# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f0ed3d2-7da1-4c81-a414-7ae62fff67f6/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 Rb2SbAuS4 / Pbcm (57) / materials id 556894](https://mdr.nims.go.jp/datasets/d0374261-6c95-4fea-aaae-14373d6bf5c1) ## 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: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.780373120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.156120810000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.176343870000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.296132840000000, 0.988224910000000, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.912134430000000, 0.328926300000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.703867160000000, 0.011775090000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.296132840000000, 0.511775090000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.087865570000000, 0.671073700000000, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.087865570000000, 0.828926300000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 7 coordinates: [ 0.703867160000000, 0.488224910000000, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.912134430000000, 0.171073700000000, 0.250000000000000 ] mass: 85.467800 - symbol: Sb # 9 coordinates: [ 0.792525370000000, 0.889292440000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 10 coordinates: [ 0.792525370000000, 0.610707560000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 11 coordinates: [ 0.207474630000000, 0.110707560000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 12 coordinates: [ 0.207474630000000, 0.389292440000000, 0.250000000000000 ] mass: 121.760000 - symbol: Au # 13 coordinates: [ 0.606349130000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 14 coordinates: [ 0.393650870000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 15 coordinates: [ 0.606349130000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 16 coordinates: [ 0.393650870000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: S # 17 coordinates: [ 0.606699520000000, 0.637432670000000, 0.023404940000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.796816490000000, 0.495182430000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.393300480000000, 0.362567330000000, 0.523404940000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.098888730000000, 0.661548970000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.606699520000000, 0.637432670000000, 0.476595060000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.606699520000000, 0.862567330000000, 0.976595060000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.203183510000000, 0.995182430000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.901111270000000, 0.161548970000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.203183510000000, 0.504817570000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.393300480000000, 0.362567330000000, 0.976595060000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.606699520000000, 0.862567330000000, 0.523404940000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.393300480000000, 0.137432670000000, 0.023404940000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.901111270000000, 0.338451030000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.796816490000000, 0.004817570000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.098888730000000, 0.838451030000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.393300480000000, 0.137432670000000, 0.476595060000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.147484508935107, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.049612721089857, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.139346722804129 ] # c*unit_cell: lattice: - [ 6.780373120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.156120810000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.176343870000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.296132840000000, 0.988224910000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.912134430000000, 0.328926300000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.703867160000000, 0.011775090000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.296132840000000, 0.511775090000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.087865570000000, 0.671073700000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.087865570000000, 0.828926300000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 6 - symbol: Rb # 7 coordinates: [ 0.703867160000000, 0.488224910000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.912134430000000, 0.171073700000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.792525370000000, 0.889292440000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.792525370000000, 0.610707560000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.207474630000000, 0.110707560000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.207474630000000, 0.389292440000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 12 - symbol: Au # 13 coordinates: [ 0.606349130000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 14 coordinates: [ 0.393650870000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 14 - symbol: Au # 15 coordinates: [ 0.606349130000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 15 - symbol: Au # 16 coordinates: [ 0.393650870000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.606699520000000, 0.637432670000000, 0.023404940000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.796816490000000, 0.495182430000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.393300480000000, 0.362567330000000, 0.523404940000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.098888730000000, 0.661548970000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.606699520000000, 0.637432670000000, 0.476595060000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.606699520000000, 0.862567330000000, 0.976595060000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.203183510000000, 0.995182430000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.901111270000000, 0.161548970000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.203183510000000, 0.504817570000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.393300480000000, 0.362567330000000, 0.976595060000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.606699520000000, 0.862567330000000, 0.523404940000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.393300480000000, 0.137432670000000, 0.023404940000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.901111270000000, 0.338451030000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.796816490000000, 0.004817570000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.098888730000000, 0.838451030000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.393300480000000, 0.137432670000000, 0.476595060000000 ] mass: 32.065000 reduced_to: 32supercell: lattice: - [ 13.560746240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.156120810000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.352687740000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.148066420000000, 0.988224910000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.648066420000000, 0.988224910000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.148066420000000, 0.988224910000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.648066420000000, 0.988224910000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.456067215000000, 0.328926300000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.956067215000000, 0.328926300000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 7 coordinates: [ 0.456067215000000, 0.328926300000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 8 coordinates: [ 0.956067215000000, 0.328926300000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 9 coordinates: [ 0.351933580000000, 0.011775090000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.851933580000000, 0.011775090000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.351933580000000, 0.011775090000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 12 coordinates: [ 0.851933580000000, 0.011775090000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 13 coordinates: [ 0.148066420000000, 0.511775090000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.648066420000000, 0.511775090000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.148066420000000, 0.511775090000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.648066420000000, 0.511775090000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 17 coordinates: [ 0.043932785000000, 0.671073700000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.543932785000000, 0.671073700000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 19 coordinates: [ 0.043932785000000, 0.671073700000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 20 coordinates: [ 0.543932785000000, 0.671073700000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 21 coordinates: [ 0.043932785000000, 0.828926300000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.543932785000000, 0.828926300000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 23 coordinates: [ 0.043932785000000, 0.828926300000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 24 coordinates: [ 0.543932785000000, 0.828926300000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 25 coordinates: [ 0.351933580000000, 0.488224910000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.851933580000000, 0.488224910000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 27 coordinates: [ 0.351933580000000, 0.488224910000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 28 coordinates: [ 0.851933580000000, 0.488224910000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 29 coordinates: [ 0.456067215000000, 0.171073700000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 30 coordinates: [ 0.956067215000000, 0.171073700000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 31 coordinates: [ 0.456067215000000, 0.171073700000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 32 coordinates: [ 0.956067215000000, 0.171073700000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Sb # 33 coordinates: [ 0.396262685000000, 0.889292440000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.896262685000000, 0.889292440000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.396262685000000, 0.889292440000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 36 coordinates: [ 0.896262685000000, 0.889292440000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 37 coordinates: [ 0.396262685000000, 0.610707560000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.896262685000000, 0.610707560000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 39 coordinates: [ 0.396262685000000, 0.610707560000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 40 coordinates: [ 0.896262685000000, 0.610707560000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 41 coordinates: [ 0.103737315000000, 0.110707560000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.603737315000000, 0.110707560000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 43 coordinates: [ 0.103737315000000, 0.110707560000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 44 coordinates: [ 0.603737315000000, 0.110707560000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 45 coordinates: [ 0.103737315000000, 0.389292440000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 46 coordinates: [ 0.603737315000000, 0.389292440000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 47 coordinates: [ 0.103737315000000, 0.389292440000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 48 coordinates: [ 0.603737315000000, 0.389292440000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 45 - symbol: Au # 49 coordinates: [ 0.303174565000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 50 coordinates: [ 0.803174565000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 51 coordinates: [ 0.303174565000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 52 coordinates: [ 0.803174565000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 53 coordinates: [ 0.196825435000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 54 coordinates: [ 0.696825435000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 55 coordinates: [ 0.196825435000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 56 coordinates: [ 0.696825435000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 57 coordinates: [ 0.303174565000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 57 - symbol: Au # 58 coordinates: [ 0.803174565000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 57 - symbol: Au # 59 coordinates: [ 0.303174565000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 57 - symbol: Au # 60 coordinates: [ 0.803174565000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 57 - symbol: Au # 61 coordinates: [ 0.196825435000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 62 coordinates: [ 0.696825435000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 63 coordinates: [ 0.196825435000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 64 coordinates: [ 0.696825435000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.303349760000000, 0.637432670000000, 0.011702470000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.803349760000000, 0.637432670000000, 0.011702470000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.303349760000000, 0.637432670000000, 0.511702470000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.803349760000000, 0.637432670000000, 0.511702470000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.398408245000000, 0.495182430000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.898408245000000, 0.495182430000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.398408245000000, 0.495182430000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.898408245000000, 0.495182430000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.196650240000000, 0.362567330000000, 0.261702470000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.696650240000000, 0.362567330000000, 0.261702470000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.196650240000000, 0.362567330000000, 0.761702470000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.696650240000000, 0.362567330000000, 0.761702470000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.049444365000000, 0.661548970000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.549444365000000, 0.661548970000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.049444365000000, 0.661548970000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.549444365000000, 0.661548970000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.303349760000000, 0.637432670000000, 0.238297530000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.803349760000000, 0.637432670000000, 0.238297530000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.303349760000000, 0.637432670000000, 0.738297530000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.803349760000000, 0.637432670000000, 0.738297530000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.303349760000000, 0.862567330000000, 0.488297530000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.803349760000000, 0.862567330000000, 0.488297530000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.303349760000000, 0.862567330000000, 0.988297530000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.803349760000000, 0.862567330000000, 0.988297530000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.101591755000000, 0.995182430000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.601591755000000, 0.995182430000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.101591755000000, 0.995182430000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.601591755000000, 0.995182430000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.450555635000000, 0.161548970000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.950555635000000, 0.161548970000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.450555635000000, 0.161548970000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.950555635000000, 0.161548970000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.101591755000000, 0.504817570000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.601591755000000, 0.504817570000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.101591755000000, 0.504817570000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.601591755000000, 0.504817570000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.196650240000000, 0.362567330000000, 0.488297530000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.696650240000000, 0.362567330000000, 0.488297530000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.196650240000000, 0.362567330000000, 0.988297530000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.696650240000000, 0.362567330000000, 0.988297530000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.303349760000000, 0.862567330000000, 0.261702470000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.803349760000000, 0.862567330000000, 0.261702470000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.303349760000000, 0.862567330000000, 0.761702470000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.803349760000000, 0.862567330000000, 0.761702470000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.196650240000000, 0.137432670000000, 0.011702470000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.696650240000000, 0.137432670000000, 0.011702470000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.196650240000000, 0.137432670000000, 0.511702470000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.696650240000000, 0.137432670000000, 0.511702470000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 113 coordinates: [ 0.450555635000000, 0.338451030000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 114 coordinates: [ 0.950555635000000, 0.338451030000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 115 coordinates: [ 0.450555635000000, 0.338451030000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 116 coordinates: [ 0.950555635000000, 0.338451030000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 117 coordinates: [ 0.398408245000000, 0.004817570000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 117 - symbol: S # 118 coordinates: [ 0.898408245000000, 0.004817570000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 117 - symbol: S # 119 coordinates: [ 0.398408245000000, 0.004817570000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 117 - symbol: S # 120 coordinates: [ 0.898408245000000, 0.004817570000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 117 - symbol: S # 121 coordinates: [ 0.049444365000000, 0.838451030000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.549444365000000, 0.838451030000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.049444365000000, 0.838451030000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.549444365000000, 0.838451030000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.196650240000000, 0.137432670000000, 0.238297530000000 ] mass: 32.065000 reduced_to: 125 - symbol: S # 126 coordinates: [ 0.696650240000000, 0.137432670000000, 0.238297530000000 ] mass: 32.065000 reduced_to: 125 - symbol: S # 127 coordinates: [ 0.196650240000000, 0.137432670000000, 0.738297530000000 ] mass: 32.065000 reduced_to: 125 - symbol: S # 128 coordinates: [ 0.696650240000000, 0.137432670000000, 0.738297530000000 ] mass: 32.065000 reduced_to: 125displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0157300700000000, -0.0054256500000000, 0.0000000000000000 ] - [ 0.0065950900000000, -0.0017438900000000, 0.0000000000000000 ] - [ 0.0054185200000000, -0.0017735200000000, 0.0000000000000000 ] - [ 0.0057131900000000, -0.0018255000000000, 0.0000000000000000 ] - [ 0.0021553400000000, -0.0048388700000000, 0.0000097500000000 ] - [ 0.0021298800000000, -0.0048306000000000, 0.0000060500000000 ] - [ 0.0021553400000000, -0.0048388700000000, -0.0000097500000000 ] - [ 0.0021298800000000, -0.0048306000000000, -0.0000060500000000 ] - [ -0.0052821600000000, 0.0020553400000000, 0.0010740100000000 ] - [ -0.0052757100000000, 0.0016631600000000, -0.0005659800000000 ] - [ -0.0052821600000000, 0.0020553400000000, -0.0010740100000000 ] - [ -0.0052757100000000, 0.0016631600000000, 0.0005659800000000 ] - [ 0.0054769300000000, 0.0018008600000000, 0.0000266000000000 ] - [ 0.0056830100000000, 0.0018222000000000, -0.0000116600000000 ] - [ 0.0054769300000000, 0.0018008600000000, -0.0000266000000000 ] - [ 0.0056830100000000, 0.0018222000000000, 0.0000116600000000 ] - [ -0.0023473600000000, 0.0051142200000000, 0.0000000000000000 ] - [ -0.0019276300000000, 0.0046724400000000, 0.0000000000000000 ] - [ -0.0022420300000000, 0.0048497800000000, 0.0000000000000000 ] - [ -0.0020439800000000, 0.0048070300000000, 0.0000000000000000 ] - [ -0.0024162000000000, -0.0046037700000000, -0.0003886600000000 ] - [ -0.0018262900000000, -0.0048531000000000, 0.0001369300000000 ] - [ -0.0024162000000000, -0.0046037700000000, 0.0003886600000000 ] - [ -0.0018262900000000, -0.0048531000000000, -0.0001369300000000 ] - [ -0.0055643500000000, -0.0019066600000000, 0.0000000000000000 ] - [ -0.0055822300000000, -0.0017295700000000, 0.0000000000000000 ] - [ -0.0055967700000000, -0.0018628500000000, 0.0000000000000000 ] - [ -0.0055732300000000, -0.0017758300000000, 0.0000000000000000 ] - [ 0.0023518300000000, 0.0052909100000000, 0.0000000000000000 ] - [ 0.0023825800000000, 0.0035889200000000, 0.0000000000000000 ] - [ 0.0021331600000000, 0.0048640400000000, 0.0000000000000000 ] - [ 0.0021562400000000, 0.0047808000000000, 0.0000000000000000 ] - [ -0.0168020700000000, -0.0106386300000000, 0.0000000000000000 ] - [ -0.0163539400000000, -0.0005185000000000, 0.0000000000000000 ] - [ -0.0204634300000000, -0.0057093800000000, 0.0000000000000000 ] - [ -0.0210135300000000, -0.0057737200000000, 0.0000000000000000 ] - [ -0.0205334500000000, 0.0056320300000000, 0.0003123300000000 ] - [ -0.0209897300000000, 0.0058943300000000, -0.0002406800000000 ] - [ -0.0205334500000000, 0.0056320300000000, -0.0003123300000000 ] - [ -0.0209897300000000, 0.0058943300000000, 0.0002406800000000 ] - [ 0.0201438700000000, 0.0046334700000000, 0.0000454700000000 ] - [ 0.0211003400000000, 0.0059267700000000, -0.0000642300000000 ] - [ 0.0201438700000000, 0.0046334700000000, -0.0000454700000000 ] - [ 0.0211003400000000, 0.0059267700000000, 0.0000642300000000 ] - [ 0.0206005100000000, -0.0057500400000000, 0.0000000000000000 ] - [ 0.0209285000000000, -0.0057798000000000, 0.0000000000000000 ] - [ 0.0207770300000000, -0.0057739300000000, 0.0000000000000000 ] - [ 0.0208489700000000, -0.0057856600000000, 0.0000000000000000 ] - [ -0.0041007700000000, -0.0002632200000000, -0.0002215500000000 ] - [ -0.0041430300000000, 0.0000727900000000, 0.0001142000000000 ] - [ -0.0039633500000000, -0.0000054400000000, -0.0000012700000000 ] - [ -0.0040114900000000, 0.0000124700000000, 0.0000014200000000 ] - [ 0.0043339500000000, 0.0001534300000000, -0.0000838900000000 ] - [ 0.0039111100000000, -0.0000319600000000, 0.0000111000000000 ] - [ 0.0040450800000000, -0.0000076000000000, -0.0000450800000000 ] - [ 0.0039676200000000, -0.0000031800000000, 0.0000073100000000 ] - [ -0.0041007700000000, -0.0002632200000000, 0.0002215500000000 ] - [ -0.0041430300000000, 0.0000727900000000, -0.0001142000000000 ] - [ -0.0039633500000000, -0.0000054400000000, 0.0000012700000000 ] - [ -0.0040114900000000, 0.0000124700000000, -0.0000014200000000 ] - [ 0.0043339500000000, 0.0001534300000000, 0.0000838900000000 ] - [ 0.0039111100000000, -0.0000319600000000, -0.0000111000000000 ] - [ 0.0040450800000000, -0.0000076000000000, 0.0000450800000000 ] - [ 0.0039676200000000, -0.0000031800000000, -0.0000073100000000 ] - [ 0.0212049600000000, -0.0129992600000000, -0.1026046400000000 ] - [ 0.0213528400000000, -0.0134977600000000, -0.1027377400000000 ] - [ 0.0212483100000000, -0.0132707900000000, -0.1027240100000000 ] - [ 0.0212694900000000, -0.0133243500000000, -0.1026294000000000 ] - [ -0.0074263200000000, 0.0084853200000000, -0.0000680800000000 ] - [ -0.0073191500000000, 0.0081890000000000, 0.0000438500000000 ] - [ -0.0074263200000000, 0.0084853200000000, 0.0000680800000000 ] - [ -0.0073191500000000, 0.0081890000000000, -0.0000438500000000 ] - [ -0.0212858700000000, 0.0131528000000000, -0.1026276800000000 ] - [ -0.0212813200000000, 0.0133225900000000, -0.1026907400000000 ] - [ -0.0212620300000000, 0.0133325800000000, -0.1026485800000000 ] - [ -0.0212766300000000, 0.0132954000000000, -0.1026783700000000 ] - [ -0.0091532300000000, 0.0091443800000000, 0.0000860300000000 ] - [ -0.0093851100000000, 0.0092301200000000, -0.0000758900000000 ] - [ -0.0091532300000000, 0.0091443800000000, -0.0000860300000000 ] - [ -0.0093851100000000, 0.0092301200000000, 0.0000758900000000 ] - [ 0.0212049600000000, -0.0129992600000000, 0.1026046400000000 ] - [ 0.0213528400000000, -0.0134977600000000, 0.1027377400000000 ] - [ 0.0212483100000000, -0.0132707900000000, 0.1027240100000000 ] - [ 0.0212694900000000, -0.0133243500000000, 0.1026294000000000 ] - [ 0.0211700100000000, 0.0132634200000000, 0.1026044600000000 ] - [ 0.0213097700000000, 0.0132967900000000, 0.1027029200000000 ] - [ 0.0215549300000000, 0.0141088500000000, 0.1027178300000000 ] - [ 0.0206824600000000, 0.0126886300000000, 0.1023197900000000 ] - [ 0.0082011100000000, 0.0087657400000000, -0.0000327500000000 ] - [ 0.0070711900000000, 0.0082396000000000, -0.0000733200000000 ] - [ 0.0082011100000000, 0.0087657400000000, 0.0000327500000000 ] - [ 0.0070711900000000, 0.0082396000000000, 0.0000733200000000 ] - [ 0.0090550600000000, 0.0091205100000000, -0.0000555000000000 ] - [ 0.0095241900000000, 0.0094046900000000, 0.0000834800000000 ] - [ 0.0090550600000000, 0.0091205100000000, 0.0000555000000000 ] - [ 0.0095241900000000, 0.0094046900000000, -0.0000834800000000 ] - [ 0.0074391500000000, -0.0083335100000000, 0.0000000000000000 ] - [ 0.0072937700000000, -0.0083101900000000, 0.0000000000000000 ] - [ 0.0073992500000000, -0.0083160800000000, 0.0000000000000000 ] - [ 0.0073253800000000, -0.0083134900000000, 0.0000000000000000 ] - [ -0.0212620300000000, 0.0133325800000000, 0.1026485800000000 ] - [ -0.0212766300000000, 0.0132954000000000, 0.1026783700000000 ] - [ -0.0212858700000000, 0.0131528000000000, 0.1026276800000000 ] - [ -0.0212813200000000, 0.0133225900000000, 0.1026907400000000 ] - [ 0.0215549300000000, 0.0141088500000000, -0.1027178300000000 ] - [ 0.0206824600000000, 0.0126886300000000, -0.1023197900000000 ] - [ 0.0211700100000000, 0.0132634200000000, -0.1026044600000000 ] - [ 0.0213097700000000, 0.0132967900000000, -0.1027029200000000 ] - [ -0.0209268600000000, -0.0125441200000000, -0.1028538800000000 ] - [ -0.0213957000000000, -0.0132852900000000, -0.1027668900000000 ] - [ -0.0211685400000000, -0.0131197000000000, -0.1027106700000000 ] - [ -0.0213190900000000, -0.0133073100000000, -0.1026832600000000 ] - [ 0.0091584800000000, -0.0092520100000000, 0.0000000000000000 ] - [ 0.0093780600000000, -0.0091150800000000, 0.0000000000000000 ] - [ 0.0092180700000000, -0.0092071100000000, 0.0000000000000000 ] - [ 0.0092697400000000, -0.0091962500000000, 0.0000000000000000 ] - [ -0.0023148000000000, -0.0067644500000000, 0.0000000000000000 ] - [ -0.0032034600000000, -0.0100765500000000, 0.0000000000000000 ] - [ -0.0074104700000000, -0.0084219900000000, 0.0000000000000000 ] - [ -0.0073431900000000, -0.0082755100000000, 0.0000000000000000 ] - [ -0.0079963500000000, -0.0075930200000000, 0.0000000000000000 ] - [ -0.0100576700000000, -0.0084208700000000, 0.0000000000000000 ] - [ -0.0091493700000000, -0.0092531400000000, 0.0000000000000000 ] - [ -0.0093704500000000, -0.0091877200000000, 0.0000000000000000 ] - [ -0.0209268600000000, -0.0125441200000000, 0.1028538800000000 ] - [ -0.0213957000000000, -0.0132852900000000, 0.1027668900000000 ] - [ -0.0211685400000000, -0.0131197000000000, 0.1027106700000000 ] - [ -0.0213190900000000, -0.0133073100000000, 0.1026832600000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0268832100000000, 0.0018779700000000, 0.0000000000000000 ] - [ 0.0045729200000000, -0.0018816600000000, 0.0000000000000000 ] - [ 0.0057489800000000, -0.0018519700000000, 0.0000000000000000 ] - [ 0.0054554300000000, -0.0018006000000000, 0.0000000000000000 ] - [ 0.0021313600000000, -0.0048103300000000, -0.0000098300000000 ] - [ 0.0021576200000000, -0.0048187100000000, -0.0000061200000000 ] - [ 0.0021313600000000, -0.0048103300000000, 0.0000098300000000 ] - [ 0.0021576200000000, -0.0048187100000000, 0.0000061200000000 ] - [ -0.0058863700000000, 0.0015722600000000, -0.0010676500000000 ] - [ -0.0058942100000000, 0.0019640300000000, 0.0005692500000000 ] - [ -0.0058863700000000, 0.0015722600000000, 0.0010676500000000 ] - [ -0.0058942100000000, 0.0019640300000000, -0.0005692500000000 ] - [ 0.0056914500000000, 0.0018248600000000, -0.0000266600000000 ] - [ 0.0054855300000000, 0.0018038900000000, 0.0000116900000000 ] - [ 0.0056914500000000, 0.0018248600000000, 0.0000266600000000 ] - [ 0.0054855300000000, 0.0018038900000000, -0.0000116900000000 ] - [ -0.0019400200000000, 0.0045343000000000, 0.0000000000000000 ] - [ -0.0023593600000000, 0.0049757500000000, 0.0000000000000000 ] - [ -0.0020451000000000, 0.0047990400000000, 0.0000000000000000 ] - [ -0.0022430000000000, 0.0048418200000000, 0.0000000000000000 ] - [ -0.0018698700000000, -0.0050442000000000, 0.0003886300000000 ] - [ -0.0024607900000000, -0.0047958500000000, -0.0001364200000000 ] - [ -0.0018698700000000, -0.0050442000000000, -0.0003886300000000 ] - [ -0.0024607900000000, -0.0047958500000000, 0.0001364200000000 ] - [ -0.0056044100000000, -0.0017204200000000, 0.0000000000000000 ] - [ -0.0055860400000000, -0.0018972300000000, 0.0000000000000000 ] - [ -0.0055719400000000, -0.0017639400000000, 0.0000000000000000 ] - [ -0.0055951300000000, -0.0018508000000000, 0.0000000000000000 ] - [ 0.0019361600000000, 0.0043597700000000, 0.0000000000000000 ] - [ 0.0019059000000000, 0.0060663700000000, 0.0000000000000000 ] - [ 0.0021534800000000, 0.0047851900000000, 0.0000000000000000 ] - [ 0.0021314200000000, 0.0048680900000000, 0.0000000000000000 ] - [ -0.0247638800000000, -0.0009388000000000, 0.0000000000000000 ] - [ -0.0253208400000000, -0.0110648900000000, 0.0000000000000000 ] - [ -0.0211578700000000, -0.0058213100000000, 0.0000000000000000 ] - [ -0.0206071000000000, -0.0057560600000000, 0.0000000000000000 ] - [ -0.0210880500000000, 0.0058980800000000, -0.0003114500000000 ] - [ -0.0206318700000000, 0.0056361600000000, 0.0002413900000000 ] - [ -0.0210880500000000, 0.0058980800000000, 0.0003114500000000 ] - [ -0.0206318700000000, 0.0056361600000000, -0.0002413900000000 ] - [ 0.0214836600000000, 0.0068899700000000, -0.0000488000000000 ] - [ 0.0205222400000000, 0.0056054600000000, 0.0000644400000000 ] - [ 0.0214836600000000, 0.0068899700000000, 0.0000488000000000 ] - [ 0.0205222400000000, 0.0056054600000000, -0.0000644400000000 ] - [ 0.0210240400000000, -0.0057821500000000, 0.0000000000000000 ] - [ 0.0206935000000000, -0.0057522800000000, 0.0000000000000000 ] - [ 0.0208460800000000, -0.0057583200000000, 0.0000000000000000 ] - [ 0.0207731100000000, -0.0057461900000000, 0.0000000000000000 ] - [ -0.0038797700000000, 0.0002633500000000, 0.0002199900000000 ] - [ -0.0038384300000000, -0.0000725900000000, -0.0001145700000000 ] - [ -0.0040192200000000, 0.0000056000000000, 0.0000016100000000 ] - [ -0.0039709700000000, -0.0000124300000000, -0.0000013500000000 ] - [ 0.0036506400000000, -0.0001553700000000, 0.0000854600000000 ] - [ 0.0040712900000000, 0.0000319500000000, -0.0000110200000000 ] - [ 0.0039375400000000, 0.0000075000000000, 0.0000448800000000 ] - [ 0.0040146600000000, 0.0000032300000000, -0.0000072700000000 ] - [ -0.0038797700000000, 0.0002633500000000, -0.0002199900000000 ] - [ -0.0038384300000000, -0.0000725900000000, 0.0001145700000000 ] - [ -0.0040192200000000, 0.0000056000000000, -0.0000016100000000 ] - [ -0.0039709700000000, -0.0000124300000000, 0.0000013500000000 ] - [ 0.0036506400000000, -0.0001553700000000, -0.0000854600000000 ] - [ 0.0040712900000000, 0.0000319500000000, 0.0000110200000000 ] - [ 0.0039375400000000, 0.0000075000000000, -0.0000448800000000 ] - [ 0.0040146600000000, 0.0000032300000000, 0.0000072700000000 ] - [ 0.0213228000000000, -0.0135918700000000, -0.1027334000000000 ] - [ 0.0211751700000000, -0.0130941900000000, -0.1025999600000000 ] - [ 0.0212802600000000, -0.0133211700000000, -0.1026141600000000 ] - [ 0.0212591000000000, -0.0132680600000000, -0.1027086000000000 ] - [ -0.0073000900000000, 0.0081702000000000, 0.0000678900000000 ] - [ -0.0074074300000000, 0.0084663900000000, -0.0000439700000000 ] - [ -0.0073000900000000, 0.0081702000000000, -0.0000678900000000 ] - [ -0.0074074300000000, 0.0084663900000000, 0.0000439700000000 ] - [ -0.0212439700000000, 0.0134409200000000, -0.1027110800000000 ] - [ -0.0212474000000000, 0.0132700900000000, -0.1026472600000000 ] - [ -0.0212670000000000, 0.0132603400000000, -0.1026895500000000 ] - [ -0.0212520700000000, 0.0132972100000000, -0.1026595600000000 ] - [ -0.0093317400000000, 0.0092751600000000, -0.0000861600000000 ] - [ -0.0090992000000000, 0.0091898300000000, 0.0000757100000000 ] - [ -0.0093317400000000, 0.0092751600000000, 0.0000861600000000 ] - [ -0.0090992000000000, 0.0091898300000000, -0.0000757100000000 ] - [ 0.0213228000000000, -0.0135918700000000, 0.1027334000000000 ] - [ 0.0211751700000000, -0.0130941900000000, 0.1025999600000000 ] - [ 0.0212802600000000, -0.0133211700000000, 0.1026141600000000 ] - [ 0.0212591000000000, -0.0132680600000000, 0.1027086000000000 ] - [ 0.0213582800000000, 0.0133288200000000, 0.1027332700000000 ] - [ 0.0212183600000000, 0.0132953500000000, 0.1026347000000000 ] - [ 0.0209824100000000, 0.0124784000000000, 0.1026132100000000 ] - [ 0.0218465200000000, 0.0139071300000000, 0.1030183000000000 ] - [ 0.0065244000000000, 0.0078914100000000, 0.0000346600000000 ] - [ 0.0076547200000000, 0.0084143100000000, 0.0000735900000000 ] - [ 0.0065244000000000, 0.0078914100000000, -0.0000346600000000 ] - [ 0.0076547200000000, 0.0084143100000000, -0.0000735900000000 ] - [ 0.0094292600000000, 0.0092979600000000, 0.0000549900000000 ] - [ 0.0089584500000000, 0.0090155400000000, -0.0000847700000000 ] - [ 0.0094292600000000, 0.0092979600000000, -0.0000549900000000 ] - [ 0.0089584500000000, 0.0090155400000000, 0.0000847700000000 ] - [ 0.0072865900000000, -0.0083197200000000, 0.0000000000000000 ] - [ 0.0074326400000000, -0.0083434600000000, 0.0000000000000000 ] - [ 0.0073268900000000, -0.0083374000000000, 0.0000000000000000 ] - [ 0.0074014000000000, -0.0083403300000000, 0.0000000000000000 ] - [ -0.0212670000000000, 0.0132603400000000, 0.1026895500000000 ] - [ -0.0212520700000000, 0.0132972100000000, 0.1026595600000000 ] - [ -0.0212439700000000, 0.0134409200000000, 0.1027110800000000 ] - [ -0.0212474000000000, 0.0132700900000000, 0.1026472600000000 ] - [ 0.0209824100000000, 0.0124784000000000, -0.1026132100000000 ] - [ 0.0218465200000000, 0.0139071300000000, -0.1030183000000000 ] - [ 0.0213582800000000, 0.0133288200000000, -0.1027332700000000 ] - [ 0.0212183600000000, 0.0132953500000000, -0.1026347000000000 ] - [ -0.0216074200000000, -0.0140492200000000, -0.1024808700000000 ] - [ -0.0211327200000000, -0.0133073900000000, -0.1025706600000000 ] - [ -0.0213601100000000, -0.0134718600000000, -0.1026261000000000 ] - [ -0.0212096000000000, -0.0132855700000000, -0.1026545900000000 ] - [ 0.0093263500000000, -0.0091672500000000, 0.0000000000000000 ] - [ 0.0091052400000000, -0.0093047500000000, 0.0000000000000000 ] - [ 0.0092669500000000, -0.0092119800000000, 0.0000000000000000 ] - [ 0.0092140800000000, -0.0092232300000000, 0.0000000000000000 ] - [ -0.0121364300000000, -0.0098653000000000, 0.0000000000000000 ] - [ -0.0117937400000000, -0.0065610800000000, 0.0000000000000000 ] - [ -0.0073159000000000, -0.0082333000000000, 0.0000000000000000 ] - [ -0.0073839500000000, -0.0083796500000000, 0.0000000000000000 ] - [ -0.0104940800000000, -0.0108531500000000, 0.0000000000000000 ] - [ -0.0084302800000000, -0.0099955100000000, 0.0000000000000000 ] - [ -0.0093362100000000, -0.0091666400000000, 0.0000000000000000 ] - [ -0.0091139200000000, -0.0092320600000000, 0.0000000000000000 ] - [ -0.0216074200000000, -0.0140492200000000, 0.1024808700000000 ] - [ -0.0211327200000000, -0.0133073900000000, 0.1025706600000000 ] - [ -0.0213601100000000, -0.0134718600000000, 0.1026261000000000 ] - [ -0.0212096000000000, -0.0132855700000000, 0.1026545900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0019777800000000, -0.0186856900000000, 0.0000000000000000 ] - [ 0.0056529200000000, -0.0020598200000000, 0.0000000000000000 ] - [ 0.0056230400000000, -0.0020904700000000, 0.0000000000000000 ] - [ 0.0055718100000000, -0.0019534500000000, 0.0000000000000000 ] - [ 0.0022439100000000, -0.0046993400000000, 0.0000479300000000 ] - [ 0.0020110200000000, -0.0046359800000000, 0.0000776700000000 ] - [ 0.0022439100000000, -0.0046993400000000, -0.0000479300000000 ] - [ 0.0020110200000000, -0.0046359800000000, -0.0000776700000000 ] - [ -0.0053439800000000, 0.0012793700000000, 0.0001192500000000 ] - [ -0.0057341600000000, 0.0014840400000000, -0.0000818100000000 ] - [ -0.0053439800000000, 0.0012793700000000, -0.0001192500000000 ] - [ -0.0057341600000000, 0.0014840400000000, 0.0000818100000000 ] - [ 0.0055962000000000, 0.0020595800000000, 0.0000367500000000 ] - [ 0.0055750800000000, 0.0019482400000000, -0.0000046400000000 ] - [ 0.0055962000000000, 0.0020595800000000, -0.0000367500000000 ] - [ 0.0055750800000000, 0.0019482400000000, 0.0000046400000000 ] - [ -0.0021311900000000, 0.0053297500000000, 0.0000000000000000 ] - [ -0.0022070000000000, 0.0050129200000000, 0.0000000000000000 ] - [ -0.0021420100000000, 0.0049137700000000, 0.0000000000000000 ] - [ -0.0021675200000000, 0.0048901400000000, 0.0000000000000000 ] - [ -0.0019963700000000, -0.0047231600000000, -0.0007345000000000 ] - [ -0.0022382700000000, -0.0048743000000000, -0.0001872000000000 ] - [ -0.0019963700000000, -0.0047231600000000, 0.0007345000000000 ] - [ -0.0022382700000000, -0.0048743000000000, 0.0001872000000000 ] - [ -0.0054912200000000, -0.0015481100000000, 0.0000000000000000 ] - [ -0.0056681200000000, -0.0016105600000000, 0.0000000000000000 ] - [ -0.0055347800000000, -0.0016590700000000, 0.0000000000000000 ] - [ -0.0056217900000000, -0.0016837400000000, 0.0000000000000000 ] - [ 0.0025124600000000, 0.0047759700000000, 0.0000000000000000 ] - [ 0.0010434300000000, 0.0056000300000000, 0.0000000000000000 ] - [ 0.0022280200000000, 0.0047723600000000, 0.0000000000000000 ] - [ 0.0020294200000000, 0.0047804700000000, 0.0000000000000000 ] - [ -0.0246208100000000, -0.0068949300000000, 0.0000000000000000 ] - [ -0.0157952300000000, -0.0074946200000000, 0.0000000000000000 ] - [ -0.0210837400000000, -0.0062580100000000, 0.0000000000000000 ] - [ -0.0209608700000000, -0.0062826600000000, 0.0000000000000000 ] - [ -0.0209640000000000, 0.0061981900000000, -0.0003118700000000 ] - [ -0.0208114000000000, 0.0061813700000000, -0.0001766800000000 ] - [ -0.0209640000000000, 0.0061981900000000, 0.0003118700000000 ] - [ -0.0208114000000000, 0.0061813700000000, 0.0001766800000000 ] - [ 0.0196617000000000, 0.0046692300000000, 0.0026329100000000 ] - [ 0.0209404000000000, 0.0052774100000000, -0.0000382500000000 ] - [ 0.0196617000000000, 0.0046692300000000, -0.0026329100000000 ] - [ 0.0209404000000000, 0.0052774100000000, 0.0000382500000000 ] - [ 0.0204372700000000, -0.0051689800000000, 0.0000000000000000 ] - [ 0.0209091600000000, -0.0054120700000000, 0.0000000000000000 ] - [ 0.0205824200000000, -0.0053746100000000, 0.0000000000000000 ] - [ 0.0208167400000000, -0.0054919800000000, 0.0000000000000000 ] - [ -0.0037839200000000, 0.0003383200000000, 0.0000152100000000 ] - [ -0.0039487000000000, 0.0000389800000000, -0.0000874700000000 ] - [ -0.0039857600000000, 0.0000041800000000, 0.0000090700000000 ] - [ -0.0039726400000000, 0.0000097600000000, 0.0000041300000000 ] - [ 0.0039605300000000, 0.0005455700000000, -0.0002773800000000 ] - [ 0.0040128800000000, -0.0000024200000000, -0.0000036800000000 ] - [ 0.0040264700000000, 0.0000169000000000, -0.0000462000000000 ] - [ 0.0040158000000000, 0.0000118900000000, -0.0000113700000000 ] - [ -0.0037839200000000, 0.0003383200000000, -0.0000152100000000 ] - [ -0.0039487000000000, 0.0000389800000000, 0.0000874700000000 ] - [ -0.0039857600000000, 0.0000041800000000, -0.0000090700000000 ] - [ -0.0039726400000000, 0.0000097600000000, -0.0000041300000000 ] - [ 0.0039605300000000, 0.0005455700000000, 0.0002773800000000 ] - [ 0.0040128800000000, -0.0000024200000000, 0.0000036800000000 ] - [ 0.0040264700000000, 0.0000169000000000, 0.0000462000000000 ] - [ 0.0040158000000000, 0.0000118900000000, 0.0000113700000000 ] - [ 0.0212970800000000, -0.0135219600000000, -0.1028081200000000 ] - [ 0.0212868200000000, -0.0134346100000000, -0.1027777900000000 ] - [ 0.0212733300000000, -0.0133696500000000, -0.1026075600000000 ] - [ 0.0212584700000000, -0.0133660700000000, -0.1026256100000000 ] - [ -0.0073386400000000, 0.0079353900000000, 0.0000521600000000 ] - [ -0.0073166000000000, 0.0079828800000000, 0.0000204100000000 ] - [ -0.0073386400000000, 0.0079353900000000, -0.0000521600000000 ] - [ -0.0073166000000000, 0.0079828800000000, -0.0000204100000000 ] - [ -0.0211685800000000, 0.0128616700000000, -0.1025216500000000 ] - [ -0.0212601500000000, 0.0132346300000000, -0.1026754000000000 ] - [ -0.0212061700000000, 0.0131939300000000, -0.1025999100000000 ] - [ -0.0212543800000000, 0.0132358700000000, -0.1026537700000000 ] - [ -0.0092939400000000, 0.0089962400000000, 0.0000837600000000 ] - [ -0.0092067500000000, 0.0090644700000000, 0.0000792900000000 ] - [ -0.0092939400000000, 0.0089962400000000, -0.0000837600000000 ] - [ -0.0092067500000000, 0.0090644700000000, -0.0000792900000000 ] - [ 0.0212970800000000, -0.0135219600000000, 0.1028081200000000 ] - [ 0.0212868200000000, -0.0134346100000000, 0.1027777900000000 ] - [ 0.0212733300000000, -0.0133696500000000, 0.1026075600000000 ] - [ 0.0212584700000000, -0.0133660700000000, 0.1026256100000000 ] - [ 0.0213525600000000, 0.0134390400000000, 0.1027690300000000 ] - [ 0.0213053200000000, 0.0134152700000000, 0.1027214400000000 ] - [ 0.0219002800000000, 0.0133347800000000, 0.1028071500000000 ] - [ 0.0205613100000000, 0.0136595500000000, 0.1022157000000000 ] - [ 0.0075425700000000, 0.0097468100000000, -0.0005136900000000 ] - [ 0.0073510000000000, 0.0086918400000000, 0.0000301100000000 ] - [ 0.0075425700000000, 0.0097468100000000, 0.0005136900000000 ] - [ 0.0073510000000000, 0.0086918400000000, -0.0000301100000000 ] - [ 0.0090535100000000, 0.0094008100000000, 0.0000044100000000 ] - [ 0.0096649700000000, 0.0093268700000000, -0.0004449100000000 ] - [ 0.0090535100000000, 0.0094008100000000, -0.0000044100000000 ] - [ 0.0096649700000000, 0.0093268700000000, 0.0004449100000000 ] - [ 0.0074595500000000, -0.0090121500000000, 0.0000000000000000 ] - [ 0.0073634900000000, -0.0086085600000000, 0.0000000000000000 ] - [ 0.0074216500000000, -0.0086785900000000, 0.0000000000000000 ] - [ 0.0073789800000000, -0.0085439700000000, 0.0000000000000000 ] - [ -0.0212061700000000, 0.0131939300000000, 0.1025999100000000 ] - [ -0.0212543800000000, 0.0132358700000000, 0.1026537700000000 ] - [ -0.0211685800000000, 0.0128616700000000, 0.1025216500000000 ] - [ -0.0212601500000000, 0.0132346300000000, 0.1026754000000000 ] - [ 0.0219002800000000, 0.0133347800000000, -0.1028071500000000 ] - [ 0.0205613100000000, 0.0136595500000000, -0.1022157000000000 ] - [ 0.0213525600000000, 0.0134390400000000, -0.1027690300000000 ] - [ 0.0213053200000000, 0.0134152700000000, -0.1027214400000000 ] - [ -0.0203404100000000, -0.0107318900000000, -0.1033417600000000 ] - [ -0.0212567700000000, -0.0131961100000000, -0.1026844700000000 ] - [ -0.0212258600000000, -0.0130273800000000, -0.1031143000000000 ] - [ -0.0212628700000000, -0.0132024400000000, -0.1027054600000000 ] - [ 0.0091194400000000, -0.0093721800000000, 0.0000000000000000 ] - [ 0.0093919900000000, -0.0094272400000000, 0.0000000000000000 ] - [ 0.0091970300000000, -0.0093207200000000, 0.0000000000000000 ] - [ 0.0093020900000000, -0.0093408300000000, 0.0000000000000000 ] - [ -0.0064037200000000, -0.0068249200000000, 0.0000000000000000 ] - [ -0.0088799900000000, -0.0065216600000000, 0.0000000000000000 ] - [ -0.0073502400000000, -0.0079351200000000, 0.0000000000000000 ] - [ -0.0072734400000000, -0.0079584200000000, 0.0000000000000000 ] - [ -0.0073296900000000, -0.0014317600000000, 0.0000000000000000 ] - [ -0.0088836200000000, -0.0088915300000000, 0.0000000000000000 ] - [ -0.0092193700000000, -0.0090402900000000, 0.0000000000000000 ] - [ -0.0092161200000000, -0.0090942300000000, 0.0000000000000000 ] - [ -0.0203404100000000, -0.0107318900000000, 0.1033417600000000 ] - [ -0.0212567700000000, -0.0131961100000000, 0.1026844700000000 ] - [ -0.0212258600000000, -0.0130273800000000, 0.1031143000000000 ] - [ -0.0212628700000000, -0.0132024400000000, 0.1027054600000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0092844300000000, 0.0151730200000000, 0.0000000000000000 ] - [ 0.0055151400000000, -0.0015653100000000, 0.0000000000000000 ] - [ 0.0055445700000000, -0.0015361000000000, 0.0000000000000000 ] - [ 0.0055967300000000, -0.0016729700000000, 0.0000000000000000 ] - [ 0.0020433100000000, -0.0049494900000000, -0.0000479000000000 ] - [ 0.0022760100000000, -0.0050125300000000, -0.0000775100000000 ] - [ 0.0020433100000000, -0.0049494900000000, 0.0000479000000000 ] - [ 0.0022760100000000, -0.0050125300000000, 0.0000775100000000 ] - [ -0.0058270400000000, 0.0023454000000000, -0.0001225900000000 ] - [ -0.0054333100000000, 0.0021417500000000, 0.0000809300000000 ] - [ -0.0058270400000000, 0.0023454000000000, 0.0001225900000000 ] - [ -0.0054333100000000, 0.0021417500000000, -0.0000809300000000 ] - [ 0.0055722700000000, 0.0015668900000000, -0.0000368100000000 ] - [ 0.0055934800000000, 0.0016782000000000, 0.0000046200000000 ] - [ 0.0055722700000000, 0.0015668900000000, 0.0000368100000000 ] - [ 0.0055934800000000, 0.0016782000000000, -0.0000046200000000 ] - [ -0.0021565100000000, 0.0043192800000000, 0.0000000000000000 ] - [ -0.0020800500000000, 0.0046360600000000, 0.0000000000000000 ] - [ -0.0021451900000000, 0.0047351800000000, 0.0000000000000000 ] - [ -0.0021195800000000, 0.0047588100000000, 0.0000000000000000 ] - [ -0.0022921400000000, -0.0049269100000000, 0.0007378400000000 ] - [ -0.0020487100000000, -0.0047746800000000, 0.0001872600000000 ] - [ -0.0022921400000000, -0.0049269100000000, -0.0007378400000000 ] - [ -0.0020487100000000, -0.0047746800000000, -0.0001872600000000 ] - [ -0.0056774000000000, -0.0020780700000000, 0.0000000000000000 ] - [ -0.0055003800000000, -0.0020154700000000, 0.0000000000000000 ] - [ -0.0056336800000000, -0.0019671700000000, 0.0000000000000000 ] - [ -0.0055467700000000, -0.0019424400000000, 0.0000000000000000 ] - [ 0.0017762000000000, 0.0048727600000000, 0.0000000000000000 ] - [ 0.0032350200000000, 0.0040559200000000, 0.0000000000000000 ] - [ 0.0020592400000000, 0.0048764700000000, 0.0000000000000000 ] - [ 0.0022576100000000, 0.0048681600000000, 0.0000000000000000 ] - [ -0.0169813600000000, -0.0046201700000000, 0.0000000000000000 ] - [ -0.0258442200000000, -0.0040271600000000, 0.0000000000000000 ] - [ -0.0205383900000000, -0.0052728500000000, 0.0000000000000000 ] - [ -0.0206612000000000, -0.0052477900000000, 0.0000000000000000 ] - [ -0.0206582000000000, 0.0053335600000000, 0.0003118500000000 ] - [ -0.0208111000000000, 0.0053506000000000, 0.0001763600000000 ] - [ -0.0206582000000000, 0.0053335600000000, -0.0003118500000000 ] - [ -0.0208111000000000, 0.0053506000000000, -0.0001763600000000 ] - [ 0.0219546100000000, 0.0068465700000000, -0.0026199900000000 ] - [ 0.0206819800000000, 0.0062524700000000, 0.0000379300000000 ] - [ 0.0219546100000000, 0.0068465700000000, 0.0026199900000000 ] - [ 0.0206819800000000, 0.0062524700000000, -0.0000379300000000 ] - [ 0.0211868800000000, -0.0063607200000000, 0.0000000000000000 ] - [ 0.0207131900000000, -0.0061192100000000, 0.0000000000000000 ] - [ 0.0210397700000000, -0.0061565600000000, 0.0000000000000000 ] - [ 0.0208056000000000, -0.0060393900000000, 0.0000000000000000 ] - [ -0.0041956400000000, -0.0003390300000000, -0.0000134300000000 ] - [ -0.0040340100000000, -0.0000390900000000, 0.0000883500000000 ] - [ -0.0039964400000000, -0.0000042100000000, -0.0000090800000000 ] - [ -0.0040096800000000, -0.0000097200000000, -0.0000041200000000 ] - [ 0.0040253000000000, -0.0005471700000000, 0.0002838000000000 ] - [ 0.0039695900000000, 0.0000023500000000, 0.0000036700000000 ] - [ 0.0039562900000000, -0.0000168800000000, 0.0000453900000000 ] - [ 0.0039665800000000, -0.0000118600000000, 0.0000113200000000 ] - [ -0.0041956400000000, -0.0003390300000000, 0.0000134300000000 ] - [ -0.0040340100000000, -0.0000390900000000, -0.0000883500000000 ] - [ -0.0039964400000000, -0.0000042100000000, 0.0000090800000000 ] - [ -0.0040096800000000, -0.0000097200000000, 0.0000041200000000 ] - [ 0.0040253000000000, -0.0005471700000000, -0.0002838000000000 ] - [ 0.0039695900000000, 0.0000023500000000, -0.0000036700000000 ] - [ 0.0039562900000000, -0.0000168800000000, -0.0000453900000000 ] - [ 0.0039665800000000, -0.0000118600000000, -0.0000113200000000 ] - [ 0.0212308200000000, -0.0130711000000000, -0.1025292000000000 ] - [ 0.0212417200000000, -0.0131580600000000, -0.1025599900000000 ] - [ 0.0212551600000000, -0.0132225600000000, -0.1027302000000000 ] - [ 0.0212700900000000, -0.0132265700000000, -0.1027120800000000 ] - [ -0.0073876000000000, 0.0087178500000000, -0.0000522000000000 ] - [ -0.0074095700000000, 0.0086703100000000, -0.0000203600000000 ] - [ -0.0073876000000000, 0.0087178500000000, 0.0000522000000000 ] - [ -0.0074095700000000, 0.0086703100000000, 0.0000203600000000 ] - [ -0.0213612400000000, 0.0137316100000000, -0.1028178600000000 ] - [ -0.0212683900000000, 0.0133578400000000, -0.1026623800000000 ] - [ -0.0213226000000000, 0.0133983500000000, -0.1027377500000000 ] - [ -0.0212741600000000, 0.0133565500000000, -0.1026839200000000 ] - [ -0.0091903400000000, 0.0094237000000000, -0.0000834900000000 ] - [ -0.0092772500000000, 0.0093555900000000, -0.0000792600000000 ] - [ -0.0091903400000000, 0.0094237000000000, 0.0000834900000000 ] - [ -0.0092772500000000, 0.0093555900000000, 0.0000792600000000 ] - [ 0.0212308200000000, -0.0130711000000000, 0.1025292000000000 ] - [ 0.0212417200000000, -0.0131580600000000, 0.1025599900000000 ] - [ 0.0212551600000000, -0.0132225600000000, 0.1027302000000000 ] - [ 0.0212700900000000, -0.0132265700000000, 0.1027120800000000 ] - [ 0.0211760100000000, 0.0131530400000000, 0.1025685000000000 ] - [ 0.0212232200000000, 0.0131768700000000, 0.1026159900000000 ] - [ 0.0206327900000000, 0.0132392200000000, 0.1025207500000000 ] - [ 0.0219704300000000, 0.0129308600000000, 0.1031227600000000 ] - [ 0.0071842300000000, 0.0069133900000000, 0.0005136500000000 ] - [ 0.0073755500000000, 0.0079622200000000, -0.0000295500000000 ] - [ 0.0071842300000000, 0.0069133900000000, -0.0005136500000000 ] - [ 0.0073755500000000, 0.0079622200000000, 0.0000295500000000 ] - [ 0.0094301100000000, 0.0090197900000000, -0.0000044500000000 ] - [ 0.0088205900000000, 0.0090949000000000, 0.0004419600000000 ] - [ 0.0094301100000000, 0.0090197900000000, 0.0000044500000000 ] - [ 0.0088205900000000, 0.0090949000000000, -0.0004419600000000 ] - [ 0.0072661800000000, -0.0076420200000000, 0.0000000000000000 ] - [ 0.0073628000000000, -0.0080447200000000, 0.0000000000000000 ] - [ 0.0073046800000000, -0.0079749900000000, 0.0000000000000000 ] - [ 0.0073477000000000, -0.0081092000000000, 0.0000000000000000 ] - [ -0.0213226000000000, 0.0133983500000000, 0.1027377500000000 ] - [ -0.0212741600000000, 0.0133565500000000, 0.1026839200000000 ] - [ -0.0213612400000000, 0.0137316100000000, 0.1028178600000000 ] - [ -0.0212683900000000, 0.0133578400000000, 0.1026623800000000 ] - [ 0.0206327900000000, 0.0132392200000000, -0.1025207500000000 ] - [ 0.0219704300000000, 0.0129308600000000, -0.1031227600000000 ] - [ 0.0211760100000000, 0.0131530400000000, -0.1025685000000000 ] - [ 0.0212232200000000, 0.0131768700000000, -0.1026159900000000 ] - [ -0.0221616800000000, -0.0157428500000000, -0.1020436700000000 ] - [ -0.0212715600000000, -0.0133960000000000, -0.1026531000000000 ] - [ -0.0213021800000000, -0.0135627200000000, -0.1022254100000000 ] - [ -0.0212654500000000, -0.0133897800000000, -0.1026323000000000 ] - [ 0.0093646900000000, -0.0090479600000000, 0.0000000000000000 ] - [ 0.0090914700000000, -0.0089940400000000, 0.0000000000000000 ] - [ 0.0092874700000000, -0.0090992000000000, 0.0000000000000000 ] - [ 0.0091817600000000, -0.0090796100000000, 0.0000000000000000 ] - [ -0.0083338800000000, -0.0098414600000000, 0.0000000000000000 ] - [ -0.0058344000000000, -0.0101470800000000, 0.0000000000000000 ] - [ -0.0073758300000000, -0.0087185200000000, 0.0000000000000000 ] - [ -0.0074531100000000, -0.0086947600000000, 0.0000000000000000 ] - [ -0.0113067800000000, -0.0172823200000000, 0.0000000000000000 ] - [ -0.0096029600000000, -0.0095298500000000, 0.0000000000000000 ] - [ -0.0092652600000000, -0.0093798800000000, 0.0000000000000000 ] - [ -0.0092678600000000, -0.0093259700000000, 0.0000000000000000 ] - [ -0.0221616800000000, -0.0157428500000000, 0.1020436700000000 ] - [ -0.0212715600000000, -0.0133960000000000, 0.1026531000000000 ] - [ -0.0213021800000000, -0.0135627200000000, 0.1022254100000000 ] - [ -0.0212654500000000, -0.0133897800000000, 0.1026323000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0055878600000000, -0.0018571600000000, -0.0075524600000000 ] - [ 0.0055842400000000, -0.0018131100000000, 0.0000220300000000 ] - [ 0.0055838800000000, -0.0018133700000000, 0.0007631300000000 ] - [ 0.0055843100000000, -0.0018132800000000, 0.0000828100000000 ] - [ 0.0021979200000000, -0.0047740600000000, 0.0000107600000000 ] - [ 0.0020834600000000, -0.0046694400000000, 0.0000123900000000 ] - [ 0.0020891800000000, -0.0048748300000000, 0.0000109100000000 ] - [ 0.0022032100000000, -0.0049790100000000, 0.0000125900000000 ] - [ -0.0045087800000000, 0.0019347500000000, 0.0008058000000000 ] - [ -0.0061534900000000, 0.0017315600000000, 0.0001020000000000 ] - [ -0.0066504200000000, 0.0016928600000000, 0.0008010400000000 ] - [ -0.0050182700000000, 0.0018943100000000, 0.0001018300000000 ] - [ 0.0055576100000000, 0.0018502300000000, 0.0000196600000000 ] - [ 0.0055959400000000, 0.0018087200000000, -0.0000010100000000 ] - [ 0.0056108100000000, 0.0017766600000000, 0.0000198300000000 ] - [ 0.0055726300000000, 0.0018179700000000, -0.0000008800000000 ] - [ -0.0021435700000000, 0.0048253000000000, -0.0000401500000000 ] - [ -0.0021434200000000, 0.0048247900000000, -0.0000758200000000 ] - [ -0.0021435400000000, 0.0048245600000000, 0.0000481400000000 ] - [ -0.0021434400000000, 0.0048245400000000, 0.0000524700000000 ] - [ -0.0024057100000000, -0.0054944300000000, 0.0003300200000000 ] - [ -0.0020487600000000, -0.0048531200000000, 0.0000364600000000 ] - [ -0.0018831900000000, -0.0041596500000000, 0.0003288500000000 ] - [ -0.0022380700000000, -0.0047961600000000, 0.0000372300000000 ] - [ -0.0055842400000000, -0.0018130100000000, -0.0000987700000000 ] - [ -0.0055842800000000, -0.0018129600000000, -0.0000258500000000 ] - [ -0.0055841500000000, -0.0018130300000000, 0.0000637100000000 ] - [ -0.0055843300000000, -0.0018130100000000, 0.0000283500000000 ] - [ 0.0021434400000000, 0.0048239000000000, -0.0002437900000000 ] - [ 0.0021443300000000, 0.0048224500000000, -0.0006160200000000 ] - [ 0.0021437600000000, 0.0048246200000000, 0.0001755100000000 ] - [ 0.0021431900000000, 0.0048244800000000, 0.0003758200000000 ] - [ -0.0208193000000000, -0.0057567200000000, -0.0023548800000000 ] - [ -0.0208017700000000, -0.0057626700000000, -0.0007466800000000 ] - [ -0.0208113100000000, -0.0057663100000000, 0.0004438100000000 ] - [ -0.0208117800000000, -0.0057662900000000, 0.0002482000000000 ] - [ -0.0207643000000000, 0.0057511500000000, 0.0001400500000000 ] - [ -0.0208978400000000, 0.0057781400000000, -0.0000134200000000 ] - [ -0.0208577600000000, 0.0057808800000000, 0.0001409300000000 ] - [ -0.0207249600000000, 0.0057541800000000, -0.0000122400000000 ] - [ 0.0208733600000000, 0.0093608800000000, 0.0013956400000000 ] - [ 0.0210119300000000, 0.0057596200000000, -0.0000305700000000 ] - [ 0.0207466800000000, 0.0021913700000000, 0.0013839800000000 ] - [ 0.0206108900000000, 0.0057709400000000, -0.0000297600000000 ] - [ 0.0208108900000000, -0.0057646900000000, -0.0008616100000000 ] - [ 0.0208110900000000, -0.0057653400000000, -0.0001116800000000 ] - [ 0.0208106900000000, -0.0057650200000000, 0.0004849700000000 ] - [ 0.0208112300000000, -0.0057653500000000, 0.0001277600000000 ] - [ -0.0043061400000000, -0.0003153900000000, -0.0000101600000000 ] - [ -0.0039823200000000, -0.0000219600000000, 0.0000394700000000 ] - [ -0.0039575900000000, 0.0000440100000000, -0.0000197000000000 ] - [ -0.0039993100000000, 0.0000172100000000, -0.0000234700000000 ] - [ 0.0039270800000000, 0.0003511600000000, 0.0000520100000000 ] - [ 0.0039967000000000, 0.0000095000000000, 0.0000046100000000 ] - [ 0.0041042700000000, -0.0000595700000000, -0.0001081900000000 ] - [ 0.0039831100000000, -0.0000113900000000, -0.0000017800000000 ] - [ -0.0036758300000000, 0.0003150600000000, -0.0000119400000000 ] - [ -0.0039999100000000, 0.0000219100000000, 0.0000390400000000 ] - [ -0.0040250600000000, -0.0000442300000000, -0.0000200700000000 ] - [ -0.0039828400000000, -0.0000172400000000, -0.0000235400000000 ] - [ 0.0040549900000000, -0.0003530100000000, 0.0000457200000000 ] - [ 0.0039855900000000, -0.0000096100000000, 0.0000044800000000 ] - [ 0.0038778900000000, 0.0000593600000000, -0.0001086800000000 ] - [ 0.0039992800000000, 0.0000114900000000, -0.0000017600000000 ] - [ 0.0212076400000000, -0.0134900100000000, -0.1027046900000000 ] - [ 0.0212486300000000, -0.0132837100000000, -0.1026578900000000 ] - [ 0.0212853700000000, -0.0132804800000000, -0.1027072400000000 ] - [ 0.0212784400000000, -0.0132990600000000, -0.1026781900000000 ] - [ -0.0073902900000000, 0.0083564900000000, -0.0000290100000000 ] - [ -0.0073448100000000, 0.0083162500000000, 0.0000017900000000 ] - [ -0.0073361400000000, 0.0082978900000000, -0.0000292200000000 ] - [ -0.0073813800000000, 0.0083380300000000, 0.0000015100000000 ] - [ -0.0211393300000000, 0.0129213500000000, -0.1024127600000000 ] - [ -0.0212486500000000, 0.0132843100000000, -0.1026168500000000 ] - [ -0.0213571300000000, 0.0134343800000000, -0.1028008400000000 ] - [ -0.0212797700000000, 0.0133110600000000, -0.1027224700000000 ] - [ -0.0091874500000000, 0.0092612400000000, 0.0000083900000000 ] - [ -0.0092866800000000, 0.0092140100000000, -0.0000267500000000 ] - [ -0.0092973700000000, 0.0091575600000000, 0.0000078600000000 ] - [ -0.0091979000000000, 0.0092048300000000, -0.0000270800000000 ] - [ 0.0213211500000000, -0.0131023600000000, 0.1026333000000000 ] - [ 0.0212803800000000, -0.0133096500000000, 0.1026805400000000 ] - [ 0.0212433800000000, -0.0133119400000000, 0.1026305300000000 ] - [ 0.0212503100000000, -0.0132937200000000, 0.1026594800000000 ] - [ 0.0212094100000000, 0.0133258900000000, 0.1024781800000000 ] - [ 0.0212825200000000, 0.0133214200000000, 0.1025867900000000 ] - [ 0.0214458400000000, 0.0129728900000000, 0.1034845600000000 ] - [ 0.0212780900000000, 0.0132700000000000, 0.1027890900000000 ] - [ 0.0072095300000000, 0.0068026400000000, 0.0007573800000000 ] - [ 0.0072975700000000, 0.0083205400000000, 0.0000134900000000 ] - [ 0.0074959700000000, 0.0098545900000000, 0.0006450300000000 ] - [ 0.0074284300000000, 0.0083350800000000, 0.0000126600000000 ] - [ 0.0090627500000000, 0.0091849100000000, 0.0000076400000000 ] - [ 0.0096293500000000, 0.0085326900000000, -0.0001528500000000 ] - [ 0.0094210000000000, 0.0092338600000000, 0.0000073200000000 ] - [ 0.0088562100000000, 0.0098828400000000, -0.0001531900000000 ] - [ 0.0073631200000000, -0.0083279800000000, 0.0001808700000000 ] - [ 0.0073632200000000, -0.0083275400000000, 0.0000381700000000 ] - [ 0.0073632900000000, -0.0083278200000000, -0.0001109500000000 ] - [ 0.0073633900000000, -0.0083274600000000, -0.0000408300000000 ] - [ -0.0211714600000000, 0.0131575200000000, 0.1025374300000000 ] - [ -0.0212491100000000, 0.0132814300000000, 0.1026155300000000 ] - [ -0.0213894800000000, 0.0136705000000000, 0.1029265600000000 ] - [ -0.0212801200000000, 0.0133082300000000, 0.1027212100000000 ] - [ 0.0210908000000000, 0.0136086200000000, -0.1018440900000000 ] - [ 0.0212482700000000, 0.0133223800000000, -0.1025463500000000 ] - [ 0.0213196400000000, 0.0132673300000000, -0.1028601800000000 ] - [ 0.0212468800000000, 0.0132716600000000, -0.1027514000000000 ] - [ -0.0213460500000000, -0.0139976700000000, -0.1019522700000000 ] - [ -0.0212484100000000, -0.0132814700000000, -0.1026003400000000 ] - [ -0.0215548900000000, -0.0138289500000000, -0.1031051600000000 ] - [ -0.0212856200000000, -0.0133095400000000, -0.1027449900000000 ] - [ 0.0092423900000000, -0.0092095600000000, 0.0000454300000000 ] - [ 0.0092424100000000, -0.0092096000000000, 0.0001998300000000 ] - [ 0.0092424800000000, -0.0092095300000000, -0.0000512600000000 ] - [ 0.0092422900000000, -0.0092098400000000, -0.0001418200000000 ] - [ -0.0073705200000000, -0.0083295300000000, 0.0006082300000000 ] - [ -0.0073550800000000, -0.0083292600000000, 0.0006082500000000 ] - [ -0.0073633500000000, -0.0083267100000000, -0.0002590100000000 ] - [ -0.0073629500000000, -0.0083267400000000, -0.0003339600000000 ] - [ -0.0092395200000000, -0.0091989000000000, 0.0005026400000000 ] - [ -0.0092429700000000, -0.0092104600000000, 0.0004056100000000 ] - [ -0.0092423500000000, -0.0092092000000000, -0.0002073400000000 ] - [ -0.0092425700000000, -0.0092093200000000, -0.0001238900000000 ] - [ -0.0211771400000000, -0.0125687500000000, 0.1033864400000000 ] - [ -0.0212804000000000, -0.0133108600000000, 0.1027381200000000 ] - [ -0.0209739900000000, -0.0127657800000000, 0.1022330700000000 ] - [ -0.0212430500000000, -0.0132831100000000, 0.1025927700000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0055964200000000, -0.0017132900000000, 0.0000542800000000 ] - [ 0.0055703000000000, -0.0019458100000000, -0.0000598000000000 ] - [ 0.0055964200000000, -0.0017132900000000, -0.0000542800000000 ] - [ 0.0055703000000000, -0.0019458100000000, 0.0000598000000000 ] - [ -0.0023094100000000, -0.0050477700000000, 0.0000000000000000 ] - [ 0.0028531300000000, -0.0048365500000000, 0.0000000000000000 ] - [ 0.0019543000000000, -0.0048176100000000, 0.0000000000000000 ] - [ 0.0023299800000000, -0.0048170700000000, 0.0000000000000000 ] - [ -0.0057868900000000, 0.0018261600000000, 0.0000000000000000 ] - [ -0.0053687300000000, 0.0017494500000000, 0.0000000000000000 ] - [ -0.0056825100000000, 0.0018146400000000, 0.0000000000000000 ] - [ -0.0054848800000000, 0.0017891500000000, 0.0000000000000000 ] - [ 0.0057922200000000, 0.0014464100000000, 0.0000000000000000 ] - [ 0.0058217300000000, 0.0029109000000000, 0.0000000000000000 ] - [ 0.0055743000000000, 0.0017291400000000, 0.0000000000000000 ] - [ 0.0055965800000000, 0.0019272800000000, 0.0000000000000000 ] - [ -0.0021011100000000, 0.0047456300000000, 0.0000022700000000 ] - [ -0.0021888800000000, 0.0049112000000000, 0.0000351300000000 ] - [ -0.0021011100000000, 0.0047456300000000, -0.0000022700000000 ] - [ -0.0021888800000000, 0.0049112000000000, -0.0000351300000000 ] - [ -0.0021139300000000, -0.0047790600000000, 0.0000000000000000 ] - [ -0.0021677000000000, -0.0049261200000000, 0.0000000000000000 ] - [ -0.0021297700000000, -0.0048080800000000, 0.0000000000000000 ] - [ -0.0021592100000000, -0.0048568100000000, 0.0000000000000000 ] - [ -0.0058561800000000, -0.0019613900000000, 0.0002618200000000 ] - [ -0.0052674300000000, -0.0017183400000000, -0.0000945700000000 ] - [ -0.0058561800000000, -0.0019613900000000, -0.0002618200000000 ] - [ -0.0052674300000000, -0.0017183400000000, 0.0000945700000000 ] - [ 0.0017665300000000, 0.0047760400000000, -0.0000278500000000 ] - [ 0.0024934000000000, 0.0048778600000000, 0.0000217200000000 ] - [ 0.0017665300000000, 0.0047760400000000, 0.0000278500000000 ] - [ 0.0024934000000000, 0.0048778600000000, -0.0000217200000000 ] - [ -0.0208990400000000, -0.0058142200000000, 0.0000393300000000 ] - [ -0.0207444700000000, -0.0057949100000000, 0.0000013700000000 ] - [ -0.0208990400000000, -0.0058142200000000, -0.0000393300000000 ] - [ -0.0207444700000000, -0.0057949100000000, -0.0000013700000000 ] - [ -0.0205762800000000, 0.0050650100000000, 0.0000000000000000 ] - [ -0.0207001100000000, 0.0059048600000000, 0.0000000000000000 ] - [ -0.0209483200000000, 0.0058334200000000, 0.0000000000000000 ] - [ -0.0207018400000000, 0.0057427800000000, 0.0000000000000000 ] - [ 0.0215360700000000, 0.0060908700000000, 0.0000000000000000 ] - [ 0.0200013000000000, 0.0049503100000000, 0.0000000000000000 ] - [ 0.0211094500000000, 0.0058678000000000, 0.0000000000000000 ] - [ 0.0204711300000000, 0.0056160900000000, 0.0000000000000000 ] - [ 0.0216494900000000, -0.0063203100000000, 0.0017533800000000 ] - [ 0.0196062500000000, -0.0050648500000000, -0.0026656000000000 ] - [ 0.0216494900000000, -0.0063203100000000, -0.0017533800000000 ] - [ 0.0196062500000000, -0.0050648500000000, 0.0026656000000000 ] - [ -0.0040004300000000, -0.0000095000000000, -0.0000254700000000 ] - [ -0.0040111700000000, 0.0000047600000000, 0.0000023500000000 ] - [ -0.0039712400000000, -0.0000063200000000, 0.0000029100000000 ] - [ -0.0040093300000000, 0.0000037800000000, -0.0000030000000000 ] - [ 0.0039249400000000, 0.0004062200000000, -0.0000602000000000 ] - [ 0.0043459500000000, -0.0006602100000000, -0.0002510400000000 ] - [ 0.0040114200000000, 0.0000172000000000, -0.0000289400000000 ] - [ 0.0039757900000000, -0.0000221500000000, 0.0000245400000000 ] - [ -0.0039712400000000, -0.0000063200000000, -0.0000029100000000 ] - [ -0.0040093300000000, 0.0000037800000000, 0.0000030000000000 ] - [ -0.0040004300000000, -0.0000095000000000, 0.0000254700000000 ] - [ -0.0040111700000000, 0.0000047600000000, -0.0000023500000000 ] - [ 0.0040114200000000, 0.0000172000000000, 0.0000289400000000 ] - [ 0.0039757900000000, -0.0000221500000000, -0.0000245400000000 ] - [ 0.0039249400000000, 0.0004062200000000, 0.0000602000000000 ] - [ 0.0043459500000000, -0.0006602100000000, 0.0002510400000000 ] - [ 0.0213084100000000, -0.0132987400000000, -0.1026972000000000 ] - [ 0.0212304600000000, -0.0133017600000000, -0.1026501600000000 ] - [ 0.0212393400000000, -0.0131798300000000, -0.1026458600000000 ] - [ 0.0212356200000000, -0.0133339000000000, -0.1026610800000000 ] - [ -0.0072656500000000, 0.0079279500000000, 0.0000000000000000 ] - [ -0.0075635600000000, 0.0082250800000000, 0.0000000000000000 ] - [ -0.0072505000000000, 0.0082792200000000, 0.0000000000000000 ] - [ -0.0074674600000000, 0.0083389400000000, 0.0000000000000000 ] - [ -0.0213361900000000, 0.0133246800000000, -0.1036199600000000 ] - [ -0.0200891600000000, 0.0136923400000000, -0.1020800600000000 ] - [ -0.0212712200000000, 0.0133163200000000, -0.1024194900000000 ] - [ -0.0211228900000000, 0.0132587300000000, -0.1029671100000000 ] - [ -0.0093712600000000, 0.0091890400000000, 0.0000000000000000 ] - [ -0.0090078300000000, 0.0094291100000000, 0.0000000000000000 ] - [ -0.0093161000000000, 0.0092246500000000, 0.0000000000000000 ] - [ -0.0091604800000000, 0.0091844700000000, 0.0000000000000000 ] - [ 0.0212393400000000, -0.0131798300000000, 0.1026458600000000 ] - [ 0.0212356200000000, -0.0133339000000000, 0.1026610800000000 ] - [ 0.0213084100000000, -0.0132987400000000, 0.1026972000000000 ] - [ 0.0212304600000000, -0.0133017600000000, 0.1026501600000000 ] - [ 0.0213028700000000, 0.0133370300000000, 0.1026926500000000 ] - [ 0.0212449400000000, 0.0132983000000000, 0.1026593000000000 ] - [ 0.0212812600000000, 0.0133071800000000, 0.1026705100000000 ] - [ 0.0212496900000000, 0.0133010900000000, 0.1026606800000000 ] - [ 0.0072157100000000, 0.0080038100000000, 0.0000000000000000 ] - [ 0.0075689200000000, 0.0087267900000000, 0.0000000000000000 ] - [ 0.0072986700000000, 0.0082037700000000, 0.0000000000000000 ] - [ 0.0074379000000000, 0.0084978700000000, 0.0000000000000000 ] - [ 0.0099325000000000, 0.0096072100000000, 0.0000000000000000 ] - [ 0.0087957500000000, 0.0092133100000000, 0.0000000000000000 ] - [ 0.0093870200000000, 0.0092282600000000, 0.0000000000000000 ] - [ 0.0091062600000000, 0.0092047100000000, 0.0000000000000000 ] - [ 0.0071811300000000, -0.0079149600000000, -0.0002400500000000 ] - [ 0.0075887500000000, -0.0087763700000000, 0.0003108700000000 ] - [ 0.0071811300000000, -0.0079149600000000, 0.0002400500000000 ] - [ 0.0075887500000000, -0.0087763700000000, -0.0003108700000000 ] - [ -0.0213361900000000, 0.0133246800000000, 0.1036199600000000 ] - [ -0.0200891600000000, 0.0136923400000000, 0.1020800600000000 ] - [ -0.0212712200000000, 0.0133163200000000, 0.1024194900000000 ] - [ -0.0211228900000000, 0.0132587300000000, 0.1029671100000000 ] - [ 0.0213028700000000, 0.0133370300000000, -0.1026926500000000 ] - [ 0.0212449400000000, 0.0132983000000000, -0.1026593000000000 ] - [ 0.0212812600000000, 0.0133071800000000, -0.1026705100000000 ] - [ 0.0212496900000000, 0.0133010900000000, -0.1026606800000000 ] - [ -0.0213388900000000, -0.0133504100000000, -0.1027339000000000 ] - [ -0.0211712800000000, -0.0132326300000000, -0.1025913400000000 ] - [ -0.0214112300000000, -0.0134577600000000, -0.1028129200000000 ] - [ -0.0211649300000000, -0.0132391500000000, -0.1025298500000000 ] - [ 0.0102112200000000, -0.0090830800000000, 0.0006449300000000 ] - [ 0.0085209000000000, -0.0093296600000000, -0.0003768500000000 ] - [ 0.0102112200000000, -0.0090830800000000, -0.0006449300000000 ] - [ 0.0085209000000000, -0.0093296600000000, 0.0003768500000000 ] - [ -0.0072825500000000, -0.0082852000000000, -0.0000020600000000 ] - [ -0.0074384300000000, -0.0083014000000000, 0.0000015800000000 ] - [ -0.0072825500000000, -0.0082852000000000, 0.0000020600000000 ] - [ -0.0074384300000000, -0.0083014000000000, -0.0000015800000000 ] - [ -0.0093024800000000, -0.0091957800000000, -0.0000058500000000 ] - [ -0.0091817600000000, -0.0091961000000000, -0.0000058200000000 ] - [ -0.0093024800000000, -0.0091957800000000, 0.0000058500000000 ] - [ -0.0091817600000000, -0.0091961000000000, 0.0000058200000000 ] - [ -0.0214112300000000, -0.0134577600000000, 0.1028129200000000 ] - [ -0.0211649300000000, -0.0132391500000000, 0.1025298500000000 ] - [ -0.0213388900000000, -0.0133504100000000, 0.1027339000000000 ] - [ -0.0211712800000000, -0.0132326300000000, 0.1025913400000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0055723400000000, -0.0019137800000000, -0.0000544600000000 ] - [ 0.0055979200000000, -0.0016807100000000, 0.0000599600000000 ] - [ 0.0055723400000000, -0.0019137800000000, 0.0000544600000000 ] - [ 0.0055979200000000, -0.0016807100000000, -0.0000599600000000 ] - [ 0.0064804300000000, -0.0046396500000000, 0.0000000000000000 ] - [ 0.0014327300000000, -0.0048116200000000, 0.0000000000000000 ] - [ 0.0023332700000000, -0.0048306100000000, 0.0000000000000000 ] - [ 0.0019566400000000, -0.0048317900000000, 0.0000000000000000 ] - [ -0.0053795200000000, 0.0018008100000000, 0.0000000000000000 ] - [ -0.0058004100000000, 0.0018763600000000, 0.0000000000000000 ] - [ -0.0054855500000000, 0.0018114000000000, 0.0000000000000000 ] - [ -0.0056838600000000, 0.0018370200000000, 0.0000000000000000 ] - [ 0.0053764400000000, 0.0021826600000000, 0.0000000000000000 ] - [ 0.0053449500000000, 0.0007193100000000, 0.0000000000000000 ] - [ 0.0055945000000000, 0.0018979200000000, 0.0000000000000000 ] - [ 0.0055716700000000, 0.0016991000000000, 0.0000000000000000 ] - [ -0.0021858600000000, 0.0049037000000000, -0.0000021000000000 ] - [ -0.0020985700000000, 0.0047375800000000, -0.0000347600000000 ] - [ -0.0021858600000000, 0.0049037000000000, 0.0000021000000000 ] - [ -0.0020985700000000, 0.0047375800000000, 0.0000347600000000 ] - [ -0.0021731000000000, -0.0048702300000000, 0.0000000000000000 ] - [ -0.0021196600000000, -0.0047229200000000, 0.0000000000000000 ] - [ -0.0021573200000000, -0.0048409800000000, 0.0000000000000000 ] - [ -0.0021281100000000, -0.0047922000000000, 0.0000000000000000 ] - [ -0.0053098200000000, -0.0016655400000000, -0.0002606400000000 ] - [ -0.0059018800000000, -0.0019077500000000, 0.0000947500000000 ] - [ -0.0053098200000000, -0.0016655400000000, 0.0002606400000000 ] - [ -0.0059018800000000, -0.0019077500000000, -0.0000947500000000 ] - [ 0.0025209600000000, 0.0048757000000000, 0.0000314400000000 ] - [ 0.0017933600000000, 0.0047701700000000, -0.0000223500000000 ] - [ 0.0025209600000000, 0.0048757000000000, -0.0000314400000000 ] - [ 0.0017933600000000, 0.0047701700000000, 0.0000223500000000 ] - [ -0.0207236700000000, -0.0057172400000000, -0.0000387600000000 ] - [ -0.0208778900000000, -0.0057374500000000, -0.0000012100000000 ] - [ -0.0207236700000000, -0.0057172400000000, 0.0000387600000000 ] - [ -0.0208778900000000, -0.0057374500000000, 0.0000012100000000 ] - [ -0.0210476100000000, 0.0064568300000000, 0.0000000000000000 ] - [ -0.0209221000000000, 0.0056279200000000, 0.0000000000000000 ] - [ -0.0206745400000000, 0.0056975900000000, 0.0000000000000000 ] - [ -0.0209206400000000, 0.0057894400000000, 0.0000000000000000 ] - [ 0.0200844700000000, 0.0054382600000000, 0.0000000000000000 ] - [ 0.0215996200000000, 0.0065825000000000, 0.0000000000000000 ] - [ 0.0205119700000000, 0.0056625700000000, 0.0000000000000000 ] - [ 0.0211500600000000, 0.0059153400000000, 0.0000000000000000 ] - [ 0.0199687500000000, -0.0052061400000000, -0.0017599700000000 ] - [ 0.0219999000000000, -0.0064672500000000, 0.0026599100000000 ] - [ 0.0199687500000000, -0.0052061400000000, 0.0017599700000000 ] - [ 0.0219999000000000, -0.0064672500000000, -0.0026599100000000 ] - [ -0.0039823700000000, 0.0000095500000000, 0.0000248700000000 ] - [ -0.0039709300000000, -0.0000047100000000, -0.0000023300000000 ] - [ -0.0040111100000000, 0.0000063000000000, -0.0000028700000000 ] - [ -0.0039728100000000, -0.0000038300000000, 0.0000029900000000 ] - [ 0.0040496500000000, -0.0004134300000000, 0.0000568700000000 ] - [ 0.0036525400000000, 0.0006488300000000, 0.0002413000000000 ] - [ 0.0039707000000000, -0.0000172400000000, 0.0000290400000000 ] - [ 0.0040069000000000, 0.0000222000000000, -0.0000243900000000 ] - [ -0.0040111100000000, 0.0000063000000000, 0.0000028700000000 ] - [ -0.0039728100000000, -0.0000038300000000, -0.0000029900000000 ] - [ -0.0039823700000000, 0.0000095500000000, -0.0000248700000000 ] - [ -0.0039709300000000, -0.0000047100000000, 0.0000023300000000 ] - [ 0.0039707000000000, -0.0000172400000000, -0.0000290400000000 ] - [ 0.0040069000000000, 0.0000222000000000, 0.0000243900000000 ] - [ 0.0040496500000000, -0.0004134300000000, -0.0000568700000000 ] - [ 0.0036525400000000, 0.0006488300000000, -0.0002413000000000 ] - [ 0.0212204400000000, -0.0132936600000000, -0.1026405900000000 ] - [ 0.0212983400000000, -0.0132911300000000, -0.1026875900000000 ] - [ 0.0212885400000000, -0.0134107000000000, -0.1026914500000000 ] - [ 0.0212930600000000, -0.0132591800000000, -0.1026766700000000 ] - [ -0.0074557400000000, 0.0087304900000000, 0.0000000000000000 ] - [ -0.0071624300000000, 0.0084274600000000, 0.0000000000000000 ] - [ -0.0074756700000000, 0.0083741000000000, 0.0000000000000000 ] - [ -0.0072583100000000, 0.0083143800000000, 0.0000000000000000 ] - [ -0.0212089700000000, 0.0132717200000000, -0.1017258100000000 ] - [ -0.0223716800000000, 0.0129186900000000, -0.1032857500000000 ] - [ -0.0212577300000000, 0.0132756300000000, -0.1029204400000000 ] - [ -0.0214026600000000, 0.0133333400000000, -0.1023717700000000 ] - [ -0.0091130800000000, 0.0092306700000000, 0.0000000000000000 ] - [ -0.0094750200000000, 0.0089926300000000, 0.0000000000000000 ] - [ -0.0091683900000000, 0.0091950700000000, 0.0000000000000000 ] - [ -0.0093233200000000, 0.0092360800000000, 0.0000000000000000 ] - [ 0.0212885400000000, -0.0134107000000000, 0.1026914500000000 ] - [ 0.0212930600000000, -0.0132591800000000, 0.1026766700000000 ] - [ 0.0212204400000000, -0.0132936600000000, 0.1026405900000000 ] - [ 0.0212983400000000, -0.0132911300000000, 0.1026875900000000 ] - [ 0.0212259600000000, 0.0132560200000000, 0.1026450300000000 ] - [ 0.0212838200000000, 0.0132945400000000, 0.1026784700000000 ] - [ 0.0212474700000000, 0.0132854100000000, 0.1026672300000000 ] - [ 0.0212790000000000, 0.0132918100000000, 0.1026770200000000 ] - [ 0.0075106500000000, 0.0086515200000000, 0.0000000000000000 ] - [ 0.0071606800000000, 0.0079251500000000, 0.0000000000000000 ] - [ 0.0074275000000000, 0.0084504600000000, 0.0000000000000000 ] - [ 0.0072886000000000, 0.0081557400000000, 0.0000000000000000 ] - [ 0.0085646600000000, 0.0088246400000000, 0.0000000000000000 ] - [ 0.0096887900000000, 0.0092077500000000, 0.0000000000000000 ] - [ 0.0090975400000000, 0.0091915300000000, 0.0000000000000000 ] - [ 0.0093785900000000, 0.0092157000000000, 0.0000000000000000 ] - [ 0.0075453700000000, -0.0087413100000000, 0.0002409000000000 ] - [ 0.0071398600000000, -0.0078766500000000, -0.0003101600000000 ] - [ 0.0075453700000000, -0.0087413100000000, -0.0002409000000000 ] - [ 0.0071398600000000, -0.0078766500000000, 0.0003101600000000 ] - [ -0.0212089700000000, 0.0132717200000000, 0.1017258100000000 ] - [ -0.0223716800000000, 0.0129186900000000, 0.1032857500000000 ] - [ -0.0212577300000000, 0.0132756300000000, 0.1029204400000000 ] - [ -0.0214026600000000, 0.0133333400000000, 0.1023717700000000 ] - [ 0.0212259600000000, 0.0132560200000000, -0.1026450300000000 ] - [ 0.0212838200000000, 0.0132945400000000, -0.1026784700000000 ] - [ 0.0212474700000000, 0.0132854100000000, -0.1026672300000000 ] - [ 0.0212790000000000, 0.0132918100000000, -0.1026770200000000 ] - [ -0.0211896300000000, -0.0132417800000000, -0.1026037100000000 ] - [ -0.0213568100000000, -0.0133601900000000, -0.1027461100000000 ] - [ -0.0211170400000000, -0.0131333300000000, -0.1025244200000000 ] - [ -0.0213605300000000, -0.0133531900000000, -0.1028056500000000 ] - [ 0.0082806300000000, -0.0093353700000000, -0.0006425000000000 ] - [ 0.0099651800000000, -0.0090911800000000, 0.0003783100000000 ] - [ 0.0082806300000000, -0.0093353700000000, 0.0006425000000000 ] - [ 0.0099651800000000, -0.0090911800000000, -0.0003783100000000 ] - [ -0.0074436300000000, -0.0083680900000000, 0.0000016800000000 ] - [ -0.0072874300000000, -0.0083514500000000, -0.0000015700000000 ] - [ -0.0074436300000000, -0.0083680900000000, -0.0000016800000000 ] - [ -0.0072874300000000, -0.0083514500000000, 0.0000015700000000 ] - [ -0.0091819600000000, -0.0092240600000000, 0.0000058500000000 ] - [ -0.0093023700000000, -0.0092240900000000, 0.0000056000000000 ] - [ -0.0091819600000000, -0.0092240600000000, -0.0000058500000000 ] - [ -0.0093023700000000, -0.0092240900000000, -0.0000056000000000 ] - [ -0.0211170400000000, -0.0131333300000000, 0.1025244200000000 ] - [ -0.0213605300000000, -0.0133531900000000, 0.1028056500000000 ] - [ -0.0211896300000000, -0.0132417800000000, 0.1026037100000000 ] - [ -0.0213568100000000, -0.0133601900000000, 0.1027461100000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0055700000000000, -0.0016882700000000, 0.0000503300000000 ] - [ 0.0055784000000000, -0.0016252600000000, 0.0001546600000000 ] - [ 0.0055700000000000, -0.0016882700000000, -0.0000503300000000 ] - [ 0.0055784000000000, -0.0016252600000000, -0.0001546600000000 ] - [ 0.0019515500000000, -0.0178649200000000, 0.0000000000000000 ] - [ 0.0021312400000000, -0.0050911500000000, 0.0000000000000000 ] - [ 0.0021504100000000, -0.0049224400000000, 0.0000000000000000 ] - [ 0.0021510500000000, -0.0049074600000000, 0.0000000000000000 ] - [ -0.0052943000000000, 0.0023181100000000, 0.0000000000000000 ] - [ -0.0057358500000000, 0.0020017000000000, 0.0000000000000000 ] - [ -0.0055590100000000, 0.0019028700000000, 0.0000000000000000 ] - [ -0.0056017400000000, 0.0018792800000000, 0.0000000000000000 ] - [ 0.0051171500000000, 0.0017648300000000, 0.0000000000000000 ] - [ 0.0068286100000000, 0.0025881600000000, 0.0000000000000000 ] - [ 0.0055448000000000, 0.0017611600000000, 0.0000000000000000 ] - [ 0.0056279700000000, 0.0017692100000000, 0.0000000000000000 ] - [ -0.0022229200000000, 0.0048594000000000, -0.0000654500000000 ] - [ -0.0020568500000000, 0.0049192400000000, -0.0001638200000000 ] - [ -0.0022229200000000, 0.0048594000000000, 0.0000654500000000 ] - [ -0.0020568500000000, 0.0049192400000000, 0.0001638200000000 ] - [ -0.0021895000000000, -0.0046688900000000, 0.0000000000000000 ] - [ -0.0020421600000000, -0.0044417400000000, 0.0000000000000000 ] - [ -0.0021603200000000, -0.0047536400000000, 0.0000000000000000 ] - [ -0.0021115100000000, -0.0047266700000000, 0.0000000000000000 ] - [ -0.0058053000000000, -0.0017119200000000, -0.0006698000000000 ] - [ -0.0055557900000000, -0.0018638500000000, -0.0000284700000000 ] - [ -0.0058053000000000, -0.0017119200000000, 0.0006698000000000 ] - [ -0.0055557900000000, -0.0018638500000000, 0.0000284700000000 ] - [ 0.0021935400000000, 0.0051469400000000, 0.0009916900000000 ] - [ 0.0020900800000000, 0.0048133200000000, 0.0001563600000000 ] - [ 0.0021935400000000, 0.0051469400000000, -0.0009916900000000 ] - [ 0.0020900800000000, 0.0048133200000000, -0.0001563600000000 ] - [ -0.0206198100000000, -0.0052499000000000, -0.0001802400000000 ] - [ -0.0208012700000000, -0.0054679000000000, 0.0000056200000000 ] - [ -0.0206198100000000, -0.0052499000000000, 0.0001802400000000 ] - [ -0.0208012700000000, -0.0054679000000000, -0.0000056200000000 ] - [ -0.0210113300000000, 0.0095431400000000, 0.0000000000000000 ] - [ -0.0208846800000000, 0.0057633700000000, 0.0000000000000000 ] - [ -0.0206598300000000, 0.0057350200000000, 0.0000000000000000 ] - [ -0.0208186900000000, 0.0057262300000000, 0.0000000000000000 ] - [ 0.0209357700000000, 0.0061486100000000, 0.0000000000000000 ] - [ 0.0174295400000000, 0.0077328200000000, 0.0000000000000000 ] - [ 0.0208705900000000, 0.0058902000000000, 0.0000000000000000 ] - [ 0.0209243100000000, 0.0059591600000000, 0.0000000000000000 ] - [ 0.0207924800000000, -0.0059714300000000, -0.0001257200000000 ] - [ 0.0212903300000000, -0.0064068500000000, -0.0008874200000000 ] - [ 0.0207924800000000, -0.0059714300000000, 0.0001257200000000 ] - [ 0.0212903300000000, -0.0064068500000000, 0.0008874200000000 ] - [ -0.0038555300000000, 0.0000899700000000, 0.0001732700000000 ] - [ -0.0040009500000000, 0.0000570300000000, -0.0000022200000000 ] - [ -0.0040013600000000, 0.0000292500000000, 0.0000127600000000 ] - [ -0.0040042400000000, 0.0000270400000000, 0.0000057300000000 ] - [ 0.0039868600000000, -0.0001437900000000, 0.0000484700000000 ] - [ 0.0037526000000000, -0.0002354600000000, 0.0002451400000000 ] - [ 0.0039839000000000, -0.0000373200000000, -0.0000051000000000 ] - [ 0.0039785900000000, -0.0000418600000000, -0.0000277500000000 ] - [ -0.0040013600000000, 0.0000292500000000, -0.0000127600000000 ] - [ -0.0040042400000000, 0.0000270400000000, -0.0000057300000000 ] - [ -0.0038555300000000, 0.0000899700000000, -0.0001732700000000 ] - [ -0.0040009500000000, 0.0000570300000000, 0.0000022200000000 ] - [ 0.0039839000000000, -0.0000373200000000, 0.0000051000000000 ] - [ 0.0039785900000000, -0.0000418600000000, 0.0000277500000000 ] - [ 0.0039868600000000, -0.0001437900000000, -0.0000484700000000 ] - [ 0.0037526000000000, -0.0002354600000000, -0.0002451400000000 ] - [ 0.0212191700000000, -0.0133236400000000, -0.1026340800000000 ] - [ 0.0212615500000000, -0.0133162500000000, -0.1026595000000000 ] - [ 0.0215467600000000, -0.0140451600000000, -0.1029547700000000 ] - [ 0.0212453900000000, -0.0133546100000000, -0.1027140800000000 ] - [ -0.0078038200000000, 0.0091243400000000, 0.0000000000000000 ] - [ -0.0073902400000000, 0.0083601000000000, 0.0000000000000000 ] - [ -0.0073883900000000, 0.0083892700000000, 0.0000000000000000 ] - [ -0.0073674200000000, 0.0083542800000000, 0.0000000000000000 ] - [ -0.0212767200000000, 0.0133619600000000, -0.1025593200000000 ] - [ -0.0214524700000000, 0.0138941600000000, -0.1026734300000000 ] - [ -0.0212722700000000, 0.0133767600000000, -0.1027232500000000 ] - [ -0.0213180200000000, 0.0133996400000000, -0.1027478000000000 ] - [ -0.0091500300000000, 0.0091868800000000, 0.0000000000000000 ] - [ -0.0095807200000000, 0.0083166600000000, 0.0000000000000000 ] - [ -0.0092306600000000, 0.0092091700000000, 0.0000000000000000 ] - [ -0.0092954000000000, 0.0091777300000000, 0.0000000000000000 ] - [ 0.0215467600000000, -0.0140451600000000, 0.1029547700000000 ] - [ 0.0212453900000000, -0.0133546100000000, 0.1027140800000000 ] - [ 0.0212191700000000, -0.0133236400000000, 0.1026340800000000 ] - [ 0.0212615500000000, -0.0133162500000000, 0.1026595000000000 ] - [ 0.0211366600000000, 0.0129963600000000, 0.1026250300000000 ] - [ 0.0212565100000000, 0.0131837300000000, 0.1026705800000000 ] - [ 0.0212241800000000, 0.0131693300000000, 0.1026689500000000 ] - [ 0.0212522500000000, 0.0132142500000000, 0.1026512100000000 ] - [ 0.0073313600000000, 0.0080703900000000, 0.0000000000000000 ] - [ 0.0078125700000000, 0.0073567600000000, 0.0000000000000000 ] - [ 0.0073582600000000, 0.0082372700000000, 0.0000000000000000 ] - [ 0.0073371600000000, 0.0081983400000000, 0.0000000000000000 ] - [ 0.0108852600000000, 0.0145996400000000, 0.0000000000000000 ] - [ 0.0092520200000000, 0.0091500200000000, 0.0000000000000000 ] - [ 0.0092077500000000, 0.0092079900000000, 0.0000000000000000 ] - [ 0.0092388800000000, 0.0092012300000000, 0.0000000000000000 ] - [ 0.0074134500000000, -0.0080712900000000, 0.0000460400000000 ] - [ 0.0071253300000000, -0.0079123700000000, 0.0003255100000000 ] - [ 0.0074134500000000, -0.0080712900000000, -0.0000460400000000 ] - [ 0.0071253300000000, -0.0079123700000000, -0.0003255100000000 ] - [ -0.0212767200000000, 0.0133619600000000, 0.1025593200000000 ] - [ -0.0214524700000000, 0.0138941600000000, 0.1026734300000000 ] - [ -0.0212722700000000, 0.0133767600000000, 0.1027232500000000 ] - [ -0.0213180200000000, 0.0133996400000000, 0.1027478000000000 ] - [ 0.0211366600000000, 0.0129963600000000, -0.1026250300000000 ] - [ 0.0212565100000000, 0.0131837300000000, -0.1026705800000000 ] - [ 0.0212241800000000, 0.0131693300000000, -0.1026689500000000 ] - [ 0.0212522500000000, 0.0132142500000000, -0.1026512100000000 ] - [ -0.0212887800000000, -0.0132976200000000, -0.1027109300000000 ] - [ -0.0212843200000000, -0.0133014700000000, -0.1027236300000000 ] - [ -0.0214328300000000, -0.0132754300000000, -0.1026689500000000 ] - [ -0.0204530100000000, -0.0132843700000000, -0.1021877700000000 ] - [ 0.0093012200000000, -0.0083914100000000, 0.0001277200000000 ] - [ 0.0093779200000000, -0.0090277200000000, 0.0000184800000000 ] - [ 0.0093012200000000, -0.0083914100000000, -0.0001277200000000 ] - [ 0.0093779200000000, -0.0090277200000000, -0.0000184800000000 ] - [ -0.0074499300000000, -0.0087972200000000, -0.0000467300000000 ] - [ -0.0073576900000000, -0.0085864900000000, -0.0000367800000000 ] - [ -0.0074499300000000, -0.0087972200000000, 0.0000467300000000 ] - [ -0.0073576900000000, -0.0085864900000000, 0.0000367800000000 ] - [ -0.0091879600000000, -0.0093409900000000, -0.0000056700000000 ] - [ -0.0092844400000000, -0.0093920200000000, 0.0000276300000000 ] - [ -0.0091879600000000, -0.0093409900000000, 0.0000056700000000 ] - [ -0.0092844400000000, -0.0093920200000000, -0.0000276300000000 ] - [ -0.0214328300000000, -0.0132754300000000, 0.1026689500000000 ] - [ -0.0204530100000000, -0.0132843700000000, 0.1021877700000000 ] - [ -0.0212887800000000, -0.0132976200000000, 0.1027109300000000 ] - [ -0.0212843200000000, -0.0133014700000000, 0.1027236300000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0055984800000000, -0.0019381200000000, -0.0000504600000000 ] - [ 0.0055902500000000, -0.0020015400000000, -0.0001548900000000 ] - [ 0.0055984800000000, -0.0019381200000000, 0.0000504600000000 ] - [ 0.0055902500000000, -0.0020015400000000, 0.0001548900000000 ] - [ 0.0023586000000000, 0.0083563600000000, 0.0000000000000000 ] - [ 0.0021559200000000, -0.0045572500000000, 0.0000000000000000 ] - [ 0.0021371900000000, -0.0047258300000000, 0.0000000000000000 ] - [ 0.0021360700000000, -0.0047414800000000, 0.0000000000000000 ] - [ -0.0058740700000000, 0.0013072900000000, 0.0000000000000000 ] - [ -0.0054324500000000, 0.0016244800000000, 0.0000000000000000 ] - [ -0.0056096200000000, 0.0017239500000000, 0.0000000000000000 ] - [ -0.0055668400000000, 0.0017475600000000, 0.0000000000000000 ] - [ 0.0060483200000000, 0.0018613100000000, 0.0000000000000000 ] - [ 0.0043511600000000, 0.0010437500000000, 0.0000000000000000 ] - [ 0.0056236200000000, 0.0018649500000000, 0.0000000000000000 ] - [ 0.0055407500000000, 0.0018565600000000, 0.0000000000000000 ] - [ -0.0020645900000000, 0.0047893900000000, 0.0000651500000000 ] - [ -0.0022301600000000, 0.0047298700000000, 0.0001629600000000 ] - [ -0.0020645900000000, 0.0047893900000000, -0.0000651500000000 ] - [ -0.0022301600000000, 0.0047298700000000, -0.0001629600000000 ] - [ -0.0020979900000000, -0.0049800100000000, 0.0000000000000000 ] - [ -0.0022449600000000, -0.0052065200000000, 0.0000000000000000 ] - [ -0.0021270900000000, -0.0048954000000000, 0.0000000000000000 ] - [ -0.0021757400000000, -0.0049223400000000, 0.0000000000000000 ] - [ -0.0053646400000000, -0.0019153700000000, 0.0006649800000000 ] - [ -0.0056128800000000, -0.0017639500000000, 0.0000285300000000 ] - [ -0.0053646400000000, -0.0019153700000000, -0.0006649800000000 ] - [ -0.0056128800000000, -0.0017639500000000, -0.0000285300000000 ] - [ 0.0020937300000000, 0.0045015100000000, -0.0009981200000000 ] - [ 0.0021976100000000, 0.0048364900000000, -0.0001567300000000 ] - [ 0.0020937300000000, 0.0045015100000000, 0.0009981200000000 ] - [ 0.0021976100000000, 0.0048364900000000, 0.0001567300000000 ] - [ -0.0210018500000000, -0.0062820400000000, 0.0001796600000000 ] - [ -0.0208207100000000, -0.0060641500000000, -0.0000058000000000 ] - [ -0.0210018500000000, -0.0062820400000000, -0.0001796600000000 ] - [ -0.0208207100000000, -0.0060641500000000, 0.0000058000000000 ] - [ -0.0206213000000000, 0.0020130600000000, 0.0000000000000000 ] - [ -0.0207368500000000, 0.0057676900000000, 0.0000000000000000 ] - [ -0.0209615300000000, 0.0057953600000000, 0.0000000000000000 ] - [ -0.0208027600000000, 0.0058044700000000, 0.0000000000000000 ] - [ 0.0206858800000000, 0.0053832900000000, 0.0000000000000000 ] - [ 0.0241919400000000, 0.0037787900000000, 0.0000000000000000 ] - [ 0.0207513200000000, 0.0056424700000000, 0.0000000000000000 ] - [ 0.0206976600000000, 0.0055732600000000, 0.0000000000000000 ] - [ 0.0208299600000000, -0.0055633200000000, 0.0001297800000000 ] - [ 0.0203274000000000, -0.0051389600000000, 0.0008910900000000 ] - [ 0.0208299600000000, -0.0055633200000000, -0.0001297800000000 ] - [ 0.0203274000000000, -0.0051389600000000, -0.0008910900000000 ] - [ -0.0041262400000000, -0.0000892400000000, -0.0001734800000000 ] - [ -0.0039810800000000, -0.0000569200000000, 0.0000022200000000 ] - [ -0.0039805400000000, -0.0000292200000000, -0.0000128300000000 ] - [ -0.0039777200000000, -0.0000270700000000, -0.0000057500000000 ] - [ 0.0039945200000000, 0.0001447300000000, -0.0000496100000000 ] - [ 0.0042282300000000, 0.0002371200000000, -0.0002449500000000 ] - [ 0.0039980200000000, 0.0000376100000000, 0.0000048600000000 ] - [ 0.0040032200000000, 0.0000423200000000, 0.0000274200000000 ] - [ -0.0039805400000000, -0.0000292200000000, 0.0000128300000000 ] - [ -0.0039777200000000, -0.0000270700000000, 0.0000057500000000 ] - [ -0.0041262400000000, -0.0000892400000000, 0.0001734800000000 ] - [ -0.0039810800000000, -0.0000569200000000, -0.0000022200000000 ] - [ 0.0039980200000000, 0.0000376100000000, -0.0000048600000000 ] - [ 0.0040032200000000, 0.0000423200000000, -0.0000274200000000 ] - [ 0.0039945200000000, 0.0001447300000000, 0.0000496100000000 ] - [ 0.0042282300000000, 0.0002371200000000, 0.0002449500000000 ] - [ 0.0213091400000000, -0.0132680000000000, -0.1027034600000000 ] - [ 0.0212668000000000, -0.0132756300000000, -0.1026781500000000 ] - [ 0.0209830500000000, -0.0125482500000000, -0.1023842900000000 ] - [ 0.0212826800000000, -0.0132376000000000, -0.1026238700000000 ] - [ -0.0069493600000000, 0.0076768100000000, 0.0000000000000000 ] - [ -0.0073365000000000, 0.0082946600000000, 0.0000000000000000 ] - [ -0.0073380000000000, 0.0082651400000000, 0.0000000000000000 ] - [ -0.0073589100000000, 0.0083003500000000, 0.0000000000000000 ] - [ -0.0212519800000000, 0.0132312400000000, -0.1027813500000000 ] - [ -0.0210708400000000, 0.0127009200000000, -0.1026681900000000 ] - [ -0.0212563500000000, 0.0132157300000000, -0.1026140300000000 ] - [ -0.0212085400000000, 0.0131936100000000, -0.1025876800000000 ] - [ -0.0093344200000000, 0.0092333700000000, 0.0000000000000000 ] - [ -0.0089052000000000, 0.0100987100000000, 0.0000000000000000 ] - [ -0.0092543100000000, 0.0092112100000000, 0.0000000000000000 ] - [ -0.0091892000000000, 0.0092429600000000, 0.0000000000000000 ] - [ 0.0209830500000000, -0.0125482500000000, 0.1023842900000000 ] - [ 0.0212826800000000, -0.0132376000000000, 0.1026238700000000 ] - [ 0.0213091400000000, -0.0132680000000000, 0.1027034600000000 ] - [ 0.0212668000000000, -0.0132756300000000, 0.1026781500000000 ] - [ 0.0213916700000000, 0.0135953600000000, 0.1027122600000000 ] - [ 0.0212719300000000, 0.0134085400000000, 0.1026669900000000 ] - [ 0.0213044200000000, 0.0134228800000000, 0.1026691100000000 ] - [ 0.0212762500000000, 0.0133781200000000, 0.1026866200000000 ] - [ 0.0073948000000000, 0.0085821400000000, 0.0000000000000000 ] - [ 0.0069168300000000, 0.0092925400000000, 0.0000000000000000 ] - [ 0.0073678200000000, 0.0084151600000000, 0.0000000000000000 ] - [ 0.0073890000000000, 0.0084541800000000, 0.0000000000000000 ] - [ 0.0076078200000000, 0.0035300600000000, 0.0000000000000000 ] - [ 0.0092324600000000, 0.0092696700000000, 0.0000000000000000 ] - [ 0.0092769500000000, 0.0092113900000000, 0.0000000000000000 ] - [ 0.0092462200000000, 0.0092183300000000, 0.0000000000000000 ] - [ 0.0073130800000000, -0.0085799900000000, -0.0000460500000000 ] - [ 0.0075994600000000, -0.0087363900000000, -0.0003225900000000 ] - [ 0.0073130800000000, -0.0085799900000000, 0.0000460500000000 ] - [ 0.0075994600000000, -0.0087363900000000, 0.0003225900000000 ] - [ -0.0212519800000000, 0.0132312400000000, 0.1027813500000000 ] - [ -0.0210708400000000, 0.0127009200000000, 0.1026681900000000 ] - [ -0.0212563500000000, 0.0132157300000000, 0.1026140300000000 ] - [ -0.0212085400000000, 0.0131936100000000, 0.1025876800000000 ] - [ 0.0213916700000000, 0.0135953600000000, -0.1027122600000000 ] - [ 0.0212719300000000, 0.0134085400000000, -0.1026669900000000 ] - [ 0.0213044200000000, 0.0134228800000000, -0.1026691100000000 ] - [ 0.0212762500000000, 0.0133781200000000, -0.1026866200000000 ] - [ -0.0212398000000000, -0.0132947100000000, -0.1026268900000000 ] - [ -0.0212442400000000, -0.0132910100000000, -0.1026140600000000 ] - [ -0.0210949400000000, -0.0133164000000000, -0.1026690200000000 ] - [ -0.0220802400000000, -0.0133054500000000, -0.1031522200000000 ] - [ 0.0091866000000000, -0.0100267600000000, -0.0001252900000000 ] - [ 0.0091062400000000, -0.0093921600000000, -0.0000193100000000 ] - [ 0.0091866000000000, -0.0100267600000000, 0.0001252900000000 ] - [ 0.0091062400000000, -0.0093921600000000, 0.0000193100000000 ] - [ -0.0072762900000000, -0.0078556800000000, 0.0000468600000000 ] - [ -0.0073685200000000, -0.0080667200000000, 0.0000368700000000 ] - [ -0.0072762900000000, -0.0078556800000000, -0.0000468600000000 ] - [ -0.0073685200000000, -0.0080667200000000, -0.0000368700000000 ] - [ -0.0092968400000000, -0.0090789000000000, 0.0000057700000000 ] - [ -0.0092003600000000, -0.0090281100000000, -0.0000274400000000 ] - [ -0.0092968400000000, -0.0090789000000000, -0.0000057700000000 ] - [ -0.0092003600000000, -0.0090281100000000, 0.0000274400000000 ] - [ -0.0210949400000000, -0.0133164000000000, 0.1026690200000000 ] - [ -0.0220802400000000, -0.0133054500000000, 0.1031522200000000 ] - [ -0.0212398000000000, -0.0132947100000000, 0.1026268900000000 ] - [ -0.0212442400000000, -0.0132910100000000, 0.1026140600000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0055941000000000, -0.0017653200000000, 0.0000109700000000 ] - [ 0.0055903400000000, -0.0017357000000000, 0.0000128500000000 ] - [ 0.0055745100000000, -0.0018611500000000, 0.0000107700000000 ] - [ 0.0055781400000000, -0.0018908600000000, 0.0000122000000000 ] - [ 0.0021190400000000, -0.0048420200000000, -0.0081844000000000 ] - [ 0.0021437200000000, -0.0048244500000000, -0.0005255600000000 ] - [ 0.0021435000000000, -0.0048242100000000, 0.0009468000000000 ] - [ 0.0021439000000000, -0.0048244700000000, 0.0003274000000000 ] - [ -0.0055835500000000, 0.0018136100000000, -0.0000401400000000 ] - [ -0.0055845000000000, 0.0018131100000000, -0.0000757700000000 ] - [ -0.0055843000000000, 0.0018129900000000, 0.0000481900000000 ] - [ -0.0055841900000000, 0.0018130400000000, 0.0000525000000000 ] - [ 0.0055848600000000, 0.0018132700000000, -0.0002437300000000 ] - [ 0.0055826000000000, 0.0018116100000000, -0.0006159900000000 ] - [ 0.0055842200000000, 0.0018132700000000, 0.0001755400000000 ] - [ 0.0055842400000000, 0.0018135000000000, 0.0003758600000000 ] - [ -0.0021413400000000, 0.0047591800000000, -0.0000039100000000 ] - [ -0.0021088200000000, 0.0046614000000000, -0.0000026500000000 ] - [ -0.0021457100000000, 0.0048897500000000, -0.0000041600000000 ] - [ -0.0021787300000000, 0.0049881500000000, -0.0000031700000000 ] - [ -0.0021435700000000, -0.0048244400000000, -0.0000185600000000 ] - [ -0.0021435900000000, -0.0048243500000000, -0.0000225900000000 ] - [ -0.0021436100000000, -0.0048244100000000, 0.0000219800000000 ] - [ -0.0021436500000000, -0.0048244500000000, 0.0000246500000000 ] - [ -0.0051968600000000, -0.0025470400000000, 0.0003285600000000 ] - [ -0.0057207000000000, -0.0020004700000000, 0.0000370700000000 ] - [ -0.0059741700000000, -0.0010747400000000, 0.0003303700000000 ] - [ -0.0054473200000000, -0.0016260000000000, 0.0000366700000000 ] - [ 0.0021732500000000, 0.0058156300000000, 0.0005890500000000 ] - [ 0.0021215900000000, 0.0049809400000000, 0.0000628600000000 ] - [ 0.0021139600000000, 0.0038258400000000, 0.0005919500000000 ] - [ 0.0021656800000000, 0.0046678300000000, 0.0000625300000000 ] - [ -0.0207803700000000, -0.0056674800000000, -0.0000115700000000 ] - [ -0.0207948800000000, -0.0056986600000000, -0.0000033200000000 ] - [ -0.0208421400000000, -0.0058644600000000, -0.0000123700000000 ] - [ -0.0208273300000000, -0.0058333300000000, -0.0000037500000000 ] - [ -0.0208112400000000, 0.0057614200000000, 0.0002749900000000 ] - [ -0.0208110600000000, 0.0057660900000000, -0.0001274200000000 ] - [ -0.0208116200000000, 0.0057664000000000, 0.0001217100000000 ] - [ -0.0208111200000000, 0.0057662100000000, 0.0001522100000000 ] - [ 0.0208116100000000, 0.0057656400000000, -0.0008600000000000 ] - [ 0.0208029200000000, 0.0057676500000000, -0.0009910700000000 ] - [ 0.0208113300000000, 0.0057655400000000, 0.0003895700000000 ] - [ 0.0208113500000000, 0.0057653200000000, 0.0006402100000000 ] - [ 0.0208594300000000, -0.0061613000000000, 0.0008409900000000 ] - [ 0.0170096000000000, -0.0075978800000000, 0.0019391400000000 ] - [ 0.0207617400000000, -0.0053707300000000, 0.0008393800000000 ] - [ 0.0246383100000000, -0.0039228800000000, 0.0019566400000000 ] - [ -0.0039688300000000, -0.0000171500000000, 0.0000560800000000 ] - [ -0.0039753400000000, -0.0000188600000000, 0.0000173300000000 ] - [ -0.0039915700000000, 0.0000210500000000, -0.0000290600000000 ] - [ -0.0040057000000000, 0.0000197900000000, -0.0000167600000000 ] - [ 0.0039106400000000, 0.0002406400000000, -0.0000170700000000 ] - [ 0.0038677800000000, 0.0004251200000000, 0.0000804200000000 ] - [ 0.0040121100000000, -0.0000400800000000, 0.0000258500000000 ] - [ 0.0039870200000000, -0.0000399300000000, 0.0000515800000000 ] - [ -0.0039906300000000, -0.0000209700000000, -0.0000290500000000 ] - [ -0.0039766500000000, -0.0000197200000000, -0.0000167600000000 ] - [ -0.0040137400000000, 0.0000173400000000, 0.0000567000000000 ] - [ -0.0040068600000000, 0.0000189700000000, 0.0000173700000000 ] - [ 0.0039703600000000, 0.0000398900000000, 0.0000259000000000 ] - [ 0.0039954300000000, 0.0000398600000000, 0.0000511200000000 ] - [ 0.0040698600000000, -0.0002418100000000, -0.0000159000000000 ] - [ 0.0041176800000000, -0.0004270300000000, 0.0000815800000000 ] - [ 0.0212720200000000, -0.0132708100000000, -0.1027308000000000 ] - [ 0.0212845100000000, -0.0132745500000000, -0.1027432700000000 ] - [ 0.0212330900000000, -0.0132240400000000, -0.1025972800000000 ] - [ 0.0212442200000000, -0.0133127700000000, -0.1025966800000000 ] - [ -0.0073623200000000, 0.0083241500000000, -0.0000574900000000 ] - [ -0.0073630300000000, 0.0083263900000000, 0.0001423700000000 ] - [ -0.0073628200000000, 0.0083260400000000, -0.0002286100000000 ] - [ -0.0073631500000000, 0.0083265300000000, -0.0001328500000000 ] - [ -0.0215166300000000, 0.0133120000000000, -0.1030888800000000 ] - [ -0.0206376800000000, 0.0130537200000000, -0.1023175300000000 ] - [ -0.0212597600000000, 0.0132931800000000, -0.1029191400000000 ] - [ -0.0220174700000000, 0.0132026800000000, -0.1033381900000000 ] - [ -0.0092424700000000, 0.0092098400000000, 0.0000563500000000 ] - [ -0.0092416200000000, 0.0092110700000000, 0.0000602900000000 ] - [ -0.0092425100000000, 0.0092097500000000, -0.0000645800000000 ] - [ -0.0092419500000000, 0.0092099100000000, -0.0000892800000000 ] - [ 0.0212951200000000, -0.0133673500000000, 0.1027403000000000 ] - [ 0.0212845500000000, -0.0132804400000000, 0.1027410700000000 ] - [ 0.0212572900000000, -0.0133224200000000, 0.1026074100000000 ] - [ 0.0212443300000000, -0.0133187100000000, 0.1025946300000000 ] - [ 0.0212855100000000, 0.0133280800000000, 0.1026717500000000 ] - [ 0.0212742400000000, 0.0132995200000000, 0.1026752700000000 ] - [ 0.0212516800000000, 0.0132829600000000, 0.1026621900000000 ] - [ 0.0212547000000000, 0.0132934300000000, 0.1026630400000000 ] - [ 0.0073629600000000, 0.0083267900000000, 0.0001676200000000 ] - [ 0.0073643900000000, 0.0083250800000000, 0.0002002500000000 ] - [ 0.0073629700000000, 0.0083267900000000, -0.0000850100000000 ] - [ 0.0073631300000000, 0.0083271200000000, -0.0001328300000000 ] - [ 0.0092463100000000, 0.0092173600000000, 0.0004400300000000 ] - [ 0.0092420600000000, 0.0092102200000000, 0.0002148400000000 ] - [ 0.0092419800000000, 0.0092102300000000, -0.0003118000000000 ] - [ 0.0092422900000000, 0.0092100600000000, -0.0001249300000000 ] - [ 0.0073146800000000, -0.0080706100000000, -0.0001014500000000 ] - [ 0.0077969100000000, -0.0075821800000000, -0.0001888700000000 ] - [ 0.0074116100000000, -0.0085827400000000, -0.0001009600000000 ] - [ 0.0069261600000000, -0.0090739100000000, -0.0001890200000000 ] - [ -0.0210116500000000, 0.0132816700000000, 0.1022519500000000 ] - [ -0.0218825000000000, 0.0135421800000000, 0.1030298500000000 ] - [ -0.0212683200000000, 0.0132997700000000, 0.1024185100000000 ] - [ -0.0205135700000000, 0.0133885300000000, 0.1020008100000000 ] - [ 0.0212435000000000, 0.0132651600000000, -0.1026663300000000 ] - [ 0.0212546800000000, 0.0132933900000000, -0.1026627800000000 ] - [ 0.0212772200000000, 0.0133098700000000, -0.1026756900000000 ] - [ 0.0212741200000000, 0.0132995300000000, -0.1026747100000000 ] - [ -0.0213175600000000, -0.0133325600000000, -0.1028274200000000 ] - [ -0.0213209100000000, -0.0134014800000000, -0.1029112200000000 ] - [ -0.0211410600000000, -0.0131971800000000, -0.1023461500000000 ] - [ -0.0211615900000000, -0.0131531800000000, -0.1022440400000000 ] - [ 0.0106433700000000, -0.0086126000000000, 0.0010692700000000 ] - [ 0.0091361600000000, -0.0091701000000000, -0.0001518600000000 ] - [ 0.0078376100000000, -0.0097987600000000, 0.0012106500000000 ] - [ 0.0093476700000000, -0.0092500400000000, -0.0001512300000000 ] - [ -0.0073690800000000, -0.0084331000000000, 0.0000027200000000 ] - [ -0.0073565100000000, -0.0083905200000000, -0.0000029800000000 ] - [ -0.0073570200000000, -0.0082197200000000, 0.0000033100000000 ] - [ -0.0073695300000000, -0.0082627900000000, -0.0000027500000000 ] - [ -0.0092408600000000, -0.0092224500000000, 0.0000014800000000 ] - [ -0.0092519100000000, -0.0092188200000000, 0.0000030300000000 ] - [ -0.0092438300000000, -0.0091973100000000, 0.0000015800000000 ] - [ -0.0092323900000000, -0.0092012200000000, 0.0000033800000000 ] - [ -0.0213880900000000, -0.0133955300000000, 0.1029913500000000 ] - [ -0.0213646600000000, -0.0134376900000000, 0.1030915000000000 ] - [ -0.0212114400000000, -0.0132601800000000, 0.1025103600000000 ] - [ -0.0212082700000000, -0.0131909500000000, 0.1024266500000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0095363800000000, -0.0056074200000000, 0.0000000000000000 ] - [ 0.0100970900000000, 0.0032392800000000, 0.0000000000000000 ] - [ 0.0059333600000000, -0.0020859900000000, 0.0000000000000000 ] - [ 0.0053812300000000, -0.0019634700000000, 0.0000000000000000 ] - [ 0.0020557300000000, -0.0046340900000000, 0.0000307400000000 ] - [ 0.0022103100000000, -0.0048147100000000, 0.0000149100000000 ] - [ 0.0020557300000000, -0.0046340900000000, -0.0000307400000000 ] - [ 0.0022103100000000, -0.0048147100000000, -0.0000149100000000 ] - [ -0.0062536600000000, 0.0006645600000000, 0.0000602700000000 ] - [ -0.0052948400000000, 0.0019429200000000, 0.0002008800000000 ] - [ -0.0062536600000000, 0.0006645600000000, -0.0000602700000000 ] - [ -0.0052948400000000, 0.0019429200000000, -0.0002008800000000 ] - [ 0.0058615100000000, 0.0019658200000000, -0.0000460200000000 ] - [ 0.0054049000000000, 0.0018133100000000, 0.0000860000000000 ] - [ 0.0058615100000000, 0.0019658200000000, 0.0000460200000000 ] - [ 0.0054049000000000, 0.0018133100000000, -0.0000860000000000 ] - [ -0.0014178400000000, 0.0049490300000000, 0.0000000000000000 ] - [ -0.0029412700000000, 0.0014361600000000, 0.0000000000000000 ] - [ -0.0018435400000000, 0.0048844000000000, 0.0000000000000000 ] - [ -0.0024836100000000, 0.0049383400000000, 0.0000000000000000 ] - [ -0.0012995800000000, -0.0048057200000000, -0.0000484900000000 ] - [ -0.0033408800000000, -0.0053074200000000, 0.0038256100000000 ] - [ -0.0012995800000000, -0.0048057200000000, 0.0000484900000000 ] - [ -0.0033408800000000, -0.0053074200000000, -0.0038256100000000 ] - [ -0.0057960400000000, -0.0014389000000000, 0.0000000000000000 ] - [ -0.0054672300000000, -0.0019119400000000, 0.0000000000000000 ] - [ -0.0056178700000000, -0.0015834700000000, 0.0000000000000000 ] - [ -0.0055462900000000, -0.0018184600000000, 0.0000000000000000 ] - [ 0.0023773900000000, 0.0050171800000000, 0.0000000000000000 ] - [ 0.0022547400000000, 0.0048996200000000, 0.0000000000000000 ] - [ 0.0020062500000000, 0.0046732700000000, 0.0000000000000000 ] - [ 0.0022527800000000, 0.0048324400000000, 0.0000000000000000 ] - [ -0.2187429200000000, 0.0231469000000000, 0.0000000000000000 ] - [ -0.0177548500000000, -0.0061834100000000, 0.0000000000000000 ] - [ -0.0245976000000000, -0.0068112000000000, 0.0000000000000000 ] - [ -0.0200850500000000, -0.0058637100000000, 0.0000000000000000 ] - [ -0.0232965400000000, 0.0060587900000000, -0.0009955000000000 ] - [ -0.0201262100000000, 0.0056475000000000, 0.0007170600000000 ] - [ -0.0232965400000000, 0.0060587900000000, 0.0009955000000000 ] - [ -0.0201262100000000, 0.0056475000000000, -0.0007170600000000 ] - [ 0.0208625600000000, 0.0049579400000000, 0.0003524100000000 ] - [ 0.0204514600000000, 0.0070091400000000, -0.0001219500000000 ] - [ 0.0208625600000000, 0.0049579400000000, -0.0003524100000000 ] - [ 0.0204514600000000, 0.0070091400000000, 0.0001219500000000 ] - [ 0.0208858500000000, -0.0054343100000000, 0.0000000000000000 ] - [ 0.0204830500000000, -0.0059421200000000, 0.0000000000000000 ] - [ 0.0209160400000000, -0.0055815800000000, 0.0000000000000000 ] - [ 0.0205029600000000, -0.0055240800000000, 0.0000000000000000 ] - [ -0.0039608200000000, 0.0047961400000000, 0.0011844500000000 ] - [ -0.0040628400000000, -0.0003148200000000, 0.0001050000000000 ] - [ -0.0039343600000000, 0.0000528800000000, -0.0000143800000000 ] - [ -0.0040216600000000, -0.0000220200000000, -0.0000023700000000 ] - [ 0.0041051600000000, 0.0000643000000000, -0.0000106500000000 ] - [ 0.0039548900000000, 0.0000911600000000, -0.0000563100000000 ] - [ 0.0039886000000000, -0.0000035900000000, -0.0000142800000000 ] - [ 0.0039358500000000, 0.0000202000000000, 0.0000968900000000 ] - [ -0.0039608200000000, 0.0047961400000000, -0.0011844500000000 ] - [ -0.0040628400000000, -0.0003148200000000, -0.0001050000000000 ] - [ -0.0039343600000000, 0.0000528800000000, 0.0000143800000000 ] - [ -0.0040216600000000, -0.0000220200000000, 0.0000023700000000 ] - [ 0.0041051600000000, 0.0000643000000000, 0.0000106500000000 ] - [ 0.0039548900000000, 0.0000911600000000, 0.0000563100000000 ] - [ 0.0039886000000000, -0.0000035900000000, 0.0000142800000000 ] - [ 0.0039358500000000, 0.0000202000000000, -0.0000968900000000 ] - [ 0.0221173700000000, -0.0140296500000000, -0.1026731100000000 ] - [ 0.0209749800000000, -0.0131880700000000, -0.1022084100000000 ] - [ 0.0216266900000000, -0.0134713100000000, -0.1026065400000000 ] - [ 0.0211916100000000, -0.0132832400000000, -0.1027347700000000 ] - [ -0.0068445300000000, 0.0075859100000000, 0.0002889100000000 ] - [ -0.0075341200000000, 0.0084816700000000, -0.0001301800000000 ] - [ -0.0068445300000000, 0.0075859100000000, -0.0002889100000000 ] - [ -0.0075341200000000, 0.0084816700000000, 0.0001301800000000 ] - [ -0.0213088600000000, 0.0131842800000000, -0.1026659400000000 ] - [ -0.0212149500000000, 0.0132534700000000, -0.1026609700000000 ] - [ -0.0212878400000000, 0.0132627100000000, -0.1026741100000000 ] - [ -0.0211626300000000, 0.0131784500000000, -0.1026502200000000 ] - [ -0.0097304300000000, 0.0091182300000000, -0.0001544600000000 ] - [ -0.0078918500000000, 0.0099071600000000, -0.0004089200000000 ] - [ -0.0097304300000000, 0.0091182300000000, 0.0001544600000000 ] - [ -0.0078918500000000, 0.0099071600000000, 0.0004089200000000 ] - [ 0.0221173700000000, -0.0140296500000000, 0.1026731100000000 ] - [ 0.0209749800000000, -0.0131880700000000, 0.1022084100000000 ] - [ 0.0216266900000000, -0.0134713100000000, 0.1026065400000000 ] - [ 0.0211916100000000, -0.0132832400000000, 0.1027347700000000 ] - [ 0.0229403300000000, 0.0137843800000000, 0.1032884800000000 ] - [ 0.0210718000000000, 0.0133193000000000, 0.1024522000000000 ] - [ 0.0558991000000000, 0.0191828100000000, 0.1440407300000000 ] - [ 0.0196585500000000, 0.0134111400000000, 0.1021353500000000 ] - [ 0.0071052100000000, 0.0088703700000000, 0.0001094700000000 ] - [ 0.0074522800000000, 0.0070468900000000, -0.0005884700000000 ] - [ 0.0071052100000000, 0.0088703700000000, -0.0001094700000000 ] - [ 0.0074522800000000, 0.0070468900000000, 0.0005884700000000 ] - [ 0.0095602200000000, 0.0090320300000000, -0.0000366200000000 ] - [ 0.0091550100000000, 0.0093490200000000, -0.0001217700000000 ] - [ 0.0095602200000000, 0.0090320300000000, 0.0000366200000000 ] - [ 0.0091550100000000, 0.0093490200000000, 0.0001217700000000 ] - [ 0.0072154300000000, -0.0086065800000000, 0.0000000000000000 ] - [ 0.0075692500000000, -0.0080620700000000, 0.0000000000000000 ] - [ 0.0072643900000000, -0.0084785000000000, 0.0000000000000000 ] - [ 0.0075161500000000, -0.0085248800000000, 0.0000000000000000 ] - [ -0.0212878400000000, 0.0132627100000000, 0.1026741100000000 ] - [ -0.0211626300000000, 0.0131784500000000, 0.1026502200000000 ] - [ -0.0213088600000000, 0.0131842800000000, 0.1026659400000000 ] - [ -0.0212149500000000, 0.0132534700000000, 0.1026609700000000 ] - [ 0.0558991000000000, 0.0191828100000000, -0.1440407300000000 ] - [ 0.0196585500000000, 0.0134111400000000, -0.1021353500000000 ] - [ 0.0229403300000000, 0.0137843800000000, -0.1032884800000000 ] - [ 0.0210718000000000, 0.0133193000000000, -0.1024522000000000 ] - [ -0.0211638000000000, -0.0131921900000000, -0.1024028600000000 ] - [ -0.0212054600000000, -0.0136325300000000, -0.1026512800000000 ] - [ -0.0212930400000000, -0.0131685200000000, -0.1027567300000000 ] - [ -0.0213102400000000, -0.0136091300000000, -0.1028059400000000 ] - [ 0.0094613900000000, -0.0091974500000000, 0.0000000000000000 ] - [ 0.0091155000000000, -0.0093246100000000, 0.0000000000000000 ] - [ 0.0093874100000000, -0.0092887400000000, 0.0000000000000000 ] - [ 0.0091295100000000, -0.0092827600000000, 0.0000000000000000 ] - [ 0.0056362200000000, -0.0058313500000000, 0.0000000000000000 ] - [ -0.0084354100000000, -0.0084898900000000, 0.0000000000000000 ] - [ -0.0067296400000000, -0.0071839200000000, 0.0000000000000000 ] - [ -0.0075737700000000, -0.0083178200000000, 0.0000000000000000 ] - [ -0.0111585600000000, -0.0083944000000000, 0.0000000000000000 ] - [ 0.1010207300000000, -0.0559578600000000, 0.0000000000000000 ] - [ -0.0096985000000000, -0.0090436600000000, 0.0000000000000000 ] - [ -0.0081431100000000, -0.0094330400000000, 0.0000000000000000 ] - [ -0.0211638000000000, -0.0131921900000000, 0.1024028600000000 ] - [ -0.0212054600000000, -0.0136325300000000, 0.1026512800000000 ] - [ -0.0212930400000000, -0.0131685200000000, 0.1027567300000000 ] - [ -0.0213102400000000, -0.0136091300000000, 0.1028059400000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015749600000000, 0.0020327800000000, 0.0000000000000000 ] - [ 0.0011308000000000, -0.0068106800000000, 0.0000000000000000 ] - [ 0.0052373600000000, -0.0015411000000000, 0.0000000000000000 ] - [ 0.0057858000000000, -0.0016636400000000, 0.0000000000000000 ] - [ 0.0022311600000000, -0.0050148900000000, -0.0000308700000000 ] - [ 0.0020771400000000, -0.0048344200000000, -0.0000148500000000 ] - [ 0.0022311600000000, -0.0050148900000000, 0.0000308700000000 ] - [ 0.0020771400000000, -0.0048344200000000, 0.0000148500000000 ] - [ -0.0049135700000000, 0.0029579300000000, -0.0000672700000000 ] - [ -0.0058723100000000, 0.0016845200000000, -0.0001990600000000 ] - [ -0.0049135700000000, 0.0029579300000000, 0.0000672700000000 ] - [ -0.0058723100000000, 0.0016845200000000, 0.0001990600000000 ] - [ 0.0053074900000000, 0.0016605500000000, 0.0000463800000000 ] - [ 0.0057633900000000, 0.0018126500000000, -0.0000858400000000 ] - [ 0.0053074900000000, 0.0016605500000000, -0.0000463800000000 ] - [ 0.0057633900000000, 0.0018126500000000, 0.0000858400000000 ] - [ -0.0028685300000000, 0.0046983700000000, 0.0000000000000000 ] - [ -0.0013436400000000, 0.0081976100000000, 0.0000000000000000 ] - [ -0.0024425200000000, 0.0047647900000000, 0.0000000000000000 ] - [ -0.0018048400000000, 0.0047115000000000, 0.0000000000000000 ] - [ -0.0029802400000000, -0.0048431700000000, 0.0000499500000000 ] - [ -0.0009478100000000, -0.0043451100000000, -0.0038040800000000 ] - [ -0.0029802400000000, -0.0048431700000000, -0.0000499500000000 ] - [ -0.0009478100000000, -0.0043451100000000, 0.0038040800000000 ] - [ -0.0053723100000000, -0.0021878400000000, 0.0000000000000000 ] - [ -0.0057010900000000, -0.0017148900000000, 0.0000000000000000 ] - [ -0.0055508300000000, -0.0020422900000000, 0.0000000000000000 ] - [ -0.0056220400000000, -0.0018080300000000, 0.0000000000000000 ] - [ 0.0019056500000000, 0.0046257700000000, 0.0000000000000000 ] - [ 0.0020330900000000, 0.0047508700000000, 0.0000000000000000 ] - [ 0.0022801900000000, 0.0049744500000000, 0.0000000000000000 ] - [ 0.0020348900000000, 0.0048165600000000, 0.0000000000000000 ] - [ 0.1734449900000000, -0.0311557400000000, 0.0000000000000000 ] - [ -0.0238715900000000, -0.0053431600000000, 0.0000000000000000 ] - [ -0.0170349900000000, -0.0047230800000000, 0.0000000000000000 ] - [ -0.0215339700000000, -0.0056677600000000, 0.0000000000000000 ] - [ -0.0183334500000000, 0.0054701100000000, 0.0010001700000000 ] - [ -0.0214935500000000, 0.0058833700000000, -0.0007151400000000 ] - [ -0.0183334500000000, 0.0054701100000000, -0.0010001700000000 ] - [ -0.0214935500000000, 0.0058833700000000, 0.0007151400000000 ] - [ 0.0207609200000000, 0.0065752500000000, -0.0003532900000000 ] - [ 0.0211651300000000, 0.0045324700000000, 0.0001202800000000 ] - [ 0.0207609200000000, 0.0065752500000000, 0.0003532900000000 ] - [ 0.0211651300000000, 0.0045324700000000, -0.0001202800000000 ] - [ 0.0207375400000000, -0.0060980900000000, 0.0000000000000000 ] - [ 0.0211365000000000, -0.0055910300000000, 0.0000000000000000 ] - [ 0.0207067700000000, -0.0059496900000000, 0.0000000000000000 ] - [ 0.0211182700000000, -0.0060072500000000, 0.0000000000000000 ] - [ -0.0040378800000000, -0.0047763600000000, -0.0011859600000000 ] - [ -0.0039243200000000, 0.0003134800000000, -0.0001061900000000 ] - [ -0.0040473000000000, -0.0000530600000000, 0.0000166400000000 ] - [ -0.0039608000000000, 0.0000219400000000, 0.0000025500000000 ] - [ 0.0038764600000000, -0.0000644800000000, 0.0000102700000000 ] - [ 0.0040273700000000, -0.0000904100000000, 0.0000557600000000 ] - [ 0.0039934400000000, 0.0000033700000000, 0.0000143900000000 ] - [ 0.0040460500000000, -0.0000201700000000, -0.0000962400000000 ] - [ -0.0040378800000000, -0.0047763600000000, 0.0011859600000000 ] - [ -0.0039243200000000, 0.0003134800000000, 0.0001061900000000 ] - [ -0.0040473000000000, -0.0000530600000000, -0.0000166400000000 ] - [ -0.0039608000000000, 0.0000219400000000, -0.0000025500000000 ] - [ 0.0038764600000000, -0.0000644800000000, -0.0000102700000000 ] - [ 0.0040273700000000, -0.0000904100000000, -0.0000557600000000 ] - [ 0.0039934400000000, 0.0000033700000000, -0.0000143900000000 ] - [ 0.0040460500000000, -0.0000201700000000, 0.0000962400000000 ] - [ 0.0204197000000000, -0.0125633600000000, -0.1026627800000000 ] - [ 0.0215530600000000, -0.0134034600000000, -0.1031282800000000 ] - [ 0.0209034100000000, -0.0131220300000000, -0.1027310600000000 ] - [ 0.0213366100000000, -0.0133094800000000, -0.1026032400000000 ] - [ -0.0078798600000000, 0.0090659100000000, -0.0002890900000000 ] - [ -0.0071925200000000, 0.0081724800000000, 0.0001298200000000 ] - [ -0.0078798600000000, 0.0090659100000000, 0.0002890900000000 ] - [ -0.0071925200000000, 0.0081724800000000, -0.0001298200000000 ] - [ -0.0212199600000000, 0.0134089200000000, -0.1026719400000000 ] - [ -0.0213129600000000, 0.0133390100000000, -0.1026761500000000 ] - [ -0.0212407700000000, 0.0133302300000000, -0.1026637900000000 ] - [ -0.0213655500000000, 0.0134140800000000, -0.1026874600000000 ] - [ -0.0087550200000000, 0.0093011400000000, 0.0001537800000000 ] - [ -0.0105880700000000, 0.0085169000000000, 0.0004057300000000 ] - [ -0.0087550200000000, 0.0093011400000000, -0.0001537800000000 ] - [ -0.0105880700000000, 0.0085169000000000, -0.0004057300000000 ] - [ 0.0204197000000000, -0.0125633600000000, 0.1026627800000000 ] - [ 0.0215530600000000, -0.0134034600000000, 0.1031282800000000 ] - [ 0.0209034100000000, -0.0131220300000000, 0.1027310600000000 ] - [ 0.0213366100000000, -0.0133094800000000, 0.1026032400000000 ] - [ 0.0195951400000000, 0.0128102100000000, 0.1020255200000000 ] - [ 0.0214561400000000, 0.0132735000000000, 0.1028843400000000 ] - [ -0.0137129500000000, 0.0071012400000000, 0.0602395200000000 ] - [ 0.0228647700000000, 0.0131855100000000, 0.1032035500000000 ] - [ 0.0076208400000000, 0.0077816600000000, -0.0001123600000000 ] - [ 0.0072760600000000, 0.0095945700000000, 0.0005824400000000 ] - [ 0.0076208400000000, 0.0077816600000000, 0.0001123600000000 ] - [ 0.0072760600000000, 0.0095945700000000, -0.0005824400000000 ] - [ 0.0089275900000000, 0.0093872800000000, 0.0000385700000000 ] - [ 0.0093270300000000, 0.0090712300000000, 0.0001219800000000 ] - [ 0.0089275900000000, 0.0093872800000000, -0.0000385700000000 ] - [ 0.0093270300000000, 0.0090712300000000, -0.0001219800000000 ] - [ 0.0075104300000000, -0.0080463100000000, 0.0000000000000000 ] - [ 0.0071573700000000, -0.0085886700000000, 0.0000000000000000 ] - [ 0.0074615400000000, -0.0081750900000000, 0.0000000000000000 ] - [ 0.0072103600000000, -0.0081286900000000, 0.0000000000000000 ] - [ -0.0212407700000000, 0.0133302300000000, 0.1026637900000000 ] - [ -0.0213655500000000, 0.0134140800000000, 0.1026874600000000 ] - [ -0.0212199600000000, 0.0134089200000000, 0.1026719400000000 ] - [ -0.0213129600000000, 0.0133390100000000, 0.1026761500000000 ] - [ -0.0137129500000000, 0.0071012400000000, -0.0602395200000000 ] - [ 0.0228647700000000, 0.0131855100000000, -0.1032035500000000 ] - [ 0.0195951400000000, 0.0128102100000000, -0.1020255200000000 ] - [ 0.0214561400000000, 0.0132735000000000, -0.1028843400000000 ] - [ -0.0213650000000000, -0.0134025600000000, -0.1029356000000000 ] - [ -0.0213220800000000, -0.0129638600000000, -0.1026860900000000 ] - [ -0.0212359000000000, -0.0134241600000000, -0.1025810400000000 ] - [ -0.0212177400000000, -0.0129857100000000, -0.1025317600000000 ] - [ 0.0090242100000000, -0.0092206500000000, 0.0000000000000000 ] - [ 0.0093681500000000, -0.0090950800000000, 0.0000000000000000 ] - [ 0.0090976600000000, -0.0091307300000000, 0.0000000000000000 ] - [ 0.0093540000000000, -0.0091373600000000, 0.0000000000000000 ] - [ -0.0203725400000000, -0.0112539300000000, 0.0000000000000000 ] - [ -0.0062925600000000, -0.0081642800000000, 0.0000000000000000 ] - [ -0.0079922000000000, -0.0094617100000000, 0.0000000000000000 ] - [ -0.0071530500000000, -0.0083356700000000, 0.0000000000000000 ] - [ -0.0073122100000000, -0.0100273000000000, 0.0000000000000000 ] - [ -0.1151409000000000, 0.0349560200000000, 0.0000000000000000 ] - [ -0.0087881000000000, -0.0093755400000000, 0.0000000000000000 ] - [ -0.0103312100000000, -0.0089890900000000, 0.0000000000000000 ] - [ -0.0213650000000000, -0.0134025600000000, 0.1029356000000000 ] - [ -0.0213220800000000, -0.0129638600000000, 0.1026860900000000 ] - [ -0.0212359000000000, -0.0134241600000000, 0.1025810400000000 ] - [ -0.0212177400000000, -0.0129857100000000, 0.1025317600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007237200000000, -0.0029590300000000, 0.0000000000000000 ] - [ 0.0108691000000000, -0.0035511900000000, 0.0000000000000000 ] - [ 0.0056411200000000, -0.0023068600000000, 0.0000000000000000 ] - [ 0.0055750100000000, -0.0023314000000000, 0.0000000000000000 ] - [ 0.0020945000000000, -0.0043075200000000, 0.0000986400000000 ] - [ 0.0021151900000000, -0.0045257400000000, 0.0000672700000000 ] - [ 0.0020945000000000, -0.0043075200000000, -0.0000986400000000 ] - [ 0.0021151900000000, -0.0045257400000000, -0.0000672700000000 ] - [ -0.0067152200000000, 0.0007212700000000, 0.0035948000000000 ] - [ -0.0054230400000000, 0.0013254800000000, -0.0000064800000000 ] - [ -0.0067152200000000, 0.0007212700000000, -0.0035948000000000 ] - [ -0.0054230400000000, 0.0013254800000000, 0.0000064800000000 ] - [ 0.0057170200000000, 0.0022459300000000, -0.0000155900000000 ] - [ 0.0054555700000000, 0.0022290300000000, 0.0000111800000000 ] - [ 0.0057170200000000, 0.0022459300000000, 0.0000155900000000 ] - [ 0.0054555700000000, 0.0022290300000000, -0.0000111800000000 ] - [ -0.0018181000000000, 0.0052069900000000, 0.0000000000000000 ] - [ -0.0029545000000000, 0.0068007300000000, 0.0000000000000000 ] - [ -0.0020410300000000, 0.0049502000000000, 0.0000000000000000 ] - [ -0.0022933200000000, 0.0050180300000000, 0.0000000000000000 ] - [ -0.0015834800000000, -0.0050276900000000, -0.0003964000000000 ] - [ -0.0028460500000000, -0.0054553700000000, -0.0018393200000000 ] - [ -0.0015834800000000, -0.0050276900000000, 0.0003964000000000 ] - [ -0.0028460500000000, -0.0054553700000000, 0.0018393200000000 ] - [ -0.0056008500000000, -0.0012189400000000, 0.0000000000000000 ] - [ -0.0055710700000000, -0.0014590400000000, 0.0000000000000000 ] - [ -0.0055758400000000, -0.0014204100000000, 0.0000000000000000 ] - [ -0.0055641900000000, -0.0015384800000000, 0.0000000000000000 ] - [ 0.0028388200000000, 0.0085922600000000, 0.0000000000000000 ] - [ 0.0020052900000000, 0.0048231800000000, 0.0000000000000000 ] - [ 0.0020755800000000, 0.0047926800000000, 0.0000000000000000 ] - [ 0.0021667500000000, 0.0047830500000000, 0.0000000000000000 ] - [ 0.0057940700000000, -0.2064289100000000, 0.0000000000000000 ] - [ -0.0212304600000000, -0.0083497200000000, 0.0000000000000000 ] - [ -0.0218611700000000, -0.0087084800000000, 0.0000000000000000 ] - [ -0.0209085600000000, -0.0068198700000000, 0.0000000000000000 ] - [ -0.0211042700000000, 0.0069908000000000, -0.0008840400000000 ] - [ -0.0206936300000000, 0.0064938700000000, -0.0002081500000000 ] - [ -0.0211042700000000, 0.0069908000000000, 0.0008840400000000 ] - [ -0.0206936300000000, 0.0064938700000000, 0.0002081500000000 ] - [ 0.0200009700000000, 0.0046228800000000, 0.0013596900000000 ] - [ 0.0220503400000000, 0.0062637100000000, 0.0010553200000000 ] - [ 0.0200009700000000, 0.0046228800000000, -0.0013596900000000 ] - [ 0.0220503400000000, 0.0062637100000000, -0.0010553200000000 ] - [ 0.0204790500000000, -0.0047703600000000, 0.0000000000000000 ] - [ 0.0209854000000000, -0.0046518100000000, 0.0000000000000000 ] - [ 0.0206268900000000, -0.0050211000000000, 0.0000000000000000 ] - [ 0.0205692800000000, -0.0049133800000000, 0.0000000000000000 ] - [ -0.0011299600000000, 0.0043160500000000, -0.0046823300000000 ] - [ -0.0039848900000000, 0.0001484200000000, -0.0001213900000000 ] - [ -0.0039756700000000, 0.0002945700000000, 0.0002060100000000 ] - [ -0.0039571300000000, -0.0000294400000000, 0.0000014600000000 ] - [ 0.0043756600000000, 0.0004128800000000, -0.0001448200000000 ] - [ 0.0038788400000000, 0.0001797300000000, -0.0000528100000000 ] - [ 0.0040434200000000, 0.0000824500000000, -0.0000123000000000 ] - [ 0.0039777800000000, 0.0000820300000000, 0.0000455400000000 ] - [ -0.0011299600000000, 0.0043160500000000, 0.0046823300000000 ] - [ -0.0039848900000000, 0.0001484200000000, 0.0001213900000000 ] - [ -0.0039756700000000, 0.0002945700000000, -0.0002060100000000 ] - [ -0.0039571300000000, -0.0000294400000000, -0.0000014600000000 ] - [ 0.0043756600000000, 0.0004128800000000, 0.0001448200000000 ] - [ 0.0038788400000000, 0.0001797300000000, 0.0000528100000000 ] - [ 0.0040434200000000, 0.0000824500000000, 0.0000123000000000 ] - [ 0.0039777800000000, 0.0000820300000000, -0.0000455400000000 ] - [ 0.0208176500000000, -0.0125854400000000, -0.1040615300000000 ] - [ 0.0213173100000000, -0.0134399800000000, -0.1028025200000000 ] - [ 0.0212493100000000, -0.0135415300000000, -0.1024730900000000 ] - [ 0.0212480600000000, -0.0133923900000000, -0.1025899700000000 ] - [ -0.0072001000000000, 0.0072186100000000, 0.0001726600000000 ] - [ -0.0073581300000000, 0.0077380700000000, 0.0000323600000000 ] - [ -0.0072001000000000, 0.0072186100000000, -0.0001726600000000 ] - [ -0.0073581300000000, 0.0077380700000000, -0.0000323600000000 ] - [ -0.0212373700000000, 0.0128153900000000, -0.1025570000000000 ] - [ -0.0212106700000000, 0.0129705700000000, -0.1026151500000000 ] - [ -0.0212015900000000, 0.0130737600000000, -0.1026062800000000 ] - [ -0.0211730100000000, 0.0130054100000000, -0.1026042900000000 ] - [ -0.0094190100000000, 0.0089059300000000, 0.0000558000000000 ] - [ -0.0091435900000000, 0.0086191000000000, 0.0003968200000000 ] - [ -0.0094190100000000, 0.0089059300000000, -0.0000558000000000 ] - [ -0.0091435900000000, 0.0086191000000000, -0.0003968200000000 ] - [ 0.0208176500000000, -0.0125854400000000, 0.1040615300000000 ] - [ 0.0213173100000000, -0.0134399800000000, 0.1028025200000000 ] - [ 0.0212493100000000, -0.0135415300000000, 0.1024730900000000 ] - [ 0.0212480600000000, -0.0133923900000000, 0.1025899700000000 ] - [ 0.0216932600000000, 0.0140956700000000, 0.1028983000000000 ] - [ 0.0213409100000000, 0.0135787000000000, 0.1027700500000000 ] - [ 0.0288104500000000, 0.0258810700000000, 0.1150551100000000 ] - [ 0.0220154400000000, 0.0138099800000000, 0.1025289300000000 ] - [ 0.0078763900000000, 0.0094435900000000, -0.0005195500000000 ] - [ 0.0062391400000000, 0.0086028700000000, -0.0013516600000000 ] - [ 0.0078763900000000, 0.0094435900000000, 0.0005195500000000 ] - [ 0.0062391400000000, 0.0086028700000000, 0.0013516600000000 ] - [ 0.0087204900000000, 0.0087697400000000, -0.0008797700000000 ] - [ 0.0095588300000000, 0.0094250500000000, -0.0003247900000000 ] - [ 0.0087204900000000, 0.0087697400000000, 0.0008797700000000 ] - [ 0.0095588300000000, 0.0094250500000000, 0.0003247900000000 ] - [ 0.0074276000000000, -0.0092470000000000, 0.0000000000000000 ] - [ 0.0074217000000000, -0.0093739400000000, 0.0000000000000000 ] - [ 0.0073955800000000, -0.0089661300000000, 0.0000000000000000 ] - [ 0.0074902700000000, -0.0090494400000000, 0.0000000000000000 ] - [ -0.0212015900000000, 0.0130737600000000, 0.1026062800000000 ] - [ -0.0211730100000000, 0.0130054100000000, 0.1026042900000000 ] - [ -0.0212373700000000, 0.0128153900000000, 0.1025570000000000 ] - [ -0.0212106700000000, 0.0129705700000000, 0.1026151500000000 ] - [ 0.0288104500000000, 0.0258810700000000, -0.1150551100000000 ] - [ 0.0220154400000000, 0.0138099800000000, -0.1025289300000000 ] - [ 0.0216932600000000, 0.0140956700000000, -0.1028983000000000 ] - [ 0.0213409100000000, 0.0135787000000000, -0.1027700500000000 ] - [ -0.0208659700000000, -0.0136443300000000, -0.1019288000000000 ] - [ -0.0217491500000000, -0.0135934100000000, -0.1025056800000000 ] - [ -0.0211913100000000, -0.0132227900000000, -0.1029593000000000 ] - [ -0.0215063400000000, -0.0133685600000000, -0.1029594100000000 ] - [ 0.0089940400000000, -0.0099979000000000, 0.0000000000000000 ] - [ 0.0092778800000000, -0.0095525100000000, 0.0000000000000000 ] - [ 0.0092593700000000, -0.0095635800000000, 0.0000000000000000 ] - [ 0.0092140100000000, -0.0094867000000000, 0.0000000000000000 ] - [ -0.0052241100000000, 0.1195140500000000, 0.0000000000000000 ] - [ -0.0072152200000000, -0.0068740700000000, 0.0000000000000000 ] - [ -0.0072767400000000, -0.0067675700000000, 0.0000000000000000 ] - [ -0.0073465900000000, -0.0075561700000000, 0.0000000000000000 ] - [ -0.0093804600000000, -0.0081669900000000, 0.0000000000000000 ] - [ -0.0565622900000000, 0.0275694700000000, 0.0000000000000000 ] - [ -0.0093764400000000, -0.0088385300000000, 0.0000000000000000 ] - [ -0.0088834000000000, -0.0086179600000000, 0.0000000000000000 ] - [ -0.0208659700000000, -0.0136443300000000, 0.1019288000000000 ] - [ -0.0217491500000000, -0.0135934100000000, 0.1025056800000000 ] - [ -0.0211913100000000, -0.0132227900000000, 0.1029593000000000 ] - [ -0.0215063400000000, -0.0133685600000000, 0.1029594100000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0104234300000000, -0.0006826300000000, 0.0000000000000000 ] - [ 0.0003223600000000, -0.0000819500000000, 0.0000000000000000 ] - [ 0.0055285500000000, -0.0013217700000000, 0.0000000000000000 ] - [ 0.0055928200000000, -0.0012970000000000, 0.0000000000000000 ] - [ 0.0021924800000000, -0.0053406600000000, -0.0000987200000000 ] - [ 0.0021719100000000, -0.0051226500000000, -0.0000671200000000 ] - [ 0.0021924800000000, -0.0053406600000000, 0.0000987200000000 ] - [ 0.0021719100000000, -0.0051226500000000, 0.0000671200000000 ] - [ -0.0044582400000000, 0.0029007500000000, -0.0035740100000000 ] - [ -0.0057443100000000, 0.0022994000000000, 0.0000067500000000 ] - [ -0.0044582400000000, 0.0029007500000000, 0.0035740100000000 ] - [ -0.0057443100000000, 0.0022994000000000, -0.0000067500000000 ] - [ 0.0054511700000000, 0.0013808600000000, 0.0000159700000000 ] - [ 0.0057132400000000, 0.0013979700000000, -0.0000111900000000 ] - [ 0.0054511700000000, 0.0013808600000000, -0.0000159700000000 ] - [ 0.0057132400000000, 0.0013979700000000, 0.0000111900000000 ] - [ -0.0024714500000000, 0.0044428100000000, 0.0000000000000000 ] - [ -0.0013230300000000, 0.0028442900000000, 0.0000000000000000 ] - [ -0.0022460900000000, 0.0046998100000000, 0.0000000000000000 ] - [ -0.0019939300000000, 0.0046327000000000, 0.0000000000000000 ] - [ -0.0026979600000000, -0.0046191700000000, 0.0003938100000000 ] - [ -0.0014446300000000, -0.0041887400000000, 0.0018359400000000 ] - [ -0.0026979600000000, -0.0046191700000000, -0.0003938100000000 ] - [ -0.0014446300000000, -0.0041887400000000, -0.0018359400000000 ] - [ -0.0055675400000000, -0.0024078100000000, 0.0000000000000000 ] - [ -0.0055974800000000, -0.0021662600000000, 0.0000000000000000 ] - [ -0.0055927600000000, -0.0022053000000000, 0.0000000000000000 ] - [ -0.0056042200000000, -0.0020870300000000, 0.0000000000000000 ] - [ 0.0014459800000000, 0.0010630700000000, 0.0000000000000000 ] - [ 0.0022815600000000, 0.0048259600000000, 0.0000000000000000 ] - [ 0.0022110500000000, 0.0048555000000000, 0.0000000000000000 ] - [ 0.0021205600000000, 0.0048656200000000, 0.0000000000000000 ] - [ -0.0484792300000000, 0.1883405500000000, 0.0000000000000000 ] - [ -0.0203903100000000, -0.0031964300000000, 0.0000000000000000 ] - [ -0.0197730400000000, -0.0028320900000000, 0.0000000000000000 ] - [ -0.0207130300000000, -0.0047155400000000, 0.0000000000000000 ] - [ -0.0205155700000000, 0.0045368900000000, 0.0008903800000000 ] - [ -0.0209299200000000, 0.0050394500000000, 0.0002068000000000 ] - [ -0.0205155700000000, 0.0045368900000000, -0.0008903800000000 ] - [ -0.0209299200000000, 0.0050394500000000, -0.0002068000000000 ] - [ 0.0216184300000000, 0.0069076400000000, -0.0013563600000000 ] - [ 0.0195735900000000, 0.0052751100000000, -0.0010538700000000 ] - [ 0.0216184300000000, 0.0069076400000000, 0.0013563600000000 ] - [ 0.0195735900000000, 0.0052751100000000, 0.0010538700000000 ] - [ 0.0211428000000000, -0.0067598300000000, 0.0000000000000000 ] - [ 0.0206347400000000, -0.0068790500000000, 0.0000000000000000 ] - [ 0.0209950700000000, -0.0065088100000000, 0.0000000000000000 ] - [ 0.0210525000000000, -0.0066164800000000, 0.0000000000000000 ] - [ -0.0068269400000000, -0.0042901200000000, 0.0046501200000000 ] - [ -0.0039985800000000, -0.0001480600000000, 0.0001204100000000 ] - [ -0.0040060600000000, -0.0002948700000000, -0.0002060200000000 ] - [ -0.0040252500000000, 0.0000297100000000, -0.0000014900000000 ] - [ 0.0036078600000000, -0.0004116500000000, 0.0001442800000000 ] - [ 0.0041031900000000, -0.0001790700000000, 0.0000524300000000 ] - [ 0.0039390800000000, -0.0000823100000000, 0.0000123600000000 ] - [ 0.0040043500000000, -0.0000817300000000, -0.0000451700000000 ] - [ -0.0068269400000000, -0.0042901200000000, -0.0046501200000000 ] - [ -0.0039985800000000, -0.0001480600000000, -0.0001204100000000 ] - [ -0.0040060600000000, -0.0002948700000000, 0.0002060200000000 ] - [ -0.0040252500000000, 0.0000297100000000, 0.0000014900000000 ] - [ 0.0036078600000000, -0.0004116500000000, -0.0001442800000000 ] - [ 0.0041031900000000, -0.0001790700000000, -0.0000524300000000 ] - [ 0.0039390800000000, -0.0000823100000000, -0.0000123600000000 ] - [ 0.0040043500000000, -0.0000817300000000, 0.0000451700000000 ] - [ 0.0217075300000000, -0.0140291700000000, -0.1012765100000000 ] - [ 0.0212117500000000, -0.0131528000000000, -0.1025358800000000 ] - [ 0.0212793900000000, -0.0130508500000000, -0.1028665900000000 ] - [ 0.0212808200000000, -0.0132004700000000, -0.1027478900000000 ] - [ -0.0075260800000000, 0.0094335300000000, -0.0001733000000000 ] - [ -0.0073676700000000, 0.0089136900000000, -0.0000322000000000 ] - [ -0.0075260800000000, 0.0094335300000000, 0.0001733000000000 ] - [ -0.0073676700000000, 0.0089136900000000, 0.0000322000000000 ] - [ -0.0212913100000000, 0.0137766900000000, -0.1027803900000000 ] - [ -0.0213173000000000, 0.0136214400000000, -0.1027220800000000 ] - [ -0.0213267900000000, 0.0135186800000000, -0.1027313000000000 ] - [ -0.0213552900000000, 0.0135867000000000, -0.1027332200000000 ] - [ -0.0090642100000000, 0.0095131000000000, -0.0000553800000000 ] - [ -0.0093416400000000, 0.0098010500000000, -0.0003992200000000 ] - [ -0.0090642100000000, 0.0095131000000000, 0.0000553800000000 ] - [ -0.0093416400000000, 0.0098010500000000, 0.0003992200000000 ] - [ 0.0217075300000000, -0.0140291700000000, 0.1012765100000000 ] - [ 0.0212117500000000, -0.0131528000000000, 0.1025358800000000 ] - [ 0.0212793900000000, -0.0130508500000000, 0.1028665900000000 ] - [ 0.0212808200000000, -0.0132004700000000, 0.1027478900000000 ] - [ 0.0208399000000000, 0.0125015000000000, 0.1024298800000000 ] - [ 0.0211876200000000, 0.0130150100000000, 0.1025676600000000 ] - [ 0.0136945700000000, 0.0009280000000000, 0.0902364900000000 ] - [ 0.0205124800000000, 0.0127871200000000, 0.1028079900000000 ] - [ 0.0068538800000000, 0.0072107400000000, 0.0005163400000000 ] - [ 0.0084798300000000, 0.0080481600000000, 0.0013408600000000 ] - [ 0.0068538800000000, 0.0072107400000000, -0.0005163400000000 ] - [ 0.0084798300000000, 0.0080481600000000, -0.0013408600000000 ] - [ 0.0097625200000000, 0.0096476700000000, 0.0008786100000000 ] - [ 0.0089240100000000, 0.0089963100000000, 0.0003244900000000 ] - [ 0.0097625200000000, 0.0096476700000000, -0.0008786100000000 ] - [ 0.0089240100000000, 0.0089963100000000, -0.0003244900000000 ] - [ 0.0072988500000000, -0.0074070500000000, 0.0000000000000000 ] - [ 0.0073046700000000, -0.0072785200000000, 0.0000000000000000 ] - [ 0.0073308000000000, -0.0076878400000000, 0.0000000000000000 ] - [ 0.0072359000000000, -0.0076045700000000, 0.0000000000000000 ] - [ -0.0213267900000000, 0.0135186800000000, 0.1027313000000000 ] - [ -0.0213552900000000, 0.0135867000000000, 0.1027332200000000 ] - [ -0.0212913100000000, 0.0137766900000000, 0.1027803900000000 ] - [ -0.0213173000000000, 0.0136214400000000, 0.1027220800000000 ] - [ 0.0136945700000000, 0.0009280000000000, -0.0902364900000000 ] - [ 0.0205124800000000, 0.0127871200000000, -0.1028079900000000 ] - [ 0.0208399000000000, 0.0125015000000000, -0.1024298800000000 ] - [ 0.0211876200000000, 0.0130150100000000, -0.1025676600000000 ] - [ -0.0216575600000000, -0.0129546500000000, -0.1034062100000000 ] - [ -0.0207803100000000, -0.0130014500000000, -0.1028317300000000 ] - [ -0.0213366300000000, -0.0133694500000000, -0.1023787500000000 ] - [ -0.0210226500000000, -0.0132249600000000, -0.1023790800000000 ] - [ 0.0094904700000000, -0.0084213500000000, 0.0000000000000000 ] - [ 0.0092060500000000, -0.0088680000000000, 0.0000000000000000 ] - [ 0.0092248200000000, -0.0088567300000000, 0.0000000000000000 ] - [ 0.0092695100000000, -0.0089340500000000, 0.0000000000000000 ] - [ -0.0094220700000000, -0.1299812500000000, 0.0000000000000000 ] - [ -0.0075120100000000, -0.0097726200000000, 0.0000000000000000 ] - [ -0.0074467600000000, -0.0098747100000000, 0.0000000000000000 ] - [ -0.0073797300000000, -0.0090940200000000, 0.0000000000000000 ] - [ -0.0091054400000000, -0.0102470800000000, 0.0000000000000000 ] - [ 0.0390602100000000, -0.0460505000000000, 0.0000000000000000 ] - [ -0.0091088700000000, -0.0095801100000000, 0.0000000000000000 ] - [ -0.0095951900000000, -0.0098025900000000, 0.0000000000000000 ] - [ -0.0216575600000000, -0.0129546500000000, 0.1034062100000000 ] - [ -0.0207803100000000, -0.0130014500000000, 0.1028317300000000 ] - [ -0.0213366300000000, -0.0133694500000000, 0.1023787500000000 ] - [ -0.0210226500000000, -0.0132249600000000, 0.1023790800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0055924700000000, -0.0018141300000000, -0.0023560100000000 ] - [ 0.0055757600000000, -0.0018176000000000, -0.0007479000000000 ] - [ 0.0055845300000000, -0.0018132800000000, 0.0004440400000000 ] - [ 0.0055839800000000, -0.0018134200000000, 0.0002484500000000 ] - [ 0.0021825900000000, -0.0050046300000000, -0.0000116400000000 ] - [ 0.0021434300000000, -0.0048190400000000, -0.0000034800000000 ] - [ 0.0021045600000000, -0.0046451000000000, -0.0000112100000000 ] - [ 0.0021436800000000, -0.0048302200000000, -0.0000033600000000 ] - [ -0.0055399000000000, 0.0044477300000000, 0.0013969600000000 ] - [ -0.0056489100000000, 0.0017740400000000, -0.0000300200000000 ] - [ -0.0056349200000000, -0.0008046200000000, 0.0013817200000000 ] - [ -0.0055191300000000, 0.0018521500000000, -0.0000294600000000 ] - [ 0.0052723400000000, 0.0015001000000000, 0.0001409700000000 ] - [ 0.0058252700000000, 0.0016356600000000, -0.0000129600000000 ] - [ 0.0058950800000000, 0.0021254800000000, 0.0001402500000000 ] - [ 0.0053441500000000, 0.0019903400000000, -0.0000126100000000 ] - [ -0.0021445600000000, 0.0048242600000000, -0.0008599700000000 ] - [ -0.0021423700000000, 0.0048270200000000, -0.0009903900000000 ] - [ -0.0021436200000000, 0.0048245900000000, 0.0003893800000000 ] - [ -0.0021434900000000, 0.0048248100000000, 0.0006400500000000 ] - [ -0.0038993700000000, -0.0049517800000000, 0.0008402000000000 ] - [ 0.0005310200000000, -0.0057201200000000, 0.0019603000000000 ] - [ -0.0003852800000000, -0.0046967600000000, 0.0008382000000000 ] - [ -0.0047957600000000, -0.0039411600000000, 0.0019352900000000 ] - [ -0.0055837200000000, -0.0018149400000000, -0.0008622700000000 ] - [ -0.0055844100000000, -0.0018131200000000, -0.0001121700000000 ] - [ -0.0055843900000000, -0.0018133000000000, 0.0004867700000000 ] - [ -0.0055842000000000, -0.0018131600000000, 0.0001291900000000 ] - [ 0.0021426400000000, 0.0048214600000000, 0.0002751000000000 ] - [ 0.0021436200000000, 0.0048242900000000, -0.0001280000000000 ] - [ 0.0021433900000000, 0.0048240900000000, 0.0001212300000000 ] - [ 0.0021436500000000, 0.0048243800000000, 0.0001526000000000 ] - [ -0.0187285200000000, -0.0048395000000000, -0.1650043800000000 ] - [ -0.0208204800000000, -0.0057605300000000, 0.0010482700000000 ] - [ -0.0208140100000000, -0.0057674900000000, 0.0037662900000000 ] - [ -0.0208111400000000, -0.0057659500000000, 0.0005141700000000 ] - [ -0.0198103200000000, 0.0048770000000000, 0.0034464000000000 ] - [ -0.0215277300000000, 0.0055583900000000, -0.0002317600000000 ] - [ -0.0218063000000000, 0.0066513400000000, 0.0034289100000000 ] - [ -0.0200951100000000, 0.0059733900000000, -0.0002301800000000 ] - [ 0.0211636300000000, 0.0071254800000000, -0.0003898500000000 ] - [ 0.0206891200000000, 0.0068242200000000, -0.0002145900000000 ] - [ 0.0204579200000000, 0.0044092100000000, -0.0003875400000000 ] - [ 0.0209313800000000, 0.0047152600000000, -0.0002107000000000 ] - [ 0.0208114500000000, -0.0057669600000000, -0.0001825100000000 ] - [ 0.0208105900000000, -0.0057661300000000, -0.0002374600000000 ] - [ 0.0208111600000000, -0.0057660200000000, 0.0003269700000000 ] - [ 0.0208112900000000, -0.0057662200000000, 0.0002841500000000 ] - [ -0.0019750500000000, -0.0075677800000000, -0.0015272300000000 ] - [ -0.0039641000000000, -0.0000371500000000, 0.0000135600000000 ] - [ -0.0039308100000000, 0.0000911100000000, 0.0000846900000000 ] - [ -0.0039656000000000, -0.0000016700000000, -0.0000227100000000 ] - [ 0.0039328900000000, -0.0000452200000000, 0.0000697400000000 ] - [ 0.0039713000000000, -0.0000104300000000, 0.0000645400000000 ] - [ 0.0040055400000000, -0.0000001500000000, -0.0000725400000000 ] - [ 0.0040324300000000, -0.0000042900000000, -0.0000831500000000 ] - [ -0.0059970000000000, 0.0075387800000000, -0.0015345900000000 ] - [ -0.0040200100000000, 0.0000384100000000, 0.0000141600000000 ] - [ -0.0040501700000000, -0.0000905500000000, 0.0000811400000000 ] - [ -0.0040170300000000, 0.0000017000000000, -0.0000228400000000 ] - [ 0.0040490400000000, 0.0000445200000000, 0.0000694300000000 ] - [ 0.0040111700000000, 0.0000098800000000, 0.0000638200000000 ] - [ 0.0039768800000000, -0.0000000300000000, -0.0000726500000000 ] - [ 0.0039495700000000, 0.0000042000000000, -0.0000837000000000 ] - [ 0.0223266200000000, -0.0160258100000000, -0.1034748100000000 ] - [ 0.0211505300000000, -0.0132803300000000, -0.1024737300000000 ] - [ 0.0215579600000000, -0.0133587300000000, -0.1035283900000000 ] - [ 0.0213648400000000, -0.0132729600000000, -0.1028006700000000 ] - [ -0.0076626100000000, 0.0095603000000000, -0.0007015900000000 ] - [ -0.0072449000000000, 0.0084710300000000, 0.0000330700000000 ] - [ -0.0070642600000000, 0.0070936500000000, -0.0006989700000000 ] - [ -0.0074810300000000, 0.0081820800000000, 0.0000328300000000 ] - [ -0.0212091800000000, 0.0133060600000000, -0.1025766300000000 ] - [ -0.0212449500000000, 0.0132786600000000, -0.1025889800000000 ] - [ -0.0213167700000000, 0.0133206100000000, -0.1027922700000000 ] - [ -0.0212909900000000, 0.0133247400000000, -0.1027519700000000 ] - [ -0.0086905000000000, 0.0094974500000000, 0.0000591500000000 ] - [ -0.0100260300000000, 0.0093872700000000, -0.0005691000000000 ] - [ -0.0097927700000000, 0.0089223500000000, 0.0000592400000000 ] - [ -0.0084586300000000, 0.0090343600000000, -0.0005681700000000 ] - [ 0.0201928200000000, -0.0105545200000000, 0.1018457100000000 ] - [ 0.0213786200000000, -0.0133127100000000, 0.1028649600000000 ] - [ 0.0209707700000000, -0.0132347100000000, 0.1018086500000000 ] - [ 0.0211636100000000, -0.0133198000000000, 0.1025369900000000 ] - [ 0.0203320500000000, 0.0127094800000000, 0.1015128100000000 ] - [ 0.0212631200000000, 0.0132702100000000, 0.1023963700000000 ] - [ 0.0593005600000000, 0.0226394700000000, 0.1699299400000000 ] - [ 0.0211127100000000, 0.0131068900000000, 0.1029654900000000 ] - [ 0.0075404300000000, 0.0071404400000000, -0.0000604200000000 ] - [ 0.0069521900000000, 0.0071198200000000, -0.0001639500000000 ] - [ 0.0071896800000000, 0.0095095600000000, -0.0000587200000000 ] - [ 0.0077695400000000, 0.0095233400000000, -0.0001640700000000 ] - [ 0.0092220800000000, 0.0090086800000000, 0.0001722400000000 ] - [ 0.0093052300000000, 0.0088485400000000, 0.0000789400000000 ] - [ 0.0092621100000000, 0.0094091200000000, 0.0001703600000000 ] - [ 0.0091778400000000, 0.0095719700000000, 0.0000782800000000 ] - [ 0.0073633900000000, -0.0083257400000000, 0.0002311300000000 ] - [ 0.0073629200000000, -0.0083264700000000, 0.0002190000000000 ] - [ 0.0073632000000000, -0.0083264900000000, -0.0001873600000000 ] - [ 0.0073628500000000, -0.0083263700000000, -0.0002322600000000 ] - [ -0.0212118400000000, 0.0132723400000000, 0.1025457300000000 ] - [ -0.0212376800000000, 0.0132679900000000, 0.1025861200000000 ] - [ -0.0213196900000000, 0.0132874600000000, 0.1027615300000000 ] - [ -0.0212834800000000, 0.0133141900000000, 0.1027489600000000 ] - [ -0.0186604500000000, 0.0031817500000000, -0.0330892900000000 ] - [ 0.0214184600000000, 0.0134852400000000, -0.1023702400000000 ] - [ 0.0222070500000000, 0.0138875600000000, -0.1038083100000000 ] - [ 0.0212656200000000, 0.0133225700000000, -0.1029411000000000 ] - [ -0.0210827500000000, -0.0132015500000000, -0.1023764500000000 ] - [ -0.0212212600000000, -0.0131526900000000, -0.1025737300000000 ] - [ -0.0213476900000000, -0.0135544000000000, -0.1027577300000000 ] - [ -0.0213374700000000, -0.0135456100000000, -0.1027562200000000 ] - [ 0.0092424400000000, -0.0092089100000000, 0.0001396900000000 ] - [ 0.0092422200000000, -0.0092096100000000, 0.0000772600000000 ] - [ 0.0092423300000000, -0.0092096000000000, -0.0001595300000000 ] - [ 0.0092420000000000, -0.0092100200000000, -0.0001039100000000 ] - [ -0.0073765400000000, -0.0085530400000000, 0.0121807400000000 ] - [ -0.0073619300000000, -0.0083273100000000, 0.0000361000000000 ] - [ -0.0073618500000000, -0.0083226400000000, -0.0008457900000000 ] - [ -0.0073630100000000, -0.0083264700000000, -0.0001999500000000 ] - [ -0.0092251300000000, -0.0092145100000000, 0.0000988500000000 ] - [ -0.0094675400000000, -0.0091146800000000, 0.0126359300000000 ] - [ -0.0092425700000000, -0.0092099000000000, -0.0003904500000000 ] - [ -0.0092384400000000, -0.0092110400000000, -0.0010478900000000 ] - [ -0.0214457200000000, -0.0133918400000000, 0.1029630600000000 ] - [ -0.0213068400000000, -0.0134401300000000, 0.1027655600000000 ] - [ -0.0211803900000000, -0.0130386500000000, 0.1025795900000000 ] - [ -0.0211910600000000, -0.0130488000000000, 0.1025812500000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0054742200000000, -0.0016065400000000, -0.0003148000000000 ] - [ 0.0054324700000000, -0.0017700600000000, 0.0000087800000000 ] - [ 0.0056122300000000, -0.0018081200000000, 0.0000335800000000 ] - [ 0.0055637200000000, -0.0017949300000000, -0.0000084100000000 ] - [ 0.0021343000000000, -0.0046896000000000, 0.0000224500000000 ] - [ 0.0021233700000000, -0.0048347700000000, 0.0000160400000000 ] - [ 0.0021632200000000, -0.0048350800000000, -0.0000005700000000 ] - [ 0.0021252900000000, -0.0048379700000000, -0.0000144900000000 ] - [ -0.0052434900000000, 0.0017802500000000, -0.0000649300000000 ] - [ -0.0056644700000000, 0.0018349800000000, 0.0000056800000000 ] - [ -0.0055305600000000, 0.0018487500000000, 0.0001130800000000 ] - [ -0.0056077700000000, 0.0018376400000000, -0.0000080100000000 ] - [ 0.0054742200000000, 0.0016065400000000, 0.0003148000000000 ] - [ 0.0054324700000000, 0.0017700600000000, -0.0000087800000000 ] - [ 0.0056122300000000, 0.0018081200000000, -0.0000335800000000 ] - [ 0.0055637200000000, 0.0017949300000000, 0.0000084100000000 ] - [ -0.0022085700000000, 0.0048194800000000, -0.0000810200000000 ] - [ -0.0017895900000000, 0.0045821100000000, -0.0001300900000000 ] - [ -0.0021231700000000, 0.0048179000000000, 0.0000212700000000 ] - [ -0.0021587800000000, 0.0048122800000000, -0.0000037800000000 ] - [ -0.0022085700000000, -0.0048194800000000, 0.0000810200000000 ] - [ -0.0017895900000000, -0.0045821100000000, 0.0001300900000000 ] - [ -0.0021231700000000, -0.0048179000000000, -0.0000212700000000 ] - [ -0.0021587800000000, -0.0048122800000000, 0.0000037800000000 ] - [ -0.0052434900000000, -0.0017802500000000, 0.0000649300000000 ] - [ -0.0056644700000000, -0.0018349800000000, -0.0000056800000000 ] - [ -0.0055305600000000, -0.0018487500000000, -0.0001130800000000 ] - [ -0.0056077700000000, -0.0018376400000000, 0.0000080100000000 ] - [ 0.0021343000000000, 0.0046896000000000, -0.0000224500000000 ] - [ 0.0021233700000000, 0.0048347700000000, -0.0000160400000000 ] - [ 0.0021632200000000, 0.0048350800000000, 0.0000005700000000 ] - [ 0.0021252900000000, 0.0048379700000000, 0.0000144900000000 ] - [ -0.0208029000000000, -0.0029284500000000, 0.0020158800000000 ] - [ -0.0208833600000000, -0.0057575200000000, 0.0000274000000000 ] - [ -0.0207538700000000, -0.0057507200000000, 0.0000589900000000 ] - [ -0.0208405500000000, -0.0057320900000000, 0.0000259700000000 ] - [ -0.0208029000000000, 0.0029284500000000, -0.0020158800000000 ] - [ -0.0208833600000000, 0.0057575200000000, -0.0000274000000000 ] - [ -0.0207538700000000, 0.0057507200000000, -0.0000589900000000 ] - [ -0.0208405500000000, 0.0057320900000000, -0.0000259700000000 ] - [ 0.0209262500000000, 0.0061489000000000, -0.0000579500000000 ] - [ 0.0207744600000000, 0.0056529900000000, -0.0000200300000000 ] - [ 0.0208097500000000, 0.0058188600000000, 0.0000139100000000 ] - [ 0.0207545900000000, 0.0057528800000000, 0.0000415000000000 ] - [ 0.0209262500000000, -0.0061489000000000, 0.0000579500000000 ] - [ 0.0207744600000000, -0.0056529900000000, 0.0000200300000000 ] - [ 0.0208097500000000, -0.0058188600000000, -0.0000139100000000 ] - [ 0.0207545900000000, -0.0057528800000000, -0.0000415000000000 ] - [ -0.0278337100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0039555300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0039172100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0039890700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0039557100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0040119400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0039825300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0039987100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0040252400000000, 0.0000085400000000, -0.0003603200000000 ] - [ -0.0039453600000000, 0.0000013500000000, 0.0000029500000000 ] - [ -0.0040252400000000, -0.0000085400000000, 0.0003603200000000 ] - [ -0.0039453600000000, -0.0000013500000000, -0.0000029500000000 ] - [ 0.0039504400000000, -0.0000074000000000, 0.0000163500000000 ] - [ 0.0040069100000000, -0.0000035800000000, -0.0000103000000000 ] - [ 0.0039504400000000, 0.0000074000000000, -0.0000163500000000 ] - [ 0.0040069100000000, 0.0000035800000000, 0.0000103000000000 ] - [ 0.0212304100000000, -0.0132556500000000, -0.1026720900000000 ] - [ 0.0212955100000000, -0.0132909400000000, -0.1026616500000000 ] - [ 0.0211919800000000, -0.0130611300000000, -0.1027354300000000 ] - [ 0.0213582200000000, -0.0132907700000000, -0.1027296900000000 ] - [ -0.0073362000000000, 0.0070009000000000, 0.0012037600000000 ] - [ -0.0072757400000000, 0.0084066500000000, -0.0000045200000000 ] - [ -0.0073909600000000, 0.0083769400000000, 0.0000074500000000 ] - [ -0.0073438200000000, 0.0083529400000000, 0.0000175600000000 ] - [ -0.0212989400000000, 0.0133453500000000, -0.1027011000000000 ] - [ -0.0212370000000000, 0.0132784600000000, -0.1026666700000000 ] - [ -0.0212659000000000, 0.0133008300000000, -0.1026665600000000 ] - [ -0.0212541200000000, 0.0132991300000000, -0.1026572000000000 ] - [ -0.0093964300000000, 0.0090274300000000, 0.0001016200000000 ] - [ -0.0094324400000000, 0.0090603400000000, -0.0000648900000000 ] - [ -0.0092213100000000, 0.0092289700000000, 0.0000463900000000 ] - [ -0.0092577000000000, 0.0092096200000000, -0.0000224100000000 ] - [ 0.0328135900000000, -0.0115267600000000, 0.1053327700000000 ] - [ 0.0213202300000000, -0.0132828100000000, 0.1026793100000000 ] - [ 0.0212543900000000, -0.0133279100000000, 0.1026571000000000 ] - [ 0.0212738400000000, -0.0132868000000000, 0.1026779700000000 ] - [ 0.0212304100000000, 0.0132556500000000, 0.1026720900000000 ] - [ 0.0212955100000000, 0.0132909400000000, 0.1026616500000000 ] - [ 0.0211919800000000, 0.0130611300000000, 0.1027354300000000 ] - [ 0.0213582200000000, 0.0132907700000000, 0.1027296900000000 ] - [ 0.0074029400000000, 0.0079423800000000, -0.0001028800000000 ] - [ 0.0074386000000000, 0.0084232700000000, 0.0000431400000000 ] - [ 0.0073453400000000, 0.0082990200000000, 0.0000224200000000 ] - [ 0.0074016800000000, 0.0083134500000000, -0.0000383100000000 ] - [ 0.0092655600000000, 0.0092241200000000, 0.0000229700000000 ] - [ 0.0092871800000000, 0.0090970400000000, 0.0000095400000000 ] - [ 0.0092675000000000, 0.0092324600000000, -0.0000465000000000 ] - [ 0.0092389300000000, 0.0091999300000000, -0.0000023800000000 ] - [ 0.0074029400000000, -0.0079423800000000, 0.0001028800000000 ] - [ 0.0074386000000000, -0.0084232700000000, -0.0000431400000000 ] - [ 0.0073453400000000, -0.0082990200000000, -0.0000224200000000 ] - [ 0.0074016800000000, -0.0083134500000000, 0.0000383100000000 ] - [ -0.0212783600000000, 0.0132922200000000, 0.1026941200000000 ] - [ -0.0212440300000000, 0.0132941800000000, 0.1026706200000000 ] - [ -0.0213069900000000, 0.0133567200000000, 0.1026923100000000 ] - [ -0.0212461700000000, 0.0132771400000000, 0.1026547200000000 ] - [ 0.0328135900000000, 0.0115267600000000, -0.1053327700000000 ] - [ 0.0213202300000000, 0.0132828100000000, -0.1026793100000000 ] - [ 0.0212543900000000, 0.0133279100000000, -0.1026571000000000 ] - [ 0.0212738400000000, 0.0132868000000000, -0.1026779700000000 ] - [ -0.0212783600000000, -0.0132922200000000, -0.1026941200000000 ] - [ -0.0212440300000000, -0.0132941800000000, -0.1026706200000000 ] - [ -0.0213069900000000, -0.0133567200000000, -0.1026923100000000 ] - [ -0.0212461700000000, -0.0132771400000000, -0.1026547200000000 ] - [ 0.0092655600000000, -0.0092241200000000, -0.0000229700000000 ] - [ 0.0092871800000000, -0.0090970400000000, -0.0000095400000000 ] - [ 0.0092675000000000, -0.0092324600000000, 0.0000465000000000 ] - [ 0.0092389300000000, -0.0091999300000000, 0.0000023800000000 ] - [ -0.0073362000000000, -0.0070009000000000, -0.0012037600000000 ] - [ -0.0072757400000000, -0.0084066500000000, 0.0000045200000000 ] - [ -0.0073909600000000, -0.0083769400000000, -0.0000074500000000 ] - [ -0.0073438200000000, -0.0083529400000000, -0.0000175600000000 ] - [ -0.0093964300000000, -0.0090274300000000, -0.0001016200000000 ] - [ -0.0094324400000000, -0.0090603400000000, 0.0000648900000000 ] - [ -0.0092213100000000, -0.0092289700000000, -0.0000463900000000 ] - [ -0.0092577000000000, -0.0092096200000000, 0.0000224100000000 ] - [ -0.0212989400000000, -0.0133453500000000, 0.1027011000000000 ] - [ -0.0212370000000000, -0.0132784600000000, 0.1026666700000000 ] - [ -0.0212659000000000, -0.0133008300000000, 0.1026665600000000 ] - [ -0.0212541200000000, -0.0132991300000000, 0.1026572000000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0056959000000000, -0.0020183800000000, 0.0003158300000000 ] - [ 0.0057369600000000, -0.0018550700000000, -0.0000087200000000 ] - [ 0.0055563500000000, -0.0018182100000000, -0.0000341100000000 ] - [ 0.0056047000000000, -0.0018314500000000, 0.0000082400000000 ] - [ 0.0021529100000000, -0.0049596800000000, -0.0000226800000000 ] - [ 0.0021637200000000, -0.0048142200000000, -0.0000161700000000 ] - [ 0.0021238800000000, -0.0048137700000000, 0.0000007700000000 ] - [ 0.0021618400000000, -0.0048108600000000, 0.0000145900000000 ] - [ -0.0059268900000000, 0.0018452700000000, 0.0000629700000000 ] - [ -0.0055040200000000, 0.0017913400000000, -0.0000055600000000 ] - [ -0.0056379700000000, 0.0017781900000000, -0.0001135600000000 ] - [ -0.0055608700000000, 0.0017887300000000, 0.0000079300000000 ] - [ 0.0056959000000000, 0.0020183800000000, -0.0003158300000000 ] - [ 0.0057369600000000, 0.0018550700000000, 0.0000087200000000 ] - [ 0.0055563500000000, 0.0018182100000000, 0.0000341100000000 ] - [ 0.0056047000000000, 0.0018314500000000, -0.0000082400000000 ] - [ -0.0020838500000000, 0.0048263600000000, 0.0000780500000000 ] - [ -0.0024830200000000, 0.0050573800000000, 0.0001200400000000 ] - [ -0.0021644900000000, 0.0048311300000000, -0.0000209700000000 ] - [ -0.0021280700000000, 0.0048367000000000, 0.0000051800000000 ] - [ -0.0020838500000000, -0.0048263600000000, -0.0000780500000000 ] - [ -0.0024830200000000, -0.0050573800000000, -0.0001200400000000 ] - [ -0.0021644900000000, -0.0048311300000000, 0.0000209700000000 ] - [ -0.0021280700000000, -0.0048367000000000, -0.0000051800000000 ] - [ -0.0059268900000000, -0.0018452700000000, -0.0000629700000000 ] - [ -0.0055040200000000, -0.0017913400000000, 0.0000055600000000 ] - [ -0.0056379700000000, -0.0017781900000000, 0.0001135600000000 ] - [ -0.0055608700000000, -0.0017887300000000, -0.0000079300000000 ] - [ 0.0021529100000000, 0.0049596800000000, 0.0000226800000000 ] - [ 0.0021637200000000, 0.0048142200000000, 0.0000161700000000 ] - [ 0.0021238800000000, 0.0048137700000000, -0.0000007700000000 ] - [ 0.0021618400000000, 0.0048108600000000, -0.0000145900000000 ] - [ -0.0208798700000000, -0.0086267600000000, -0.0020057200000000 ] - [ -0.0207434400000000, -0.0057718800000000, -0.0000267200000000 ] - [ -0.0208668200000000, -0.0057805300000000, -0.0000588900000000 ] - [ -0.0207814500000000, -0.0057995500000000, -0.0000262700000000 ] - [ -0.0208798700000000, 0.0086267600000000, 0.0020057200000000 ] - [ -0.0207434400000000, 0.0057718800000000, 0.0000267200000000 ] - [ -0.0208668200000000, 0.0057805300000000, 0.0000588900000000 ] - [ -0.0207814500000000, 0.0057995500000000, 0.0000262700000000 ] - [ 0.0206965200000000, 0.0053819600000000, 0.0000573900000000 ] - [ 0.0208466700000000, 0.0058788300000000, 0.0000197200000000 ] - [ 0.0208124200000000, 0.0057129400000000, -0.0000141000000000 ] - [ 0.0208676000000000, 0.0057792000000000, -0.0000414200000000 ] - [ 0.0206965200000000, -0.0053819600000000, -0.0000573900000000 ] - [ 0.0208466700000000, -0.0058788300000000, -0.0000197200000000 ] - [ 0.0208124200000000, -0.0057129400000000, 0.0000141000000000 ] - [ 0.0208676000000000, -0.0057792000000000, 0.0000414200000000 ] - [ 0.0198703200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0040267400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0040650300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0039933400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0040272400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0039702600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0039995700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0039834100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0039576400000000, -0.0000071500000000, 0.0003603700000000 ] - [ -0.0040370200000000, -0.0000015600000000, -0.0000028100000000 ] - [ -0.0039576400000000, 0.0000071500000000, -0.0003603700000000 ] - [ -0.0040370200000000, 0.0000015600000000, 0.0000028100000000 ] - [ 0.0040316300000000, 0.0000075300000000, -0.0000164300000000 ] - [ 0.0039752400000000, 0.0000036000000000, 0.0000103000000000 ] - [ 0.0040316300000000, -0.0000075300000000, 0.0000164300000000 ] - [ 0.0039752400000000, -0.0000036000000000, -0.0000103000000000 ] - [ 0.0212955000000000, -0.0133294700000000, -0.1026583700000000 ] - [ 0.0212324000000000, -0.0133013600000000, -0.1026762500000000 ] - [ 0.0213365500000000, -0.0135216700000000, -0.1026032200000000 ] - [ 0.0211697100000000, -0.0133012900000000, -0.1026064600000000 ] - [ -0.0073806600000000, 0.0096488900000000, -0.0011970300000000 ] - [ -0.0074507100000000, 0.0082466200000000, 0.0000045100000000 ] - [ -0.0073354600000000, 0.0082774200000000, -0.0000080400000000 ] - [ -0.0073825200000000, 0.0083004000000000, -0.0000177900000000 ] - [ -0.0212299200000000, 0.0132466400000000, -0.1026367600000000 ] - [ -0.0212915400000000, 0.0133140300000000, -0.1026711700000000 ] - [ -0.0212629100000000, 0.0132915100000000, -0.1026715900000000 ] - [ -0.0212746500000000, 0.0132937400000000, -0.1026806100000000 ] - [ -0.0090781500000000, 0.0093972700000000, -0.0001050100000000 ] - [ -0.0090471500000000, 0.0093526800000000, 0.0000597500000000 ] - [ -0.0092638300000000, 0.0091908300000000, -0.0000469400000000 ] - [ -0.0092261500000000, 0.0092110000000000, 0.0000220100000000 ] - [ 0.0097439400000000, -0.0147606800000000, 0.1000091500000000 ] - [ 0.0212077000000000, -0.0133093400000000, 0.1026590100000000 ] - [ 0.0212742900000000, -0.0132648200000000, 0.1026811600000000 ] - [ 0.0212545300000000, -0.0133056000000000, 0.1026597200000000 ] - [ 0.0212955000000000, 0.0133294700000000, 0.1026583700000000 ] - [ 0.0212324000000000, 0.0133013600000000, 0.1026762500000000 ] - [ 0.0213365500000000, 0.0135216700000000, 0.1026032200000000 ] - [ 0.0211697100000000, 0.0133012900000000, 0.1026064600000000 ] - [ 0.0073223600000000, 0.0087107100000000, 0.0001027200000000 ] - [ 0.0072883000000000, 0.0082298000000000, -0.0000433200000000 ] - [ 0.0073808100000000, 0.0083541400000000, -0.0000224300000000 ] - [ 0.0073244300000000, 0.0083393700000000, 0.0000383000000000 ] - [ 0.0092195700000000, 0.0091967000000000, -0.0000229900000000 ] - [ 0.0091968700000000, 0.0093232400000000, -0.0000094600000000 ] - [ 0.0092167600000000, 0.0091873100000000, 0.0000465500000000 ] - [ 0.0092453500000000, 0.0092200900000000, 0.0000024000000000 ] - [ 0.0073223600000000, -0.0087107100000000, -0.0001027200000000 ] - [ 0.0072883000000000, -0.0082298000000000, 0.0000433200000000 ] - [ 0.0073808100000000, -0.0083541400000000, 0.0000224300000000 ] - [ 0.0073244300000000, -0.0083393700000000, -0.0000383000000000 ] - [ -0.0212503800000000, 0.0133003400000000, 0.1026432000000000 ] - [ -0.0212845100000000, 0.0132982400000000, 0.1026672400000000 ] - [ -0.0212219300000000, 0.0132352400000000, 0.1026451100000000 ] - [ -0.0212823400000000, 0.0133152600000000, 0.1026826100000000 ] - [ 0.0097439400000000, 0.0147606800000000, -0.1000091500000000 ] - [ 0.0212077000000000, 0.0133093400000000, -0.1026590100000000 ] - [ 0.0212742900000000, 0.0132648200000000, -0.1026811600000000 ] - [ 0.0212545300000000, 0.0133056000000000, -0.1026597200000000 ] - [ -0.0212503800000000, -0.0133003400000000, -0.1026432000000000 ] - [ -0.0212845100000000, -0.0132982400000000, -0.1026672400000000 ] - [ -0.0212219300000000, -0.0132352400000000, -0.1026451100000000 ] - [ -0.0212823400000000, -0.0133152600000000, -0.1026826100000000 ] - [ 0.0092195700000000, -0.0091967000000000, 0.0000229900000000 ] - [ 0.0091968700000000, -0.0093232400000000, 0.0000094600000000 ] - [ 0.0092167600000000, -0.0091873100000000, -0.0000465500000000 ] - [ 0.0092453500000000, -0.0092200900000000, -0.0000024000000000 ] - [ -0.0073806600000000, -0.0096488900000000, 0.0011970300000000 ] - [ -0.0074507100000000, -0.0082466200000000, -0.0000045100000000 ] - [ -0.0073354600000000, -0.0082774200000000, 0.0000080400000000 ] - [ -0.0073825200000000, -0.0083004000000000, 0.0000177900000000 ] - [ -0.0090781500000000, -0.0093972700000000, 0.0001050100000000 ] - [ -0.0090471500000000, -0.0093526800000000, -0.0000597500000000 ] - [ -0.0092638300000000, -0.0091908300000000, 0.0000469400000000 ] - [ -0.0092261500000000, -0.0092110000000000, -0.0000220100000000 ] - [ -0.0212299200000000, -0.0132466400000000, 0.1026367600000000 ] - [ -0.0212915400000000, -0.0133140300000000, 0.1026711700000000 ] - [ -0.0212629100000000, -0.0132915100000000, 0.1026715900000000 ] - [ -0.0212746500000000, -0.0132937400000000, 0.1026806100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0053252300000000, -0.0014741200000000, -0.0003136500000000 ] - [ 0.0056541300000000, -0.0017740400000000, -0.0000220600000000 ] - [ 0.0055780100000000, -0.0018076800000000, 0.0000442800000000 ] - [ 0.0055967700000000, -0.0018025200000000, 0.0000172300000000 ] - [ 0.0021334700000000, -0.0047330700000000, -0.0000173400000000 ] - [ 0.0021482800000000, -0.0047675700000000, -0.0000190800000000 ] - [ 0.0021372800000000, -0.0047960100000000, 0.0000212200000000 ] - [ 0.0021472200000000, -0.0047977800000000, 0.0000196900000000 ] - [ -0.0054302800000000, 0.0023579600000000, 0.0003469800000000 ] - [ -0.0056162100000000, 0.0018116500000000, 0.0000097200000000 ] - [ -0.0055912300000000, 0.0018310700000000, -0.0000574700000000 ] - [ -0.0055878200000000, 0.0018257500000000, -0.0000113700000000 ] - [ 0.0058517200000000, 0.0021512500000000, -0.0003167500000000 ] - [ 0.0055090900000000, 0.0018526400000000, -0.0000220100000000 ] - [ 0.0055894900000000, 0.0018161000000000, 0.0000441500000000 ] - [ 0.0055723100000000, 0.0018219700000000, 0.0000173700000000 ] - [ -0.0017421700000000, 0.0046744700000000, 0.0002368700000000 ] - [ -0.0027857300000000, 0.0045806400000000, 0.0004207400000000 ] - [ -0.0021266200000000, 0.0047864400000000, -0.0000398300000000 ] - [ -0.0021648300000000, 0.0047814300000000, -0.0000412300000000 ] - [ -0.0025618500000000, -0.0049626500000000, 0.0002454500000000 ] - [ -0.0014767700000000, -0.0050528700000000, 0.0004312600000000 ] - [ -0.0021615000000000, -0.0048604500000000, -0.0000403900000000 ] - [ -0.0021200700000000, -0.0048646800000000, -0.0000388000000000 ] - [ -0.0057389800000000, -0.0012653700000000, 0.0003569600000000 ] - [ -0.0055526100000000, -0.0018162000000000, 0.0000097500000000 ] - [ -0.0055765300000000, -0.0017967000000000, -0.0000618200000000 ] - [ -0.0055810400000000, -0.0018016300000000, -0.0000114900000000 ] - [ 0.0021526800000000, 0.0049122300000000, -0.0000174400000000 ] - [ 0.0021389700000000, 0.0048821600000000, -0.0000188900000000 ] - [ 0.0021499000000000, 0.0048541900000000, 0.0000209000000000 ] - [ 0.0021397200000000, 0.0048518600000000, 0.0000194800000000 ] - [ -0.0160133300000000, -0.0014009100000000, -0.0075605300000000 ] - [ -0.0211322300000000, -0.0056143700000000, -0.0000377000000000 ] - [ -0.0207547100000000, -0.0054660900000000, 0.0000961700000000 ] - [ -0.0208348000000000, -0.0057914600000000, -0.0000014700000000 ] - [ -0.0255867700000000, 0.0100088800000000, -0.0075471800000000 ] - [ -0.0205041500000000, 0.0059113700000000, -0.0000373700000000 ] - [ -0.0208601600000000, 0.0060553700000000, 0.0000847900000000 ] - [ -0.0207902300000000, 0.0057359300000000, -0.0000016800000000 ] - [ 0.0208759500000000, 0.0061791400000000, -0.0000451700000000 ] - [ 0.0209005200000000, 0.0059453300000000, -0.0000104400000000 ] - [ 0.0208088600000000, 0.0058497400000000, 0.0000003600000000 ] - [ 0.0208309000000000, 0.0058468200000000, -0.0000032800000000 ] - [ 0.0207473300000000, -0.0053531400000000, -0.0000438700000000 ] - [ 0.0207197000000000, -0.0055864700000000, -0.0000092200000000 ] - [ 0.0208143500000000, -0.0056838600000000, -0.0000015000000000 ] - [ 0.0207902900000000, -0.0056854000000000, -0.0000047700000000 ] - [ -0.0040792000000000, -0.2066668100000000, -0.0078299200000000 ] - [ -0.0039911200000000, -0.0000217800000000, 0.0000124400000000 ] - [ -0.0039910200000000, 0.0003504100000000, -0.0001113900000000 ] - [ -0.0039911800000000, -0.0000158600000000, -0.0000002900000000 ] - [ 0.0039911300000000, 0.0000529400000000, 0.0000095300000000 ] - [ 0.0039913500000000, 0.0000184400000000, 0.0000089800000000 ] - [ 0.0039911200000000, 0.0000113000000000, 0.0000047200000000 ] - [ 0.0039912000000000, 0.0000104800000000, 0.0000049800000000 ] - [ -0.0039832900000000, -0.0018011100000000, -0.0008235200000000 ] - [ -0.0039895800000000, -0.0000227600000000, -0.0000041100000000 ] - [ -0.0039990100000000, -0.0017949900000000, -0.0007779900000000 ] - [ -0.0039925200000000, -0.0000228700000000, -0.0000043000000000 ] - [ 0.0039983500000000, 0.0000294400000000, -0.0000106000000000 ] - [ 0.0039948800000000, 0.0000168100000000, -0.0000078600000000 ] - [ 0.0039834200000000, 0.0000298100000000, -0.0000103000000000 ] - [ 0.0039877000000000, 0.0000169800000000, -0.0000075800000000 ] - [ 0.0211156300000000, -0.0128832000000000, -0.1020985700000000 ] - [ 0.0212563900000000, -0.0132727200000000, -0.1026741200000000 ] - [ 0.0212953500000000, -0.0125888600000000, -0.1024648600000000 ] - [ 0.0212463400000000, -0.0132978200000000, -0.1025893900000000 ] - [ -0.0072115900000000, 0.0088193200000000, 0.0003431900000000 ] - [ -0.0074120300000000, 0.0083407700000000, 0.0000211300000000 ] - [ -0.0074006300000000, 0.0084297100000000, -0.0000043000000000 ] - [ -0.0073796800000000, 0.0083606300000000, -0.0000150000000000 ] - [ -0.0212477000000000, 0.0131707400000000, -0.1026387500000000 ] - [ -0.0212354500000000, 0.0132436800000000, -0.1026436000000000 ] - [ -0.0212633200000000, 0.0132702700000000, -0.1026672900000000 ] - [ -0.0212589600000000, 0.0132740600000000, -0.1026653700000000 ] - [ -0.0095400600000000, 0.0091475200000000, 0.0001221700000000 ] - [ -0.0095506800000000, 0.0094994200000000, 0.0000465300000000 ] - [ -0.0092498800000000, 0.0092395500000000, -0.0000010800000000 ] - [ -0.0091528400000000, 0.0092375600000000, -0.0000568300000000 ] - [ 0.0243926300000000, 0.0821592400000000, 0.1128232000000000 ] - [ 0.0212185300000000, -0.0132786900000000, 0.1026309600000000 ] - [ 0.0213224100000000, -0.0133212600000000, 0.1028246400000000 ] - [ 0.0212593700000000, -0.0132802800000000, 0.1026620600000000 ] - [ 0.0214089300000000, 0.0137035100000000, 0.1032278600000000 ] - [ 0.0212730500000000, 0.0133191600000000, 0.1026634000000000 ] - [ 0.0212203900000000, 0.0139950000000000, 0.1028372800000000 ] - [ 0.0212862900000000, 0.0132946400000000, 0.1027479700000000 ] - [ 0.0074702000000000, 0.0079595900000000, -0.0000794200000000 ] - [ 0.0072546500000000, 0.0081604500000000, -0.0000249700000000 ] - [ 0.0073692800000000, 0.0082608900000000, 0.0000282400000000 ] - [ 0.0073383900000000, 0.0082658200000000, 0.0000229600000000 ] - [ 0.0091775700000000, 0.0090941300000000, 0.0000058000000000 ] - [ 0.0092883800000000, 0.0090855800000000, 0.0000074700000000 ] - [ 0.0092418800000000, 0.0091756300000000, 0.0000085200000000 ] - [ 0.0092529300000000, 0.0091759800000000, -0.0000007400000000 ] - [ 0.0072542300000000, -0.0086912700000000, -0.0000807200000000 ] - [ 0.0074733300000000, -0.0084920100000000, -0.0000265300000000 ] - [ 0.0073563300000000, -0.0083901500000000, 0.0000293400000000 ] - [ 0.0073887500000000, -0.0083863600000000, 0.0000249100000000 ] - [ -0.0212594300000000, 0.0132333700000000, 0.1026735700000000 ] - [ -0.0212531600000000, 0.0132594600000000, 0.1026660400000000 ] - [ -0.0212469400000000, 0.0131975200000000, 0.1026334500000000 ] - [ -0.0212385200000000, 0.0132480000000000, 0.1026434800000000 ] - [ 0.0181477500000000, 0.1140241900000000, -0.0920423900000000 ] - [ 0.0213127800000000, 0.0133130400000000, -0.1027067100000000 ] - [ 0.0212068400000000, 0.0132675100000000, -0.1025147600000000 ] - [ 0.0212697000000000, 0.0133118300000000, -0.1026764500000000 ] - [ -0.0212700000000000, -0.0133592900000000, -0.1026654000000000 ] - [ -0.0212750500000000, -0.0133334300000000, -0.1026719800000000 ] - [ -0.0212818400000000, -0.0133954700000000, -0.1027037700000000 ] - [ -0.0212896800000000, -0.0133450500000000, -0.1026935100000000 ] - [ 0.0093084400000000, -0.0093254800000000, 0.0000047400000000 ] - [ 0.0091950400000000, -0.0093341700000000, 0.0000071800000000 ] - [ 0.0092430600000000, -0.0092440700000000, 0.0000099500000000 ] - [ 0.0092309200000000, -0.0092432900000000, -0.0000002400000000 ] - [ -0.0074982900000000, -0.0077966800000000, 0.0003148900000000 ] - [ -0.0073125200000000, -0.0083185300000000, 0.0000211200000000 ] - [ -0.0073268900000000, -0.0082302400000000, -0.0000052500000000 ] - [ -0.0073461800000000, -0.0082956500000000, -0.0000147800000000 ] - [ -0.0089350500000000, -0.0092758100000000, 0.0001236600000000 ] - [ -0.0088974400000000, -0.0089382800000000, 0.0000317900000000 ] - [ -0.0092324200000000, -0.0091819000000000, -0.0000018600000000 ] - [ -0.0093340300000000, -0.0091840500000000, -0.0000589500000000 ] - [ -0.0212815600000000, -0.0134218800000000, 0.1027003800000000 ] - [ -0.0212925600000000, -0.0133492000000000, 0.1026947000000000 ] - [ -0.0212655600000000, -0.0133228600000000, 0.1026706000000000 ] - [ -0.0212695500000000, -0.0133195300000000, 0.1026721400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0053646800000000, -0.0017998300000000, -0.0000085700000000 ] - [ 0.0056989000000000, -0.0019016400000000, 0.0000394000000000 ] - [ 0.0055825100000000, -0.0018035700000000, -0.0000205800000000 ] - [ 0.0055858500000000, -0.0018089500000000, -0.0000237500000000 ] - [ 0.0021186200000000, -0.0046516300000000, 0.0000563200000000 ] - [ 0.0021465800000000, -0.0048270200000000, 0.0000173900000000 ] - [ 0.0021464900000000, -0.0048119900000000, -0.0000285800000000 ] - [ 0.0021408700000000, -0.0048191600000000, -0.0000170200000000 ] - [ -0.0056698200000000, 0.0015314600000000, 0.0000458900000000 ] - [ -0.0055730200000000, 0.0018100400000000, 0.0000041000000000 ] - [ -0.0056292500000000, 0.0017680800000000, -0.0001080700000000 ] - [ -0.0055769300000000, 0.0018022600000000, -0.0000018500000000 ] - [ 0.0058065100000000, 0.0018285700000000, -0.0000131700000000 ] - [ 0.0054701500000000, 0.0017257000000000, 0.0000390300000000 ] - [ 0.0055854300000000, 0.0018219200000000, -0.0000200000000000 ] - [ 0.0055833200000000, 0.0018172400000000, -0.0000234100000000 ] - [ -0.0022019100000000, 0.0048722800000000, -0.0000153600000000 ] - [ -0.0023892800000000, 0.0050679000000000, 0.0000829900000000 ] - [ -0.0021734600000000, 0.0048188900000000, 0.0000261300000000 ] - [ -0.0021182600000000, 0.0047961700000000, 0.0000513800000000 ] - [ -0.0020849200000000, -0.0047743600000000, -0.0000172200000000 ] - [ -0.0018969200000000, -0.0045780300000000, 0.0000794100000000 ] - [ -0.0021160300000000, -0.0048292200000000, 0.0000262300000000 ] - [ -0.0021667200000000, -0.0048516900000000, 0.0000518800000000 ] - [ -0.0055005000000000, -0.0020927500000000, 0.0000525800000000 ] - [ -0.0055952800000000, -0.0018170300000000, 0.0000043400000000 ] - [ -0.0055396200000000, -0.0018599400000000, -0.0001086200000000 ] - [ -0.0055916700000000, -0.0018248200000000, -0.0000021500000000 ] - [ 0.0021687800000000, 0.0049980500000000, 0.0000566600000000 ] - [ 0.0021412300000000, 0.0048223200000000, 0.0000176600000000 ] - [ 0.0021411100000000, 0.0048377600000000, -0.0000288600000000 ] - [ 0.0021468600000000, 0.0048302300000000, -0.0000173000000000 ] - [ -0.0196319800000000, -0.0104631400000000, -0.0014925500000000 ] - [ -0.0207064500000000, -0.0058869900000000, 0.0000149100000000 ] - [ -0.0208236200000000, -0.0055565800000000, 0.0000835200000000 ] - [ -0.0208137100000000, -0.0057643200000000, -0.0000227300000000 ] - [ -0.0220025900000000, 0.0011309300000000, -0.0015700900000000 ] - [ -0.0209162900000000, 0.0056454300000000, 0.0000139400000000 ] - [ -0.0207913100000000, 0.0059674200000000, 0.0000812700000000 ] - [ -0.0208097300000000, 0.0057670100000000, -0.0000216100000000 ] - [ 0.0208006600000000, 0.0056209500000000, 0.0000706900000000 ] - [ 0.0207544800000000, 0.0057135700000000, 0.0000641600000000 ] - [ 0.0207962600000000, 0.0057538100000000, -0.0000713900000000 ] - [ 0.0209075300000000, 0.0058124100000000, -0.0000837000000000 ] - [ 0.0208209800000000, -0.0059089800000000, 0.0000709900000000 ] - [ 0.0208664800000000, -0.0058183400000000, 0.0000645600000000 ] - [ 0.0208256200000000, -0.0057797200000000, -0.0000720000000000 ] - [ 0.0207143600000000, -0.0057212200000000, -0.0000840000000000 ] - [ -0.0039657500000000, -0.0078235100000000, -0.0203509800000000 ] - [ -0.0039907600000000, 0.0000124600000000, -0.0000095300000000 ] - [ -0.0039904100000000, -0.0001113600000000, -0.0003844900000000 ] - [ -0.0039908500000000, -0.0000002500000000, 0.0000049400000000 ] - [ 0.0039911700000000, 0.0000095400000000, -0.0000210400000000 ] - [ 0.0039907600000000, 0.0000090300000000, -0.0000153600000000 ] - [ 0.0039907900000000, 0.0000047500000000, -0.0000003700000000 ] - [ 0.0039907100000000, 0.0000049900000000, 0.0000046300000000 ] - [ -0.0036321200000000, 0.0007972900000000, -0.0011438400000000 ] - [ -0.0039936700000000, 0.0000042800000000, 0.0000112700000000 ] - [ -0.0043528700000000, 0.0008042800000000, -0.0011779800000000 ] - [ -0.0039878400000000, 0.0000042200000000, 0.0000111000000000 ] - [ 0.0040071300000000, 0.0000104700000000, 0.0000117500000000 ] - [ 0.0039804300000000, 0.0000077600000000, 0.0000088800000000 ] - [ 0.0039744200000000, 0.0000104900000000, 0.0000120400000000 ] - [ 0.0040010500000000, 0.0000077700000000, 0.0000090600000000 ] - [ 0.0213092300000000, -0.0129219400000000, -0.1024013900000000 ] - [ 0.0212719700000000, -0.0132960200000000, -0.1026542400000000 ] - [ 0.0216189400000000, -0.0143344500000000, -0.1034359200000000 ] - [ 0.0212367300000000, -0.0132785600000000, -0.1027129900000000 ] - [ -0.0062354000000000, 0.0066033200000000, 0.0011485400000000 ] - [ -0.0073756400000000, 0.0083486900000000, -0.0000137500000000 ] - [ -0.0073969800000000, 0.0083432100000000, 0.0000314700000000 ] - [ -0.0073609500000000, 0.0083223900000000, 0.0000127700000000 ] - [ -0.0212768300000000, 0.0133166200000000, -0.1027104600000000 ] - [ -0.0212686100000000, 0.0132990300000000, -0.1027038100000000 ] - [ -0.0212603400000000, 0.0132902000000000, -0.1026461100000000 ] - [ -0.0212413200000000, 0.0132830900000000, -0.1026420400000000 ] - [ -0.0090311000000000, 0.0093751000000000, -0.0000532600000000 ] - [ -0.0094525500000000, 0.0092440600000000, -0.0002026300000000 ] - [ -0.0092491100000000, 0.0092030500000000, 0.0000234900000000 ] - [ -0.0091983900000000, 0.0091811700000000, -0.0000310500000000 ] - [ 0.0232744100000000, -0.0034569500000000, 0.1153812800000000 ] - [ 0.0212657700000000, -0.0132901900000000, 0.1026753700000000 ] - [ 0.0211019200000000, -0.0132832000000000, 0.1024170800000000 ] - [ 0.0212685300000000, -0.0132940600000000, 0.1026677500000000 ] - [ 0.0212166800000000, 0.0136776500000000, 0.1029375700000000 ] - [ 0.0212565600000000, 0.0132960600000000, 0.1026840900000000 ] - [ 0.0209023000000000, 0.0122732000000000, 0.1018787700000000 ] - [ 0.0212919900000000, 0.0133136700000000, 0.1026235600000000 ] - [ 0.0072961600000000, 0.0084358200000000, -0.0000034400000000 ] - [ 0.0074168300000000, 0.0083879300000000, -0.0000337100000000 ] - [ 0.0073823000000000, 0.0083390700000000, 0.0000255100000000 ] - [ 0.0073112300000000, 0.0083226000000000, 0.0000630400000000 ] - [ 0.0093092700000000, 0.0092431500000000, -0.0000472200000000 ] - [ 0.0092350800000000, 0.0092453000000000, -0.0000173700000000 ] - [ 0.0092081900000000, 0.0091725800000000, 0.0000630500000000 ] - [ 0.0092549600000000, 0.0092091400000000, 0.0000173800000000 ] - [ 0.0074288500000000, -0.0082189200000000, -0.0000046900000000 ] - [ 0.0073103400000000, -0.0082657800000000, -0.0000341100000000 ] - [ 0.0073440500000000, -0.0083130800000000, 0.0000262000000000 ] - [ 0.0074148400000000, -0.0083295400000000, 0.0000635100000000 ] - [ -0.0212829200000000, 0.0132833200000000, 0.1027020700000000 ] - [ -0.0212317700000000, 0.0132778700000000, 0.1026790300000000 ] - [ -0.0212577100000000, 0.0133179900000000, 0.1026634500000000 ] - [ -0.0212729600000000, 0.0133046900000000, 0.1026684100000000 ] - [ 0.0192381300000000, 0.0229519700000000, -0.0899976000000000 ] - [ 0.0212627000000000, 0.0133018800000000, -0.1026628600000000 ] - [ 0.0214227400000000, 0.0133019700000000, -0.1029155300000000 ] - [ 0.0212601600000000, 0.0132978900000000, -0.1026701700000000 ] - [ -0.0212456900000000, -0.0133090000000000, -0.1026356900000000 ] - [ -0.0212966500000000, -0.0133145000000000, -0.1026589700000000 ] - [ -0.0212705400000000, -0.0132736400000000, -0.1026735300000000 ] - [ -0.0212552400000000, -0.0132873500000000, -0.1026687400000000 ] - [ 0.0091762000000000, -0.0091773700000000, -0.0000474100000000 ] - [ 0.0092493200000000, -0.0091751400000000, -0.0000175000000000 ] - [ 0.0092767500000000, -0.0092468100000000, 0.0000631200000000 ] - [ 0.0092299600000000, -0.0092103800000000, 0.0000175800000000 ] - [ -0.0084905400000000, -0.0100434800000000, 0.0011366600000000 ] - [ -0.0073510600000000, -0.0083049000000000, -0.0000140000000000 ] - [ -0.0073292900000000, -0.0083116800000000, 0.0000323300000000 ] - [ -0.0073651600000000, -0.0083314700000000, 0.0000132600000000 ] - [ -0.0094513500000000, -0.0090456500000000, -0.0000540500000000 ] - [ -0.0090225300000000, -0.0091736800000000, -0.0002070000000000 ] - [ -0.0092345200000000, -0.0092175100000000, 0.0000243300000000 ] - [ -0.0092885500000000, -0.0092399700000000, -0.0000314000000000 ] - [ -0.0212515800000000, -0.0132750800000000, 0.1026275000000000 ] - [ -0.0212596800000000, -0.0132931400000000, 0.1026341200000000 ] - [ -0.0212681000000000, -0.0133022200000000, 0.1026917300000000 ] - [ -0.0212872100000000, -0.0133096600000000, 0.1026956800000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0055250100000000, -0.0017801500000000, -0.0000563500000000 ] - [ 0.0056732900000000, -0.0017907300000000, -0.0000158900000000 ] - [ 0.0055678700000000, -0.0018041400000000, 0.0000208400000000 ] - [ 0.0055898400000000, -0.0018189500000000, 0.0000141600000000 ] - [ 0.0021875000000000, -0.0048687500000000, 0.0000073000000000 ] - [ 0.0021096200000000, -0.0048269400000000, 0.0000201300000000 ] - [ 0.0021194200000000, -0.0045436700000000, -0.0000306500000000 ] - [ 0.0021146200000000, -0.0048428400000000, -0.0000199600000000 ] - [ -0.0055818300000000, 0.0018714600000000, 0.0000927400000000 ] - [ -0.0055965700000000, 0.0018229500000000, 0.0000153000000000 ] - [ -0.0056047100000000, 0.0019104300000000, -0.0001250000000000 ] - [ -0.0056012800000000, 0.0018170900000000, -0.0000157100000000 ] - [ 0.0054903400000000, 0.0017249000000000, 0.0000548500000000 ] - [ 0.0056293300000000, 0.0017729000000000, -0.0000177200000000 ] - [ 0.0058653200000000, 0.0011747900000000, -0.0001801300000000 ] - [ 0.0050035500000000, 0.0025187600000000, -0.0000152300000000 ] - [ -0.0022135500000000, 0.0048140600000000, 0.0002563100000000 ] - [ -0.0009673100000000, 0.0046422800000000, -0.0006059500000000 ] - [ -0.0021518300000000, 0.0048164700000000, -0.0000046500000000 ] - [ -0.0020011500000000, 0.0047698200000000, 0.0007520600000000 ] - [ -0.0022184700000000, -0.0048001600000000, 0.0000528400000000 ] - [ -0.0020507300000000, -0.0048053200000000, 0.0000560500000000 ] - [ -0.0022917800000000, -0.0046559900000000, -0.0001230200000000 ] - [ -0.0020450000000000, -0.0056388800000000, -0.0001011900000000 ] - [ -0.0052505300000000, -0.0027209400000000, 0.0000842800000000 ] - [ -0.0057157200000000, -0.0018201800000000, -0.0000160600000000 ] - [ -0.0054878600000000, -0.0018531800000000, 0.0002884000000000 ] - [ -0.0056392800000000, -0.0018138400000000, 0.0000215300000000 ] - [ 0.0021819200000000, 0.0049520900000000, -0.0000209100000000 ] - [ 0.0021242300000000, 0.0048321800000000, -0.0000095200000000 ] - [ 0.0021606400000000, 0.0048647300000000, 0.0000126700000000 ] - [ 0.0021288200000000, 0.0048363000000000, 0.0000095900000000 ] - [ -0.0199637100000000, -0.0062122100000000, 0.0010703300000000 ] - [ -0.0210997800000000, -0.0057138600000000, -0.0001147200000000 ] - [ -0.0204471100000000, -0.0057798400000000, 0.0002896200000000 ] - [ -0.0208854800000000, -0.0057825600000000, 0.0001013900000000 ] - [ -0.0191327300000000, 0.0053412700000000, 0.0009339900000000 ] - [ -0.0210042000000000, 0.0056893400000000, 0.0000005700000000 ] - [ 0.0141481000000000, -0.0019414600000000, -0.0394922800000000 ] - [ -0.0224151300000000, 0.0050187100000000, 0.0001501700000000 ] - [ 0.0207874900000000, 0.0058280500000000, 0.0000521800000000 ] - [ 0.0209136000000000, 0.0058568400000000, 0.0000258600000000 ] - [ 0.0207660800000000, 0.0057932000000000, -0.0000551700000000 ] - [ 0.0208605300000000, 0.0058190300000000, -0.0000196400000000 ] - [ 0.0209111400000000, -0.0061615900000000, -0.0001810500000000 ] - [ 0.0208696800000000, -0.0052822600000000, -0.0000422200000000 ] - [ 0.0207827800000000, -0.0058391000000000, 0.0000833100000000 ] - [ 0.0207656200000000, -0.0055233900000000, 0.0000726800000000 ] - [ -0.0040230500000000, -0.0001467400000000, 0.0000423500000000 ] - [ -0.0039593200000000, -0.0000085500000000, 0.0000077200000000 ] - [ -0.0040643500000000, 0.0000371000000000, 0.0003572500000000 ] - [ -0.0038972600000000, -0.0000206000000000, -0.0000269500000000 ] - [ 0.0039773200000000, 0.0000055400000000, -0.0000183300000000 ] - [ 0.0040113600000000, 0.0000110200000000, 0.0000326900000000 ] - [ 0.0039490400000000, 0.0000175400000000, 0.0000063800000000 ] - [ 0.0040090600000000, 0.0000257400000000, -0.0000088400000000 ] - [ 0.0075093200000000, 0.0029207300000000, -0.0020027200000000 ] - [ -0.0039349300000000, -0.0000473400000000, -0.0000017000000000 ] - [ -0.0040008400000000, 0.0000579800000000, 0.0001587100000000 ] - [ -0.0039815100000000, -0.0000052200000000, -0.0000041300000000 ] - [ 0.0039570800000000, 0.0000168800000000, 0.0000125800000000 ] - [ 0.0040185400000000, 0.0000287800000000, 0.0000044400000000 ] - [ 0.0039898500000000, 0.0000006700000000, -0.0000038200000000 ] - [ 0.0040016600000000, 0.0000053200000000, -0.0000229500000000 ] - [ -0.0206026800000000, -0.0069057600000000, -0.0554764500000000 ] - [ 0.0217682100000000, -0.0132270900000000, -0.1027919700000000 ] - [ 0.0218369000000000, -0.0134908200000000, -0.1036835000000000 ] - [ 0.0213015800000000, -0.0132731200000000, -0.1027239100000000 ] - [ -0.0075854900000000, 0.0087915300000000, -0.0001745100000000 ] - [ -0.0073073300000000, 0.0083583000000000, -0.0000126900000000 ] - [ -0.0086903300000000, 0.0068133900000000, -0.0002430800000000 ] - [ -0.0070374200000000, 0.0084393100000000, 0.0000203300000000 ] - [ -0.0213045400000000, 0.0133789300000000, -0.1026621100000000 ] - [ -0.0212298600000000, 0.0131857000000000, -0.1026114100000000 ] - [ -0.0213043700000000, 0.0133060000000000, -0.1027322500000000 ] - [ -0.0212300200000000, 0.0132103100000000, -0.1026778600000000 ] - [ -0.0090870300000000, 0.0092731100000000, -0.0001088000000000 ] - [ -0.0095833200000000, 0.0091052100000000, -0.0000565600000000 ] - [ -0.0075907000000000, 0.0099402100000000, -0.0000339000000000 ] - [ -0.0051065000000000, 0.0098472900000000, -0.0052186900000000 ] - [ 0.0173307100000000, -0.0124373200000000, 0.1017935800000000 ] - [ 0.0213322500000000, -0.0132712700000000, 0.1027558800000000 ] - [ 0.0179129300000000, -0.0128642400000000, 0.1024991200000000 ] - [ 0.0226200000000000, -0.0132402100000000, 0.1032483500000000 ] - [ 0.0210912700000000, 0.0131844700000000, 0.1024668100000000 ] - [ 0.0212741300000000, 0.0133000000000000, 0.1026422000000000 ] - [ 0.0155379400000000, 0.0137900800000000, 0.1022335500000000 ] - [ 0.0213409800000000, 0.0132923100000000, 0.1027600100000000 ] - [ 0.0073864700000000, 0.0082722000000000, -0.0000199000000000 ] - [ 0.0073151200000000, 0.0082555600000000, -0.0000339800000000 ] - [ 0.0073869600000000, 0.0083151500000000, 0.0000136700000000 ] - [ 0.0073079200000000, 0.0082946700000000, 0.0000327200000000 ] - [ 0.0091982900000000, 0.0091722900000000, -0.0000308600000000 ] - [ 0.0092724800000000, 0.0091837200000000, -0.0000161700000000 ] - [ 0.0092156500000000, 0.0091437000000000, 0.0000157400000000 ] - [ 0.0092575400000000, 0.0092022200000000, 0.0000180100000000 ] - [ 0.0073606200000000, -0.0079141000000000, -0.0000179400000000 ] - [ 0.0074112700000000, -0.0087844400000000, 0.0001519500000000 ] - [ 0.0073540100000000, -0.0083004400000000, 0.0000097300000000 ] - [ 0.0074061700000000, -0.0085275600000000, -0.0001598100000000 ] - [ -0.0212507800000000, 0.0133021100000000, 0.1026304300000000 ] - [ -0.0212404100000000, 0.0132396400000000, 0.1026208300000000 ] - [ -0.0213151600000000, 0.0133438200000000, 0.1027350700000000 ] - [ -0.0212267500000000, 0.0131739200000000, 0.1026721100000000 ] - [ 0.0212534200000000, 0.0132982800000000, -0.1028629400000000 ] - [ 0.0212980600000000, 0.0132921500000000, -0.1026881800000000 ] - [ 0.0212524200000000, 0.0134458500000000, -0.1027351300000000 ] - [ 0.0212984200000000, 0.0132703600000000, -0.1027280200000000 ] - [ -0.0212432600000000, -0.0133128500000000, -0.1026498800000000 ] - [ -0.0212846200000000, -0.0133330600000000, -0.1026620300000000 ] - [ -0.0212679400000000, -0.0133130100000000, -0.1026889800000000 ] - [ -0.0212899100000000, -0.0133304600000000, -0.1026859100000000 ] - [ 0.0091710100000000, -0.0093154100000000, 0.0000652700000000 ] - [ 0.0093027200000000, -0.0090872900000000, 0.0000344400000000 ] - [ 0.0092439900000000, -0.0092960500000000, -0.0000870400000000 ] - [ 0.0092428800000000, -0.0092063500000000, -0.0000252100000000 ] - [ -0.0075741800000000, -0.0089961600000000, -0.0004613100000000 ] - [ -0.0073138600000000, -0.0083579700000000, 0.0000234600000000 ] - [ -0.0074243600000000, -0.0083340500000000, -0.0000557700000000 ] - [ -0.0073423600000000, -0.0083077500000000, -0.0000241200000000 ] - [ -0.0090217500000000, -0.0093498700000000, 0.0000091900000000 ] - [ -0.0096229800000000, -0.0088343000000000, 0.0000642600000000 ] - [ -0.0091824700000000, -0.0092229700000000, -0.0000137100000000 ] - [ -0.0094212300000000, -0.0090578200000000, -0.0001482500000000 ] - [ -0.0212458900000000, -0.0133041200000000, 0.1026489000000000 ] - [ -0.0212998500000000, -0.0133471800000000, 0.1026662800000000 ] - [ -0.0212484200000000, -0.0133195900000000, 0.1026795200000000 ] - [ -0.0212791600000000, -0.0133248000000000, 0.1026826500000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0056427800000000, -0.0018462000000000, 0.0000572400000000 ] - [ 0.0054958900000000, -0.0018357000000000, 0.0000159100000000 ] - [ 0.0055997800000000, -0.0018219900000000, -0.0000213500000000 ] - [ 0.0055795500000000, -0.0018073100000000, -0.0000140500000000 ] - [ 0.0020996600000000, -0.0047789300000000, -0.0000074100000000 ] - [ 0.0021775000000000, -0.0048215700000000, -0.0000202400000000 ] - [ 0.0021685700000000, -0.0051072900000000, 0.0000313400000000 ] - [ 0.0021722800000000, -0.0048054700000000, 0.0000202600000000 ] - [ -0.0055867600000000, 0.0017549700000000, -0.0000930300000000 ] - [ -0.0055719600000000, 0.0018030800000000, -0.0000153400000000 ] - [ -0.0055628500000000, 0.0017176100000000, 0.0001250800000000 ] - [ -0.0055674400000000, 0.0018087500000000, 0.0000158500000000 ] - [ 0.0056785100000000, 0.0019012400000000, -0.0000552000000000 ] - [ 0.0055381800000000, 0.0018549200000000, 0.0000178000000000 ] - [ 0.0052926800000000, 0.0024420300000000, 0.0001747000000000 ] - [ 0.0061679500000000, 0.0011095000000000, 0.0000145300000000 ] - [ -0.0020862300000000, 0.0048391000000000, -0.0002483500000000 ] - [ -0.0032496000000000, 0.0050234100000000, 0.0006383700000000 ] - [ -0.0021385600000000, 0.0048324000000000, 0.0000040700000000 ] - [ -0.0022808900000000, 0.0048790700000000, -0.0007520900000000 ] - [ -0.0020692500000000, -0.0048491100000000, -0.0000533000000000 ] - [ -0.0022361200000000, -0.0048450900000000, -0.0000564500000000 ] - [ -0.0019973800000000, -0.0049939300000000, 0.0001240300000000 ] - [ -0.0022403300000000, -0.0040113500000000, 0.0001018700000000 ] - [ -0.0059310800000000, -0.0008997200000000, -0.0000845600000000 ] - [ -0.0054527700000000, -0.0018052400000000, 0.0000159600000000 ] - [ -0.0056794800000000, -0.0017766800000000, -0.0002924800000000 ] - [ -0.0055297100000000, -0.0018111500000000, -0.0000211100000000 ] - [ 0.0021054700000000, 0.0046970600000000, 0.0000210600000000 ] - [ 0.0021629000000000, 0.0048166000000000, 0.0000097200000000 ] - [ 0.0021268100000000, 0.0047845400000000, -0.0000127000000000 ] - [ 0.0021583100000000, 0.0048123900000000, -0.0000096200000000 ] - [ -0.0216609900000000, -0.0053214000000000, -0.0010635000000000 ] - [ -0.0205223500000000, -0.0058190900000000, 0.0001145100000000 ] - [ -0.0211702200000000, -0.0057499900000000, -0.0002972200000000 ] - [ -0.0207391900000000, -0.0057499500000000, -0.0000998900000000 ] - [ -0.0224760700000000, 0.0061946500000000, -0.0009402100000000 ] - [ -0.0206203100000000, 0.0058439800000000, -0.0000011200000000 ] - [ -0.0554657100000000, 0.0131791000000000, 0.0384505500000000 ] - [ -0.0192082900000000, 0.0065220600000000, -0.0001567300000000 ] - [ 0.0208346100000000, 0.0057033900000000, -0.0000525000000000 ] - [ 0.0207091400000000, 0.0056749400000000, -0.0000261700000000 ] - [ 0.0208563400000000, 0.0057394200000000, 0.0000556100000000 ] - [ 0.0207626800000000, 0.0057126800000000, 0.0000197200000000 ] - [ 0.0207103800000000, -0.0053698700000000, 0.0001814800000000 ] - [ 0.0207522200000000, -0.0062503100000000, 0.0000430000000000 ] - [ 0.0208392900000000, -0.0056936300000000, -0.0000843400000000 ] - [ 0.0208577500000000, -0.0060077000000000, -0.0000732700000000 ] - [ -0.0039585100000000, 0.0001467300000000, -0.0000500900000000 ] - [ -0.0040229600000000, 0.0000081800000000, -0.0000076100000000 ] - [ -0.0039202900000000, -0.0000378200000000, -0.0003595700000000 ] - [ -0.0040861600000000, 0.0000193700000000, 0.0000280900000000 ] - [ 0.0040048900000000, -0.0000054000000000, 0.0000184700000000 ] - [ 0.0039712000000000, -0.0000109600000000, -0.0000324300000000 ] - [ 0.0040335900000000, -0.0000177300000000, -0.0000062700000000 ] - [ 0.0039732200000000, -0.0000256500000000, 0.0000089400000000 ] - [ -0.0155608500000000, -0.0033239900000000, 0.0020329900000000 ] - [ -0.0040473500000000, 0.0000469700000000, 0.0000014400000000 ] - [ -0.0039807300000000, -0.0000576200000000, -0.0001620500000000 ] - [ -0.0040006700000000, 0.0000051100000000, 0.0000042400000000 ] - [ 0.0040253800000000, -0.0000170100000000, -0.0000127700000000 ] - [ 0.0039636800000000, -0.0000287400000000, -0.0000044000000000 ] - [ 0.0039924100000000, -0.0000005500000000, 0.0000040400000000 ] - [ 0.0039806200000000, -0.0000048100000000, 0.0000228800000000 ] - [ 0.0627442200000000, -0.0189853800000000, -0.1487739800000000 ] - [ 0.0207586200000000, -0.0133665100000000, -0.1025437000000000 ] - [ 0.0206691200000000, -0.0130987300000000, -0.1016083100000000 ] - [ 0.0212288700000000, -0.0133204000000000, -0.1026129100000000 ] - [ -0.0071388400000000, 0.0078530600000000, 0.0001778700000000 ] - [ -0.0074180900000000, 0.0082934100000000, 0.0000128100000000 ] - [ -0.0060230200000000, 0.0098291000000000, 0.0002300400000000 ] - [ -0.0076879400000000, 0.0082106300000000, -0.0000199000000000 ] - [ -0.0212240900000000, 0.0132138200000000, -0.1026759900000000 ] - [ -0.0212987500000000, 0.0134073300000000, -0.1027266600000000 ] - [ -0.0212239300000000, 0.0132876000000000, -0.1026048800000000 ] - [ -0.0212989200000000, 0.0133826800000000, -0.1026599500000000 ] - [ -0.0093961700000000, 0.0091472400000000, 0.0001109900000000 ] - [ -0.0088923000000000, 0.0093157400000000, 0.0000619400000000 ] - [ -0.0108996200000000, 0.0084736900000000, 0.0000393900000000 ] - [ -0.0133046900000000, 0.0085805100000000, 0.0051463300000000 ] - [ 0.0252255000000000, -0.0141601600000000, 0.1034590400000000 ] - [ 0.0211970800000000, -0.0133221500000000, 0.1025820700000000 ] - [ 0.0246169900000000, -0.0137146600000000, 0.1028663100000000 ] - [ 0.0198981900000000, -0.0133551100000000, 0.1020783200000000 ] - [ 0.0214381100000000, 0.0134091600000000, 0.1028736100000000 ] - [ 0.0212549700000000, 0.0132932200000000, 0.1026955500000000 ] - [ 0.0270098200000000, 0.0127798400000000, 0.1031005800000000 ] - [ 0.0211878100000000, 0.0133012200000000, 0.1025777000000000 ] - [ 0.0073399300000000, 0.0083809400000000, 0.0000200800000000 ] - [ 0.0074106900000000, 0.0083975700000000, 0.0000341000000000 ] - [ 0.0073397400000000, 0.0083367100000000, -0.0000136900000000 ] - [ 0.0074177800000000, 0.0083584400000000, -0.0000328900000000 ] - [ 0.0092856000000000, 0.0092474900000000, 0.0000307900000000 ] - [ 0.0092115200000000, 0.0092365400000000, 0.0000160000000000 ] - [ 0.0092675900000000, 0.0092764300000000, -0.0000160600000000 ] - [ 0.0092270700000000, 0.0092175100000000, -0.0000184600000000 ] - [ 0.0073658100000000, -0.0087389600000000, 0.0000169200000000 ] - [ 0.0073139800000000, -0.0078673100000000, -0.0001531600000000 ] - [ 0.0073733100000000, -0.0083514700000000, -0.0000087600000000 ] - [ 0.0073189000000000, -0.0081256200000000, 0.0001612400000000 ] - [ -0.0212780900000000, 0.0132912000000000, 0.1027079600000000 ] - [ -0.0212883900000000, 0.0133531200000000, 0.1027172000000000 ] - [ -0.0212134500000000, 0.0132492000000000, 0.1026022100000000 ] - [ -0.0213018700000000, 0.0134192700000000, 0.1026656000000000 ] - [ 0.0212742700000000, 0.0132937700000000, -0.1024734300000000 ] - [ 0.0212307300000000, 0.0133013200000000, -0.1026499400000000 ] - [ 0.0212732000000000, 0.0131423700000000, -0.1025991900000000 ] - [ 0.0212310500000000, 0.0133237300000000, -0.1026109900000000 ] - [ -0.0212852900000000, -0.0132801000000000, -0.1026876300000000 ] - [ -0.0212442600000000, -0.0132600100000000, -0.1026755500000000 ] - [ -0.0212606200000000, -0.0132799400000000, -0.1026482100000000 ] - [ -0.0212388500000000, -0.0132626100000000, -0.1026513000000000 ] - [ 0.0093133400000000, -0.0091055300000000, -0.0000663900000000 ] - [ 0.0091812300000000, -0.0093334900000000, -0.0000348600000000 ] - [ 0.0092392200000000, -0.0091237000000000, 0.0000876200000000 ] - [ 0.0092414200000000, -0.0092136400000000, 0.0000252500000000 ] - [ -0.0071519600000000, -0.0076538400000000, 0.0004596300000000 ] - [ -0.0074121500000000, -0.0082939100000000, -0.0000233200000000 ] - [ -0.0073026800000000, -0.0083211400000000, 0.0000577800000000 ] - [ -0.0073830800000000, -0.0083437800000000, 0.0000241600000000 ] - [ -0.0094620300000000, -0.0090691300000000, -0.0000087700000000 ] - [ -0.0088623200000000, -0.0095859200000000, -0.0000661400000000 ] - [ -0.0093004800000000, -0.0091968600000000, 0.0000138200000000 ] - [ -0.0090651700000000, -0.0093617700000000, 0.0001500500000000 ] - [ -0.0212827700000000, -0.0132888800000000, 0.1026893400000000 ] - [ -0.0212288800000000, -0.0132458800000000, 0.1026720000000000 ] - [ -0.0212804500000000, -0.0132732600000000, 0.1026587000000000 ] - [ -0.0212496900000000, -0.0132683100000000, 0.1026556800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0058791700000000, -0.0020354400000000, -0.0001932800000000 ] - [ 0.0053834400000000, -0.0019499000000000, 0.0000130100000000 ] - [ 0.0056093100000000, -0.0018859800000000, 0.0000156600000000 ] - [ 0.0055566000000000, -0.0018821800000000, -0.0000026200000000 ] - [ 0.0021412600000000, -0.0048515400000000, 0.0000257200000000 ] - [ 0.0021382900000000, -0.0048443500000000, 0.0000221800000000 ] - [ 0.0022584500000000, -0.0055681600000000, 0.0000710900000000 ] - [ 0.0021064400000000, -0.0048822900000000, -0.0000162100000000 ] - [ -0.0055479900000000, 0.0017125000000000, -0.0001376800000000 ] - [ -0.0055853200000000, 0.0017535400000000, -0.0000144700000000 ] - [ -0.0057282400000000, 0.0013820600000000, 0.0003732500000000 ] - [ -0.0055582000000000, 0.0017522800000000, 0.0000117700000000 ] - [ 0.0056174300000000, 0.0019558000000000, 0.0000292500000000 ] - [ 0.0055831800000000, 0.0019320700000000, 0.0000248400000000 ] - [ 0.0047696000000000, 0.0018550400000000, -0.0003221800000000 ] - [ 0.0061893300000000, 0.0021780000000000, -0.0000263300000000 ] - [ -0.0021159500000000, 0.0048864700000000, -0.0000154900000000 ] - [ -0.0017525000000000, 0.0054162900000000, 0.0002462400000000 ] - [ -0.0021230300000000, 0.0049042500000000, 0.0000036700000000 ] - [ -0.0021805300000000, 0.0049262900000000, 0.0000944200000000 ] - [ -0.0020900300000000, -0.0048259100000000, -0.0000353600000000 ] - [ -0.0022065000000000, -0.0048299500000000, -0.0001040400000000 ] - [ -0.0019844300000000, -0.0048037200000000, 0.0000969100000000 ] - [ -0.0021951500000000, -0.0048147000000000, 0.0001388700000000 ] - [ -0.0063213200000000, 0.0006344300000000, -0.0006831900000000 ] - [ -0.0055957800000000, -0.0017132500000000, 0.0000143600000000 ] - [ -0.0057596200000000, -0.0015459100000000, -0.0005279600000000 ] - [ -0.0055735800000000, -0.0017196400000000, -0.0000129200000000 ] - [ 0.0021033700000000, 0.0045267000000000, 0.0000313300000000 ] - [ 0.0021418200000000, 0.0047131700000000, 0.0000030800000000 ] - [ 0.0021329000000000, 0.0046989800000000, -0.0000134000000000 ] - [ 0.0021389700000000, 0.0047434000000000, -0.0000030100000000 ] - [ -0.0215219100000000, -0.0050203900000000, -0.0027149100000000 ] - [ -0.0207074800000000, -0.0059068700000000, 0.0000152300000000 ] - [ -0.0209825900000000, -0.0060093200000000, -0.0000635100000000 ] - [ -0.0207982300000000, -0.0058603300000000, 0.0000240700000000 ] - [ -0.0212987100000000, 0.0065568700000000, -0.0005922500000000 ] - [ -0.0208347000000000, 0.0060464200000000, -0.0000258700000000 ] - [ -0.0268618400000000, 0.0182884800000000, 0.0097663100000000 ] - [ -0.0209256600000000, 0.0062746300000000, -0.0001896600000000 ] - [ 0.0207775000000000, 0.0055461200000000, -0.0000239500000000 ] - [ 0.0206938400000000, 0.0054778400000000, -0.0000282000000000 ] - [ 0.0206991500000000, 0.0052882500000000, -0.0000090000000000 ] - [ 0.0207683700000000, 0.0054436200000000, 0.0000176200000000 ] - [ 0.0207078000000000, -0.0061118800000000, 0.0000938300000000 ] - [ 0.0211431000000000, -0.0060597200000000, 0.0001428700000000 ] - [ 0.0206833900000000, -0.0056915900000000, -0.0002563400000000 ] - [ 0.0211210500000000, -0.0058361200000000, -0.0002469900000000 ] - [ -0.0039526900000000, 0.0004106700000000, 0.0003788000000000 ] - [ -0.0039861700000000, 0.0000230000000000, 0.0000000700000000 ] - [ -0.0037610600000000, 0.0007031700000000, -0.0010375400000000 ] - [ -0.0039861100000000, -0.0000019200000000, 0.0000173700000000 ] - [ 0.0039873300000000, -0.0000624500000000, -0.0000129100000000 ] - [ 0.0039895300000000, -0.0000368800000000, -0.0000180100000000 ] - [ 0.0040519000000000, -0.0000981700000000, 0.0000220400000000 ] - [ 0.0039725100000000, -0.0000483000000000, 0.0000085400000000 ] - [ -0.0023689800000000, 0.1006597400000000, -0.0100067400000000 ] - [ -0.0039780000000000, 0.0000167500000000, -0.0000057600000000 ] - [ -0.0040230000000000, -0.0000276400000000, -0.0000102500000000 ] - [ -0.0039818700000000, 0.0000156800000000, -0.0000018000000000 ] - [ 0.0040403300000000, -0.0001246000000000, -0.0000206400000000 ] - [ 0.0039737800000000, -0.0000521700000000, -0.0000028100000000 ] - [ 0.0039955200000000, -0.0000257900000000, 0.0000058800000000 ] - [ 0.0039940000000000, -0.0000218900000000, 0.0000131000000000 ] - [ 0.0272292900000000, -0.1414837200000000, -0.1041648500000000 ] - [ 0.0213345000000000, -0.0134244100000000, -0.1026604500000000 ] - [ 0.0210644700000000, -0.0127338500000000, -0.1022649000000000 ] - [ 0.0212882200000000, -0.0133722000000000, -0.1026747900000000 ] - [ -0.0073235200000000, 0.0078444600000000, -0.0000328400000000 ] - [ -0.0073402400000000, 0.0081226700000000, -0.0000184900000000 ] - [ -0.0107342100000000, 0.0125807500000000, 0.0051235400000000 ] - [ -0.0072416600000000, 0.0079978800000000, 0.0000350700000000 ] - [ -0.0212554700000000, 0.0134303100000000, -0.1027660300000000 ] - [ -0.0213498900000000, 0.0133752400000000, -0.1027682800000000 ] - [ -0.0211820800000000, 0.0134299300000000, -0.1025192400000000 ] - [ -0.0213743400000000, 0.0133750200000000, -0.1026339500000000 ] - [ -0.0092795500000000, 0.0091067100000000, 0.0000290800000000 ] - [ -0.0091005000000000, 0.0090502300000000, 0.0001052700000000 ] - [ -0.0093282700000000, 0.0087313000000000, 0.0001637300000000 ] - [ -0.0074259400000000, 0.0069178700000000, -0.0017131400000000 ] - [ 0.0221324100000000, -0.0159404100000000, 0.1034434000000000 ] - [ 0.0212897900000000, -0.0133801400000000, 0.1026997700000000 ] - [ 0.0216828800000000, -0.0166372400000000, 0.1017756300000000 ] - [ 0.0213218600000000, -0.0134208500000000, 0.1025191400000000 ] - [ 0.0213762200000000, 0.0132813200000000, 0.1027709100000000 ] - [ 0.0212610200000000, 0.0132995700000000, 0.1026684700000000 ] - [ 0.0207383500000000, 0.0262671200000000, 0.1040106800000000 ] - [ 0.0212696800000000, 0.0132879600000000, 0.1026506000000000 ] - [ 0.0073520500000000, 0.0085159600000000, 0.0000306800000000 ] - [ 0.0074426000000000, 0.0085518800000000, 0.0000642100000000 ] - [ 0.0072827200000000, 0.0087649300000000, -0.0000837900000000 ] - [ 0.0074524000000000, 0.0086064400000000, -0.0000508700000000 ] - [ 0.0092664200000000, 0.0093389700000000, 0.0000407200000000 ] - [ 0.0092188400000000, 0.0093000100000000, 0.0000066900000000 ] - [ 0.0092449400000000, 0.0094629900000000, -0.0000123100000000 ] - [ 0.0092056800000000, 0.0093729500000000, -0.0000005400000000 ] - [ 0.0077656000000000, -0.0080407800000000, -0.0003388200000000 ] - [ 0.0070132100000000, -0.0081338500000000, -0.0001877600000000 ] - [ 0.0074457900000000, -0.0084174400000000, 0.0001507600000000 ] - [ 0.0071697600000000, -0.0084041200000000, 0.0002435100000000 ] - [ -0.0212588300000000, 0.0133117500000000, 0.1027288100000000 ] - [ -0.0213206000000000, 0.0133152100000000, 0.1027312400000000 ] - [ -0.0212174800000000, 0.0135011700000000, 0.1026182800000000 ] - [ -0.0213860400000000, 0.0133959300000000, 0.1026783700000000 ] - [ 0.0211114800000000, 0.0132602100000000, -0.1023018100000000 ] - [ 0.0212921600000000, 0.0133029700000000, -0.1026364900000000 ] - [ 0.0212613800000000, 0.0132642200000000, -0.1025443200000000 ] - [ 0.0212692200000000, 0.0133032100000000, -0.1026839000000000 ] - [ -0.0212479200000000, -0.0131136400000000, -0.1026447600000000 ] - [ -0.0212280400000000, -0.0131887100000000, -0.1026526200000000 ] - [ -0.0212479700000000, -0.0132255600000000, -0.1026446300000000 ] - [ -0.0212306200000000, -0.0132124200000000, -0.1026385800000000 ] - [ 0.0090126500000000, -0.0089320300000000, -0.0001058700000000 ] - [ 0.0093542300000000, -0.0090910200000000, -0.0000226200000000 ] - [ 0.0091162000000000, -0.0090906200000000, 0.0002210600000000 ] - [ 0.0093149300000000, -0.0092009400000000, 0.0000591700000000 ] - [ -0.0069339500000000, -0.0074489800000000, 0.0008922600000000 ] - [ -0.0073840100000000, -0.0082438600000000, 0.0000049400000000 ] - [ -0.0073377000000000, -0.0082021400000000, 0.0000150500000000 ] - [ -0.0073695600000000, -0.0082502400000000, -0.0000113100000000 ] - [ -0.0093933400000000, -0.0091421000000000, 0.0000313700000000 ] - [ -0.0087680700000000, -0.0094336100000000, 0.0003385100000000 ] - [ -0.0092643300000000, -0.0091868400000000, -0.0000051600000000 ] - [ -0.0091699200000000, -0.0091713200000000, -0.0000033500000000 ] - [ -0.0212567500000000, -0.0131837800000000, 0.1026802000000000 ] - [ -0.0212138800000000, -0.0131855800000000, 0.1026556900000000 ] - [ -0.0212414100000000, -0.0131441800000000, 0.1026171300000000 ] - [ -0.0212363100000000, -0.0132041300000000, 0.1026364000000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0052864800000000, -0.0015847600000000, 0.0001944700000000 ] - [ 0.0057868600000000, -0.0016732500000000, -0.0000130600000000 ] - [ 0.0055586000000000, -0.0017388600000000, -0.0000159900000000 ] - [ 0.0056127400000000, -0.0017426600000000, 0.0000025500000000 ] - [ 0.0021460600000000, -0.0047956700000000, -0.0000259000000000 ] - [ 0.0021489400000000, -0.0048036600000000, -0.0000220900000000 ] - [ 0.0020275500000000, -0.0040713500000000, -0.0000719400000000 ] - [ 0.0021810900000000, -0.0047650300000000, 0.0000159600000000 ] - [ -0.0056203900000000, 0.0019170700000000, 0.0001390900000000 ] - [ -0.0055832900000000, 0.0018741900000000, 0.0000150200000000 ] - [ -0.0054401000000000, 0.0022518200000000, -0.0003759100000000 ] - [ -0.0056105900000000, 0.0018753800000000, -0.0000123800000000 ] - [ 0.0055517800000000, 0.0016697700000000, -0.0000291700000000 ] - [ 0.0055844900000000, 0.0016937700000000, -0.0000249400000000 ] - [ 0.0063994300000000, 0.0017593100000000, 0.0003133300000000 ] - [ 0.0049707400000000, 0.0014492300000000, 0.0000260200000000 ] - [ -0.0021687600000000, 0.0047556500000000, 0.0000147900000000 ] - [ -0.0025262900000000, 0.0042229700000000, -0.0002422800000000 ] - [ -0.0021636800000000, 0.0047430200000000, -0.0000030800000000 ] - [ -0.0021060100000000, 0.0047201300000000, -0.0000916400000000 ] - [ -0.0021986300000000, -0.0048229100000000, 0.0000370300000000 ] - [ -0.0020787400000000, -0.0048193300000000, 0.0001064200000000 ] - [ -0.0023088400000000, -0.0048443300000000, -0.0001013900000000 ] - [ -0.0020809700000000, -0.0048352800000000, -0.0001455400000000 ] - [ -0.0048157200000000, -0.0043769200000000, 0.0007469500000000 ] - [ -0.0055734300000000, -0.0019131900000000, -0.0000150200000000 ] - [ -0.0054072500000000, -0.0020815300000000, 0.0005347700000000 ] - [ -0.0055951300000000, -0.0019068600000000, 0.0000134700000000 ] - [ 0.0021843200000000, 0.0051255900000000, -0.0000315500000000 ] - [ 0.0021454900000000, 0.0049376600000000, -0.0000031700000000 ] - [ 0.0021546400000000, 0.0049523100000000, 0.0000135500000000 ] - [ 0.0021483200000000, 0.0049070400000000, 0.0000030500000000 ] - [ -0.0200554100000000, -0.0064642100000000, 0.0027556900000000 ] - [ -0.0209226400000000, -0.0056201100000000, -0.0000173500000000 ] - [ -0.0206337700000000, -0.0055176500000000, 0.0000605500000000 ] - [ -0.0208249500000000, -0.0056697900000000, -0.0000234600000000 ] - [ -0.0203250300000000, 0.0049637400000000, 0.0005855700000000 ] - [ -0.0207883900000000, 0.0054829800000000, 0.0000265400000000 ] - [ -0.0147842000000000, -0.0066656700000000, -0.0096778400000000 ] - [ -0.0206998500000000, 0.0052515400000000, 0.0001887300000000 ] - [ 0.0208456100000000, 0.0059900400000000, 0.0000241600000000 ] - [ 0.0209298900000000, 0.0060585000000000, 0.0000282000000000 ] - [ 0.0209244800000000, 0.0062498100000000, 0.0000085300000000 ] - [ 0.0208544200000000, 0.0060942800000000, -0.0000181800000000 ] - [ 0.0209184700000000, -0.0054210300000000, -0.0000958700000000 ] - [ 0.0204752200000000, -0.0054677900000000, -0.0001446700000000 ] - [ 0.0209397700000000, -0.0058388000000000, 0.0002593500000000 ] - [ 0.0204973900000000, -0.0056928300000000, 0.0002501200000000 ] - [ -0.0040262300000000, -0.0004095800000000, -0.0003764300000000 ] - [ -0.0039963900000000, -0.0000233200000000, -0.0000000200000000 ] - [ -0.0042212900000000, -0.0007027300000000, 0.0010229800000000 ] - [ -0.0039964100000000, 0.0000015700000000, -0.0000173400000000 ] - [ 0.0039946900000000, 0.0000636700000000, 0.0000128000000000 ] - [ 0.0039929900000000, 0.0000379200000000, 0.0000181600000000 ] - [ 0.0039297600000000, 0.0000998300000000, -0.0000222500000000 ] - [ 0.0040101100000000, 0.0000495300000000, -0.0000085900000000 ] - [ -0.0056031600000000, -0.0955209000000000, 0.0094977400000000 ] - [ -0.0040043200000000, -0.0000173700000000, 0.0000057000000000 ] - [ -0.0039596100000000, 0.0000270300000000, 0.0000083300000000 ] - [ -0.0040003700000000, -0.0000156400000000, 0.0000017500000000 ] - [ 0.0039413000000000, 0.0001263700000000, 0.0000209200000000 ] - [ 0.0040088500000000, 0.0000534400000000, 0.0000028700000000 ] - [ 0.0039867300000000, 0.0000266800000000, -0.0000060400000000 ] - [ 0.0039883200000000, 0.0000230500000000, -0.0000135800000000 ] - [ 0.0151581200000000, 0.1095614600000000, -0.1006552700000000 ] - [ 0.0211951000000000, -0.0131665500000000, -0.1026757800000000 ] - [ 0.0214565200000000, -0.0138469300000000, -0.1030527900000000 ] - [ 0.0212409900000000, -0.0132197300000000, -0.1026630800000000 ] - [ -0.0074004400000000, 0.0088097500000000, 0.0000347500000000 ] - [ -0.0073857300000000, 0.0085330900000000, 0.0000180700000000 ] - [ -0.0039319600000000, 0.0039505400000000, -0.0052151400000000 ] - [ -0.0074849300000000, 0.0086584300000000, -0.0000347800000000 ] - [ -0.0212739200000000, 0.0131621700000000, -0.1025713100000000 ] - [ -0.0211776600000000, 0.0132170800000000, -0.1025686000000000 ] - [ -0.0213472500000000, 0.0131618100000000, -0.1028204600000000 ] - [ -0.0211528100000000, 0.0132169000000000, -0.1027045000000000 ] - [ -0.0092039200000000, 0.0093155900000000, -0.0000288600000000 ] - [ -0.0093820000000000, 0.0093738200000000, -0.0001050600000000 ] - [ -0.0091488200000000, 0.0096918700000000, -0.0001600000000000 ] - [ -0.0110094400000000, 0.0115177900000000, 0.0016993900000000 ] - [ 0.0204098700000000, -0.0106648700000000, 0.1018565000000000 ] - [ 0.0212389200000000, -0.0132113900000000, 0.1026379100000000 ] - [ 0.0208327000000000, -0.0099611400000000, 0.1035285700000000 ] - [ 0.0212069400000000, -0.0131699000000000, 0.1028168000000000 ] - [ 0.0211516000000000, 0.0133100000000000, 0.1025661300000000 ] - [ 0.0212678200000000, 0.0132937800000000, 0.1026688600000000 ] - [ 0.0217492900000000, 0.0005892600000000, 0.1013181900000000 ] - [ 0.0212607600000000, 0.0133055800000000, 0.1026885300000000 ] - [ 0.0073743100000000, 0.0081338500000000, -0.0000314000000000 ] - [ 0.0072825700000000, 0.0080980800000000, -0.0000648700000000 ] - [ 0.0074437700000000, 0.0078827500000000, 0.0000843800000000 ] - [ 0.0072724800000000, 0.0080417000000000, 0.0000514200000000 ] - [ 0.0092176400000000, 0.0090795200000000, -0.0000412100000000 ] - [ 0.0092655000000000, 0.0091191800000000, -0.0000072500000000 ] - [ 0.0092393700000000, 0.0089539600000000, 0.0000121800000000 ] - [ 0.0092791400000000, 0.0090455100000000, 0.0000003100000000 ] - [ 0.0069566500000000, -0.0086091200000000, 0.0003428700000000 ] - [ 0.0077165400000000, -0.0085209900000000, 0.0001900100000000 ] - [ 0.0072795600000000, -0.0082357900000000, -0.0001525800000000 ] - [ 0.0075584200000000, -0.0082489200000000, -0.0002458600000000 ] - [ -0.0212698400000000, 0.0132810600000000, 0.1026080700000000 ] - [ -0.0212072400000000, 0.0132775100000000, 0.1026054900000000 ] - [ -0.0213121500000000, 0.0130906500000000, 0.1027204800000000 ] - [ -0.0211409000000000, 0.0131960000000000, 0.1026594400000000 ] - [ 0.0214149900000000, 0.0133307700000000, -0.1030477700000000 ] - [ 0.0212388600000000, 0.0132902500000000, -0.1027037500000000 ] - [ 0.0212659100000000, 0.0133345800000000, -0.1027883800000000 ] - [ 0.0212600400000000, 0.0132904700000000, -0.1026543600000000 ] - [ -0.0212807800000000, -0.0134811200000000, -0.1026930100000000 ] - [ -0.0213011400000000, -0.0134058400000000, -0.1026851500000000 ] - [ -0.0212811000000000, -0.0133684500000000, -0.1026933500000000 ] - [ -0.0212985500000000, -0.0133816400000000, -0.1026992900000000 ] - [ 0.0094739000000000, -0.0094908500000000, 0.0001065300000000 ] - [ 0.0091290800000000, -0.0093286400000000, 0.0000225800000000 ] - [ 0.0093697900000000, -0.0093311000000000, -0.0002239800000000 ] - [ 0.0091679400000000, -0.0092198800000000, -0.0000603200000000 ] - [ -0.0077931400000000, -0.0092031700000000, -0.0008917000000000 ] - [ -0.0073404600000000, -0.0084117000000000, -0.0000047000000000 ] - [ -0.0073890300000000, -0.0084531800000000, -0.0000139700000000 ] - [ -0.0073560800000000, -0.0084025500000000, 0.0000113100000000 ] - [ -0.0090852700000000, -0.0092793800000000, -0.0000299400000000 ] - [ -0.0097227000000000, -0.0089928500000000, -0.0003438500000000 ] - [ -0.0092194400000000, -0.0092329200000000, 0.0000056000000000 ] - [ -0.0093160300000000, -0.0092479800000000, 0.0000045400000000 ] - [ -0.0212721100000000, -0.0134104600000000, 0.1026581000000000 ] - [ -0.0213152600000000, -0.0134087000000000, 0.1026825200000000 ] - [ -0.0212878300000000, -0.0134505600000000, 0.1027219100000000 ] - [ -0.0212928900000000, -0.0133903400000000, 0.1027024300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0056479900000000, -0.0019520600000000, -0.0000351100000000 ] - [ 0.0055161100000000, -0.0019215900000000, 0.0000114800000000 ] - [ 0.0055299400000000, -0.0017522000000000, -0.0000384300000000 ] - [ 0.0056236800000000, -0.0017700800000000, -0.0000091300000000 ] - [ 0.0021151300000000, -0.0047894400000000, -0.0000617300000000 ] - [ 0.0021625400000000, -0.0048148900000000, -0.0000742200000000 ] - [ 0.0021662000000000, -0.0051098900000000, 0.0000717000000000 ] - [ 0.0021515900000000, -0.0048695400000000, 0.0000723100000000 ] - [ -0.0056048600000000, 0.0017443600000000, -0.0001307600000000 ] - [ -0.0055749000000000, 0.0017981300000000, -0.0000531400000000 ] - [ -0.0056256500000000, 0.0016658400000000, 0.0002554900000000 ] - [ -0.0055627000000000, 0.0018198200000000, 0.0000523300000000 ] - [ 0.0056489500000000, 0.0019135600000000, -0.0001900600000000 ] - [ 0.0055500700000000, 0.0018661400000000, -0.0000817600000000 ] - [ 0.0055301900000000, 0.0019508000000000, 0.0008169800000000 ] - [ 0.0059334600000000, 0.0013601800000000, 0.0001215200000000 ] - [ -0.0011946800000000, 0.0047121500000000, -0.0004163100000000 ] - [ -0.0027374200000000, 0.0048285300000000, 0.0003611400000000 ] - [ -0.0023913900000000, 0.0048787200000000, -0.0002503700000000 ] - [ -0.0018492600000000, 0.0049041800000000, -0.0006675900000000 ] - [ -0.0020784200000000, -0.0048666500000000, -0.0001582200000000 ] - [ -0.0022210400000000, -0.0048796100000000, -0.0002411700000000 ] - [ -0.0019998300000000, -0.0048236500000000, 0.0003213700000000 ] - [ -0.0022815600000000, -0.0043426000000000, 0.0004220600000000 ] - [ -0.0053972800000000, -0.0024718800000000, 0.0007141000000000 ] - [ -0.0054857600000000, -0.0018288800000000, 0.0000690100000000 ] - [ -0.0055433100000000, -0.0022533800000000, -0.0004356100000000 ] - [ -0.0055696200000000, -0.0018499900000000, -0.0000765400000000 ] - [ 0.0021199000000000, 0.0047812100000000, 0.0000029500000000 ] - [ 0.0021533200000000, 0.0048263700000000, 0.0000066800000000 ] - [ 0.0021418400000000, 0.0048241100000000, -0.0000066000000000 ] - [ 0.0021517700000000, 0.0048067200000000, -0.0000056700000000 ] - [ -0.0208166400000000, -0.0071565700000000, -0.0008062000000000 ] - [ -0.0203520600000000, -0.0058989600000000, 0.0001960300000000 ] - [ -0.0207497900000000, -0.0055701100000000, -0.0008589100000000 ] - [ -0.0208760800000000, -0.0056868400000000, -0.0001318700000000 ] - [ -0.0214367800000000, 0.0059986200000000, -0.0011222000000000 ] - [ -0.0205944300000000, 0.0058669600000000, -0.0002731000000000 ] - [ -0.0617883200000000, 0.0178227900000000, 0.0672685500000000 ] - [ -0.0202814600000000, 0.0056229300000000, 0.0003006600000000 ] - [ 0.0208163700000000, 0.0057034900000000, -0.0001228800000000 ] - [ 0.0207921000000000, 0.0057018900000000, -0.0000820200000000 ] - [ 0.0208082700000000, 0.0056554700000000, 0.0000923300000000 ] - [ 0.0208036600000000, 0.0057126600000000, 0.0000795300000000 ] - [ 0.0205435100000000, -0.0050258300000000, 0.0002944700000000 ] - [ 0.0207940100000000, -0.0056036300000000, 0.0000965200000000 ] - [ 0.0208989900000000, -0.0060544800000000, -0.0000890600000000 ] - [ 0.0209481200000000, -0.0060558100000000, -0.0000873600000000 ] - [ -0.0039972000000000, 0.0005711400000000, 0.0002705400000000 ] - [ -0.0039838800000000, -0.0000053600000000, 0.0000149900000000 ] - [ -0.0040561300000000, 0.0001814900000000, -0.0007803600000000 ] - [ -0.0040530500000000, 0.0000790100000000, -0.0000447500000000 ] - [ 0.0040169100000000, 0.0000041000000000, 0.0000334800000000 ] - [ 0.0039929400000000, -0.0000029300000000, 0.0000097600000000 ] - [ 0.0040145400000000, -0.0000353000000000, -0.0000045700000000 ] - [ 0.0039771500000000, -0.0000252600000000, -0.0000007000000000 ] - [ -0.0066339300000000, -0.0105447800000000, 0.0127292100000000 ] - [ -0.0040012800000000, 0.0000378100000000, 0.0000063200000000 ] - [ -0.0039788300000000, -0.0001577000000000, -0.0002500600000000 ] - [ -0.0040002000000000, 0.0000071800000000, -0.0000010800000000 ] - [ 0.0040234400000000, -0.0000307300000000, -0.0000415800000000 ] - [ 0.0039888000000000, -0.0000255000000000, -0.0000347500000000 ] - [ 0.0039885200000000, -0.0000016200000000, 0.0000233700000000 ] - [ 0.0039793000000000, -0.0000031600000000, 0.0000264100000000 ] - [ 0.0669409800000000, -0.0144899400000000, -0.1914479100000000 ] - [ 0.0211412100000000, -0.0132890100000000, -0.1030156800000000 ] - [ 0.0202299200000000, -0.0129014500000000, -0.1012973800000000 ] - [ 0.0212086500000000, -0.0133023700000000, -0.1025369000000000 ] - [ -0.0072693400000000, 0.0080167800000000, 0.0003210500000000 ] - [ -0.0074108000000000, 0.0082804500000000, 0.0000937600000000 ] - [ -0.0068080800000000, 0.0097257600000000, -0.0014621800000000 ] - [ -0.0074439700000000, 0.0083505900000000, -0.0000894600000000 ] - [ -0.0212003000000000, 0.0131455700000000, -0.1026339500000000 ] - [ -0.0212554500000000, 0.0132614400000000, -0.1026649700000000 ] - [ -0.0212711900000000, 0.0133936800000000, -0.1026339000000000 ] - [ -0.0213218900000000, 0.0133963800000000, -0.1026646900000000 ] - [ -0.0093624400000000, 0.0091376600000000, 0.0001693900000000 ] - [ -0.0090580400000000, 0.0092503100000000, 0.0003851000000000 ] - [ -0.0092808500000000, 0.0091684500000000, -0.0003954300000000 ] - [ -0.0123326000000000, 0.0083162700000000, 0.0000859100000000 ] - [ 0.0220754000000000, -0.0140899300000000, 0.1094870100000000 ] - [ 0.0211764500000000, -0.0133274500000000, 0.1028134100000000 ] - [ 0.0214451000000000, -0.0124239800000000, 0.1101032900000000 ] - [ 0.0206805900000000, -0.0131466200000000, 0.1029122700000000 ] - [ 0.0214680600000000, 0.0134002400000000, 0.1031117400000000 ] - [ 0.0212909400000000, 0.0132964200000000, 0.1027512700000000 ] - [ 0.0216989700000000, 0.0146252500000000, 0.0973201700000000 ] - [ 0.0211731300000000, 0.0132775100000000, 0.1025343800000000 ] - [ 0.0073548100000000, 0.0083795400000000, 0.0000631500000000 ] - [ 0.0073754700000000, 0.0083920200000000, 0.0000614400000000 ] - [ 0.0073345200000000, 0.0084206800000000, -0.0000798500000000 ] - [ 0.0073999700000000, 0.0083727800000000, -0.0000670000000000 ] - [ 0.0092491200000000, 0.0092296700000000, 0.0000422300000000 ] - [ 0.0092275100000000, 0.0092302700000000, 0.0000416700000000 ] - [ 0.0092507200000000, 0.0092832900000000, -0.0000391600000000 ] - [ 0.0092224400000000, 0.0092482300000000, -0.0000368500000000 ] - [ 0.0074083700000000, -0.0091007600000000, -0.0000981600000000 ] - [ 0.0074296000000000, -0.0085545100000000, -0.0001166300000000 ] - [ 0.0074165900000000, -0.0080581800000000, 0.0000945500000000 ] - [ 0.0072665200000000, -0.0080687000000000, 0.0001498500000000 ] - [ -0.0213030500000000, 0.0133565900000000, 0.1027480100000000 ] - [ -0.0213124400000000, 0.0133592700000000, 0.1027362800000000 ] - [ -0.0211978100000000, 0.0132452300000000, 0.1025543100000000 ] - [ -0.0212611500000000, 0.0133061900000000, 0.1025958100000000 ] - [ 0.0211961200000000, 0.0131701600000000, -0.1021310400000000 ] - [ 0.0212058600000000, 0.0133114300000000, -0.1026335100000000 ] - [ 0.0210686000000000, 0.0129238100000000, -0.1021315200000000 ] - [ 0.0212451100000000, 0.0132628100000000, -0.1026328900000000 ] - [ -0.0212830800000000, -0.0132726300000000, -0.1026969200000000 ] - [ -0.0212710700000000, -0.0132803800000000, -0.1026905900000000 ] - [ -0.0212440000000000, -0.0132723400000000, -0.1026205900000000 ] - [ -0.0212469700000000, -0.0132663100000000, -0.1026301500000000 ] - [ 0.0092983500000000, -0.0092625500000000, -0.0000698000000000 ] - [ 0.0091444500000000, -0.0094603000000000, -0.0000624200000000 ] - [ 0.0091861000000000, -0.0090901300000000, 0.0000810300000000 ] - [ 0.0092744700000000, -0.0091157100000000, 0.0000314800000000 ] - [ -0.0075566300000000, -0.0082547800000000, -0.0000273800000000 ] - [ -0.0074403900000000, -0.0082401000000000, -0.0000345100000000 ] - [ -0.0074048200000000, -0.0085922400000000, 0.0001892500000000 ] - [ -0.0073632900000000, -0.0083938300000000, 0.0000279700000000 ] - [ -0.0095855200000000, -0.0089986700000000, -0.0000470000000000 ] - [ -0.0088699900000000, -0.0090274100000000, 0.0002038100000000 ] - [ -0.0091936400000000, -0.0092691000000000, 0.0000287300000000 ] - [ -0.0092902400000000, -0.0093518700000000, 0.0002241200000000 ] - [ -0.0212845600000000, -0.0133078300000000, 0.1027072400000000 ] - [ -0.0212671500000000, -0.0132832200000000, 0.1026927800000000 ] - [ -0.0212540700000000, -0.0132442800000000, 0.1026180900000000 ] - [ -0.0212508300000000, -0.0132635600000000, 0.1026304200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0055190600000000, -0.0016732200000000, 0.0000363500000000 ] - [ 0.0056538000000000, -0.0017039700000000, -0.0000111600000000 ] - [ 0.0056394400000000, -0.0018747400000000, 0.0000386900000000 ] - [ 0.0055443100000000, -0.0018566700000000, 0.0000093900000000 ] - [ 0.0021717400000000, -0.0048588600000000, 0.0000621900000000 ] - [ 0.0021249700000000, -0.0048337100000000, 0.0000745200000000 ] - [ 0.0021207800000000, -0.0045394100000000, -0.0000710700000000 ] - [ 0.0021359100000000, -0.0047796000000000, -0.0000719400000000 ] - [ -0.0055638500000000, 0.0018820200000000, 0.0001329700000000 ] - [ -0.0055935200000000, 0.0018281800000000, 0.0000537600000000 ] - [ -0.0055421000000000, 0.0019620700000000, -0.0002582000000000 ] - [ -0.0056058700000000, 0.0018066200000000, -0.0000522100000000 ] - [ 0.0055201200000000, 0.0017132400000000, 0.0001916100000000 ] - [ 0.0056180000000000, 0.0017607500000000, 0.0000823800000000 ] - [ 0.0056345200000000, 0.0016644200000000, -0.0008238800000000 ] - [ 0.0052347200000000, 0.0022672400000000, -0.0001214200000000 ] - [ -0.0030889100000000, 0.0049341600000000, 0.0004207200000000 ] - [ -0.0015315500000000, 0.0048234300000000, -0.0003510200000000 ] - [ -0.0018903400000000, 0.0047695000000000, 0.0002500200000000 ] - [ -0.0024448800000000, 0.0047441100000000, 0.0006695500000000 ] - [ -0.0022087500000000, -0.0047827300000000, 0.0001593200000000 ] - [ -0.0020662500000000, -0.0047702000000000, 0.0002438100000000 ] - [ -0.0022883000000000, -0.0048238600000000, -0.0003231900000000 ] - [ -0.0020057900000000, -0.0053071600000000, -0.0004247800000000 ] - [ -0.0057701100000000, -0.0011741800000000, -0.0007198900000000 ] - [ -0.0056819000000000, -0.0017975600000000, -0.0000680800000000 ] - [ -0.0056276900000000, -0.0013647700000000, 0.0004369100000000 ] - [ -0.0055983500000000, -0.0017768800000000, 0.0000761500000000 ] - [ 0.0021674900000000, 0.0048687000000000, -0.0000026500000000 ] - [ 0.0021340100000000, 0.0048229700000000, -0.0000062200000000 ] - [ 0.0021452700000000, 0.0048243600000000, 0.0000068400000000 ] - [ 0.0021356100000000, 0.0048422600000000, 0.0000059300000000 ] - [ -0.0208063900000000, -0.0043726700000000, 0.0008219400000000 ] - [ -0.0212710000000000, -0.0056324300000000, -0.0001952500000000 ] - [ -0.0208740700000000, -0.0059632600000000, 0.0008606100000000 ] - [ -0.0207447100000000, -0.0058452800000000, 0.0001310400000000 ] - [ -0.0201741600000000, 0.0055306400000000, 0.0011726000000000 ] - [ -0.0210263400000000, 0.0056649500000000, 0.0002728100000000 ] - [ 0.0220319800000000, -0.0070104200000000, -0.0695720200000000 ] - [ -0.0213505800000000, 0.0059021400000000, -0.0002929300000000 ] - [ 0.0208063200000000, 0.0058286200000000, 0.0001235700000000 ] - [ 0.0208306100000000, 0.0058302800000000, 0.0000827700000000 ] - [ 0.0208148000000000, 0.0058779100000000, -0.0000923500000000 ] - [ 0.0208192900000000, 0.0058195100000000, -0.0000798700000000 ] - [ 0.0210761100000000, -0.0065026300000000, -0.0002923400000000 ] - [ 0.0208286000000000, -0.0059298100000000, -0.0000957600000000 ] - [ 0.0207229500000000, -0.0054738200000000, 0.0000886500000000 ] - [ 0.0206742500000000, -0.0054750500000000, 0.0000874000000000 ] - [ -0.0039836100000000, -0.0005582700000000, -0.0002658500000000 ] - [ -0.0039985600000000, 0.0000050400000000, -0.0000146000000000 ] - [ -0.0039241500000000, -0.0001919500000000, 0.0007773500000000 ] - [ -0.0039295700000000, -0.0000793100000000, 0.0000449500000000 ] - [ 0.0039657900000000, -0.0000039600000000, -0.0000330600000000 ] - [ 0.0039895700000000, 0.0000029500000000, -0.0000093100000000 ] - [ 0.0039677100000000, 0.0000352900000000, 0.0000052200000000 ] - [ 0.0040052700000000, 0.0000252200000000, 0.0000012200000000 ] - [ -0.0013104400000000, 0.0102270500000000, -0.0126549400000000 ] - [ -0.0039809800000000, -0.0000380500000000, -0.0000059400000000 ] - [ -0.0040030300000000, 0.0001523700000000, 0.0002491200000000 ] - [ -0.0039820300000000, -0.0000071600000000, 0.0000013100000000 ] - [ 0.0039591000000000, 0.0000307700000000, 0.0000417500000000 ] - [ 0.0039935300000000, 0.0000255000000000, 0.0000351900000000 ] - [ 0.0039938100000000, 0.0000017000000000, -0.0000231200000000 ] - [ 0.0040029800000000, 0.0000035300000000, -0.0000263700000000 ] - [ -0.0263734800000000, -0.0109558800000000, -0.0116445700000000 ] - [ 0.0213899100000000, -0.0133041900000000, -0.1023222800000000 ] - [ 0.0223050600000000, -0.0136896300000000, -0.1040417200000000 ] - [ 0.0213197200000000, -0.0132907100000000, -0.1028005800000000 ] - [ -0.0074546700000000, 0.0086294100000000, -0.0003242000000000 ] - [ -0.0073157200000000, 0.0083721500000000, -0.0000934100000000 ] - [ -0.0079110700000000, 0.0068888000000000, 0.0014410400000000 ] - [ -0.0072810000000000, 0.0083042600000000, 0.0000893600000000 ] - [ -0.0213276700000000, 0.0134467400000000, -0.1027032600000000 ] - [ -0.0212734300000000, 0.0133319100000000, -0.1026728000000000 ] - [ -0.0212573100000000, 0.0131988700000000, -0.1027031800000000 ] - [ -0.0212066300000000, 0.0131965700000000, -0.1026724900000000 ] - [ -0.0091216200000000, 0.0092824900000000, -0.0001686700000000 ] - [ -0.0094174800000000, 0.0091719300000000, -0.0003888700000000 ] - [ -0.0091938100000000, 0.0092572700000000, 0.0003936800000000 ] - [ -0.0061032700000000, 0.0101124500000000, -0.0000777800000000 ] - [ 0.0204104900000000, -0.0125029400000000, 0.0958946400000000 ] - [ 0.0213503700000000, -0.0132657000000000, 0.1025250300000000 ] - [ 0.0210778200000000, -0.0141765000000000, 0.0950906900000000 ] - [ 0.0218507100000000, -0.0134443300000000, 0.1024299800000000 ] - [ 0.0210613500000000, 0.0131954400000000, 0.1022256700000000 ] - [ 0.0212377400000000, 0.0132967200000000, 0.1025864900000000 ] - [ 0.0208320400000000, 0.0119326200000000, 0.1080114900000000 ] - [ 0.0213555200000000, 0.0133154400000000, 0.1028034500000000 ] - [ 0.0073713900000000, 0.0082725300000000, -0.0000633500000000 ] - [ 0.0073504300000000, 0.0082603300000000, -0.0000618800000000 ] - [ 0.0073919000000000, 0.0082300200000000, 0.0000809300000000 ] - [ 0.0073258800000000, 0.0082795400000000, 0.0000679800000000 ] - [ 0.0092347300000000, 0.0091902200000000, -0.0000426100000000 ] - [ 0.0092561300000000, 0.0091899100000000, -0.0000417900000000 ] - [ 0.0092327000000000, 0.0091366900000000, 0.0000395600000000 ] - [ 0.0092617400000000, 0.0091714500000000, 0.0000368900000000 ] - [ 0.0073207500000000, -0.0075557000000000, 0.0000968600000000 ] - [ 0.0072956400000000, -0.0080960600000000, 0.0001166400000000 ] - [ 0.0073089400000000, -0.0085975600000000, -0.0000936900000000 ] - [ 0.0074601600000000, -0.0085848800000000, -0.0001486300000000 ] - [ -0.0212255700000000, 0.0132358200000000, 0.1025900500000000 ] - [ -0.0212161400000000, 0.0132335100000000, 0.1026016300000000 ] - [ -0.0213307000000000, 0.0133474800000000, 0.1027835900000000 ] - [ -0.0212677400000000, 0.0132872700000000, 0.1027422500000000 ] - [ 0.0213320300000000, 0.0134142100000000, -0.1032047700000000 ] - [ 0.0213229200000000, 0.0132817600000000, -0.1027048400000000 ] - [ 0.0214581400000000, 0.0136697100000000, -0.1032052400000000 ] - [ 0.0212834000000000, 0.0133298900000000, -0.1027041700000000 ] - [ -0.0212454200000000, -0.0133209200000000, -0.1026400100000000 ] - [ -0.0212576800000000, -0.0133129000000000, -0.1026464000000000 ] - [ -0.0212847800000000, -0.0133210400000000, -0.1027167400000000 ] - [ -0.0212817000000000, -0.0133269700000000, -0.1027070200000000 ] - [ 0.0091849700000000, -0.0091570500000000, 0.0000696300000000 ] - [ 0.0093379600000000, -0.0089625000000000, 0.0000618900000000 ] - [ 0.0092985800000000, -0.0093305100000000, -0.0000805900000000 ] - [ 0.0092083900000000, -0.0093059500000000, -0.0000311900000000 ] - [ -0.0071701800000000, -0.0084013800000000, 0.0000238600000000 ] - [ -0.0072855500000000, -0.0084129900000000, 0.0000347500000000 ] - [ -0.0073203200000000, -0.0080568100000000, -0.0001890900000000 ] - [ -0.0073628900000000, -0.0082581900000000, -0.0000271900000000 ] - [ -0.0088968800000000, -0.0094212800000000, 0.0000473900000000 ] - [ -0.0096177900000000, -0.0093934300000000, -0.0002060000000000 ] - [ -0.0092917800000000, -0.0091504900000000, -0.0000274800000000 ] - [ -0.0091913500000000, -0.0090681000000000, -0.0002237900000000 ] - [ -0.0212441500000000, -0.0132857800000000, 0.1026309800000000 ] - [ -0.0212615000000000, -0.0133100900000000, 0.1026454500000000 ] - [ -0.0212749800000000, -0.0133491800000000, 0.1027208300000000 ] - [ -0.0212779100000000, -0.0133297100000000, 0.1027083700000000 ]- atom: 69 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0055207000000000, -0.0017885700000000, -0.0000270400000000 ] - [ 0.0056285200000000, -0.0017665700000000, 0.0000182300000000 ] - [ 0.0055207000000000, -0.0017885700000000, 0.0000270400000000 ] - [ 0.0056285200000000, -0.0017665700000000, -0.0000182300000000 ] - [ 0.0022322600000000, -0.0052451400000000, 0.0000000000000000 ] - [ 0.0019431400000000, -0.0048505500000000, 0.0000000000000000 ] - [ 0.0022564900000000, -0.0048498400000000, 0.0000000000000000 ] - [ 0.0020389000000000, -0.0048286700000000, 0.0000000000000000 ] - [ -0.0055075900000000, 0.0019112500000000, 0.0000000000000000 ] - [ -0.0056543500000000, 0.0018139000000000, 0.0000000000000000 ] - [ -0.0055481600000000, 0.0018723300000000, 0.0000000000000000 ] - [ -0.0056222300000000, 0.0018292100000000, 0.0000000000000000 ] - [ 0.0103603800000000, 0.0008653200000000, 0.0000000000000000 ] - [ 0.0100146700000000, 0.0033569200000000, 0.0000000000000000 ] - [ 0.0055367300000000, 0.0018002600000000, 0.0000000000000000 ] - [ 0.0056049800000000, 0.0017232500000000, 0.0000000000000000 ] - [ -0.0023270400000000, 0.0048742600000000, -0.0000484600000000 ] - [ -0.0019184200000000, 0.0045870300000000, 0.0004346900000000 ] - [ -0.0023270400000000, 0.0048742600000000, 0.0000484600000000 ] - [ -0.0019184200000000, 0.0045870300000000, -0.0004346900000000 ] - [ -0.0022921200000000, -0.0047929900000000, 0.0000000000000000 ] - [ -0.0019388900000000, -0.0052710500000000, 0.0000000000000000 ] - [ -0.0022086600000000, -0.0048197000000000, 0.0000000000000000 ] - [ -0.0020690500000000, -0.0047984200000000, 0.0000000000000000 ] - [ -0.0047445100000000, -0.0019951400000000, 0.0001443600000000 ] - [ -0.0058763900000000, -0.0018012700000000, 0.0000662500000000 ] - [ -0.0047445100000000, -0.0019951400000000, -0.0001443600000000 ] - [ -0.0058763900000000, -0.0018012700000000, -0.0000662500000000 ] - [ 0.0022244200000000, 0.0049120100000000, 0.0000062800000000 ] - [ 0.0020681000000000, 0.0048192100000000, -0.0000064300000000 ] - [ 0.0022244200000000, 0.0049120100000000, -0.0000062800000000 ] - [ 0.0020681000000000, 0.0048192100000000, 0.0000064300000000 ] - [ -0.0202919200000000, -0.0056018100000000, -0.0003015000000000 ] - [ -0.0209815900000000, -0.0057610000000000, 0.0001184200000000 ] - [ -0.0202919200000000, -0.0056018100000000, 0.0003015000000000 ] - [ -0.0209815900000000, -0.0057610000000000, -0.0001184200000000 ] - [ -0.0077956000000000, 0.0034297600000000, 0.0000000000000000 ] - [ -0.0218832300000000, 0.0056107300000000, 0.0000000000000000 ] - [ -0.0201790400000000, 0.0056793000000000, 0.0000000000000000 ] - [ -0.0210213900000000, 0.0057486700000000, 0.0000000000000000 ] - [ 0.0206633100000000, 0.0058316100000000, 0.0000000000000000 ] - [ 0.0210155700000000, 0.0058262500000000, 0.0000000000000000 ] - [ 0.0207126400000000, 0.0057988600000000, 0.0000000000000000 ] - [ 0.0209645700000000, 0.0058948400000000, 0.0000000000000000 ] - [ 0.0205523700000000, -0.0062757100000000, -0.0001750700000000 ] - [ 0.0208973700000000, -0.0046464800000000, 0.0004090200000000 ] - [ 0.0205523700000000, -0.0062757100000000, 0.0001750700000000 ] - [ 0.0208973700000000, -0.0046464800000000, -0.0004090200000000 ] - [ -0.0039638800000000, 0.0001409700000000, 0.0011295300000000 ] - [ -0.0039034700000000, -0.0000498600000000, -0.0000124800000000 ] - [ -0.0040186000000000, -0.0000366700000000, -0.0000340700000000 ] - [ -0.0039713600000000, -0.0000168500000000, 0.0000021500000000 ] - [ 0.0040315800000000, -0.0001079600000000, 0.0000663900000000 ] - [ 0.0040657700000000, 0.0001094800000000, -0.0000533200000000 ] - [ 0.0039729200000000, -0.0000066200000000, -0.0000189800000000 ] - [ 0.0040294300000000, 0.0000251300000000, 0.0000518000000000 ] - [ -0.0040186000000000, -0.0000366700000000, 0.0000340700000000 ] - [ -0.0039713600000000, -0.0000168500000000, -0.0000021500000000 ] - [ -0.0039638800000000, 0.0001409700000000, -0.0011295300000000 ] - [ -0.0039034700000000, -0.0000498600000000, 0.0000124800000000 ] - [ 0.0039729200000000, -0.0000066200000000, 0.0000189800000000 ] - [ 0.0040294300000000, 0.0000251300000000, -0.0000518000000000 ] - [ 0.0040315800000000, -0.0001079600000000, -0.0000663900000000 ] - [ 0.0040657700000000, 0.0001094800000000, 0.0000533200000000 ] - [ 0.0210402000000000, -0.0132569100000000, -0.1025752800000000 ] - [ 0.0213196700000000, -0.0132730600000000, -0.1027164800000000 ] - [ 0.0199339600000000, -0.0166972400000000, -0.1021128900000000 ] - [ 0.0215889800000000, -0.0131730200000000, -0.1027500700000000 ] - [ -0.0300731500000000, 0.0128882600000000, 0.0000000000000000 ] - [ -0.0058807600000000, 0.0082821800000000, 0.0000000000000000 ] - [ -0.0076467600000000, 0.0085317000000000, 0.0000000000000000 ] - [ -0.0072375000000000, 0.0083412600000000, 0.0000000000000000 ] - [ -0.0212670200000000, 0.0137000700000000, -0.1027123000000000 ] - [ -0.0212156200000000, 0.0129444200000000, -0.1027359200000000 ] - [ -0.0212739100000000, 0.0133789400000000, -0.1027227800000000 ] - [ -0.0212202600000000, 0.0131016200000000, -0.1025718400000000 ] - [ -0.0086529000000000, 0.0090608800000000, 0.0000000000000000 ] - [ -0.0099852400000000, 0.0146273400000000, 0.0000000000000000 ] - [ -0.0091090800000000, 0.0092391900000000, 0.0000000000000000 ] - [ -0.0094564600000000, 0.0092244600000000, 0.0000000000000000 ] - [ 0.0199339600000000, -0.0166972400000000, 0.1021128900000000 ] - [ 0.0215889800000000, -0.0131730200000000, 0.1027500700000000 ] - [ 0.0210402000000000, -0.0132569100000000, 0.1025752800000000 ] - [ 0.0213196700000000, -0.0132730600000000, 0.1027164800000000 ] - [ 0.0210512300000000, 0.0128655300000000, 0.1028616300000000 ] - [ 0.0213134300000000, 0.0133180300000000, 0.1027464400000000 ] - [ 0.0212033600000000, 0.0132700900000000, 0.1027116200000000 ] - [ 0.0212846100000000, 0.0133027500000000, 0.1026691800000000 ] - [ 0.0074275600000000, 0.0083070600000000, 0.0000000000000000 ] - [ 0.0072970700000000, 0.0082603100000000, 0.0000000000000000 ] - [ 0.0073992300000000, 0.0083100100000000, 0.0000000000000000 ] - [ 0.0073090800000000, 0.0082067300000000, 0.0000000000000000 ] - [ 0.0091245700000000, 0.0091919700000000, 0.0000000000000000 ] - [ 0.0093421300000000, 0.0091740300000000, 0.0000000000000000 ] - [ 0.0091739000000000, 0.0091706500000000, 0.0000000000000000 ] - [ 0.0093080300000000, 0.0091863800000000, 0.0000000000000000 ] - [ 0.0076160200000000, -0.0080546500000000, 0.0003640300000000 ] - [ 0.0077231500000000, -0.0088705000000000, -0.0009906100000000 ] - [ 0.0076160200000000, -0.0080546500000000, -0.0003640300000000 ] - [ 0.0077231500000000, -0.0088705000000000, 0.0009906100000000 ] - [ -0.0212670200000000, 0.0137000700000000, 0.1027123000000000 ] - [ -0.0212156200000000, 0.0129444200000000, 0.1027359200000000 ] - [ -0.0212739100000000, 0.0133789400000000, 0.1027227800000000 ] - [ -0.0212202600000000, 0.0131016200000000, 0.1025718400000000 ] - [ 0.0210512300000000, 0.0128655300000000, -0.1028616300000000 ] - [ 0.0213134300000000, 0.0133180300000000, -0.1027464400000000 ] - [ 0.0212033600000000, 0.0132700900000000, -0.1027116200000000 ] - [ 0.0212846100000000, 0.0133027500000000, -0.1026691800000000 ] - [ -0.0212411300000000, -0.0132850500000000, -0.1026606900000000 ] - [ -0.0213122000000000, -0.0133763500000000, -0.1026815700000000 ] - [ -0.0212408600000000, -0.0132155700000000, -0.1026402000000000 ] - [ -0.0213191200000000, -0.0133864000000000, -0.1027059300000000 ] - [ 0.0090067600000000, -0.0094016100000000, -0.0001061900000000 ] - [ 0.0094316300000000, -0.0090932600000000, 0.0000172000000000 ] - [ 0.0090067600000000, -0.0094016100000000, 0.0001061900000000 ] - [ 0.0094316300000000, -0.0090932600000000, -0.0000172000000000 ] - [ -0.0074753700000000, -0.0084971300000000, 0.0000611800000000 ] - [ -0.0073093200000000, -0.0083167500000000, -0.0000192700000000 ] - [ -0.0074753700000000, -0.0084971300000000, -0.0000611800000000 ] - [ -0.0073093200000000, -0.0083167500000000, 0.0000192700000000 ] - [ -0.0091164900000000, -0.0092461700000000, -0.0000184400000000 ] - [ -0.0094972600000000, -0.0091206000000000, -0.0000361400000000 ] - [ -0.0091164900000000, -0.0092461700000000, 0.0000184400000000 ] - [ -0.0094972600000000, -0.0091206000000000, 0.0000361400000000 ] - [ -0.0212408600000000, -0.0132155700000000, 0.1026402000000000 ] - [ -0.0213191200000000, -0.0133864000000000, 0.1027059300000000 ] - [ -0.0212411300000000, -0.0132850500000000, 0.1026606900000000 ] - [ -0.0213122000000000, -0.0133763500000000, 0.1026815700000000 ]- atom: 69 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0056470800000000, -0.0018372100000000, 0.0000268900000000 ] - [ 0.0055405000000000, -0.0018592800000000, -0.0000181200000000 ] - [ 0.0056470800000000, -0.0018372100000000, -0.0000268900000000 ] - [ 0.0055405000000000, -0.0018592800000000, 0.0000181200000000 ] - [ 0.0020419100000000, -0.0043907800000000, 0.0000000000000000 ] - [ 0.0023440400000000, -0.0047967900000000, 0.0000000000000000 ] - [ 0.0020311600000000, -0.0047995100000000, 0.0000000000000000 ] - [ 0.0022481700000000, -0.0048203400000000, 0.0000000000000000 ] - [ -0.0056604400000000, 0.0017174000000000, 0.0000000000000000 ] - [ -0.0055145700000000, 0.0018130700000000, 0.0000000000000000 ] - [ -0.0056204600000000, 0.0017551300000000, 0.0000000000000000 ] - [ -0.0055461000000000, 0.0017979400000000, 0.0000000000000000 ] - [ 0.0005391100000000, 0.0027957500000000, 0.0000000000000000 ] - [ 0.0014247900000000, 0.0003105700000000, 0.0000000000000000 ] - [ 0.0056309300000000, 0.0018256300000000, 0.0000000000000000 ] - [ 0.0055639700000000, 0.0019025800000000, 0.0000000000000000 ] - [ -0.0019623600000000, 0.0047739900000000, 0.0000483200000000 ] - [ -0.0023671600000000, 0.0050610400000000, -0.0004360700000000 ] - [ -0.0019623600000000, 0.0047739900000000, -0.0000483200000000 ] - [ -0.0023671600000000, 0.0050610400000000, 0.0004360700000000 ] - [ -0.0019969300000000, -0.0048561200000000, 0.0000000000000000 ] - [ -0.0023468300000000, -0.0043754600000000, 0.0000000000000000 ] - [ -0.0020794100000000, -0.0048292800000000, 0.0000000000000000 ] - [ -0.0022178600000000, -0.0048503500000000, 0.0000000000000000 ] - [ -0.0064211600000000, -0.0016365300000000, -0.0001417500000000 ] - [ -0.0052927000000000, -0.0018255000000000, -0.0000646500000000 ] - [ -0.0064211600000000, -0.0016365300000000, 0.0001417500000000 ] - [ -0.0052927000000000, -0.0018255000000000, 0.0000646500000000 ] - [ 0.0020631700000000, 0.0047383500000000, -0.0000058500000000 ] - [ 0.0022190200000000, 0.0048302700000000, 0.0000065400000000 ] - [ 0.0020631700000000, 0.0047383500000000, 0.0000058500000000 ] - [ 0.0022190200000000, 0.0048302700000000, -0.0000065400000000 ] - [ -0.0213270000000000, -0.0059273600000000, 0.0002968200000000 ] - [ -0.0206416100000000, -0.0057701500000000, -0.0001178400000000 ] - [ -0.0213270000000000, -0.0059273600000000, -0.0002968200000000 ] - [ -0.0206416100000000, -0.0057701500000000, 0.0001178400000000 ] - [ -0.0338042900000000, 0.0076257500000000, 0.0000000000000000 ] - [ -0.0197390600000000, 0.0059070400000000, 0.0000000000000000 ] - [ -0.0214395900000000, 0.0058489900000000, 0.0000000000000000 ] - [ -0.0206013400000000, 0.0057816300000000, 0.0000000000000000 ] - [ 0.0209582200000000, 0.0057021700000000, 0.0000000000000000 ] - [ 0.0206045400000000, 0.0057086100000000, 0.0000000000000000 ] - [ 0.0209091800000000, 0.0057343700000000, 0.0000000000000000 ] - [ 0.0206579900000000, 0.0056389800000000, 0.0000000000000000 ] - [ 0.0210691300000000, -0.0052532400000000, 0.0001759400000000 ] - [ 0.0207219300000000, -0.0068863200000000, -0.0004081200000000 ] - [ 0.0210691300000000, -0.0052532400000000, -0.0001759400000000 ] - [ 0.0207219300000000, -0.0068863200000000, 0.0004081200000000 ] - [ -0.0040091200000000, -0.0001456400000000, -0.0011262100000000 ] - [ -0.0040789900000000, 0.0000492000000000, 0.0000123000000000 ] - [ -0.0039635100000000, 0.0000365600000000, 0.0000337200000000 ] - [ -0.0040107500000000, 0.0000167300000000, -0.0000021500000000 ] - [ 0.0039510800000000, 0.0001080500000000, -0.0000664200000000 ] - [ 0.0039159000000000, -0.0001089300000000, 0.0000530800000000 ] - [ 0.0040089600000000, 0.0000067100000000, 0.0000190800000000 ] - [ 0.0039523900000000, -0.0000249900000000, -0.0000517400000000 ] - [ -0.0039635100000000, 0.0000365600000000, -0.0000337200000000 ] - [ -0.0040107500000000, 0.0000167300000000, 0.0000021500000000 ] - [ -0.0040091200000000, -0.0001456400000000, 0.0011262100000000 ] - [ -0.0040789900000000, 0.0000492000000000, -0.0000123000000000 ] - [ 0.0040089600000000, 0.0000067100000000, -0.0000190800000000 ] - [ 0.0039523900000000, -0.0000249900000000, 0.0000517400000000 ] - [ 0.0039510800000000, 0.0001080500000000, 0.0000664200000000 ] - [ 0.0039159000000000, -0.0001089300000000, -0.0000530800000000 ] - [ 0.0214868800000000, -0.0133340500000000, -0.1027606000000000 ] - [ 0.0212089200000000, -0.0133187700000000, -0.1026213400000000 ] - [ 0.0226012700000000, -0.0098952300000000, -0.1032159900000000 ] - [ 0.0209384700000000, -0.0134165100000000, -0.1025870500000000 ] - [ 0.0153176400000000, 0.0041466500000000, 0.0000000000000000 ] - [ -0.0088449400000000, 0.0083758300000000, 0.0000000000000000 ] - [ -0.0070806300000000, 0.0081243600000000, 0.0000000000000000 ] - [ -0.0074887500000000, 0.0083137700000000, 0.0000000000000000 ] - [ -0.0212619500000000, 0.0128913500000000, -0.1026247100000000 ] - [ -0.0213129500000000, 0.0136479900000000, -0.1026018900000000 ] - [ -0.0212546900000000, 0.0132129800000000, -0.1026150900000000 ] - [ -0.0213075900000000, 0.0134905900000000, -0.1027653100000000 ] - [ -0.0098308500000000, 0.0093645200000000, 0.0000000000000000 ] - [ -0.0084996000000000, 0.0038170800000000, 0.0000000000000000 ] - [ -0.0093754800000000, 0.0091812900000000, 0.0000000000000000 ] - [ -0.0090292800000000, 0.0091962900000000, 0.0000000000000000 ] - [ 0.0226012700000000, -0.0098952300000000, 0.1032159900000000 ] - [ 0.0209384700000000, -0.0134165100000000, 0.1025870500000000 ] - [ 0.0214868800000000, -0.0133340500000000, 0.1027606000000000 ] - [ 0.0212089200000000, -0.0133187700000000, 0.1026213400000000 ] - [ 0.0214734600000000, 0.0137249000000000, 0.1024750900000000 ] - [ 0.0212152000000000, 0.0132747300000000, 0.1025914300000000 ] - [ 0.0213250600000000, 0.0133216200000000, 0.1026270700000000 ] - [ 0.0212439400000000, 0.0132894800000000, 0.1026686800000000 ] - [ 0.0072988800000000, 0.0083448300000000, 0.0000000000000000 ] - [ 0.0074289700000000, 0.0083910600000000, 0.0000000000000000 ] - [ 0.0073269100000000, 0.0083424800000000, 0.0000000000000000 ] - [ 0.0074167100000000, 0.0084454600000000, 0.0000000000000000 ] - [ 0.0093607500000000, 0.0092238100000000, 0.0000000000000000 ] - [ 0.0091429800000000, 0.0092451300000000, 0.0000000000000000 ] - [ 0.0093104400000000, 0.0092484400000000, 0.0000000000000000 ] - [ 0.0091772000000000, 0.0092329300000000, 0.0000000000000000 ] - [ 0.0071104100000000, -0.0085994400000000, -0.0003663000000000 ] - [ 0.0070037800000000, -0.0077823600000000, 0.0009867600000000 ] - [ 0.0071104100000000, -0.0085994400000000, 0.0003663000000000 ] - [ 0.0070037800000000, -0.0077823600000000, -0.0009867600000000 ] - [ -0.0212619500000000, 0.0128913500000000, 0.1026247100000000 ] - [ -0.0213129500000000, 0.0136479900000000, 0.1026018900000000 ] - [ -0.0212546900000000, 0.0132129800000000, 0.1026150900000000 ] - [ -0.0213075900000000, 0.0134905900000000, 0.1027653100000000 ] - [ 0.0214734600000000, 0.0137249000000000, -0.1024750900000000 ] - [ 0.0212152000000000, 0.0132747300000000, -0.1025914300000000 ] - [ 0.0213250600000000, 0.0133216200000000, -0.1026270700000000 ] - [ 0.0212439400000000, 0.0132894800000000, -0.1026686800000000 ] - [ -0.0212877400000000, -0.0133075000000000, -0.1026772500000000 ] - [ -0.0212166800000000, -0.0132165900000000, -0.1026564600000000 ] - [ -0.0212881900000000, -0.0133768700000000, -0.1026975900000000 ] - [ -0.0212093200000000, -0.0132067700000000, -0.1026317500000000 ] - [ 0.0094795500000000, -0.0090182600000000, 0.0001027600000000 ] - [ 0.0090533400000000, -0.0093271200000000, -0.0000171900000000 ] - [ 0.0094795500000000, -0.0090182600000000, -0.0001027600000000 ] - [ 0.0090533400000000, -0.0093271200000000, 0.0000171900000000 ] - [ -0.0072516800000000, -0.0081590700000000, -0.0000603900000000 ] - [ -0.0074167600000000, -0.0083374600000000, 0.0000191300000000 ] - [ -0.0072516800000000, -0.0081590700000000, 0.0000603900000000 ] - [ -0.0074167600000000, -0.0083374600000000, -0.0000191300000000 ] - [ -0.0093677200000000, -0.0091740500000000, 0.0000183300000000 ] - [ -0.0089888800000000, -0.0092998200000000, 0.0000371300000000 ] - [ -0.0093677200000000, -0.0091740500000000, -0.0000183300000000 ] - [ -0.0089888800000000, -0.0092998200000000, -0.0000371300000000 ] - [ -0.0212881900000000, -0.0133768700000000, 0.1026975900000000 ] - [ -0.0212093200000000, -0.0132067700000000, 0.1026317500000000 ] - [ -0.0212877400000000, -0.0133075000000000, 0.1026772500000000 ] - [ -0.0212166800000000, -0.0132165900000000, 0.1026564600000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0057420500000000, -0.0022047300000000, 0.0000291700000000 ] - [ 0.0054451200000000, -0.0021570700000000, -0.0000106400000000 ] - [ 0.0057420500000000, -0.0022047300000000, -0.0000291700000000 ] - [ 0.0054451200000000, -0.0021570700000000, 0.0000106400000000 ] - [ 0.0017599500000000, -0.0041744300000000, 0.0000000000000000 ] - [ 0.0020425800000000, -0.0047925400000000, 0.0000000000000000 ] - [ 0.0020962700000000, -0.0047626800000000, 0.0000000000000000 ] - [ 0.0021562400000000, -0.0047976900000000, 0.0000000000000000 ] - [ -0.0055911100000000, 0.0011277200000000, 0.0000000000000000 ] - [ -0.0055676900000000, 0.0015312300000000, 0.0000000000000000 ] - [ -0.0055735000000000, 0.0014611600000000, 0.0000000000000000 ] - [ -0.0055703000000000, 0.0015959500000000, 0.0000000000000000 ] - [ 0.0040325100000000, 0.0033197900000000, 0.0000000000000000 ] - [ 0.0073441900000000, 0.0036204100000000, 0.0000000000000000 ] - [ 0.0056786300000000, 0.0022058200000000, 0.0000000000000000 ] - [ 0.0055324100000000, 0.0021822100000000, 0.0000000000000000 ] - [ -0.0017288900000000, 0.0050796000000000, 0.0002568100000000 ] - [ -0.0025942000000000, 0.0052394000000000, 0.0007469200000000 ] - [ -0.0017288900000000, 0.0050796000000000, -0.0002568100000000 ] - [ -0.0025942000000000, 0.0052394000000000, -0.0007469200000000 ] - [ -0.0018193700000000, -0.0050805800000000, 0.0000000000000000 ] - [ -0.0025447200000000, -0.0057947800000000, 0.0000000000000000 ] - [ -0.0020200900000000, -0.0049135700000000, 0.0000000000000000 ] - [ -0.0023152400000000, -0.0049525700000000, 0.0000000000000000 ] - [ -0.0060227700000000, -0.0003994000000000, -0.0015343400000000 ] - [ -0.0054963400000000, -0.0014483000000000, -0.0000077600000000 ] - [ -0.0060227700000000, -0.0003994000000000, 0.0015343400000000 ] - [ -0.0054963400000000, -0.0014483000000000, 0.0000077600000000 ] - [ 0.0021022400000000, 0.0043535000000000, -0.0001063500000000 ] - [ 0.0021186900000000, 0.0045642900000000, -0.0000635300000000 ] - [ 0.0021022400000000, 0.0043535000000000, 0.0001063500000000 ] - [ 0.0021186900000000, 0.0045642900000000, 0.0000635300000000 ] - [ -0.0215525100000000, -0.0068751900000000, 0.0012344400000000 ] - [ -0.0206560300000000, -0.0063534600000000, 0.0001445400000000 ] - [ -0.0215525100000000, -0.0068751900000000, -0.0012344400000000 ] - [ -0.0206560300000000, -0.0063534600000000, -0.0001445400000000 ] - [ -0.0235512400000000, 0.1336159100000000, 0.0000000000000000 ] - [ -0.0206495700000000, 0.0072222900000000, 0.0000000000000000 ] - [ -0.0219538800000000, 0.0073253300000000, 0.0000000000000000 ] - [ -0.0208199600000000, 0.0065381200000000, 0.0000000000000000 ] - [ 0.0205311000000000, 0.0048455400000000, 0.0000000000000000 ] - [ 0.0210730300000000, 0.0047180400000000, 0.0000000000000000 ] - [ 0.0206592200000000, 0.0051262400000000, 0.0000000000000000 ] - [ 0.0206132600000000, 0.0050424400000000, 0.0000000000000000 ] - [ 0.0202658400000000, -0.0046547600000000, -0.0011843400000000 ] - [ 0.0220832000000000, -0.0054978600000000, -0.0011991300000000 ] - [ 0.0202658400000000, -0.0046547600000000, 0.0011843400000000 ] - [ 0.0220832000000000, -0.0054978600000000, 0.0011991300000000 ] - [ -0.0053201200000000, 0.0005116300000000, -0.0017261600000000 ] - [ -0.0039113900000000, 0.0000115800000000, 0.0000222800000000 ] - [ -0.0039412200000000, 0.0001001700000000, 0.0000154700000000 ] - [ -0.0039653600000000, 0.0000324200000000, -0.0000046300000000 ] - [ 0.0043753100000000, -0.0003659500000000, 0.0001086800000000 ] - [ 0.0038946600000000, -0.0001661800000000, 0.0000607100000000 ] - [ 0.0040189800000000, -0.0000648600000000, 0.0000130200000000 ] - [ 0.0040040400000000, -0.0000605500000000, -0.0000038600000000 ] - [ -0.0039412200000000, 0.0001001700000000, -0.0000154700000000 ] - [ -0.0039653600000000, 0.0000324200000000, 0.0000046300000000 ] - [ -0.0053201200000000, 0.0005116300000000, 0.0017261600000000 ] - [ -0.0039113900000000, 0.0000115800000000, -0.0000222800000000 ] - [ 0.0040189800000000, -0.0000648600000000, -0.0000130200000000 ] - [ 0.0040040400000000, -0.0000605500000000, 0.0000038600000000 ] - [ 0.0043753100000000, -0.0003659500000000, -0.0001086800000000 ] - [ 0.0038946600000000, -0.0001661800000000, -0.0000607100000000 ] - [ 0.0217354000000000, -0.0137810000000000, -0.1029745300000000 ] - [ 0.0212967800000000, -0.0135022600000000, -0.1027147300000000 ] - [ 0.0197286800000000, -0.0089403000000000, -0.1012120000000000 ] - [ 0.0213795400000000, -0.0136290200000000, -0.1026461400000000 ] - [ -0.0029374300000000, -0.1408730500000000, 0.0000000000000000 ] - [ -0.0074093100000000, 0.0074660200000000, 0.0000000000000000 ] - [ -0.0071590800000000, 0.0070141400000000, 0.0000000000000000 ] - [ -0.0073492200000000, 0.0077411100000000, 0.0000000000000000 ] - [ -0.0208515100000000, 0.0135831100000000, -0.1018974400000000 ] - [ -0.0217225800000000, 0.0134917000000000, -0.1024402900000000 ] - [ -0.0212386200000000, 0.0132067200000000, -0.1029382400000000 ] - [ -0.0214654600000000, 0.0132208000000000, -0.1029269600000000 ] - [ -0.0095632300000000, 0.0085059600000000, 0.0000000000000000 ] - [ -0.0057953500000000, 0.0133681700000000, 0.0000000000000000 ] - [ -0.0093766600000000, 0.0089148000000000, 0.0000000000000000 ] - [ -0.0089852300000000, 0.0088665500000000, 0.0000000000000000 ] - [ 0.0197286800000000, -0.0089403000000000, 0.1012120000000000 ] - [ 0.0213795400000000, -0.0136290200000000, 0.1026461400000000 ] - [ 0.0217354000000000, -0.0137810000000000, 0.1029745300000000 ] - [ 0.0212967800000000, -0.0135022600000000, 0.1027147300000000 ] - [ 0.0219367100000000, 0.0141742800000000, 0.1027424200000000 ] - [ 0.0212964400000000, 0.0133804400000000, 0.1027554200000000 ] - [ 0.0212710400000000, 0.0134221300000000, 0.1024003900000000 ] - [ 0.0212461900000000, 0.0133728900000000, 0.1026007400000000 ] - [ 0.0073820300000000, 0.0091537600000000, 0.0000000000000000 ] - [ 0.0074289700000000, 0.0093204200000000, 0.0000000000000000 ] - [ 0.0073792700000000, 0.0088731000000000, 0.0000000000000000 ] - [ 0.0074825800000000, 0.0089290500000000, 0.0000000000000000 ] - [ 0.0089598700000000, 0.0100279200000000, 0.0000000000000000 ] - [ 0.0092618000000000, 0.0095217400000000, 0.0000000000000000 ] - [ 0.0092559800000000, 0.0095168400000000, 0.0000000000000000 ] - [ 0.0092122100000000, 0.0094481900000000, 0.0000000000000000 ] - [ 0.0076375000000000, -0.0091389200000000, 0.0002642200000000 ] - [ 0.0068144100000000, -0.0090854200000000, 0.0007424000000000 ] - [ 0.0076375000000000, -0.0091389200000000, -0.0002642200000000 ] - [ 0.0068144100000000, -0.0090854200000000, -0.0007424000000000 ] - [ -0.0208515100000000, 0.0135831100000000, 0.1018974400000000 ] - [ -0.0217225800000000, 0.0134917000000000, 0.1024402900000000 ] - [ -0.0212386200000000, 0.0132067200000000, 0.1029382400000000 ] - [ -0.0214654600000000, 0.0132208000000000, 0.1029269600000000 ] - [ 0.0219367100000000, 0.0141742800000000, -0.1027424200000000 ] - [ 0.0212964400000000, 0.0133804400000000, -0.1027554200000000 ] - [ 0.0212710400000000, 0.0134221300000000, -0.1024003900000000 ] - [ 0.0212461900000000, 0.0133728900000000, -0.1026007400000000 ] - [ -0.0212100200000000, -0.0131049100000000, -0.1026152500000000 ] - [ -0.0211931900000000, -0.0130689200000000, -0.1026029900000000 ] - [ -0.0212535000000000, -0.0128549900000000, -0.1025732500000000 ] - [ -0.0212320600000000, -0.0130132200000000, -0.1026219000000000 ] - [ 0.0087214000000000, -0.0089302200000000, 0.0009382800000000 ] - [ 0.0095856000000000, -0.0093586800000000, 0.0003149700000000 ] - [ 0.0087214000000000, -0.0089302200000000, -0.0009382800000000 ] - [ 0.0095856000000000, -0.0093586800000000, -0.0003149700000000 ] - [ -0.0071937900000000, -0.0073603400000000, -0.0002177900000000 ] - [ -0.0073734500000000, -0.0078701700000000, -0.0000198300000000 ] - [ -0.0071937900000000, -0.0073603400000000, 0.0002177900000000 ] - [ -0.0073734500000000, -0.0078701700000000, 0.0000198300000000 ] - [ -0.0094332700000000, -0.0089705600000000, -0.0000454500000000 ] - [ -0.0090084700000000, -0.0088894400000000, -0.0003498100000000 ] - [ -0.0094332700000000, -0.0089705600000000, 0.0000454500000000 ] - [ -0.0090084700000000, -0.0088894400000000, 0.0003498100000000 ] - [ -0.0212535000000000, -0.0128549900000000, 0.1025732500000000 ] - [ -0.0212320600000000, -0.0130132200000000, 0.1026219000000000 ] - [ -0.0212100200000000, -0.0131049100000000, 0.1026152500000000 ] - [ -0.0211931900000000, -0.0130689200000000, 0.1026029900000000 ]- atom: 69 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0054270300000000, -0.0014226800000000, -0.0000290000000000 ] - [ 0.0057228600000000, -0.0014701800000000, 0.0000108400000000 ] - [ 0.0054270300000000, -0.0014226800000000, 0.0000290000000000 ] - [ 0.0057228600000000, -0.0014701800000000, -0.0000108400000000 ] - [ 0.0025629800000000, -0.0056226700000000, 0.0000000000000000 ] - [ 0.0022447900000000, -0.0048582300000000, 0.0000000000000000 ] - [ 0.0021910200000000, -0.0048867400000000, 0.0000000000000000 ] - [ 0.0021313800000000, -0.0048515100000000, 0.0000000000000000 ] - [ -0.0055774400000000, 0.0024966300000000, 0.0000000000000000 ] - [ -0.0056009000000000, 0.0020944300000000, 0.0000000000000000 ] - [ -0.0055949800000000, 0.0021639000000000, 0.0000000000000000 ] - [ -0.0055976800000000, 0.0020298200000000, 0.0000000000000000 ] - [ 0.0071333700000000, 0.0003027900000000, 0.0000000000000000 ] - [ 0.0038292300000000, -0.0000052500000000, 0.0000000000000000 ] - [ 0.0054899700000000, 0.0014217700000000, 0.0000000000000000 ] - [ 0.0056365100000000, 0.0014452900000000, 0.0000000000000000 ] - [ -0.0025552700000000, 0.0045705300000000, -0.0002558000000000 ] - [ -0.0016945900000000, 0.0044143600000000, -0.0007450700000000 ] - [ -0.0025552700000000, 0.0045705300000000, 0.0002558000000000 ] - [ -0.0016945900000000, 0.0044143600000000, 0.0007450700000000 ] - [ -0.0024668700000000, -0.0045684700000000, 0.0000000000000000 ] - [ -0.0017430000000000, -0.0038590100000000, 0.0000000000000000 ] - [ -0.0022667900000000, -0.0047353300000000, 0.0000000000000000 ] - [ -0.0019731200000000, -0.0046965800000000, 0.0000000000000000 ] - [ -0.0051484700000000, -0.0032332700000000, 0.0015174200000000 ] - [ -0.0056711800000000, -0.0021778400000000, 0.0000067900000000 ] - [ -0.0051484700000000, -0.0032332700000000, -0.0015174200000000 ] - [ -0.0056711800000000, -0.0021778400000000, -0.0000067900000000 ] - [ 0.0021851200000000, 0.0052943900000000, 0.0001069700000000 ] - [ 0.0021688100000000, 0.0050836900000000, 0.0000637000000000 ] - [ 0.0021851200000000, 0.0052943900000000, -0.0001069700000000 ] - [ 0.0021688100000000, 0.0050836900000000, -0.0000637000000000 ] - [ -0.0200726500000000, -0.0046597900000000, -0.0012316700000000 ] - [ -0.0209653000000000, -0.0051799100000000, -0.0001440400000000 ] - [ -0.0200726500000000, -0.0046597900000000, 0.0012316700000000 ] - [ -0.0209653000000000, -0.0051799100000000, 0.0001440400000000 ] - [ -0.0181277800000000, -0.1158781000000000, 0.0000000000000000 ] - [ -0.0209752700000000, 0.0043255400000000, 0.0000000000000000 ] - [ -0.0196756800000000, 0.0042176200000000, 0.0000000000000000 ] - [ -0.0208019800000000, 0.0049970000000000, 0.0000000000000000 ] - [ 0.0210910200000000, 0.0066844000000000, 0.0000000000000000 ] - [ 0.0205459800000000, 0.0068119900000000, 0.0000000000000000 ] - [ 0.0209630200000000, 0.0064035200000000, 0.0000000000000000 ] - [ 0.0210081900000000, 0.0064872100000000, 0.0000000000000000 ] - [ 0.0213540300000000, -0.0068865600000000, 0.0011843600000000 ] - [ 0.0195357300000000, -0.0060522800000000, 0.0012039400000000 ] - [ 0.0213540300000000, -0.0068865600000000, -0.0011843600000000 ] - [ 0.0195357300000000, -0.0060522800000000, -0.0012039400000000 ] - [ -0.0026712200000000, -0.0005108000000000, 0.0017144000000000 ] - [ -0.0040710500000000, -0.0000110700000000, -0.0000217400000000 ] - [ -0.0040406800000000, -0.0000994300000000, -0.0000158500000000 ] - [ -0.0040169700000000, -0.0000322500000000, 0.0000045900000000 ] - [ 0.0036063300000000, 0.0003653700000000, -0.0001084000000000 ] - [ 0.0040877700000000, 0.0001657200000000, -0.0000609400000000 ] - [ 0.0039634200000000, 0.0000642700000000, -0.0000133100000000 ] - [ 0.0039777700000000, 0.0000600100000000, 0.0000029800000000 ] - [ -0.0040406800000000, -0.0000994300000000, 0.0000158500000000 ] - [ -0.0040169700000000, -0.0000322500000000, -0.0000045900000000 ] - [ -0.0026712200000000, -0.0005108000000000, -0.0017144000000000 ] - [ -0.0040710500000000, -0.0000110700000000, 0.0000217400000000 ] - [ 0.0039634200000000, 0.0000642700000000, 0.0000133100000000 ] - [ 0.0039777700000000, 0.0000600100000000, -0.0000029800000000 ] - [ 0.0036063300000000, 0.0003653700000000, 0.0001084000000000 ] - [ 0.0040877700000000, 0.0001657200000000, 0.0000609400000000 ] - [ 0.0207964900000000, -0.0128153500000000, -0.1023613100000000 ] - [ 0.0212316000000000, -0.0130918000000000, -0.1026227400000000 ] - [ 0.0227444300000000, -0.0175708900000000, -0.1040492500000000 ] - [ 0.0211506200000000, -0.0129681700000000, -0.1026918600000000 ] - [ -0.0116771000000000, 0.1512661800000000, 0.0000000000000000 ] - [ -0.0073156300000000, 0.0091780300000000, 0.0000000000000000 ] - [ -0.0075662600000000, 0.0096270500000000, 0.0000000000000000 ] - [ -0.0073767800000000, 0.0089074500000000, 0.0000000000000000 ] - [ -0.0216759200000000, 0.0130142400000000, -0.1034425100000000 ] - [ -0.0208050900000000, 0.0131037900000000, -0.1028985000000000 ] - [ -0.0212893900000000, 0.0133877600000000, -0.1023988100000000 ] - [ -0.0210631500000000, 0.0133753200000000, -0.1024107600000000 ] - [ -0.0089194700000000, 0.0099079400000000, 0.0000000000000000 ] - [ -0.0126408500000000, 0.0051295100000000, 0.0000000000000000 ] - [ -0.0091076700000000, 0.0095045000000000, 0.0000000000000000 ] - [ -0.0094959100000000, 0.0095523200000000, 0.0000000000000000 ] - [ 0.0227444300000000, -0.0175708900000000, 0.1040492500000000 ] - [ 0.0211506200000000, -0.0129681700000000, 0.1026918600000000 ] - [ 0.0207964900000000, -0.0128153500000000, 0.1023613100000000 ] - [ 0.0212316000000000, -0.0130918000000000, 0.1026227400000000 ] - [ 0.0205938200000000, 0.0124193100000000, 0.1025955400000000 ] - [ 0.0212320500000000, 0.0132117500000000, 0.1025822600000000 ] - [ 0.0212575000000000, 0.0131705100000000, 0.1029358100000000 ] - [ 0.0212820000000000, 0.0132197600000000, 0.1027362700000000 ] - [ 0.0073440300000000, 0.0074983800000000, 0.0000000000000000 ] - [ 0.0072981200000000, 0.0073310800000000, 0.0000000000000000 ] - [ 0.0073465500000000, 0.0077789700000000, 0.0000000000000000 ] - [ 0.0072438300000000, 0.0077235100000000, 0.0000000000000000 ] - [ 0.0095256400000000, 0.0083926700000000, 0.0000000000000000 ] - [ 0.0092209400000000, 0.0089002400000000, 0.0000000000000000 ] - [ 0.0092274800000000, 0.0089047700000000, 0.0000000000000000 ] - [ 0.0092710600000000, 0.0089734700000000, 0.0000000000000000 ] - [ 0.0070925800000000, -0.0075093100000000, -0.0002599400000000 ] - [ 0.0079022900000000, -0.0075544400000000, -0.0007313900000000 ] - [ 0.0070925800000000, -0.0075093100000000, 0.0002599400000000 ] - [ 0.0079022900000000, -0.0075544400000000, 0.0007313900000000 ] - [ -0.0216759200000000, 0.0130142400000000, 0.1034425100000000 ] - [ -0.0208050900000000, 0.0131037900000000, 0.1028985000000000 ] - [ -0.0212893900000000, 0.0133877600000000, 0.1023988100000000 ] - [ -0.0210631500000000, 0.0133753200000000, 0.1024107600000000 ] - [ 0.0205938200000000, 0.0124193100000000, -0.1025955400000000 ] - [ 0.0212320500000000, 0.0132117500000000, -0.1025822600000000 ] - [ 0.0212575000000000, 0.0131705100000000, -0.1029358100000000 ] - [ 0.0212820000000000, 0.0132197600000000, -0.1027362700000000 ] - [ -0.0213184200000000, -0.0134870500000000, -0.1027221000000000 ] - [ -0.0213347200000000, -0.0135229000000000, -0.1027344600000000 ] - [ -0.0212747200000000, -0.0137373600000000, -0.1027637800000000 ] - [ -0.0212954000000000, -0.0135783300000000, -0.1027148900000000 ] - [ 0.0097637100000000, -0.0094875000000000, -0.0009425300000000 ] - [ 0.0088951500000000, -0.0090614200000000, -0.0003163800000000 ] - [ 0.0097637100000000, -0.0094875000000000, 0.0009425300000000 ] - [ 0.0088951500000000, -0.0090614200000000, 0.0003163800000000 ] - [ -0.0075316600000000, -0.0092875400000000, 0.0002172100000000 ] - [ -0.0073526300000000, -0.0087796200000000, 0.0000196600000000 ] - [ -0.0075316600000000, -0.0092875400000000, -0.0002172100000000 ] - [ -0.0073526300000000, -0.0087796200000000, -0.0000196600000000 ] - [ -0.0090508000000000, -0.0094498600000000, 0.0000453900000000 ] - [ -0.0094738100000000, -0.0095312000000000, 0.0003488600000000 ] - [ -0.0090508000000000, -0.0094498600000000, -0.0000453900000000 ] - [ -0.0094738100000000, -0.0095312000000000, -0.0003488600000000 ] - [ -0.0212747200000000, -0.0137373600000000, 0.1027637800000000 ] - [ -0.0212954000000000, -0.0135783300000000, 0.1027148900000000 ] - [ -0.0213184200000000, -0.0134870500000000, 0.1027221000000000 ] - [ -0.0213347200000000, -0.0135229000000000, 0.1027344600000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0055162500000000, -0.0017608400000000, -0.0000293200000000 ] - [ 0.0056281700000000, -0.0017926500000000, 0.0000015300000000 ] - [ 0.0056520400000000, -0.0018652200000000, -0.0000292200000000 ] - [ 0.0055405300000000, -0.0018334000000000, 0.0000014700000000 ] - [ 0.0021413300000000, -0.0048161700000000, -0.0000577500000000 ] - [ 0.0021437000000000, -0.0048248900000000, 0.0001424100000000 ] - [ 0.0021436800000000, -0.0048243400000000, -0.0002287500000000 ] - [ 0.0021438200000000, -0.0048246100000000, -0.0001332600000000 ] - [ -0.0055841600000000, 0.0018142900000000, 0.0001810100000000 ] - [ -0.0055844100000000, 0.0018138100000000, 0.0000376900000000 ] - [ -0.0055843600000000, 0.0018137600000000, -0.0001109800000000 ] - [ -0.0055841400000000, 0.0018137800000000, -0.0000406600000000 ] - [ 0.0055930200000000, 0.0018099400000000, 0.0006081200000000 ] - [ 0.0055761600000000, 0.0018085100000000, 0.0006081300000000 ] - [ 0.0055846600000000, 0.0018129300000000, -0.0002592700000000 ] - [ 0.0055840200000000, 0.0018130700000000, -0.0003342200000000 ] - [ -0.0023844700000000, 0.0048704200000000, -0.0001018100000000 ] - [ -0.0018334500000000, 0.0051473400000000, -0.0001901800000000 ] - [ -0.0019036300000000, 0.0047782500000000, -0.0001010800000000 ] - [ -0.0024545900000000, 0.0044991400000000, -0.0001881000000000 ] - [ -0.0021440200000000, -0.0048243200000000, 0.0001674100000000 ] - [ -0.0021435600000000, -0.0048227000000000, 0.0002000100000000 ] - [ -0.0021439300000000, -0.0048245500000000, -0.0000853600000000 ] - [ -0.0021437600000000, -0.0048245500000000, -0.0001328900000000 ] - [ -0.0055614200000000, -0.0023263600000000, 0.0006459600000000 ] - [ -0.0055109400000000, -0.0017840900000000, 0.0000124800000000 ] - [ -0.0056290600000000, -0.0012991500000000, 0.0007567200000000 ] - [ -0.0056579800000000, -0.0018437400000000, 0.0000129500000000 ] - [ 0.0021457000000000, 0.0047782200000000, 0.0000032200000000 ] - [ 0.0021422600000000, 0.0047880800000000, -0.0000031200000000 ] - [ 0.0021419600000000, 0.0048716000000000, 0.0000026000000000 ] - [ 0.0021453000000000, 0.0048617100000000, -0.0000032100000000 ] - [ -0.0205213000000000, -0.0055919100000000, -0.0007016700000000 ] - [ -0.0209407200000000, -0.0057336100000000, 0.0000327300000000 ] - [ -0.0210993600000000, -0.0059374700000000, -0.0006994300000000 ] - [ -0.0206808500000000, -0.0057973800000000, 0.0000336500000000 ] - [ -0.0208054600000000, 0.0055355600000000, 0.0121804600000000 ] - [ -0.0208106900000000, 0.0057661500000000, 0.0000349700000000 ] - [ -0.0208089900000000, 0.0057621400000000, -0.0008465600000000 ] - [ -0.0208105400000000, 0.0057652500000000, -0.0002006100000000 ] - [ 0.0208110300000000, 0.0057671300000000, 0.0002307700000000 ] - [ 0.0208090800000000, 0.0057677700000000, 0.0002187000000000 ] - [ 0.0208109600000000, 0.0057669300000000, -0.0001872900000000 ] - [ 0.0208110800000000, 0.0057669700000000, -0.0002322100000000 ] - [ 0.0207004800000000, -0.0062841200000000, -0.0000594000000000 ] - [ 0.0213972200000000, -0.0071104000000000, -0.0001635900000000 ] - [ 0.0209225600000000, -0.0052485500000000, -0.0000594800000000 ] - [ 0.0202264400000000, -0.0044183000000000, -0.0001641700000000 ] - [ -0.0027908800000000, 0.0003251700000000, 0.0011443400000000 ] - [ -0.0039955800000000, 0.0000213400000000, -0.0000139300000000 ] - [ -0.0039832200000000, -0.0000053500000000, 0.0000316600000000 ] - [ -0.0039731600000000, -0.0000149500000000, 0.0000129900000000 ] - [ 0.0040935000000000, -0.0000799400000000, -0.0000043400000000 ] - [ 0.0039477300000000, -0.0000258900000000, -0.0000339400000000 ] - [ 0.0039682500000000, 0.0000291400000000, 0.0000259200000000 ] - [ 0.0040290300000000, 0.0000241400000000, 0.0000634400000000 ] - [ -0.0039987200000000, 0.0000045000000000, 0.0000318200000000 ] - [ -0.0040086000000000, 0.0000148400000000, 0.0000129600000000 ] - [ -0.0051923300000000, -0.0003328800000000, 0.0011400700000000 ] - [ -0.0039864200000000, -0.0000211900000000, -0.0000139800000000 ] - [ 0.0040129100000000, -0.0000287800000000, 0.0000259000000000 ] - [ 0.0039525600000000, -0.0000238800000000, 0.0000632300000000 ] - [ 0.0038878400000000, 0.0000802800000000, -0.0000041300000000 ] - [ 0.0040341400000000, 0.0000260200000000, -0.0000341000000000 ] - [ 0.0210867300000000, -0.0133285800000000, -0.1023452000000000 ] - [ 0.0212513200000000, -0.0133141100000000, -0.1025752600000000 ] - [ 0.0210228800000000, -0.0081160700000000, -0.1041189100000000 ] - [ 0.0212838100000000, -0.0132610600000000, -0.1027583900000000 ] - [ -0.0073282000000000, 0.0085448500000000, -0.0126809700000000 ] - [ -0.0073631900000000, 0.0083272100000000, -0.0000131400000000 ] - [ -0.0073627600000000, 0.0083291300000000, 0.0008595700000000 ] - [ -0.0073632700000000, 0.0083274400000000, 0.0001323800000000 ] - [ -0.0212460400000000, 0.0136377500000000, -0.1027665500000000 ] - [ -0.0214162500000000, 0.0134849800000000, -0.1027861100000000 ] - [ -0.0212736100000000, 0.0131440800000000, -0.1025746200000000 ] - [ -0.0211038200000000, 0.0130509100000000, -0.1025195100000000 ] - [ -0.0092422200000000, 0.0092100700000000, -0.0000575000000000 ] - [ -0.0092480200000000, 0.0092007400000000, -0.0021523100000000 ] - [ -0.0092425900000000, 0.0092102500000000, 0.0001010900000000 ] - [ -0.0092424800000000, 0.0092108100000000, 0.0002495100000000 ] - [ 0.0214955300000000, -0.0184546300000000, 0.1012150400000000 ] - [ 0.0212435400000000, -0.0133308800000000, 0.1025794100000000 ] - [ 0.0214390300000000, -0.0132609700000000, 0.1029902500000000 ] - [ 0.0212767000000000, -0.0132774500000000, 0.1027622500000000 ] - [ 0.0217243400000000, 0.0141891300000000, 0.1026428600000000 ] - [ 0.0212406500000000, 0.0133007000000000, 0.1026336700000000 ] - [ 0.0213210000000000, 0.0133104900000000, 0.1028581800000000 ] - [ 0.0212882900000000, 0.0132846900000000, 0.1026962500000000 ] - [ 0.0073630500000000, 0.0083257600000000, -0.0000874300000000 ] - [ 0.0073632700000000, 0.0083250700000000, -0.0000844000000000 ] - [ 0.0073630100000000, 0.0083259800000000, 0.0000647400000000 ] - [ 0.0073630200000000, 0.0083260300000000, 0.0000832800000000 ] - [ 0.0092434900000000, 0.0092075000000000, -0.0000826700000000 ] - [ 0.0092423700000000, 0.0092096600000000, -0.0000633700000000 ] - [ 0.0092423000000000, 0.0092096700000000, 0.0000901700000000 ] - [ 0.0092424800000000, 0.0092096500000000, 0.0000561300000000 ] - [ 0.0077273000000000, -0.0080639200000000, 0.0001066700000000 ] - [ 0.0063772900000000, -0.0075907600000000, 0.0007937200000000 ] - [ 0.0069970100000000, -0.0085879700000000, 0.0001062600000000 ] - [ 0.0083546400000000, -0.0090646400000000, 0.0007976600000000 ] - [ -0.0212808900000000, 0.0129561100000000, 0.1025712100000000 ] - [ -0.0211112200000000, 0.0131070800000000, 0.1025524900000000 ] - [ -0.0212551800000000, 0.0134474000000000, 0.1027625400000000 ] - [ -0.0214248400000000, 0.0135403300000000, 0.1028176600000000 ] - [ 0.0208033400000000, 0.0124052200000000, -0.1026947800000000 ] - [ 0.0212874100000000, 0.0132911000000000, -0.1027035500000000 ] - [ 0.0212074700000000, 0.0132815200000000, -0.1024804600000000 ] - [ 0.0212400500000000, 0.0133073300000000, -0.1026417500000000 ] - [ -0.0212443300000000, -0.0132653200000000, -0.1026056300000000 ] - [ -0.0212303400000000, -0.0132318700000000, -0.1026071900000000 ] - [ -0.0212781100000000, -0.0133805500000000, -0.1027492800000000 ] - [ -0.0212968900000000, -0.0133475200000000, -0.1027361700000000 ] - [ 0.0090647700000000, -0.0087806500000000, 0.0000237700000000 ] - [ 0.0092915800000000, -0.0090909700000000, 0.0000105800000000 ] - [ 0.0094191200000000, -0.0096376200000000, 0.0000217200000000 ] - [ 0.0091924200000000, -0.0093288500000000, 0.0000105800000000 ] - [ -0.0074240700000000, -0.0085449300000000, 0.0001305700000000 ] - [ -0.0073440200000000, -0.0083470900000000, -0.0000047700000000 ] - [ -0.0073025200000000, -0.0081100100000000, 0.0001304900000000 ] - [ -0.0073824100000000, -0.0083073700000000, -0.0000049000000000 ] - [ -0.0091437100000000, -0.0092571300000000, -0.0000091500000000 ] - [ -0.0093913700000000, -0.0092282800000000, 0.0000968800000000 ] - [ -0.0093412600000000, -0.0091631200000000, -0.0000094400000000 ] - [ -0.0090936600000000, -0.0091926200000000, 0.0000957800000000 ] - [ -0.0212507100000000, -0.0132122700000000, 0.1025885700000000 ] - [ -0.0212312500000000, -0.0132451700000000, 0.1026012900000000 ] - [ -0.0212843000000000, -0.0133273100000000, 0.1027322400000000 ] - [ -0.0212983800000000, -0.0133609100000000, 0.1027306300000000 ]- atom: 77 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0056737700000000, -0.0018647700000000, 0.0000547600000000 ] - [ 0.0054413200000000, -0.0017777400000000, -0.0000443900000000 ] - [ 0.0056737700000000, -0.0018647700000000, -0.0000547600000000 ] - [ 0.0054413200000000, -0.0017777400000000, 0.0000443900000000 ] - [ 0.0020149400000000, -0.0047321000000000, 0.0000000000000000 ] - [ 0.0023762300000000, -0.0051599900000000, 0.0000000000000000 ] - [ 0.0020701400000000, -0.0048122500000000, 0.0000000000000000 ] - [ 0.0022246400000000, -0.0048767600000000, 0.0000000000000000 ] - [ -0.0056679700000000, 0.0016906500000000, 0.0000000000000000 ] - [ -0.0054482900000000, 0.0019636200000000, 0.0000000000000000 ] - [ -0.0056086400000000, 0.0017680800000000, 0.0000000000000000 ] - [ -0.0055567300000000, 0.0018734200000000, 0.0000000000000000 ] - [ 0.0068372500000000, -0.0002047400000000, 0.0000000000000000 ] - [ 0.0047750700000000, 0.0014561300000000, 0.0000000000000000 ] - [ 0.0056778500000000, 0.0017902700000000, 0.0000000000000000 ] - [ 0.0054565600000000, 0.0017875400000000, 0.0000000000000000 ] - [ -0.0011771900000000, 0.0048815300000000, 0.0013968900000000 ] - [ -0.0028629100000000, 0.0049594300000000, -0.0001051700000000 ] - [ -0.0011771900000000, 0.0048815300000000, -0.0013968900000000 ] - [ -0.0028629100000000, 0.0049594300000000, 0.0001051700000000 ] - [ -0.0014537200000000, -0.0064646700000000, 0.0000000000000000 ] - [ -0.0025898300000000, -0.0048341500000000, 0.0000000000000000 ] - [ -0.0019991200000000, -0.0047895300000000, 0.0000000000000000 ] - [ -0.0022797200000000, -0.0048205500000000, 0.0000000000000000 ] - [ -0.0057706500000000, -0.0016253100000000, 0.0001789600000000 ] - [ -0.0053033400000000, -0.0022337700000000, -0.0003856900000000 ] - [ -0.0057706500000000, -0.0016253100000000, -0.0001789600000000 ] - [ -0.0053033400000000, -0.0022337700000000, 0.0003856900000000 ] - [ 0.0020836400000000, 0.0047698200000000, -0.0000012800000000 ] - [ 0.0022037300000000, 0.0048661800000000, 0.0000095500000000 ] - [ 0.0020836400000000, 0.0047698200000000, 0.0000012800000000 ] - [ 0.0022037300000000, 0.0048661800000000, -0.0000095500000000 ] - [ -0.0212980600000000, -0.0059431300000000, 0.0005511600000000 ] - [ -0.0194677100000000, -0.0056656200000000, -0.0007839700000000 ] - [ -0.0212980600000000, -0.0059431300000000, -0.0005511600000000 ] - [ -0.0194677100000000, -0.0056656200000000, 0.0007839700000000 ] - [ -0.0227260200000000, 0.0059019200000000, 0.0000000000000000 ] - [ 0.0850768800000000, 0.0522894100000000, 0.0000000000000000 ] - [ -0.0212647200000000, 0.0058990500000000, 0.0000000000000000 ] - [ -0.0197234900000000, 0.0054115600000000, 0.0000000000000000 ] - [ 0.0210295700000000, 0.0055188000000000, 0.0000000000000000 ] - [ 0.0206855900000000, 0.0058020900000000, 0.0000000000000000 ] - [ 0.0209548000000000, 0.0057830700000000, 0.0000000000000000 ] - [ 0.0206990400000000, 0.0057381000000000, 0.0000000000000000 ] - [ 0.0211264900000000, -0.0052483400000000, 0.0000210600000000 ] - [ 0.0207252000000000, -0.0060814900000000, -0.0000641300000000 ] - [ 0.0211264900000000, -0.0052483400000000, -0.0000210600000000 ] - [ 0.0207252000000000, -0.0060814900000000, 0.0000641300000000 ] - [ -0.0041546500000000, -0.0003034900000000, 0.0002126700000000 ] - [ -0.0041869800000000, -0.0003274600000000, -0.0002167000000000 ] - [ -0.0039698600000000, -0.0000087800000000, -0.0000073300000000 ] - [ -0.0040064100000000, 0.0000901800000000, 0.0000449200000000 ] - [ 0.0040139800000000, 0.0000654300000000, -0.0000664600000000 ] - [ 0.0040361800000000, -0.0000464500000000, 0.0000072200000000 ] - [ 0.0040163300000000, 0.0000003700000000, 0.0000339600000000 ] - [ 0.0039879300000000, -0.0000108000000000, -0.0000123300000000 ] - [ -0.0039698600000000, -0.0000087800000000, 0.0000073300000000 ] - [ -0.0040064100000000, 0.0000901800000000, -0.0000449200000000 ] - [ -0.0041546500000000, -0.0003034900000000, -0.0002126700000000 ] - [ -0.0041869800000000, -0.0003274600000000, 0.0002167000000000 ] - [ 0.0040163300000000, 0.0000003700000000, -0.0000339600000000 ] - [ 0.0039879300000000, -0.0000108000000000, 0.0000123300000000 ] - [ 0.0040139800000000, 0.0000654300000000, 0.0000664600000000 ] - [ 0.0040361800000000, -0.0000464500000000, -0.0000072200000000 ] - [ 0.0214184400000000, -0.0133339400000000, -0.1027884600000000 ] - [ 0.0209210300000000, -0.0131564100000000, -0.1024881200000000 ] - [ 0.0229201900000000, -0.0133862900000000, -0.1027105600000000 ] - [ 0.0253130600000000, -0.0115152700000000, -0.1057420400000000 ] - [ -0.0067756100000000, 0.0080051200000000, 0.0000000000000000 ] - [ -0.0081061200000000, 0.0117233200000000, 0.0000000000000000 ] - [ -0.0072300000000000, 0.0081920900000000, 0.0000000000000000 ] - [ -0.0075751200000000, 0.0085809700000000, 0.0000000000000000 ] - [ -0.0213351300000000, 0.0130663500000000, -0.1027255300000000 ] - [ -0.0212035100000000, 0.0134084800000000, -0.1025721700000000 ] - [ -0.0212617400000000, 0.0131702400000000, -0.1026126400000000 ] - [ -0.0212632900000000, 0.0133693800000000, -0.1027016800000000 ] - [ -0.1265621500000000, -0.0385519300000000, 0.0000000000000000 ] - [ -0.0080999100000000, 0.0095989300000000, 0.0000000000000000 ] - [ -0.0098394900000000, 0.0090769500000000, 0.0000000000000000 ] - [ -0.0090026900000000, 0.0092354900000000, 0.0000000000000000 ] - [ 0.0229201900000000, -0.0133862900000000, 0.1027105600000000 ] - [ 0.0253130600000000, -0.0115152700000000, 0.1057420400000000 ] - [ 0.0214184400000000, -0.0133339400000000, 0.1027884600000000 ] - [ 0.0209210300000000, -0.0131564100000000, 0.1024881200000000 ] - [ 0.0214845100000000, 0.0134506400000000, 0.1030133800000000 ] - [ 0.0208859000000000, 0.0128195900000000, 0.1022948300000000 ] - [ 0.0213230300000000, 0.0133186000000000, 0.1026196600000000 ] - [ 0.0210869800000000, 0.0132235100000000, 0.1027186300000000 ] - [ 0.0072449400000000, 0.0086075000000000, 0.0000000000000000 ] - [ 0.0074622300000000, 0.0083059200000000, 0.0000000000000000 ] - [ 0.0072945800000000, 0.0083120100000000, 0.0000000000000000 ] - [ 0.0074282200000000, 0.0083557900000000, 0.0000000000000000 ] - [ 0.0093519800000000, 0.0091895000000000, 0.0000000000000000 ] - [ 0.0091004100000000, 0.0092960600000000, 0.0000000000000000 ] - [ 0.0093092200000000, 0.0092177300000000, 0.0000000000000000 ] - [ 0.0091589100000000, 0.0092128800000000, 0.0000000000000000 ] - [ 0.0071268100000000, -0.0088436300000000, -0.0001760500000000 ] - [ 0.0075517100000000, -0.0079825500000000, 0.0000494700000000 ] - [ 0.0071268100000000, -0.0088436300000000, 0.0001760500000000 ] - [ 0.0075517100000000, -0.0079825500000000, -0.0000494700000000 ] - [ -0.0213351300000000, 0.0130663500000000, 0.1027255300000000 ] - [ -0.0212035100000000, 0.0134084800000000, 0.1025721700000000 ] - [ -0.0212617400000000, 0.0131702400000000, 0.1026126400000000 ] - [ -0.0212632900000000, 0.0133693800000000, 0.1027016800000000 ] - [ 0.0214845100000000, 0.0134506400000000, -0.1030133800000000 ] - [ 0.0208859000000000, 0.0128195900000000, -0.1022948300000000 ] - [ 0.0213230300000000, 0.0133186000000000, -0.1026196600000000 ] - [ 0.0210869800000000, 0.0132235100000000, -0.1027186300000000 ] - [ -0.0213076400000000, -0.0133204400000000, -0.1026760700000000 ] - [ -0.0212336500000000, -0.0132729900000000, -0.1026545100000000 ] - [ -0.0212900500000000, -0.0132992200000000, -0.1026778400000000 ] - [ -0.0212488900000000, -0.0132595600000000, -0.1026490300000000 ] - [ 0.0094401100000000, -0.0090997400000000, 0.0000077400000000 ] - [ 0.0089763900000000, -0.0092734100000000, 0.0000372300000000 ] - [ 0.0094401100000000, -0.0090997400000000, -0.0000077400000000 ] - [ 0.0089763900000000, -0.0092734100000000, -0.0000372300000000 ] - [ -0.0072373000000000, -0.0081349900000000, -0.0000987800000000 ] - [ -0.0076160600000000, -0.0085590400000000, 0.0001485600000000 ] - [ -0.0072373000000000, -0.0081349900000000, 0.0000987800000000 ] - [ -0.0076160600000000, -0.0085590400000000, -0.0001485600000000 ] - [ -0.0100077000000000, -0.0088076200000000, -0.0001893500000000 ] - [ -0.0089138600000000, -0.0092461300000000, -0.0001252200000000 ] - [ -0.0100077000000000, -0.0088076200000000, 0.0001893500000000 ] - [ -0.0089138600000000, -0.0092461300000000, 0.0001252200000000 ] - [ -0.0212900500000000, -0.0132992200000000, 0.1026778400000000 ] - [ -0.0212488900000000, -0.0132595600000000, 0.1026490300000000 ] - [ -0.0213076400000000, -0.0133204400000000, 0.1026760700000000 ] - [ -0.0212336500000000, -0.0132729900000000, 0.1026545100000000 ]- atom: 77 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0054951500000000, -0.0017613200000000, -0.0000550400000000 ] - [ 0.0057272800000000, -0.0018488100000000, 0.0000443700000000 ] - [ 0.0054951500000000, -0.0017613200000000, 0.0000550400000000 ] - [ 0.0057272800000000, -0.0018488100000000, -0.0000443700000000 ] - [ 0.0022731900000000, -0.0049171500000000, 0.0000000000000000 ] - [ 0.0019092500000000, -0.0044859200000000, 0.0000000000000000 ] - [ 0.0022178600000000, -0.0048368000000000, 0.0000000000000000 ] - [ 0.0020620300000000, -0.0047718700000000, 0.0000000000000000 ] - [ -0.0055000400000000, 0.0019360500000000, 0.0000000000000000 ] - [ -0.0057211200000000, 0.0016630200000000, 0.0000000000000000 ] - [ -0.0055596100000000, 0.0018586100000000, 0.0000000000000000 ] - [ -0.0056122400000000, 0.0017531300000000, 0.0000000000000000 ] - [ 0.0043395700000000, 0.0037708300000000, 0.0000000000000000 ] - [ 0.0064021000000000, 0.0021756700000000, 0.0000000000000000 ] - [ 0.0054904100000000, 0.0018364000000000, 0.0000000000000000 ] - [ 0.0057129100000000, 0.0018395200000000, 0.0000000000000000 ] - [ -0.0031078900000000, 0.0047676500000000, -0.0014089300000000 ] - [ -0.0014187600000000, 0.0046885500000000, 0.0001064700000000 ] - [ -0.0031078900000000, 0.0047676500000000, 0.0014089300000000 ] - [ -0.0014187600000000, 0.0046885500000000, -0.0001064700000000 ] - [ -0.0028218100000000, -0.0031880100000000, 0.0000000000000000 ] - [ -0.0016972300000000, -0.0048155500000000, 0.0000000000000000 ] - [ -0.0022888200000000, -0.0048596900000000, 0.0000000000000000 ] - [ -0.0020072900000000, -0.0048287300000000, 0.0000000000000000 ] - [ -0.0053963600000000, -0.0020020600000000, -0.0001794000000000 ] - [ -0.0058690300000000, -0.0013893800000000, 0.0003877200000000 ] - [ -0.0053963600000000, -0.0020020600000000, 0.0001794000000000 ] - [ -0.0058690300000000, -0.0013893800000000, -0.0003877200000000 ] - [ 0.0022041200000000, 0.0048795300000000, 0.0000012700000000 ] - [ 0.0020832500000000, 0.0047829800000000, -0.0000095800000000 ] - [ 0.0022041200000000, 0.0048795300000000, -0.0000012700000000 ] - [ 0.0020832500000000, 0.0047829800000000, 0.0000095800000000 ] - [ -0.0203221600000000, -0.0055887900000000, -0.0005506800000000 ] - [ -0.0221635800000000, -0.0058641600000000, 0.0007840100000000 ] - [ -0.0203221600000000, -0.0055887900000000, 0.0005506800000000 ] - [ -0.0221635800000000, -0.0058641600000000, -0.0007840100000000 ] - [ -0.0188800100000000, 0.0056281600000000, 0.0000000000000000 ] - [ -0.1310833000000000, -0.0433675500000000, 0.0000000000000000 ] - [ -0.0203540900000000, 0.0056322600000000, 0.0000000000000000 ] - [ -0.0219122600000000, 0.0061243700000000, 0.0000000000000000 ] - [ 0.0205909900000000, 0.0060162900000000, 0.0000000000000000 ] - [ 0.0209370900000000, 0.0057301500000000, 0.0000000000000000 ] - [ 0.0206662000000000, 0.0057493300000000, 0.0000000000000000 ] - [ 0.0209235000000000, 0.0057942400000000, 0.0000000000000000 ] - [ 0.0204929000000000, -0.0062907600000000, -0.0000195900000000 ] - [ 0.0208969500000000, -0.0054475700000000, 0.0000644700000000 ] - [ 0.0204929000000000, -0.0062907600000000, 0.0000195900000000 ] - [ 0.0208969500000000, -0.0054475700000000, -0.0000644700000000 ] - [ -0.0038368400000000, 0.0003010300000000, -0.0002076500000000 ] - [ -0.0038015700000000, 0.0003259700000000, 0.0002135800000000 ] - [ -0.0040123500000000, 0.0000090700000000, 0.0000069900000000 ] - [ -0.0039748900000000, -0.0000913100000000, -0.0000449800000000 ] - [ 0.0039676300000000, -0.0000655700000000, 0.0000664900000000 ] - [ 0.0039455800000000, 0.0000468900000000, -0.0000072500000000 ] - [ 0.0039650700000000, -0.0000004100000000, -0.0000343700000000 ] - [ 0.0039939700000000, 0.0000109600000000, 0.0000124500000000 ] - [ -0.0040123500000000, 0.0000090700000000, -0.0000069900000000 ] - [ -0.0039748900000000, -0.0000913100000000, 0.0000449800000000 ] - [ -0.0038368400000000, 0.0003010300000000, 0.0002076500000000 ] - [ -0.0038015700000000, 0.0003259700000000, -0.0002135800000000 ] - [ 0.0039650700000000, -0.0000004100000000, 0.0000343700000000 ] - [ 0.0039939700000000, 0.0000109600000000, -0.0000124500000000 ] - [ 0.0039676300000000, -0.0000655700000000, -0.0000664900000000 ] - [ 0.0039455800000000, 0.0000468900000000, 0.0000072500000000 ] - [ 0.0211094400000000, -0.0132583100000000, -0.1025478800000000 ] - [ 0.0216121500000000, -0.0134378700000000, -0.1028478500000000 ] - [ 0.0196114700000000, -0.0132066600000000, -0.1026235900000000 ] - [ 0.0171150600000000, -0.0150980300000000, -0.0995121800000000 ] - [ -0.0079543400000000, 0.0086486100000000, 0.0000000000000000 ] - [ -0.0066213900000000, 0.0048782500000000, 0.0000000000000000 ] - [ -0.0074971500000000, 0.0084613300000000, 0.0000000000000000 ] - [ -0.0071487100000000, 0.0080700400000000, 0.0000000000000000 ] - [ -0.0211931200000000, 0.0135273500000000, -0.1026124000000000 ] - [ -0.0213253200000000, 0.0131832500000000, -0.1027660200000000 ] - [ -0.0212668700000000, 0.0134237000000000, -0.1027254600000000 ] - [ -0.0212651400000000, 0.0132222700000000, -0.1026358800000000 ] - [ 0.1126388400000000, 0.0597363200000000, 0.0000000000000000 ] - [ -0.0103892900000000, 0.0088195100000000, 0.0000000000000000 ] - [ -0.0086386900000000, 0.0093455300000000, 0.0000000000000000 ] - [ -0.0094836500000000, 0.0091843200000000, 0.0000000000000000 ] - [ 0.0196114700000000, -0.0132066600000000, 0.1026235900000000 ] - [ 0.0171150600000000, -0.0150980300000000, 0.0995121800000000 ] - [ 0.0211094400000000, -0.0132583100000000, 0.1025478800000000 ] - [ 0.0216121500000000, -0.0134378700000000, 0.1028478500000000 ] - [ 0.0210442900000000, 0.0131424000000000, 0.1023249800000000 ] - [ 0.0216467600000000, 0.0137742200000000, 0.1030430300000000 ] - [ 0.0212051000000000, 0.0132735600000000, 0.1027180300000000 ] - [ 0.0214431200000000, 0.0133694200000000, 0.1026200000000000 ] - [ 0.0074816400000000, 0.0080420700000000, 0.0000000000000000 ] - [ 0.0072636900000000, 0.0083469100000000, 0.0000000000000000 ] - [ 0.0074317300000000, 0.0083407600000000, 0.0000000000000000 ] - [ 0.0072978300000000, 0.0082971500000000, 0.0000000000000000 ] - [ 0.0091323400000000, 0.0092303200000000, 0.0000000000000000 ] - [ 0.0093852100000000, 0.0091227000000000, 0.0000000000000000 ] - [ 0.0091749300000000, 0.0092021400000000, 0.0000000000000000 ] - [ 0.0093264100000000, 0.0092068200000000, 0.0000000000000000 ] - [ 0.0076001100000000, -0.0078016800000000, 0.0001780500000000 ] - [ 0.0071740100000000, -0.0086733400000000, -0.0000496600000000 ] - [ 0.0076001100000000, -0.0078016800000000, -0.0001780500000000 ] - [ 0.0071740100000000, -0.0086733400000000, 0.0000496600000000 ] - [ -0.0211931200000000, 0.0135273500000000, 0.1026124000000000 ] - [ -0.0213253200000000, 0.0131832500000000, 0.1027660200000000 ] - [ -0.0212668700000000, 0.0134237000000000, 0.1027254600000000 ] - [ -0.0212651400000000, 0.0132222700000000, 0.1026358800000000 ] - [ 0.0210442900000000, 0.0131424000000000, -0.1023249800000000 ] - [ 0.0216467600000000, 0.0137742200000000, -0.1030430300000000 ] - [ 0.0212051000000000, 0.0132735600000000, -0.1027180300000000 ] - [ 0.0214431200000000, 0.0133694200000000, -0.1026200000000000 ] - [ -0.0212207500000000, -0.0132716300000000, -0.1026618200000000 ] - [ -0.0212950500000000, -0.0133196700000000, -0.1026833900000000 ] - [ -0.0212385600000000, -0.0132936600000000, -0.1026600500000000 ] - [ -0.0212797500000000, -0.0133331400000000, -0.1026887300000000 ] - [ 0.0090431300000000, -0.0093213600000000, -0.0000078600000000 ] - [ 0.0095101200000000, -0.0091459600000000, -0.0000378700000000 ] - [ 0.0090431300000000, -0.0093213600000000, 0.0000078600000000 ] - [ 0.0095101200000000, -0.0091459600000000, 0.0000378700000000 ] - [ -0.0074893300000000, -0.0085178000000000, 0.0000985900000000 ] - [ -0.0071084200000000, -0.0080937000000000, -0.0001490500000000 ] - [ -0.0074893300000000, -0.0085178000000000, -0.0000985900000000 ] - [ -0.0071084200000000, -0.0080937000000000, 0.0001490500000000 ] - [ -0.0084727100000000, -0.0096175500000000, 0.0001935700000000 ] - [ -0.0095715400000000, -0.0091730800000000, 0.0001250500000000 ] - [ -0.0084727100000000, -0.0096175500000000, -0.0001935700000000 ] - [ -0.0095715400000000, -0.0091730800000000, -0.0001250500000000 ] - [ -0.0212385600000000, -0.0132936600000000, 0.1026600500000000 ] - [ -0.0212797500000000, -0.0133331400000000, 0.1026887300000000 ] - [ -0.0212207500000000, -0.0132716300000000, 0.1026618200000000 ] - [ -0.0212950500000000, -0.0133196700000000, 0.1026833900000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0055189800000000, -0.0020271700000000, 0.0000521700000000 ] - [ 0.0056044700000000, -0.0019587400000000, 0.0000046400000000 ] - [ 0.0055189800000000, -0.0020271700000000, -0.0000521700000000 ] - [ 0.0056044700000000, -0.0019587400000000, -0.0000046400000000 ] - [ 0.0021229100000000, -0.0048475100000000, 0.0000000000000000 ] - [ 0.0023615200000000, -0.0057134600000000, 0.0000000000000000 ] - [ 0.0021586800000000, -0.0048253800000000, 0.0000000000000000 ] - [ 0.0021183200000000, -0.0048569900000000, 0.0000000000000000 ] - [ -0.0056270900000000, 0.0016514000000000, 0.0000000000000000 ] - [ -0.0054888200000000, 0.0015972400000000, 0.0000000000000000 ] - [ -0.0055819800000000, 0.0017028700000000, 0.0000000000000000 ] - [ -0.0055708000000000, 0.0016830700000000, 0.0000000000000000 ] - [ 0.0040226700000000, 0.0095957700000000, 0.0000000000000000 ] - [ 0.0047979200000000, 0.0021308600000000, 0.0000000000000000 ] - [ 0.0056280200000000, 0.0019831900000000, 0.0000000000000000 ] - [ 0.0055619900000000, 0.0019291000000000, 0.0000000000000000 ] - [ -0.0020152100000000, 0.0056451000000000, 0.0005952800000000 ] - [ -0.0022646700000000, 0.0050073100000000, 0.0000396300000000 ] - [ -0.0020152100000000, 0.0056451000000000, -0.0005952800000000 ] - [ -0.0022646700000000, 0.0050073100000000, -0.0000396300000000 ] - [ -0.0025333300000000, 0.0008467200000000, 0.0000000000000000 ] - [ -0.0021473800000000, -0.0048833900000000, 0.0000000000000000 ] - [ -0.0021619500000000, -0.0048251800000000, 0.0000000000000000 ] - [ -0.0021385000000000, -0.0048325900000000, 0.0000000000000000 ] - [ -0.0054956100000000, -0.0016228400000000, -0.0000242400000000 ] - [ -0.0057785900000000, -0.0016991300000000, -0.0006745200000000 ] - [ -0.0054956100000000, -0.0016228400000000, 0.0000242400000000 ] - [ -0.0057785900000000, -0.0016991300000000, 0.0006745200000000 ] - [ 0.0021296200000000, 0.0046934800000000, -0.0000123900000000 ] - [ 0.0021299100000000, 0.0046428300000000, -0.0000086400000000 ] - [ 0.0021296200000000, 0.0046934800000000, 0.0000123900000000 ] - [ 0.0021299100000000, 0.0046428300000000, 0.0000086400000000 ] - [ -0.0209032200000000, -0.0060696000000000, 0.0002888800000000 ] - [ -0.0201122700000000, -0.0063571000000000, 0.0001757300000000 ] - [ -0.0209032200000000, -0.0060696000000000, -0.0002888800000000 ] - [ -0.0201122700000000, -0.0063571000000000, -0.0001757300000000 ] - [ -0.0216301900000000, 0.0068053100000000, 0.0000000000000000 ] - [ 0.0241576600000000, 0.0425384400000000, 0.0000000000000000 ] - [ -0.0209772700000000, 0.0061368100000000, 0.0000000000000000 ] - [ -0.0205881600000000, 0.0063565100000000, 0.0000000000000000 ] - [ 0.0208220800000000, 0.0049770400000000, 0.0000000000000000 ] - [ 0.0206962000000000, 0.0054243100000000, 0.0000000000000000 ] - [ 0.0207317900000000, 0.0054125000000000, 0.0000000000000000 ] - [ 0.0207380100000000, 0.0054904600000000, 0.0000000000000000 ] - [ 0.0209882300000000, -0.0062071600000000, -0.0001995300000000 ] - [ 0.0206725400000000, -0.0055538800000000, -0.0003612400000000 ] - [ 0.0209882300000000, -0.0062071600000000, 0.0001995300000000 ] - [ 0.0206725400000000, -0.0055538800000000, 0.0003612400000000 ] - [ -0.0041777800000000, -0.0000628200000000, 0.0001657300000000 ] - [ -0.0041361200000000, 0.0002804900000000, 0.0000338700000000 ] - [ -0.0039717300000000, 0.0000288900000000, -0.0000074700000000 ] - [ -0.0039912600000000, 0.0000271600000000, -0.0000295300000000 ] - [ 0.0039770800000000, -0.0001154800000000, 0.0000325000000000 ] - [ 0.0041036000000000, -0.0001241300000000, 0.0000349300000000 ] - [ 0.0039680400000000, -0.0000341300000000, -0.0000371900000000 ] - [ 0.0040007600000000, -0.0000334300000000, -0.0000007600000000 ] - [ -0.0039717300000000, 0.0000288900000000, 0.0000074700000000 ] - [ -0.0039912600000000, 0.0000271600000000, 0.0000295300000000 ] - [ -0.0041777800000000, -0.0000628200000000, -0.0001657300000000 ] - [ -0.0041361200000000, 0.0002804900000000, -0.0000338700000000 ] - [ 0.0039680400000000, -0.0000341300000000, 0.0000371900000000 ] - [ 0.0040007600000000, -0.0000334300000000, 0.0000007600000000 ] - [ 0.0039770800000000, -0.0001154800000000, -0.0000325000000000 ] - [ 0.0041036000000000, -0.0001241300000000, -0.0000349300000000 ] - [ 0.0213271900000000, -0.0134001000000000, -0.1027412800000000 ] - [ 0.0211587600000000, -0.0134570500000000, -0.1026289600000000 ] - [ 0.0219985400000000, -0.0137803600000000, -0.1027137500000000 ] - [ 0.0219109200000000, -0.0155870200000000, -0.1035743500000000 ] - [ -0.0075143500000000, 0.0076259200000000, 0.0000000000000000 ] - [ -0.0019966500000000, 0.0124037700000000, 0.0000000000000000 ] - [ -0.0073339300000000, 0.0080320600000000, 0.0000000000000000 ] - [ -0.0073489300000000, 0.0079851100000000, 0.0000000000000000 ] - [ -0.0213692100000000, 0.0135760500000000, -0.1026162900000000 ] - [ -0.0211410500000000, 0.0134154300000000, -0.1024203300000000 ] - [ -0.0213503100000000, 0.0134168100000000, -0.1027888900000000 ] - [ -0.0212605000000000, 0.0133059900000000, -0.1027637700000000 ] - [ -0.0579586900000000, -0.0427318400000000, 0.0000000000000000 ] - [ -0.0088506700000000, 0.0090918900000000, 0.0000000000000000 ] - [ -0.0093775700000000, 0.0089501800000000, 0.0000000000000000 ] - [ -0.0092168900000000, 0.0090906100000000, 0.0000000000000000 ] - [ 0.0219985400000000, -0.0137803600000000, 0.1027137500000000 ] - [ 0.0219109200000000, -0.0155870200000000, 0.1035743500000000 ] - [ 0.0213271900000000, -0.0134001000000000, 0.1027412800000000 ] - [ 0.0211587600000000, -0.0134570500000000, 0.1026289600000000 ] - [ 0.0214053100000000, 0.0133647400000000, 0.1028809600000000 ] - [ 0.0208866200000000, 0.0130749300000000, 0.1028513800000000 ] - [ 0.0212772900000000, 0.0133190800000000, 0.1026092200000000 ] - [ 0.0211115200000000, 0.0133342900000000, 0.1025266500000000 ] - [ 0.0073786000000000, 0.0091456100000000, 0.0000000000000000 ] - [ 0.0073986700000000, 0.0086374300000000, 0.0000000000000000 ] - [ 0.0074018300000000, 0.0086329700000000, 0.0000000000000000 ] - [ 0.0073864400000000, 0.0085641700000000, 0.0000000000000000 ] - [ 0.0092633800000000, 0.0093401400000000, 0.0000000000000000 ] - [ 0.0091559800000000, 0.0095372000000000, 0.0000000000000000 ] - [ 0.0092350600000000, 0.0093206900000000, 0.0000000000000000 ] - [ 0.0092398000000000, 0.0093479500000000, 0.0000000000000000 ] - [ 0.0071712300000000, -0.0080457600000000, 0.0004287300000000 ] - [ 0.0074800600000000, -0.0084735000000000, 0.0001187600000000 ] - [ 0.0071712300000000, -0.0080457600000000, -0.0004287300000000 ] - [ 0.0074800600000000, -0.0084735000000000, -0.0001187600000000 ] - [ -0.0213692100000000, 0.0135760500000000, 0.1026162900000000 ] - [ -0.0211410500000000, 0.0134154300000000, 0.1024203300000000 ] - [ -0.0213503100000000, 0.0134168100000000, 0.1027888900000000 ] - [ -0.0212605000000000, 0.0133059900000000, 0.1027637700000000 ] - [ 0.0214053100000000, 0.0133647400000000, -0.1028809600000000 ] - [ 0.0208866200000000, 0.0130749300000000, -0.1028513800000000 ] - [ 0.0212772900000000, 0.0133190800000000, -0.1026092200000000 ] - [ 0.0211115200000000, 0.0133342900000000, -0.1025266500000000 ] - [ -0.0212265600000000, -0.0131658100000000, -0.1026492100000000 ] - [ -0.0212376400000000, -0.0132052400000000, -0.1026487100000000 ] - [ -0.0211974300000000, -0.0130405600000000, -0.1025952400000000 ] - [ -0.0212564000000000, -0.0131320500000000, -0.1026304300000000 ] - [ 0.0093536000000000, -0.0092098600000000, 0.0000970700000000 ] - [ 0.0091792600000000, -0.0090460500000000, 0.0001758400000000 ] - [ 0.0093536000000000, -0.0092098600000000, -0.0000970700000000 ] - [ 0.0091792600000000, -0.0090460500000000, -0.0001758400000000 ] - [ -0.0073267200000000, -0.0080869500000000, -0.0000472300000000 ] - [ -0.0074532400000000, -0.0080064300000000, -0.0000176700000000 ] - [ -0.0073267200000000, -0.0080869500000000, 0.0000472300000000 ] - [ -0.0074532400000000, -0.0080064300000000, 0.0000176700000000 ] - [ -0.0096496600000000, -0.0087204400000000, -0.0005221400000000 ] - [ -0.0092055500000000, -0.0091352800000000, -0.0000715600000000 ] - [ -0.0096496600000000, -0.0087204400000000, 0.0005221400000000 ] - [ -0.0092055500000000, -0.0091352800000000, 0.0000715600000000 ] - [ -0.0211974300000000, -0.0130405600000000, 0.1025952400000000 ] - [ -0.0212564000000000, -0.0131320500000000, 0.1026304300000000 ] - [ -0.0212265600000000, -0.0131658100000000, 0.1026492100000000 ] - [ -0.0212376400000000, -0.0132052400000000, 0.1026487100000000 ]- atom: 77 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0056496000000000, -0.0015997400000000, -0.0000513300000000 ] - [ 0.0055637600000000, -0.0016674800000000, -0.0000046500000000 ] - [ 0.0056496000000000, -0.0015997400000000, 0.0000513300000000 ] - [ 0.0055637600000000, -0.0016674800000000, 0.0000046500000000 ] - [ 0.0021645200000000, -0.0048014000000000, 0.0000000000000000 ] - [ 0.0019243400000000, -0.0039322000000000, 0.0000000000000000 ] - [ 0.0021287800000000, -0.0048237400000000, 0.0000000000000000 ] - [ 0.0021692500000000, -0.0047925300000000, 0.0000000000000000 ] - [ -0.0055420800000000, 0.0019750600000000, 0.0000000000000000 ] - [ -0.0056783900000000, 0.0020298700000000, 0.0000000000000000 ] - [ -0.0055865800000000, 0.0019238400000000, 0.0000000000000000 ] - [ -0.0055976200000000, 0.0019440000000000, 0.0000000000000000 ] - [ 0.0072849200000000, -0.0062550200000000, 0.0000000000000000 ] - [ 0.0063724000000000, 0.0014919000000000, 0.0000000000000000 ] - [ 0.0055413300000000, 0.0016429200000000, 0.0000000000000000 ] - [ 0.0056061000000000, 0.0016970300000000, 0.0000000000000000 ] - [ -0.0022672900000000, 0.0040093200000000, -0.0005910900000000 ] - [ -0.0020260100000000, 0.0046430300000000, -0.0000401400000000 ] - [ -0.0022672900000000, 0.0040093200000000, 0.0005910900000000 ] - [ -0.0020260100000000, 0.0046430300000000, 0.0000401400000000 ] - [ -0.0017505900000000, -0.0102237000000000, 0.0000000000000000 ] - [ -0.0021415100000000, -0.0047646800000000, 0.0000000000000000 ] - [ -0.0021250000000000, -0.0048225700000000, 0.0000000000000000 ] - [ -0.0021492400000000, -0.0048158100000000, 0.0000000000000000 ] - [ -0.0056728800000000, -0.0020034700000000, 0.0000247600000000 ] - [ -0.0053891500000000, -0.0019311800000000, 0.0006758800000000 ] - [ -0.0056728800000000, -0.0020034700000000, -0.0000247600000000 ] - [ -0.0053891500000000, -0.0019311800000000, -0.0006758800000000 ] - [ 0.0021577100000000, 0.0049556000000000, 0.0000125900000000 ] - [ 0.0021577100000000, 0.0050064700000000, 0.0000090500000000 ] - [ 0.0021577100000000, 0.0049556000000000, -0.0000125900000000 ] - [ 0.0021577100000000, 0.0050064700000000, -0.0000090500000000 ] - [ -0.0207204200000000, -0.0054628800000000, -0.0002860300000000 ] - [ -0.0215025300000000, -0.0051752300000000, -0.0001774900000000 ] - [ -0.0207204200000000, -0.0054628800000000, 0.0002860300000000 ] - [ -0.0215025300000000, -0.0051752300000000, 0.0001774900000000 ] - [ -0.0199974400000000, 0.0047249800000000, 0.0000000000000000 ] - [ -0.0667180600000000, -0.0310811000000000, 0.0000000000000000 ] - [ -0.0206458000000000, 0.0053948100000000, 0.0000000000000000 ] - [ -0.0210323600000000, 0.0051715300000000, 0.0000000000000000 ] - [ 0.0207997200000000, 0.0065514500000000, 0.0000000000000000 ] - [ 0.0209256900000000, 0.0061081600000000, 0.0000000000000000 ] - [ 0.0208905700000000, 0.0061194000000000, 0.0000000000000000 ] - [ 0.0208839100000000, 0.0060417600000000, 0.0000000000000000 ] - [ 0.0206336500000000, -0.0053288500000000, 0.0002016300000000 ] - [ 0.0209505300000000, -0.0059817100000000, 0.0003632200000000 ] - [ 0.0206336500000000, -0.0053288500000000, -0.0002016300000000 ] - [ 0.0209505300000000, -0.0059817100000000, -0.0003632200000000 ] - [ -0.0038087300000000, 0.0000653600000000, -0.0001635300000000 ] - [ -0.0038440500000000, -0.0002808400000000, -0.0000362100000000 ] - [ -0.0040102400000000, -0.0000285500000000, 0.0000072100000000 ] - [ -0.0039905700000000, -0.0000261400000000, 0.0000294900000000 ] - [ 0.0040049200000000, 0.0001157400000000, -0.0000330800000000 ] - [ 0.0038780600000000, 0.0001247100000000, -0.0000351200000000 ] - [ 0.0040136900000000, 0.0000341800000000, 0.0000370000000000 ] - [ 0.0039811700000000, 0.0000335300000000, 0.0000006800000000 ] - [ -0.0040102400000000, -0.0000285500000000, -0.0000072100000000 ] - [ -0.0039905700000000, -0.0000261400000000, -0.0000294900000000 ] - [ -0.0038087300000000, 0.0000653600000000, 0.0001635300000000 ] - [ -0.0038440500000000, -0.0002808400000000, 0.0000362100000000 ] - [ 0.0040136900000000, 0.0000341800000000, -0.0000370000000000 ] - [ 0.0039811700000000, 0.0000335300000000, -0.0000006800000000 ] - [ 0.0040049200000000, 0.0001157400000000, 0.0000330800000000 ] - [ 0.0038780600000000, 0.0001247100000000, 0.0000351200000000 ] - [ 0.0212016100000000, -0.0131918200000000, -0.1025965000000000 ] - [ 0.0213696100000000, -0.0131342000000000, -0.1027074100000000 ] - [ 0.0205324600000000, -0.0128204600000000, -0.1026249400000000 ] - [ 0.0206445100000000, -0.0109877100000000, -0.1017780300000000 ] - [ -0.0072109800000000, 0.0090278700000000, 0.0000000000000000 ] - [ -0.0128075400000000, 0.0041652700000000, 0.0000000000000000 ] - [ -0.0073920500000000, 0.0086216700000000, 0.0000000000000000 ] - [ -0.0073773400000000, 0.0086708800000000, 0.0000000000000000 ] - [ -0.0211596800000000, 0.0130173500000000, -0.1027219100000000 ] - [ -0.0213875000000000, 0.0131779400000000, -0.1029182900000000 ] - [ -0.0211783200000000, 0.0131765500000000, -0.1025487500000000 ] - [ -0.0212680400000000, 0.0132871900000000, -0.1025736600000000 ] - [ 0.0402869200000000, 0.0612681300000000, 0.0000000000000000 ] - [ -0.0096291400000000, 0.0093300000000000, 0.0000000000000000 ] - [ -0.0091081200000000, 0.0094706700000000, 0.0000000000000000 ] - [ -0.0092669100000000, 0.0093298000000000, 0.0000000000000000 ] - [ 0.0205324600000000, -0.0128204600000000, 0.1026249400000000 ] - [ 0.0206445100000000, -0.0109877100000000, 0.1017780300000000 ] - [ 0.0212016100000000, -0.0131918200000000, 0.1025965000000000 ] - [ 0.0213696100000000, -0.0131342000000000, 0.1027074100000000 ] - [ 0.0211248300000000, 0.0132275700000000, 0.1024585100000000 ] - [ 0.0216386100000000, 0.0135159100000000, 0.1024855400000000 ] - [ 0.0212514900000000, 0.0132731700000000, 0.1027281000000000 ] - [ 0.0214157800000000, 0.0132577600000000, 0.1028105400000000 ] - [ 0.0073470000000000, 0.0075104700000000, 0.0000000000000000 ] - [ 0.0073278500000000, 0.0080159500000000, 0.0000000000000000 ] - [ 0.0073242100000000, 0.0080209100000000, 0.0000000000000000 ] - [ 0.0073400900000000, 0.0080895400000000, 0.0000000000000000 ] - [ 0.0092216700000000, 0.0090797600000000, 0.0000000000000000 ] - [ 0.0093281900000000, 0.0088837000000000, 0.0000000000000000 ] - [ 0.0092496600000000, 0.0090993700000000, 0.0000000000000000 ] - [ 0.0092449700000000, 0.0090721300000000, 0.0000000000000000 ] - [ 0.0075547900000000, -0.0086032200000000, -0.0004282900000000 ] - [ 0.0072464500000000, -0.0081762000000000, -0.0001190600000000 ] - [ 0.0075547900000000, -0.0086032200000000, 0.0004282900000000 ] - [ 0.0072464500000000, -0.0081762000000000, 0.0001190600000000 ] - [ -0.0211596800000000, 0.0130173500000000, 0.1027219100000000 ] - [ -0.0213875000000000, 0.0131779400000000, 0.1029182900000000 ] - [ -0.0211783200000000, 0.0131765500000000, 0.1025487500000000 ] - [ -0.0212680400000000, 0.0132871900000000, 0.1025736600000000 ] - [ 0.0211248300000000, 0.0132275700000000, -0.1024585100000000 ] - [ 0.0216386100000000, 0.0135159100000000, -0.1024855400000000 ] - [ 0.0212514900000000, 0.0132731700000000, -0.1027281000000000 ] - [ 0.0214157800000000, 0.0132577600000000, -0.1028105400000000 ] - [ -0.0213020900000000, -0.0134259200000000, -0.1026887600000000 ] - [ -0.0212907700000000, -0.0133868100000000, -0.1026891500000000 ] - [ -0.0213304800000000, -0.0135502700000000, -0.1027419700000000 ] - [ -0.0212719800000000, -0.0134602900000000, -0.1027072500000000 ] - [ 0.0091312100000000, -0.0092087700000000, -0.0000976900000000 ] - [ 0.0093058000000000, -0.0093727600000000, -0.0001769100000000 ] - [ 0.0091312100000000, -0.0092087700000000, 0.0000976900000000 ] - [ 0.0093058000000000, -0.0093727600000000, 0.0001769100000000 ] - [ -0.0073991000000000, -0.0085661100000000, 0.0000466900000000 ] - [ -0.0072742200000000, -0.0086481000000000, 0.0000180200000000 ] - [ -0.0073991000000000, -0.0085661100000000, -0.0000466900000000 ] - [ -0.0072742200000000, -0.0086481000000000, -0.0000180200000000 ] - [ -0.0088388800000000, -0.0096979100000000, 0.0005191100000000 ] - [ -0.0092777000000000, -0.0092847700000000, 0.0000709700000000 ] - [ -0.0088388800000000, -0.0096979100000000, -0.0005191100000000 ] - [ -0.0092777000000000, -0.0092847700000000, -0.0000709700000000 ] - [ -0.0213304800000000, -0.0135502700000000, 0.1027419700000000 ] - [ -0.0212719800000000, -0.0134602900000000, 0.1027072500000000 ] - [ -0.0213020900000000, -0.0134259200000000, 0.1026887600000000 ] - [ -0.0212907700000000, -0.0133868100000000, 0.1026891500000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0056702900000000, -0.0017297500000000, 0.0000079700000000 ] - [ 0.0055083700000000, -0.0017338800000000, -0.0000273900000000 ] - [ 0.0054981400000000, -0.0018968700000000, 0.0000080400000000 ] - [ 0.0056598700000000, -0.0018924200000000, -0.0000270900000000 ] - [ 0.0021433700000000, -0.0048245100000000, 0.0000560400000000 ] - [ 0.0021441900000000, -0.0048260600000000, 0.0000600700000000 ] - [ 0.0021434000000000, -0.0048243200000000, -0.0000650100000000 ] - [ 0.0021437100000000, -0.0048243100000000, -0.0000893100000000 ] - [ -0.0055843900000000, 0.0018130300000000, 0.0000455300000000 ] - [ -0.0055841200000000, 0.0018133100000000, 0.0001998900000000 ] - [ -0.0055843600000000, 0.0018130400000000, -0.0000513200000000 ] - [ -0.0055842400000000, 0.0018130900000000, -0.0001417200000000 ] - [ 0.0055815500000000, 0.0018287900000000, 0.0005022900000000 ] - [ 0.0055824600000000, 0.0018133900000000, 0.0004055300000000 ] - [ 0.0055839600000000, 0.0018137200000000, -0.0002074500000000 ] - [ 0.0055842500000000, 0.0018134300000000, -0.0001243000000000 ] - [ -0.0015040200000000, 0.0049539800000000, 0.0010700300000000 ] - [ -0.0025215100000000, 0.0048437400000000, -0.0001522100000000 ] - [ -0.0027915500000000, 0.0047012500000000, 0.0012106200000000 ] - [ -0.0017663900000000, 0.0048060200000000, -0.0001510500000000 ] - [ -0.0021404800000000, -0.0048373800000000, 0.0004399900000000 ] - [ -0.0021439200000000, -0.0048242700000000, 0.0002152200000000 ] - [ -0.0021435600000000, -0.0048250100000000, -0.0003117100000000 ] - [ -0.0021437400000000, -0.0048245300000000, -0.0001250600000000 ] - [ -0.0055294000000000, -0.0018086500000000, 0.0000072600000000 ] - [ -0.0056676400000000, -0.0022562900000000, -0.0001541700000000 ] - [ -0.0056399400000000, -0.0018173900000000, 0.0000078500000000 ] - [ -0.0054993600000000, -0.0013692900000000, -0.0001515100000000 ] - [ 0.0021493300000000, 0.0048185800000000, 0.0000011400000000 ] - [ 0.0021493000000000, 0.0048519200000000, 0.0000030600000000 ] - [ 0.0021376000000000, 0.0048299900000000, 0.0000013000000000 ] - [ 0.0021380300000000, 0.0047968400000000, 0.0000032200000000 ] - [ -0.0209659700000000, -0.0057106900000000, 0.0000590500000000 ] - [ -0.0212159300000000, -0.0053681200000000, -0.0005704900000000 ] - [ -0.0206575900000000, -0.0058215900000000, 0.0000589100000000 ] - [ -0.0204006100000000, -0.0061643600000000, -0.0005671200000000 ] - [ -0.0208143900000000, 0.0057673300000000, 0.0000995700000000 ] - [ -0.0205905900000000, 0.0058741000000000, 0.0126358600000000 ] - [ -0.0208115400000000, 0.0057664100000000, -0.0003904300000000 ] - [ -0.0208062900000000, 0.0057673200000000, -0.0010478700000000 ] - [ 0.0208115400000000, 0.0057656400000000, 0.0001394200000000 ] - [ 0.0208109600000000, 0.0057657800000000, 0.0000779000000000 ] - [ 0.0208113500000000, 0.0057656300000000, -0.0001601000000000 ] - [ 0.0208109300000000, 0.0057656500000000, -0.0001038900000000 ] - [ 0.0208497300000000, -0.0066432700000000, 0.0001698800000000 ] - [ 0.0209321700000000, -0.0060913300000000, 0.0000778200000000 ] - [ 0.0207740900000000, -0.0048841900000000, 0.0001720000000000 ] - [ 0.0206896200000000, -0.0054406400000000, 0.0000794200000000 ] - [ -0.0038893300000000, 0.0001218800000000, -0.0000538600000000 ] - [ -0.0040543700000000, 0.0000364000000000, -0.0002051500000000 ] - [ -0.0039442000000000, -0.0000016400000000, 0.0000236000000000 ] - [ -0.0040136000000000, -0.0000580900000000, -0.0000314700000000 ] - [ 0.0039682100000000, 0.0000052400000000, -0.0000470900000000 ] - [ 0.0039819500000000, 0.0000073500000000, -0.0000172200000000 ] - [ 0.0040377200000000, 0.0000094400000000, 0.0000630200000000 ] - [ 0.0039935300000000, -0.0000004000000000, 0.0000179200000000 ] - [ -0.0040379000000000, 0.0000016000000000, 0.0000233400000000 ] - [ -0.0039689300000000, 0.0000581100000000, -0.0000317400000000 ] - [ -0.0040960000000000, -0.0001234700000000, -0.0000540700000000 ] - [ -0.0039295800000000, -0.0000413400000000, -0.0002052100000000 ] - [ 0.0039447600000000, -0.0000093900000000, 0.0000626800000000 ] - [ 0.0039886900000000, 0.0000004200000000, 0.0000179800000000 ] - [ 0.0040140600000000, -0.0000054200000000, -0.0000474400000000 ] - [ 0.0040007500000000, -0.0000076800000000, -0.0000173700000000 ] - [ 0.0211548600000000, -0.0132676800000000, -0.1024999100000000 ] - [ 0.0212029900000000, -0.0131913600000000, -0.1022808500000000 ] - [ 0.0212251900000000, -0.0131338100000000, -0.1030604800000000 ] - [ 0.0160678400000000, -0.0150005700000000, -0.1025859300000000 ] - [ -0.0073627500000000, 0.0083262700000000, -0.0000575800000000 ] - [ -0.0073581000000000, 0.0083357100000000, -0.0021524000000000 ] - [ -0.0073628300000000, 0.0083256300000000, 0.0001009900000000 ] - [ -0.0073637400000000, 0.0083258900000000, 0.0002494000000000 ] - [ -0.0213302200000000, 0.0134027300000000, -0.1027383100000000 ] - [ -0.0212987600000000, 0.0133195400000000, -0.1027305400000000 ] - [ -0.0211769700000000, 0.0130733600000000, -0.1025880900000000 ] - [ -0.0212391100000000, 0.0132369100000000, -0.1026378000000000 ] - [ -0.0094155400000000, 0.0090810000000000, -0.0139802300000000 ] - [ -0.0092408200000000, 0.0092097300000000, -0.0000394500000000 ] - [ -0.0092438300000000, 0.0092087400000000, 0.0011390700000000 ] - [ -0.0092415300000000, 0.0092102700000000, 0.0001463600000000 ] - [ 0.0212982400000000, -0.0134573400000000, 0.1022714500000000 ] - [ 0.0264324000000000, -0.0115881400000000, 0.1027497600000000 ] - [ 0.0213745800000000, -0.0133255300000000, 0.1028380200000000 ] - [ 0.0213213600000000, -0.0134016100000000, 0.1030549400000000 ] - [ 0.0212556400000000, 0.0133270100000000, 0.1026217700000000 ] - [ 0.0211984000000000, 0.0136365500000000, 0.1028727300000000 ] - [ 0.0212782800000000, 0.0132912500000000, 0.1026970000000000 ] - [ 0.0214131100000000, 0.0132927500000000, 0.1028929200000000 ] - [ 0.0073628500000000, 0.0083262600000000, -0.0000824100000000 ] - [ 0.0073631300000000, 0.0083263800000000, -0.0000630800000000 ] - [ 0.0073628500000000, 0.0083263000000000, 0.0000903700000000 ] - [ 0.0073630900000000, 0.0083265300000000, 0.0000563900000000 ] - [ 0.0092420500000000, 0.0092102200000000, -0.0000296200000000 ] - [ 0.0092415800000000, 0.0092105400000000, -0.0000611100000000 ] - [ 0.0092418900000000, 0.0092102800000000, 0.0000343000000000 ] - [ 0.0092419200000000, 0.0092102700000000, 0.0000642100000000 ] - [ 0.0072581200000000, -0.0073881000000000, 0.0000241000000000 ] - [ 0.0073805400000000, -0.0080100300000000, 0.0000114100000000 ] - [ 0.0074671200000000, -0.0092687400000000, 0.0000221000000000 ] - [ 0.0073461500000000, -0.0086413000000000, 0.0000104800000000 ] - [ -0.0211986400000000, 0.0131903200000000, 0.1025988100000000 ] - [ -0.0212294900000000, 0.0132743000000000, 0.1026060800000000 ] - [ -0.0213516900000000, 0.0135183700000000, 0.1027495600000000 ] - [ -0.0212896400000000, 0.0133564200000000, 0.1027004300000000 ] - [ 0.0212735800000000, 0.0132658100000000, -0.1027164600000000 ] - [ 0.0213287700000000, 0.0129543400000000, -0.1024631800000000 ] - [ 0.0212507500000000, 0.0133019800000000, -0.1026412100000000 ] - [ 0.0211148100000000, 0.0133005500000000, -0.1024453500000000 ] - [ -0.0212337100000000, -0.0132555900000000, -0.1026262700000000 ] - [ -0.0212482400000000, -0.0132895100000000, -0.1026269500000000 ] - [ -0.0212804000000000, -0.0133087300000000, -0.1027080600000000 ] - [ -0.0212826000000000, -0.0132968100000000, -0.1027054500000000 ] - [ 0.0092500400000000, -0.0091126400000000, -0.0000116000000000 ] - [ 0.0092788500000000, -0.0090340500000000, -0.0000224100000000 ] - [ 0.0092346100000000, -0.0093073300000000, -0.0000121100000000 ] - [ 0.0092036400000000, -0.0093869300000000, -0.0000232700000000 ] - [ -0.0073444900000000, -0.0083712200000000, -0.0000093100000000 ] - [ -0.0073268800000000, -0.0086755500000000, 0.0000966200000000 ] - [ -0.0073813000000000, -0.0082804100000000, -0.0000092700000000 ] - [ -0.0074001100000000, -0.0079764400000000, 0.0000960300000000 ] - [ -0.0090517500000000, -0.0097294000000000, 0.0002303500000000 ] - [ -0.0091165800000000, -0.0092814000000000, -0.0000123600000000 ] - [ -0.0094350300000000, -0.0086880500000000, 0.0002302000000000 ] - [ -0.0093666700000000, -0.0091389300000000, -0.0000124300000000 ] - [ -0.0212485700000000, -0.0132841200000000, 0.1026297100000000 ] - [ -0.0212460600000000, -0.0132959100000000, 0.1026320900000000 ] - [ -0.0212953200000000, -0.0133374400000000, 0.1027114400000000 ] - [ -0.0212803300000000, -0.0133034300000000, 0.1027107500000000 ]