -0.0001225300000000 ] - [ -0.0027202500000000, 0.0130678900000000, -0.0036387000000000 ] - [ 0.0001183900000000, 0.0002790600000000, -0.0000559000000000 ] - [ 0.0000101600000000, 0.0001053000000000, 0.0004730100000000 ] - [ -0.0001120900000000, 0.0001815100000000, 0.0000000800000000 ] - [ 0.0006481700000000, 0.0011537400000000, 0.0026787800000000 ] - [ -0.0001133000000000, 0.0002557400000000, 0.0000331500000000 ] - [ -0.0000204900000000, 0.0001372400000000, 0.0000923100000000 ] - [ -0.0000665100000000, -0.0000863100000000, -0.0000200800000000 ] - [ -0.0000331800000000, -0.0000521000000000, -0.0000424600000000 ] - [ -0.0026823200000000, -0.0011370900000000, 0.0005076000000000 ] - [ -0.0000409000000000, 0.0002015500000000, -0.0001117000000000 ] - [ -0.0000225600000000, -0.0002904900000000, -0.0002515800000000 ] - [ 0.0001436700000000, 0.0004426400000000, 0.0002574300000000 ] - [ -0.0000911200000000, 0.0002267200000000, 0.0000505800000000 ] - [ 0.0004447600000000, 0.0000797100000000, -0.0001743100000000 ] - [ -0.0001604800000000, -0.0001528800000000, 0.0002022800000000 ] - [ -0.0001905000000000, 0.0000969700000000, -0.0001344300000000 ] - [ 0.0000772800000000, 0.0002452200000000, -0.0000784400000000 ] - [ 0.0002855900000000, -0.0000262800000000, 0.0001685200000000 ] - [ 0.0005147400000000, 0.0002868200000000, 0.0008961000000000 ] - [ 0.0010728300000000, 0.0009155100000000, 0.0003006600000000 ] - [ 0.0002172700000000, -0.0002792400000000, -0.0002275200000000 ] - [ 0.0002073700000000, 0.0005570500000000, -0.0001544400000000 ] - [ -0.0001392200000000, 0.0001471000000000, 0.0000337900000000 ] - [ 0.0001142000000000, -0.0003880000000000, -0.0000987100000000 ] - [ 0.0001464000000000, -0.0002775700000000, -0.0002966700000000 ] - [ 0.0000495300000000, 0.0001025800000000, 0.0001921800000000 ] - [ 0.0000548700000000, 0.0003788700000000, 0.0002434300000000 ] - [ 0.0000799700000000, -0.0005266200000000, 0.0001072100000000 ] - [ -0.0034300700000000, 0.0168256200000000, -0.0022174800000000 ] - [ -0.0000190600000000, -0.0004895300000000, 0.0001011400000000 ] - [ 0.0000129900000000, 0.0004987600000000, 0.0000400300000000 ] - [ -0.0002329000000000, -0.0000622800000000, 0.0005553700000000 ] - [ 0.0001445600000000, -0.0000024900000000, -0.0001411500000000 ] - [ 0.0006102900000000, -0.0002822200000000, -0.0002745900000000 ] - [ 0.0001675600000000, 0.0000130100000000, -0.0002390600000000 ] - [ -0.0000023200000000, -0.0001124100000000, -0.0000258600000000 ] - [ -0.0000926400000000, 0.0012639700000000, 0.0019309900000000 ] - [ 0.0005021100000000, 0.0003297700000000, 0.0004004700000000 ] - [ 0.0001643100000000, -0.0005862400000000, -0.0006338200000000 ] - [ 0.0002810200000000, -0.0009878700000000, 0.0002406000000000 ] - [ -0.0000196900000000, -0.0002292000000000, -0.0001183600000000 ] - [ 0.0001197900000000, 0.0000139700000000, 0.0000427400000000 ] - [ -0.0014757200000000, -0.0009947000000000, -0.0000068200000000 ] - [ -0.0000877000000000, 0.0001210300000000, 0.0000054900000000 ] - [ -0.0000046600000000, -0.0001538900000000, 0.0000977800000000 ] - [ 0.0008175100000000, 0.0004162200000000, -0.0000771900000000 ] - [ -0.0002845700000000, 0.0004603900000000, 0.0002395500000000 ] - [ 0.0001019300000000, -0.0000352400000000, -0.0000065500000000 ] - [ 0.0002992600000000, -0.0001677400000000, 0.0015749900000000 ] - [ -0.0006371500000000, 0.0000189100000000, -0.0004193900000000 ] - [ -0.0001837700000000, -0.0002987200000000, -0.0011689300000000 ] - [ 0.0000142000000000, -0.0008331300000000, 0.0002701600000000 ] - [ -0.0000317400000000, -0.0003859500000000, -0.0000280900000000 ] - [ -0.0001884000000000, 0.0001538700000000, -0.0002979100000000 ] - [ -0.0025622100000000, -0.0002953500000000, -0.0010398300000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007364600000000, -0.0028420100000000, -0.0006881500000000 ] - [ 0.0002322600000000, -0.0002930300000000, -0.0002218100000000 ] - [ 0.0002080700000000, 0.0002790900000000, -0.0001210600000000 ] - [ 0.0001238700000000, 0.0003798500000000, 0.0003313900000000 ] - [ -0.0063108500000000, 0.0335473000000000, -0.0027388600000000 ] - [ -0.0003873100000000, -0.0001817000000000, -0.0000592400000000 ] - [ -0.0000051000000000, -0.0002490600000000, -0.0000993900000000 ] - [ -0.0000034900000000, -0.0004519500000000, 0.0000517600000000 ] - [ 0.0005322200000000, 0.0014551600000000, 0.0024863300000000 ] - [ 0.0000930700000000, -0.0001920300000000, 0.0000013100000000 ] - [ -0.0000397600000000, -0.0000339100000000, -0.0001620300000000 ] - [ 0.0000637400000000, 0.0000827900000000, -0.0000394600000000 ] - [ -0.0000015100000000, 0.0002314000000000, 0.0001338600000000 ] - [ -0.0024859000000000, -0.0005653300000000, 0.0005170100000000 ] - [ 0.0001375800000000, -0.0003951400000000, -0.0000031900000000 ] - [ 0.0000084100000000, 0.0001944200000000, 0.0001378600000000 ] - [ 0.0028958000000000, -0.0132396300000000, 0.0036691600000000 ] - [ 0.0000205600000000, -0.0002721500000000, 0.0000702500000000 ] - [ -0.0001510600000000, -0.0001188200000000, -0.0004544900000000 ] - [ 0.0001182500000000, -0.0001678000000000, 0.0001403700000000 ] - [ -0.0006345200000000, -0.0013283300000000, -0.0027143700000000 ] - [ 0.0001290700000000, -0.0001174000000000, -0.0000249100000000 ] - [ 0.0000113100000000, -0.0001516400000000, 0.0000467900000000 ] - [ 0.0000529100000000, 0.0002268700000000, 0.0000117800000000 ] - [ 0.0000247500000000, 0.0000681700000000, -0.0000955300000000 ] - [ 0.0027106800000000, 0.0011392100000000, -0.0006536700000000 ] - [ 0.0000274200000000, -0.0003416300000000, 0.0001185900000000 ] - [ -0.0001176200000000, 0.0003017000000000, 0.0002397000000000 ] - [ 0.0001241400000000, -0.0007114900000000, 0.0000107700000000 ] - [ -0.0001766500000000, 0.0000388900000000, 0.0002181500000000 ] - [ -0.0001805500000000, 0.0002026600000000, -0.0000751900000000 ] - [ -0.0001063900000000, -0.0001141600000000, -0.0004721800000000 ] - [ -0.0000762000000000, 0.0001696600000000, -0.0001342400000000 ] - [ 0.0001931100000000, -0.0005152400000000, -0.0001851300000000 ] - [ -0.0005566600000000, -0.0002389300000000, 0.0000958400000000 ] - [ -0.0002441700000000, -0.0000201400000000, -0.0006298500000000 ] - [ -0.0010635000000000, -0.0009144900000000, -0.0002840400000000 ] - [ -0.0002249800000000, 0.0002878100000000, 0.0002362400000000 ] - [ -0.0002026700000000, -0.0005570500000000, 0.0001472600000000 ] - [ 0.0001320200000000, -0.0001563100000000, -0.0000418000000000 ] - [ -0.0001165100000000, 0.0003919200000000, 0.0000983100000000 ] - [ -0.0001439100000000, 0.0002777400000000, 0.0002914800000000 ] - [ -0.0000593100000000, -0.0001115100000000, -0.0001842900000000 ] - [ -0.0000403900000000, -0.0003783500000000, -0.0002368200000000 ] - [ -0.0000777000000000, 0.0005319100000000, -0.0001069600000000 ] - [ 0.0036990800000000, -0.0178225500000000, 0.0024475100000000 ] - [ 0.0000204900000000, 0.0004955000000000, -0.0000995200000000 ] - [ -0.0000135100000000, -0.0005032200000000, -0.0000415100000000 ] - [ 0.0002468700000000, 0.0000198500000000, -0.0002815800000000 ] - [ -0.0001345200000000, 0.0000397800000000, -0.0001453200000000 ] - [ -0.0006262300000000, 0.0002464700000000, -0.0000069000000000 ] - [ -0.0001324300000000, -0.0002988900000000, 0.0002513100000000 ] - [ -0.0002823200000000, 0.0001017900000000, -0.0000094900000000 ] - [ -0.0001943100000000, -0.0012470300000000, -0.0019327200000000 ] - [ -0.0005387000000000, -0.0000481100000000, -0.0003894600000000 ] - [ 0.0001177400000000, 0.0006005200000000, 0.0006055100000000 ] - [ -0.0003123300000000, 0.0007055900000000, -0.0002506900000000 ] - [ 0.0000565700000000, 0.0005147700000000, 0.0001080200000000 ] - [ 0.0001637700000000, -0.0000246800000000, -0.0000068300000000 ] - [ 0.0014818500000000, 0.0010358600000000, 0.0002910400000000 ] - [ 0.0000778200000000, -0.0000853600000000, -0.0002906000000000 ] - [ -0.0000066100000000, 0.0001193100000000, 0.0001858700000000 ] - [ -0.0008203000000000, -0.0003742300000000, 0.0003630300000000 ] - [ 0.0002495100000000, -0.0001799900000000, -0.0002514800000000 ] - [ 0.0001811800000000, 0.0000465500000000, 0.0000430300000000 ] - [ -0.0000168600000000, 0.0001549200000000, -0.0016251500000000 ] - [ 0.0006742000000000, -0.0003059100000000, 0.0004091100000000 ] - [ -0.0000999100000000, 0.0002949800000000, 0.0012072300000000 ] - [ 0.0000188100000000, 0.0011243100000000, -0.0002618400000000 ] - [ -0.0000045900000000, 0.0001066600000000, 0.0000389300000000 ] - [ -0.0000980600000000, -0.0001434100000000, 0.0002622200000000 ] - [ 0.0025967400000000, 0.0002792200000000, 0.0007527700000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000691400000000, -0.0004682300000000, -0.0001944500000000 ] - [ -0.0001928800000000, 0.0002027500000000, 0.0002550600000000 ] - [ 0.0002060900000000, 0.0002034000000000, -0.0002729400000000 ] - [ 0.0000263300000000, 0.0006424000000000, 0.0005807600000000 ] - [ -0.0039309500000000, 0.0026178000000000, -0.0132043300000000 ] - [ -0.0002842000000000, 0.0000480500000000, -0.0000570400000000 ] - [ 0.0000497500000000, -0.0000859100000000, 0.0000412400000000 ] - [ 0.0001259800000000, -0.0000458100000000, -0.0002171200000000 ] - [ 0.0005340800000000, -0.0016097800000000, 0.0005745100000000 ] - [ 0.0001769600000000, -0.0002651300000000, -0.0002412100000000 ] - [ -0.0000511500000000, -0.0000401300000000, 0.0000795300000000 ] - [ -0.0000399300000000, 0.0000023100000000, 0.0000456800000000 ] - [ 0.0001039900000000, 0.0001775900000000, 0.0002114300000000 ] - [ -0.0005334600000000, -0.0005285400000000, 0.0001396300000000 ] - [ 0.0000456500000000, 0.0003813500000000, 0.0004400500000000 ] - [ 0.0000499100000000, 0.0001250600000000, 0.0001009900000000 ] - [ 0.0007746700000000, -0.0036186300000000, 0.0011361300000000 ] - [ 0.0000836400000000, -0.0000584600000000, -0.0000091600000000 ] - [ -0.0001714200000000, -0.0004653000000000, 0.0009970100000000 ] - [ 0.0000390700000000, -0.0000415800000000, 0.0000683100000000 ] - [ -0.0006855800000000, 0.0022475100000000, -0.0011449900000000 ] - [ 0.0002395600000000, -0.0000647100000000, -0.0000557900000000 ] - [ -0.0000637400000000, -0.0000752900000000, 0.0001527800000000 ] - [ -0.0000761200000000, 0.0000443600000000, 0.0001397000000000 ] - [ 0.0001166900000000, 0.0002386200000000, 0.0001415100000000 ] - [ 0.0006375500000000, 0.0006865800000000, -0.0005083700000000 ] - [ 0.0000421600000000, -0.0001781100000000, 0.0001796900000000 ] - [ -0.0000333400000000, 0.0002487100000000, 0.0002562300000000 ] - [ 0.0003020800000000, -0.0000639700000000, -0.0000434000000000 ] - [ -0.0001168500000000, 0.0001114700000000, 0.0002579500000000 ] - [ 0.0010295900000000, 0.0002044800000000, 0.0033377400000000 ] - [ -0.0001297400000000, -0.0001467500000000, -0.0001977900000000 ] - [ -0.0001603400000000, 0.0001204800000000, -0.0001854200000000 ] - [ 0.0000531300000000, 0.0001368200000000, 0.0005484400000000 ] - [ -0.0003191900000000, -0.0000843600000000, 0.0000217500000000 ] - [ -0.0001338700000000, 0.0002192000000000, 0.0002890700000000 ] - [ 0.0006413800000000, 0.0013000200000000, 0.0010734600000000 ] - [ 0.0000468100000000, -0.0000309100000000, -0.0000762100000000 ] - [ -0.0002325500000000, -0.0004396800000000, 0.0004998000000000 ] - [ -0.0000676500000000, -0.0002418800000000, -0.0001681000000000 ] - [ -0.0000165900000000, -0.0000145700000000, 0.0001583000000000 ] - [ 0.0002682100000000, -0.0005408000000000, -0.0000332900000000 ] - [ -0.0002001200000000, -0.0000576800000000, 0.0001990100000000 ] - [ 0.0010017400000000, -0.0005174100000000, 0.0002867000000000 ] - [ -0.0001626800000000, 0.0001244700000000, 0.0002724700000000 ] - [ 0.0002409300000000, -0.0008867500000000, 0.0050537000000000 ] - [ 0.0000460000000000, 0.0003550500000000, -0.0004882700000000 ] - [ -0.0001564500000000, -0.0003789800000000, -0.0002901900000000 ] - [ 0.0005984700000000, -0.0001722700000000, -0.0011202500000000 ] - [ -0.0000392700000000, 0.0001815100000000, -0.0004940200000000 ] - [ -0.0001867600000000, 0.0000407200000000, -0.0000421300000000 ] - [ 0.0000121900000000, -0.0003499800000000, 0.0000990300000000 ] - [ -0.0002958500000000, -0.0000983400000000, 0.0001970000000000 ] - [ -0.0009798300000000, -0.0000153600000000, 0.0007523300000000 ] - [ -0.0002101700000000, 0.0000478500000000, -0.0000088600000000 ] - [ 0.0001830300000000, 0.0000397900000000, 0.0001470700000000 ] - [ 0.0000194600000000, 0.0001692500000000, 0.0000882900000000 ] - [ 0.0001656500000000, 0.0002920700000000, 0.0001337800000000 ] - [ 0.0001263200000000, 0.0000126300000000, -0.0000384300000000 ] - [ 0.0004238100000000, 0.0003660600000000, 0.0002236500000000 ] - [ -0.0000207200000000, 0.0000306900000000, -0.0003254700000000 ] - [ -0.0000364400000000, -0.0000021900000000, 0.0000762600000000 ] - [ 0.0002393700000000, -0.0000481500000000, 0.0003349900000000 ] - [ 0.0000016400000000, 0.0002058900000000, -0.0002084000000000 ] - [ 0.0001038600000000, 0.0000307200000000, 0.0000479600000000 ] - [ 0.0003140600000000, 0.0003368000000000, -0.0006183500000000 ] - [ -0.0000049600000000, -0.0002868700000000, 0.0001485600000000 ] - [ -0.0002162500000000, -0.0002182900000000, -0.0000658000000000 ] - [ 0.0000628100000000, -0.0001510200000000, 0.0001430200000000 ] - [ -0.0000406300000000, 0.0000396600000000, -0.0000106100000000 ] - [ -0.0001423600000000, -0.0000693700000000, 0.0000570700000000 ] - [ 0.0008685700000000, 0.0001290500000000, 0.0003327300000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000692400000000, 0.0004730000000000, 0.0001968800000000 ] - [ 0.0001897200000000, -0.0001990400000000, -0.0002523300000000 ] - [ -0.0002071000000000, -0.0002049600000000, 0.0002749100000000 ] - [ -0.0000266900000000, -0.0006515900000000, -0.0005878900000000 ] - [ 0.0038211700000000, -0.0025993300000000, 0.0133637200000000 ] - [ 0.0001445200000000, -0.0000571300000000, 0.0000417700000000 ] - [ 0.0000909200000000, 0.0000972300000000, -0.0000534500000000 ] - [ -0.0001356400000000, 0.0000311400000000, 0.0000763700000000 ] - [ -0.0005335200000000, 0.0017013200000000, -0.0005508600000000 ] - [ -0.0001939600000000, 0.0001279000000000, 0.0002353200000000 ] - [ 0.0000615300000000, 0.0000540400000000, -0.0002190400000000 ] - [ 0.0000540400000000, -0.0001425100000000, -0.0000354100000000 ] - [ -0.0000971700000000, -0.0001932000000000, -0.0000725500000000 ] - [ 0.0005413900000000, 0.0005386500000000, -0.0000035100000000 ] - [ -0.0000315000000000, -0.0002339200000000, -0.0004469200000000 ] - [ 0.0000897200000000, -0.0001354100000000, -0.0000875400000000 ] - [ -0.0006526200000000, 0.0036890000000000, -0.0011711100000000 ] - [ 0.0000557300000000, 0.0000677500000000, 0.0000235400000000 ] - [ 0.0000348400000000, 0.0004621400000000, -0.0009840600000000 ] - [ -0.0000294700000000, 0.0000555600000000, 0.0000706600000000 ] - [ 0.0007004600000000, -0.0024182200000000, 0.0011311000000000 ] - [ -0.0002265200000000, 0.0002060400000000, 0.0000642400000000 ] - [ 0.0000555900000000, 0.0000629900000000, -0.0000131300000000 ] - [ 0.0000619900000000, 0.0000943800000000, -0.0001493100000000 ] - [ -0.0001259100000000, -0.0002273500000000, -0.0002820600000000 ] - [ -0.0006453900000000, -0.0006996400000000, 0.0003717500000000 ] - [ -0.0000552200000000, 0.0000396100000000, -0.0001698100000000 ] - [ -0.0001083100000000, -0.0002427800000000, -0.0002701000000000 ] - [ -0.0000337500000000, -0.0002029600000000, 0.0003090500000000 ] - [ -0.0001511900000000, 0.0001559800000000, 0.0000086600000000 ] - [ -0.0008054000000000, 0.0000714500000000, -0.0036711200000000 ] - [ -0.0001378100000000, -0.0001205400000000, -0.0000662200000000 ] - [ -0.0001060400000000, 0.0001467200000000, -0.0000816200000000 ] - [ 0.0002041700000000, -0.0003925900000000, -0.0007993100000000 ] - [ 0.0000531600000000, -0.0001814300000000, 0.0002474000000000 ] - [ 0.0004010600000000, 0.0000426900000000, -0.0000313300000000 ] - [ -0.0006226000000000, -0.0012917700000000, -0.0010465800000000 ] - [ -0.0000505500000000, 0.0000345800000000, 0.0000802700000000 ] - [ 0.0002390400000000, 0.0004523100000000, -0.0005131700000000 ] - [ 0.0000640300000000, 0.0002372800000000, 0.0001633700000000 ] - [ 0.0000091000000000, 0.0000216300000000, -0.0001676800000000 ] - [ -0.0002599100000000, 0.0005289700000000, 0.0000222700000000 ] - [ 0.0001942800000000, 0.0000509700000000, -0.0001905700000000 ] - [ -0.0010098300000000, 0.0005272200000000, -0.0003022100000000 ] - [ 0.0001635500000000, -0.0001248600000000, -0.0002740600000000 ] - [ -0.0002259500000000, 0.0008231800000000, -0.0050336500000000 ] - [ -0.0000498600000000, -0.0003624100000000, 0.0004839400000000 ] - [ 0.0001584300000000, 0.0003833400000000, 0.0002914200000000 ] - [ -0.0005990900000000, 0.0001423300000000, 0.0014150900000000 ] - [ 0.0000493800000000, -0.0001488700000000, 0.0002161100000000 ] - [ 0.0001803500000000, -0.0000780300000000, -0.0002416600000000 ] - [ 0.0000244300000000, 0.0000697800000000, -0.0000908900000000 ] - [ 0.0000156800000000, 0.0000887300000000, -0.0002326000000000 ] - [ 0.0007215300000000, 0.0000113100000000, -0.0008707800000000 ] - [ 0.0001761700000000, 0.0002365300000000, 0.0000236800000000 ] - [ 0.0000997000000000, -0.0000307100000000, -0.0001875100000000 ] - [ -0.0000584600000000, -0.0004536300000000, -0.0001024400000000 ] - [ -0.0001309700000000, -0.0000126800000000, -0.0001459800000000 ] - [ 0.0001573000000000, -0.0000235900000000, 0.0000749100000000 ] - [ -0.0004443300000000, -0.0003359400000000, 0.0000590500000000 ] - [ 0.0000097300000000, 0.0000052900000000, 0.0000438800000000 ] - [ 0.0000264400000000, -0.0000334400000000, 0.0002065800000000 ] - [ -0.0002387400000000, 0.0000840000000000, -0.0000500000000000 ] - [ -0.0000378600000000, 0.0000776500000000, 0.0002000100000000 ] - [ 0.0001792400000000, -0.0000211600000000, -0.0000120100000000 ] - [ -0.0000303600000000, -0.0003433300000000, 0.0005923800000000 ] - [ 0.0000378400000000, 0.0000037500000000, -0.0001637200000000 ] - [ -0.0000680700000000, 0.0002298000000000, 0.0001512200000000 ] - [ -0.0000221400000000, 0.0004306400000000, -0.0001326500000000 ] - [ 0.0000047400000000, -0.0003208300000000, 0.0000221500000000 ] - [ -0.0001394000000000, 0.0000801300000000, -0.0000929300000000 ] - [ -0.0008488600000000, -0.0001531500000000, -0.0006119200000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010265700000000, -0.0019059500000000, 0.0018682900000000 ] - [ -0.0001375600000000, -0.0002697600000000, -0.0003349100000000 ] - [ -0.0000211700000000, 0.0000636500000000, 0.0000390000000000 ] - [ -0.0003717200000000, -0.0003668900000000, -0.0002459000000000 ] - [ -0.0003071700000000, 0.0000124800000000, 0.0001751700000000 ] - [ 0.0002440600000000, -0.0003169600000000, -0.0009377200000000 ] - [ -0.0000251300000000, 0.0000328800000000, -0.0000024100000000 ] - [ 0.0005724000000000, 0.0000600700000000, -0.0002397000000000 ] - [ 0.0034914100000000, 0.0009114800000000, 0.0000581300000000 ] - [ -0.0000730100000000, -0.0000262800000000, 0.0003342300000000 ] - [ -0.0000649800000000, 0.0000755300000000, 0.0000240700000000 ] - [ 0.0001312100000000, -0.0000674500000000, -0.0000789600000000 ] - [ 0.0000987400000000, 0.0000142400000000, 0.0000722100000000 ] - [ -0.0000228300000000, 0.0000202900000000, 0.0001620400000000 ] - [ -0.0001689100000000, -0.0001173600000000, -0.0001268200000000 ] - [ 0.0001937100000000, 0.0000383100000000, -0.0000102200000000 ] - [ 0.0000300600000000, -0.0000602500000000, -0.0000336500000000 ] - [ 0.0000806800000000, -0.0004169800000000, 0.0001949600000000 ] - [ 0.0003942400000000, -0.0003798300000000, -0.0002579800000000 ] - [ -0.0000326500000000, -0.0000055400000000, 0.0000916000000000 ] - [ -0.0001045300000000, -0.0002441600000000, -0.0000384100000000 ] - [ 0.0001663300000000, -0.0009035300000000, 0.0007697100000000 ] - [ 0.0001006000000000, 0.0000449100000000, 0.0001187100000000 ] - [ 0.0006721600000000, -0.0000217500000000, 0.0000500100000000 ] - [ 0.0003745900000000, -0.0002577500000000, 0.0001919200000000 ] - [ 0.0001568500000000, -0.0000930600000000, 0.0005217700000000 ] - [ -0.0000579900000000, -0.0000293200000000, 0.0000058200000000 ] - [ 0.0004418900000000, -0.0000556200000000, 0.0000744200000000 ] - [ -0.1046613500000000, -0.0006283900000000, -0.0003507400000000 ] - [ -0.0000319600000000, 0.0001388300000000, 0.0001377200000000 ] - [ 0.0000788500000000, 0.0001383100000000, -0.0003249300000000 ] - [ -0.0001554600000000, -0.0003262400000000, -0.0001393400000000 ] - [ 0.0000598800000000, 0.0000579200000000, -0.0000583100000000 ] - [ -0.0000097400000000, 0.0001100400000000, -0.0003945800000000 ] - [ 0.0000980000000000, -0.0003975900000000, 0.0000280700000000 ] - [ 0.0000788300000000, 0.0000261200000000, -0.0001106600000000 ] - [ 0.0210722100000000, -0.0148136200000000, 0.0147791200000000 ] - [ -0.0002857900000000, 0.0000986500000000, 0.0001677700000000 ] - [ -0.0000112300000000, 0.0000938600000000, -0.0000752000000000 ] - [ 0.0001333500000000, 0.0001652900000000, 0.0002093900000000 ] - [ -0.0005895600000000, 0.0003792400000000, -0.0003432400000000 ] - [ 0.0015520600000000, 0.0012296200000000, 0.0000917300000000 ] - [ -0.0019850300000000, -0.0007550800000000, -0.0001161000000000 ] - [ -0.0013776500000000, 0.0001285600000000, -0.0002198200000000 ] - [ 0.0000430700000000, 0.0010853700000000, -0.0011147600000000 ] - [ 0.0002223800000000, 0.0000799100000000, 0.0002018900000000 ] - [ 0.0004212600000000, -0.0000055600000000, -0.0000554000000000 ] - [ -0.0004142000000000, -0.0002443600000000, 0.0003080400000000 ] - [ 0.0000158800000000, 0.0000698500000000, 0.0001816700000000 ] - [ 0.0152727400000000, 0.0051871200000000, -0.0238048900000000 ] - [ -0.0000841400000000, -0.0001329300000000, 0.0000548400000000 ] - [ -0.0001055700000000, -0.0001551100000000, -0.0000369000000000 ] - [ 0.0584036500000000, 0.0234978800000000, 0.0112371600000000 ] - [ 0.0002534200000000, -0.0001472800000000, 0.0001568300000000 ] - [ 0.0044223000000000, -0.0092941800000000, -0.0044498000000000 ] - [ 0.0003231600000000, 0.0000128900000000, -0.0001108200000000 ] - [ -0.0000617800000000, -0.0002048800000000, -0.0000960900000000 ] - [ 0.0001076900000000, -0.0000631200000000, 0.0000887100000000 ] - [ 0.0002781400000000, 0.0000246200000000, 0.0000655400000000 ] - [ -0.0000133000000000, 0.0000735900000000, 0.0001807400000000 ] - [ -0.0001833600000000, 0.0002301600000000, -0.0002687000000000 ] - [ 0.0000914700000000, -0.0000090400000000, 0.0000931100000000 ] - [ 0.0003912200000000, -0.0001769900000000, 0.0000214000000000 ] - [ 0.0000755600000000, 0.0000109300000000, 0.0001515100000000 ] - [ 0.0000296400000000, -0.0000335900000000, 0.0000147500000000 ] - [ 0.0003913200000000, 0.0001323400000000, -0.0000763600000000 ] - [ 0.0001332100000000, -0.0001045400000000, 0.0000824200000000 ] - [ 0.0010324600000000, -0.0011428400000000, 0.0014797000000000 ] - [ -0.0010204100000000, -0.0005835900000000, -0.0003880400000000 ] - [ -0.0000526100000000, -0.0003076800000000, -0.0000824200000000 ] - [ -0.0003871300000000, 0.0000152100000000, -0.0002448200000000 ] - [ -0.0003393300000000, 0.0008048900000000, 0.0006844200000000 ]- atom: 29 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010199200000000, 0.0019020100000000, -0.0018680700000000 ] - [ 0.0001338300000000, 0.0002683800000000, 0.0003332400000000 ] - [ 0.0000194700000000, -0.0000677100000000, -0.0000369900000000 ] - [ 0.0003723300000000, 0.0003671700000000, 0.0002494400000000 ] - [ 0.0001704300000000, -0.0000064900000000, -0.0001590300000000 ] - [ -0.0003726500000000, 0.0003067200000000, 0.0008983600000000 ] - [ 0.0001648400000000, -0.0000207600000000, -0.0000101100000000 ] - [ -0.0005830700000000, -0.0000782900000000, 0.0001032300000000 ] - [ -0.0035167400000000, -0.0007783300000000, -0.0000424600000000 ] - [ 0.0000583100000000, -0.0001125700000000, -0.0003405100000000 ] - [ 0.0000600800000000, -0.0000558600000000, -0.0001548100000000 ] - [ -0.0001172000000000, -0.0000723900000000, 0.0000877400000000 ] - [ -0.0000898900000000, -0.0000289300000000, 0.0000676500000000 ] - [ 0.0000160900000000, -0.0000053000000000, -0.0000243900000000 ] - [ 0.0001859600000000, 0.0002593500000000, 0.0001193000000000 ] - [ -0.0000538400000000, -0.0000475200000000, 0.0000237300000000 ] - [ 0.0001102700000000, 0.0000535300000000, 0.0000197900000000 ] - [ 0.0000570500000000, 0.0004251900000000, -0.0001785900000000 ] - [ -0.0005477900000000, 0.0003786100000000, 0.0002762900000000 ] - [ 0.0000393900000000, 0.0000203200000000, 0.0000469500000000 ] - [ 0.0001209900000000, 0.0001070400000000, 0.0000344900000000 ] - [ -0.0001542500000000, 0.0010374900000000, -0.0007551700000000 ] - [ -0.0001111000000000, -0.0000525600000000, 0.0000279300000000 ] - [ -0.0006762300000000, 0.0001526900000000, -0.0000569600000000 ] - [ -0.0003862400000000, 0.0002721200000000, -0.0003314000000000 ] - [ -0.0001502400000000, 0.0000819900000000, -0.0006619700000000 ] - [ 0.0000445300000000, -0.0001105400000000, 0.0000059100000000 ] - [ -0.0005753300000000, 0.0000609900000000, -0.0000770000000000 ] - [ 0.1032046500000000, -0.0011572200000000, 0.0001987600000000 ] - [ -0.0002362100000000, 0.0001266000000000, 0.0001275700000000 ] - [ 0.0001849900000000, 0.0001279100000000, 0.0000599900000000 ] - [ -0.0001100500000000, 0.0000582300000000, -0.0001268300000000 ] - [ -0.0003266900000000, 0.0002095700000000, -0.0002096300000000 ] - [ 0.0002740300000000, -0.0003776200000000, 0.0001379500000000 ] - [ -0.0003610000000000, 0.0001346200000000, 0.0002434900000000 ] - [ 0.0001936400000000, 0.0002413100000000, 0.0003768200000000 ] - [ -0.0212448900000000, 0.0151911500000000, -0.0151218300000000 ] - [ 0.0002793000000000, -0.0000950000000000, -0.0001625100000000 ] - [ 0.0000212000000000, -0.0000848800000000, 0.0000684900000000 ] - [ -0.0001421400000000, -0.0001716800000000, -0.0002175200000000 ] - [ 0.0005850400000000, -0.0003740300000000, 0.0003362200000000 ] - [ -0.0014587100000000, -0.0012044900000000, -0.0000652100000000 ] - [ 0.0019794700000000, 0.0007425700000000, 0.0001234600000000 ] - [ 0.0013946500000000, -0.0001391500000000, 0.0002361400000000 ] - [ -0.0000366900000000, -0.0010827000000000, 0.0011067300000000 ] - [ -0.0002293900000000, -0.0000840100000000, -0.0002200600000000 ] - [ -0.0004129700000000, 0.0000021600000000, 0.0000517700000000 ] - [ 0.0004129500000000, 0.0002469400000000, -0.0003056300000000 ] - [ 0.0000025000000000, -0.0001002400000000, 0.0000949400000000 ] - [ -0.0151984300000000, -0.0051654000000000, 0.0237841600000000 ] - [ 0.0000721100000000, 0.0000975600000000, -0.0003410600000000 ] - [ 0.0001423800000000, -0.0001275300000000, 0.0000481500000000 ] - [ -0.0568433800000000, -0.0225179300000000, -0.0108644600000000 ] - [ -0.0005417900000000, 0.0001602500000000, -0.0001206700000000 ] - [ -0.0045306000000000, 0.0097234000000000, 0.0045145700000000 ] - [ -0.0000406100000000, -0.0000032600000000, 0.0000734600000000 ] - [ 0.0000271300000000, -0.0000792100000000, 0.0000842300000000 ] - [ -0.0000620800000000, 0.0003363800000000, -0.0000928000000000 ] - [ 0.0000113200000000, -0.0000331800000000, -0.0000267500000000 ] - [ 0.0000017800000000, -0.0000367000000000, 0.0001033800000000 ] - [ 0.0001717000000000, -0.0001944900000000, -0.0000129400000000 ] - [ -0.0001005700000000, -0.0000291400000000, 0.0001893100000000 ] - [ -0.0003790500000000, 0.0002109800000000, 0.0002619200000000 ] - [ -0.0001143700000000, 0.0002730200000000, -0.0001625900000000 ] - [ 0.0002534300000000, 0.0000442500000000, 0.0000199200000000 ] - [ -0.0001105200000000, -0.0001486300000000, 0.0000437100000000 ] - [ -0.0000991300000000, -0.0001783000000000, -0.0000934700000000 ] - [ -0.0013471500000000, 0.0011553100000000, -0.0014603200000000 ] - [ 0.0010483400000000, 0.0008730000000000, 0.0003985000000000 ] - [ 0.0000144000000000, 0.0000263400000000, 0.0000900800000000 ] - [ 0.0001050900000000, -0.0000044100000000, 0.0002071500000000 ] - [ 0.0003472200000000, -0.0008487400000000, -0.0009732100000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0012749500000000, 0.0000352400000000, 0.0000077100000000 ] - [ -0.0000321500000000, -0.0001163000000000, -0.0000564100000000 ] - [ -0.0002684600000000, -0.0001312100000000, 0.0002725000000000 ] - [ -0.0000012700000000, -0.0000156800000000, -0.0000014600000000 ] - [ 0.0024296100000000, 0.0010685000000000, 0.0006322400000000 ] - [ 0.0002135700000000, -0.0002084800000000, 0.0002278200000000 ] - [ 0.0002450100000000, 0.0001386200000000, -0.0000719800000000 ] - [ 0.0009085500000000, 0.0012897800000000, -0.0018039200000000 ] - [ 0.0004980000000000, 0.0000743300000000, 0.0001542600000000 ] - [ -0.0001721300000000, -0.0001661700000000, 0.0000324000000000 ] - [ 0.0005607500000000, -0.0004371100000000, -0.0005406100000000 ] - [ -0.0000711500000000, 0.0001254400000000, -0.0002259700000000 ] - [ -0.0002791200000000, 0.0000259100000000, -0.0000987900000000 ] - [ 0.0001486500000000, 0.0002475100000000, 0.0000459300000000 ] - [ 0.0010607400000000, -0.0005203200000000, -0.0002924500000000 ] - [ -0.0001672600000000, 0.0002161300000000, -0.0000413000000000 ] - [ 0.0001105200000000, 0.0001104600000000, -0.0000201600000000 ] - [ -0.0001874500000000, -0.0000509100000000, 0.0002034500000000 ] - [ 0.0001876500000000, -0.0000535100000000, 0.0010048700000000 ] - [ -0.0003847500000000, -0.0000118400000000, -0.0000057200000000 ] - [ 0.0002005800000000, 0.0001950700000000, -0.0001924100000000 ] - [ 0.0003093800000000, 0.0000862600000000, 0.0002421200000000 ] - [ 0.0001037000000000, -0.0000607300000000, 0.0000520000000000 ] - [ -0.0000330100000000, 0.0004425000000000, -0.0002954300000000 ] - [ -0.0002832400000000, 0.0005387100000000, -0.0006026800000000 ] - [ 0.0003818800000000, 0.0005153400000000, 0.0000551300000000 ] - [ 0.0001553900000000, -0.0001145100000000, 0.0001033700000000 ] - [ -0.0004564700000000, 0.0001483500000000, -0.0002651800000000 ] - [ 0.0213862400000000, -0.0152499700000000, 0.0153032700000000 ] - [ -0.0004153300000000, -0.0000795700000000, 0.0002225300000000 ] - [ 0.0001162300000000, 0.0002982800000000, 0.0000340600000000 ] - [ 0.0000032200000000, -0.0002053600000000, -0.0002290400000000 ] - [ -0.0007197500000000, 0.0004752600000000, -0.0005119200000000 ] - [ 0.0015985100000000, 0.0000780500000000, -0.0008687800000000 ] - [ -0.0021190800000000, -0.0000474800000000, 0.0002710600000000 ] - [ -0.0012506800000000, 0.0000136000000000, -0.0010902300000000 ] - [ -0.0980736900000000, -0.0187682100000000, 0.0184704800000000 ] - [ 0.0000197400000000, -0.0000116500000000, 0.0000945000000000 ] - [ 0.0002346700000000, 0.0000962200000000, -0.0002345600000000 ] - [ -0.0000283000000000, -0.0002341500000000, 0.0000090100000000 ] - [ 0.0033840000000000, -0.0023931400000000, 0.0023928500000000 ] - [ 0.0001368900000000, 0.0005730800000000, 0.0000993100000000 ] - [ 0.0002074500000000, 0.0001002400000000, -0.0000397800000000 ] - [ 0.0009480400000000, -0.0000400700000000, -0.0005691800000000 ] - [ 0.0007425000000000, 0.0004676000000000, -0.0002850600000000 ] - [ -0.0005478000000000, -0.0000291900000000, 0.0001378400000000 ] - [ -0.0010062000000000, -0.0000120800000000, -0.0006456400000000 ] - [ 0.0006682100000000, -0.0003924200000000, 0.0005324300000000 ] - [ 0.0002400400000000, -0.0000532400000000, 0.0001404400000000 ] - [ -0.0031167300000000, 0.0013534800000000, 0.0015047800000000 ] - [ -0.0000731300000000, 0.0000584600000000, -0.0005282300000000 ] - [ 0.0001862400000000, -0.0003497800000000, -0.0001699500000000 ] - [ 0.0009507100000000, -0.0003398000000000, 0.0002507900000000 ] - [ -0.0006806600000000, 0.0002620600000000, -0.0002033300000000 ] - [ -0.0004470700000000, -0.0010547500000000, -0.0017517800000000 ] - [ -0.0005379200000000, -0.0003497500000000, 0.0005036600000000 ] - [ 0.0005674100000000, 0.0002493300000000, 0.0003284100000000 ] - [ 0.0003028700000000, 0.0001364200000000, 0.0000156600000000 ] - [ 0.0005178800000000, -0.0000041200000000, 0.0002024500000000 ] - [ 0.0003383500000000, -0.0005113000000000, -0.0002354300000000 ] - [ 0.0000256300000000, -0.0002723600000000, -0.0000428700000000 ] - [ -0.0003267200000000, 0.0000686900000000, 0.0003410700000000 ] - [ 0.0000578100000000, 0.0001791800000000, -0.0000469100000000 ] - [ 0.0003198400000000, 0.0000207200000000, 0.0000096700000000 ] - [ 0.0004561000000000, 0.0004781900000000, -0.0001918500000000 ] - [ 0.0001562100000000, -0.0000022800000000, -0.0001223500000000 ] - [ -0.0001825600000000, -0.0004408600000000, -0.0004177800000000 ] - [ 0.0554078300000000, 0.0155428100000000, -0.0219625000000000 ] - [ 0.0098190100000000, 0.0207859700000000, 0.0040279400000000 ] - [ -0.0002251000000000, -0.0000545300000000, 0.0000283100000000 ] - [ -0.0000343300000000, -0.0000998600000000, 0.0001036900000000 ] - [ 0.0045409600000000, -0.0036131100000000, -0.0133963800000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0013264600000000, -0.0000047400000000, -0.0000396600000000 ] - [ 0.0000291200000000, 0.0001203400000000, 0.0000599500000000 ] - [ 0.0002669500000000, 0.0001306900000000, -0.0002723000000000 ] - [ 0.0000032300000000, 0.0000176800000000, 0.0000040000000000 ] - [ -0.0025865100000000, -0.0010677800000000, -0.0006322600000000 ] - [ -0.0003424300000000, 0.0002018100000000, -0.0002445000000000 ] - [ -0.0001062900000000, -0.0001323700000000, 0.0000587600000000 ] - [ -0.0009242700000000, -0.0013019000000000, 0.0016555300000000 ] - [ -0.0005165200000000, 0.0000588600000000, -0.0001464400000000 ] - [ 0.0001580200000000, 0.0000264800000000, -0.0000413300000000 ] - [ -0.0005540100000000, 0.0004535000000000, 0.0004064700000000 ] - [ 0.0000833800000000, -0.0002661000000000, 0.0002382800000000 ] - [ 0.0002886200000000, -0.0000399100000000, 0.0002399900000000 ] - [ -0.0001564700000000, -0.0002334300000000, 0.0000923400000000 ] - [ -0.0010617600000000, 0.0006758600000000, 0.0002920400000000 ] - [ 0.0003068800000000, -0.0002263100000000, 0.0000557300000000 ] - [ 0.0000290600000000, -0.0001186500000000, 0.0000051900000000 ] - [ 0.0003269800000000, 0.0000567300000000, -0.0001901800000000 ] - [ -0.0003279900000000, 0.0000407100000000, -0.0010080900000000 ] - [ 0.0003971100000000, 0.0000255900000000, 0.0001454000000000 ] - [ -0.0001868500000000, -0.0003371500000000, 0.0001841500000000 ] - [ -0.0002788500000000, 0.0000554400000000, -0.0002376900000000 ] - [ -0.0001099200000000, 0.0000482800000000, 0.0000915800000000 ] - [ 0.0000213900000000, -0.0003127800000000, 0.0002916700000000 ] - [ 0.0002722800000000, -0.0005301100000000, 0.0004643400000000 ] - [ -0.0003747400000000, -0.0005298600000000, -0.0001952300000000 ] - [ -0.0001703600000000, -0.0000255500000000, -0.0000953100000000 ] - [ 0.0003176100000000, -0.0001405200000000, 0.0002620000000000 ] - [ -0.0209307600000000, 0.0146511000000000, -0.0147015500000000 ] - [ 0.0001495000000000, 0.0003474000000000, 0.0000438400000000 ] - [ 0.0001483300000000, -0.0000320700000000, -0.0003028200000000 ] - [ -0.0002726900000000, -0.0000618800000000, -0.0000357600000000 ] - [ 0.0004548100000000, -0.0002048300000000, 0.0002415800000000 ] - [ -0.0014123300000000, -0.0003781600000000, 0.0006292500000000 ] - [ 0.0018449600000000, -0.0002042500000000, 0.0000033700000000 ] - [ 0.0015214900000000, 0.0002526000000000, 0.0013435400000000 ] - [ 0.1001207000000000, 0.0195306300000000, -0.0198308400000000 ] - [ -0.0000237000000000, 0.0000155300000000, -0.0000909800000000 ] - [ -0.0002277800000000, -0.0000891200000000, 0.0002277600000000 ] - [ 0.0000202200000000, 0.0002281900000000, -0.0000177700000000 ] - [ -0.0034049000000000, 0.0023990700000000, -0.0023995400000000 ] - [ -0.0001252500000000, -0.0005782600000000, -0.0001101700000000 ] - [ -0.0002108500000000, -0.0001090800000000, 0.0000406600000000 ] - [ -0.0009512400000000, 0.0000403700000000, 0.0005821700000000 ] - [ -0.0007374600000000, -0.0004640800000000, 0.0002927400000000 ] - [ 0.0005504800000000, 0.0000244800000000, -0.0001329300000000 ] - [ 0.0010133200000000, 0.0000175900000000, 0.0006498700000000 ] - [ -0.0006679800000000, 0.0003969700000000, -0.0005409400000000 ] - [ -0.0002289300000000, 0.0000203700000000, 0.0001387100000000 ] - [ 0.0031439500000000, -0.0013166600000000, -0.0017875400000000 ] - [ 0.0000627800000000, -0.0000933400000000, 0.0002481900000000 ] - [ -0.0001509700000000, 0.0000674400000000, 0.0001812500000000 ] - [ -0.0012299000000000, 0.0002928300000000, -0.0002575300000000 ] - [ 0.0003991500000000, -0.0002535800000000, 0.0002418200000000 ] - [ 0.0004210700000000, 0.0013442400000000, 0.0017776900000000 ] - [ 0.0008245900000000, 0.0003654000000000, -0.0005457000000000 ] - [ -0.0006079700000000, -0.0005332300000000, -0.0003441500000000 ] - [ -0.0002663800000000, 0.0001409500000000, -0.0000240000000000 ] - [ -0.0002346400000000, -0.0000052400000000, -0.0001663300000000 ] - [ -0.0003538900000000, 0.0005529400000000, 0.0005202700000000 ] - [ -0.0000356900000000, 0.0003068300000000, -0.0002387200000000 ] - [ 0.0003155400000000, -0.0001041300000000, -0.0000600100000000 ] - [ -0.0000520200000000, -0.0001472300000000, 0.0003347000000000 ] - [ -0.0003632600000000, 0.0002620200000000, -0.0000222600000000 ] - [ -0.0001744600000000, -0.0004691700000000, 0.0002278500000000 ] - [ 0.0001264100000000, -0.0000022800000000, 0.0000884100000000 ] - [ 0.0002177600000000, 0.0001587400000000, 0.0004073700000000 ] - [ -0.0575541100000000, -0.0161039200000000, 0.0228902900000000 ] - [ -0.0098743500000000, -0.0203752600000000, -0.0039702900000000 ] - [ 0.0001900300000000, -0.0002251000000000, -0.0000204400000000 ] - [ -0.0002439000000000, 0.0001087700000000, -0.0001404200000000 ] - [ -0.0046668700000000, 0.0035815500000000, 0.0131849000000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0028984500000000, -0.0002459500000000, 0.0002189300000000 ] - [ 0.0008449200000000, -0.0004285600000000, 0.0004687000000000 ] - [ 0.0011351600000000, 0.0000067300000000, -0.0006648600000000 ] - [ -0.0006314900000000, -0.0004881200000000, -0.0004958200000000 ] - [ -0.0007528400000000, 0.0000838600000000, -0.0001553400000000 ] - [ 0.0067090200000000, 0.0035328800000000, -0.0002319100000000 ] - [ -0.0002426300000000, -0.0000094500000000, -0.0001643700000000 ] - [ 0.0167733400000000, -0.0007415800000000, 0.0047932200000000 ] - [ -0.0002991200000000, -0.0000502900000000, -0.0000371200000000 ] - [ 0.0050428000000000, -0.0008749000000000, -0.0023475300000000 ] - [ -0.0005245400000000, 0.0001320600000000, 0.0001765000000000 ] - [ 0.0002793000000000, -0.0001385700000000, 0.0001115900000000 ] - [ 0.0005046800000000, 0.0003745000000000, 0.0002036300000000 ] - [ -0.0004964500000000, -0.0003519200000000, 0.0002254700000000 ] - [ -0.0004775600000000, 0.0002394200000000, -0.0001053800000000 ] - [ 0.0003993100000000, -0.0000237400000000, -0.0000411500000000 ] - [ -0.0006159200000000, 0.0000732900000000, -0.0001704900000000 ] - [ 0.0068539000000000, 0.0035901000000000, -0.0002334800000000 ] - [ -0.0003826100000000, -0.0000176700000000, -0.0001502700000000 ] - [ 0.0178745200000000, -0.0009708500000000, 0.0052197500000000 ] - [ -0.0002833900000000, -0.0001903200000000, -0.0000447900000000 ] - [ 0.0050450600000000, -0.0007332500000000, -0.0023121900000000 ] - [ -0.0005332800000000, 0.0001174400000000, 0.0003150300000000 ] - [ 0.0002662000000000, 0.0000013200000000, 0.0001027400000000 ] - [ 0.0004952800000000, 0.0003874700000000, 0.0000639100000000 ] - [ -0.0004876500000000, -0.0003650700000000, 0.0000851600000000 ] - [ -0.0004939800000000, 0.0000999300000000, -0.0000949000000000 ] - [ 0.0002600900000000, -0.0000154100000000, -0.0000551700000000 ] - [ 0.0001764000000000, -0.0000810700000000, 0.0000520800000000 ] - [ 0.0002817000000000, -0.0000815400000000, 0.0012169600000000 ] - [ 0.0003578000000000, -0.0009784100000000, -0.0001383900000000 ] - [ -0.0005491900000000, 0.0001748400000000, 0.0001123900000000 ] - [ -0.0000975300000000, 0.0001880200000000, -0.0002159700000000 ] - [ 0.0005529100000000, -0.0003400300000000, 0.0009511400000000 ] - [ 0.0000938400000000, -0.0012431100000000, 0.0001308200000000 ] - [ -0.0002780800000000, 0.0004390600000000, 0.0003787800000000 ] - [ 0.0007442200000000, 0.0006420500000000, 0.0000306200000000 ] - [ -0.0010083400000000, -0.0001326400000000, 0.0004675800000000 ] - [ -0.0005492400000000, -0.0002863700000000, -0.0000192900000000 ] - [ 0.0006666900000000, 0.0005338000000000, 0.0003923200000000 ] - [ 0.0007353800000000, 0.0006532100000000, 0.0000234100000000 ] - [ -0.0010112500000000, -0.0001385300000000, 0.0004641700000000 ] - [ -0.0005492400000000, -0.0002914200000000, -0.0000106400000000 ] - [ 0.0006699400000000, 0.0005397000000000, 0.0003973100000000 ] - [ -0.0610338700000000, 0.0004519200000000, 0.0004443000000000 ] - [ 0.0010882000000000, -0.0000163300000000, 0.0000263600000000 ] - [ 0.0010698300000000, -0.0002500300000000, 0.0000164300000000 ] - [ -0.0009073200000000, -0.0000264900000000, -0.0002500700000000 ] - [ -0.0000009500000000, 0.0001827200000000, -0.0000855300000000 ] - [ 0.0000263800000000, 0.0000115100000000, -0.0002294100000000 ] - [ -0.0022645700000000, -0.0044788300000000, 0.0004283100000000 ] - [ -0.0002180600000000, -0.0007087200000000, -0.0003107900000000 ] - [ -0.0006207100000000, 0.0009445000000000, -0.0017909400000000 ] - [ 0.0004982800000000, 0.0001619900000000, -0.0000142300000000 ] - [ 0.0002125600000000, 0.0003175300000000, 0.0000501800000000 ] - [ 0.0017149400000000, -0.0004120600000000, 0.0002102800000000 ] - [ 0.0032463200000000, 0.0000303700000000, -0.0052857700000000 ] - [ -0.0004996000000000, 0.0005202000000000, 0.0016420400000000 ] - [ -0.0005333000000000, -0.0001464400000000, 0.0004539800000000 ] - [ 0.0015398800000000, 0.0022189900000000, 0.0003372700000000 ] - [ -0.0000100200000000, 0.0002154600000000, -0.0003718500000000 ] - [ 0.0000164200000000, -0.0000241800000000, 0.0000563200000000 ] - [ -0.0022663800000000, -0.0044576700000000, 0.0007097100000000 ] - [ -0.0002552300000000, -0.0004312200000000, -0.0003215200000000 ] - [ -0.0003360200000000, 0.0009418600000000, -0.0017380000000000 ] - [ 0.0007813200000000, 0.0001527400000000, -0.0000509000000000 ] - [ 0.0002474500000000, 0.0000309500000000, 0.0000400500000000 ] - [ 0.0014277000000000, -0.0004208000000000, 0.0002450300000000 ] - [ 0.0032738000000000, 0.0003168300000000, -0.0052508100000000 ] - [ -0.0005312500000000, 0.0002371800000000, 0.0016483100000000 ] - [ -0.0008136700000000, -0.0001284900000000, 0.0004241900000000 ] - [ 0.0015481700000000, 0.0021756200000000, 0.0000539000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000522400000000, -0.0000344200000000, 0.0000001000000000 ] - [ 0.0009210300000000, -0.0007432300000000, -0.0009295400000000 ] - [ 0.0011636300000000, 0.0010002000000000, -0.0008570500000000 ] - [ -0.0001350000000000, -0.0000435000000000, -0.0000325100000000 ] - [ 0.0002232900000000, -0.0002381600000000, 0.0006110400000000 ] - [ 0.0001512300000000, -0.0001442300000000, 0.0000367000000000 ] - [ -0.0001724300000000, -0.0006195100000000, -0.0001920700000000 ] - [ 0.0000136200000000, 0.0000118500000000, -0.0000266500000000 ] - [ 0.0001331100000000, 0.0001278600000000, 0.0001180800000000 ] - [ 0.0000876700000000, 0.0000505500000000, 0.0002408400000000 ] - [ -0.0005899900000000, 0.0000409400000000, -0.0000221800000000 ] - [ -0.0000089800000000, -0.0003128800000000, 0.0003967200000000 ] - [ 0.0012525100000000, 0.0000006700000000, 0.0002556000000000 ] - [ -0.0001103900000000, 0.0001006100000000, -0.0000399800000000 ] - [ 0.0001032000000000, -0.0000070400000000, 0.0002427900000000 ] - [ 0.0004339300000000, -0.0014725700000000, -0.0004242700000000 ] - [ 0.0000260700000000, -0.0000880700000000, -0.0000215400000000 ] - [ 0.0000695200000000, 0.0000038000000000, 0.0000383300000000 ] - [ -0.0013922800000000, -0.0008319300000000, 0.0002473500000000 ] - [ 0.0001514800000000, -0.0000669800000000, -0.0001532700000000 ] - [ -0.0000084500000000, -0.0001496900000000, 0.0000289900000000 ] - [ 0.0001421400000000, -0.0003159800000000, 0.0002688300000000 ] - [ -0.0002974100000000, -0.0002304900000000, 0.0003765600000000 ] - [ 0.0001473600000000, 0.0000079000000000, -0.0004155800000000 ] - [ -0.0001650100000000, -0.0003311500000000, -0.0001931500000000 ] - [ -0.0000346900000000, -0.0000322100000000, -0.0000299500000000 ] - [ -0.0002108900000000, -0.0000269700000000, -0.0002429300000000 ] - [ 0.0013461800000000, -0.0025765800000000, -0.0008611300000000 ] - [ 0.0001377300000000, -0.0000910100000000, 0.0001024900000000 ] - [ -0.0001404200000000, 0.0002234600000000, 0.0001418600000000 ] - [ 0.0153500300000000, -0.0043668900000000, 0.0229983500000000 ] - [ -0.0002093700000000, -0.0000405700000000, 0.0000220000000000 ] - [ -0.0003087100000000, -0.0000227400000000, -0.0001413200000000 ] - [ -0.0002188000000000, 0.0002673200000000, -0.0012885700000000 ] - [ -0.0000368600000000, -0.0000445100000000, 0.0000932700000000 ] - [ 0.0005171100000000, 0.0000482300000000, -0.0000066900000000 ] - [ 0.0002380400000000, 0.0001736100000000, 0.0000024800000000 ] - [ 0.0003428700000000, -0.0003315200000000, -0.0003526900000000 ] - [ -0.0031256300000000, -0.0017670000000000, -0.0003183900000000 ] - [ -0.0000740800000000, 0.0000165900000000, -0.0002635400000000 ] - [ 0.0000277100000000, -0.0000130500000000, 0.0001003400000000 ] - [ 0.0047019300000000, -0.0040092300000000, 0.0158300400000000 ] - [ -0.0003262400000000, -0.0004163100000000, 0.0004774100000000 ] - [ 0.0000579400000000, 0.0000259400000000, 0.0000033900000000 ] - [ -0.0000030300000000, 0.0000455100000000, -0.0004133400000000 ] - [ 0.0000182400000000, 0.0003192800000000, -0.0001568200000000 ] - [ 0.0015475000000000, 0.0016644200000000, 0.0001410700000000 ] - [ -0.0022450100000000, 0.0052318600000000, 0.0009354200000000 ] - [ -0.0218689700000000, 0.0103458900000000, -0.0366737000000000 ] - [ 0.0013795200000000, -0.0004225500000000, 0.0003539700000000 ] - [ -0.0000837900000000, -0.0000359600000000, -0.0002217100000000 ] - [ 0.0002112400000000, -0.0000089900000000, -0.0001455300000000 ] - [ -0.0009777900000000, -0.0007813000000000, 0.0012805600000000 ] - [ 0.0004172600000000, -0.0001024400000000, 0.0017246900000000 ] - [ 0.0000851400000000, 0.0000977100000000, 0.0000261100000000 ] - [ 0.0002789500000000, 0.0000268500000000, 0.0000411700000000 ] - [ 0.0001256800000000, 0.0005061000000000, 0.0001040400000000 ] - [ -0.0004526600000000, -0.0003779000000000, -0.0007946700000000 ] - [ 0.0003108300000000, 0.0001458100000000, 0.0002650600000000 ] - [ -0.0000629900000000, 0.0000641400000000, 0.0003223100000000 ] - [ 0.0004047100000000, 0.0001790700000000, -0.0000710900000000 ] - [ -0.0000622100000000, 0.0003917300000000, 0.0001074800000000 ] - [ 0.0007823000000000, 0.0005177600000000, 0.0005762900000000 ] - [ -0.0001079000000000, -0.0000600400000000, -0.0001825000000000 ] - [ -0.0000368500000000, -0.0000209900000000, -0.0001365300000000 ] - [ 0.0001439700000000, 0.0000792600000000, -0.0000520500000000 ] - [ 0.0002943500000000, -0.0002830900000000, -0.0002021900000000 ] - [ -0.0002331900000000, -0.0002030600000000, -0.0006743900000000 ] - [ 0.0000481200000000, 0.0001321500000000, -0.0000789700000000 ] - [ 0.0003379200000000, -0.0003073700000000, -0.0000188200000000 ] - [ -0.0003017400000000, 0.0001818700000000, -0.0015141300000000 ] - [ -0.0000710700000000, -0.0000567900000000, -0.0003623500000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000539900000000, 0.0000340100000000, 0.0000016300000000 ] - [ -0.0009358400000000, 0.0007536400000000, 0.0009405900000000 ] - [ -0.0011602500000000, -0.0009953600000000, 0.0008531400000000 ] - [ 0.0001379500000000, 0.0000467200000000, 0.0000349900000000 ] - [ -0.0003544800000000, 0.0002417600000000, -0.0005861700000000 ] - [ -0.0002927000000000, 0.0001348300000000, -0.0000520900000000 ] - [ 0.0003107800000000, 0.0006175300000000, 0.0001753400000000 ] - [ -0.0000243900000000, -0.0000247200000000, -0.0001136800000000 ] - [ -0.0001462600000000, 0.0000108200000000, -0.0001080200000000 ] - [ -0.0001030600000000, -0.0001912500000000, -0.0002504400000000 ] - [ 0.0005967800000000, -0.0000293200000000, -0.0001178900000000 ] - [ 0.0000236700000000, 0.0001758600000000, -0.0003931600000000 ] - [ -0.0012589900000000, -0.0000264000000000, -0.0001192300000000 ] - [ 0.0001032700000000, -0.0000857400000000, 0.0001776000000000 ] - [ -0.0000870200000000, 0.0001451000000000, -0.0002476800000000 ] - [ -0.0003007200000000, 0.0014851700000000, 0.0004448400000000 ] - [ 0.0001157500000000, 0.0000774700000000, 0.0000091600000000 ] - [ 0.0000696300000000, 0.0000056000000000, -0.0000247300000000 ] - [ 0.0012423300000000, 0.0008060400000000, -0.0002309100000000 ] - [ -0.0001462000000000, 0.0000826900000000, 0.0002875200000000 ] - [ 0.0000238200000000, 0.0000081100000000, -0.0000380500000000 ] - [ -0.0001337000000000, 0.0004607800000000, -0.0002629800000000 ] - [ 0.0002959800000000, 0.0002184000000000, -0.0002387700000000 ] - [ -0.0001649300000000, 0.0001322900000000, 0.0004132400000000 ] - [ 0.0001571500000000, 0.0003488500000000, 0.0000534600000000 ] - [ 0.0000460900000000, 0.0000195000000000, -0.0001104400000000 ] - [ 0.0001975300000000, -0.0001125600000000, 0.0002482800000000 ] - [ -0.0016132800000000, 0.0025822600000000, 0.0008562400000000 ] - [ 0.0001254200000000, -0.0001772100000000, 0.0001607900000000 ] - [ -0.0001269100000000, 0.0000427100000000, 0.0001255100000000 ] - [ -0.0151220600000000, 0.0046009400000000, -0.0230061000000000 ] - [ -0.0000531700000000, -0.0002228600000000, -0.0002861000000000 ] - [ 0.0000446500000000, 0.0002908500000000, -0.0001239200000000 ] - [ 0.0004686800000000, -0.0005204400000000, 0.0010106400000000 ] - [ -0.0002305400000000, -0.0002220100000000, 0.0001723000000000 ] - [ -0.0002537600000000, 0.0002196300000000, 0.0002752800000000 ] - [ -0.0002322200000000, -0.0001787300000000, 0.0000028800000000 ] - [ -0.0003517900000000, 0.0003409700000000, 0.0003633300000000 ] - [ 0.0031346700000000, 0.0017637400000000, 0.0003136100000000 ] - [ 0.0000639000000000, -0.0000238000000000, 0.0002509900000000 ] - [ -0.0000361600000000, 0.0000206400000000, -0.0001069300000000 ] - [ -0.0045058300000000, 0.0039914800000000, -0.0158083500000000 ] - [ 0.0003182000000000, 0.0004090100000000, -0.0004694600000000 ] - [ -0.0000518900000000, -0.0000224300000000, 0.0000029100000000 ] - [ 0.0000086800000000, -0.0000465300000000, 0.0004178100000000 ] - [ -0.0000236000000000, -0.0003128900000000, 0.0001570000000000 ] - [ -0.0015417700000000, -0.0016270400000000, -0.0001332000000000 ] - [ 0.0022869500000000, -0.0053047900000000, -0.0009489900000000 ] - [ 0.0218582700000000, -0.0102902700000000, 0.0366362700000000 ] - [ -0.0013654700000000, 0.0004519700000000, -0.0006384500000000 ] - [ 0.0000732800000000, -0.0000003900000000, -0.0000608000000000 ] - [ -0.0001757100000000, -0.0002735700000000, 0.0001575500000000 ] - [ 0.0007010600000000, 0.0007813000000000, -0.0013414300000000 ] - [ -0.0006966100000000, 0.0001059800000000, -0.0016539500000000 ] - [ -0.0001232600000000, 0.0001849100000000, -0.0000152600000000 ] - [ 0.0000017100000000, -0.0000145300000000, -0.0000744300000000 ] - [ -0.0001546700000000, -0.0008016600000000, -0.0001042800000000 ] - [ 0.0004770400000000, 0.0006475200000000, 0.0007679100000000 ] - [ -0.0000244100000000, -0.0001571900000000, -0.0002322700000000 ] - [ 0.0000522000000000, -0.0000259600000000, -0.0000393700000000 ] - [ -0.0004174700000000, -0.0001442300000000, -0.0002126100000000 ] - [ 0.0000499000000000, -0.0004243200000000, 0.0001754200000000 ] - [ -0.0007636200000000, -0.0004834200000000, -0.0002896500000000 ] - [ 0.0000731900000000, 0.0003436000000000, 0.0001722100000000 ] - [ 0.0003217900000000, 0.0000309500000000, 0.0001754200000000 ] - [ 0.0001369600000000, -0.0000884900000000, 0.0000154200000000 ] - [ -0.0002593700000000, 0.0000008600000000, 0.0001902300000000 ] - [ -0.0000542100000000, 0.0001892600000000, 0.0006988900000000 ] - [ -0.0000104400000000, 0.0001500600000000, 0.0000888400000000 ] - [ -0.0003754200000000, 0.0000266500000000, 0.0000330800000000 ] - [ 0.0000206000000000, -0.0001728300000000, 0.0014974900000000 ] - [ 0.0000802900000000, 0.0000204900000000, 0.0000819700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001361500000000, -0.0001500300000000, 0.0001452500000000 ] - [ -0.0003749100000000, 0.0004939600000000, 0.0009018700000000 ] - [ 0.0004725700000000, 0.0004388700000000, -0.0003412400000000 ] - [ 0.0001583200000000, 0.0000383900000000, 0.0001148800000000 ] - [ -0.0003091500000000, -0.0000398000000000, -0.0001464700000000 ] - [ -0.0000635000000000, -0.0000250400000000, 0.0001568400000000 ] - [ 0.0000001700000000, -0.0002592000000000, -0.0000663200000000 ] - [ 0.0000197000000000, -0.0000632600000000, -0.0000433400000000 ] - [ 0.0001405600000000, 0.0002509700000000, 0.0000426700000000 ] - [ -0.0000457800000000, -0.0001882200000000, -0.0003019400000000 ] - [ -0.0006206500000000, 0.0001762100000000, 0.0000370400000000 ] - [ -0.0001845000000000, -0.0001204500000000, 0.0005214800000000 ] - [ -0.0019035700000000, 0.0007494000000000, 0.0002252700000000 ] - [ 0.0000036000000000, 0.0002223100000000, 0.0000178900000000 ] - [ 0.0000135900000000, -0.0000122500000000, 0.0001473800000000 ] - [ -0.0000150800000000, -0.0010170200000000, -0.0003421400000000 ] - [ 0.0001652700000000, 0.0000977200000000, 0.0000066700000000 ] - [ -0.0000052300000000, -0.0001313700000000, 0.0000213200000000 ] - [ -0.0001988200000000, 0.0003952100000000, 0.0000737900000000 ] - [ -0.0002775700000000, 0.0000822700000000, 0.0002044600000000 ] - [ -0.0000159500000000, 0.0000840900000000, 0.0000084200000000 ] - [ -0.0000388700000000, -0.0001920200000000, 0.0000049600000000 ] - [ -0.0012000800000000, -0.0001045100000000, 0.0006494600000000 ] - [ -0.0000284900000000, 0.0000670100000000, -0.0006559100000000 ] - [ -0.0015917200000000, -0.0005958800000000, -0.0004199700000000 ] - [ 0.0000299100000000, 0.0000228800000000, -0.0000826900000000 ] - [ -0.0000268600000000, -0.0000349900000000, -0.0002646600000000 ] - [ -0.0003539200000000, -0.0002932600000000, -0.0001512100000000 ] - [ 0.0002177400000000, -0.0002577500000000, 0.0000879000000000 ] - [ -0.0000777800000000, 0.0000892900000000, 0.0000412000000000 ] - [ -0.0050662800000000, 0.0046883500000000, -0.0112340200000000 ] - [ -0.0000161800000000, -0.0000459200000000, 0.0000074500000000 ] - [ 0.0000791000000000, 0.0002287500000000, 0.0000957900000000 ] - [ 0.0009577400000000, -0.0011568000000000, 0.0013356400000000 ] - [ -0.0001431600000000, -0.0000171300000000, 0.0001356400000000 ] - [ 0.0003279200000000, 0.0000997100000000, 0.0000729600000000 ] - [ -0.0000326400000000, 0.0001639500000000, -0.0001816600000000 ] - [ -0.0005368800000000, 0.0005940000000000, 0.0005314200000000 ] - [ -0.0013263200000000, -0.0004246700000000, -0.0002544000000000 ] - [ -0.0000803200000000, 0.0002790500000000, -0.0002318000000000 ] - [ -0.0002920000000000, 0.0003457500000000, -0.0001252100000000 ] - [ -0.0035995000000000, 0.0097949500000000, -0.0225070700000000 ] - [ -0.0000890500000000, -0.0002014200000000, 0.0002112900000000 ] - [ -0.0001580800000000, -0.0002027800000000, -0.0001036300000000 ] - [ 0.0002023300000000, 0.0002275800000000, 0.0002301200000000 ] - [ 0.0000051300000000, -0.0002331600000000, -0.0000325900000000 ] - [ 0.0022161000000000, -0.0005264000000000, -0.0004442100000000 ] - [ 0.0044227200000000, 0.0032512800000000, 0.0017530600000000 ] - [ 0.0103558700000000, -0.0177284500000000, 0.0294928500000000 ] - [ 0.0004422300000000, -0.0001376800000000, 0.0001743300000000 ] - [ 0.0000125100000000, 0.0000244800000000, -0.0001733100000000 ] - [ 0.0002632400000000, -0.0001552800000000, -0.0002421500000000 ] - [ -0.0010733300000000, -0.0004666300000000, 0.0007238100000000 ] - [ -0.0001281500000000, 0.0001491900000000, -0.0009130900000000 ] - [ 0.0001162900000000, 0.0000041800000000, 0.0000626700000000 ] - [ -0.0000029300000000, 0.0001101300000000, 0.0001182600000000 ] - [ 0.0009238400000000, -0.0015801700000000, 0.0016944100000000 ] - [ -0.0007356700000000, -0.0000350700000000, -0.0013343700000000 ] - [ 0.0003094000000000, 0.0001879500000000, 0.0002622500000000 ] - [ 0.0000398700000000, 0.0001258600000000, 0.0000876100000000 ] - [ 0.0001547100000000, 0.0005286500000000, -0.0002489100000000 ] - [ -0.0004112900000000, 0.0014142000000000, 0.0001545400000000 ] - [ -0.0004942100000000, 0.0004815100000000, -0.0000127900000000 ] - [ -0.0006242000000000, 0.0000809900000000, 0.0014891700000000 ] - [ 0.0001621900000000, 0.0003620600000000, 0.0000900100000000 ] - [ -0.0000120700000000, 0.0000244700000000, 0.0000086400000000 ] - [ 0.0001534600000000, -0.0001259500000000, -0.0006889300000000 ] - [ -0.0000225000000000, 0.0002690500000000, 0.0001529300000000 ] - [ -0.0000087200000000, 0.0002628900000000, -0.0000287500000000 ] - [ -0.0000886100000000, -0.0002599200000000, 0.0001629600000000 ] - [ -0.0001937300000000, -0.0000838900000000, -0.0006292700000000 ] - [ -0.0000339900000000, -0.0000412100000000, -0.0002545000000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001375800000000, 0.0001533400000000, -0.0001468000000000 ] - [ 0.0003609400000000, -0.0004746900000000, -0.0008843500000000 ] - [ -0.0004766200000000, -0.0004441000000000, 0.0003445900000000 ] - [ -0.0001592700000000, -0.0000381700000000, -0.0001126700000000 ] - [ 0.0001759600000000, 0.0000422900000000, 0.0001676700000000 ] - [ -0.0000772000000000, 0.0000176100000000, -0.0001733700000000 ] - [ 0.0001353400000000, 0.0002689100000000, 0.0000524500000000 ] - [ -0.0000301000000000, 0.0000508300000000, -0.0000971100000000 ] - [ -0.0001558900000000, -0.0001135200000000, -0.0000331200000000 ] - [ 0.0000317200000000, 0.0000498400000000, 0.0002913400000000 ] - [ 0.0006190500000000, -0.0001578700000000, -0.0001736300000000 ] - [ 0.0002023300000000, -0.0000196800000000, -0.0005191300000000 ] - [ 0.0019600100000000, -0.0008739900000000, -0.0000857400000000 ] - [ -0.0000121500000000, -0.0002071300000000, 0.0001194300000000 ] - [ 0.0000012700000000, 0.0001530900000000, -0.0001525300000000 ] - [ 0.0001585500000000, 0.0010135500000000, 0.0003599900000000 ] - [ -0.0000236300000000, -0.0001086500000000, -0.0000186100000000 ] - [ 0.0001455300000000, 0.0001423800000000, -0.0000094000000000 ] - [ 0.0000646800000000, -0.0003953400000000, -0.0000582600000000 ] - [ 0.0002828000000000, -0.0000666600000000, -0.0000683200000000 ] - [ 0.0000297600000000, -0.0002263000000000, -0.0000186500000000 ] - [ 0.0000461000000000, 0.0003388900000000, 0.0000004700000000 ] - [ 0.0011763200000000, 0.0001125300000000, -0.0004976000000000 ] - [ 0.0000147100000000, 0.0000729300000000, 0.0006555100000000 ] - [ 0.0016083200000000, 0.0006146000000000, 0.0002854200000000 ] - [ -0.0000199700000000, -0.0000368100000000, -0.0000570900000000 ] - [ 0.0000126900000000, -0.0001023300000000, 0.0002695400000000 ] - [ 0.0002002300000000, 0.0002808300000000, 0.0001310200000000 ] - [ 0.0000465500000000, -0.0000100600000000, 0.0001805200000000 ] - [ -0.0001887000000000, 0.0001768700000000, 0.0002258000000000 ] - [ 0.0052882700000000, -0.0042651800000000, 0.0108611400000000 ] - [ -0.0002476500000000, -0.0002144600000000, -0.0002715400000000 ] - [ -0.0003461700000000, 0.0000388500000000, -0.0003566000000000 ] - [ -0.0006975800000000, 0.0009111600000000, -0.0016043600000000 ] - [ -0.0001246800000000, -0.0002510500000000, 0.0001298000000000 ] - [ -0.0000609800000000, 0.0001654500000000, 0.0001941500000000 ] - [ 0.0000399000000000, -0.0001711800000000, 0.0001885000000000 ] - [ 0.0005273700000000, -0.0005836900000000, -0.0005195700000000 ] - [ 0.0013450100000000, 0.0004456200000000, 0.0002539800000000 ] - [ 0.0000704700000000, -0.0002896600000000, 0.0002142300000000 ] - [ 0.0002890600000000, -0.0003396800000000, 0.0001213600000000 ] - [ 0.0035987400000000, -0.0098981900000000, 0.0223352800000000 ] - [ 0.0000839300000000, 0.0001975200000000, -0.0002067700000000 ] - [ 0.0001688800000000, 0.0002111500000000, 0.0001091100000000 ] - [ -0.0001974700000000, -0.0002311500000000, -0.0002248200000000 ] - [ -0.0000073500000000, 0.0002413200000000, 0.0000330700000000 ] - [ -0.0021797600000000, 0.0005044300000000, 0.0004329500000000 ] - [ -0.0045141300000000, -0.0032678300000000, -0.0017753000000000 ] - [ -0.0102801800000000, 0.0177020700000000, -0.0289331600000000 ] - [ -0.0004322000000000, 0.0001717900000000, -0.0004578500000000 ] - [ -0.0000230300000000, -0.0000609400000000, -0.0001086800000000 ] - [ -0.0002293600000000, -0.0001253000000000, 0.0002553700000000 ] - [ 0.0007989700000000, 0.0004632000000000, -0.0007683700000000 ] - [ -0.0001566500000000, -0.0001310800000000, 0.0009626500000000 ] - [ -0.0001537000000000, 0.0002800000000000, -0.0000528900000000 ] - [ 0.0002844000000000, -0.0000982000000000, -0.0001515900000000 ] - [ -0.0009518100000000, 0.0012768800000000, -0.0016843100000000 ] - [ 0.0007565100000000, 0.0003062400000000, 0.0012877400000000 ] - [ -0.0000232800000000, -0.0001989400000000, -0.0002302300000000 ] - [ -0.0000502700000000, -0.0000861700000000, 0.0001958800000000 ] - [ -0.0001685400000000, -0.0004934400000000, -0.0000345800000000 ] - [ 0.0004048600000000, -0.0014486100000000, 0.0001279800000000 ] - [ 0.0005069600000000, -0.0004503600000000, 0.0002959600000000 ] - [ 0.0006000000000000, 0.0002033100000000, -0.0015224400000000 ] - [ 0.0001192000000000, -0.0003511700000000, -0.0000508700000000 ] - [ 0.0002962000000000, -0.0000339000000000, -0.0000454400000000 ] - [ -0.0001179100000000, -0.0001544900000000, 0.0006843700000000 ] - [ -0.0002614300000000, -0.0002845000000000, -0.0001183700000000 ] - [ 0.0000455200000000, 0.0000182100000000, 0.0000388400000000 ] - [ 0.0000524200000000, -0.0000246000000000, -0.0001488500000000 ] - [ -0.0000875900000000, 0.0000973600000000, 0.0005949000000000 ] - [ 0.0000433000000000, 0.0000059600000000, -0.0000280300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001512100000000, 0.0000732200000000, -0.0002295100000000 ] - [ -0.0006883400000000, 0.0006718200000000, 0.0010456300000000 ] - [ 0.0005973600000000, 0.0006254100000000, -0.0006551000000000 ] - [ 0.0002821100000000, 0.0002778400000000, 0.0004054200000000 ] - [ -0.0005995800000000, 0.0004201100000000, -0.0012589000000000 ] - [ -0.0000650200000000, -0.0000015800000000, -0.0003640600000000 ] - [ 0.0001513300000000, 0.0001365900000000, 0.0000922700000000 ] - [ 0.0000172800000000, 0.0000086300000000, -0.0002183800000000 ] - [ -0.0001599000000000, -0.0000802800000000, -0.0003676200000000 ] - [ 0.0003047000000000, -0.0004263700000000, -0.0008551500000000 ] - [ 0.0000264700000000, 0.0000486500000000, 0.0000174700000000 ] - [ -0.0000870600000000, -0.0001113100000000, 0.0001917600000000 ] - [ -0.0000463100000000, -0.0008355800000000, 0.0005435400000000 ] - [ 0.0001359400000000, 0.0001625900000000, -0.0002558000000000 ] - [ 0.0002171000000000, 0.0000693000000000, 0.0001526000000000 ] - [ 0.0000169700000000, 0.0001467500000000, 0.0000901800000000 ] - [ -0.0000543600000000, 0.0001423700000000, -0.0001913800000000 ] - [ 0.0000825500000000, -0.0000401800000000, -0.0000592300000000 ] - [ 0.0001524500000000, 0.0002141800000000, 0.0002020500000000 ] - [ 0.0000477300000000, 0.0000092200000000, -0.0006780900000000 ] - [ -0.0001734600000000, 0.0001936800000000, -0.0002517400000000 ] - [ -0.0002857300000000, 0.0005115800000000, -0.0009789800000000 ] - [ -0.0000501400000000, -0.0000879600000000, 0.0004191000000000 ] - [ -0.0001521500000000, -0.0001816100000000, 0.0001597000000000 ] - [ -0.0001602500000000, 0.0001800500000000, 0.0001241700000000 ] - [ -0.0000346000000000, 0.0000307700000000, -0.0001610000000000 ] - [ -0.0000714400000000, -0.0003365500000000, 0.0003238000000000 ] - [ 0.0009455600000000, 0.0009109800000000, 0.0004706100000000 ] - [ 0.0001757000000000, -0.0001482900000000, 0.0002670600000000 ] - [ -0.0001721600000000, 0.0001958300000000, 0.0003169400000000 ] - [ 0.0244348300000000, -0.0095799600000000, 0.0584272100000000 ] - [ 0.0000656200000000, 0.0000685100000000, 0.0002638800000000 ] - [ -0.0002597100000000, 0.0000029400000000, -0.0003778500000000 ] - [ -0.0006978300000000, 0.0006011000000000, 0.0010335900000000 ] - [ -0.0000863500000000, -0.0000967800000000, 0.0000196400000000 ] - [ 0.0000117600000000, 0.0003004000000000, 0.0003860900000000 ] - [ 0.0000042000000000, -0.0002130900000000, 0.0003797500000000 ] - [ 0.0003739000000000, -0.0003870100000000, -0.0006781000000000 ] - [ -0.0016342400000000, -0.0011954200000000, 0.0010967400000000 ] - [ -0.0003917100000000, -0.0000025500000000, -0.0005467000000000 ] - [ 0.0000944500000000, -0.0001182400000000, 0.0001026600000000 ] - [ 0.0130323700000000, -0.0201615900000000, 0.0555276500000000 ] - [ -0.0002033300000000, -0.0003029800000000, 0.0003179300000000 ] - [ -0.0001866600000000, -0.0000830400000000, 0.0000180400000000 ] - [ -0.0002269400000000, 0.0001731700000000, 0.0015795900000000 ] - [ 0.0000860400000000, -0.0005674700000000, 0.0006406300000000 ] - [ -0.0001923000000000, -0.0003756500000000, -0.0006734200000000 ] - [ 0.0005636900000000, -0.0001821100000000, -0.0004808000000000 ] - [ -0.0369236400000000, 0.0289680100000000, -0.1134287600000000 ] - [ -0.0004911900000000, 0.0003324900000000, -0.0008483700000000 ] - [ -0.0000858300000000, 0.0000142800000000, -0.0000858500000000 ] - [ -0.0001489300000000, -0.0004209400000000, 0.0001735700000000 ] - [ 0.0014115300000000, 0.0005114800000000, -0.0001991200000000 ] - [ 0.0014710000000000, -0.0006506300000000, -0.0014051400000000 ] - [ -0.0001622500000000, 0.0002436300000000, 0.0001437800000000 ] - [ 0.0002432800000000, -0.0000380200000000, -0.0001553600000000 ] - [ -0.0000250100000000, 0.0014629400000000, 0.0005665800000000 ] - [ -0.0009215300000000, -0.0014109400000000, -0.0008550400000000 ] - [ 0.0004206900000000, 0.0001265800000000, 0.0000017600000000 ] - [ -0.0001861400000000, 0.0000724600000000, 0.0005407500000000 ] - [ 0.0000646300000000, -0.0000897600000000, -0.0001063300000000 ] - [ 0.0000289900000000, -0.0000044800000000, 0.0000294200000000 ] - [ 0.0004399300000000, 0.0001687800000000, 0.0007543800000000 ] - [ 0.0000373200000000, 0.0004588100000000, -0.0001688600000000 ] - [ 0.0000453100000000, 0.0001730500000000, -0.0000996800000000 ] - [ 0.0000698200000000, 0.0000036700000000, 0.0001040200000000 ] - [ 0.0001364500000000, -0.0003534600000000, -0.0000943600000000 ] - [ -0.0003543200000000, -0.0001489200000000, 0.0000298800000000 ] - [ 0.0001723500000000, 0.0000692300000000, 0.0000088100000000 ] - [ 0.0000029100000000, -0.0000454100000000, -0.0001735600000000 ] - [ -0.0004613600000000, -0.0001978000000000, -0.0000771900000000 ] - [ 0.0002267200000000, 0.0000948100000000, 0.0000107900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001512100000000, -0.0000723700000000, 0.0002297600000000 ] - [ 0.0006902500000000, -0.0006741000000000, -0.0010334100000000 ] - [ -0.0006012200000000, -0.0006292100000000, 0.0006570500000000 ] - [ -0.0002809600000000, -0.0002766700000000, -0.0004031200000000 ] - [ 0.0004667500000000, -0.0004169900000000, 0.0012768800000000 ] - [ -0.0000760700000000, -0.0000054200000000, 0.0003479300000000 ] - [ -0.0000131700000000, -0.0001310600000000, -0.0001065700000000 ] - [ -0.0000270200000000, -0.0000221200000000, 0.0000783400000000 ] - [ 0.0001450900000000, 0.0002184800000000, 0.0003773600000000 ] - [ -0.0003181400000000, 0.0002832900000000, 0.0008388800000000 ] - [ -0.0000198700000000, -0.0000350000000000, -0.0001556700000000 ] - [ 0.0001015000000000, -0.0000285700000000, -0.0001853100000000 ] - [ 0.0000553500000000, 0.0008660900000000, -0.0004081700000000 ] - [ -0.0001439600000000, -0.0001489200000000, 0.0003946200000000 ] - [ -0.0002027400000000, 0.0000697900000000, -0.0001588000000000 ] - [ 0.0001221000000000, -0.0001509100000000, -0.0000734700000000 ] - [ 0.0001952800000000, -0.0001533700000000, 0.0001789500000000 ] - [ 0.0000571500000000, 0.0000486400000000, 0.0000726900000000 ] - [ -0.0002962500000000, -0.0002259500000000, -0.0001825300000000 ] - [ -0.0000426600000000, 0.0000062800000000, 0.0008140100000000 ] - [ 0.0001870600000000, -0.0003342700000000, 0.0002417600000000 ] - [ 0.0002960200000000, -0.0003668600000000, 0.0009796300000000 ] - [ 0.0000338500000000, 0.0000606000000000, -0.0002767300000000 ] - [ 0.0001384500000000, 0.0003218600000000, -0.0001644400000000 ] - [ 0.0001560900000000, -0.0001642100000000, -0.0002614500000000 ] - [ 0.0000446000000000, -0.0000448100000000, 0.0000215500000000 ] - [ 0.0000570700000000, 0.0001965000000000, -0.0003158700000000 ] - [ -0.0010453000000000, -0.0008815400000000, -0.0004733600000000 ] - [ 0.0000890800000000, -0.0001201900000000, 0.0000008800000000 ] - [ -0.0000949100000000, 0.0000704600000000, -0.0000485200000000 ] - [ -0.0231688400000000, 0.0094456800000000, -0.0568205100000000 ] - [ -0.0003307900000000, -0.0003319900000000, -0.0005287600000000 ] - [ -0.0000058800000000, 0.0002648800000000, 0.0001136900000000 ] - [ 0.0009604300000000, -0.0008552200000000, -0.0013435200000000 ] - [ -0.0001813000000000, -0.0001710200000000, 0.0002475100000000 ] - [ 0.0002533800000000, -0.0000327200000000, -0.0001164100000000 ] - [ 0.0000019500000000, 0.0002057900000000, -0.0003728800000000 ] - [ -0.0003808800000000, 0.0003940600000000, 0.0006855100000000 ] - [ 0.0016579100000000, 0.0012041200000000, -0.0010816600000000 ] - [ 0.0003837000000000, -0.0000060300000000, 0.0005360900000000 ] - [ -0.0001004800000000, 0.0001252500000000, -0.0001097200000000 ] - [ -0.0135590500000000, 0.0210139800000000, -0.0574345600000000 ] - [ 0.0001979600000000, 0.0002982100000000, -0.0003126200000000 ] - [ 0.0001943900000000, 0.0000895400000000, -0.0000133600000000 ] - [ 0.0002286900000000, -0.0001744300000000, -0.0015622800000000 ] - [ -0.0000881800000000, 0.0005732800000000, -0.0006386900000000 ] - [ 0.0001996500000000, 0.0003811600000000, 0.0006739000000000 ] - [ -0.0005727100000000, 0.0001660900000000, 0.0004762600000000 ] - [ 0.0364091700000000, -0.0294886700000000, 0.1137049800000000 ] - [ 0.0005013500000000, -0.0002994300000000, 0.0005636800000000 ] - [ 0.0000752700000000, -0.0000499900000000, -0.0001957600000000 ] - [ 0.0001838600000000, 0.0001367200000000, -0.0001607500000000 ] - [ -0.0016879700000000, -0.0005136200000000, 0.0001431600000000 ] - [ -0.0017452200000000, 0.0006573900000000, 0.0014529200000000 ] - [ 0.0001252200000000, 0.0000389500000000, -0.0001324700000000 ] - [ 0.0000384300000000, 0.0000494800000000, 0.0001213900000000 ] - [ 0.0000036000000000, -0.0017529600000000, -0.0005462600000000 ] - [ 0.0009508700000000, 0.0016889400000000, 0.0008248900000000 ] - [ -0.0001366000000000, -0.0001377900000000, 0.0000326700000000 ] - [ 0.0001756800000000, -0.0000354500000000, -0.0002570700000000 ] - [ -0.0000768500000000, 0.0001246900000000, -0.0001765900000000 ] - [ -0.0000388600000000, -0.0000309200000000, 0.0002540700000000 ] - [ -0.0004260300000000, -0.0001397100000000, -0.0004709400000000 ] - [ -0.0000687000000000, -0.0001795800000000, 0.0001543800000000 ] - [ 0.0002377700000000, -0.0001606600000000, 0.0001364400000000 ] - [ 0.0002132100000000, -0.0000140000000000, -0.0001398200000000 ] - [ -0.0001025000000000, 0.0000710400000000, 0.0000855600000000 ] - [ 0.0000699000000000, 0.0001351600000000, 0.0000021700000000 ] - [ -0.0001359700000000, 0.0002128900000000, 0.0000027700000000 ] - [ -0.0000401200000000, -0.0002375300000000, 0.0001859200000000 ] - [ 0.0001774500000000, 0.0002062700000000, 0.0000459800000000 ] - [ -0.0002175300000000, -0.0001312700000000, -0.0002922000000000 ]