# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1dc09810-0f19-4a3e-960c-3fda826f2166/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 Tb2BaO4 / Pnma (62) / materials id 18258](https://mdr.nims.go.jp/datasets/84d9236c-43d4-4f66-a6d8-ce5527dab9ed) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.373949039999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.461846950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.094986960000000 ] # c points: - symbol: O # 1 coordinates: [ 0.930518500000000, 0.250000000000000, 0.924942450000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.069481500000000, 0.750000000000000, 0.075057550000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.430518500000000, 0.250000000000000, 0.575057550000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.569481500000000, 0.750000000000000, 0.424942450000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.017472660000000, 0.250000000000000, 0.282512910000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.982527340000000, 0.750000000000000, 0.717487090000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.517472660000000, 0.250000000000000, 0.217487090000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.482527340000000, 0.750000000000000, 0.782512910000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.616952990000000, 0.250000000000000, 0.982340480000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.383047010000000, 0.750000000000000, 0.017659520000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.116952990000000, 0.250000000000000, 0.517659520000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.883047010000000, 0.750000000000000, 0.482340480000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.789558270000000, 0.750000000000000, 0.161372540000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.210441730000000, 0.250000000000000, 0.838627460000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.289558270000000, 0.750000000000000, 0.338627460000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.710441730000000, 0.250000000000000, 0.661372540000000 ] mass: 15.999400 - symbol: Ba # 17 coordinates: [ 0.247672410000000, 0.750000000000000, 0.649271300000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.752327590000000, 0.250000000000000, 0.350728700000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.747672410000000, 0.750000000000000, 0.850728700000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.252327590000000, 0.250000000000000, 0.149271300000000 ] mass: 137.327000 - symbol: Tb # 21 coordinates: [ 0.924242930000000, 0.250000000000000, 0.110710430000000 ] mass: 158.925350 - symbol: Tb # 22 coordinates: [ 0.075757070000000, 0.750000000000000, 0.889289570000000 ] mass: 158.925350 - symbol: Tb # 23 coordinates: [ 0.424242930000000, 0.250000000000000, 0.389289570000000 ] mass: 158.925350 - symbol: Tb # 24 coordinates: [ 0.575757070000000, 0.750000000000000, 0.610710430000000 ] mass: 158.925350 - symbol: Tb # 25 coordinates: [ 0.576976050000000, 0.750000000000000, 0.109777180000000 ] mass: 158.925350 - symbol: Tb # 26 coordinates: [ 0.423023950000000, 0.250000000000000, 0.890222820000000 ] mass: 158.925350 - symbol: Tb # 27 coordinates: [ 0.076976050000000, 0.750000000000000, 0.390222820000000 ] mass: 158.925350 - symbol: Tb # 28 coordinates: [ 0.923023950000000, 0.250000000000000, 0.609777180000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.096395306757744, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.288863145726301, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.082678882028328 ] # c*unit_cell: lattice: - [ 10.373949039999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.461846950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.094986960000000 ] # c points: - symbol: O # 1 coordinates: [ 0.930518500000000, 0.250000000000000, 0.924942450000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.069481500000000, 0.750000000000000, 0.075057550000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.430518500000000, 0.250000000000000, 0.575057550000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.569481500000000, 0.750000000000000, 0.424942450000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.017472660000000, 0.250000000000000, 0.282512910000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.982527340000000, 0.750000000000000, 0.717487090000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.517472660000000, 0.250000000000000, 0.217487090000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.482527340000000, 0.750000000000000, 0.782512910000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.616952990000000, 0.250000000000000, 0.982340480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.383047010000000, 0.750000000000000, 0.017659520000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.116952990000000, 0.250000000000000, 0.517659520000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.883047010000000, 0.750000000000000, 0.482340480000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.789558270000000, 0.750000000000000, 0.161372540000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.210441730000000, 0.250000000000000, 0.838627460000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.289558270000000, 0.750000000000000, 0.338627460000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.710441730000000, 0.250000000000000, 0.661372540000000 ] mass: 15.999400 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.247672410000000, 0.750000000000000, 0.649271300000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.752327590000000, 0.250000000000000, 0.350728700000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.747672410000000, 0.750000000000000, 0.850728700000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.252327590000000, 0.250000000000000, 0.149271300000000 ] mass: 137.327000 reduced_to: 20 - symbol: Tb # 21 coordinates: [ 0.924242930000000, 0.250000000000000, 0.110710430000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 22 coordinates: [ 0.075757070000000, 0.750000000000000, 0.889289570000000 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 23 coordinates: [ 0.424242930000000, 0.250000000000000, 0.389289570000000 ] mass: 158.925350 reduced_to: 23 - symbol: Tb # 24 coordinates: [ 0.575757070000000, 0.750000000000000, 0.610710430000000 ] mass: 158.925350 reduced_to: 24 - symbol: Tb # 25 coordinates: [ 0.576976050000000, 0.750000000000000, 0.109777180000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 26 coordinates: [ 0.423023950000000, 0.250000000000000, 0.890222820000000 ] mass: 158.925350 reduced_to: 26 - symbol: Tb # 27 coordinates: [ 0.076976050000000, 0.750000000000000, 0.390222820000000 ] mass: 158.925350 reduced_to: 27 - symbol: Tb # 28 coordinates: [ 0.923023950000000, 0.250000000000000, 0.609777180000000 ] mass: 158.925350 reduced_to: 28supercell: lattice: - [ 10.373949039999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.847387800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.094986960000000 ] # c points: - symbol: O # 1 coordinates: [ 0.930518500000000, 0.062500000000000, 0.924942450000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.930518500000000, 0.312500000000000, 0.924942450000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.930518500000000, 0.562500000000000, 0.924942450000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.930518500000000, 0.812500000000000, 0.924942450000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.069481500000000, 0.187500000000000, 0.075057550000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.069481500000000, 0.437500000000000, 0.075057550000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.069481500000000, 0.687500000000000, 0.075057550000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.069481500000000, 0.937500000000000, 0.075057550000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.430518500000000, 0.062500000000000, 0.575057550000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.430518500000000, 0.312500000000000, 0.575057550000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.430518500000000, 0.562500000000000, 0.575057550000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.430518500000000, 0.812500000000000, 0.575057550000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.569481500000000, 0.187500000000000, 0.424942450000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.569481500000000, 0.437500000000000, 0.424942450000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.569481500000000, 0.687500000000000, 0.424942450000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.569481500000000, 0.937500000000000, 0.424942450000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.017472660000000, 0.062500000000000, 0.282512910000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.017472660000000, 0.312500000000000, 0.282512910000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.017472660000000, 0.562500000000000, 0.282512910000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.017472660000000, 0.812500000000000, 0.282512910000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.982527340000000, 0.187500000000000, 0.717487090000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.982527340000000, 0.437500000000000, 0.717487090000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.982527340000000, 0.687500000000000, 0.717487090000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.982527340000000, 0.937500000000000, 0.717487090000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.517472660000000, 0.062500000000000, 0.217487090000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.517472660000000, 0.312500000000000, 0.217487090000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.517472660000000, 0.562500000000000, 0.217487090000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.517472660000000, 0.812500000000000, 0.217487090000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.482527340000000, 0.187500000000000, 0.782512910000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.482527340000000, 0.437500000000000, 0.782512910000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.482527340000000, 0.687500000000000, 0.782512910000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.482527340000000, 0.937500000000000, 0.782512910000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.616952990000000, 0.062500000000000, 0.982340480000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.616952990000000, 0.312500000000000, 0.982340480000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.616952990000000, 0.562500000000000, 0.982340480000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.616952990000000, 0.812500000000000, 0.982340480000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.383047010000000, 0.187500000000000, 0.017659520000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.383047010000000, 0.437500000000000, 0.017659520000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.383047010000000, 0.687500000000000, 0.017659520000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.383047010000000, 0.937500000000000, 0.017659520000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.116952990000000, 0.062500000000000, 0.517659520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.116952990000000, 0.312500000000000, 0.517659520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.116952990000000, 0.562500000000000, 0.517659520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.116952990000000, 0.812500000000000, 0.517659520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.883047010000000, 0.187500000000000, 0.482340480000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.883047010000000, 0.437500000000000, 0.482340480000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.883047010000000, 0.687500000000000, 0.482340480000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.883047010000000, 0.937500000000000, 0.482340480000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.789558270000000, 0.187500000000000, 0.161372540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.789558270000000, 0.437500000000000, 0.161372540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.789558270000000, 0.687500000000000, 0.161372540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.789558270000000, 0.937500000000000, 0.161372540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.210441730000000, 0.062500000000000, 0.838627460000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.210441730000000, 0.312500000000000, 0.838627460000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.210441730000000, 0.562500000000000, 0.838627460000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.210441730000000, 0.812500000000000, 0.838627460000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.289558270000000, 0.187500000000000, 0.338627460000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.289558270000000, 0.437500000000000, 0.338627460000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.289558270000000, 0.687500000000000, 0.338627460000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.289558270000000, 0.937500000000000, 0.338627460000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.710441730000000, 0.062500000000000, 0.661372540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.710441730000000, 0.312500000000000, 0.661372540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.710441730000000, 0.562500000000000, 0.661372540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.710441730000000, 0.812500000000000, 0.661372540000000 ] mass: 15.999400 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.247672410000000, 0.187500000000000, 0.649271300000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.247672410000000, 0.437500000000000, 0.649271300000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.247672410000000, 0.687500000000000, 0.649271300000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.247672410000000, 0.937500000000000, 0.649271300000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.752327590000000, 0.062500000000000, 0.350728700000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.752327590000000, 0.312500000000000, 0.350728700000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.752327590000000, 0.562500000000000, 0.350728700000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.752327590000000, 0.812500000000000, 0.350728700000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.747672410000000, 0.187500000000000, 0.850728700000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.747672410000000, 0.437500000000000, 0.850728700000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.747672410000000, 0.687500000000000, 0.850728700000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.747672410000000, 0.937500000000000, 0.850728700000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.252327590000000, 0.062500000000000, 0.149271300000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.252327590000000, 0.312500000000000, 0.149271300000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.252327590000000, 0.562500000000000, 0.149271300000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.252327590000000, 0.812500000000000, 0.149271300000000 ] mass: 137.327000 reduced_to: 77 - symbol: Tb # 81 coordinates: [ 0.924242930000000, 0.062500000000000, 0.110710430000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 82 coordinates: [ 0.924242930000000, 0.312500000000000, 0.110710430000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 83 coordinates: [ 0.924242930000000, 0.562500000000000, 0.110710430000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 84 coordinates: [ 0.924242930000000, 0.812500000000000, 0.110710430000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 85 coordinates: [ 0.075757070000000, 0.187500000000000, 0.889289570000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 86 coordinates: [ 0.075757070000000, 0.437500000000000, 0.889289570000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 87 coordinates: [ 0.075757070000000, 0.687500000000000, 0.889289570000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 88 coordinates: [ 0.075757070000000, 0.937500000000000, 0.889289570000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 89 coordinates: [ 0.424242930000000, 0.062500000000000, 0.389289570000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 90 coordinates: [ 0.424242930000000, 0.312500000000000, 0.389289570000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 91 coordinates: [ 0.424242930000000, 0.562500000000000, 0.389289570000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 92 coordinates: [ 0.424242930000000, 0.812500000000000, 0.389289570000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 93 coordinates: [ 0.575757070000000, 0.187500000000000, 0.610710430000000 ] mass: 158.925350 reduced_to: 93 - symbol: Tb # 94 coordinates: [ 0.575757070000000, 0.437500000000000, 0.610710430000000 ] mass: 158.925350 reduced_to: 93 - symbol: Tb # 95 coordinates: [ 0.575757070000000, 0.687500000000000, 0.610710430000000 ] mass: 158.925350 reduced_to: 93 - symbol: Tb # 96 coordinates: [ 0.575757070000000, 0.937500000000000, 0.610710430000000 ] mass: 158.925350 reduced_to: 93 - symbol: Tb # 97 coordinates: [ 0.576976050000000, 0.187500000000000, 0.109777180000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 98 coordinates: [ 0.576976050000000, 0.437500000000000, 0.109777180000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 99 coordinates: [ 0.576976050000000, 0.687500000000000, 0.109777180000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 100 coordinates: [ 0.576976050000000, 0.937500000000000, 0.109777180000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 101 coordinates: [ 0.423023950000000, 0.062500000000000, 0.890222820000000 ] mass: 158.925350 reduced_to: 101 - symbol: Tb # 102 coordinates: [ 0.423023950000000, 0.312500000000000, 0.890222820000000 ] mass: 158.925350 reduced_to: 101 - symbol: Tb # 103 coordinates: [ 0.423023950000000, 0.562500000000000, 0.890222820000000 ] mass: 158.925350 reduced_to: 101 - symbol: Tb # 104 coordinates: [ 0.423023950000000, 0.812500000000000, 0.890222820000000 ] mass: 158.925350 reduced_to: 101 - symbol: Tb # 105 coordinates: [ 0.076976050000000, 0.187500000000000, 0.390222820000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 106 coordinates: [ 0.076976050000000, 0.437500000000000, 0.390222820000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 107 coordinates: [ 0.076976050000000, 0.687500000000000, 0.390222820000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 108 coordinates: [ 0.076976050000000, 0.937500000000000, 0.390222820000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 109 coordinates: [ 0.923023950000000, 0.062500000000000, 0.609777180000000 ] mass: 158.925350 reduced_to: 109 - symbol: Tb # 110 coordinates: [ 0.923023950000000, 0.312500000000000, 0.609777180000000 ] mass: 158.925350 reduced_to: 109 - symbol: Tb # 111 coordinates: [ 0.923023950000000, 0.562500000000000, 0.609777180000000 ] mass: 158.925350 reduced_to: 109 - symbol: Tb # 112 coordinates: [ 0.923023950000000, 0.812500000000000, 0.609777180000000 ] mass: 158.925350 reduced_to: 109born_effective_charge:- # 1 (O) - [ -2.511803550000000, 0.000000000000000, -0.120233900000000 ] - [ 0.000000000000000, -2.794293880000000, 0.000000000000000 ] - [ 0.048908390000000, 0.000000000000000, -2.540632420000000 ]- # 2 (O) - [ -2.511803550000000, 0.000000000000000, -0.120233900000000 ] - [ 0.000000000000000, -2.794293880000000, 0.000000000000000 ] - [ 0.048908390000000, 0.000000000000000, -2.540632420000000 ]- # 3 (O) - [ -2.511803550000000, 0.000000000000000, 0.120233900000000 ] - [ 0.000000000000000, -2.794293880000000, 0.000000000000000 ] - [ -0.048908390000000, 0.000000000000000, -2.540632420000000 ]- # 4 (O) - [ -2.511803550000000, 0.000000000000000, 0.120233900000000 ] - [ 0.000000000000000, -2.794293880000000, 0.000000000000000 ] - [ -0.048908390000000, 0.000000000000000, -2.540632420000000 ]- # 5 (O) - [ -2.159864690000000, 0.000000000000000, -0.317061480000000 ] - [ 0.000000000000000, -2.581380490000000, 0.000000000000000 ] - [ -0.459774630000000, 0.000000000000000, -3.064408570000000 ]- # 6 (O) - [ -2.159864690000000, 0.000000000000000, -0.317061480000000 ] - [ 0.000000000000000, -2.581380490000000, 0.000000000000000 ] - [ -0.459774630000000, 0.000000000000000, -3.064408570000000 ]- # 7 (O) - [ -2.159864690000000, 0.000000000000000, 0.317061480000000 ] - [ 0.000000000000000, -2.581380490000000, 0.000000000000000 ] - [ 0.459774630000000, 0.000000000000000, -3.064408570000000 ]- # 8 (O) - [ -2.159864690000000, 0.000000000000000, 0.317061480000000 ] - [ 0.000000000000000, -2.581380490000000, 0.000000000000000 ] - [ 0.459774630000000, 0.000000000000000, -3.064408570000000 ]- # 9 (O) - [ -2.440792500000000, 0.000000000000000, 0.093759110000000 ] - [ 0.000000000000000, -2.769365200000000, 0.000000000000000 ] - [ 0.097648660000000, 0.000000000000000, -2.577463960000000 ]- # 10 (O) - [ -2.440792500000000, 0.000000000000000, 0.093759110000000 ] - [ 0.000000000000000, -2.769365200000000, 0.000000000000000 ] - [ 0.097648660000000, 0.000000000000000, -2.577463960000000 ]- # 11 (O) - [ -2.440792500000000, 0.000000000000000, -0.093759110000000 ] - [ 0.000000000000000, -2.769365200000000, 0.000000000000000 ] - [ -0.097648660000000, 0.000000000000000, -2.577463960000000 ]- # 12 (O) - [ -2.440792500000000, 0.000000000000000, -0.093759110000000 ] - [ 0.000000000000000, -2.769365200000000, 0.000000000000000 ] - [ -0.097648660000000, 0.000000000000000, -2.577463960000000 ]- # 13 (O) - [ -2.982867690000000, 0.000000000000000, 0.087286570000000 ] - [ 0.000000000000000, -2.758329280000000, 0.000000000000000 ] - [ 0.080003750000000, 0.000000000000000, -2.103668800000000 ]- # 14 (O) - [ -2.982867690000000, 0.000000000000000, 0.087286570000000 ] - [ 0.000000000000000, -2.758329280000000, 0.000000000000000 ] - [ 0.080003750000000, 0.000000000000000, -2.103668800000000 ]- # 15 (O) - [ -2.982867690000000, 0.000000000000000, -0.087286570000000 ] - [ 0.000000000000000, -2.758329280000000, 0.000000000000000 ] - [ -0.080003750000000, 0.000000000000000, -2.103668800000000 ]- # 16 (O) - [ -2.982867690000000, 0.000000000000000, -0.087286570000000 ] - [ 0.000000000000000, -2.758329280000000, 0.000000000000000 ] - [ -0.080003750000000, 0.000000000000000, -2.103668800000000 ]- # 17 (Ba) - [ 2.878543290000000, 0.000000000000000, 0.102994320000000 ] - [ 0.000000000000000, 2.539467170000000, 0.000000000000000 ] - [ 0.075297700000000, 0.000000000000000, 2.588686750000000 ]- # 18 (Ba) - [ 2.878543290000000, 0.000000000000000, 0.102994320000000 ] - [ 0.000000000000000, 2.539467170000000, 0.000000000000000 ] - [ 0.075297700000000, 0.000000000000000, 2.588686750000000 ]- # 19 (Ba) - [ 2.878543290000000, 0.000000000000000, -0.102994320000000 ] - [ 0.000000000000000, 2.539467170000000, 0.000000000000000 ] - [ -0.075297700000000, 0.000000000000000, 2.588686750000000 ]- # 20 (Ba) - [ 2.878543290000000, 0.000000000000000, -0.102994320000000 ] - [ 0.000000000000000, 2.539467170000000, 0.000000000000000 ] - [ -0.075297700000000, 0.000000000000000, 2.588686750000000 ]- # 21 (Tb) - [ 3.570724110000000, 0.000000000000000, -0.162739490000000 ] - [ 0.000000000000000, 4.100175420000000, 0.000000000000000 ] - [ -0.143783370000000, 0.000000000000000, 4.051134560000000 ]- # 22 (Tb) - [ 3.570724110000000, 0.000000000000000, -0.162739490000000 ] - [ 0.000000000000000, 4.100175420000000, 0.000000000000000 ] - [ -0.143783370000000, 0.000000000000000, 4.051134560000000 ]- # 23 (Tb) - [ 3.570724110000000, 0.000000000000000, 0.162739490000000 ] - [ 0.000000000000000, 4.100175420000000, 0.000000000000000 ] - [ 0.143783370000000, 0.000000000000000, 4.051134560000000 ]- # 24 (Tb) - [ 3.570724110000000, 0.000000000000000, 0.162739490000000 ] - [ 0.000000000000000, 4.100175420000000, 0.000000000000000 ] - [ 0.143783370000000, 0.000000000000000, 4.051134560000000 ]- # 25 (Tb) - [ 3.646061020000000, 0.000000000000000, 0.235342100000000 ] - [ 0.000000000000000, 4.263726240000000, 0.000000000000000 ] - [ 0.151782110000000, 0.000000000000000, 3.646352460000000 ]- # 26 (Tb) - [ 3.646061020000000, 0.000000000000000, 0.235342100000000 ] - [ 0.000000000000000, 4.263726240000000, 0.000000000000000 ] - [ 0.151782110000000, 0.000000000000000, 3.646352460000000 ]- # 27 (Tb) - [ 3.646061020000000, 0.000000000000000, -0.235342100000000 ] - [ 0.000000000000000, 4.263726240000000, 0.000000000000000 ] - [ -0.151782110000000, 0.000000000000000, 3.646352460000000 ]- # 28 (Tb) - [ 3.646061020000000, 0.000000000000000, -0.235342100000000 ] - [ 0.000000000000000, 4.263726240000000, 0.000000000000000 ] - [ -0.151782110000000, 0.000000000000000, 3.646352460000000 ]dielectric_constant: - [ 4.407968570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.567163940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.443883730000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0762793300000000, 0.0000000000000000, 0.0001646000000000 ] - [ -0.0070168900000000, 0.0007620300000000, -0.0006628400000000 ] - [ -0.0028936100000000, 0.0000000000000000, -0.0006127200000000 ] - [ -0.0070168900000000, -0.0007620300000000, -0.0006628400000000 ] - [ 0.0024192400000000, 0.0071134500000000, 0.0097124900000000 ] - [ 0.0017224800000000, 0.0002898800000000, 0.0008095200000000 ] - [ 0.0017224800000000, -0.0002898800000000, 0.0008095200000000 ] - [ 0.0024192400000000, -0.0071134500000000, 0.0097124900000000 ] - [ -0.0007579500000000, 0.0000000000000000, 0.0005133900000000 ] - [ -0.0010322400000000, -0.0002400700000000, 0.0005180400000000 ] - [ -0.0013013400000000, 0.0000000000000000, 0.0005172000000000 ] - [ -0.0010322400000000, 0.0002400700000000, 0.0005180400000000 ] - [ 0.0022975300000000, -0.0001604600000000, -0.0002979500000000 ] - [ 0.0020956900000000, -0.0001612900000000, -0.0004910100000000 ] - [ 0.0020956900000000, 0.0001612900000000, -0.0004910100000000 ] - [ 0.0022975300000000, 0.0001604600000000, -0.0002979500000000 ] - [ -0.0025563600000000, 0.0000000000000000, -0.0029469200000000 ] - [ -0.0006624000000000, 0.0001571200000000, 0.0012635100000000 ] - [ -0.0003406900000000, 0.0000000000000000, 0.0006008300000000 ] - [ -0.0006624000000000, -0.0001571200000000, 0.0012635100000000 ] - [ -0.0042653800000000, 0.0008576200000000, -0.0042240200000000 ] - [ -0.0003729100000000, 0.0001097800000000, -0.0008636700000000 ] - [ -0.0003729100000000, -0.0001097800000000, -0.0008636700000000 ] - [ -0.0042653800000000, -0.0008576200000000, -0.0042240200000000 ] - [ 0.0008144800000000, 0.0000000000000000, -0.0014689000000000 ] - [ 0.0005166400000000, -0.0007582500000000, -0.0010961400000000 ] - [ 0.0000418600000000, 0.0000000000000000, -0.0007971600000000 ] - [ 0.0005166400000000, 0.0007582500000000, -0.0010961400000000 ] - [ 0.0038865800000000, 0.0000400000000000, 0.0007588800000000 ] - [ 0.0009973900000000, -0.0000753100000000, 0.0003236500000000 ] - [ 0.0009973900000000, 0.0000753100000000, 0.0003236500000000 ] - [ 0.0038865800000000, -0.0000400000000000, 0.0007588800000000 ] - [ 0.0118418000000000, 0.0000000000000000, -0.0056233100000000 ] - [ 0.0030261700000000, -0.0022566100000000, -0.0048495600000000 ] - [ 0.0010697400000000, 0.0000000000000000, -0.0030361300000000 ] - [ 0.0030261700000000, 0.0022566100000000, -0.0048495600000000 ] - [ 0.0018549100000000, -0.0003685000000000, 0.0033469800000000 ] - [ 0.0000256100000000, 0.0000523600000000, 0.0030932800000000 ] - [ 0.0000256100000000, -0.0000523600000000, 0.0030932800000000 ] - [ 0.0018549100000000, 0.0003685000000000, 0.0033469800000000 ] - [ 0.0002562500000000, 0.0000000000000000, 0.0024533500000000 ] - [ 0.0004189700000000, -0.0000012200000000, 0.0027304400000000 ] - [ 0.0005090000000000, 0.0000000000000000, 0.0029148100000000 ] - [ 0.0004189700000000, 0.0000012200000000, 0.0027304400000000 ] - [ -0.0014316300000000, -0.0001366900000000, -0.0033023600000000 ] - [ -0.0012417900000000, -0.0000778600000000, -0.0031248800000000 ] - [ -0.0012417900000000, 0.0000778600000000, -0.0031248800000000 ] - [ -0.0014316300000000, 0.0001366900000000, -0.0033023600000000 ] - [ -0.0009894800000000, -0.0010484700000000, -0.0013932800000000 ] - [ -0.0006884400000000, 0.0001437600000000, 0.0007319700000000 ] - [ -0.0006884400000000, -0.0001437600000000, 0.0007319700000000 ] - [ -0.0009894800000000, 0.0010484700000000, -0.0013932800000000 ] - [ 0.0140440600000000, 0.0000000000000000, -0.0059153400000000 ] - [ 0.0066121600000000, 0.0074889400000000, -0.0033463900000000 ] - [ 0.0001747000000000, 0.0000000000000000, -0.0005892200000000 ] - [ 0.0066121600000000, -0.0074889400000000, -0.0033463900000000 ] - [ 0.0002991400000000, -0.0000513600000000, -0.0001827100000000 ] - [ 0.0002504400000000, 0.0000318900000000, -0.0003968200000000 ] - [ 0.0002504400000000, -0.0000318900000000, -0.0003968200000000 ] - [ 0.0002991400000000, 0.0000513600000000, -0.0001827100000000 ] - [ 0.0004827300000000, 0.0000000000000000, 0.0039112500000000 ] - [ -0.0000772800000000, -0.0018689300000000, 0.0032788700000000 ] - [ -0.0001101300000000, 0.0000000000000000, 0.0006433900000000 ] - [ -0.0000772800000000, 0.0018689300000000, 0.0032788700000000 ] - [ -0.0015320800000000, -0.0004581500000000, -0.0000793800000000 ] - [ -0.0007560900000000, -0.0003790600000000, -0.0013862900000000 ] - [ -0.0007560900000000, 0.0003790600000000, -0.0013862900000000 ] - [ -0.0015320800000000, 0.0004581500000000, -0.0000793800000000 ] - [ 0.0007267700000000, 0.0000000000000000, 0.0022839400000000 ] - [ 0.0008231000000000, 0.0003758900000000, 0.0021025700000000 ] - [ 0.0006928100000000, 0.0000000000000000, 0.0020377100000000 ] - [ 0.0008231000000000, -0.0003758900000000, 0.0021025700000000 ] - [ 0.0055972600000000, -0.0013853200000000, 0.0027222000000000 ] - [ 0.0002069700000000, 0.0015124800000000, 0.0023055000000000 ] - [ 0.0002069700000000, -0.0015124800000000, 0.0023055000000000 ] - [ 0.0055972600000000, 0.0013853200000000, 0.0027222000000000 ] - [ -0.0021072100000000, 0.0000000000000000, -0.0042105500000000 ] - [ -0.0007828500000000, -0.0006528500000000, -0.0028027000000000 ] - [ 0.0002216500000000, 0.0000000000000000, -0.0022844000000000 ] - [ -0.0007828500000000, 0.0006528500000000, -0.0028027000000000 ] - [ 0.0121164700000000, 0.0000000000000000, -0.0020016800000000 ] - [ -0.0001233700000000, -0.0006383500000000, -0.0013195200000000 ] - [ -0.0029042500000000, 0.0000000000000000, -0.0011104000000000 ] - [ -0.0001233700000000, 0.0006383500000000, -0.0013195200000000 ] - [ 0.0180115300000000, -0.0021043300000000, 0.0030655800000000 ] - [ 0.0048220800000000, -0.0015961000000000, 0.0005457400000000 ] - [ 0.0048220800000000, 0.0015961000000000, 0.0005457400000000 ] - [ 0.0180115300000000, 0.0021043300000000, 0.0030655800000000 ] - [ -0.0041262100000000, 0.0000000000000000, 0.0010415800000000 ] - [ -0.0039313000000000, 0.0001626300000000, 0.0009641900000000 ] - [ -0.0036996900000000, 0.0000000000000000, 0.0009713300000000 ] - [ -0.0039313000000000, -0.0001626300000000, 0.0009641900000000 ] - [ 0.0014070900000000, 0.0004518200000000, -0.0027520000000000 ] - [ 0.0025404400000000, 0.0008341400000000, -0.0010564200000000 ] - [ 0.0025404400000000, -0.0008341400000000, -0.0010564200000000 ] - [ 0.0014070900000000, -0.0004518200000000, -0.0027520000000000 ] - [ -0.0016045400000000, 0.0023419500000000, 0.0062358100000000 ] - [ 0.0007261500000000, 0.0009602900000000, 0.0038749100000000 ] - [ 0.0007261500000000, -0.0009602900000000, 0.0038749100000000 ] - [ -0.0016045400000000, -0.0023419500000000, 0.0062358100000000 ] - [ -0.0101624200000000, 0.0000000000000000, -0.0053405600000000 ] - [ -0.0053094000000000, 0.0007263000000000, -0.0040047300000000 ] - [ -0.0018820000000000, 0.0000000000000000, -0.0035008100000000 ] - [ -0.0053094000000000, -0.0007263000000000, -0.0040047300000000 ] - [ 0.0015178000000000, 0.0007672700000000, -0.0033644200000000 ] - [ 0.0011493500000000, -0.0000798100000000, -0.0034490000000000 ] - [ 0.0011493500000000, 0.0000798100000000, -0.0034490000000000 ] - [ 0.0015178000000000, -0.0007672700000000, -0.0033644200000000 ] - [ 0.0021942500000000, 0.0000000000000000, 0.0029215500000000 ] - [ 0.0008004500000000, -0.0001902900000000, 0.0035477600000000 ] - [ -0.0004795600000000, 0.0000000000000000, 0.0034915500000000 ] - [ 0.0008004500000000, 0.0001902900000000, 0.0035477600000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0717079900000000, 0.0000000000000000, -0.0005567800000000 ] - [ 0.0030900300000000, -0.0007675500000000, -0.0004517900000000 ] - [ -0.0010272800000000, 0.0000000000000000, -0.0005135600000000 ] - [ 0.0030900300000000, 0.0007675500000000, -0.0004517900000000 ] - [ 0.0014448600000000, -0.0071058400000000, -0.0085286200000000 ] - [ 0.0022009400000000, -0.0002937200000000, 0.0003221100000000 ] - [ 0.0022009400000000, 0.0002937200000000, 0.0003221100000000 ] - [ 0.0014448600000000, 0.0071058400000000, -0.0085286200000000 ] - [ -0.0031680800000000, 0.0000000000000000, 0.0006087200000000 ] - [ -0.0028937400000000, 0.0002417400000000, 0.0006066400000000 ] - [ -0.0026250400000000, 0.0000000000000000, 0.0006096700000000 ] - [ -0.0028937400000000, -0.0002417400000000, 0.0006066400000000 ] - [ 0.0016305500000000, 0.0001583500000000, -0.0008374200000000 ] - [ 0.0018305500000000, 0.0001603900000000, -0.0006405200000000 ] - [ 0.0018305500000000, -0.0001603900000000, -0.0006405200000000 ] - [ 0.0016305500000000, -0.0001583500000000, -0.0008374200000000 ] - [ 0.0019927200000000, 0.0000000000000000, 0.0038933700000000 ] - [ 0.0001767600000000, -0.0001647600000000, -0.0002220000000000 ] - [ -0.0001440600000000, 0.0000000000000000, 0.0004413700000000 ] - [ 0.0001767600000000, 0.0001647600000000, -0.0002220000000000 ] - [ 0.0047316200000000, -0.0009033000000000, 0.0032217000000000 ] - [ 0.0008595300000000, -0.0001122500000000, -0.0001799300000000 ] - [ 0.0008595300000000, 0.0001122500000000, -0.0001799300000000 ] - [ 0.0047316200000000, 0.0009033000000000, 0.0032217000000000 ] - [ -0.0012999600000000, 0.0000000000000000, 0.0004375200000000 ] - [ -0.0010028400000000, 0.0007603500000000, 0.0000613800000000 ] - [ -0.0005278800000000, 0.0000000000000000, -0.0002402500000000 ] - [ -0.0010028400000000, -0.0007603500000000, 0.0000613800000000 ] - [ -0.0034019000000000, -0.0000331900000000, 0.0002749000000000 ] - [ -0.0005122700000000, 0.0000785700000000, 0.0007148300000000 ] - [ -0.0005122700000000, -0.0000785700000000, 0.0007148300000000 ] - [ -0.0034019000000000, 0.0000331900000000, 0.0002749000000000 ] - [ -0.0103248000000000, 0.0000000000000000, -0.0004242300000000 ] - [ -0.0014256600000000, 0.0022643400000000, -0.0012166200000000 ] - [ 0.0005342600000000, 0.0000000000000000, -0.0030461300000000 ] - [ -0.0014256600000000, -0.0022643400000000, -0.0012166200000000 ] - [ -0.0034645500000000, 0.0003763800000000, 0.0027523700000000 ] - [ -0.0016320800000000, -0.0000506100000000, 0.0029961600000000 ] - [ -0.0016320800000000, 0.0000506100000000, 0.0029961600000000 ] - [ -0.0034645500000000, -0.0003763800000000, 0.0027523700000000 ] - [ 0.0013416300000000, 0.0000000000000000, 0.0036199300000000 ] - [ 0.0011807100000000, -0.0000046900000000, 0.0033486600000000 ] - [ 0.0010944100000000, 0.0000000000000000, 0.0031677200000000 ] - [ 0.0011807100000000, 0.0000046900000000, 0.0033486600000000 ] - [ -0.0001667200000000, 0.0001318800000000, -0.0027860500000000 ] - [ -0.0003606700000000, 0.0000741000000000, -0.0029600300000000 ] - [ -0.0003606700000000, -0.0000741000000000, -0.0029600300000000 ] - [ -0.0001667200000000, -0.0001318800000000, -0.0027860500000000 ] - [ 0.0009736100000000, 0.0010112200000000, 0.0025549200000000 ] - [ 0.0006361000000000, -0.0001468700000000, 0.0004275400000000 ] - [ 0.0006361000000000, 0.0001468700000000, 0.0004275400000000 ] - [ 0.0009736100000000, -0.0010112200000000, 0.0025549200000000 ] - [ -0.0138274500000000, 0.0000000000000000, 0.0046694500000000 ] - [ -0.0065230900000000, -0.0074614000000000, 0.0021800300000000 ] - [ -0.0001221600000000, 0.0000000000000000, -0.0005668200000000 ] - [ -0.0065230900000000, 0.0074614000000000, 0.0021800300000000 ] - [ -0.0003641900000000, 0.0000482600000000, -0.0009759000000000 ] - [ -0.0003089300000000, -0.0000334000000000, -0.0007606900000000 ] - [ -0.0003089300000000, 0.0000334000000000, -0.0007606900000000 ] - [ -0.0003641900000000, -0.0000482600000000, -0.0009759000000000 ] - [ -0.0004142800000000, 0.0000000000000000, -0.0027679300000000 ] - [ 0.0001394400000000, 0.0018794900000000, -0.0021464800000000 ] - [ 0.0001694000000000, 0.0000000000000000, 0.0005109800000000 ] - [ 0.0001394400000000, -0.0018794900000000, -0.0021464800000000 ] - [ 0.0005618900000000, 0.0004522700000000, -0.0041385500000000 ] - [ -0.0002220200000000, 0.0003780900000000, -0.0028459200000000 ] - [ -0.0002220200000000, -0.0003780900000000, -0.0028459200000000 ] - [ 0.0005618900000000, -0.0004522700000000, -0.0041385500000000 ] - [ 0.0002359600000000, 0.0000000000000000, 0.0019682100000000 ] - [ 0.0001550700000000, -0.0003708100000000, 0.0021367800000000 ] - [ 0.0002877800000000, 0.0000000000000000, 0.0021981400000000 ] - [ 0.0001550700000000, 0.0003708100000000, 0.0021367800000000 ] - [ -0.0068584900000000, 0.0016722400000000, 0.0013805200000000 ] - [ -0.0011947800000000, -0.0015252700000000, 0.0019275300000000 ] - [ -0.0011947800000000, 0.0015252700000000, 0.0019275300000000 ] - [ -0.0068584900000000, -0.0016722400000000, 0.0013805200000000 ] - [ 0.0031080000000000, 0.0000000000000000, -0.0000443700000000 ] - [ 0.0017726800000000, 0.0006559500000000, -0.0014365600000000 ] - [ 0.0007636800000000, 0.0000000000000000, -0.0019525800000000 ] - [ 0.0017726800000000, -0.0006559500000000, -0.0014365600000000 ] - [ -0.0186796700000000, 0.0000000000000000, 0.0000994200000000 ] - [ -0.0065394700000000, 0.0006629200000000, -0.0005253200000000 ] - [ -0.0037578500000000, 0.0000000000000000, -0.0007340800000000 ] - [ -0.0065394700000000, -0.0006629200000000, -0.0005253200000000 ] - [ -0.0107976100000000, 0.0028057800000000, -0.0014380700000000 ] - [ 0.0018432200000000, 0.0015940000000000, 0.0012921600000000 ] - [ 0.0018432200000000, -0.0015940000000000, 0.0012921600000000 ] - [ -0.0107976100000000, -0.0028057800000000, -0.0014380700000000 ] - [ -0.0025294600000000, 0.0000000000000000, 0.0008040800000000 ] - [ -0.0027260100000000, -0.0001599300000000, 0.0008793400000000 ] - [ -0.0029590800000000, 0.0000000000000000, 0.0008706800000000 ] - [ -0.0027260100000000, 0.0001599300000000, 0.0008793400000000 ] - [ 0.0052580400000000, -0.0004502500000000, 0.0009306700000000 ] - [ 0.0041228000000000, -0.0008383100000000, -0.0007788100000000 ] - [ 0.0041228000000000, 0.0008383100000000, -0.0007788100000000 ] - [ 0.0052580400000000, 0.0004502500000000, 0.0009306700000000 ] - [ 0.0036668600000000, -0.0023566500000000, 0.0005040700000000 ] - [ 0.0013453400000000, -0.0009628900000000, 0.0028910400000000 ] - [ 0.0013453400000000, 0.0009628900000000, 0.0028910400000000 ] - [ 0.0036668600000000, 0.0023566500000000, 0.0005040700000000 ] - [ 0.0080856600000000, 0.0000000000000000, -0.0014381200000000 ] - [ 0.0032447100000000, -0.0007362500000000, -0.0027724400000000 ] - [ -0.0001868400000000, 0.0000000000000000, -0.0032734100000000 ] - [ 0.0032447100000000, 0.0007362500000000, -0.0027724400000000 ] - [ 0.0005643800000000, -0.0007419600000000, -0.0033906500000000 ] - [ 0.0009250300000000, 0.0000844100000000, -0.0033227700000000 ] - [ 0.0009250300000000, -0.0000844100000000, -0.0033227700000000 ] - [ 0.0005643800000000, 0.0007419600000000, -0.0033906500000000 ] - [ -0.0042841100000000, 0.0000000000000000, 0.0038259200000000 ] - [ -0.0028842600000000, 0.0002051600000000, 0.0032259100000000 ] - [ -0.0015944500000000, 0.0000000000000000, 0.0032847800000000 ] - [ -0.0028842600000000, -0.0002051600000000, 0.0032259100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0026719700000000, -0.0800577200000000, -0.0001715900000000 ] - [ -0.0027322900000000, 0.0079109900000000, 0.0002348500000000 ] - [ -0.0019632600000000, 0.0031955900000000, -0.0005634100000000 ] - [ -0.0012026000000000, 0.0078380100000000, -0.0013591900000000 ] - [ 0.0090910000000000, 0.0034440700000000, 0.0124853600000000 ] - [ 0.0022540200000000, 0.0021548800000000, 0.0015059500000000 ] - [ 0.0016705800000000, 0.0021572700000000, -0.0003650800000000 ] - [ -0.0051285000000000, 0.0034932600000000, -0.0112519900000000 ] - [ -0.0019622300000000, -0.0017016700000000, 0.0005632500000000 ] - [ -0.0017208900000000, 0.0001348400000000, 0.0001461400000000 ] - [ -0.0019611600000000, 0.0014513700000000, 0.0005639900000000 ] - [ -0.0022028100000000, 0.0001374700000000, 0.0009806800000000 ] - [ 0.0018040000000000, -0.0006797800000000, -0.0008582300000000 ] - [ 0.0018015900000000, 0.0006773300000000, -0.0007938000000000 ] - [ 0.0021233000000000, 0.0006799900000000, -0.0003392500000000 ] - [ 0.0021228700000000, -0.0006761100000000, -0.0002768700000000 ] - [ -0.0002839300000000, -0.0010673400000000, 0.0004622500000000 ] - [ 0.0000465500000000, 0.0004567000000000, 0.0022539200000000 ] - [ -0.0002436200000000, 0.0011876700000000, 0.0005210000000000 ] - [ -0.0005338000000000, 0.0004658000000000, -0.0012119000000000 ] - [ 0.0005566800000000, 0.0011711100000000, -0.0106776800000000 ] - [ 0.0000395300000000, 0.0018012000000000, -0.0015378700000000 ] - [ 0.0004459900000000, 0.0018014100000000, 0.0004899200000000 ] - [ -0.0000763900000000, 0.0012030000000000, 0.0096014900000000 ] - [ -0.0002415500000000, -0.0013408800000000, -0.0005200500000000 ] - [ -0.0000570600000000, 0.0000123800000000, -0.0001887500000000 ] - [ -0.0002433300000000, 0.0013040000000000, -0.0005185200000000 ] - [ -0.0004278500000000, 0.0000187000000000, -0.0008496600000000 ] - [ -0.0022954600000000, -0.0016340100000000, -0.0000870700000000 ] - [ 0.0003607800000000, 0.0014058200000000, 0.0002674500000000 ] - [ 0.0001282200000000, 0.0014058600000000, 0.0007685200000000 ] - [ 0.0027685700000000, -0.0016263900000000, 0.0011224800000000 ] - [ 0.0008178700000000, -0.0047561900000000, -0.0030381000000000 ] - [ -0.0004532200000000, 0.0014941800000000, -0.0008544800000000 ] - [ 0.0008006900000000, 0.0017127700000000, -0.0030394100000000 ] - [ 0.0020560900000000, 0.0014994900000000, -0.0052206700000000 ] - [ -0.0001310300000000, -0.0015894200000000, 0.0033612700000000 ] - [ -0.0005621100000000, 0.0015890300000000, 0.0032819300000000 ] - [ -0.0010375800000000, 0.0015897200000000, 0.0028063200000000 ] - [ -0.0014635400000000, -0.0015815400000000, 0.0027300400000000 ] - [ 0.0007989400000000, -0.0018249700000000, 0.0030355000000000 ] - [ 0.0011982900000000, 0.0002791200000000, 0.0022011100000000 ] - [ 0.0008001000000000, 0.0014387400000000, 0.0030397600000000 ] - [ 0.0004016700000000, 0.0002867200000000, 0.0038747400000000 ] - [ -0.0010370800000000, -0.0012970000000000, -0.0035195300000000 ] - [ -0.0008153800000000, 0.0013753100000000, -0.0035140400000000 ] - [ -0.0007871800000000, 0.0013796000000000, -0.0025725000000000 ] - [ -0.0005634200000000, -0.0012922500000000, -0.0025734400000000 ] - [ -0.0007266200000000, -0.0018063200000000, 0.0030912100000000 ] - [ -0.0004037000000000, 0.0017315200000000, 0.0011332300000000 ] - [ 0.0003480400000000, 0.0017370700000000, 0.0000268800000000 ] - [ 0.0006970600000000, -0.0017570300000000, -0.0019317200000000 ] - [ 0.0000022700000000, -0.0096511800000000, -0.0005726000000000 ] - [ 0.0068872800000000, 0.0101229100000000, -0.0041480200000000 ] - [ 0.0000305900000000, 0.0035431600000000, -0.0005798400000000 ] - [ -0.0067906300000000, 0.0100437500000000, 0.0029681100000000 ] - [ 0.0003028800000000, -0.0007742200000000, -0.0003993300000000 ] - [ 0.0002103600000000, 0.0007865400000000, -0.0003614900000000 ] - [ -0.0002663100000000, 0.0007889600000000, -0.0007948000000000 ] - [ -0.0003643700000000, -0.0007695700000000, -0.0007572400000000 ] - [ 0.0000323700000000, -0.0033774600000000, 0.0005781800000000 ] - [ -0.0007977700000000, 0.0013315100000000, -0.0015637200000000 ] - [ 0.0000277200000000, 0.0015142600000000, 0.0005762400000000 ] - [ 0.0008546200000000, 0.0013315100000000, 0.0027156000000000 ] - [ -0.0016524200000000, 0.0014662600000000, -0.0005416500000000 ] - [ -0.0007184600000000, -0.0014701500000000, -0.0011558200000000 ] - [ -0.0002636400000000, -0.0014699200000000, -0.0030721200000000 ] - [ 0.0006704600000000, 0.0014594000000000, -0.0036839000000000 ] - [ 0.0004825700000000, 0.0012502500000000, 0.0021279900000000 ] - [ 0.0008006700000000, -0.0001343200000000, 0.0018617800000000 ] - [ 0.0004909100000000, -0.0009695100000000, 0.0021181400000000 ] - [ 0.0001799400000000, -0.0001412800000000, 0.0023783500000000 ] - [ -0.0001482600000000, 0.0078073300000000, 0.0006799200000000 ] - [ 0.0003571800000000, -0.0028106000000000, 0.0024445700000000 ] - [ -0.0013304200000000, -0.0028062300000000, 0.0017935100000000 ] - [ -0.0010641700000000, 0.0076063700000000, 0.0034351600000000 ] - [ 0.0004991100000000, 0.0033632200000000, -0.0021188900000000 ] - [ -0.0009106500000000, -0.0007647700000000, -0.0032577200000000 ] - [ 0.0004907000000000, -0.0015366700000000, -0.0021196200000000 ] - [ 0.0018931600000000, -0.0007692100000000, -0.0009836900000000 ] - [ -0.0032997200000000, 0.0175899300000000, -0.0009355200000000 ] - [ -0.0019286000000000, -0.0040967900000000, -0.0058224100000000 ] - [ -0.0033301600000000, -0.0030710200000000, -0.0009275500000000 ] - [ -0.0047328000000000, -0.0041161500000000, 0.0039411800000000 ] - [ 0.0055355300000000, 0.0126009500000000, 0.0049944700000000 ] - [ 0.0032020600000000, -0.0064122100000000, 0.0009297300000000 ] - [ 0.0034571900000000, -0.0063903100000000, 0.0009139900000000 ] - [ 0.0020146600000000, 0.0117278800000000, -0.0033963700000000 ] - [ -0.0033310000000000, 0.0013102000000000, 0.0009254100000000 ] - [ -0.0034707800000000, -0.0000045400000000, 0.0008196300000000 ] - [ -0.0033317100000000, -0.0012931400000000, 0.0009232700000000 ] - [ -0.0031921800000000, -0.0000099300000000, 0.0010288600000000 ] - [ 0.0039405300000000, 0.0017457200000000, 0.0011985600000000 ] - [ 0.0037162900000000, -0.0017297300000000, -0.0001826100000000 ] - [ 0.0029459300000000, -0.0017320500000000, -0.0016565600000000 ] - [ 0.0027224100000000, 0.0017409800000000, -0.0030312200000000 ] - [ 0.0022222200000000, 0.0020059600000000, 0.0022947200000000 ] - [ 0.0012587000000000, -0.0020325200000000, 0.0026110500000000 ] - [ 0.0008121200000000, -0.0020372200000000, 0.0041557500000000 ] - [ -0.0001681400000000, 0.0019915000000000, 0.0044731700000000 ] - [ -0.0010384600000000, 0.0043876400000000, -0.0033906100000000 ] - [ -0.0027344000000000, -0.0006483500000000, -0.0043070600000000 ] - [ -0.0010385500000000, -0.0029586400000000, -0.0033879600000000 ] - [ 0.0006500900000000, -0.0006524000000000, -0.0024739600000000 ] - [ 0.0008681900000000, 0.0016541900000000, -0.0037360600000000 ] - [ 0.0008881000000000, -0.0015858600000000, -0.0034733600000000 ] - [ 0.0011858200000000, -0.0015915100000000, -0.0032978900000000 ] - [ 0.0012129900000000, 0.0016247500000000, -0.0030177600000000 ] - [ -0.0010366100000000, 0.0072152100000000, 0.0033719200000000 ] - [ -0.0007629800000000, -0.0022136900000000, 0.0062600700000000 ] - [ -0.0010357700000000, -0.0027026000000000, 0.0033902900000000 ] - [ -0.0013095600000000, -0.0022200000000000, 0.0005232900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0015562200000000, 0.0000000000000000, -0.1025513500000000 ] - [ -0.0020617200000000, -0.0008190400000000, -0.0037850300000000 ] - [ -0.0020095300000000, 0.0000000000000000, -0.0012577000000000 ] - [ -0.0020617200000000, 0.0008190400000000, -0.0037850300000000 ] - [ 0.0111257500000000, 0.0119156600000000, 0.0010684100000000 ] - [ 0.0022068400000000, 0.0009379300000000, -0.0003437100000000 ] - [ 0.0022068400000000, -0.0009379300000000, -0.0003437100000000 ] - [ 0.0111257500000000, -0.0119156600000000, 0.0010684100000000 ] - [ -0.0019149300000000, 0.0000000000000000, 0.0018415700000000 ] - [ -0.0019180800000000, -0.0004164300000000, 0.0013900000000000 ] - [ -0.0019161200000000, 0.0000000000000000, 0.0009842800000000 ] - [ -0.0019180800000000, 0.0004164300000000, 0.0013900000000000 ] - [ 0.0016888800000000, 0.0002936300000000, 0.0007365500000000 ] - [ 0.0018860700000000, 0.0002291800000000, 0.0000217400000000 ] - [ 0.0018860700000000, -0.0002291800000000, 0.0000217400000000 ] - [ 0.0016888800000000, -0.0002936300000000, 0.0007365500000000 ] - [ 0.0095113400000000, 0.0000000000000000, 0.0164981200000000 ] - [ -0.0001808100000000, 0.0013493700000000, 0.0016278900000000 ] - [ -0.0002440700000000, 0.0000000000000000, 0.0008112000000000 ] - [ -0.0001808100000000, -0.0013493700000000, 0.0016278900000000 ] - [ -0.0024634300000000, -0.0075003600000000, 0.0077681200000000 ] - [ 0.0001581500000000, -0.0006302300000000, -0.0006869500000000 ] - [ 0.0001581500000000, 0.0006302300000000, -0.0006869500000000 ] - [ -0.0024634300000000, 0.0075003600000000, 0.0077681200000000 ] - [ -0.0005011100000000, 0.0000000000000000, -0.0002271000000000 ] - [ -0.0003022100000000, 0.0005310200000000, -0.0004246600000000 ] - [ -0.0001756100000000, 0.0000000000000000, -0.0006169900000000 ] - [ -0.0003022100000000, -0.0005310200000000, -0.0004246600000000 ] - [ 0.0013768100000000, 0.0000263700000000, 0.0003970100000000 ] - [ 0.0002710500000000, -0.0002303800000000, 0.0003735200000000 ] - [ 0.0002710500000000, 0.0002303800000000, 0.0003735200000000 ] - [ 0.0013768100000000, -0.0000263700000000, 0.0003970100000000 ] - [ -0.0014168400000000, 0.0000000000000000, -0.0065546500000000 ] - [ 0.0013904900000000, -0.0005453000000000, -0.0057906200000000 ] - [ 0.0008812100000000, 0.0000000000000000, -0.0035911500000000 ] - [ 0.0013904900000000, 0.0005453000000000, -0.0057906200000000 ] - [ -0.0006871600000000, 0.0002613400000000, 0.0010804200000000 ] - [ -0.0005769300000000, 0.0000513400000000, 0.0021765600000000 ] - [ -0.0005769300000000, -0.0000513400000000, 0.0021765600000000 ] - [ -0.0006871600000000, -0.0002613400000000, 0.0010804200000000 ] - [ 0.0005085700000000, 0.0000000000000000, 0.0063961500000000 ] - [ 0.0005665300000000, 0.0002577500000000, 0.0051004700000000 ] - [ 0.0008223800000000, 0.0000000000000000, 0.0037202200000000 ] - [ 0.0005665300000000, -0.0002577500000000, 0.0051004700000000 ] - [ -0.0008448800000000, -0.0000462400000000, -0.0000898000000000 ] - [ -0.0007290700000000, -0.0004539100000000, -0.0017561800000000 ] - [ -0.0007290700000000, 0.0004539100000000, -0.0017561800000000 ] - [ -0.0008448800000000, 0.0000462400000000, -0.0000898000000000 ] - [ -0.0057297100000000, 0.0069948900000000, 0.0027593600000000 ] - [ -0.0006418700000000, 0.0010173000000000, 0.0005955400000000 ] - [ -0.0006418700000000, -0.0010173000000000, 0.0005955400000000 ] - [ -0.0057297100000000, -0.0069948900000000, 0.0027593600000000 ] - [ -0.0059890800000000, 0.0000000000000000, -0.0016357200000000 ] - [ -0.0019503500000000, -0.0029375200000000, 0.0002567200000000 ] - [ -0.0000325800000000, 0.0000000000000000, -0.0008345300000000 ] - [ -0.0019503500000000, 0.0029375200000000, 0.0002567200000000 ] - [ 0.0007770500000000, 0.0004714200000000, 0.0003767900000000 ] - [ 0.0000014500000000, 0.0002869800000000, -0.0001006200000000 ] - [ 0.0000014500000000, -0.0002869800000000, -0.0001006200000000 ] - [ 0.0007770500000000, -0.0004714200000000, 0.0003767900000000 ] - [ 0.0020384600000000, 0.0000000000000000, 0.0031056800000000 ] - [ 0.0006059700000000, -0.0009005100000000, 0.0016042000000000 ] - [ 0.0000280600000000, 0.0000000000000000, 0.0006990200000000 ] - [ 0.0006059700000000, 0.0009005100000000, 0.0016042000000000 ] - [ 0.0007242800000000, 0.0003308400000000, -0.0036185500000000 ] - [ -0.0004321600000000, 0.0003838400000000, -0.0025153100000000 ] - [ -0.0004321600000000, -0.0003838400000000, -0.0025153100000000 ] - [ 0.0007242800000000, -0.0003308400000000, -0.0036185500000000 ] - [ 0.0026878400000000, 0.0000000000000000, -0.0019201000000000 ] - [ 0.0007146300000000, -0.0008827900000000, 0.0006195700000000 ] - [ 0.0004473700000000, 0.0000000000000000, 0.0016767300000000 ] - [ 0.0007146300000000, 0.0008827900000000, 0.0006195700000000 ] - [ -0.0005522800000000, -0.0016298100000000, 0.0088803100000000 ] - [ -0.0004792500000000, 0.0008664400000000, 0.0025828800000000 ] - [ -0.0004792500000000, -0.0008664400000000, 0.0025828800000000 ] - [ -0.0005522800000000, 0.0016298100000000, 0.0088803100000000 ] - [ -0.0032707900000000, 0.0000000000000000, -0.0017629800000000 ] - [ -0.0008239600000000, -0.0012154000000000, -0.0019658000000000 ] - [ 0.0002783200000000, 0.0000000000000000, -0.0019846900000000 ] - [ -0.0008239600000000, 0.0012154000000000, -0.0019658000000000 ] - [ -0.0104639100000000, 0.0000000000000000, 0.0396524300000000 ] - [ -0.0026690600000000, -0.0058385400000000, 0.0003633500000000 ] - [ -0.0032946400000000, 0.0000000000000000, -0.0004307400000000 ] - [ -0.0026690600000000, 0.0058385400000000, 0.0003633500000000 ] - [ 0.0031173500000000, 0.0025355800000000, 0.0160688900000000 ] - [ 0.0030740700000000, 0.0007648000000000, 0.0023188500000000 ] - [ 0.0030740700000000, -0.0007648000000000, 0.0023188500000000 ] - [ 0.0031173500000000, -0.0025355800000000, 0.0160688900000000 ] - [ -0.0036205100000000, 0.0000000000000000, -0.0010377300000000 ] - [ -0.0034951100000000, -0.0004598800000000, -0.0002895700000000 ] - [ -0.0034470600000000, 0.0000000000000000, 0.0004233100000000 ] - [ -0.0034951100000000, 0.0004598800000000, -0.0002895700000000 ] - [ 0.0024060200000000, 0.0007336100000000, -0.0029768100000000 ] - [ 0.0030491100000000, 0.0005170100000000, -0.0015457300000000 ] - [ 0.0030491100000000, -0.0005170100000000, -0.0015457300000000 ] - [ 0.0024060200000000, -0.0007336100000000, -0.0029768100000000 ] - [ 0.0038909800000000, -0.0011117300000000, 0.0054293500000000 ] - [ 0.0012615900000000, -0.0001716900000000, 0.0042650700000000 ] - [ 0.0012615900000000, 0.0001716900000000, 0.0042650700000000 ] - [ 0.0038909800000000, 0.0011117300000000, 0.0054293500000000 ] - [ 0.0002670000000000, 0.0000000000000000, -0.0005711400000000 ] - [ -0.0009354100000000, 0.0003276200000000, -0.0019379900000000 ] - [ -0.0010091500000000, 0.0000000000000000, -0.0027977200000000 ] - [ -0.0009354100000000, -0.0003276200000000, -0.0019379900000000 ] - [ 0.0002167500000000, -0.0033032800000000, -0.0080482100000000 ] - [ 0.0011191700000000, -0.0005736400000000, -0.0045234800000000 ] - [ 0.0011191700000000, 0.0005736400000000, -0.0045234800000000 ] - [ 0.0002167500000000, 0.0033032800000000, -0.0080482100000000 ] - [ -0.0012809800000000, 0.0000000000000000, -0.0067263200000000 ] - [ -0.0013477800000000, 0.0028363500000000, 0.0004330700000000 ] - [ -0.0009429000000000, 0.0000000000000000, 0.0029007100000000 ] - [ -0.0013477800000000, -0.0028363500000000, 0.0004330700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0022785400000000, 0.0000000000000000, 0.0980913800000000 ] - [ -0.0018521900000000, 0.0007752200000000, 0.0026380800000000 ] - [ -0.0019117500000000, 0.0000000000000000, 0.0001235600000000 ] - [ -0.0018521900000000, -0.0007752200000000, 0.0026380800000000 ] - [ -0.0071142400000000, -0.0118213500000000, -0.0000097600000000 ] - [ 0.0017210200000000, -0.0009331300000000, 0.0014593100000000 ] - [ 0.0017210200000000, 0.0009331300000000, 0.0014593100000000 ] - [ -0.0071142400000000, 0.0118213500000000, -0.0000097600000000 ] - [ -0.0020116200000000, 0.0000000000000000, -0.0007036500000000 ] - [ -0.0020082600000000, 0.0004180400000000, -0.0002546700000000 ] - [ -0.0020101400000000, 0.0000000000000000, 0.0001483600000000 ] - [ -0.0020082600000000, -0.0004180400000000, -0.0002546700000000 ] - [ 0.0022299700000000, -0.0002879500000000, -0.0018546000000000 ] - [ 0.0020372200000000, -0.0002254400000000, -0.0011438400000000 ] - [ 0.0020372200000000, 0.0002254400000000, -0.0011438400000000 ] - [ 0.0022299700000000, 0.0002879500000000, -0.0018546000000000 ] - [ -0.0098321800000000, 0.0000000000000000, -0.0152321600000000 ] - [ -0.0003027800000000, -0.0013338300000000, -0.0005909400000000 ] - [ -0.0002411500000000, 0.0000000000000000, 0.0002274100000000 ] - [ -0.0003027800000000, 0.0013338300000000, -0.0005909400000000 ] - [ 0.0029866400000000, 0.0075877800000000, -0.0088516900000000 ] - [ 0.0003305700000000, 0.0006311600000000, -0.0003444300000000 ] - [ 0.0003305700000000, -0.0006311600000000, -0.0003444300000000 ] - [ 0.0029866400000000, -0.0075877800000000, -0.0088516900000000 ] - [ 0.0000085800000000, 0.0000000000000000, -0.0008197300000000 ] - [ -0.0001866500000000, -0.0005266700000000, -0.0006200100000000 ] - [ -0.0003103500000000, 0.0000000000000000, -0.0004268500000000 ] - [ -0.0001866500000000, 0.0005266700000000, -0.0006200100000000 ] - [ -0.0008842400000000, -0.0000265000000000, 0.0006524200000000 ] - [ 0.0002112200000000, 0.0002277100000000, 0.0006709600000000 ] - [ 0.0002112200000000, -0.0002277100000000, 0.0006709600000000 ] - [ -0.0008842400000000, 0.0000265000000000, 0.0006524200000000 ] - [ 0.0030463900000000, 0.0000000000000000, 0.0004285700000000 ] - [ 0.0002114800000000, 0.0005475900000000, -0.0003096900000000 ] - [ 0.0007247400000000, 0.0000000000000000, -0.0025010000000000 ] - [ 0.0002114800000000, -0.0005475900000000, -0.0003096900000000 ] - [ -0.0009233200000000, -0.0002619400000000, 0.0049859100000000 ] - [ -0.0010306300000000, -0.0000526900000000, 0.0039000400000000 ] - [ -0.0010306300000000, 0.0000526900000000, 0.0039000400000000 ] - [ -0.0009233200000000, 0.0002619400000000, 0.0049859100000000 ] - [ 0.0011084400000000, 0.0000000000000000, -0.0002857000000000 ] - [ 0.0010456100000000, -0.0002466700000000, 0.0009988700000000 ] - [ 0.0007863300000000, 0.0000000000000000, 0.0023726600000000 ] - [ 0.0010456100000000, 0.0002466700000000, 0.0009988700000000 ] - [ -0.0007650800000000, 0.0000544200000000, -0.0059803600000000 ] - [ -0.0008761000000000, 0.0004594300000000, -0.0043248500000000 ] - [ -0.0008761000000000, -0.0004594300000000, -0.0043248500000000 ] - [ -0.0007650800000000, -0.0000544200000000, -0.0059803600000000 ] - [ 0.0055975400000000, -0.0068876200000000, -0.0015984800000000 ] - [ 0.0005850800000000, -0.0010098200000000, 0.0005556400000000 ] - [ 0.0005850800000000, 0.0010098200000000, 0.0005556400000000 ] - [ 0.0055975400000000, 0.0068876200000000, -0.0015984800000000 ] - [ 0.0060160300000000, 0.0000000000000000, 0.0005257900000000 ] - [ 0.0019458900000000, 0.0028599200000000, -0.0013960900000000 ] - [ 0.0000846200000000, 0.0000000000000000, -0.0003187700000000 ] - [ 0.0019458900000000, -0.0028599200000000, -0.0013960900000000 ] - [ -0.0008221300000000, -0.0004650700000000, -0.0015325900000000 ] - [ -0.0000571100000000, -0.0002838700000000, -0.0010557700000000 ] - [ -0.0000571100000000, 0.0002838700000000, -0.0010557700000000 ] - [ -0.0008221300000000, 0.0004650700000000, -0.0015325900000000 ] - [ -0.0019994100000000, 0.0000000000000000, -0.0019431100000000 ] - [ -0.0005543000000000, 0.0008952700000000, -0.0004285600000000 ] - [ 0.0000270500000000, 0.0000000000000000, 0.0004611600000000 ] - [ -0.0005543000000000, -0.0008952700000000, -0.0004285600000000 ] - [ -0.0017135700000000, -0.0003310400000000, -0.0006378900000000 ] - [ -0.0005514300000000, -0.0003820800000000, -0.0017311000000000 ] - [ -0.0005514300000000, 0.0003820800000000, -0.0017311000000000 ] - [ -0.0017135700000000, 0.0003310400000000, -0.0006378900000000 ] - [ -0.0016636200000000, 0.0000000000000000, 0.0060999800000000 ] - [ 0.0002718800000000, 0.0008693500000000, 0.0036045600000000 ] - [ 0.0005350500000000, 0.0000000000000000, 0.0025571600000000 ] - [ 0.0002718800000000, -0.0008693500000000, 0.0036045600000000 ] - [ -0.0005097700000000, 0.0016944800000000, -0.0046729400000000 ] - [ -0.0005067800000000, -0.0008607700000000, 0.0016503300000000 ] - [ -0.0005067800000000, 0.0008607700000000, 0.0016503300000000 ] - [ -0.0005097700000000, -0.0016944800000000, -0.0046729400000000 ] - [ 0.0042301600000000, 0.0000000000000000, -0.0024442700000000 ] - [ 0.0018009900000000, 0.0012091400000000, -0.0022597800000000 ] - [ 0.0007023000000000, 0.0000000000000000, -0.0022449500000000 ] - [ 0.0018009900000000, -0.0012091400000000, -0.0022597800000000 ] - [ 0.0035107200000000, 0.0000000000000000, -0.0381985400000000 ] - [ -0.0040074000000000, 0.0057997000000000, -0.0021610800000000 ] - [ -0.0033679500000000, 0.0000000000000000, -0.0013969100000000 ] - [ -0.0040074000000000, -0.0057997000000000, -0.0021610800000000 ] - [ 0.0036267700000000, -0.0023965600000000, -0.0142250000000000 ] - [ 0.0035799300000000, -0.0007434600000000, -0.0004750500000000 ] - [ 0.0035799300000000, 0.0007434600000000, -0.0004750500000000 ] - [ 0.0036267700000000, 0.0023965600000000, -0.0142250000000000 ] - [ -0.0030409100000000, 0.0000000000000000, 0.0028661200000000 ] - [ -0.0031651000000000, 0.0004521500000000, 0.0021221900000000 ] - [ -0.0032126500000000, 0.0000000000000000, 0.0014124700000000 ] - [ -0.0031651000000000, -0.0004521500000000, 0.0021221900000000 ] - [ 0.0042570100000000, -0.0007393700000000, 0.0011171600000000 ] - [ 0.0036106200000000, -0.0005164100000000, -0.0003022100000000 ] - [ 0.0036106200000000, 0.0005164100000000, -0.0003022100000000 ] - [ 0.0042570100000000, 0.0007393700000000, 0.0011171600000000 ] - [ -0.0017831100000000, 0.0011142400000000, 0.0013798100000000 ] - [ 0.0008155100000000, 0.0001677400000000, 0.0025192000000000 ] - [ 0.0008155100000000, -0.0001677400000000, 0.0025192000000000 ] - [ -0.0017831100000000, -0.0011142400000000, 0.0013798100000000 ] - [ -0.0023272000000000, 0.0000000000000000, -0.0061896300000000 ] - [ -0.0011181900000000, -0.0003247200000000, -0.0048229200000000 ] - [ -0.0010582100000000, 0.0000000000000000, -0.0039724800000000 ] - [ -0.0011181900000000, 0.0003247200000000, -0.0048229200000000 ] - [ 0.0018384000000000, 0.0032557600000000, 0.0012401300000000 ] - [ 0.0009510300000000, 0.0005640900000000, -0.0022545900000000 ] - [ 0.0009510300000000, -0.0005640900000000, -0.0022545900000000 ] - [ 0.0018384000000000, -0.0032557600000000, 0.0012401300000000 ] - [ -0.0007906800000000, 0.0000000000000000, 0.0135338600000000 ] - [ -0.0007191900000000, -0.0028471900000000, 0.0063264900000000 ] - [ -0.0011297400000000, 0.0000000000000000, 0.0038648500000000 ] - [ -0.0007191900000000, 0.0028471900000000, 0.0063264900000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0042442500000000, 0.0000000000000000, 0.0090952700000000 ] - [ -0.0023794400000000, -0.0002904000000000, -0.0005012500000000 ] - [ -0.0020595600000000, 0.0000000000000000, -0.0005648400000000 ] - [ -0.0023794400000000, 0.0002904000000000, -0.0005012500000000 ] - [ -0.0025501100000000, 0.0003084800000000, -0.0021452600000000 ] - [ 0.0013455200000000, -0.0002032100000000, 0.0004773300000000 ] - [ 0.0013455200000000, 0.0002032100000000, 0.0004773300000000 ] - [ -0.0025501100000000, -0.0003084800000000, -0.0021452600000000 ] - [ -0.0009092800000000, 0.0000000000000000, 0.0008236500000000 ] - [ -0.0012059300000000, -0.0001826700000000, 0.0006242900000000 ] - [ -0.0016792700000000, 0.0000000000000000, 0.0004970600000000 ] - [ -0.0012059300000000, 0.0001826700000000, 0.0006242900000000 ] - [ 0.0055955500000000, -0.0025118700000000, -0.0016845400000000 ] - [ 0.0027181600000000, 0.0001195400000000, -0.0005915400000000 ] - [ 0.0027181600000000, -0.0001195400000000, -0.0005915400000000 ] - [ 0.0055955500000000, 0.0025118700000000, -0.0016845400000000 ] - [ -0.0506916100000000, 0.0000000000000000, -0.0342313200000000 ] - [ -0.0025589800000000, 0.0011270900000000, -0.0013161300000000 ] - [ -0.0005307600000000, 0.0000000000000000, 0.0001427900000000 ] - [ -0.0025589800000000, -0.0011270900000000, -0.0013161300000000 ] - [ -0.0005718400000000, -0.0004532900000000, -0.0000389600000000 ] - [ -0.0000610700000000, -0.0002308600000000, -0.0004955800000000 ] - [ -0.0000610700000000, 0.0002308600000000, -0.0004955800000000 ] - [ -0.0005718400000000, 0.0004532900000000, -0.0000389600000000 ] - [ 0.0039679400000000, 0.0000000000000000, 0.0002361000000000 ] - [ 0.0008512900000000, -0.0003010800000000, -0.0008939800000000 ] - [ -0.0000382500000000, 0.0000000000000000, -0.0007017500000000 ] - [ 0.0008512900000000, 0.0003010800000000, -0.0008939800000000 ] - [ 0.0008709300000000, 0.0000001100000000, 0.0003735800000000 ] - [ 0.0004987400000000, 0.0000711100000000, 0.0005373700000000 ] - [ 0.0004987400000000, -0.0000711100000000, 0.0005373700000000 ] - [ 0.0008709300000000, -0.0000001100000000, 0.0003735800000000 ] - [ 0.0021962800000000, 0.0000000000000000, -0.0024613900000000 ] - [ 0.0016104400000000, -0.0005247000000000, -0.0026940700000000 ] - [ 0.0009836600000000, 0.0000000000000000, -0.0029908800000000 ] - [ 0.0016104400000000, 0.0005247000000000, -0.0026940700000000 ] - [ 0.0013641000000000, 0.0018843800000000, 0.0018665800000000 ] - [ -0.0004908000000000, 0.0001417600000000, 0.0029536100000000 ] - [ -0.0004908000000000, -0.0001417600000000, 0.0029536100000000 ] - [ 0.0013641000000000, -0.0018843800000000, 0.0018665800000000 ] - [ -0.0007937700000000, 0.0000000000000000, 0.0095485800000000 ] - [ 0.0012297100000000, 0.0037648200000000, 0.0066487600000000 ] - [ 0.0005702700000000, 0.0000000000000000, 0.0031108500000000 ] - [ 0.0012297100000000, -0.0037648200000000, 0.0066487600000000 ] - [ -0.0038964000000000, -0.0033597600000000, -0.0063609100000000 ] - [ -0.0013963800000000, -0.0002375900000000, -0.0031150400000000 ] - [ -0.0013963800000000, 0.0002375900000000, -0.0031150400000000 ] - [ -0.0038964000000000, 0.0033597600000000, -0.0063609100000000 ] - [ 0.0044071000000000, -0.0054963300000000, 0.0047922900000000 ] - [ -0.0001374800000000, -0.0004890500000000, 0.0005918000000000 ] - [ -0.0001374800000000, 0.0004890500000000, 0.0005918000000000 ] - [ 0.0044071000000000, 0.0054963300000000, 0.0047922900000000 ] - [ -0.0004884000000000, 0.0000000000000000, -0.0004109100000000 ] - [ -0.0003058200000000, -0.0001825000000000, -0.0002934200000000 ] - [ -0.0001562900000000, 0.0000000000000000, -0.0003386800000000 ] - [ -0.0003058200000000, 0.0001825000000000, -0.0002934200000000 ] - [ 0.0054427200000000, 0.0041602700000000, 0.0014885600000000 ] - [ 0.0002497700000000, 0.0003061200000000, -0.0006547900000000 ] - [ 0.0002497700000000, -0.0003061200000000, -0.0006547900000000 ] - [ 0.0054427200000000, -0.0041602700000000, 0.0014885600000000 ] - [ -0.0000371700000000, 0.0000000000000000, 0.0004639600000000 ] - [ 0.0000565500000000, -0.0003796000000000, 0.0006050900000000 ] - [ 0.0000978900000000, 0.0000000000000000, 0.0006806500000000 ] - [ 0.0000565500000000, 0.0003796000000000, 0.0006050900000000 ] - [ -0.0012058400000000, -0.0002397300000000, -0.0034005800000000 ] - [ -0.0007075200000000, -0.0002009800000000, -0.0024520400000000 ] - [ -0.0007075200000000, 0.0002009800000000, -0.0024520400000000 ] - [ -0.0012058400000000, 0.0002397300000000, -0.0034005800000000 ] - [ -0.0017565400000000, 0.0000000000000000, 0.0040854400000000 ] - [ 0.0001131900000000, 0.0024181400000000, 0.0027980500000000 ] - [ 0.0005185800000000, 0.0000000000000000, 0.0022469600000000 ] - [ 0.0001131900000000, -0.0024181400000000, 0.0027980500000000 ] - [ -0.0011653700000000, 0.0007221800000000, 0.0013533500000000 ] - [ -0.0005164700000000, 0.0002348600000000, 0.0019849100000000 ] - [ -0.0005164700000000, -0.0002348600000000, 0.0019849100000000 ] - [ -0.0011653700000000, -0.0007221800000000, 0.0013533500000000 ] - [ -0.0005683400000000, 0.0000000000000000, 0.0033042900000000 ] - [ 0.0003031100000000, -0.0016966700000000, -0.0011964900000000 ] - [ 0.0005143300000000, 0.0000000000000000, -0.0019607000000000 ] - [ 0.0003031100000000, 0.0016966700000000, -0.0011964900000000 ] - [ 0.0160610500000000, 0.0000000000000000, 0.0021080900000000 ] - [ -0.0007432600000000, 0.0023253000000000, -0.0013744800000000 ] - [ -0.0030203600000000, 0.0000000000000000, -0.0007610500000000 ] - [ -0.0007432600000000, -0.0023253000000000, -0.0013744800000000 ] - [ 0.0053049700000000, 0.0015296500000000, 0.0010904300000000 ] - [ 0.0036292800000000, 0.0001316600000000, 0.0007862000000000 ] - [ 0.0036292800000000, -0.0001316600000000, 0.0007862000000000 ] - [ 0.0053049700000000, -0.0015296500000000, 0.0010904300000000 ] - [ -0.0103866700000000, 0.0000000000000000, -0.0007422100000000 ] - [ -0.0059167200000000, -0.0009963500000000, 0.0003888200000000 ] - [ -0.0036764900000000, 0.0000000000000000, 0.0009897900000000 ] - [ -0.0059167200000000, 0.0009963500000000, 0.0003888200000000 ] - [ 0.0023122300000000, 0.0002210700000000, 0.0000106100000000 ] - [ 0.0029789000000000, 0.0001855000000000, -0.0009763500000000 ] - [ 0.0029789000000000, -0.0001855000000000, -0.0009763500000000 ] - [ 0.0023122300000000, -0.0002210700000000, 0.0000106100000000 ] - [ -0.0033379600000000, 0.0004999200000000, 0.0022359100000000 ] - [ 0.0005282300000000, 0.0003835600000000, 0.0034058400000000 ] - [ 0.0005282300000000, -0.0003835600000000, 0.0034058400000000 ] - [ -0.0033379600000000, -0.0004999200000000, 0.0022359100000000 ] - [ -0.0023040300000000, 0.0000000000000000, -0.0025012800000000 ] - [ -0.0016121900000000, -0.0003342500000000, -0.0031378900000000 ] - [ -0.0011956900000000, 0.0000000000000000, -0.0034706600000000 ] - [ -0.0016121900000000, 0.0003342500000000, -0.0031378900000000 ] - [ 0.0162989900000000, 0.0038998400000000, 0.0009734000000000 ] - [ 0.0016404500000000, -0.0010026000000000, -0.0029285700000000 ] - [ 0.0016404500000000, 0.0010026000000000, -0.0029285700000000 ] - [ 0.0162989900000000, -0.0038998400000000, 0.0009734000000000 ] - [ 0.0020106000000000, 0.0000000000000000, 0.0041252900000000 ] - [ 0.0005877400000000, 0.0011583600000000, 0.0034669100000000 ] - [ -0.0007400300000000, 0.0000000000000000, 0.0032731600000000 ] - [ 0.0005877400000000, -0.0011583600000000, 0.0034669100000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003040000000000, 0.0000000000000000, -0.0102479600000000 ] - [ -0.0015413200000000, 0.0002899900000000, -0.0006243700000000 ] - [ -0.0018637000000000, 0.0000000000000000, -0.0005629600000000 ] - [ -0.0015413200000000, -0.0002899900000000, -0.0006243700000000 ] - [ 0.0064480700000000, -0.0003247900000000, 0.0033054200000000 ] - [ 0.0025791000000000, 0.0002032800000000, 0.0006507000000000 ] - [ 0.0025791000000000, -0.0002032800000000, 0.0006507000000000 ] - [ 0.0064480700000000, 0.0003247900000000, 0.0033054200000000 ] - [ -0.0030245200000000, 0.0000000000000000, 0.0003151000000000 ] - [ -0.0027261800000000, 0.0001879500000000, 0.0005098500000000 ] - [ -0.0022497900000000, 0.0000000000000000, 0.0006328500000000 ] - [ -0.0027261800000000, -0.0001879500000000, 0.0005098500000000 ] - [ -0.0016919200000000, 0.0025524100000000, 0.0005753800000000 ] - [ 0.0012096100000000, -0.0001131200000000, -0.0005329900000000 ] - [ 0.0012096100000000, 0.0001131200000000, -0.0005329900000000 ] - [ -0.0016919200000000, -0.0025524100000000, 0.0005753800000000 ] - [ 0.0505980400000000, 0.0000000000000000, 0.0355750500000000 ] - [ 0.0020798100000000, -0.0011662300000000, 0.0023710600000000 ] - [ 0.0000483000000000, 0.0000000000000000, 0.0009047200000000 ] - [ 0.0020798100000000, 0.0011662300000000, 0.0023710600000000 ] - [ 0.0010621600000000, 0.0004543400000000, -0.0010038900000000 ] - [ 0.0005492800000000, 0.0002298000000000, -0.0005495900000000 ] - [ 0.0005492800000000, -0.0002298000000000, -0.0005495900000000 ] - [ 0.0010621600000000, -0.0004543400000000, -0.0010038900000000 ] - [ -0.0044579100000000, 0.0000000000000000, -0.0012906500000000 ] - [ -0.0013373700000000, 0.0003087000000000, -0.0001488400000000 ] - [ -0.0004478900000000, 0.0000000000000000, -0.0003381500000000 ] - [ -0.0013373700000000, -0.0003087000000000, -0.0001488400000000 ] - [ -0.0003880500000000, 0.0000019500000000, 0.0006672900000000 ] - [ -0.0000140600000000, -0.0000683300000000, 0.0005015800000000 ] - [ -0.0000140600000000, 0.0000683300000000, 0.0005015800000000 ] - [ -0.0003880500000000, -0.0000019500000000, 0.0006672900000000 ] - [ -0.0005864200000000, 0.0000000000000000, -0.0036308700000000 ] - [ -0.0000040500000000, 0.0005312600000000, -0.0033971000000000 ] - [ 0.0006228700000000, 0.0000000000000000, -0.0030968100000000 ] - [ -0.0000040500000000, -0.0005312600000000, -0.0033971000000000 ] - [ -0.0029643900000000, -0.0018624000000000, 0.0042032800000000 ] - [ -0.0011161400000000, -0.0001395200000000, 0.0031314500000000 ] - [ -0.0011161400000000, 0.0001395200000000, 0.0031314500000000 ] - [ -0.0029643900000000, 0.0018624000000000, 0.0042032800000000 ] - [ 0.0023669300000000, 0.0000000000000000, -0.0034908500000000 ] - [ 0.0003815500000000, -0.0038146600000000, -0.0006126700000000 ] - [ 0.0010343300000000, 0.0000000000000000, 0.0029702300000000 ] - [ 0.0003815500000000, 0.0038146600000000, -0.0006126700000000 ] - [ 0.0023284600000000, 0.0033736500000000, 0.0002878000000000 ] - [ -0.0002010800000000, 0.0002369700000000, -0.0029690500000000 ] - [ -0.0002010800000000, -0.0002369700000000, -0.0029690500000000 ] - [ 0.0023284600000000, -0.0033736500000000, 0.0002878000000000 ] - [ -0.0044641600000000, 0.0055307300000000, -0.0036821200000000 ] - [ 0.0000875900000000, 0.0004903000000000, 0.0005643300000000 ] - [ 0.0000875900000000, -0.0004903000000000, 0.0005643300000000 ] - [ -0.0044641600000000, -0.0055307300000000, -0.0036821200000000 ] - [ 0.0005367200000000, 0.0000000000000000, -0.0007501500000000 ] - [ 0.0003566100000000, 0.0001823300000000, -0.0008652900000000 ] - [ 0.0002104400000000, 0.0000000000000000, -0.0008200900000000 ] - [ 0.0003566100000000, -0.0001823300000000, -0.0008652900000000 ] - [ -0.0054833200000000, -0.0041063700000000, -0.0026093200000000 ] - [ -0.0003146500000000, -0.0003020900000000, -0.0004991600000000 ] - [ -0.0003146500000000, 0.0003020900000000, -0.0004991600000000 ] - [ -0.0054833200000000, 0.0041063700000000, -0.0026093200000000 ] - [ 0.0000997900000000, 0.0000000000000000, 0.0006965100000000 ] - [ 0.0000056300000000, 0.0003829800000000, 0.0005502000000000 ] - [ -0.0000395200000000, 0.0000000000000000, 0.0004738300000000 ] - [ 0.0000056300000000, -0.0003829800000000, 0.0005502000000000 ] - [ 0.0002391400000000, 0.0002385000000000, -0.0008264200000000 ] - [ -0.0002653300000000, 0.0002021800000000, -0.0017774700000000 ] - [ -0.0002653300000000, -0.0002021800000000, -0.0017774700000000 ] - [ 0.0002391400000000, -0.0002385000000000, -0.0008264200000000 ] - [ 0.0023334100000000, 0.0000000000000000, 0.0002549400000000 ] - [ 0.0008546700000000, -0.0024359300000000, 0.0014337200000000 ] - [ 0.0004578500000000, 0.0000000000000000, 0.0019863900000000 ] - [ 0.0008546700000000, 0.0024359300000000, 0.0014337200000000 ] - [ 0.0001787200000000, -0.0007230000000000, 0.0028828800000000 ] - [ -0.0004679800000000, -0.0002357800000000, 0.0022500900000000 ] - [ -0.0004679800000000, 0.0002357800000000, 0.0022500900000000 ] - [ 0.0001787200000000, 0.0007230000000000, 0.0028828800000000 ] - [ 0.0017798500000000, 0.0000000000000000, -0.0076446500000000 ] - [ 0.0006917600000000, 0.0016868800000000, -0.0030357100000000 ] - [ 0.0004707400000000, 0.0000000000000000, -0.0022742000000000 ] - [ 0.0006917600000000, -0.0016868800000000, -0.0030357100000000 ] - [ -0.0227746500000000, 0.0000000000000000, -0.0043721800000000 ] - [ -0.0059378700000000, -0.0023219000000000, -0.0004765100000000 ] - [ -0.0036424600000000, 0.0000000000000000, -0.0010810200000000 ] - [ -0.0059378700000000, 0.0023219000000000, -0.0004765100000000 ] - [ 0.0013566200000000, -0.0015292600000000, 0.0007444200000000 ] - [ 0.0030308600000000, -0.0001313200000000, 0.0010551000000000 ] - [ 0.0030308600000000, 0.0001313200000000, 0.0010551000000000 ] - [ 0.0013566200000000, 0.0015292600000000, 0.0007444200000000 ] - [ 0.0037491600000000, 0.0000000000000000, 0.0025553100000000 ] - [ -0.0007341200000000, 0.0009759100000000, 0.0014463100000000 ] - [ -0.0029784400000000, 0.0000000000000000, 0.0008475100000000 ] - [ -0.0007341200000000, -0.0009759100000000, 0.0014463100000000 ] - [ 0.0043485000000000, -0.0002268300000000, -0.0018664000000000 ] - [ 0.0036799900000000, -0.0001888800000000, -0.0008643300000000 ] - [ 0.0036799900000000, 0.0001888800000000, -0.0008643300000000 ] - [ 0.0043485000000000, 0.0002268300000000, -0.0018664000000000 ] - [ 0.0054095300000000, -0.0005136900000000, 0.0045526700000000 ] - [ 0.0015442100000000, -0.0003897200000000, 0.0033692400000000 ] - [ 0.0015442100000000, 0.0003897200000000, 0.0033692400000000 ] - [ 0.0054095300000000, 0.0005136900000000, 0.0045526700000000 ] - [ 0.0002317200000000, 0.0000000000000000, -0.0042563200000000 ] - [ -0.0004563000000000, 0.0003266900000000, -0.0036303200000000 ] - [ -0.0008738300000000, 0.0000000000000000, -0.0033015800000000 ] - [ -0.0004563000000000, -0.0003266900000000, -0.0036303200000000 ] - [ -0.0142974600000000, -0.0037620800000000, -0.0076511100000000 ] - [ 0.0004343000000000, 0.0010188200000000, -0.0038503000000000 ] - [ 0.0004343000000000, -0.0010188200000000, -0.0038503000000000 ] - [ -0.0142974600000000, 0.0037620800000000, -0.0076511100000000 ] - [ -0.0041079800000000, 0.0000000000000000, 0.0026553700000000 ] - [ -0.0026799700000000, -0.0011608900000000, 0.0033137400000000 ] - [ -0.0013379400000000, 0.0000000000000000, 0.0035035600000000 ] - [ -0.0026799700000000, 0.0011608900000000, 0.0033137400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0019705300000000, -0.0010672500000000, -0.0005164000000000 ] - [ -0.0021213400000000, 0.0004552100000000, -0.0019063800000000 ] - [ -0.0019621300000000, 0.0011875600000000, -0.0005657500000000 ] - [ -0.0017994300000000, 0.0004670500000000, 0.0007766600000000 ] - [ 0.0028378500000000, 0.0011592800000000, -0.0069799800000000 ] - [ 0.0020720700000000, 0.0017988600000000, -0.0000681500000000 ] - [ 0.0018501500000000, 0.0018039700000000, 0.0011932300000000 ] - [ 0.0010770300000000, 0.0012152500000000, 0.0081073400000000 ] - [ -0.0019598600000000, -0.0013406700000000, 0.0005647100000000 ] - [ -0.0011993600000000, 0.0000136300000000, 0.0010942500000000 ] - [ -0.0019597200000000, 0.0013041200000000, 0.0005651900000000 ] - [ -0.0027181100000000, 0.0000177800000000, 0.0000365900000000 ] - [ 0.0020059700000000, -0.0016402400000000, -0.0005964200000000 ] - [ 0.0018851800000000, 0.0014045300000000, -0.0003363600000000 ] - [ 0.0020391000000000, 0.0014070800000000, -0.0007945500000000 ] - [ 0.0019329100000000, -0.0016202600000000, -0.0005436000000000 ] - [ -0.0008323900000000, -0.0966211800000000, -0.0007234600000000 ] - [ -0.0013997000000000, 0.0089464600000000, -0.0021250100000000 ] - [ -0.0002459700000000, 0.0031992600000000, 0.0005138200000000 ] - [ 0.0008936400000000, 0.0088551800000000, 0.0031211200000000 ] - [ -0.0002096800000000, -0.0014735500000000, -0.0005594800000000 ] - [ 0.0000122200000000, 0.0016753900000000, 0.0001168300000000 ] - [ 0.0004728500000000, 0.0016757400000000, -0.0011463100000000 ] - [ 0.0006980700000000, -0.0014662000000000, -0.0004590100000000 ] - [ -0.0002415900000000, -0.0016190000000000, -0.0005220300000000 ] - [ 0.0000630700000000, 0.0003045500000000, -0.0010501000000000 ] - [ -0.0002427900000000, 0.0009715800000000, -0.0005215800000000 ] - [ -0.0005467500000000, 0.0003117600000000, 0.0000047500000000 ] - [ 0.0002435600000000, -0.0005349700000000, 0.0007828900000000 ] - [ 0.0003139300000000, 0.0005033000000000, 0.0008088500000000 ] - [ 0.0001745400000000, 0.0005076300000000, 0.0002351700000000 ] - [ 0.0002453000000000, -0.0005316500000000, 0.0002625900000000 ] - [ 0.0008034100000000, -0.0013473100000000, -0.0030390800000000 ] - [ 0.0005457400000000, 0.0001974100000000, -0.0033005200000000 ] - [ 0.0008008400000000, 0.0009928600000000, -0.0030416300000000 ] - [ 0.0010569000000000, 0.0002067100000000, -0.0027804900000000 ] - [ -0.0009268100000000, -0.0011373100000000, 0.0026518500000000 ] - [ -0.0005984600000000, 0.0008862400000000, 0.0026424900000000 ] - [ -0.0010018200000000, 0.0008899800000000, 0.0034400000000000 ] - [ -0.0006808300000000, -0.0011172900000000, 0.0034436600000000 ] - [ 0.0007905400000000, -0.0103611100000000, 0.0030262200000000 ] - [ 0.0019771400000000, 0.0112318200000000, 0.0125439300000000 ] - [ 0.0008011000000000, 0.0034772500000000, 0.0030461800000000 ] - [ -0.0003703600000000, 0.0111188000000000, -0.0063808700000000 ] - [ -0.0063409500000000, -0.0008807200000000, 0.0026600200000000 ] - [ -0.0016702400000000, 0.0018951600000000, -0.0026119300000000 ] - [ 0.0000574600000000, 0.0018939800000000, -0.0034697800000000 ] - [ 0.0046851700000000, -0.0008477000000000, -0.0087266400000000 ] - [ -0.0040914000000000, -0.0002925600000000, -0.0028337200000000 ] - [ -0.0006025400000000, 0.0017086200000000, 0.0002918700000000 ] - [ 0.0005437100000000, 0.0017144900000000, 0.0008587000000000 ] - [ 0.0040473700000000, -0.0002419900000000, 0.0039821700000000 ] - [ 0.0000253500000000, -0.0016864500000000, -0.0005722200000000 ] - [ 0.0002882700000000, 0.0002017600000000, -0.0005399400000000 ] - [ 0.0000272900000000, 0.0012836500000000, -0.0005753700000000 ] - [ -0.0002342300000000, 0.0002112000000000, -0.0006085200000000 ] - [ 0.0080185700000000, -0.0010721600000000, -0.0011061800000000 ] - [ 0.0009892800000000, 0.0016500100000000, -0.0007847300000000 ] - [ -0.0010347200000000, 0.0016502100000000, -0.0003779100000000 ] - [ -0.0080243300000000, -0.0010408700000000, -0.0000800500000000 ] - [ 0.0000267700000000, -0.0015233900000000, 0.0005815400000000 ] - [ -0.0011527900000000, 0.0002623600000000, 0.0011319300000000 ] - [ 0.0000265300000000, 0.0010656500000000, 0.0005802500000000 ] - [ 0.0012029100000000, 0.0002660100000000, 0.0000305500000000 ] - [ -0.0017212600000000, 0.0015362200000000, -0.0037253000000000 ] - [ -0.0014377000000000, -0.0014466800000000, -0.0029305000000000 ] - [ 0.0004464700000000, -0.0014456100000000, -0.0013153800000000 ] - [ 0.0007268900000000, 0.0015290300000000, -0.0005342700000000 ] - [ 0.0004738900000000, 0.0075633900000000, 0.0021372900000000 ] - [ 0.0031343400000000, -0.0014778700000000, 0.0018322300000000 ] - [ 0.0004937500000000, -0.0016331200000000, 0.0021196800000000 ] - [ -0.0021318500000000, -0.0014849900000000, 0.0024100100000000 ] - [ -0.0001451200000000, 0.0007029900000000, 0.0022576700000000 ] - [ -0.0002552300000000, -0.0006920400000000, 0.0020845400000000 ] - [ -0.0007254600000000, -0.0006957900000000, 0.0021473900000000 ] - [ -0.0008428900000000, 0.0006939000000000, 0.0019673100000000 ] - [ 0.0005187000000000, 0.0070527800000000, -0.0021227600000000 ] - [ -0.0016758100000000, -0.0014635400000000, -0.0005191700000000 ] - [ 0.0004891400000000, -0.0015225100000000, -0.0021151500000000 ] - [ 0.0026483700000000, -0.0014734200000000, -0.0036970600000000 ] - [ -0.0033389100000000, 0.0127601000000000, -0.0009836100000000 ] - [ -0.0014699100000000, -0.0033408900000000, 0.0030913000000000 ] - [ -0.0033296100000000, -0.0026524800000000, -0.0009179000000000 ] - [ -0.0051798200000000, -0.0033714500000000, -0.0048958800000000 ] - [ 0.0034785300000000, 0.0014612500000000, 0.0026646400000000 ] - [ 0.0031765700000000, -0.0014315500000000, 0.0009800500000000 ] - [ 0.0034869900000000, -0.0014396300000000, 0.0008591500000000 ] - [ 0.0031947200000000, 0.0014389800000000, -0.0008497500000000 ] - [ -0.0033425200000000, 0.0054745100000000, 0.0009290400000000 ] - [ -0.0054306300000000, -0.0014418400000000, 0.0003591800000000 ] - [ -0.0033344400000000, -0.0024100200000000, 0.0009239000000000 ] - [ -0.0012491700000000, -0.0014456000000000, 0.0014901900000000 ] - [ 0.0038750300000000, 0.0012697600000000, -0.0014093900000000 ] - [ 0.0034322000000000, -0.0012809800000000, -0.0011838800000000 ] - [ 0.0032296700000000, -0.0012835700000000, -0.0006648500000000 ] - [ 0.0027874300000000, 0.0012659300000000, -0.0004357700000000 ] - [ 0.0023238100000000, 0.0013284400000000, 0.0042494300000000 ] - [ 0.0012575700000000, -0.0013216000000000, 0.0037369100000000 ] - [ 0.0008143800000000, -0.0013291400000000, 0.0030394500000000 ] - [ -0.0002635300000000, 0.0013141300000000, 0.0025210000000000 ] - [ -0.0010351000000000, 0.0014210900000000, -0.0033946000000000 ] - [ -0.0012713900000000, 0.0000133700000000, -0.0032708100000000 ] - [ -0.0010374100000000, -0.0014286500000000, -0.0033883300000000 ] - [ -0.0008017700000000, 0.0000015300000000, -0.0035100700000000 ] - [ 0.0091301200000000, 0.0264957300000000, 0.0083870900000000 ] - [ 0.0009128400000000, -0.0068707100000000, -0.0033072400000000 ] - [ 0.0011589300000000, -0.0068368900000000, -0.0034626600000000 ] - [ -0.0064478700000000, 0.0252166300000000, -0.0139204100000000 ] - [ -0.0010342900000000, 0.0060295500000000, 0.0033809300000000 ] - [ 0.0015826800000000, -0.0014255200000000, 0.0003570900000000 ] - [ -0.0010325100000000, -0.0030183300000000, 0.0033826600000000 ] - [ -0.0036317600000000, -0.0014304300000000, 0.0063953900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0053571900000000, 0.0000000000000000, 0.0152213400000000 ] - [ -0.0012211400000000, -0.0017270900000000, 0.0005436400000000 ] - [ -0.0018822300000000, 0.0000000000000000, -0.0002729500000000 ] - [ -0.0012211400000000, 0.0017270900000000, 0.0005436400000000 ] - [ -0.0017317800000000, -0.0100895800000000, 0.0088546900000000 ] - [ 0.0016207600000000, -0.0010116800000000, 0.0003957400000000 ] - [ 0.0016207600000000, 0.0010116800000000, 0.0003957400000000 ] - [ -0.0017317800000000, 0.0100895800000000, 0.0088546900000000 ] - [ -0.0010055700000000, 0.0000000000000000, 0.0008560400000000 ] - [ -0.0013818100000000, 0.0003306600000000, 0.0006586200000000 ] - [ -0.0016834700000000, 0.0000000000000000, 0.0004689900000000 ] - [ -0.0013818100000000, -0.0003306600000000, 0.0006586200000000 ] - [ 0.0017237600000000, 0.0005947300000000, -0.0006982200000000 ] - [ 0.0021555000000000, 0.0002486400000000, -0.0007140200000000 ] - [ 0.0021555000000000, -0.0002486400000000, -0.0007140200000000 ] - [ 0.0017237600000000, -0.0005947300000000, -0.0006982200000000 ] - [ -0.0349851600000000, 0.0000000000000000, -0.1099138400000000 ] - [ -0.0020882900000000, 0.0026079000000000, -0.0052062600000000 ] - [ -0.0006231100000000, 0.0000000000000000, -0.0006983100000000 ] - [ -0.0020882900000000, -0.0026079000000000, -0.0052062600000000 ] - [ 0.0007240000000000, -0.0000461000000000, 0.0039386700000000 ] - [ 0.0002702800000000, 0.0006319100000000, 0.0010006900000000 ] - [ 0.0002702800000000, -0.0006319100000000, 0.0010006900000000 ] - [ 0.0007240000000000, 0.0000461000000000, 0.0039386700000000 ] - [ -0.0010046500000000, 0.0000000000000000, -0.0033389600000000 ] - [ 0.0001277900000000, -0.0005273000000000, -0.0019407100000000 ] - [ -0.0000616900000000, 0.0000000000000000, -0.0012066300000000 ] - [ 0.0001277900000000, 0.0005273000000000, -0.0019407100000000 ] - [ 0.0003896400000000, -0.0002594800000000, 0.0021405400000000 ] - [ 0.0002247900000000, -0.0002865000000000, 0.0014203900000000 ] - [ 0.0002247900000000, 0.0002865000000000, 0.0014203900000000 ] - [ 0.0003896400000000, 0.0002594800000000, 0.0021405400000000 ] - [ 0.0019143900000000, 0.0000000000000000, -0.0023406100000000 ] - [ 0.0010701200000000, -0.0009009600000000, -0.0027027800000000 ] - [ 0.0008191000000000, 0.0000000000000000, -0.0029293000000000 ] - [ 0.0010701200000000, 0.0009009600000000, -0.0027027800000000 ] - [ -0.0015916400000000, -0.0015769000000000, 0.0044820300000000 ] - [ -0.0008302000000000, -0.0004205700000000, 0.0032234000000000 ] - [ -0.0008302000000000, 0.0004205700000000, 0.0032234000000000 ] - [ -0.0015916400000000, 0.0015769000000000, 0.0044820300000000 ] - [ 0.0062260500000000, 0.0000000000000000, 0.0176895100000000 ] - [ 0.0016636500000000, 0.0069304700000000, 0.0096868200000000 ] - [ 0.0008380800000000, 0.0000000000000000, 0.0030874800000000 ] - [ 0.0016636500000000, -0.0069304700000000, 0.0096868200000000 ] - [ -0.0059841500000000, 0.0038205200000000, 0.0012580700000000 ] - [ -0.0014637400000000, 0.0005303800000000, -0.0032459600000000 ] - [ -0.0014637400000000, -0.0005303800000000, -0.0032459600000000 ] - [ -0.0059841500000000, -0.0038205200000000, 0.0012580700000000 ] - [ 0.0060677900000000, -0.0063253000000000, -0.0015797300000000 ] - [ 0.0003625700000000, -0.0009464600000000, -0.0003286300000000 ] - [ 0.0003625700000000, 0.0009464600000000, -0.0003286300000000 ] - [ 0.0060677900000000, 0.0063253000000000, -0.0015797300000000 ] - [ -0.0013192600000000, 0.0000000000000000, 0.0018281400000000 ] - [ -0.0007027900000000, -0.0011208500000000, 0.0011091300000000 ] - [ -0.0001745200000000, 0.0000000000000000, 0.0002645700000000 ] - [ -0.0007027900000000, 0.0011208500000000, 0.0011091300000000 ] - [ 0.0045169100000000, 0.0002440900000000, -0.0044283500000000 ] - [ 0.0003333900000000, 0.0002605300000000, -0.0015549000000000 ] - [ 0.0003333900000000, -0.0002605300000000, -0.0015549000000000 ] - [ 0.0045169100000000, -0.0002440900000000, -0.0044283500000000 ] - [ -0.0010928400000000, 0.0000000000000000, 0.0024248000000000 ] - [ -0.0006375300000000, 0.0002582200000000, 0.0018026700000000 ] - [ -0.0000716800000000, 0.0000000000000000, 0.0011126500000000 ] - [ -0.0006375300000000, -0.0002582200000000, 0.0018026700000000 ] - [ -0.0023817500000000, -0.0006745900000000, -0.0053862800000000 ] - [ -0.0011654300000000, -0.0004432500000000, -0.0031411700000000 ] - [ -0.0011654300000000, 0.0004432500000000, -0.0031411700000000 ] - [ -0.0023817500000000, 0.0006745900000000, -0.0053862800000000 ] - [ 0.0035686000000000, 0.0000000000000000, 0.0092955800000000 ] - [ 0.0015294800000000, -0.0004679200000000, 0.0043175500000000 ] - [ 0.0007683300000000, 0.0000000000000000, 0.0027730900000000 ] - [ 0.0015294800000000, 0.0004679200000000, 0.0043175500000000 ] - [ -0.0017516400000000, 0.0011645000000000, -0.0000899000000000 ] - [ -0.0005077800000000, 0.0003768500000000, 0.0013676600000000 ] - [ -0.0005077800000000, -0.0003768500000000, 0.0013676600000000 ] - [ -0.0017516400000000, -0.0011645000000000, -0.0000899000000000 ] - [ 0.0062986900000000, 0.0000000000000000, 0.0015208100000000 ] - [ 0.0015806500000000, 0.0018046600000000, -0.0002869000000000 ] - [ 0.0004619000000000, 0.0000000000000000, -0.0015340700000000 ] - [ 0.0015806500000000, -0.0018046600000000, -0.0002869000000000 ] - [ 0.0096521600000000, 0.0000000000000000, 0.0164271800000000 ] - [ -0.0041720600000000, 0.0061597700000000, 0.0013347000000000 ] - [ -0.0032497800000000, 0.0000000000000000, -0.0001443000000000 ] - [ -0.0041720600000000, -0.0061597700000000, 0.0013347000000000 ] - [ 0.0049567300000000, 0.0032798400000000, -0.0054922400000000 ] - [ 0.0035203400000000, 0.0011378000000000, -0.0005023800000000 ] - [ 0.0035203400000000, -0.0011378000000000, -0.0005023800000000 ] - [ 0.0049567300000000, -0.0032798400000000, -0.0054922400000000 ] - [ -0.0052829200000000, 0.0000000000000000, 0.0030451000000000 ] - [ -0.0044068200000000, -0.0011210500000000, 0.0020950700000000 ] - [ -0.0035525200000000, 0.0000000000000000, 0.0015590000000000 ] - [ -0.0044068200000000, 0.0011210500000000, 0.0020950700000000 ] - [ 0.0037006300000000, -0.0003188300000000, -0.0024293900000000 ] - [ 0.0032541900000000, -0.0003325700000000, -0.0015059700000000 ] - [ 0.0032541900000000, 0.0003325700000000, -0.0015059700000000 ] - [ 0.0037006300000000, 0.0003188300000000, -0.0024293900000000 ] - [ -0.0010719200000000, 0.0009660300000000, 0.0038836100000000 ] - [ 0.0008182100000000, 0.0006576100000000, 0.0038274900000000 ] - [ 0.0008182100000000, -0.0006576100000000, 0.0038274900000000 ] - [ -0.0010719200000000, -0.0009660300000000, 0.0038836100000000 ] - [ -0.0006333600000000, 0.0000000000000000, -0.0056987300000000 ] - [ -0.0008816900000000, 0.0009611400000000, -0.0047006900000000 ] - [ -0.0011333700000000, 0.0000000000000000, -0.0040146600000000 ] - [ -0.0008816900000000, -0.0009611400000000, -0.0047006900000000 ] - [ 0.0069757200000000, 0.0085521700000000, 0.0182731700000000 ] - [ 0.0011848600000000, -0.0020726700000000, -0.0018440200000000 ] - [ 0.0011848600000000, 0.0020726700000000, -0.0018440200000000 ] - [ 0.0069757200000000, -0.0085521700000000, 0.0182731700000000 ] - [ 0.0023370600000000, 0.0000000000000000, -0.0043807100000000 ] - [ 0.0006223900000000, -0.0017910400000000, 0.0001814600000000 ] - [ -0.0006150300000000, 0.0000000000000000, 0.0028641700000000 ] - [ 0.0006223900000000, 0.0017910400000000, 0.0001814600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0014823100000000, 0.0000000000000000, -0.0165063000000000 ] - [ -0.0027079200000000, 0.0017388200000000, -0.0016729900000000 ] - [ -0.0020431000000000, 0.0000000000000000, -0.0008545400000000 ] - [ -0.0027079200000000, -0.0017388200000000, -0.0016729900000000 ] - [ 0.0057159100000000, 0.0101901500000000, -0.0077661100000000 ] - [ 0.0023058200000000, 0.0010161800000000, 0.0007367000000000 ] - [ 0.0023058200000000, -0.0010161800000000, 0.0007367000000000 ] - [ 0.0057159100000000, -0.0101901500000000, -0.0077661100000000 ] - [ -0.0029135100000000, 0.0000000000000000, 0.0002621800000000 ] - [ -0.0025407500000000, -0.0003303900000000, 0.0004620100000000 ] - [ -0.0022416200000000, 0.0000000000000000, 0.0006579100000000 ] - [ -0.0025407500000000, 0.0003303900000000, 0.0004620100000000 ] - [ 0.0022091800000000, -0.0006147500000000, -0.0004409400000000 ] - [ 0.0017658200000000, -0.0002525100000000, -0.0004148500000000 ] - [ 0.0017658200000000, 0.0002525100000000, -0.0004148500000000 ] - [ 0.0022091800000000, 0.0006147500000000, -0.0004409400000000 ] - [ 0.0348467100000000, 0.0000000000000000, 0.1119610900000000 ] - [ 0.0015998500000000, -0.0026382000000000, 0.0062490800000000 ] - [ 0.0001397200000000, 0.0000000000000000, 0.0017458600000000 ] - [ 0.0015998500000000, 0.0026382000000000, 0.0062490800000000 ] - [ -0.0002417800000000, 0.0000544300000000, -0.0049969800000000 ] - [ 0.0002153700000000, -0.0006312500000000, -0.0020475100000000 ] - [ 0.0002153700000000, 0.0006312500000000, -0.0020475100000000 ] - [ -0.0002417800000000, -0.0000544300000000, -0.0049969800000000 ] - [ 0.0005223400000000, 0.0000000000000000, 0.0023185000000000 ] - [ -0.0006170300000000, 0.0005274400000000, 0.0009088200000000 ] - [ -0.0004249800000000, 0.0000000000000000, 0.0001697400000000 ] - [ -0.0006170300000000, -0.0005274400000000, 0.0009088200000000 ] - [ 0.0000955700000000, 0.0002608300000000, -0.0011044000000000 ] - [ 0.0002603200000000, 0.0002871000000000, -0.0003822500000000 ] - [ 0.0002603200000000, -0.0002871000000000, -0.0003822500000000 ] - [ 0.0000955700000000, -0.0002608300000000, -0.0011044000000000 ] - [ -0.0003273100000000, 0.0000000000000000, -0.0037446600000000 ] - [ 0.0005315200000000, 0.0009044700000000, -0.0033795700000000 ] - [ 0.0007852100000000, 0.0000000000000000, -0.0031547400000000 ] - [ 0.0005315200000000, -0.0009044700000000, -0.0033795700000000 ] - [ -0.0000183600000000, 0.0015721600000000, 0.0016098900000000 ] - [ -0.0007748100000000, 0.0004215000000000, 0.0028631600000000 ] - [ -0.0007748100000000, -0.0004215000000000, 0.0028631600000000 ] - [ -0.0000183600000000, -0.0015721600000000, 0.0016098900000000 ] - [ -0.0045286200000000, 0.0000000000000000, -0.0114380600000000 ] - [ -0.0000635400000000, -0.0069522000000000, -0.0036079900000000 ] - [ 0.0007656700000000, 0.0000000000000000, 0.0029911900000000 ] - [ -0.0000635400000000, 0.0069522000000000, -0.0036079900000000 ] - [ 0.0043623900000000, -0.0038003000000000, -0.0073532000000000 ] - [ -0.0001380200000000, -0.0005305400000000, -0.0028423600000000 ] - [ -0.0001380200000000, 0.0005305400000000, -0.0028423600000000 ] - [ 0.0043623900000000, 0.0038003000000000, -0.0073532000000000 ] - [ -0.0061623200000000, 0.0063816500000000, 0.0028007700000000 ] - [ -0.0004193300000000, 0.0009502700000000, 0.0014903700000000 ] - [ -0.0004193300000000, -0.0009502700000000, 0.0014903700000000 ] - [ -0.0061623200000000, -0.0063816500000000, 0.0028007700000000 ] - [ 0.0013868500000000, 0.0000000000000000, -0.0029887700000000 ] - [ 0.0007644900000000, 0.0011302600000000, -0.0022699100000000 ] - [ 0.0002320500000000, 0.0000000000000000, -0.0014241500000000 ] - [ 0.0007644900000000, -0.0011302600000000, -0.0022699100000000 ] - [ -0.0046034500000000, -0.0002706900000000, 0.0032561300000000 ] - [ -0.0003904300000000, -0.0002643200000000, 0.0004028600000000 ] - [ -0.0003904300000000, 0.0002643200000000, 0.0004028600000000 ] - [ -0.0046034500000000, 0.0002706900000000, 0.0032561300000000 ] - [ 0.0011444900000000, 0.0000000000000000, -0.0012783500000000 ] - [ 0.0006933200000000, -0.0002568500000000, -0.0006516900000000 ] - [ 0.0001275900000000, 0.0000000000000000, 0.0000408400000000 ] - [ 0.0006933200000000, 0.0002568500000000, -0.0006516900000000 ] - [ 0.0013904100000000, 0.0006649200000000, 0.0011561100000000 ] - [ 0.0001864900000000, 0.0004416100000000, -0.0010863300000000 ] - [ 0.0001864900000000, -0.0004416100000000, -0.0010863300000000 ] - [ 0.0013904100000000, -0.0006649200000000, 0.0011561100000000 ] - [ -0.0026719200000000, 0.0000000000000000, -0.0050517600000000 ] - [ -0.0005537500000000, 0.0004784200000000, -0.0000869800000000 ] - [ 0.0002121700000000, 0.0000000000000000, 0.0014597400000000 ] - [ -0.0005537500000000, -0.0004784200000000, -0.0000869800000000 ] - [ 0.0007840100000000, -0.0011775300000000, 0.0043375400000000 ] - [ -0.0004722100000000, -0.0003797900000000, 0.0028689600000000 ] - [ -0.0004722100000000, 0.0003797900000000, 0.0028689600000000 ] - [ 0.0007840100000000, 0.0011775300000000, 0.0043375400000000 ] - [ -0.0052122400000000, 0.0000000000000000, -0.0058875200000000 ] - [ -0.0006015800000000, -0.0018015100000000, -0.0039625100000000 ] - [ 0.0005193500000000, 0.0000000000000000, -0.0027036400000000 ] - [ -0.0006015800000000, 0.0018015100000000, -0.0039625100000000 ] - [ -0.0174383900000000, 0.0000000000000000, -0.0201656200000000 ] - [ -0.0024887700000000, -0.0061827800000000, -0.0032003700000000 ] - [ -0.0034114800000000, 0.0000000000000000, -0.0017004300000000 ] - [ -0.0024887700000000, 0.0061827800000000, -0.0032003700000000 ] - [ 0.0016866200000000, -0.0033065700000000, 0.0073540100000000 ] - [ 0.0031388500000000, -0.0011462100000000, 0.0023456400000000 ] - [ 0.0031388500000000, 0.0011462100000000, 0.0023456400000000 ] - [ 0.0016866200000000, 0.0033065700000000, 0.0073540100000000 ] - [ -0.0013719400000000, 0.0000000000000000, -0.0011941000000000 ] - [ -0.0022481900000000, 0.0011370900000000, -0.0002567800000000 ] - [ -0.0031064000000000, 0.0000000000000000, 0.0002788900000000 ] - [ -0.0022481900000000, -0.0011370900000000, -0.0002567800000000 ] - [ 0.0029595500000000, 0.0003186300000000, 0.0006083000000000 ] - [ 0.0034068800000000, 0.0003322600000000, -0.0003277400000000 ] - [ 0.0034068800000000, -0.0003322600000000, -0.0003277400000000 ] - [ 0.0029595500000000, -0.0003186300000000, 0.0006083000000000 ] - [ 0.0031641900000000, -0.0009695700000000, 0.0028809700000000 ] - [ 0.0012568000000000, -0.0006595400000000, 0.0029438300000000 ] - [ 0.0012568000000000, 0.0006595400000000, 0.0029438300000000 ] - [ 0.0031641900000000, 0.0009695700000000, 0.0028809700000000 ] - [ -0.0014379100000000, 0.0000000000000000, -0.0010765500000000 ] - [ -0.0011930300000000, -0.0009633500000000, -0.0020745300000000 ] - [ -0.0009397900000000, 0.0000000000000000, -0.0027585100000000 ] - [ -0.0011930300000000, 0.0009633500000000, -0.0020745300000000 ] - [ -0.0045677600000000, -0.0076259800000000, -0.0245486100000000 ] - [ 0.0008870600000000, 0.0020804400000000, -0.0049300300000000 ] - [ 0.0008870600000000, -0.0020804400000000, -0.0049300300000000 ] - [ -0.0045677600000000, 0.0076259800000000, -0.0245486100000000 ] - [ -0.0043874900000000, 0.0000000000000000, 0.0111696600000000 ] - [ -0.0027012100000000, 0.0017886400000000, 0.0066078200000000 ] - [ -0.0014601500000000, 0.0000000000000000, 0.0039154000000000 ] - [ -0.0027012100000000, -0.0017886400000000, 0.0066078200000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0091705200000000, 0.0000000000000000, -0.0028118400000000 ] - [ 0.0002604200000000, 0.0012595200000000, 0.0000257200000000 ] - [ -0.0016937700000000, 0.0000000000000000, -0.0004852300000000 ] - [ 0.0002604200000000, -0.0012595200000000, 0.0000257200000000 ] - [ 0.0046182800000000, 0.0006707400000000, 0.0006884000000000 ] - [ 0.0027877400000000, 0.0002383300000000, 0.0007923600000000 ] - [ 0.0027877400000000, -0.0002383300000000, 0.0007923600000000 ] - [ 0.0046182800000000, -0.0006707400000000, 0.0006884000000000 ] - [ -0.0025016600000000, 0.0000000000000000, 0.0008564400000000 ] - [ -0.0023404000000000, -0.0003968100000000, 0.0007989600000000 ] - [ -0.0022523100000000, 0.0000000000000000, 0.0005442400000000 ] - [ -0.0023404000000000, 0.0003968100000000, 0.0007989600000000 ] - [ 0.0013259300000000, -0.0002369300000000, -0.0005308400000000 ] - [ 0.0015182600000000, -0.0000152900000000, -0.0006415300000000 ] - [ 0.0015182600000000, 0.0000152900000000, -0.0006415300000000 ] - [ 0.0013259300000000, 0.0002369300000000, -0.0005308400000000 ] - [ 0.0011476300000000, 0.0000000000000000, 0.0016456700000000 ] - [ 0.0005621300000000, 0.0002562300000000, 0.0007891100000000 ] - [ -0.0000639900000000, 0.0000000000000000, 0.0005359700000000 ] - [ 0.0005621300000000, -0.0002562300000000, 0.0007891100000000 ] - [ 0.0024021600000000, -0.0001197100000000, -0.0013096300000000 ] - [ 0.0005557400000000, 0.0002027800000000, -0.0005472900000000 ] - [ 0.0005557400000000, -0.0002027800000000, -0.0005472900000000 ] - [ 0.0024021600000000, 0.0001197100000000, -0.0013096300000000 ] - [ -0.0018013700000000, 0.0000000000000000, -0.0059175100000000 ] - [ 0.0001970000000000, -0.0012151000000000, -0.0014093700000000 ] - [ -0.0004745300000000, 0.0000000000000000, -0.0005573800000000 ] - [ 0.0001970000000000, 0.0012151000000000, -0.0014093700000000 ] - [ -0.0028451700000000, -0.0054919900000000, 0.0056817900000000 ] - [ -0.0003529500000000, -0.0008613800000000, 0.0011819500000000 ] - [ -0.0003529500000000, 0.0008613800000000, 0.0011819500000000 ] - [ -0.0028451700000000, 0.0054919900000000, 0.0056817900000000 ] - [ -0.0759476600000000, 0.0000000000000000, -0.0038982300000000 ] - [ -0.0020786700000000, 0.0003088200000000, -0.0020063600000000 ] - [ 0.0002825700000000, 0.0000000000000000, -0.0027854000000000 ] - [ -0.0020786700000000, -0.0003088200000000, -0.0020063600000000 ] - [ 0.0070236100000000, -0.0107150800000000, -0.0006679200000000 ] - [ -0.0010409200000000, -0.0008175300000000, 0.0027776600000000 ] - [ -0.0010409200000000, 0.0008175300000000, 0.0027776600000000 ] - [ 0.0070236100000000, 0.0107150800000000, -0.0006679200000000 ] - [ 0.0015968800000000, 0.0000000000000000, 0.0032275500000000 ] - [ 0.0013738700000000, -0.0000947400000000, 0.0031058800000000 ] - [ 0.0010631800000000, 0.0000000000000000, 0.0030632300000000 ] - [ 0.0013738700000000, 0.0000947400000000, 0.0031058800000000 ] - [ -0.0005066800000000, 0.0001031900000000, -0.0032432200000000 ] - [ -0.0005450200000000, 0.0002236700000000, -0.0031966600000000 ] - [ -0.0005450200000000, -0.0002236700000000, -0.0031966600000000 ] - [ -0.0005066800000000, -0.0001031900000000, -0.0032432200000000 ] - [ 0.0002296400000000, 0.0045088600000000, 0.0053504400000000 ] - [ -0.0003281800000000, 0.0003872000000000, 0.0005815500000000 ] - [ -0.0003281800000000, -0.0003872000000000, 0.0005815500000000 ] - [ 0.0002296400000000, -0.0045088600000000, 0.0053504400000000 ] - [ 0.0161528200000000, 0.0000000000000000, 0.0012362300000000 ] - [ 0.0015241600000000, -0.0004866700000000, -0.0002627600000000 ] - [ 0.0005050300000000, 0.0000000000000000, -0.0006138100000000 ] - [ 0.0015241600000000, 0.0004866700000000, -0.0002627600000000 ] - [ 0.0003833500000000, -0.0002796500000000, -0.0011768600000000 ] - [ 0.0000845200000000, -0.0003035600000000, -0.0009561500000000 ] - [ 0.0000845200000000, 0.0003035600000000, -0.0009561500000000 ] - [ 0.0003833500000000, 0.0002796500000000, -0.0011768600000000 ] - [ -0.0013720000000000, 0.0000000000000000, -0.0015566900000000 ] - [ -0.0013084300000000, 0.0011906300000000, -0.0016371000000000 ] - [ -0.0001950400000000, 0.0000000000000000, 0.0005243500000000 ] - [ -0.0013084300000000, -0.0011906300000000, -0.0016371000000000 ] - [ -0.0015897500000000, 0.0007101900000000, -0.0033752300000000 ] - [ -0.0007639100000000, 0.0002240300000000, -0.0022394400000000 ] - [ -0.0007639100000000, -0.0002240300000000, -0.0022394400000000 ] - [ -0.0015897500000000, -0.0007101900000000, -0.0033752300000000 ] - [ 0.0015514700000000, 0.0000000000000000, 0.0012260600000000 ] - [ 0.0010183500000000, -0.0003787100000000, 0.0018524600000000 ] - [ 0.0006575200000000, 0.0000000000000000, 0.0021507900000000 ] - [ 0.0010183500000000, 0.0003787100000000, 0.0018524600000000 ] - [ 0.0060069700000000, 0.0012249300000000, 0.0015912500000000 ] - [ 0.0000173200000000, -0.0011665100000000, 0.0019557700000000 ] - [ 0.0000173200000000, 0.0011665100000000, 0.0019557700000000 ] - [ 0.0060069700000000, -0.0012249300000000, 0.0015912500000000 ] - [ -0.0030658100000000, 0.0000000000000000, 0.0005018200000000 ] - [ -0.0010397500000000, 0.0011579400000000, -0.0010932900000000 ] - [ 0.0001598300000000, 0.0000000000000000, -0.0020622900000000 ] - [ -0.0010397500000000, -0.0011579400000000, -0.0010932900000000 ] - [ -0.0144940400000000, 0.0000000000000000, -0.0080645800000000 ] - [ -0.0048787100000000, -0.0017822400000000, -0.0012325300000000 ] - [ -0.0035066000000000, 0.0000000000000000, -0.0010030600000000 ] - [ -0.0048787100000000, 0.0017822400000000, -0.0012325300000000 ] - [ -0.0029908800000000, 0.0001838500000000, 0.0018639000000000 ] - [ 0.0022557800000000, -0.0002534000000000, 0.0010927500000000 ] - [ 0.0022557800000000, 0.0002534000000000, 0.0010927500000000 ] - [ -0.0029908800000000, -0.0001838500000000, 0.0018639000000000 ] - [ -0.0033125600000000, 0.0000000000000000, 0.0021801600000000 ] - [ -0.0030726400000000, 0.0003706200000000, 0.0014481300000000 ] - [ -0.0030916100000000, 0.0000000000000000, 0.0011368200000000 ] - [ -0.0030726400000000, -0.0003706200000000, 0.0014481300000000 ] - [ 0.0059758300000000, 0.0001844300000000, -0.0018984500000000 ] - [ 0.0042525800000000, -0.0002721600000000, -0.0010195200000000 ] - [ 0.0042525800000000, 0.0002721600000000, -0.0010195200000000 ] - [ 0.0059758300000000, -0.0001844300000000, -0.0018984500000000 ] - [ 0.0152617700000000, 0.0001286200000000, 0.0036618300000000 ] - [ 0.0020269200000000, 0.0002024700000000, 0.0031682500000000 ] - [ 0.0020269200000000, -0.0002024700000000, 0.0031682500000000 ] - [ 0.0152617700000000, -0.0001286200000000, 0.0036618300000000 ] - [ 0.0164525000000000, 0.0000000000000000, 0.0014704600000000 ] - [ 0.0001444000000000, 0.0046899100000000, -0.0047322300000000 ] - [ -0.0009320100000000, 0.0000000000000000, -0.0035349600000000 ] - [ 0.0001444000000000, -0.0046899100000000, -0.0047322300000000 ] - [ -0.0000534500000000, -0.0001465800000000, -0.0035366800000000 ] - [ 0.0005221200000000, -0.0000631900000000, -0.0033068400000000 ] - [ 0.0005221200000000, 0.0000631900000000, -0.0033068400000000 ] - [ -0.0000534500000000, 0.0001465800000000, -0.0035366800000000 ] - [ -0.0021419100000000, 0.0000000000000000, 0.0044891400000000 ] - [ -0.0019490600000000, -0.0005688300000000, 0.0041411700000000 ] - [ -0.0011816500000000, 0.0000000000000000, 0.0034432400000000 ] - [ -0.0019490600000000, 0.0005688300000000, 0.0041411700000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0129994500000000, 0.0000000000000000, 0.0016520200000000 ] - [ -0.0041943900000000, -0.0012496700000000, -0.0011530300000000 ] - [ -0.0022321900000000, 0.0000000000000000, -0.0006416200000000 ] - [ -0.0041943900000000, 0.0012496700000000, -0.0011530300000000 ] - [ -0.0006976000000000, -0.0006617500000000, 0.0004521300000000 ] - [ 0.0011335300000000, -0.0002370800000000, 0.0003385500000000 ] - [ 0.0011335300000000, 0.0002370800000000, 0.0003385500000000 ] - [ -0.0006976000000000, 0.0006617500000000, 0.0004521300000000 ] - [ -0.0014196700000000, 0.0000000000000000, 0.0002564500000000 ] - [ -0.0015819200000000, 0.0003999100000000, 0.0003197400000000 ] - [ -0.0016699300000000, 0.0000000000000000, 0.0005802400000000 ] - [ -0.0015819200000000, -0.0003999100000000, 0.0003197400000000 ] - [ 0.0025944600000000, 0.0002367900000000, -0.0006104600000000 ] - [ 0.0024028400000000, 0.0000128300000000, -0.0004943400000000 ] - [ 0.0024028400000000, -0.0000128300000000, -0.0004943400000000 ] - [ 0.0025944600000000, -0.0002367900000000, -0.0006104600000000 ] - [ -0.0016340800000000, 0.0000000000000000, -0.0005944800000000 ] - [ -0.0010515100000000, -0.0002548200000000, 0.0002518300000000 ] - [ -0.0004237600000000, 0.0000000000000000, 0.0005036100000000 ] - [ -0.0010515100000000, 0.0002548200000000, 0.0002518300000000 ] - [ -0.0019267800000000, 0.0001263600000000, 0.0002622600000000 ] - [ -0.0000702500000000, -0.0002005400000000, -0.0004935700000000 ] - [ -0.0000702500000000, 0.0002005400000000, -0.0004935700000000 ] - [ -0.0019267800000000, -0.0001263600000000, 0.0002622600000000 ] - [ 0.0013601300000000, 0.0000000000000000, 0.0048346600000000 ] - [ -0.0006503600000000, 0.0011323300000000, 0.0003166600000000 ] - [ -0.0000098400000000, 0.0000000000000000, -0.0004858400000000 ] - [ -0.0006503600000000, -0.0011323300000000, 0.0003166600000000 ] - [ 0.0033792300000000, 0.0055340700000000, -0.0046634600000000 ] - [ 0.0008417700000000, 0.0008663000000000, -0.0001426300000000 ] - [ 0.0008417700000000, -0.0008663000000000, -0.0001426300000000 ] - [ 0.0033792300000000, -0.0055340700000000, -0.0046634600000000 ] - [ 0.0791685800000000, 0.0000000000000000, -0.0008683200000000 ] - [ 0.0036816700000000, -0.0003451800000000, -0.0040540900000000 ] - [ 0.0013197100000000, 0.0000000000000000, -0.0032900100000000 ] - [ 0.0036816700000000, 0.0003451800000000, -0.0040540900000000 ] - [ -0.0086834600000000, 0.0108516500000000, 0.0068113000000000 ] - [ -0.0005548500000000, 0.0008206200000000, 0.0033136000000000 ] - [ -0.0005548500000000, -0.0008206200000000, 0.0033136000000000 ] - [ -0.0086834600000000, -0.0108516500000000, 0.0068113000000000 ] - [ 0.0000049300000000, 0.0000000000000000, 0.0028533100000000 ] - [ 0.0002283700000000, 0.0000974600000000, 0.0029759000000000 ] - [ 0.0005390900000000, 0.0000000000000000, 0.0030202900000000 ] - [ 0.0002283700000000, -0.0000974600000000, 0.0029759000000000 ] - [ -0.0010997000000000, -0.0001023700000000, -0.0028466300000000 ] - [ -0.0010591000000000, -0.0002225000000000, -0.0028921500000000 ] - [ -0.0010591000000000, 0.0002225000000000, -0.0028921500000000 ] - [ -0.0010997000000000, 0.0001023700000000, -0.0028466300000000 ] - [ -0.0003189200000000, -0.0044880700000000, -0.0041688500000000 ] - [ 0.0002646800000000, -0.0003879300000000, 0.0005750800000000 ] - [ 0.0002646800000000, 0.0003879300000000, 0.0005750800000000 ] - [ -0.0003189200000000, 0.0044880700000000, -0.0041688500000000 ] - [ -0.0162541800000000, 0.0000000000000000, -0.0024010200000000 ] - [ -0.0014633100000000, 0.0005000800000000, -0.0008981400000000 ] - [ -0.0004472600000000, 0.0000000000000000, -0.0005418600000000 ] - [ -0.0014633100000000, -0.0005000800000000, -0.0008981400000000 ] - [ -0.0004308100000000, 0.0002801600000000, 0.0000204200000000 ] - [ -0.0001344700000000, 0.0003027000000000, -0.0002008700000000 ] - [ -0.0001344700000000, -0.0003027000000000, -0.0002008700000000 ] - [ -0.0004308100000000, -0.0002801600000000, 0.0000204200000000 ] - [ 0.0014257400000000, 0.0000000000000000, 0.0027162700000000 ] - [ 0.0013618000000000, -0.0011823000000000, 0.0027812200000000 ] - [ 0.0002508900000000, 0.0000000000000000, 0.0006319300000000 ] - [ 0.0013618000000000, 0.0011823000000000, 0.0027812200000000 ] - [ 0.0006104600000000, -0.0007199700000000, -0.0008416300000000 ] - [ -0.0002189900000000, -0.0002264500000000, -0.0019925300000000 ] - [ -0.0002189900000000, 0.0002264500000000, -0.0019925300000000 ] - [ 0.0006104600000000, 0.0007199700000000, -0.0008416300000000 ] - [ -0.0005579900000000, 0.0000000000000000, 0.0030166900000000 ] - [ -0.0000278600000000, 0.0003795700000000, 0.0023900900000000 ] - [ 0.0003274700000000, 0.0000000000000000, 0.0020870700000000 ] - [ -0.0000278600000000, -0.0003795700000000, 0.0023900900000000 ] - [ -0.0068738900000000, -0.0010890400000000, 0.0025181900000000 ] - [ -0.0009936800000000, 0.0011630900000000, 0.0022718800000000 ] - [ -0.0009936800000000, -0.0011630900000000, 0.0022718800000000 ] - [ -0.0068738900000000, 0.0010890400000000, 0.0025181900000000 ] - [ 0.0040418600000000, 0.0000000000000000, -0.0047606200000000 ] - [ 0.0020137500000000, -0.0011659200000000, -0.0031519700000000 ] - [ 0.0008178900000000, 0.0000000000000000, -0.0021741300000000 ] - [ 0.0020137500000000, 0.0011659200000000, -0.0031519700000000 ] - [ 0.0077893200000000, 0.0000000000000000, 0.0061456000000000 ] - [ -0.0017710400000000, 0.0017783100000000, -0.0006155000000000 ] - [ -0.0031508400000000, 0.0000000000000000, -0.0008416400000000 ] - [ -0.0017710400000000, -0.0017783100000000, -0.0006155000000000 ] - [ 0.0096588100000000, -0.0002275800000000, -0.0000217300000000 ] - [ 0.0044074000000000, 0.0002463600000000, 0.0007463000000000 ] - [ 0.0044074000000000, -0.0002463600000000, 0.0007463000000000 ] - [ 0.0096588100000000, 0.0002275800000000, -0.0000217300000000 ] - [ -0.0033583900000000, 0.0000000000000000, -0.0003107300000000 ] - [ -0.0035985300000000, -0.0003711200000000, 0.0004186700000000 ] - [ -0.0035737200000000, 0.0000000000000000, 0.0007122200000000 ] - [ -0.0035985300000000, 0.0003711200000000, 0.0004186700000000 ] - [ 0.0006835400000000, -0.0001834700000000, 0.0000731900000000 ] - [ 0.0024100300000000, 0.0002687000000000, -0.0008165200000000 ] - [ 0.0024100300000000, -0.0002687000000000, -0.0008165200000000 ] - [ 0.0006835400000000, 0.0001834700000000, 0.0000731900000000 ] - [ -0.0132044500000000, -0.0000002300000000, 0.0031643900000000 ] - [ 0.0000477900000000, -0.0001798400000000, 0.0035948900000000 ] - [ 0.0000477900000000, 0.0001798400000000, 0.0035948900000000 ] - [ -0.0132044500000000, 0.0000002300000000, 0.0031643900000000 ] - [ -0.0201917400000000, 0.0000000000000000, -0.0093426000000000 ] - [ -0.0022433700000000, -0.0047120200000000, -0.0020479500000000 ] - [ -0.0011457900000000, 0.0000000000000000, -0.0032447100000000 ] - [ -0.0022433700000000, 0.0047120200000000, -0.0020479500000000 ] - [ 0.0021243600000000, 0.0001435300000000, -0.0032361200000000 ] - [ 0.0015493000000000, 0.0000612200000000, -0.0034652500000000 ] - [ 0.0015493000000000, -0.0000612200000000, -0.0034652500000000 ] - [ 0.0021243600000000, -0.0001435300000000, -0.0032361200000000 ] - [ 0.0000742800000000, 0.0000000000000000, 0.0022957100000000 ] - [ -0.0001249000000000, 0.0005643300000000, 0.0026402900000000 ] - [ -0.0008903300000000, 0.0000000000000000, 0.0033332100000000 ] - [ -0.0001249000000000, -0.0005643300000000, 0.0026402900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0019789100000000, -0.0047562600000000, -0.0005564500000000 ] - [ 0.0003025500000000, 0.0014922200000000, -0.0000183300000000 ] - [ -0.0019598100000000, 0.0017127300000000, -0.0005634900000000 ] - [ -0.0042183700000000, 0.0015015400000000, -0.0011111000000000 ] - [ 0.0015898200000000, -0.0015893200000000, 0.0008214200000000 ] - [ 0.0020141000000000, 0.0015881300000000, 0.0006148500000000 ] - [ 0.0019110700000000, 0.0015908800000000, 0.0005106600000000 ] - [ 0.0023347400000000, -0.0015814300000000, 0.0002979600000000 ] - [ -0.0019639200000000, -0.0018247300000000, 0.0005663700000000 ] - [ -0.0019646600000000, 0.0002804400000000, 0.0008192600000000 ] - [ -0.0019628600000000, 0.0014388500000000, 0.0005645600000000 ] - [ -0.0019614900000000, 0.0002854600000000, 0.0003147100000000 ] - [ 0.0018283700000000, -0.0012968500000000, -0.0005093800000000 ] - [ 0.0018865900000000, 0.0013774800000000, -0.0001042200000000 ] - [ 0.0020387200000000, 0.0013775200000000, -0.0010173300000000 ] - [ 0.0020966300000000, -0.0012924900000000, -0.0006102500000000 ] - [ -0.0002429800000000, -0.0013475500000000, 0.0005177200000000 ] - [ 0.0002859400000000, 0.0002011800000000, 0.0014238600000000 ] - [ -0.0002419800000000, 0.0009929500000000, 0.0005220800000000 ] - [ -0.0007697600000000, 0.0002033000000000, -0.0003813500000000 ] - [ 0.0021248000000000, -0.0011312700000000, -0.0020944600000000 ] - [ 0.0003846200000000, 0.0008873000000000, -0.0009425300000000 ] - [ 0.0001033200000000, 0.0008889500000000, -0.0001004700000000 ] - [ -0.0016219800000000, -0.0011235100000000, 0.0010544900000000 ] - [ -0.0002406000000000, -0.0103610700000000, -0.0005396100000000 ] - [ -0.0040460700000000, 0.0112130100000000, 0.0064392400000000 ] - [ -0.0002445500000000, 0.0034773300000000, -0.0005175900000000 ] - [ 0.0035337600000000, 0.0111371600000000, -0.0074436500000000 ] - [ -0.0031337500000000, -0.0008884700000000, -0.0032861200000000 ] - [ 0.0000035100000000, 0.0018923300000000, -0.0000105500000000 ] - [ 0.0004780100000000, 0.0018969000000000, 0.0010505900000000 ] - [ 0.0035994700000000, -0.0008398500000000, 0.0043348800000000 ] - [ 0.0008378800000000, -0.0745145300000000, -0.0036676100000000 ] - [ 0.0004757900000000, 0.0076867400000000, -0.0040572500000000 ] - [ 0.0008017100000000, 0.0033124000000000, -0.0030451300000000 ] - [ 0.0011291000000000, 0.0076107100000000, -0.0020468600000000 ] - [ -0.0116183000000000, 0.0018068200000000, 0.0032342600000000 ] - [ -0.0016256400000000, 0.0021441600000000, 0.0028666400000000 ] - [ 0.0000129500000000, 0.0021469800000000, 0.0032140700000000 ] - [ 0.0099482500000000, 0.0018568900000000, 0.0028326900000000 ] - [ 0.0008038000000000, -0.0012595900000000, 0.0030448200000000 ] - [ 0.0008996700000000, 0.0001092900000000, 0.0027801400000000 ] - [ 0.0008026400000000, 0.0010293000000000, 0.0030433800000000 ] - [ 0.0007071300000000, 0.0001129000000000, 0.0033078100000000 ] - [ -0.0006996800000000, -0.0010178200000000, -0.0029364600000000 ] - [ -0.0005787400000000, 0.0010287300000000, -0.0029522200000000 ] - [ -0.0010248400000000, 0.0010301100000000, -0.0031317500000000 ] - [ -0.0009048700000000, -0.0010158800000000, -0.0031475400000000 ] - [ 0.0062648800000000, 0.0002644200000000, 0.0053014800000000 ] - [ 0.0008042600000000, 0.0017296200000000, 0.0009860700000000 ] - [ -0.0008520200000000, 0.0017299400000000, 0.0001720700000000 ] - [ -0.0062888900000000, 0.0002951600000000, -0.0041392600000000 ] - [ 0.0000930400000000, -0.0014675700000000, -0.0005690300000000 ] - [ -0.0011294200000000, 0.0004197300000000, -0.0011819300000000 ] - [ 0.0000265700000000, 0.0014924200000000, -0.0005783600000000 ] - [ 0.0011812900000000, 0.0004308600000000, 0.0000269200000000 ] - [ -0.0003183200000000, -0.0012043200000000, -0.0003093400000000 ] - [ -0.0003719100000000, 0.0012750600000000, -0.0000532500000000 ] - [ 0.0003129000000000, 0.0012756000000000, -0.0011001500000000 ] - [ 0.0002601400000000, -0.0012004800000000, -0.0008448500000000 ] - [ 0.0000243300000000, -0.0034975600000000, 0.0005793100000000 ] - [ -0.0005316800000000, 0.0014274800000000, -0.0016987900000000 ] - [ 0.0000271500000000, 0.0015531200000000, 0.0005762200000000 ] - [ 0.0005841300000000, 0.0014277200000000, 0.0028519700000000 ] - [ -0.0001472900000000, 0.0008016300000000, -0.0015792700000000 ] - [ -0.0003269300000000, -0.0008005600000000, -0.0019212800000000 ] - [ -0.0006541600000000, -0.0008034100000000, -0.0023136000000000 ] - [ -0.0008374700000000, 0.0007933000000000, -0.0026677700000000 ] - [ 0.0004899900000000, 0.0023337700000000, 0.0021168300000000 ] - [ -0.0003179500000000, -0.0004606500000000, 0.0007852500000000 ] - [ 0.0004893300000000, -0.0014209200000000, 0.0021159000000000 ] - [ 0.0012937800000000, -0.0004611600000000, 0.0034428900000000 ] - [ -0.0015455100000000, 0.0078562900000000, 0.0012855100000000 ] - [ -0.0011835100000000, -0.0027613800000000, 0.0028337600000000 ] - [ 0.0001939300000000, -0.0027578400000000, 0.0014078900000000 ] - [ 0.0007315000000000, 0.0076392800000000, 0.0027397400000000 ] - [ 0.0004882100000000, 0.0031716700000000, -0.0021105600000000 ] - [ 0.0022712900000000, -0.0006866000000000, -0.0028875300000000 ] - [ 0.0004925300000000, -0.0016790000000000, -0.0021167400000000 ] - [ -0.0012837800000000, -0.0006904700000000, -0.0013418700000000 ] - [ -0.0033033700000000, 0.0073141000000000, -0.0008954400000000 ] - [ -0.0055776700000000, -0.0019061400000000, -0.0014393700000000 ] - [ -0.0033325100000000, -0.0026404700000000, -0.0009192700000000 ] - [ -0.0010926700000000, -0.0019120700000000, -0.0003998200000000 ] - [ 0.0028251600000000, 0.0022307800000000, 0.0009791800000000 ] - [ 0.0030466900000000, -0.0021813400000000, 0.0012457500000000 ] - [ 0.0036107600000000, -0.0021875200000000, 0.0005949400000000 ] - [ 0.0038211500000000, 0.0021918900000000, 0.0008643100000000 ] - [ -0.0033284500000000, 0.0021653500000000, 0.0009176500000000 ] - [ -0.0022655300000000, 0.0001717500000000, -0.0020907500000000 ] - [ -0.0033285300000000, -0.0023495200000000, 0.0009164300000000 ] - [ -0.0043885200000000, 0.0001682800000000, 0.0039141900000000 ] - [ 0.0034917600000000, 0.0019418500000000, 0.0014914800000000 ] - [ 0.0036537400000000, -0.0018890400000000, -0.0005142900000000 ] - [ 0.0030077700000000, -0.0018925100000000, -0.0013254000000000 ] - [ 0.0031766900000000, 0.0019351500000000, -0.0033454200000000 ] - [ 0.0021607900000000, 0.0102236200000000, 0.0026426500000000 ] - [ 0.0008411500000000, -0.0066833200000000, 0.0032711600000000 ] - [ 0.0012354100000000, -0.0066605500000000, 0.0034976900000000 ] - [ -0.0002711700000000, 0.0094522000000000, 0.0049278200000000 ] - [ -0.0010697600000000, 0.0180347600000000, -0.0033820000000000 ] - [ 0.0020763800000000, -0.0038424200000000, -0.0007709200000000 ] - [ -0.0010332000000000, -0.0032522500000000, -0.0033845400000000 ] - [ -0.0041214300000000, -0.0038641200000000, -0.0059851900000000 ] - [ 0.0009014200000000, 0.0012485800000000, -0.0037071100000000 ] - [ 0.0011001400000000, -0.0012464500000000, -0.0036745000000000 ] - [ 0.0009730700000000, -0.0012488100000000, -0.0031018500000000 ] - [ 0.0011708400000000, 0.0012447600000000, -0.0030685600000000 ] - [ -0.0010381200000000, 0.0030343000000000, 0.0033851200000000 ] - [ -0.0018617300000000, -0.0006426000000000, 0.0044917700000000 ] - [ -0.0010372000000000, -0.0018075600000000, 0.0033874900000000 ] - [ -0.0002146600000000, -0.0006458700000000, 0.0022838600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0045794400000000, 0.0000000000000000, -0.0040483600000000 ] - [ -0.0037736600000000, -0.0021827900000000, -0.0033013800000000 ] - [ -0.0019576100000000, 0.0000000000000000, -0.0011102400000000 ] - [ -0.0037736600000000, 0.0021827900000000, -0.0033013800000000 ] - [ 0.0022622900000000, 0.0003138600000000, -0.0013895100000000 ] - [ 0.0020128300000000, 0.0002377600000000, -0.0002963800000000 ] - [ 0.0020128300000000, -0.0002377600000000, -0.0002963800000000 ] - [ 0.0022622900000000, -0.0003138600000000, -0.0013895100000000 ] - [ -0.0013798100000000, 0.0000000000000000, 0.0039117300000000 ] - [ -0.0016551200000000, -0.0008348000000000, 0.0026160500000000 ] - [ -0.0018370900000000, 0.0000000000000000, 0.0012391500000000 ] - [ -0.0016551200000000, 0.0008348000000000, 0.0026160500000000 ] - [ 0.0022226200000000, 0.0004763100000000, 0.0023818800000000 ] - [ 0.0020458800000000, 0.0004718400000000, 0.0007197600000000 ] - [ 0.0020458800000000, -0.0004718400000000, 0.0007197600000000 ] - [ 0.0022226200000000, -0.0004763100000000, 0.0023818800000000 ] - [ 0.0003422700000000, 0.0000000000000000, 0.0012187200000000 ] - [ 0.0001096200000000, 0.0002601900000000, 0.0008575800000000 ] - [ -0.0001895600000000, 0.0000000000000000, 0.0006326900000000 ] - [ 0.0001096200000000, -0.0002601900000000, 0.0008575800000000 ] - [ -0.0009244800000000, -0.0003964300000000, 0.0009185800000000 ] - [ 0.0001543100000000, -0.0003985600000000, -0.0003395200000000 ] - [ 0.0001543100000000, 0.0003985600000000, -0.0003395200000000 ] - [ -0.0009244800000000, 0.0003964300000000, 0.0009185800000000 ] - [ -0.0068171700000000, 0.0000000000000000, 0.0141452500000000 ] - [ -0.0038797900000000, 0.0094760000000000, 0.0061453800000000 ] - [ -0.0003122400000000, 0.0000000000000000, -0.0004736000000000 ] - [ -0.0038797900000000, -0.0094760000000000, 0.0061453800000000 ] - [ 0.0035491700000000, -0.0056776700000000, 0.0048213700000000 ] - [ 0.0003146600000000, -0.0004299100000000, 0.0003197500000000 ] - [ 0.0003146600000000, 0.0004299100000000, 0.0003197500000000 ] - [ 0.0035491700000000, 0.0056776700000000, 0.0048213700000000 ] - [ -0.0003815400000000, 0.0000000000000000, -0.0818089400000000 ] - [ 0.0018264100000000, 0.0010011700000000, -0.0082779400000000 ] - [ 0.0010550500000000, 0.0000000000000000, -0.0043615500000000 ] - [ 0.0018264100000000, -0.0010011700000000, -0.0082779400000000 ] - [ -0.0045148400000000, 0.0001719300000000, -0.0036648000000000 ] - [ -0.0010718400000000, -0.0001749900000000, 0.0018675200000000 ] - [ -0.0010718400000000, 0.0001749900000000, 0.0018675200000000 ] - [ -0.0045148400000000, -0.0001719300000000, -0.0036648000000000 ] - [ 0.0006166500000000, 0.0000000000000000, 0.0046304200000000 ] - [ 0.0007386900000000, -0.0002634100000000, 0.0040464900000000 ] - [ 0.0007823500000000, 0.0000000000000000, 0.0035453000000000 ] - [ 0.0007386900000000, 0.0002634100000000, 0.0040464900000000 ] - [ -0.0006044300000000, -0.0001043300000000, -0.0012902100000000 ] - [ -0.0006511300000000, -0.0000894500000000, -0.0021355200000000 ] - [ -0.0006511300000000, 0.0000894500000000, -0.0021355200000000 ] - [ -0.0006044300000000, 0.0001043300000000, -0.0012902100000000 ] - [ 0.0063634100000000, 0.0043467500000000, 0.0033635700000000 ] - [ 0.0004363000000000, 0.0004925500000000, 0.0003199200000000 ] - [ 0.0004363000000000, -0.0004925500000000, 0.0003199200000000 ] - [ 0.0063634100000000, -0.0043467500000000, 0.0033635700000000 ] - [ 0.0098114000000000, 0.0000000000000000, 0.0010722800000000 ] - [ -0.0002687400000000, -0.0008202100000000, -0.0009729100000000 ] - [ -0.0003380900000000, 0.0000000000000000, -0.0006834400000000 ] - [ -0.0002687400000000, 0.0008202100000000, -0.0009729100000000 ] - [ -0.0011123200000000, 0.0003828100000000, 0.0002102100000000 ] - [ -0.0006207300000000, 0.0003731300000000, -0.0001406400000000 ] - [ -0.0006207300000000, -0.0003731300000000, -0.0001406400000000 ] - [ -0.0011123200000000, -0.0003828100000000, 0.0002102100000000 ] - [ -0.0002815600000000, 0.0000000000000000, 0.0043531900000000 ] - [ 0.0004012400000000, -0.0016757100000000, 0.0028145500000000 ] - [ -0.0000189300000000, 0.0000000000000000, 0.0007730400000000 ] - [ 0.0004012400000000, 0.0016757100000000, 0.0028145500000000 ] - [ -0.0009827400000000, 0.0007010800000000, -0.0038507800000000 ] - [ -0.0005122400000000, 0.0003441600000000, -0.0024693900000000 ] - [ -0.0005122400000000, -0.0003441600000000, -0.0024693900000000 ] - [ -0.0009827400000000, -0.0007010800000000, -0.0038507800000000 ] - [ -0.0012163200000000, 0.0000000000000000, -0.0014324900000000 ] - [ -0.0003897100000000, -0.0007369200000000, 0.0003865300000000 ] - [ 0.0001189700000000, 0.0000000000000000, 0.0017061300000000 ] - [ -0.0003897100000000, 0.0007369200000000, 0.0003865300000000 ] - [ 0.0000244300000000, -0.0018380500000000, 0.0091398500000000 ] - [ -0.0009613100000000, 0.0013873700000000, 0.0027821400000000 ] - [ -0.0009613100000000, -0.0013873700000000, 0.0027821400000000 ] - [ 0.0000244300000000, 0.0018380500000000, 0.0091398500000000 ] - [ 0.0030174500000000, 0.0000000000000000, -0.0010332700000000 ] - [ 0.0016728000000000, -0.0003905900000000, -0.0015360200000000 ] - [ 0.0007772800000000, 0.0000000000000000, -0.0018203300000000 ] - [ 0.0016728000000000, 0.0003905900000000, -0.0015360200000000 ] - [ -0.0106130800000000, 0.0000000000000000, 0.0020481900000000 ] - [ -0.0050652000000000, -0.0018814600000000, 0.0018180500000000 ] - [ -0.0036701400000000, 0.0000000000000000, -0.0002644400000000 ] - [ -0.0050652000000000, 0.0018814600000000, 0.0018180500000000 ] - [ 0.0040295900000000, 0.0022712800000000, 0.0031951400000000 ] - [ 0.0037997500000000, 0.0010051000000000, 0.0013909200000000 ] - [ 0.0037997500000000, -0.0010051000000000, 0.0013909200000000 ] - [ 0.0040295900000000, -0.0022712800000000, 0.0031951400000000 ] - [ -0.0019602200000000, 0.0000000000000000, -0.0052761800000000 ] - [ -0.0024395500000000, -0.0003889700000000, -0.0027464300000000 ] - [ -0.0031120300000000, 0.0000000000000000, -0.0000181700000000 ] - [ -0.0024395500000000, 0.0003889700000000, -0.0027464300000000 ] - [ 0.0027946300000000, 0.0009567900000000, -0.0064629800000000 ] - [ 0.0029139200000000, 0.0009551600000000, -0.0019899800000000 ] - [ 0.0029139200000000, -0.0009551600000000, -0.0019899800000000 ] - [ 0.0027946300000000, -0.0009567900000000, -0.0064629800000000 ] - [ 0.0026730400000000, -0.0059825600000000, 0.0166402200000000 ] - [ 0.0005739900000000, -0.0021170400000000, 0.0056118700000000 ] - [ 0.0005739900000000, 0.0021170400000000, 0.0056118700000000 ] - [ 0.0026730400000000, 0.0059825600000000, 0.0166402200000000 ] - [ 0.0000333900000000, 0.0000000000000000, 0.0143831100000000 ] - [ -0.0015810500000000, 0.0025639400000000, -0.0000122900000000 ] - [ -0.0007883800000000, 0.0000000000000000, -0.0025911500000000 ] - [ -0.0015810500000000, -0.0025639400000000, -0.0000122900000000 ] - [ 0.0012253300000000, -0.0000614400000000, -0.0049392900000000 ] - [ 0.0012479800000000, -0.0000756100000000, -0.0041025700000000 ] - [ 0.0012479800000000, 0.0000756100000000, -0.0041025700000000 ] - [ 0.0012253300000000, 0.0000614400000000, -0.0049392900000000 ] - [ -0.0000881500000000, 0.0000000000000000, 0.0004551200000000 ] - [ -0.0004034000000000, 0.0010847400000000, 0.0015574300000000 ] - [ -0.0009747300000000, 0.0000000000000000, 0.0027953600000000 ] - [ -0.0004034000000000, -0.0010847400000000, 0.0015574300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0006200700000000, 0.0000000000000000, 0.0029357800000000 ] - [ -0.0001401300000000, 0.0021833500000000, 0.0021806000000000 ] - [ -0.0019669200000000, 0.0000000000000000, -0.0000189600000000 ] - [ -0.0001401300000000, -0.0021833500000000, 0.0021806000000000 ] - [ 0.0016672000000000, -0.0003173400000000, 0.0025154700000000 ] - [ 0.0019152600000000, -0.0002378100000000, 0.0014266800000000 ] - [ 0.0019152600000000, 0.0002378100000000, 0.0014266800000000 ] - [ 0.0016672000000000, 0.0003173400000000, 0.0025154700000000 ] - [ -0.0025460000000000, 0.0000000000000000, -0.0027702700000000 ] - [ -0.0022727600000000, 0.0008388900000000, -0.0014857900000000 ] - [ -0.0020894200000000, 0.0000000000000000, -0.0001087700000000 ] - [ -0.0022727600000000, -0.0008388900000000, -0.0014857900000000 ] - [ 0.0017057500000000, -0.0004697500000000, -0.0035075100000000 ] - [ 0.0018805500000000, -0.0004696400000000, -0.0018478800000000 ] - [ 0.0018805500000000, 0.0004696400000000, -0.0018478800000000 ] - [ 0.0017057500000000, 0.0004697500000000, -0.0035075100000000 ] - [ -0.0008269500000000, 0.0000000000000000, -0.0001846800000000 ] - [ -0.0005931000000000, -0.0002598200000000, 0.0001814100000000 ] - [ -0.0002953800000000, 0.0000000000000000, 0.0004077100000000 ] - [ -0.0005931000000000, 0.0002598200000000, 0.0001814100000000 ] - [ 0.0014121100000000, 0.0003954300000000, -0.0019539200000000 ] - [ 0.0003320300000000, 0.0003989700000000, -0.0007000600000000 ] - [ 0.0003320300000000, -0.0003989700000000, -0.0007000600000000 ] - [ 0.0014121100000000, -0.0003954300000000, -0.0019539200000000 ] - [ 0.0062233300000000, 0.0000000000000000, -0.0149828000000000 ] - [ 0.0033820300000000, -0.0094485300000000, -0.0071500600000000 ] - [ -0.0001714000000000, 0.0000000000000000, -0.0005703500000000 ] - [ 0.0033820300000000, 0.0094485300000000, -0.0071500600000000 ] - [ -0.0031000100000000, 0.0057089800000000, -0.0037891100000000 ] - [ 0.0001683800000000, 0.0004279700000000, 0.0007241200000000 ] - [ 0.0001683800000000, -0.0004279700000000, 0.0007241200000000 ] - [ -0.0031000100000000, -0.0057089800000000, -0.0037891100000000 ] - [ 0.0026318800000000, 0.0000000000000000, 0.0749934200000000 ] - [ -0.0002211700000000, -0.0010091300000000, 0.0021828900000000 ] - [ 0.0005508800000000, 0.0000000000000000, -0.0017231300000000 ] - [ -0.0002211700000000, 0.0010091300000000, 0.0021828900000000 ] - [ 0.0029636600000000, -0.0002292100000000, 0.0097235500000000 ] - [ -0.0005360100000000, 0.0001723700000000, 0.0042180100000000 ] - [ -0.0005360100000000, -0.0001723700000000, 0.0042180100000000 ] - [ 0.0029636600000000, 0.0002292100000000, 0.0097235500000000 ] - [ 0.0009909900000000, 0.0000000000000000, 0.0014550900000000 ] - [ 0.0008687100000000, 0.0002642900000000, 0.0020396000000000 ] - [ 0.0008251800000000, 0.0000000000000000, 0.0025406600000000 ] - [ 0.0008687100000000, -0.0002642900000000, 0.0020396000000000 ] - [ -0.0010011600000000, 0.0001068700000000, -0.0047943400000000 ] - [ -0.0009556500000000, 0.0000900100000000, -0.0039492800000000 ] - [ -0.0009556500000000, -0.0000900100000000, -0.0039492800000000 ] - [ -0.0010011600000000, -0.0001068700000000, -0.0047943400000000 ] - [ -0.0063907500000000, -0.0043342800000000, -0.0022158000000000 ] - [ -0.0004932200000000, -0.0004924800000000, 0.0008363500000000 ] - [ -0.0004932200000000, 0.0004924800000000, 0.0008363500000000 ] - [ -0.0063907500000000, 0.0043342800000000, -0.0022158000000000 ] - [ -0.0097511800000000, 0.0000000000000000, -0.0022439300000000 ] - [ 0.0003256400000000, 0.0008154400000000, -0.0001787800000000 ] - [ 0.0003958200000000, 0.0000000000000000, -0.0004729700000000 ] - [ 0.0003256400000000, -0.0008154400000000, -0.0001787800000000 ] - [ 0.0010472300000000, -0.0003773500000000, -0.0013700900000000 ] - [ 0.0005613400000000, -0.0003724600000000, -0.0010190200000000 ] - [ 0.0005613400000000, 0.0003724600000000, -0.0010190200000000 ] - [ 0.0010472300000000, 0.0003773500000000, -0.0013700900000000 ] - [ 0.0003475100000000, 0.0000000000000000, -0.0032067500000000 ] - [ -0.0003420600000000, 0.0016774000000000, -0.0016559000000000 ] - [ 0.0000763700000000, 0.0000000000000000, 0.0003850500000000 ] - [ -0.0003420600000000, -0.0016774000000000, -0.0016559000000000 ] - [ 0.0000052400000000, -0.0007008000000000, -0.0003876900000000 ] - [ -0.0004691400000000, -0.0003448900000000, -0.0017662100000000 ] - [ -0.0004691400000000, 0.0003448900000000, -0.0017662100000000 ] - [ 0.0000052400000000, 0.0007008000000000, -0.0003876900000000 ] - [ 0.0021825300000000, 0.0000000000000000, 0.0056598200000000 ] - [ 0.0013682500000000, 0.0007337200000000, 0.0038481100000000 ] - [ 0.0008625100000000, 0.0000000000000000, 0.0025298500000000 ] - [ 0.0013682500000000, -0.0007337200000000, 0.0038481100000000 ] - [ -0.0008730200000000, 0.0020500800000000, -0.0050775100000000 ] - [ -0.0000190500000000, -0.0013922400000000, 0.0014493200000000 ] - [ -0.0000190500000000, 0.0013922400000000, 0.0014493200000000 ] - [ -0.0008730200000000, -0.0020500800000000, -0.0050775100000000 ] - [ -0.0020326300000000, 0.0000000000000000, -0.0031802300000000 ] - [ -0.0006925100000000, 0.0003950500000000, -0.0026889500000000 ] - [ 0.0002041600000000, 0.0000000000000000, -0.0024127500000000 ] - [ -0.0006925100000000, -0.0003950500000000, -0.0026889500000000 ] - [ 0.0039745600000000, 0.0000000000000000, -0.0038406300000000 ] - [ -0.0015985200000000, 0.0018850000000000, -0.0036541400000000 ] - [ -0.0029919700000000, 0.0000000000000000, -0.0015716700000000 ] - [ -0.0015985200000000, -0.0018850000000000, -0.0036541400000000 ] - [ 0.0026275700000000, -0.0022548200000000, -0.0013643900000000 ] - [ 0.0028583500000000, -0.0010036100000000, 0.0004459800000000 ] - [ 0.0028583500000000, 0.0010036100000000, 0.0004459800000000 ] - [ 0.0026275700000000, 0.0022548200000000, -0.0013643900000000 ] - [ -0.0046928000000000, 0.0000000000000000, 0.0070864400000000 ] - [ -0.0042190200000000, 0.0003816500000000, 0.0045843200000000 ] - [ -0.0035477600000000, 0.0000000000000000, 0.0018568500000000 ] - [ -0.0042190200000000, -0.0003816500000000, 0.0045843200000000 ] - [ 0.0038678500000000, -0.0009658800000000, 0.0046316700000000 ] - [ 0.0037470400000000, -0.0009583900000000, 0.0001516900000000 ] - [ 0.0037470400000000, 0.0009583900000000, 0.0001516900000000 ] - [ 0.0038678500000000, 0.0009658800000000, 0.0046316700000000 ] - [ -0.0007514700000000, 0.0066309700000000, -0.0093255200000000 ] - [ 0.0014991700000000, 0.0021174700000000, 0.0011678700000000 ] - [ 0.0014991700000000, -0.0021174700000000, 0.0011678700000000 ] - [ -0.0007514700000000, -0.0066309700000000, -0.0093255200000000 ] - [ -0.0026943800000000, 0.0000000000000000, -0.0213929700000000 ] - [ -0.0004872900000000, -0.0025509700000000, -0.0067817400000000 ] - [ -0.0012832300000000, 0.0000000000000000, -0.0041840800000000 ] - [ -0.0004872900000000, 0.0025509700000000, -0.0067817400000000 ] - [ 0.0008485700000000, 0.0000608600000000, -0.0018315200000000 ] - [ 0.0008238600000000, 0.0000749900000000, -0.0026698400000000 ] - [ 0.0008238600000000, -0.0000749900000000, -0.0026698400000000 ] - [ 0.0008485700000000, -0.0000608600000000, -0.0018315200000000 ] - [ -0.0019932900000000, 0.0000000000000000, 0.0063164200000000 ] - [ -0.0016720800000000, -0.0010862200000000, 0.0052171300000000 ] - [ -0.0010979100000000, 0.0000000000000000, 0.0039784300000000 ] - [ -0.0016720800000000, 0.0010862200000000, 0.0052171300000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0029543600000000, -0.0007067200000000, -0.0062264500000000 ] - [ -0.0029543600000000, 0.0007067200000000, -0.0062264500000000 ] - [ -0.0026242200000000, 0.0003763200000000, -0.0011767200000000 ] - [ -0.0026242200000000, -0.0003763200000000, -0.0011767200000000 ] - [ 0.0159668100000000, 0.0000000000000000, -0.0054783100000000 ] - [ 0.0085326100000000, 0.0068359200000000, -0.0013800700000000 ] - [ 0.0021073500000000, 0.0000000000000000, 0.0005065200000000 ] - [ 0.0085326100000000, -0.0068359200000000, -0.0013800700000000 ] - [ -0.0016289400000000, 0.0003329600000000, -0.0002329300000000 ] - [ -0.0016289400000000, -0.0003329600000000, -0.0002329300000000 ] - [ -0.0016821400000000, -0.0002383500000000, 0.0005348400000000 ] - [ -0.0016821400000000, 0.0002383500000000, 0.0005348400000000 ] - [ 0.0024231300000000, 0.0000000000000000, -0.0025812300000000 ] - [ 0.0018664000000000, -0.0008293800000000, -0.0011446200000000 ] - [ 0.0018246300000000, 0.0000000000000000, -0.0005651600000000 ] - [ 0.0018664000000000, 0.0008293800000000, -0.0011446200000000 ] - [ 0.0041892000000000, -0.0040787800000000, 0.0066464400000000 ] - [ 0.0041892000000000, 0.0040787800000000, 0.0066464400000000 ] - [ -0.0003569700000000, 0.0005728400000000, 0.0009118300000000 ] - [ -0.0003569700000000, -0.0005728400000000, 0.0009118300000000 ] - [ -0.0002737900000000, 0.0000000000000000, -0.0018801900000000 ] - [ -0.0000891900000000, 0.0002605500000000, -0.0012563400000000 ] - [ 0.0000592100000000, 0.0000000000000000, -0.0007254700000000 ] - [ -0.0000891900000000, -0.0002605500000000, -0.0012563400000000 ] - [ 0.0052073600000000, 0.0079733000000000, -0.0050475800000000 ] - [ 0.0052073600000000, -0.0079733000000000, -0.0050475800000000 ] - [ 0.0000403100000000, -0.0010092400000000, -0.0008803200000000 ] - [ 0.0000403100000000, 0.0010092400000000, -0.0008803200000000 ] - [ 0.0001790500000000, 0.0000000000000000, 0.0016325700000000 ] - [ 0.0002704900000000, -0.0011734200000000, 0.0011819100000000 ] - [ 0.0003123000000000, 0.0000000000000000, 0.0006187600000000 ] - [ 0.0002704900000000, 0.0011734200000000, 0.0011819100000000 ] - [ 0.0011066000000000, 0.0062569700000000, 0.0033171200000000 ] - [ 0.0011066000000000, -0.0062569700000000, 0.0033171200000000 ] - [ 0.0005095300000000, -0.0008256100000000, -0.0025789500000000 ] - [ 0.0005095300000000, 0.0008256100000000, -0.0025789500000000 ] - [ 0.0153007900000000, 0.0000000000000000, 0.0127542300000000 ] - [ 0.0006905700000000, -0.0011498000000000, 0.0027439100000000 ] - [ -0.0003275500000000, 0.0000000000000000, 0.0026760000000000 ] - [ 0.0006905700000000, 0.0011498000000000, 0.0027439100000000 ] - [ 0.0012076400000000, -0.0002893800000000, 0.0041218600000000 ] - [ 0.0012076400000000, 0.0002893800000000, 0.0041218600000000 ] - [ 0.0009112100000000, 0.0003424200000000, 0.0036336300000000 ] - [ 0.0009112100000000, -0.0003424200000000, 0.0036336300000000 ] - [ -0.0022109100000000, 0.0000000000000000, -0.0027382000000000 ] - [ -0.0021467900000000, -0.0005645300000000, -0.0034197000000000 ] - [ -0.0010268800000000, 0.0000000000000000, -0.0029954600000000 ] - [ -0.0021467900000000, 0.0005645300000000, -0.0034197000000000 ] - [ -0.1084913200000000, 0.0000000000000000, 0.0006977300000000 ] - [ -0.0048918000000000, 0.0017066000000000, 0.0016613300000000 ] - [ -0.0008928200000000, 0.0000000000000000, 0.0007859900000000 ] - [ -0.0048918000000000, -0.0017066000000000, 0.0016613300000000 ] - [ 0.0026661900000000, 0.0002931700000000, -0.0004449900000000 ] - [ 0.0026661900000000, -0.0002931700000000, -0.0004449900000000 ] - [ 0.0007959500000000, 0.0002896700000000, -0.0008599000000000 ] - [ 0.0007959500000000, -0.0002896700000000, -0.0008599000000000 ] - [ 0.0024232200000000, 0.0000000000000000, -0.0006872500000000 ] - [ 0.0014936100000000, -0.0005166000000000, -0.0005636600000000 ] - [ 0.0004490000000000, 0.0000000000000000, -0.0003015300000000 ] - [ 0.0014936100000000, 0.0005166000000000, -0.0005636600000000 ] - [ -0.0006843000000000, 0.0001858400000000, 0.0006074200000000 ] - [ -0.0006843000000000, -0.0001858400000000, 0.0006074200000000 ] - [ -0.0002808900000000, -0.0002151200000000, 0.0006355800000000 ] - [ -0.0002808900000000, 0.0002151200000000, 0.0006355800000000 ] - [ -0.0016200100000000, 0.0000000000000000, -0.0022887200000000 ] - [ -0.0012047100000000, 0.0001599100000000, -0.0021644500000000 ] - [ -0.0008382700000000, 0.0000000000000000, -0.0020830900000000 ] - [ -0.0012047100000000, -0.0001599100000000, -0.0021644500000000 ] - [ 0.0073463400000000, -0.0010813300000000, 0.0038925500000000 ] - [ 0.0073463400000000, 0.0010813300000000, 0.0038925500000000 ] - [ 0.0011064700000000, 0.0002952000000000, 0.0018203000000000 ] - [ 0.0011064700000000, -0.0002952000000000, 0.0018203000000000 ] - [ 0.0038132400000000, 0.0000000000000000, 0.0008401800000000 ] - [ 0.0014859600000000, 0.0003652300000000, 0.0018334400000000 ] - [ 0.0000453100000000, 0.0000000000000000, 0.0021872900000000 ] - [ 0.0014859600000000, -0.0003652300000000, 0.0018334400000000 ] - [ -0.0056617700000000, -0.0004969000000000, -0.0018601100000000 ] - [ -0.0056617700000000, 0.0004969000000000, -0.0018601100000000 ] - [ -0.0008491000000000, -0.0001640700000000, -0.0023426900000000 ] - [ -0.0008491000000000, 0.0001640700000000, -0.0023426900000000 ] - [ 0.0122151400000000, -0.0025305900000000, -0.0035050000000000 ] - [ 0.0122151400000000, 0.0025305900000000, -0.0035050000000000 ] - [ -0.0019345500000000, -0.0018099900000000, -0.0011895300000000 ] - [ -0.0019345500000000, 0.0018099900000000, -0.0011895300000000 ] - [ 0.0000444300000000, 0.0000000000000000, 0.0056864200000000 ] - [ 0.0022559000000000, -0.0009622300000000, 0.0036398200000000 ] - [ 0.0032027700000000, 0.0000000000000000, 0.0014404500000000 ] - [ 0.0022559000000000, 0.0009622300000000, 0.0036398200000000 ] - [ -0.0058450200000000, -0.0008645900000000, 0.0040988500000000 ] - [ -0.0058450200000000, 0.0008645900000000, 0.0040988500000000 ] - [ -0.0039039700000000, 0.0005874000000000, 0.0010151000000000 ] - [ -0.0039039700000000, -0.0005874000000000, 0.0010151000000000 ] - [ 0.0037528300000000, 0.0000000000000000, -0.0005238700000000 ] - [ 0.0035486800000000, 0.0005019000000000, -0.0009048300000000 ] - [ 0.0034033400000000, 0.0000000000000000, -0.0009679400000000 ] - [ 0.0035486800000000, -0.0005019000000000, -0.0009048300000000 ] - [ 0.0254265400000000, 0.0000000000000000, 0.0021845800000000 ] - [ 0.0020313900000000, 0.0059261300000000, 0.0030447700000000 ] - [ 0.0013698100000000, 0.0000000000000000, 0.0034826600000000 ] - [ 0.0020313900000000, -0.0059261300000000, 0.0030447700000000 ] - [ -0.0033002300000000, -0.0031278300000000, -0.0064967800000000 ] - [ -0.0033002300000000, 0.0031278300000000, -0.0064967800000000 ] - [ -0.0017782600000000, 0.0007816900000000, -0.0034400200000000 ] - [ -0.0017782600000000, -0.0007816900000000, -0.0034400200000000 ] - [ -0.0018891800000000, 0.0000000000000000, -0.0080070700000000 ] - [ 0.0003232600000000, -0.0020999600000000, -0.0053752200000000 ] - [ 0.0008705800000000, 0.0000000000000000, -0.0037160300000000 ] - [ 0.0003232600000000, 0.0020999600000000, -0.0053752200000000 ] - [ -0.0001430900000000, 0.0003279600000000, 0.0036917100000000 ] - [ -0.0001430900000000, -0.0003279600000000, 0.0036917100000000 ] - [ -0.0005423400000000, 0.0000722700000000, 0.0034815100000000 ] - [ -0.0005423400000000, -0.0000722700000000, 0.0034815100000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009914700000000, 0.0007169300000000, 0.0051019100000000 ] - [ -0.0009914700000000, -0.0007169300000000, 0.0051019100000000 ] - [ -0.0012998800000000, -0.0003754500000000, 0.0000517000000000 ] - [ -0.0012998800000000, 0.0003754500000000, 0.0000517000000000 ] - [ -0.0119044700000000, 0.0000000000000000, 0.0065263200000000 ] - [ -0.0046018100000000, -0.0068418400000000, 0.0025149300000000 ] - [ 0.0018110900000000, 0.0000000000000000, 0.0006224500000000 ] - [ -0.0046018100000000, 0.0068418400000000, 0.0025149300000000 ] - [ -0.0022923500000000, -0.0003341700000000, 0.0013644300000000 ] - [ -0.0022923500000000, 0.0003341700000000, 0.0013644300000000 ] - [ -0.0022416500000000, 0.0002383300000000, 0.0005916600000000 ] - [ -0.0022416500000000, -0.0002383300000000, 0.0005916600000000 ] - [ 0.0015267900000000, 0.0000000000000000, 0.0014580900000000 ] - [ 0.0020837700000000, 0.0008228800000000, 0.0000171700000000 ] - [ 0.0021047000000000, 0.0000000000000000, -0.0005625200000000 ] - [ 0.0020837700000000, -0.0008228800000000, 0.0000171700000000 ] - [ -0.0046815400000000, 0.0040599400000000, -0.0055832700000000 ] - [ -0.0046815400000000, -0.0040599400000000, -0.0055832700000000 ] - [ -0.0001312200000000, -0.0005734500000000, 0.0001300500000000 ] - [ -0.0001312200000000, 0.0005734500000000, 0.0001300500000000 ] - [ 0.0007509800000000, 0.0000000000000000, 0.0008257600000000 ] - [ 0.0005728100000000, -0.0002619000000000, 0.0002106500000000 ] - [ 0.0004254300000000, 0.0000000000000000, -0.0003190600000000 ] - [ 0.0005728100000000, 0.0002619000000000, 0.0002106500000000 ] - [ -0.0057180100000000, -0.0080700300000000, 0.0040732500000000 ] - [ -0.0057180100000000, 0.0080700300000000, 0.0040732500000000 ] - [ -0.0005236600000000, 0.0010147600000000, -0.0001564900000000 ] - [ -0.0005236600000000, -0.0010147600000000, -0.0001564900000000 ] - [ 0.0003155800000000, 0.0000000000000000, -0.0006050500000000 ] - [ 0.0002192200000000, 0.0011823200000000, -0.0001490100000000 ] - [ 0.0001744500000000, 0.0000000000000000, 0.0004193100000000 ] - [ 0.0002192200000000, -0.0011823200000000, -0.0001490100000000 ] - [ 0.0005569100000000, -0.0062967300000000, -0.0094376100000000 ] - [ 0.0005569100000000, 0.0062967300000000, -0.0094376100000000 ] - [ 0.0011006600000000, 0.0008306200000000, -0.0035089900000000 ] - [ 0.0011006600000000, -0.0008306200000000, -0.0035089900000000 ] - [ -0.0171053700000000, 0.0000000000000000, -0.0068089200000000 ] - [ -0.0022953100000000, 0.0011608200000000, 0.0033389700000000 ] - [ -0.0012781600000000, 0.0000000000000000, 0.0034106400000000 ] - [ -0.0022953100000000, -0.0011608200000000, 0.0033389700000000 ] - [ 0.0003920700000000, 0.0002893300000000, 0.0019625200000000 ] - [ 0.0003920700000000, -0.0002893300000000, 0.0019625200000000 ] - [ 0.0006909000000000, -0.0003424100000000, 0.0024516600000000 ] - [ 0.0006909000000000, 0.0003424100000000, 0.0024516600000000 ] - [ 0.0005881400000000, 0.0000000000000000, -0.0033678100000000 ] - [ 0.0005247200000000, 0.0005509500000000, -0.0026769600000000 ] - [ -0.0005794400000000, 0.0000000000000000, -0.0030912600000000 ] - [ 0.0005247200000000, -0.0005509500000000, -0.0026769600000000 ] - [ 0.1099590700000000, 0.0000000000000000, 0.0018100500000000 ] - [ 0.0048315500000000, -0.0017384600000000, -0.0004908000000000 ] - [ 0.0008407300000000, 0.0000000000000000, 0.0003720000000000 ] - [ 0.0048315500000000, 0.0017384600000000, -0.0004908000000000 ] - [ -0.0026192700000000, -0.0003041000000000, -0.0007224200000000 ] - [ -0.0026192700000000, 0.0003041000000000, -0.0007224200000000 ] - [ -0.0007435300000000, -0.0002887400000000, -0.0002967600000000 ] - [ -0.0007435300000000, 0.0002887400000000, -0.0002967600000000 ] - [ -0.0024873400000000, 0.0000000000000000, -0.0004564000000000 ] - [ -0.0015538800000000, 0.0005240100000000, -0.0005834800000000 ] - [ -0.0005046300000000, 0.0000000000000000, -0.0008523900000000 ] - [ -0.0015538800000000, -0.0005240100000000, -0.0005834800000000 ] - [ 0.0007449000000000, -0.0001838900000000, 0.0005445100000000 ] - [ 0.0007449000000000, 0.0001838900000000, 0.0005445100000000 ] - [ 0.0003393500000000, 0.0002152600000000, 0.0005171500000000 ] - [ 0.0003393500000000, -0.0002152600000000, 0.0005171500000000 ] - [ 0.0006428100000000, 0.0000000000000000, -0.0019398000000000 ] - [ 0.0002263600000000, -0.0001623900000000, -0.0020664800000000 ] - [ -0.0001400100000000, 0.0000000000000000, -0.0021496900000000 ] - [ 0.0002263600000000, 0.0001623900000000, -0.0020664800000000 ] - [ -0.0064012200000000, 0.0010484600000000, 0.0003692900000000 ] - [ -0.0064012200000000, -0.0010484600000000, 0.0003692900000000 ] - [ -0.0001282900000000, -0.0002871200000000, 0.0024139700000000 ] - [ -0.0001282900000000, 0.0002871200000000, 0.0024139700000000 ] - [ -0.0048170500000000, 0.0000000000000000, 0.0033532500000000 ] - [ -0.0024728500000000, -0.0003635200000000, 0.0024013700000000 ] - [ -0.0010287900000000, 0.0000000000000000, 0.0020473200000000 ] - [ -0.0024728500000000, 0.0003635200000000, 0.0024013700000000 ] - [ 0.0066606700000000, 0.0005224400000000, -0.0023896900000000 ] - [ 0.0066606700000000, -0.0005224400000000, -0.0023896900000000 ] - [ 0.0018372500000000, 0.0001589800000000, -0.0018910800000000 ] - [ 0.0018372500000000, -0.0001589800000000, -0.0018910800000000 ] - [ -0.0183746500000000, 0.0017648600000000, 0.0013772600000000 ] - [ -0.0183746500000000, -0.0017648600000000, 0.0013772600000000 ] - [ -0.0047211500000000, 0.0018148500000000, -0.0006531400000000 ] - [ -0.0047211500000000, -0.0018148500000000, -0.0006531400000000 ] - [ 0.0066535200000000, 0.0000000000000000, -0.0038157100000000 ] - [ 0.0044130500000000, 0.0009576600000000, -0.0018037300000000 ] - [ 0.0034593200000000, 0.0000000000000000, 0.0003972400000000 ] - [ 0.0044130500000000, -0.0009576600000000, -0.0018037300000000 ] - [ -0.0008167300000000, 0.0008699500000000, -0.0022966900000000 ] - [ -0.0008167300000000, -0.0008699500000000, -0.0022966900000000 ] - [ -0.0027592300000000, -0.0005886500000000, 0.0008180900000000 ] - [ -0.0027592300000000, 0.0005886500000000, 0.0008180900000000 ] - [ 0.0028969100000000, 0.0000000000000000, -0.0013047900000000 ] - [ 0.0031055300000000, -0.0005011400000000, -0.0009237300000000 ] - [ 0.0032551100000000, 0.0000000000000000, -0.0008674000000000 ] - [ 0.0031055300000000, 0.0005011400000000, -0.0009237300000000 ] - [ -0.0258236900000000, 0.0000000000000000, 0.0039048700000000 ] - [ 0.0000133600000000, -0.0059547600000000, 0.0037347100000000 ] - [ 0.0006992500000000, 0.0000000000000000, 0.0032895800000000 ] - [ 0.0000133600000000, 0.0059547600000000, 0.0037347100000000 ] - [ 0.0012180400000000, 0.0031608800000000, -0.0002467400000000 ] - [ 0.0012180400000000, -0.0031608800000000, -0.0002467400000000 ] - [ -0.0002926400000000, -0.0007882300000000, -0.0033317600000000 ] - [ -0.0002926400000000, 0.0007882300000000, -0.0033317600000000 ] - [ 0.0039885500000000, 0.0000000000000000, 0.0012228300000000 ] - [ 0.0017652800000000, 0.0021011500000000, -0.0014024600000000 ] - [ 0.0012055600000000, 0.0000000000000000, -0.0030585800000000 ] - [ 0.0017652800000000, -0.0021011500000000, -0.0014024600000000 ] - [ -0.0019214600000000, -0.0003296000000000, 0.0030968600000000 ] - [ -0.0019214600000000, 0.0003296000000000, 0.0030968600000000 ] - [ -0.0015291100000000, -0.0000675700000000, 0.0032990300000000 ] - [ -0.0015291100000000, 0.0000675700000000, 0.0032990300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0030000800000000, -0.0017691800000000, 0.0063536700000000 ] - [ -0.0009407200000000, -0.0017942100000000, -0.0075288700000000 ] - [ -0.0021094700000000, 0.0017346600000000, -0.0015824500000000 ] - [ -0.0018188800000000, 0.0017339700000000, 0.0004449200000000 ] - [ 0.0019443800000000, -0.0096513700000000, 0.0005737000000000 ] - [ 0.0094663100000000, 0.0101250500000000, -0.0023433400000000 ] - [ 0.0019663800000000, 0.0035432200000000, 0.0005623700000000 ] - [ -0.0054843800000000, 0.0100418500000000, 0.0034540900000000 ] - [ -0.0020121300000000, -0.0007703300000000, 0.0000940100000000 ] - [ -0.0019124600000000, -0.0007732000000000, 0.0010305800000000 ] - [ -0.0019947500000000, 0.0007865100000000, 0.0008497500000000 ] - [ -0.0019297900000000, 0.0007889400000000, 0.0002786900000000 ] - [ 0.0019629300000000, -0.0033777400000000, -0.0005695300000000 ] - [ 0.0000884500000000, 0.0013284100000000, 0.0003329800000000 ] - [ 0.0019607900000000, 0.0015143100000000, -0.0005626500000000 ] - [ 0.0038366400000000, 0.0013347600000000, -0.0014630500000000 ] - [ -0.0057543700000000, -0.0002525400000000, -0.0058156700000000 ] - [ 0.0052726800000000, -0.0002819500000000, 0.0068911000000000 ] - [ 0.0002492100000000, 0.0017120200000000, 0.0014737400000000 ] - [ -0.0007300000000000, 0.0017114500000000, -0.0004229500000000 ] - [ 0.0002431100000000, -0.0016866600000000, -0.0005211700000000 ] - [ 0.0000594800000000, 0.0002055600000000, -0.0016488300000000 ] - [ 0.0002423200000000, 0.0012834800000000, -0.0005227500000000 ] - [ 0.0004243600000000, 0.0002071600000000, 0.0006022700000000 ] - [ 0.0038905800000000, -0.0010323300000000, -0.0007883400000000 ] - [ -0.0043755800000000, -0.0010809200000000, -0.0002734900000000 ] - [ -0.0005476200000000, 0.0016474500000000, -0.0002581700000000 ] - [ 0.0000605700000000, 0.0016527000000000, -0.0007829900000000 ] - [ 0.0002423000000000, -0.0015234700000000, 0.0005244800000000 ] - [ -0.0001391500000000, 0.0002595000000000, 0.0002648400000000 ] - [ 0.0002422900000000, 0.0010657700000000, 0.0005204900000000 ] - [ 0.0006233200000000, 0.0002690100000000, 0.0007802700000000 ] - [ 0.0052966000000000, 0.0003050800000000, 0.0013022500000000 ] - [ -0.0036997900000000, 0.0002545400000000, -0.0073789000000000 ] - [ 0.0004132100000000, 0.0017278200000000, -0.0035362600000000 ] - [ 0.0011881000000000, 0.0017318100000000, -0.0025511100000000 ] - [ -0.0007572600000000, -0.0014677200000000, 0.0030773100000000 ] - [ -0.0012946300000000, 0.0004196200000000, 0.0022226800000000 ] - [ -0.0008020900000000, 0.0014923300000000, 0.0030405400000000 ] - [ -0.0003076300000000, 0.0004307800000000, 0.0038584600000000 ] - [ 0.0005240500000000, -0.0012018900000000, 0.0026639200000000 ] - [ 0.0010838500000000, -0.0012031600000000, 0.0034241200000000 ] - [ 0.0011065800000000, 0.0012736400000000, 0.0034162300000000 ] - [ 0.0005004300000000, 0.0012769600000000, 0.0026705100000000 ] - [ -0.0008035400000000, -0.0034977100000000, -0.0030463100000000 ] - [ 0.0003820300000000, 0.0014258600000000, -0.0013669900000000 ] - [ -0.0008023100000000, 0.0015531000000000, -0.0030410200000000 ] - [ -0.0019910800000000, 0.0014297800000000, -0.0047201800000000 ] - [ -0.0010316700000000, -0.0775963400000000, 0.0009010100000000 ] - [ -0.0017620600000000, 0.0092891000000000, 0.0011946300000000 ] - [ -0.0000308100000000, 0.0032966300000000, 0.0005786800000000 ] - [ 0.0016829000000000, 0.0091986100000000, -0.0000283100000000 ] - [ 0.0003328900000000, -0.0012675900000000, -0.0001082400000000 ] - [ -0.0002645100000000, -0.0012753800000000, -0.0010452100000000 ] - [ 0.0003190400000000, 0.0013752000000000, -0.0010718300000000 ] - [ -0.0002594100000000, 0.0013761900000000, -0.0000875200000000 ] - [ -0.0000249700000000, -0.0019365200000000, -0.0005791200000000 ] - [ 0.0004945500000000, 0.0002610900000000, -0.0001403300000000 ] - [ -0.0000266500000000, 0.0015683700000000, -0.0005762700000000 ] - [ -0.0005462000000000, 0.0002673900000000, -0.0010160800000000 ] - [ 0.0002116500000000, -0.0008624100000000, 0.0003712000000000 ] - [ -0.0001581700000000, -0.0008667600000000, 0.0007880400000000 ] - [ -0.0001882500000000, 0.0008716500000000, 0.0005190700000000 ] - [ 0.0002423300000000, 0.0008735900000000, 0.0006365400000000 ] - [ -0.0004924900000000, 0.0009460900000000, -0.0021181900000000 ] - [ -0.0006706400000000, -0.0000372700000000, -0.0019971700000000 ] - [ -0.0004915400000000, -0.0008633600000000, -0.0021166200000000 ] - [ -0.0003138400000000, -0.0000399300000000, -0.0022366900000000 ] - [ -0.0002191700000000, 0.0025005900000000, 0.0060363900000000 ] - [ 0.0011904000000000, 0.0026070900000000, -0.0016761200000000 ] - [ 0.0007232200000000, -0.0023308000000000, 0.0011066000000000 ] - [ 0.0002620900000000, -0.0023288300000000, 0.0031165500000000 ] - [ -0.0004841000000000, 0.0039793900000000, 0.0020941400000000 ] - [ -0.0001212300000000, -0.0009762600000000, 0.0036606800000000 ] - [ -0.0004889500000000, -0.0014421400000000, 0.0021184500000000 ] - [ -0.0008495200000000, -0.0009821000000000, 0.0005762300000000 ] - [ 0.0019631500000000, 0.0017241900000000, -0.0021673700000000 ] - [ -0.0010104800000000, 0.0017398600000000, -0.0020634300000000 ] - [ -0.0003128200000000, -0.0016718300000000, -0.0024331100000000 ] - [ 0.0012847700000000, -0.0016736500000000, -0.0018031700000000 ] - [ -0.0077979300000000, 0.0183097000000000, 0.0004986600000000 ] - [ 0.0021313900000000, 0.0193410600000000, -0.0027575700000000 ] - [ -0.0035255100000000, -0.0065485900000000, -0.0006727500000000 ] - [ -0.0031381900000000, -0.0065234500000000, -0.0011637800000000 ] - [ 0.0033201900000000, 0.0052033100000000, 0.0009164300000000 ] - [ 0.0023483100000000, -0.0010998300000000, 0.0044351900000000 ] - [ 0.0033284600000000, -0.0027599500000000, 0.0009237500000000 ] - [ 0.0043043400000000, -0.0011041400000000, -0.0025765100000000 ] - [ -0.0043167500000000, 0.0017602900000000, 0.0025805900000000 ] - [ -0.0023504200000000, 0.0017660300000000, -0.0007280100000000 ] - [ -0.0029908100000000, -0.0017616200000000, 0.0004296700000000 ] - [ -0.0036691700000000, -0.0017678800000000, 0.0014058200000000 ] - [ 0.0033312600000000, 0.0017586400000000, -0.0009203600000000 ] - [ 0.0037118500000000, -0.0001554600000000, -0.0015411700000000 ] - [ 0.0033304300000000, -0.0014388500000000, -0.0009198000000000 ] - [ 0.0029505000000000, -0.0001595400000000, -0.0002991000000000 ] - [ 0.0010134000000000, 0.0147238000000000, 0.0033679900000000 ] - [ 0.0053643600000000, -0.0035097800000000, 0.0044778000000000 ] - [ 0.0010400200000000, -0.0030309000000000, 0.0033883500000000 ] - [ -0.0032531800000000, -0.0035320400000000, 0.0023093800000000 ] - [ -0.0025640200000000, 0.0015746400000000, -0.0045438700000000 ] - [ 0.0004825000000000, 0.0016000200000000, -0.0022515900000000 ] - [ -0.0009924900000000, -0.0016251300000000, -0.0029274700000000 ] - [ -0.0010822100000000, -0.0016320700000000, -0.0038448300000000 ] - [ 0.0010434600000000, 0.0063216400000000, -0.0033813000000000 ] - [ -0.0004959700000000, -0.0018466500000000, -0.0054930800000000 ] - [ 0.0010345000000000, -0.0025888000000000, -0.0033902100000000 ] - [ 0.0025628600000000, -0.0018499000000000, -0.0012876900000000 ] - [ -0.0006578300000000, 0.0018034800000000, 0.0038279600000000 ] - [ -0.0014141900000000, 0.0018075800000000, 0.0029467500000000 ] - [ -0.0011263200000000, -0.0018295300000000, 0.0030635400000000 ] - [ -0.0009455900000000, -0.0018327000000000, 0.0037108300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0039255400000000, 0.0024998300000000, 0.0016239500000000 ] - [ -0.0039255400000000, -0.0024998300000000, 0.0016239500000000 ] - [ -0.0018092300000000, -0.0005539700000000, -0.0005405400000000 ] - [ -0.0018092300000000, 0.0005539700000000, -0.0005405400000000 ] - [ -0.0033357700000000, 0.0000000000000000, -0.0004987700000000 ] - [ -0.0008176500000000, -0.0035781900000000, 0.0013918500000000 ] - [ 0.0019497900000000, 0.0000000000000000, 0.0003055600000000 ] - [ -0.0008176500000000, 0.0035781900000000, 0.0013918500000000 ] - [ -0.0023620300000000, -0.0001800800000000, 0.0015185200000000 ] - [ -0.0023620300000000, 0.0001800800000000, 0.0015185200000000 ] - [ -0.0021461600000000, 0.0002182800000000, 0.0010413300000000 ] - [ -0.0021461600000000, -0.0002182800000000, 0.0010413300000000 ] - [ -0.0013907800000000, 0.0000000000000000, 0.0019678300000000 ] - [ -0.0007650200000000, 0.0021489900000000, 0.0004565200000000 ] - [ 0.0018962700000000, 0.0000000000000000, -0.0004438800000000 ] - [ -0.0007650200000000, -0.0021489900000000, 0.0004565200000000 ] - [ 0.0040035300000000, -0.0034115700000000, -0.0016864400000000 ] - [ 0.0040035300000000, 0.0034115700000000, -0.0016864400000000 ] - [ -0.0002283800000000, 0.0002831900000000, -0.0003925000000000 ] - [ -0.0002283800000000, -0.0002831900000000, -0.0003925000000000 ] - [ 0.0004165000000000, 0.0000000000000000, 0.0018943200000000 ] - [ 0.0005307000000000, 0.0000361700000000, 0.0011737400000000 ] - [ 0.0004843800000000, 0.0000000000000000, 0.0003267600000000 ] - [ 0.0005307000000000, -0.0000361700000000, 0.0011737400000000 ] - [ -0.0022854300000000, 0.0005202100000000, -0.0043771300000000 ] - [ -0.0022854300000000, -0.0005202100000000, -0.0043771300000000 ] - [ -0.0001647500000000, -0.0002037800000000, -0.0015018300000000 ] - [ -0.0001647500000000, 0.0002037800000000, -0.0015018300000000 ] - [ 0.0003542300000000, 0.0000000000000000, 0.0023771300000000 ] - [ 0.0002128800000000, -0.0005517600000000, 0.0017511900000000 ] - [ 0.0001383100000000, 0.0000000000000000, 0.0010583800000000 ] - [ 0.0002128800000000, 0.0005517600000000, 0.0017511900000000 ] - [ 0.0055458300000000, 0.0047111600000000, -0.0002508400000000 ] - [ 0.0055458300000000, -0.0047111600000000, -0.0002508400000000 ] - [ 0.0008051600000000, -0.0004073900000000, -0.0033000200000000 ] - [ 0.0008051600000000, 0.0004073900000000, -0.0033000200000000 ] - [ 0.0010476200000000, 0.0000000000000000, 0.0047221000000000 ] - [ -0.0004859500000000, -0.0006051300000000, 0.0026477800000000 ] - [ -0.0008385700000000, 0.0000000000000000, 0.0029388200000000 ] - [ -0.0004859500000000, 0.0006051300000000, 0.0026477800000000 ] - [ 0.0014034300000000, -0.0002686100000000, 0.0038324900000000 ] - [ 0.0014034300000000, 0.0002686100000000, 0.0038324900000000 ] - [ 0.0011805900000000, 0.0005242100000000, 0.0034816600000000 ] - [ 0.0011805900000000, -0.0005242100000000, 0.0034816600000000 ] - [ 0.0013441000000000, 0.0000000000000000, 0.0007506500000000 ] - [ 0.0014187700000000, 0.0022847900000000, -0.0007997800000000 ] - [ -0.0007471400000000, 0.0000000000000000, -0.0028490500000000 ] - [ 0.0014187700000000, -0.0022847900000000, -0.0007997800000000 ] - [ -0.0005672100000000, 0.0000000000000000, -0.0401587800000000 ] - [ 0.0010544100000000, -0.0006268000000000, -0.0024580000000000 ] - [ 0.0001814700000000, 0.0000000000000000, -0.0000592100000000 ] - [ 0.0010544100000000, 0.0006268000000000, -0.0024580000000000 ] - [ 0.0001665300000000, 0.0004698600000000, 0.0003446900000000 ] - [ 0.0001665300000000, -0.0004698600000000, 0.0003446900000000 ] - [ -0.0002545500000000, -0.0004923700000000, -0.0000176900000000 ] - [ -0.0002545500000000, 0.0004923700000000, -0.0000176900000000 ] - [ 0.0000872200000000, 0.0000000000000000, -0.0013634200000000 ] - [ -0.0000389000000000, 0.0004382800000000, -0.0012090400000000 ] - [ -0.0003050000000000, 0.0000000000000000, -0.0011695700000000 ] - [ -0.0000389000000000, -0.0004382800000000, -0.0012090400000000 ] - [ -0.0000044700000000, 0.0002058500000000, 0.0025582100000000 ] - [ -0.0000044700000000, -0.0002058500000000, 0.0025582100000000 ] - [ -0.0000313900000000, 0.0000601900000000, 0.0013356500000000 ] - [ -0.0000313900000000, -0.0000601900000000, 0.0013356500000000 ] - [ -0.0005476000000000, 0.0000000000000000, -0.0033472400000000 ] - [ -0.0005638000000000, 0.0000305500000000, -0.0029988400000000 ] - [ -0.0005876500000000, 0.0000000000000000, -0.0026165600000000 ] - [ -0.0005638000000000, -0.0000305500000000, -0.0029988400000000 ] - [ 0.0009368500000000, 0.0027825400000000, 0.0032461500000000 ] - [ 0.0009368500000000, -0.0027825400000000, 0.0032461500000000 ] - [ 0.0005249500000000, -0.0013145400000000, 0.0028069100000000 ] - [ 0.0005249500000000, 0.0013145400000000, 0.0028069100000000 ] - [ -0.0016023300000000, 0.0000000000000000, -0.0062720900000000 ] - [ -0.0003880700000000, 0.0013738400000000, 0.0008031700000000 ] - [ -0.0005037600000000, 0.0000000000000000, 0.0017544600000000 ] - [ -0.0003880700000000, -0.0013738400000000, 0.0008031700000000 ] - [ 0.0008530800000000, -0.0003579600000000, -0.0002481700000000 ] - [ 0.0008530800000000, 0.0003579600000000, -0.0002481700000000 ] - [ 0.0006985200000000, 0.0002205100000000, -0.0013495900000000 ] - [ 0.0006985200000000, -0.0002205100000000, -0.0013495900000000 ] - [ -0.0060056000000000, 0.0009710100000000, 0.0133510600000000 ] - [ -0.0060056000000000, -0.0009710100000000, 0.0133510600000000 ] - [ -0.0039072300000000, 0.0008034100000000, 0.0002349500000000 ] - [ -0.0039072300000000, -0.0008034100000000, 0.0002349500000000 ] - [ 0.0050843200000000, 0.0000000000000000, -0.0019787800000000 ] - [ 0.0039052500000000, 0.0015795000000000, -0.0007793600000000 ] - [ 0.0033127600000000, 0.0000000000000000, 0.0003737500000000 ] - [ 0.0039052500000000, -0.0015795000000000, -0.0007793600000000 ] - [ -0.0013108400000000, 0.0007417100000000, 0.0014303300000000 ] - [ -0.0013108400000000, -0.0007417100000000, 0.0014303300000000 ] - [ -0.0028397700000000, -0.0009496600000000, 0.0015457300000000 ] - [ -0.0028397700000000, 0.0009496600000000, 0.0015457300000000 ] - [ 0.0038234800000000, 0.0000000000000000, -0.0045923400000000 ] - [ 0.0036183300000000, -0.0002913700000000, -0.0032194800000000 ] - [ 0.0033242900000000, 0.0000000000000000, -0.0016023600000000 ] - [ 0.0036183300000000, 0.0002913700000000, -0.0032194800000000 ] - [ 0.0078134700000000, 0.0000000000000000, 0.0168039900000000 ] - [ 0.0005876500000000, 0.0015600600000000, 0.0062741000000000 ] - [ 0.0010886400000000, 0.0000000000000000, 0.0039556400000000 ] - [ 0.0005876500000000, -0.0015600600000000, 0.0062741000000000 ] - [ -0.0027709800000000, -0.0008146700000000, -0.0049288400000000 ] - [ -0.0027709800000000, 0.0008146700000000, -0.0049288400000000 ] - [ -0.0009877200000000, 0.0005139000000000, -0.0037110300000000 ] - [ -0.0009877200000000, -0.0005139000000000, -0.0037110300000000 ] - [ -0.0031013200000000, 0.0000000000000000, -0.0050785500000000 ] - [ -0.0003128200000000, -0.0014402700000000, -0.0032894500000000 ] - [ 0.0009540000000000, 0.0000000000000000, -0.0030221000000000 ] - [ -0.0003128200000000, 0.0014402700000000, -0.0032894500000000 ] - [ -0.0017853800000000, 0.0003948100000000, 0.0000538600000000 ] - [ -0.0017853800000000, -0.0003948100000000, 0.0000538600000000 ] - [ -0.0011416700000000, -0.0006961600000000, 0.0020663600000000 ] - [ -0.0011416700000000, 0.0006961600000000, 0.0020663600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000234300000000, -0.0025232400000000, -0.0027357900000000 ] - [ 0.0000234300000000, 0.0025232400000000, -0.0027357900000000 ] - [ -0.0021129000000000, 0.0005524800000000, -0.0005819900000000 ] - [ -0.0021129000000000, -0.0005524800000000, -0.0005819900000000 ] - [ 0.0072479200000000, 0.0000000000000000, 0.0016645300000000 ] - [ 0.0047080900000000, 0.0035378000000000, -0.0002593400000000 ] - [ 0.0019717300000000, 0.0000000000000000, 0.0008229500000000 ] - [ 0.0047080900000000, -0.0035378000000000, -0.0002593400000000 ] - [ -0.0015682600000000, 0.0001779100000000, -0.0003891900000000 ] - [ -0.0015682600000000, -0.0001779100000000, -0.0003891900000000 ] - [ -0.0017816800000000, -0.0002149800000000, 0.0000877700000000 ] - [ -0.0017816800000000, 0.0002149800000000, 0.0000877700000000 ] - [ 0.0052876700000000, 0.0000000000000000, -0.0030826500000000 ] - [ 0.0046596900000000, -0.0021303300000000, -0.0015781400000000 ] - [ 0.0020280100000000, 0.0000000000000000, -0.0006837100000000 ] - [ 0.0046596900000000, 0.0021303300000000, -0.0015781400000000 ] - [ -0.0044711600000000, 0.0034042700000000, 0.0026939100000000 ] - [ -0.0044711600000000, -0.0034042700000000, 0.0026939100000000 ] - [ -0.0002562800000000, -0.0002835100000000, 0.0014265600000000 ] - [ -0.0002562800000000, 0.0002835100000000, 0.0014265600000000 ] - [ 0.0000777000000000, 0.0000000000000000, -0.0029233100000000 ] - [ -0.0000407000000000, -0.0000324300000000, -0.0022059700000000 ] - [ 0.0000034800000000, 0.0000000000000000, -0.0013627300000000 ] - [ -0.0000407000000000, 0.0000324300000000, -0.0022059700000000 ] - [ 0.0018116200000000, -0.0005058700000000, 0.0033062500000000 ] - [ 0.0018116200000000, 0.0005058700000000, 0.0033062500000000 ] - [ -0.0003209200000000, 0.0002033000000000, 0.0004548000000000 ] - [ -0.0003209200000000, -0.0002033000000000, 0.0004548000000000 ] - [ 0.0001224100000000, 0.0000000000000000, -0.0013256800000000 ] - [ 0.0002683100000000, 0.0005497500000000, -0.0007027900000000 ] - [ 0.0003458600000000, 0.0000000000000000, -0.0000131200000000 ] - [ 0.0002683100000000, -0.0005497500000000, -0.0007027900000000 ] - [ -0.0039722300000000, -0.0047299600000000, -0.0058299400000000 ] - [ -0.0039722300000000, 0.0047299600000000, -0.0058299400000000 ] - [ 0.0007999300000000, 0.0004066000000000, -0.0027831600000000 ] - [ 0.0007999300000000, -0.0004066000000000, -0.0027831600000000 ] - [ -0.0025907900000000, 0.0000000000000000, 0.0014053200000000 ] - [ -0.0011226100000000, 0.0006035000000000, 0.0034409600000000 ] - [ -0.0007677700000000, 0.0000000000000000, 0.0031484200000000 ] - [ -0.0011226100000000, -0.0006035000000000, 0.0034409600000000 ] - [ 0.0002076700000000, 0.0002669800000000, 0.0022513200000000 ] - [ 0.0002076700000000, -0.0002669800000000, 0.0022513200000000 ] - [ 0.0004269200000000, -0.0005226800000000, 0.0026023900000000 ] - [ 0.0004269200000000, 0.0005226800000000, 0.0026023900000000 ] - [ -0.0029302200000000, 0.0000000000000000, -0.0068094400000000 ] - [ -0.0030011100000000, -0.0022661300000000, -0.0052702900000000 ] - [ -0.0008564500000000, 0.0000000000000000, -0.0032370800000000 ] - [ -0.0030011100000000, 0.0022661300000000, -0.0052702900000000 ] - [ 0.0005315200000000, 0.0000000000000000, 0.0407111500000000 ] - [ -0.0010983700000000, 0.0005960500000000, 0.0035955700000000 ] - [ -0.0002329900000000, 0.0000000000000000, 0.0012101000000000 ] - [ -0.0010983700000000, -0.0005960500000000, 0.0035955700000000 ] - [ -0.0001103000000000, -0.0004670000000000, -0.0014928000000000 ] - [ -0.0001103000000000, 0.0004670000000000, -0.0014928000000000 ] - [ 0.0003091400000000, 0.0004917800000000, -0.0011348200000000 ] - [ 0.0003091400000000, -0.0004917800000000, -0.0011348200000000 ] - [ -0.0001437500000000, 0.0000000000000000, 0.0001981100000000 ] - [ -0.0000192900000000, -0.0004374700000000, 0.0000457300000000 ] - [ 0.0002456700000000, 0.0000000000000000, 0.0000083000000000 ] - [ -0.0000192900000000, 0.0004374700000000, 0.0000457300000000 ] - [ 0.0000586200000000, -0.0002110800000000, -0.0013973800000000 ] - [ 0.0000586200000000, 0.0002110800000000, -0.0013973800000000 ] - [ 0.0000872200000000, -0.0000573400000000, -0.0001767200000000 ] - [ 0.0000872200000000, 0.0000573400000000, -0.0001767200000000 ] - [ -0.0004329900000000, 0.0000000000000000, -0.0008921600000000 ] - [ -0.0004172200000000, -0.0000313300000000, -0.0012390100000000 ] - [ -0.0003935500000000, 0.0000000000000000, -0.0016198600000000 ] - [ -0.0004172200000000, 0.0000313300000000, -0.0012390100000000 ] - [ 0.0000163000000000, -0.0029358200000000, 0.0012082400000000 ] - [ 0.0000163000000000, 0.0029358200000000, 0.0012082400000000 ] - [ 0.0004551600000000, 0.0013014900000000, 0.0014364500000000 ] - [ 0.0004551600000000, -0.0013014900000000, 0.0014364500000000 ] - [ 0.0006310700000000, 0.0000000000000000, 0.0105481000000000 ] - [ -0.0005943200000000, -0.0013787200000000, 0.0034257500000000 ] - [ -0.0004780600000000, 0.0000000000000000, 0.0024755100000000 ] - [ -0.0005943200000000, 0.0013787200000000, 0.0034257500000000 ] - [ 0.0001323300000000, 0.0003532000000000, -0.0039744500000000 ] - [ 0.0001323300000000, -0.0003532000000000, -0.0039744500000000 ] - [ 0.0002874300000000, -0.0002178400000000, -0.0028795700000000 ] - [ 0.0002874300000000, 0.0002178400000000, -0.0028795700000000 ] - [ -0.0005508800000000, -0.0011021500000000, -0.0151566400000000 ] - [ -0.0005508800000000, 0.0011021500000000, -0.0151566400000000 ] - [ -0.0027569100000000, -0.0007893600000000, -0.0020702800000000 ] - [ -0.0027569100000000, 0.0007893600000000, -0.0020702800000000 ] - [ 0.0015569700000000, 0.0000000000000000, 0.0037964900000000 ] - [ 0.0027513800000000, -0.0015793600000000, 0.0025991300000000 ] - [ 0.0033473800000000, 0.0000000000000000, 0.0014576900000000 ] - [ 0.0027513800000000, 0.0015793600000000, 0.0025991300000000 ] - [ -0.0053314600000000, -0.0007372700000000, 0.0004260400000000 ] - [ -0.0053314600000000, 0.0007372700000000, 0.0004260400000000 ] - [ -0.0038140800000000, 0.0009437600000000, 0.0003007300000000 ] - [ -0.0038140800000000, -0.0009437600000000, 0.0003007300000000 ] - [ 0.0028472600000000, 0.0000000000000000, 0.0027373500000000 ] - [ 0.0030473700000000, 0.0002851400000000, 0.0013668000000000 ] - [ 0.0033360900000000, 0.0000000000000000, -0.0002398400000000 ] - [ 0.0030473700000000, -0.0002851400000000, 0.0013668000000000 ] - [ -0.0059057200000000, 0.0000000000000000, -0.0099915600000000 ] - [ 0.0014764700000000, -0.0015515200000000, 0.0004963500000000 ] - [ 0.0009836500000000, 0.0000000000000000, 0.0028207100000000 ] - [ 0.0014764700000000, 0.0015515200000000, 0.0004963500000000 ] - [ 0.0007084900000000, 0.0008029400000000, -0.0018616300000000 ] - [ 0.0007084900000000, -0.0008029400000000, -0.0018616300000000 ] - [ -0.0010831100000000, -0.0005131300000000, -0.0030685900000000 ] - [ -0.0010831100000000, 0.0005131300000000, -0.0030685900000000 ] - [ 0.0051405900000000, 0.0000000000000000, -0.0016893900000000 ] - [ 0.0023770000000000, 0.0014384900000000, -0.0034744900000000 ] - [ 0.0011179700000000, 0.0000000000000000, -0.0037480700000000 ] - [ 0.0023770000000000, -0.0014384900000000, -0.0034744900000000 ] - [ -0.0002997200000000, -0.0003883100000000, 0.0067029400000000 ] - [ -0.0002997200000000, 0.0003883100000000, 0.0067029400000000 ] - [ -0.0009343800000000, 0.0006889600000000, 0.0047022300000000 ] - [ -0.0009343800000000, -0.0006889600000000, 0.0047022300000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0030145900000000, -0.0011591700000000, 0.0006505700000000 ] - [ -0.0030145900000000, 0.0011591700000000, 0.0006505700000000 ] - [ -0.0022329900000000, 0.0002294900000000, -0.0005038700000000 ] - [ -0.0022329900000000, -0.0002294900000000, -0.0005038700000000 ] - [ 0.0022048700000000, 0.0000000000000000, 0.0027349100000000 ] - [ 0.0022937800000000, 0.0003104900000000, 0.0007876800000000 ] - [ 0.0021640900000000, 0.0000000000000000, 0.0005200400000000 ] - [ 0.0022937800000000, -0.0003104900000000, 0.0007876800000000 ] - [ 0.0044296200000000, 0.0002973100000000, 0.0005068800000000 ] - [ 0.0044296200000000, -0.0002973100000000, 0.0005068800000000 ] - [ -0.0012559500000000, -0.0008443100000000, 0.0005485500000000 ] - [ -0.0012559500000000, 0.0008443100000000, 0.0005485500000000 ] - [ -0.0006477800000000, 0.0000000000000000, 0.0032056300000000 ] - [ 0.0006871500000000, -0.0014032700000000, 0.0007482200000000 ] - [ 0.0016918600000000, 0.0000000000000000, -0.0003518500000000 ] - [ 0.0006871500000000, 0.0014032700000000, 0.0007482200000000 ] - [ -0.0009679700000000, -0.0012214300000000, -0.0013648000000000 ] - [ -0.0009679700000000, 0.0012214300000000, -0.0013648000000000 ] - [ -0.0004661000000000, 0.0009445400000000, -0.0001564100000000 ] - [ -0.0004661000000000, -0.0009445400000000, -0.0001564100000000 ] - [ -0.0020235500000000, 0.0000000000000000, 0.0026360600000000 ] - [ -0.0001343400000000, 0.0026224600000000, 0.0005141100000000 ] - [ 0.0002716500000000, 0.0000000000000000, -0.0002444000000000 ] - [ -0.0001343400000000, -0.0026224600000000, 0.0005141100000000 ] - [ -0.0009136000000000, 0.0003501500000000, 0.0007509800000000 ] - [ -0.0009136000000000, -0.0003501500000000, 0.0007509800000000 ] - [ -0.0002662300000000, -0.0002356900000000, -0.0005027100000000 ] - [ -0.0002662300000000, 0.0002356900000000, -0.0005027100000000 ] - [ -0.0007937300000000, 0.0000000000000000, -0.0051724100000000 ] - [ 0.0000526900000000, -0.0021680100000000, -0.0005734300000000 ] - [ 0.0002654300000000, 0.0000000000000000, 0.0005492500000000 ] - [ 0.0000526900000000, 0.0021680100000000, -0.0005734300000000 ] - [ -0.0002953200000000, 0.0003452900000000, -0.0035370600000000 ] - [ -0.0002953200000000, -0.0003452900000000, -0.0035370600000000 ] - [ 0.0005311600000000, -0.0001644800000000, -0.0030646200000000 ] - [ 0.0005311600000000, 0.0001644800000000, -0.0030646200000000 ] - [ 0.0002587500000000, 0.0000000000000000, 0.0013429900000000 ] - [ -0.0002752000000000, -0.0008060400000000, 0.0021637800000000 ] - [ -0.0006366500000000, 0.0000000000000000, 0.0026707000000000 ] - [ -0.0002752000000000, 0.0008060400000000, 0.0021637800000000 ] - [ 0.0071642000000000, -0.0012230600000000, 0.0025214100000000 ] - [ 0.0071642000000000, 0.0012230600000000, 0.0025214100000000 ] - [ 0.0013042600000000, 0.0006906600000000, 0.0035118300000000 ] - [ 0.0013042600000000, -0.0006906600000000, 0.0035118300000000 ] - [ -0.0043530600000000, 0.0000000000000000, -0.0055514000000000 ] - [ -0.0023323300000000, 0.0017686600000000, -0.0042188400000000 ] - [ -0.0011329400000000, 0.0000000000000000, -0.0033284300000000 ] - [ -0.0023323300000000, -0.0017686600000000, -0.0042188400000000 ] - [ -0.0011590000000000, 0.0000000000000000, 0.0005223900000000 ] - [ -0.0007433300000000, 0.0001768700000000, 0.0005058500000000 ] - [ -0.0003779000000000, 0.0000000000000000, 0.0004811700000000 ] - [ -0.0007433300000000, -0.0001768700000000, 0.0005058500000000 ] - [ 0.0068875100000000, -0.0007355100000000, -0.0000665900000000 ] - [ 0.0068875100000000, 0.0007355100000000, -0.0000665900000000 ] - [ 0.0006449100000000, 0.0002341200000000, -0.0005415800000000 ] - [ 0.0006449100000000, -0.0002341200000000, -0.0005415800000000 ] - [ 0.0042926400000000, 0.0000000000000000, 0.0005277200000000 ] - [ 0.0019542500000000, -0.0003658100000000, -0.0006802700000000 ] - [ 0.0005102000000000, 0.0000000000000000, -0.0005647900000000 ] - [ 0.0019542500000000, 0.0003658100000000, -0.0006802700000000 ] - [ -0.0061380500000000, 0.0015038600000000, 0.0002121700000000 ] - [ -0.0061380500000000, -0.0015038600000000, 0.0002121700000000 ] - [ -0.0013142900000000, -0.0007995500000000, 0.0003717100000000 ] - [ -0.0013142900000000, 0.0007995500000000, 0.0003717100000000 ] - [ -0.0826476700000000, 0.0000000000000000, -0.0005671400000000 ] - [ -0.0086869700000000, -0.0000622800000000, -0.0025136400000000 ] - [ -0.0011891200000000, 0.0000000000000000, -0.0021859200000000 ] - [ -0.0086869700000000, 0.0000622800000000, -0.0025136400000000 ] - [ 0.0029369100000000, -0.0000418800000000, 0.0022738400000000 ] - [ 0.0029369100000000, 0.0000418800000000, 0.0022738400000000 ] - [ 0.0013499200000000, 0.0000165400000000, 0.0021606400000000 ] - [ 0.0013499200000000, -0.0000165400000000, 0.0021606400000000 ] - [ 0.0047532400000000, 0.0000000000000000, 0.0016065800000000 ] - [ 0.0010573400000000, -0.0000184400000000, 0.0022271000000000 ] - [ -0.0000064200000000, 0.0000000000000000, 0.0022103800000000 ] - [ 0.0010573400000000, 0.0000184400000000, 0.0022271000000000 ] - [ -0.0009266800000000, -0.0000209200000000, -0.0021549200000000 ] - [ -0.0009266800000000, 0.0000209200000000, -0.0021549200000000 ] - [ -0.0000480200000000, -0.0000127000000000, -0.0020039500000000 ] - [ -0.0000480200000000, 0.0000127000000000, -0.0020039500000000 ] - [ -0.0024860500000000, 0.0004634200000000, -0.0007815900000000 ] - [ -0.0024860500000000, -0.0004634200000000, -0.0007815900000000 ] - [ -0.0030291800000000, -0.0002067800000000, -0.0006551800000000 ] - [ -0.0030291800000000, 0.0002067800000000, -0.0006551800000000 ] - [ 0.0048179500000000, 0.0000000000000000, -0.0184418900000000 ] - [ 0.0028282100000000, -0.0015301800000000, -0.0003699100000000 ] - [ 0.0030879000000000, 0.0000000000000000, 0.0007789900000000 ] - [ 0.0028282100000000, 0.0015301800000000, -0.0003699100000000 ] - [ -0.0040156700000000, -0.0031095300000000, -0.0074742000000000 ] - [ -0.0040156700000000, 0.0031095300000000, -0.0074742000000000 ] - [ -0.0038946400000000, 0.0007252700000000, 0.0004050300000000 ] - [ -0.0038946400000000, -0.0007252700000000, 0.0004050300000000 ] - [ 0.0363772600000000, 0.0000000000000000, -0.0055393100000000 ] - [ 0.0073593600000000, 0.0050889400000000, -0.0003107500000000 ] - [ 0.0036029300000000, 0.0000000000000000, -0.0010540000000000 ] - [ 0.0073593600000000, -0.0050889400000000, -0.0003107500000000 ] - [ 0.0020240200000000, 0.0000000000000000, 0.0035883200000000 ] - [ 0.0016121800000000, 0.0006289900000000, 0.0035079600000000 ] - [ 0.0013504000000000, 0.0000000000000000, 0.0035312600000000 ] - [ 0.0016121800000000, -0.0006289900000000, 0.0035079600000000 ] - [ -0.0021153500000000, -0.0068384600000000, 0.0052317700000000 ] - [ -0.0021153500000000, 0.0068384600000000, 0.0052317700000000 ] - [ -0.0015895300000000, 0.0008305900000000, -0.0029997900000000 ] - [ -0.0015895300000000, -0.0008305900000000, -0.0029997900000000 ] - [ 0.0032941000000000, 0.0000000000000000, 0.0116869500000000 ] - [ 0.0008564600000000, -0.0039906100000000, -0.0007066200000000 ] - [ 0.0006240700000000, 0.0000000000000000, -0.0033383300000000 ] - [ 0.0008564600000000, 0.0039906100000000, -0.0007066200000000 ] - [ 0.0150370600000000, 0.0106918700000000, 0.0061917100000000 ] - [ 0.0150370600000000, -0.0106918700000000, 0.0061917100000000 ] - [ -0.0001563700000000, -0.0013056300000000, 0.0032622200000000 ] - [ -0.0001563700000000, 0.0013056300000000, 0.0032622200000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009215300000000, 0.0011640800000000, -0.0017891000000000 ] - [ -0.0009215300000000, -0.0011640800000000, -0.0017891000000000 ] - [ -0.0016996300000000, -0.0002252200000000, -0.0006249600000000 ] - [ -0.0016996300000000, 0.0002252200000000, -0.0006249600000000 ] - [ 0.0017150600000000, 0.0000000000000000, -0.0016143200000000 ] - [ 0.0016266700000000, -0.0003102800000000, 0.0003468800000000 ] - [ 0.0017602400000000, 0.0000000000000000, 0.0006095200000000 ] - [ 0.0016266700000000, 0.0003102800000000, 0.0003468800000000 ] - [ -0.0080265600000000, -0.0006170800000000, 0.0004682200000000 ] - [ -0.0080265600000000, 0.0006170800000000, 0.0004682200000000 ] - [ -0.0026581300000000, 0.0008433400000000, 0.0005778500000000 ] - [ -0.0026581300000000, -0.0008433400000000, 0.0005778500000000 ] - [ 0.0045677800000000, 0.0000000000000000, -0.0042968800000000 ] - [ 0.0032429700000000, 0.0014005700000000, -0.0018782600000000 ] - [ 0.0022342300000000, 0.0000000000000000, -0.0007775800000000 ] - [ 0.0032429700000000, -0.0014005700000000, -0.0018782600000000 ] - [ 0.0004759800000000, 0.0012268100000000, 0.0024056800000000 ] - [ 0.0004759800000000, -0.0012268100000000, 0.0024056800000000 ] - [ -0.0000250400000000, -0.0009396400000000, 0.0011936400000000 ] - [ -0.0000250400000000, 0.0009396400000000, 0.0011936400000000 ] - [ 0.0020662500000000, 0.0000000000000000, -0.0036006800000000 ] - [ 0.0006081500000000, -0.0026438000000000, -0.0015670400000000 ] - [ 0.0002120700000000, 0.0000000000000000, -0.0007987300000000 ] - [ 0.0006081500000000, 0.0026438000000000, -0.0015670400000000 ] - [ 0.0004293500000000, -0.0003477900000000, -0.0017829300000000 ] - [ 0.0004293500000000, 0.0003477900000000, -0.0017829300000000 ] - [ -0.0002189600000000, 0.0002348000000000, -0.0005366300000000 ] - [ -0.0002189600000000, -0.0002348000000000, -0.0005366300000000 ] - [ 0.0015547700000000, 0.0000000000000000, 0.0063346400000000 ] - [ 0.0004421900000000, 0.0021563400000000, 0.0016070900000000 ] - [ 0.0002228400000000, 0.0000000000000000, 0.0004901000000000 ] - [ 0.0004421900000000, -0.0021563400000000, 0.0016070900000000 ] - [ 0.0019025200000000, -0.0003448300000000, -0.0025482500000000 ] - [ 0.0019025200000000, 0.0003448300000000, -0.0025482500000000 ] - [ 0.0010739300000000, 0.0001627600000000, -0.0030205200000000 ] - [ 0.0010739300000000, -0.0001627600000000, -0.0030205200000000 ] - [ -0.0018489200000000, 0.0000000000000000, 0.0047409600000000 ] - [ -0.0013195000000000, 0.0008054200000000, 0.0039208300000000 ] - [ -0.0009649700000000, 0.0000000000000000, 0.0034132900000000 ] - [ -0.0013195000000000, -0.0008054200000000, 0.0039208300000000 ] - [ -0.0057187800000000, 0.0010542800000000, 0.0034182600000000 ] - [ -0.0057187800000000, -0.0010542800000000, 0.0034182600000000 ] - [ 0.0002913500000000, -0.0006865500000000, 0.0025690800000000 ] - [ 0.0002913500000000, 0.0006865500000000, 0.0025690800000000 ] - [ 0.0027567500000000, 0.0000000000000000, -0.0005005300000000 ] - [ 0.0007229500000000, -0.0017863100000000, -0.0018529200000000 ] - [ -0.0004733500000000, 0.0000000000000000, -0.0027547000000000 ] - [ 0.0007229500000000, 0.0017863100000000, -0.0018529200000000 ] - [ 0.0011024300000000, 0.0000000000000000, 0.0006380600000000 ] - [ 0.0006864400000000, -0.0001799400000000, 0.0006534300000000 ] - [ 0.0003189100000000, 0.0000000000000000, 0.0006766500000000 ] - [ 0.0006864400000000, 0.0001799400000000, 0.0006534300000000 ] - [ -0.0068585800000000, 0.0006745400000000, -0.0009886900000000 ] - [ -0.0068585800000000, -0.0006745400000000, -0.0009886900000000 ] - [ -0.0005889400000000, -0.0002272500000000, -0.0006121800000000 ] - [ -0.0005889400000000, 0.0002272500000000, -0.0006121800000000 ] - [ -0.0043379700000000, 0.0000000000000000, -0.0017061700000000 ] - [ -0.0020047000000000, 0.0003625400000000, -0.0004748100000000 ] - [ -0.0005641200000000, 0.0000000000000000, -0.0005913400000000 ] - [ -0.0020047000000000, -0.0003625400000000, -0.0004748100000000 ] - [ 0.0061843600000000, -0.0014701300000000, 0.0009337200000000 ] - [ 0.0061843600000000, 0.0014701300000000, 0.0009337200000000 ] - [ 0.0013722100000000, 0.0007981200000000, 0.0007837700000000 ] - [ 0.0013722100000000, -0.0007981200000000, 0.0007837700000000 ] - [ 0.0813816900000000, 0.0000000000000000, -0.0033941500000000 ] - [ 0.0076964900000000, -0.0000482000000000, -0.0017101800000000 ] - [ 0.0002062900000000, 0.0000000000000000, -0.0020478500000000 ] - [ 0.0076964900000000, 0.0000482000000000, -0.0017101800000000 ] - [ -0.0019536700000000, 0.0000329200000000, 0.0019508200000000 ] - [ -0.0019536700000000, -0.0000329200000000, 0.0019508200000000 ] - [ -0.0003675100000000, -0.0000133900000000, 0.0020722900000000 ] - [ -0.0003675100000000, 0.0000133900000000, 0.0020722900000000 ] - [ -0.0057366500000000, 0.0000000000000000, 0.0026526700000000 ] - [ -0.0020376300000000, 0.0000247900000000, 0.0020149400000000 ] - [ -0.0009734300000000, 0.0000000000000000, 0.0020256100000000 ] - [ -0.0020376300000000, -0.0000247900000000, 0.0020149400000000 ] - [ 0.0019059600000000, 0.0000215100000000, -0.0020870800000000 ] - [ 0.0019059600000000, -0.0000215100000000, -0.0020870800000000 ] - [ 0.0010277400000000, 0.0000116900000000, -0.0022319600000000 ] - [ 0.0010277400000000, -0.0000116900000000, -0.0022319600000000 ] - [ -0.0041691900000000, -0.0004672500000000, -0.0010635600000000 ] - [ -0.0041691900000000, 0.0004672500000000, -0.0010635600000000 ] - [ -0.0036282600000000, 0.0002076300000000, -0.0011883600000000 ] - [ -0.0036282600000000, -0.0002076300000000, -0.0011883600000000 ] - [ 0.0019604600000000, 0.0000000000000000, 0.0204019300000000 ] - [ 0.0038659300000000, 0.0015070200000000, 0.0022105700000000 ] - [ 0.0035757300000000, 0.0000000000000000, 0.0010634400000000 ] - [ 0.0038659300000000, -0.0015070200000000, 0.0022105700000000 ] - [ -0.0026703100000000, 0.0030911100000000, 0.0092938700000000 ] - [ -0.0026703100000000, -0.0030911100000000, 0.0092938700000000 ] - [ -0.0027692000000000, -0.0007229300000000, 0.0014379000000000 ] - [ -0.0027692000000000, 0.0007229300000000, 0.0014379000000000 ] - [ -0.0292949600000000, 0.0000000000000000, 0.0036207700000000 ] - [ -0.0007016800000000, -0.0050547300000000, -0.0015385900000000 ] - [ 0.0030548200000000, 0.0000000000000000, -0.0007877000000000 ] - [ -0.0007016800000000, 0.0050547300000000, -0.0015385900000000 ] - [ 0.0000433600000000, 0.0000000000000000, 0.0031803400000000 ] - [ 0.0004571100000000, -0.0006259000000000, 0.0032637300000000 ] - [ 0.0007218300000000, 0.0000000000000000, 0.0032422100000000 ] - [ 0.0004571100000000, 0.0006259000000000, 0.0032637300000000 ] - [ -0.0000159600000000, 0.0068030000000000, -0.0119648000000000 ] - [ -0.0000159600000000, -0.0068030000000000, -0.0119648000000000 ] - [ -0.0004901500000000, -0.0008303000000000, -0.0037735500000000 ] - [ -0.0004901500000000, 0.0008303000000000, -0.0037735500000000 ] - [ -0.0011631600000000, 0.0000000000000000, -0.0185168500000000 ] - [ 0.0012268700000000, 0.0039879700000000, -0.0060625900000000 ] - [ 0.0014497300000000, 0.0000000000000000, -0.0034348700000000 ] - [ 0.0012268700000000, -0.0039879700000000, -0.0060625900000000 ] - [ -0.0172592100000000, -0.0108551500000000, 0.0005293100000000 ] - [ -0.0172592100000000, 0.0108551500000000, 0.0005293100000000 ] - [ -0.0019099100000000, 0.0013141300000000, 0.0035111400000000 ] - [ -0.0019099100000000, -0.0013141300000000, 0.0035111400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0024171200000000, 0.0014540700000000, -0.0002299300000000 ] - [ -0.0015070700000000, 0.0014714200000000, -0.0008919300000000 ] - [ -0.0015833300000000, -0.0014676300000000, -0.0009484900000000 ] - [ -0.0023405000000000, -0.0014728900000000, -0.0001823300000000 ] - [ 0.0019615600000000, 0.0012502500000000, 0.0005720700000000 ] - [ 0.0023360600000000, -0.0001342600000000, -0.0003125900000000 ] - [ 0.0019634000000000, -0.0009694700000000, 0.0005622800000000 ] - [ 0.0015894900000000, -0.0001416500000000, 0.0014396800000000 ] - [ -0.0033463700000000, 0.0076005900000000, 0.0021505800000000 ] - [ -0.0002887800000000, 0.0078127200000000, -0.0011754200000000 ] - [ -0.0034903400000000, -0.0028128500000000, 0.0014327800000000 ] - [ -0.0004529400000000, -0.0028045500000000, -0.0002944000000000 ] - [ 0.0019604600000000, 0.0033632400000000, -0.0005664200000000 ] - [ 0.0013071100000000, -0.0007619100000000, 0.0006500700000000 ] - [ 0.0019608600000000, -0.0015367800000000, -0.0005607700000000 ] - [ 0.0026160300000000, -0.0007722500000000, -0.0017749900000000 ] - [ -0.0004818100000000, 0.0015287300000000, -0.0001499200000000 ] - [ -0.0000037100000000, 0.0015362900000000, 0.0011895900000000 ] - [ -0.0000407700000000, -0.0014431900000000, 0.0009644800000000 ] - [ -0.0004439900000000, -0.0014491400000000, 0.0000795800000000 ] - [ 0.0001862100000000, 0.0075631700000000, -0.0005152100000000 ] - [ 0.0026802500000000, -0.0014805800000000, -0.0009975500000000 ] - [ 0.0002443500000000, -0.0016332500000000, -0.0005219400000000 ] - [ -0.0021738300000000, -0.0014827500000000, -0.0000512000000000 ] - [ 0.0004799000000000, 0.0006958500000000, -0.0016895100000000 ] - [ -0.0009654700000000, 0.0007004800000000, 0.0006527100000000 ] - [ -0.0004788700000000, -0.0006923600000000, -0.0001402100000000 ] - [ -0.0000083300000000, -0.0006956900000000, -0.0008968000000000 ] - [ 0.0002843900000000, 0.0070526000000000, 0.0005430300000000 ] - [ -0.0014572700000000, -0.0014673600000000, -0.0012902700000000 ] - [ 0.0002414500000000, -0.0015224700000000, 0.0005181000000000 ] - [ 0.0019261600000000, -0.0014697100000000, 0.0023165800000000 ] - [ 0.0015171600000000, 0.0007915000000000, -0.0023382300000000 ] - [ 0.0000872000000000, 0.0008032100000000, -0.0037403500000000 ] - [ 0.0005764500000000, -0.0008005700000000, -0.0033889100000000 ] - [ 0.0010267400000000, -0.0008037800000000, -0.0026996600000000 ] - [ -0.0008032800000000, 0.0023336800000000, 0.0030467400000000 ] - [ -0.0011813300000000, -0.0004553700000000, 0.0023078200000000 ] - [ -0.0008033100000000, -0.0014209300000000, 0.0030406400000000 ] - [ -0.0004230800000000, -0.0004670200000000, 0.0037785400000000 ] - [ 0.0018598500000000, 0.0076346300000000, 0.0048488300000000 ] - [ -0.0004556600000000, 0.0078600200000000, 0.0009600500000000 ] - [ 0.0019742000000000, -0.0027638500000000, 0.0044406500000000 ] - [ -0.0003552200000000, -0.0027557800000000, 0.0016608200000000 ] - [ -0.0008022900000000, 0.0031717700000000, -0.0030467200000000 ] - [ 0.0003608500000000, -0.0006823700000000, -0.0026503400000000 ] - [ -0.0008002900000000, -0.0016791900000000, -0.0030410400000000 ] - [ -0.0019631200000000, -0.0006947000000000, -0.0034361200000000 ] - [ -0.0000281000000000, 0.0009458400000000, 0.0005793500000000 ] - [ -0.0001894300000000, -0.0000359800000000, 0.0005480000000000 ] - [ -0.0000285900000000, -0.0008632600000000, 0.0005784400000000 ] - [ 0.0001327700000000, -0.0000413600000000, 0.0006098300000000 ] - [ -0.0010512700000000, 0.0024904700000000, 0.0023486400000000 ] - [ 0.0010777800000000, 0.0026173200000000, -0.0033703300000000 ] - [ 0.0003215900000000, -0.0023306500000000, -0.0018953300000000 ] - [ -0.0002607500000000, -0.0023289300000000, 0.0007207800000000 ] - [ -0.0000278100000000, 0.0039792400000000, -0.0005913200000000 ] - [ -0.0003923900000000, -0.0009771200000000, 0.0008021300000000 ] - [ -0.0000289100000000, -0.0014421500000000, -0.0005759100000000 ] - [ 0.0003362200000000, -0.0009817600000000, -0.0019504500000000 ] - [ -0.0004823800000000, 0.0017237400000000, 0.0009309000000000 ] - [ 0.0005368500000000, 0.0017403600000000, 0.0002197200000000 ] - [ -0.0001333700000000, -0.0016709900000000, 0.0003580000000000 ] - [ 0.0001898900000000, -0.0016754200000000, 0.0007964700000000 ] - [ -0.0005357900000000, -0.0791406300000000, -0.0018383900000000 ] - [ -0.0004857800000000, 0.0238893000000000, -0.0020093300000000 ] - [ -0.0004909000000000, 0.0035099200000000, -0.0021159000000000 ] - [ -0.0004996900000000, 0.0235102600000000, -0.0022130100000000 ] - [ 0.0004542800000000, -0.0007575900000000, 0.0025171700000000 ] - [ 0.0005289200000000, -0.0007617400000000, 0.0017176600000000 ] - [ 0.0005057700000000, 0.0007671200000000, 0.0018194300000000 ] - [ 0.0004761400000000, 0.0007704400000000, 0.0024126100000000 ] - [ -0.0004902800000000, -0.0011792200000000, 0.0021113700000000 ] - [ -0.0004686700000000, 0.0000737500000000, 0.0027116700000000 ] - [ -0.0004905600000000, 0.0011028600000000, 0.0021185500000000 ] - [ -0.0005118100000000, 0.0000846700000000, 0.0015261700000000 ] - [ 0.0004685100000000, -0.0007959600000000, -0.0023496600000000 ] - [ 0.0005112800000000, -0.0008033400000000, -0.0018866100000000 ] - [ 0.0004783200000000, 0.0008131300000000, -0.0021473400000000 ] - [ 0.0005026300000000, 0.0008165200000000, -0.0020876900000000 ] - [ -0.0031269500000000, -0.0009266500000000, -0.0010487600000000 ] - [ -0.0035311400000000, -0.0009345600000000, -0.0007951200000000 ] - [ -0.0035153700000000, 0.0009325600000000, -0.0008433600000000 ] - [ -0.0031461200000000, 0.0009374500000000, -0.0009957500000000 ] - [ 0.0033588100000000, -0.0107616800000000, 0.0008469400000000 ] - [ 0.0007916200000000, 0.0027372900000000, 0.0039988700000000 ] - [ 0.0033263300000000, 0.0027188500000000, 0.0009234100000000 ] - [ 0.0058642300000000, 0.0027534600000000, -0.0021398300000000 ] - [ -0.0066261900000000, -0.0011408100000000, 0.0085349300000000 ] - [ -0.0000254400000000, -0.0011683600000000, -0.0067169700000000 ] - [ -0.0029324500000000, 0.0021115100000000, -0.0001875300000000 ] - [ -0.0037239800000000, 0.0021146500000000, 0.0020131200000000 ] - [ 0.0032848600000000, -0.0123234300000000, -0.0008949500000000 ] - [ 0.0070358500000000, 0.0033254700000000, -0.0008956500000000 ] - [ 0.0033346900000000, 0.0032402300000000, -0.0009179100000000 ] - [ -0.0003533600000000, 0.0033349200000000, -0.0009494300000000 ] - [ 0.0010353800000000, -0.0019336300000000, 0.0033829400000000 ] - [ 0.0014245700000000, 0.0002451600000000, 0.0034943100000000 ] - [ 0.0010375300000000, 0.0014275900000000, 0.0033874800000000 ] - [ 0.0006484400000000, 0.0002544400000000, 0.0032774300000000 ] - [ -0.0069828800000000, -0.0010838100000000, -0.0102984000000000 ] - [ 0.0049294800000000, -0.0011473800000000, 0.0035308800000000 ] - [ -0.0004888500000000, 0.0024395500000000, -0.0023125900000000 ] - [ -0.0015792000000000, 0.0024417700000000, -0.0044503600000000 ] - [ 0.0010582700000000, -0.0108889200000000, -0.0033526300000000 ] - [ -0.0006729900000000, 0.0031967500000000, -0.0071967500000000 ] - [ 0.0010342800000000, 0.0030636100000000, -0.0033934700000000 ] - [ 0.0027360400000000, 0.0032086300000000, 0.0004096600000000 ] - [ 0.0089158000000000, -0.0011577000000000, 0.0032071800000000 ] - [ -0.0110243500000000, -0.0012249900000000, 0.0035897800000000 ] - [ -0.0019816500000000, 0.0026337300000000, 0.0031354300000000 ] - [ -0.0001017800000000, 0.0026355700000000, 0.0036371100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000779600000000, 0.0015779500000000, -0.0020530400000000 ] - [ 0.0000779600000000, -0.0015779500000000, -0.0020530400000000 ] - [ -0.0012302600000000, -0.0009595400000000, -0.0009547000000000 ] - [ -0.0012302600000000, 0.0009595400000000, -0.0009547000000000 ] - [ 0.0021201500000000, 0.0000000000000000, -0.0034598900000000 ] - [ 0.0019453100000000, -0.0002618900000000, -0.0009295000000000 ] - [ 0.0018817100000000, 0.0000000000000000, 0.0001232200000000 ] - [ 0.0019453100000000, 0.0002618900000000, -0.0009295000000000 ] - [ -0.0025688000000000, 0.0013275200000000, 0.0073084200000000 ] - [ -0.0025688000000000, -0.0013275200000000, 0.0073084200000000 ] - [ -0.0021497100000000, 0.0003292000000000, 0.0010280700000000 ] - [ -0.0021497100000000, -0.0003292000000000, 0.0010280700000000 ] - [ 0.0040408000000000, 0.0000000000000000, -0.0002312800000000 ] - [ 0.0026456000000000, 0.0011383600000000, -0.0004236700000000 ] - [ 0.0021278700000000, 0.0000000000000000, -0.0004349100000000 ] - [ 0.0026456000000000, -0.0011383600000000, -0.0004236700000000 ] - [ -0.0015270400000000, -0.0015853100000000, -0.0027519300000000 ] - [ -0.0015270400000000, 0.0015853100000000, -0.0027519300000000 ] - [ -0.0005809700000000, 0.0008090000000000, -0.0005098700000000 ] - [ -0.0005809700000000, -0.0008090000000000, -0.0005098700000000 ] - [ 0.0021274700000000, 0.0000000000000000, 0.0066794100000000 ] - [ 0.0009245900000000, -0.0002881900000000, 0.0016873400000000 ] - [ 0.0003732400000000, 0.0000000000000000, 0.0001375100000000 ] - [ 0.0009245900000000, 0.0002881900000000, 0.0016873400000000 ] - [ 0.0005208500000000, -0.0001426700000000, -0.0027372900000000 ] - [ 0.0005208500000000, 0.0001426700000000, -0.0027372900000000 ] - [ -0.0001098700000000, -0.0000324300000000, -0.0012738500000000 ] - [ -0.0001098700000000, 0.0000324300000000, -0.0012738500000000 ] - [ -0.0051935400000000, 0.0000000000000000, 0.0042915700000000 ] - [ -0.0006791700000000, -0.0015922300000000, 0.0023690500000000 ] - [ 0.0000851700000000, 0.0000000000000000, 0.0011083000000000 ] - [ -0.0006791700000000, 0.0015922300000000, 0.0023690500000000 ] - [ -0.0004703500000000, 0.0005452600000000, -0.0047749200000000 ] - [ -0.0004703500000000, -0.0005452600000000, -0.0047749200000000 ] - [ 0.0006783100000000, -0.0001973700000000, -0.0033929900000000 ] - [ 0.0006783100000000, 0.0001973700000000, -0.0033929900000000 ] - [ -0.0017057300000000, 0.0000000000000000, -0.0005124700000000 ] - [ -0.0010723900000000, -0.0013346300000000, 0.0013104300000000 ] - [ -0.0007704700000000, 0.0000000000000000, 0.0026310400000000 ] - [ -0.0010723900000000, 0.0013346300000000, 0.0013104300000000 ] - [ 0.0011686400000000, 0.0005986900000000, 0.0100435500000000 ] - [ 0.0011686400000000, -0.0005986900000000, 0.0100435500000000 ] - [ 0.0009591000000000, 0.0007145500000000, 0.0037059800000000 ] - [ 0.0009591000000000, -0.0007145500000000, 0.0037059800000000 ] - [ -0.0034284200000000, 0.0000000000000000, -0.0019761100000000 ] - [ -0.0018346100000000, 0.0007753500000000, -0.0024688900000000 ] - [ -0.0008585300000000, 0.0000000000000000, -0.0027466900000000 ] - [ -0.0018346100000000, -0.0007753500000000, -0.0024688900000000 ] - [ -0.0002021000000000, 0.0000000000000000, -0.0006519400000000 ] - [ -0.0000761800000000, -0.0001226000000000, -0.0003035600000000 ] - [ 0.0000058600000000, 0.0000000000000000, 0.0000783100000000 ] - [ -0.0000761800000000, 0.0001226000000000, -0.0003035600000000 ] - [ 0.0017827200000000, 0.0037758400000000, 0.0005602000000000 ] - [ 0.0017827200000000, -0.0037758400000000, 0.0005602000000000 ] - [ -0.0002698000000000, -0.0010071200000000, 0.0001107600000000 ] - [ -0.0002698000000000, 0.0010071200000000, 0.0001107600000000 ] - [ 0.0012181100000000, 0.0000000000000000, -0.0089608100000000 ] - [ 0.0002557100000000, 0.0015391300000000, -0.0018922600000000 ] - [ -0.0000982700000000, 0.0000000000000000, -0.0009403700000000 ] - [ 0.0002557100000000, -0.0015391300000000, -0.0018922600000000 ] - [ -0.0002332700000000, 0.0000495000000000, 0.0024450000000000 ] - [ -0.0002332700000000, -0.0000495000000000, 0.0024450000000000 ] - [ 0.0002567700000000, 0.0003182300000000, 0.0013451400000000 ] - [ 0.0002567700000000, -0.0003182300000000, 0.0013451400000000 ] - [ 0.0010607800000000, 0.0000000000000000, -0.0681486500000000 ] - [ -0.0008889000000000, -0.0001530500000000, -0.0096772600000000 ] - [ -0.0005601500000000, 0.0000000000000000, -0.0028281400000000 ] - [ -0.0008889000000000, 0.0001530500000000, -0.0096772600000000 ] - [ 0.0006517300000000, 0.0003982100000000, 0.0029574600000000 ] - [ 0.0006517300000000, -0.0003982100000000, 0.0029574600000000 ] - [ 0.0005357500000000, -0.0002965500000000, 0.0024838300000000 ] - [ 0.0005357500000000, 0.0002965500000000, 0.0024838300000000 ] - [ 0.0000330800000000, 0.0000000000000000, 0.0018571500000000 ] - [ -0.0005980800000000, 0.0005936900000000, 0.0015429100000000 ] - [ -0.0005836800000000, 0.0000000000000000, 0.0017869800000000 ] - [ -0.0005980800000000, -0.0005936900000000, 0.0015429100000000 ] - [ 0.0005257100000000, 0.0002255200000000, 0.0012614900000000 ] - [ 0.0005257100000000, -0.0002255200000000, 0.0012614900000000 ] - [ 0.0003771100000000, 0.0000315400000000, -0.0012228700000000 ] - [ 0.0003771100000000, -0.0000315400000000, -0.0012228700000000 ] - [ -0.0034567600000000, -0.0005442500000000, 0.0022902200000000 ] - [ -0.0034567600000000, 0.0005442500000000, 0.0022902200000000 ] - [ -0.0033842700000000, 0.0002692300000000, 0.0002826100000000 ] - [ -0.0033842700000000, -0.0002692300000000, 0.0002826100000000 ] - [ -0.0140068200000000, 0.0000000000000000, 0.0212316700000000 ] - [ 0.0005208600000000, 0.0049345200000000, 0.0019381000000000 ] - [ 0.0032628100000000, 0.0000000000000000, 0.0007772200000000 ] - [ 0.0005208600000000, -0.0049345200000000, 0.0019381000000000 ] - [ -0.0093885800000000, 0.0058068700000000, 0.0075543200000000 ] - [ -0.0093885800000000, -0.0058068700000000, 0.0075543200000000 ] - [ -0.0035873200000000, -0.0009788600000000, 0.0011613300000000 ] - [ -0.0035873200000000, 0.0009788600000000, 0.0011613300000000 ] - [ -0.0015527000000000, 0.0000000000000000, -0.0108497000000000 ] - [ 0.0023355300000000, -0.0018127600000000, -0.0032529500000000 ] - [ 0.0033241800000000, 0.0000000000000000, -0.0016204300000000 ] - [ 0.0023355300000000, 0.0018127600000000, -0.0032529500000000 ] - [ 0.0014681200000000, 0.0000000000000000, 0.0062786500000000 ] - [ 0.0012483700000000, 0.0002575600000000, 0.0049469400000000 ] - [ 0.0011048800000000, 0.0000000000000000, 0.0039965900000000 ] - [ 0.0012483700000000, -0.0002575600000000, 0.0049469400000000 ] - [ 0.0075394100000000, -0.0079764600000000, 0.0056580100000000 ] - [ 0.0075394100000000, 0.0079764600000000, 0.0056580100000000 ] - [ -0.0006511300000000, 0.0010468200000000, -0.0034013100000000 ] - [ -0.0006511300000000, -0.0010468200000000, -0.0034013100000000 ] - [ 0.0141222600000000, 0.0000000000000000, 0.0143997900000000 ] - [ 0.0023065900000000, -0.0044528900000000, -0.0007277200000000 ] - [ 0.0011045000000000, 0.0000000000000000, -0.0033178400000000 ] - [ 0.0023065900000000, 0.0044528900000000, -0.0007277200000000 ] - [ 0.0032130300000000, -0.0000043600000000, -0.0029174400000000 ] - [ 0.0032130300000000, 0.0000043600000000, -0.0029174400000000 ] - [ -0.0009624700000000, -0.0002617200000000, 0.0023257800000000 ] - [ -0.0009624700000000, 0.0002617200000000, 0.0023257800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0039818800000000, -0.0015642500000000, 0.0009278100000000 ] - [ -0.0039818800000000, 0.0015642500000000, 0.0009278100000000 ] - [ -0.0026904400000000, 0.0009568200000000, -0.0001701100000000 ] - [ -0.0026904400000000, -0.0009568200000000, -0.0001701100000000 ] - [ 0.0018051500000000, 0.0000000000000000, 0.0045593700000000 ] - [ 0.0019801300000000, 0.0002546600000000, 0.0020550000000000 ] - [ 0.0020426300000000, 0.0000000000000000, 0.0010032900000000 ] - [ 0.0019801300000000, -0.0002546600000000, 0.0020550000000000 ] - [ -0.0012286500000000, -0.0014267600000000, -0.0062448900000000 ] - [ -0.0012286500000000, 0.0014267600000000, -0.0062448900000000 ] - [ -0.0017723000000000, -0.0003217000000000, 0.0000953800000000 ] - [ -0.0017723000000000, 0.0003217000000000, 0.0000953800000000 ] - [ -0.0001246700000000, 0.0000000000000000, -0.0009117000000000 ] - [ 0.0012800100000000, -0.0011355900000000, -0.0007169900000000 ] - [ 0.0017966700000000, 0.0000000000000000, -0.0006941200000000 ] - [ 0.0012800100000000, 0.0011355900000000, -0.0007169900000000 ] - [ 0.0010470300000000, 0.0016056200000000, 0.0037899200000000 ] - [ 0.0010470300000000, -0.0016056200000000, 0.0037899200000000 ] - [ 0.0000934200000000, -0.0008060300000000, 0.0015447200000000 ] - [ 0.0000934200000000, 0.0008060300000000, 0.0015447200000000 ] - [ -0.0017042800000000, 0.0000000000000000, -0.0076678300000000 ] - [ -0.0004393000000000, 0.0002895500000000, -0.0027169600000000 ] - [ 0.0001127900000000, 0.0000000000000000, -0.0011758500000000 ] - [ -0.0004393000000000, -0.0002895500000000, -0.0027169600000000 ] - [ -0.0010088500000000, 0.0001478800000000, 0.0016896200000000 ] - [ -0.0010088500000000, -0.0001478800000000, 0.0016896200000000 ] - [ -0.0003751100000000, 0.0000304100000000, 0.0002271000000000 ] - [ -0.0003751100000000, -0.0000304100000000, 0.0002271000000000 ] - [ 0.0057564800000000, 0.0000000000000000, -0.0031166200000000 ] - [ 0.0011599900000000, 0.0015856500000000, -0.0013066500000000 ] - [ 0.0003987400000000, 0.0000000000000000, -0.0000611600000000 ] - [ 0.0011599900000000, -0.0015856500000000, -0.0013066500000000 ] - [ 0.0020622900000000, -0.0005434700000000, -0.0013123000000000 ] - [ 0.0020622900000000, 0.0005434700000000, -0.0013123000000000 ] - [ 0.0009243100000000, 0.0001951000000000, -0.0026904100000000 ] - [ 0.0009243100000000, -0.0001951000000000, -0.0026904100000000 ] - [ 0.0000858000000000, 0.0000000000000000, 0.0065797400000000 ] - [ -0.0005340400000000, 0.0013230100000000, 0.0047717200000000 ] - [ -0.0008333800000000, 0.0000000000000000, 0.0034544800000000 ] - [ -0.0005340400000000, -0.0013230100000000, 0.0047717200000000 ] - [ 0.0002396000000000, -0.0008561100000000, -0.0041737800000000 ] - [ 0.0002396000000000, 0.0008561100000000, -0.0041737800000000 ] - [ 0.0006420400000000, -0.0007113800000000, 0.0023731600000000 ] - [ 0.0006420400000000, 0.0007113800000000, 0.0023731600000000 ] - [ 0.0018351700000000, 0.0000000000000000, -0.0041232500000000 ] - [ 0.0002254000000000, -0.0007701300000000, -0.0036219900000000 ] - [ -0.0007455300000000, 0.0000000000000000, -0.0033392700000000 ] - [ 0.0002254000000000, 0.0007701300000000, -0.0036219900000000 ] - [ 0.0001468600000000, 0.0000000000000000, 0.0018028000000000 ] - [ 0.0000220000000000, 0.0001169800000000, 0.0014559300000000 ] - [ -0.0000609100000000, 0.0000000000000000, 0.0010747100000000 ] - [ 0.0000220000000000, -0.0001169800000000, 0.0014559300000000 ] - [ -0.0017399000000000, -0.0039356900000000, -0.0014775700000000 ] - [ -0.0017399000000000, 0.0039356900000000, -0.0014775700000000 ] - [ 0.0003239400000000, 0.0010026900000000, -0.0012594200000000 ] - [ 0.0003239400000000, -0.0010026900000000, -0.0012594200000000 ] - [ -0.0012950300000000, 0.0000000000000000, 0.0078579100000000 ] - [ -0.0003120400000000, -0.0015455200000000, 0.0007299500000000 ] - [ 0.0000419100000000, 0.0000000000000000, -0.0002193100000000 ] - [ -0.0003120400000000, 0.0015455200000000, 0.0007299500000000 ] - [ 0.0002961500000000, -0.0000544300000000, -0.0012807800000000 ] - [ 0.0002961500000000, 0.0000544300000000, -0.0012807800000000 ] - [ -0.0001950400000000, -0.0003114600000000, -0.0001841900000000 ] - [ -0.0001950400000000, 0.0003114600000000, -0.0001841900000000 ] - [ -0.0017628300000000, 0.0000000000000000, 0.0636501100000000 ] - [ -0.0000840100000000, 0.0000509600000000, 0.0054228500000000 ] - [ -0.0004207900000000, 0.0000000000000000, -0.0014095100000000 ] - [ -0.0000840100000000, -0.0000509600000000, 0.0054228500000000 ] - [ 0.0003272400000000, -0.0004015700000000, 0.0012848700000000 ] - [ 0.0003272400000000, 0.0004015700000000, 0.0012848700000000 ] - [ 0.0004460100000000, 0.0002966400000000, 0.0017548000000000 ] - [ 0.0004460100000000, -0.0002966400000000, 0.0017548000000000 ] - [ -0.0010119800000000, 0.0000000000000000, 0.0023602300000000 ] - [ -0.0003849300000000, -0.0005917400000000, 0.0026825300000000 ] - [ -0.0003979600000000, 0.0000000000000000, 0.0024424500000000 ] - [ -0.0003849300000000, 0.0005917400000000, 0.0026825300000000 ] - [ 0.0004567400000000, -0.0002376800000000, -0.0054916000000000 ] - [ 0.0004567400000000, 0.0002376800000000, -0.0054916000000000 ] - [ 0.0006039800000000, -0.0000277900000000, -0.0030079800000000 ] - [ 0.0006039800000000, 0.0000277900000000, -0.0030079800000000 ] - [ -0.0032109500000000, 0.0005346200000000, -0.0041252200000000 ] - [ -0.0032109500000000, -0.0005346200000000, -0.0041252200000000 ] - [ -0.0032773400000000, -0.0002633200000000, -0.0021188000000000 ] - [ -0.0032773400000000, 0.0002633200000000, -0.0021188000000000 ] - [ 0.0204266300000000, 0.0000000000000000, -0.0192086100000000 ] - [ 0.0061228400000000, -0.0049014000000000, -0.0001008200000000 ] - [ 0.0033969000000000, 0.0000000000000000, 0.0010585600000000 ] - [ 0.0061228400000000, 0.0049014000000000, -0.0001008200000000 ] - [ 0.0027926300000000, -0.0058689600000000, -0.0057113700000000 ] - [ 0.0027926300000000, 0.0058689600000000, -0.0057113700000000 ] - [ -0.0030710300000000, 0.0009779400000000, 0.0006879800000000 ] - [ -0.0030710300000000, -0.0009779400000000, 0.0006879800000000 ] - [ 0.0081028900000000, 0.0000000000000000, 0.0090250300000000 ] - [ 0.0043061000000000, 0.0017851000000000, 0.0013993800000000 ] - [ 0.0033350100000000, 0.0000000000000000, -0.0002223900000000 ] - [ 0.0043061000000000, -0.0017851000000000, 0.0013993800000000 ] - [ 0.0006156600000000, 0.0000000000000000, 0.0005001300000000 ] - [ 0.0008267800000000, -0.0002498800000000, 0.0018301500000000 ] - [ 0.0009687900000000, 0.0000000000000000, 0.0027793100000000 ] - [ 0.0008267800000000, 0.0002498800000000, 0.0018301500000000 ] - [ -0.0095019800000000, 0.0078848000000000, -0.0123666200000000 ] - [ -0.0095019800000000, -0.0078848000000000, -0.0123666200000000 ] - [ -0.0014196700000000, -0.0010417800000000, -0.0033794100000000 ] - [ -0.0014196700000000, 0.0010417800000000, -0.0033794100000000 ] - [ -0.0122022200000000, 0.0000000000000000, -0.0213158800000000 ] - [ -0.0002359000000000, 0.0044590500000000, -0.0060305500000000 ] - [ 0.0009675900000000, 0.0000000000000000, -0.0034523400000000 ] - [ -0.0002359000000000, -0.0044590500000000, -0.0060305500000000 ] - [ -0.0052425400000000, 0.0000280100000000, 0.0097045000000000 ] - [ -0.0052425400000000, -0.0000280100000000, 0.0097045000000000 ] - [ -0.0011107500000000, 0.0002591600000000, 0.0044459000000000 ] - [ -0.0011107500000000, -0.0002591600000000, 0.0044459000000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0133712900000000, 0.0000000000000000, -0.0075399900000000 ] - [ 0.0012431100000000, -0.0013971600000000, 0.0001022800000000 ] - [ -0.0015373900000000, 0.0000000000000000, -0.0005289000000000 ] - [ 0.0012431100000000, 0.0013971600000000, 0.0001022800000000 ] - [ 0.0166609500000000, 0.0021398900000000, 0.0002094600000000 ] - [ 0.0034527500000000, -0.0001237300000000, 0.0003131500000000 ] - [ 0.0034527500000000, 0.0001237300000000, 0.0003131500000000 ] - [ 0.0166609500000000, -0.0021398900000000, 0.0002094600000000 ] - [ -0.0027606100000000, 0.0000000000000000, 0.0008498300000000 ] - [ -0.0025645400000000, 0.0001379800000000, 0.0007281600000000 ] - [ -0.0023313200000000, 0.0000000000000000, 0.0006815500000000 ] - [ -0.0025645400000000, -0.0001379800000000, 0.0007281600000000 ] - [ 0.0000355000000000, 0.0006044200000000, 0.0003567700000000 ] - [ 0.0011690500000000, 0.0003836900000000, -0.0002845400000000 ] - [ 0.0011690500000000, -0.0003836900000000, -0.0002845400000000 ] - [ 0.0000355000000000, -0.0006044200000000, 0.0003567700000000 ] - [ 0.0191805700000000, 0.0000000000000000, 0.0143481100000000 ] - [ 0.0023560200000000, -0.0018528100000000, -0.0003219800000000 ] - [ 0.0000690300000000, 0.0000000000000000, 0.0006024100000000 ] - [ 0.0023560200000000, 0.0018528100000000, -0.0003219800000000 ] - [ 0.0022209200000000, 0.0001476900000000, 0.0011075600000000 ] - [ 0.0005422600000000, -0.0001542600000000, -0.0003307900000000 ] - [ 0.0005422600000000, 0.0001542600000000, -0.0003307900000000 ] - [ 0.0022209200000000, -0.0001476900000000, 0.0011075600000000 ] - [ -0.0073179200000000, 0.0000000000000000, 0.0014210700000000 ] - [ -0.0028338000000000, 0.0020816900000000, 0.0005552700000000 ] - [ -0.0005920500000000, 0.0000000000000000, -0.0002974000000000 ] - [ -0.0028338000000000, -0.0020816900000000, 0.0005552700000000 ] - [ -0.0007772000000000, 0.0005380600000000, 0.0001557900000000 ] - [ -0.0001079900000000, 0.0000990700000000, 0.0005981400000000 ] - [ -0.0001079900000000, -0.0000990700000000, 0.0005981400000000 ] - [ -0.0007772000000000, -0.0005380600000000, 0.0001557900000000 ] - [ -0.0102787900000000, 0.0000000000000000, -0.0102787200000000 ] - [ -0.0007529100000000, 0.0022360500000000, -0.0047706900000000 ] - [ 0.0006256600000000, 0.0000000000000000, -0.0033809100000000 ] - [ -0.0007529100000000, -0.0022360500000000, -0.0047706900000000 ] - [ -0.0071323800000000, -0.0005149800000000, 0.0037521500000000 ] - [ -0.0018793100000000, -0.0002842300000000, 0.0035130800000000 ] - [ -0.0018793100000000, 0.0002842300000000, 0.0035130800000000 ] - [ -0.0071323800000000, 0.0005149800000000, 0.0037521500000000 ] - [ 0.0008354500000000, 0.0000000000000000, 0.0016829300000000 ] - [ 0.0010698800000000, -0.0010598600000000, 0.0021545500000000 ] - [ 0.0010463800000000, 0.0000000000000000, 0.0028252500000000 ] - [ 0.0010698800000000, 0.0010598600000000, 0.0021545500000000 ] - [ 0.0018367500000000, 0.0001579200000000, -0.0025056600000000 ] - [ 0.0001161900000000, 0.0003238600000000, -0.0026266700000000 ] - [ 0.0001161900000000, -0.0003238600000000, -0.0026266700000000 ] - [ 0.0018367500000000, -0.0001579200000000, -0.0025056600000000 ] - [ 0.0150034400000000, -0.0046167000000000, -0.0020315500000000 ] - [ 0.0013640100000000, 0.0001962300000000, 0.0000025100000000 ] - [ 0.0013640100000000, -0.0001962300000000, 0.0000025100000000 ] - [ 0.0150034400000000, 0.0046167000000000, -0.0020315500000000 ] - [ -0.0032594000000000, 0.0000000000000000, 0.0011921900000000 ] - [ -0.0010422300000000, -0.0009740900000000, -0.0000032300000000 ] - [ -0.0000976400000000, 0.0000000000000000, -0.0005960100000000 ] - [ -0.0010422300000000, 0.0009740900000000, -0.0000032300000000 ] - [ -0.0025390200000000, -0.0009929400000000, -0.0025989200000000 ] - [ -0.0005982300000000, -0.0003406000000000, -0.0010651400000000 ] - [ -0.0005982300000000, 0.0003406000000000, -0.0010651400000000 ] - [ -0.0025390200000000, 0.0009929400000000, -0.0025989200000000 ] - [ 0.0004504600000000, 0.0000000000000000, 0.0000876900000000 ] - [ 0.0002474900000000, 0.0003807600000000, 0.0002917500000000 ] - [ 0.0001004100000000, 0.0000000000000000, 0.0005831600000000 ] - [ 0.0002474900000000, -0.0003807600000000, 0.0002917500000000 ] - [ 0.0003450300000000, 0.0002032700000000, -0.0022402400000000 ] - [ -0.0001935100000000, 0.0001843600000000, -0.0021699500000000 ] - [ -0.0001935100000000, -0.0001843600000000, -0.0021699500000000 ] - [ 0.0003450300000000, -0.0002032700000000, -0.0022402400000000 ] - [ 0.0019633900000000, 0.0000000000000000, -0.0150704500000000 ] - [ -0.0000229400000000, -0.0025361400000000, -0.0006851200000000 ] - [ 0.0002488800000000, 0.0000000000000000, 0.0020498200000000 ] - [ -0.0000229400000000, 0.0025361400000000, -0.0006851200000000 ] - [ -0.0011344700000000, -0.0033001900000000, 0.0081973600000000 ] - [ -0.0010517400000000, -0.0003968000000000, 0.0023749100000000 ] - [ -0.0010517400000000, 0.0003968000000000, 0.0023749100000000 ] - [ -0.0011344700000000, 0.0033001900000000, 0.0081973600000000 ] - [ 0.0335127800000000, 0.0000000000000000, 0.0027448700000000 ] - [ 0.0045167500000000, 0.0037044700000000, -0.0011318800000000 ] - [ 0.0007635900000000, 0.0000000000000000, -0.0021119400000000 ] - [ 0.0045167500000000, -0.0037044700000000, -0.0011318800000000 ] - [ -0.1231446200000000, 0.0000000000000000, 0.0168040100000000 ] - [ -0.0188994500000000, 0.0000603700000000, 0.0031002700000000 ] - [ -0.0041199200000000, 0.0000000000000000, -0.0007335000000000 ] - [ -0.0188994500000000, -0.0000603700000000, 0.0031002700000000 ] - [ 0.0021406600000000, 0.0039340300000000, -0.0147831000000000 ] - [ 0.0030770500000000, 0.0010180300000000, 0.0005529800000000 ] - [ 0.0030770500000000, -0.0010180300000000, 0.0005529800000000 ] - [ 0.0021406600000000, -0.0039340300000000, -0.0147831000000000 ] - [ 0.0004735500000000, 0.0000000000000000, 0.0008414500000000 ] - [ -0.0011632300000000, 0.0002823100000000, 0.0007767600000000 ] - [ -0.0025684200000000, 0.0000000000000000, 0.0009440300000000 ] - [ -0.0011632300000000, -0.0002823100000000, 0.0007767600000000 ] - [ 0.0038284400000000, -0.0002498700000000, -0.0011543200000000 ] - [ 0.0035891600000000, -0.0002315400000000, -0.0011729800000000 ] - [ 0.0035891600000000, 0.0002315400000000, -0.0011729800000000 ] - [ 0.0038284400000000, 0.0002498700000000, -0.0011543200000000 ] - [ 0.0177690800000000, -0.0068513200000000, 0.0044882100000000 ] - [ 0.0018743100000000, -0.0016607700000000, 0.0035046600000000 ] - [ 0.0018743100000000, 0.0016607700000000, 0.0035046600000000 ] - [ 0.0177690800000000, 0.0068513200000000, 0.0044882100000000 ] - [ 0.0060180700000000, 0.0000000000000000, -0.0023737700000000 ] - [ 0.0012495100000000, -0.0001646900000000, -0.0034218700000000 ] - [ -0.0005058200000000, 0.0000000000000000, -0.0034688000000000 ] - [ 0.0012495100000000, 0.0001646900000000, -0.0034218700000000 ] - [ 0.0006658500000000, 0.0050463000000000, 0.0025671400000000 ] - [ 0.0005931600000000, 0.0007584300000000, -0.0030632900000000 ] - [ 0.0005931600000000, -0.0007584300000000, -0.0030632900000000 ] - [ 0.0006658500000000, -0.0050463000000000, 0.0025671400000000 ] - [ -0.0028754800000000, 0.0000000000000000, 0.0033220800000000 ] - [ -0.0021677800000000, 0.0002627000000000, 0.0030712000000000 ] - [ -0.0014833200000000, 0.0000000000000000, 0.0031755100000000 ] - [ -0.0021677800000000, -0.0002627000000000, 0.0030712000000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0174242500000000, 0.0000000000000000, 0.0064315100000000 ] - [ -0.0051723700000000, 0.0014069800000000, -0.0012332500000000 ] - [ -0.0023891400000000, 0.0000000000000000, -0.0005993100000000 ] - [ -0.0051723700000000, -0.0014069800000000, -0.0012332500000000 ] - [ -0.0121497000000000, -0.0013790300000000, 0.0007201100000000 ] - [ 0.0004739700000000, 0.0001315600000000, 0.0008162500000000 ] - [ 0.0004739700000000, -0.0001315600000000, 0.0008162500000000 ] - [ -0.0121497000000000, 0.0013790300000000, 0.0007201100000000 ] - [ -0.0011641400000000, 0.0000000000000000, 0.0002676500000000 ] - [ -0.0013590900000000, -0.0001404200000000, 0.0003955700000000 ] - [ -0.0015917700000000, 0.0000000000000000, 0.0004447600000000 ] - [ -0.0013590900000000, 0.0001404200000000, 0.0003955700000000 ] - [ 0.0038863100000000, -0.0006135100000000, -0.0014913200000000 ] - [ 0.0027515700000000, -0.0003863600000000, -0.0008429000000000 ] - [ 0.0027515700000000, 0.0003863600000000, -0.0008429000000000 ] - [ 0.0038863100000000, 0.0006135100000000, -0.0014913200000000 ] - [ -0.0196528100000000, 0.0000000000000000, -0.0127262500000000 ] - [ -0.0028380000000000, 0.0018575300000000, 0.0013616500000000 ] - [ -0.0005537800000000, 0.0000000000000000, 0.0004409100000000 ] - [ -0.0028380000000000, -0.0018575300000000, 0.0013616500000000 ] - [ -0.0017280500000000, -0.0001361500000000, -0.0021629400000000 ] - [ -0.0000566500000000, 0.0001564100000000, -0.0007121700000000 ] - [ -0.0000566500000000, -0.0001564100000000, -0.0007121700000000 ] - [ -0.0017280500000000, 0.0001361500000000, -0.0021629400000000 ] - [ 0.0068180800000000, 0.0000000000000000, -0.0024909600000000 ] - [ 0.0023487600000000, -0.0021001300000000, -0.0016034400000000 ] - [ 0.0001060700000000, 0.0000000000000000, -0.0007442100000000 ] - [ 0.0023487600000000, 0.0021001300000000, -0.0016034400000000 ] - [ 0.0012582000000000, -0.0005498200000000, 0.0008971100000000 ] - [ 0.0005923900000000, -0.0001036000000000, 0.0004458200000000 ] - [ 0.0005923900000000, 0.0001036000000000, 0.0004458200000000 ] - [ 0.0012582000000000, 0.0005498200000000, 0.0008971100000000 ] - [ 0.0119986000000000, 0.0000000000000000, 0.0043091400000000 ] - [ 0.0023497700000000, -0.0022492200000000, -0.0013043900000000 ] - [ 0.0009772700000000, 0.0000000000000000, -0.0027023300000000 ] - [ 0.0023497700000000, 0.0022492200000000, -0.0013043900000000 ] - [ 0.0055214100000000, 0.0004812000000000, 0.0023501200000000 ] - [ 0.0002759100000000, 0.0002799100000000, 0.0025717800000000 ] - [ 0.0002759100000000, -0.0002799100000000, 0.0025717800000000 ] - [ 0.0055214100000000, -0.0004812000000000, 0.0023501200000000 ] - [ 0.0007846000000000, 0.0000000000000000, 0.0044146300000000 ] - [ 0.0005387800000000, 0.0010632400000000, 0.0039341000000000 ] - [ 0.0005597700000000, 0.0000000000000000, 0.0032605100000000 ] - [ 0.0005387800000000, -0.0010632400000000, 0.0039341000000000 ] - [ -0.0034512100000000, -0.0001570300000000, -0.0035793700000000 ] - [ -0.0017212600000000, -0.0003222500000000, -0.0034600900000000 ] - [ -0.0017212600000000, 0.0003222500000000, -0.0034600900000000 ] - [ -0.0034512100000000, 0.0001570300000000, -0.0035793700000000 ] - [ -0.0155878600000000, 0.0053076100000000, 0.0034260300000000 ] - [ -0.0014210900000000, -0.0001911400000000, 0.0011513000000000 ] - [ -0.0014210900000000, 0.0001911400000000, 0.0011513000000000 ] - [ -0.0155878600000000, -0.0053076100000000, 0.0034260300000000 ] - [ 0.0033482900000000, 0.0000000000000000, -0.0023338000000000 ] - [ 0.0011137600000000, 0.0009824400000000, -0.0011554000000000 ] - [ 0.0001563900000000, 0.0000000000000000, -0.0005595300000000 ] - [ 0.0011137600000000, -0.0009824400000000, -0.0011554000000000 ] - [ 0.0024904300000000, 0.0009734400000000, 0.0014230200000000 ] - [ 0.0005467700000000, 0.0003376900000000, -0.0000895800000000 ] - [ 0.0005467700000000, -0.0003376900000000, -0.0000895800000000 ] - [ 0.0024904300000000, -0.0009734400000000, 0.0014230200000000 ] - [ -0.0004064400000000, 0.0000000000000000, 0.0010620500000000 ] - [ -0.0001973500000000, -0.0003806000000000, 0.0008613700000000 ] - [ -0.0000482400000000, 0.0000000000000000, 0.0005705500000000 ] - [ -0.0001973500000000, 0.0003806000000000, 0.0008613700000000 ] - [ -0.0013365100000000, -0.0002012100000000, -0.0019937200000000 ] - [ -0.0007914500000000, -0.0001844500000000, -0.0020628200000000 ] - [ -0.0007914500000000, 0.0001844500000000, -0.0020628200000000 ] - [ -0.0013365100000000, 0.0002012100000000, -0.0019937200000000 ] - [ -0.0008957000000000, 0.0000000000000000, 0.0193600300000000 ] - [ 0.0010131800000000, 0.0025368000000000, 0.0049164500000000 ] - [ 0.0007353800000000, 0.0000000000000000, 0.0021835000000000 ] - [ 0.0010131800000000, -0.0025368000000000, 0.0049164500000000 ] - [ 0.0002134700000000, 0.0033007500000000, -0.0039831600000000 ] - [ 0.0000762700000000, 0.0003950700000000, 0.0018584600000000 ] - [ 0.0000762700000000, -0.0003950700000000, 0.0018584600000000 ] - [ 0.0002134700000000, -0.0033007500000000, -0.0039831600000000 ] - [ -0.0321619800000000, 0.0000000000000000, -0.0069109100000000 ] - [ -0.0035467800000000, -0.0036851200000000, -0.0031023400000000 ] - [ 0.0002137400000000, 0.0000000000000000, -0.0021221900000000 ] - [ -0.0035467800000000, 0.0036851200000000, -0.0031023400000000 ] - [ 0.1161904600000000, 0.0000000000000000, -0.0194274900000000 ] - [ 0.0122501200000000, -0.0001767700000000, -0.0049457200000000 ] - [ -0.0025370400000000, 0.0000000000000000, -0.0011063700000000 ] - [ 0.0122501200000000, 0.0001767700000000, -0.0049457200000000 ] - [ 0.0044328100000000, -0.0039350400000000, 0.0165853900000000 ] - [ 0.0035784500000000, -0.0010257100000000, 0.0012899600000000 ] - [ 0.0035784500000000, 0.0010257100000000, 0.0012899600000000 ] - [ 0.0044328100000000, 0.0039350400000000, 0.0165853900000000 ] - [ -0.0071333800000000, 0.0000000000000000, 0.0010391100000000 ] - [ -0.0054952000000000, -0.0002698100000000, 0.0010678600000000 ] - [ -0.0040913400000000, 0.0000000000000000, 0.0008959300000000 ] - [ -0.0054952000000000, 0.0002698100000000, 0.0010678600000000 ] - [ 0.0028380700000000, 0.0002521700000000, -0.0006823300000000 ] - [ 0.0030721700000000, 0.0002325500000000, -0.0006656800000000 ] - [ 0.0030721700000000, -0.0002325500000000, -0.0006656800000000 ] - [ 0.0028380700000000, -0.0002521700000000, -0.0006823300000000 ] - [ -0.0157780700000000, 0.0069865800000000, 0.0023038300000000 ] - [ 0.0002050600000000, 0.0016668700000000, 0.0032699800000000 ] - [ 0.0002050600000000, -0.0016668700000000, 0.0032699800000000 ] - [ -0.0157780700000000, -0.0069865800000000, 0.0023038300000000 ] - [ -0.0081282600000000, 0.0000000000000000, -0.0044416500000000 ] - [ -0.0033272100000000, 0.0001836600000000, -0.0033647900000000 ] - [ -0.0015692600000000, 0.0000000000000000, -0.0033071500000000 ] - [ -0.0033272100000000, -0.0001836600000000, -0.0033647900000000 ] - [ 0.0013759900000000, -0.0050694700000000, -0.0093434000000000 ] - [ 0.0014759700000000, -0.0007601400000000, -0.0037112900000000 ] - [ 0.0014759700000000, 0.0007601400000000, -0.0037112900000000 ] - [ 0.0013759900000000, 0.0050694700000000, -0.0093434000000000 ] - [ 0.0008079400000000, 0.0000000000000000, 0.0034657800000000 ] - [ 0.0000975600000000, -0.0002683200000000, 0.0037072100000000 ] - [ -0.0005876100000000, 0.0000000000000000, 0.0035995300000000 ] - [ 0.0000975600000000, 0.0002683200000000, 0.0037072100000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0019827600000000, 0.0175900200000000, -0.0005087000000000 ] - [ -0.0013137900000000, -0.0041166900000000, 0.0052820800000000 ] - [ -0.0019614300000000, -0.0030708300000000, -0.0005606400000000 ] - [ -0.0026150600000000, -0.0040975700000000, -0.0063562600000000 ] - [ -0.0001136800000000, 0.0126249400000000, 0.0029231100000000 ] - [ 0.0003562500000000, -0.0064112000000000, 0.0013215800000000 ] - [ 0.0035467500000000, -0.0063913900000000, -0.0001864500000000 ] - [ 0.0047919100000000, 0.0117063700000000, -0.0020039100000000 ] - [ -0.0019623900000000, 0.0013111000000000, 0.0005639200000000 ] - [ -0.0021238400000000, -0.0000045900000000, 0.0001076500000000 ] - [ -0.0019627900000000, -0.0012926400000000, 0.0005633200000000 ] - [ -0.0018016700000000, -0.0000105500000000, 0.0010196500000000 ] - [ 0.0024117000000000, 0.0017477900000000, -0.0012997400000000 ] - [ 0.0027996200000000, -0.0017290200000000, -0.0010810600000000 ] - [ 0.0011276300000000, -0.0017331400000000, -0.0000479900000000 ] - [ 0.0015098300000000, 0.0017384600000000, 0.0001725300000000 ] - [ -0.0003119500000000, 0.0127598600000000, 0.0004456200000000 ] - [ -0.0025765100000000, -0.0033646600000000, -0.0056742700000000 ] - [ -0.0002437400000000, -0.0026520900000000, 0.0005172500000000 ] - [ 0.0020714000000000, -0.0033484800000000, 0.0066683400000000 ] - [ 0.0017766100000000, 0.0014585800000000, 0.0027699700000000 ] - [ 0.0003743700000000, -0.0014342500000000, 0.0006262000000000 ] - [ 0.0001115400000000, -0.0014374300000000, -0.0016584600000000 ] - [ -0.0012826000000000, 0.0014415800000000, -0.0038159000000000 ] - [ -0.0002411800000000, 0.0054745400000000, -0.0005214900000000 ] - [ 0.0007424900000000, -0.0014391700000000, -0.0016504100000000 ] - [ -0.0002415100000000, -0.0024103300000000, -0.0005219300000000 ] - [ -0.0012302700000000, -0.0014488400000000, 0.0006084600000000 ] - [ 0.0004642100000000, 0.0012706300000000, 0.0008388400000000 ] - [ 0.0004303500000000, -0.0012796500000000, 0.0008540600000000 ] - [ 0.0000559500000000, -0.0012838300000000, 0.0001890500000000 ] - [ 0.0000159300000000, 0.0012651600000000, 0.0002017500000000 ] - [ 0.0007823800000000, 0.0073145200000000, -0.0030441400000000 ] - [ 0.0025873800000000, -0.0019047100000000, -0.0011558100000000 ] - [ 0.0008041800000000, -0.0026404000000000, -0.0030422300000000 ] - [ -0.0009733000000000, -0.0019129600000000, -0.0049223900000000 ] - [ -0.0005968200000000, 0.0022167400000000, 0.0053060800000000 ] - [ -0.0010526900000000, -0.0021825000000000, 0.0040491800000000 ] - [ -0.0005526900000000, -0.0021863200000000, 0.0020402200000000 ] - [ -0.0010086900000000, 0.0022050300000000, 0.0007800600000000 ] - [ 0.0008047100000000, 0.0021647700000000, 0.0030437100000000 ] - [ 0.0004311300000000, 0.0001774400000000, 0.0026576100000000 ] - [ 0.0008012100000000, -0.0023498400000000, 0.0030394100000000 ] - [ 0.0011727100000000, 0.0001620200000000, 0.0034279800000000 ] - [ -0.0006201300000000, 0.0019452000000000, -0.0040011800000000 ] - [ -0.0010711000000000, -0.0018881400000000, -0.0040020800000000 ] - [ -0.0005303600000000, -0.0018937400000000, -0.0020877400000000 ] - [ -0.0009882500000000, 0.0019320400000000, -0.0020790200000000 ] - [ -0.0026369000000000, 0.0193927600000000, 0.0018221600000000 ] - [ 0.0017969600000000, -0.0065472100000000, -0.0002230600000000 ] - [ -0.0018281400000000, -0.0065249700000000, 0.0013696200000000 ] - [ 0.0016654900000000, 0.0182604800000000, -0.0002589800000000 ] - [ 0.0000293000000000, 0.0052027800000000, -0.0005807400000000 ] - [ -0.0009302700000000, -0.0010916800000000, 0.0009997600000000 ] - [ 0.0000243500000000, -0.0027598100000000, -0.0005754900000000 ] - [ 0.0009899400000000, -0.0011124300000000, -0.0021591300000000 ] - [ -0.0008926600000000, 0.0017673000000000, -0.0013184900000000 ] - [ -0.0006191100000000, -0.0017624700000000, -0.0015253700000000 ] - [ 0.0005567800000000, -0.0017670200000000, 0.0003677700000000 ] - [ 0.0008415600000000, 0.0017589800000000, 0.0001605400000000 ] - [ 0.0000260900000000, 0.0017582000000000, 0.0005765000000000 ] - [ 0.0005297600000000, -0.0001533500000000, 0.0008654700000000 ] - [ 0.0000294100000000, -0.0014394700000000, 0.0005792800000000 ] - [ -0.0004729800000000, -0.0001621300000000, 0.0002891100000000 ] - [ -0.0000258100000000, -0.0009326100000000, -0.0026559700000000 ] - [ -0.0002825000000000, 0.0009327500000000, -0.0023837000000000 ] - [ -0.0006968300000000, 0.0009372100000000, -0.0018513700000000 ] - [ -0.0009570800000000, -0.0009283800000000, -0.0015767400000000 ] - [ 0.0005269800000000, -0.0107623200000000, 0.0020667300000000 ] - [ -0.0010362100000000, 0.0027437700000000, 0.0070437600000000 ] - [ 0.0004886600000000, 0.0027193300000000, 0.0021216600000000 ] - [ 0.0020012000000000, 0.0027474600000000, -0.0027924000000000 ] - [ -0.0035873500000000, -0.0011787600000000, -0.0037237200000000 ] - [ -0.0012192800000000, 0.0021116500000000, 0.0011350100000000 ] - [ 0.0002292100000000, 0.0021133400000000, 0.0030917800000000 ] - [ 0.0026134600000000, -0.0011305000000000, 0.0079514300000000 ] - [ 0.0004170600000000, -0.0123222400000000, -0.0021257100000000 ] - [ 0.0055785600000000, 0.0033325700000000, -0.0003166600000000 ] - [ 0.0004957400000000, 0.0032408300000000, -0.0021151700000000 ] - [ -0.0045653800000000, 0.0033293900000000, -0.0039141100000000 ] - [ -0.0030115500000000, -0.1391908500000000, -0.0009728300000000 ] - [ -0.0034584800000000, 0.0411713600000000, -0.0012528700000000 ] - [ -0.0033301900000000, 0.0074195500000000, -0.0009189400000000 ] - [ -0.0032212400000000, 0.0405751200000000, -0.0005917200000000 ] - [ 0.0072700400000000, -0.0030520000000000, -0.0187254300000000 ] - [ 0.0043594200000000, 0.0049154400000000, -0.0013723000000000 ] - [ 0.0023156300000000, 0.0049140200000000, 0.0031937900000000 ] - [ -0.0005990300000000, -0.0029565900000000, 0.0204817200000000 ] - [ -0.0033295300000000, -0.0027371600000000, 0.0009180300000000 ] - [ -0.0036057800000000, -0.0000412200000000, 0.0029567400000000 ] - [ -0.0033298500000000, 0.0028063500000000, 0.0009214700000000 ] - [ -0.0030534800000000, -0.0000310400000000, -0.0011174300000000 ] - [ 0.0030807600000000, -0.0012827800000000, -0.0009346700000000 ] - [ 0.0030980400000000, 0.0012797700000000, -0.0008183300000000 ] - [ 0.0035618000000000, 0.0012864100000000, -0.0010212300000000 ] - [ 0.0035830200000000, -0.0012770700000000, -0.0009020600000000 ] - [ -0.0130230700000000, -0.0036916300000000, -0.0002210300000000 ] - [ -0.0003120700000000, 0.0042341200000000, 0.0030110300000000 ] - [ 0.0023724700000000, 0.0042434000000000, 0.0037629800000000 ] - [ 0.0150690200000000, -0.0036594800000000, 0.0069886000000000 ] - [ -0.0010308600000000, -0.0044781600000000, -0.0033852800000000 ] - [ -0.0007821600000000, 0.0006792700000000, -0.0051603700000000 ] - [ -0.0010354500000000, 0.0031443800000000, -0.0033890300000000 ] - [ -0.0012926900000000, 0.0006926500000000, -0.0016178800000000 ] - [ 0.0034165400000000, -0.0035590400000000, 0.0023871200000000 ] - [ 0.0017616200000000, 0.0038794100000000, -0.0014102100000000 ] - [ 0.0003173200000000, 0.0038762000000000, -0.0053474200000000 ] - [ -0.0013418700000000, -0.0034961100000000, -0.0091531500000000 ] - [ -0.0010374200000000, -0.0037313200000000, 0.0033912900000000 ] - [ -0.0010616200000000, 0.0003850500000000, 0.0030479900000000 ] - [ -0.0010373900000000, 0.0029160800000000, 0.0033865600000000 ] - [ -0.0010130000000000, 0.0004006400000000, 0.0037252600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0029408300000000, 0.0000000000000000, 0.0366390100000000 ] - [ -0.0023597100000000, 0.0048678200000000, 0.0006852200000000 ] - [ -0.0021489800000000, 0.0000000000000000, -0.0000843700000000 ] - [ -0.0023597100000000, -0.0048678200000000, 0.0006852200000000 ] - [ 0.0041945400000000, 0.0041327900000000, 0.0156669900000000 ] - [ 0.0015929700000000, 0.0000145700000000, 0.0019551800000000 ] - [ 0.0015929700000000, -0.0000145700000000, 0.0019551800000000 ] - [ 0.0041945400000000, -0.0041327900000000, 0.0156669900000000 ] - [ -0.0020794900000000, 0.0000000000000000, -0.0013859900000000 ] - [ -0.0020036600000000, -0.0001070000000000, -0.0006413200000000 ] - [ -0.0020118300000000, 0.0000000000000000, 0.0000712900000000 ] - [ -0.0020036600000000, 0.0001070000000000, -0.0006413200000000 ] - [ 0.0038104600000000, -0.0021255700000000, -0.0026090100000000 ] - [ 0.0020981300000000, -0.0007368300000000, -0.0011825400000000 ] - [ 0.0020981300000000, 0.0007368300000000, -0.0011825400000000 ] - [ 0.0038104600000000, 0.0021255700000000, -0.0026090100000000 ] - [ 0.0035302200000000, 0.0000000000000000, 0.0198728900000000 ] - [ -0.0006872500000000, -0.0040002800000000, 0.0027991600000000 ] - [ -0.0000809200000000, 0.0000000000000000, 0.0013024400000000 ] - [ -0.0006872500000000, 0.0040002800000000, 0.0027991600000000 ] - [ 0.0004131800000000, 0.0017551900000000, -0.0069404400000000 ] - [ 0.0001075300000000, 0.0000579800000000, -0.0019465000000000 ] - [ 0.0001075300000000, -0.0000579800000000, -0.0019465000000000 ] - [ 0.0004131800000000, -0.0017551900000000, -0.0069404400000000 ] - [ 0.0014028100000000, 0.0000000000000000, 0.0016140200000000 ] - [ 0.0002808300000000, -0.0005611000000000, 0.0006616200000000 ] - [ -0.0003143800000000, 0.0000000000000000, 0.0001214200000000 ] - [ 0.0002808300000000, 0.0005611000000000, 0.0006616200000000 ] - [ -0.0006919600000000, 0.0004863300000000, -0.0010017700000000 ] - [ 0.0002979400000000, 0.0002591500000000, -0.0000706700000000 ] - [ 0.0002979400000000, -0.0002591500000000, -0.0000706700000000 ] - [ -0.0006919600000000, -0.0004863300000000, -0.0010017700000000 ] - [ -0.0062897400000000, 0.0000000000000000, -0.0001304000000000 ] - [ 0.0004928400000000, 0.0005233500000000, -0.0003207500000000 ] - [ 0.0007229200000000, 0.0000000000000000, -0.0023929100000000 ] - [ 0.0004928400000000, -0.0005233500000000, -0.0003207500000000 ] - [ 0.0001333100000000, 0.0000566700000000, 0.0053124000000000 ] - [ -0.0006318000000000, 0.0003260800000000, 0.0035125400000000 ] - [ -0.0006318000000000, -0.0003260800000000, 0.0035125400000000 ] - [ 0.0001333100000000, -0.0000566700000000, 0.0053124000000000 ] - [ -0.0004426500000000, 0.0000000000000000, -0.0031340700000000 ] - [ 0.0002887700000000, -0.0030100700000000, -0.0006222200000000 ] - [ 0.0005922100000000, 0.0000000000000000, 0.0021068800000000 ] - [ 0.0002887700000000, 0.0030100700000000, -0.0006222200000000 ] - [ 0.0001831000000000, -0.0024291300000000, -0.0085980100000000 ] - [ -0.0007004900000000, -0.0004069300000000, -0.0041106600000000 ] - [ -0.0007004900000000, 0.0004069300000000, -0.0041106600000000 ] - [ 0.0001831000000000, 0.0024291300000000, -0.0085980100000000 ] - [ -0.0025205700000000, 0.0017163000000000, 0.0148233300000000 ] - [ -0.0002983200000000, -0.0002360800000000, 0.0017327000000000 ] - [ -0.0002983200000000, 0.0002360800000000, 0.0017327000000000 ] - [ -0.0025205700000000, -0.0017163000000000, 0.0148233300000000 ] - [ 0.0047598900000000, 0.0000000000000000, -0.0034624600000000 ] - [ 0.0027403100000000, 0.0034952900000000, -0.0022663900000000 ] - [ 0.0005480500000000, 0.0000000000000000, -0.0011216900000000 ] - [ 0.0027403100000000, -0.0034952900000000, -0.0022663900000000 ] - [ -0.0032326800000000, -0.0016553200000000, -0.0000710100000000 ] - [ -0.0001271100000000, -0.0004889100000000, 0.0000473100000000 ] - [ -0.0001271100000000, 0.0004889100000000, 0.0000473100000000 ] - [ -0.0032326800000000, 0.0016553200000000, -0.0000710100000000 ] - [ -0.0003589900000000, 0.0000000000000000, -0.0030850400000000 ] - [ 0.0000206600000000, 0.0006164100000000, -0.0017123300000000 ] - [ 0.0000782600000000, 0.0000000000000000, -0.0001037700000000 ] - [ 0.0000206600000000, -0.0006164100000000, -0.0017123300000000 ] - [ -0.0003503100000000, -0.0001253100000000, 0.0010897900000000 ] - [ -0.0002247500000000, -0.0000744400000000, -0.0009163800000000 ] - [ -0.0002247500000000, 0.0000744400000000, -0.0009163800000000 ] - [ -0.0003503100000000, 0.0001253100000000, 0.0010897900000000 ] - [ -0.0190394100000000, 0.0000000000000000, 0.0223866100000000 ] - [ -0.0007998200000000, 0.0030695300000000, 0.0031199900000000 ] - [ 0.0003493500000000, 0.0000000000000000, 0.0019729000000000 ] - [ -0.0007998200000000, -0.0030695300000000, 0.0031199900000000 ] - [ 0.0078556600000000, -0.0075946900000000, 0.0087308600000000 ] - [ 0.0000220200000000, -0.0010984200000000, 0.0023570700000000 ] - [ 0.0000220200000000, 0.0010984200000000, 0.0023570700000000 ] - [ 0.0078556600000000, 0.0075946900000000, 0.0087308600000000 ] - [ 0.0050261600000000, 0.0000000000000000, -0.0120788100000000 ] - [ -0.0001254200000000, -0.0000318100000000, -0.0044462300000000 ] - [ 0.0006249800000000, 0.0000000000000000, -0.0028173200000000 ] - [ -0.0001254200000000, 0.0000318100000000, -0.0044462300000000 ] - [ 0.0142837000000000, 0.0000000000000000, -0.1523536600000000 ] - [ 0.0006692500000000, 0.0002467600000000, -0.0114369900000000 ] - [ -0.0031461200000000, 0.0000000000000000, -0.0024017900000000 ] - [ 0.0006692500000000, -0.0002467600000000, -0.0114369900000000 ] - [ -0.0122582400000000, -0.0194940400000000, 0.0150966900000000 ] - [ 0.0029625700000000, -0.0022788600000000, 0.0011595600000000 ] - [ 0.0029625700000000, 0.0022788600000000, 0.0011595600000000 ] - [ -0.0122582400000000, 0.0194940400000000, 0.0150966900000000 ] - [ -0.0032345000000000, 0.0000000000000000, 0.0024541500000000 ] - [ -0.0031841100000000, 0.0020418400000000, 0.0010976800000000 ] - [ -0.0033536100000000, 0.0000000000000000, 0.0008570600000000 ] - [ -0.0031841100000000, -0.0020418400000000, 0.0010976800000000 ] - [ 0.0035627900000000, 0.0000192600000000, 0.0032059500000000 ] - [ 0.0035833800000000, -0.0000985200000000, 0.0004220600000000 ] - [ 0.0035833800000000, 0.0000985200000000, 0.0004220600000000 ] - [ 0.0035627900000000, -0.0000192600000000, 0.0032059500000000 ] - [ -0.0021103400000000, -0.0008981000000000, -0.0033850400000000 ] - [ 0.0007001400000000, 0.0002336700000000, 0.0020739900000000 ] - [ 0.0007001400000000, -0.0002336700000000, 0.0020739900000000 ] - [ -0.0021103400000000, 0.0008981000000000, -0.0033850400000000 ] - [ -0.0006964000000000, 0.0000000000000000, -0.0038941400000000 ] - [ -0.0017324800000000, -0.0008634200000000, -0.0039651300000000 ] - [ -0.0012826700000000, 0.0000000000000000, -0.0034371200000000 ] - [ -0.0017324800000000, 0.0008634200000000, -0.0039651300000000 ] - [ 0.0074036200000000, 0.0152098400000000, 0.0086490200000000 ] - [ 0.0012767600000000, 0.0019022100000000, -0.0030593800000000 ] - [ 0.0012767600000000, -0.0019022100000000, -0.0030593800000000 ] - [ 0.0074036200000000, -0.0152098400000000, 0.0086490200000000 ] - [ -0.0015483700000000, 0.0000000000000000, 0.0128818100000000 ] - [ -0.0014929500000000, 0.0001154600000000, 0.0076040300000000 ] - [ -0.0012673100000000, 0.0000000000000000, 0.0046022900000000 ] - [ -0.0014929500000000, -0.0001154600000000, 0.0076040300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0008387000000000, 0.0000000000000000, -0.0412176100000000 ] - [ -0.0015673500000000, -0.0048958400000000, -0.0018405700000000 ] - [ -0.0017748100000000, 0.0000000000000000, -0.0010520500000000 ] - [ -0.0015673500000000, 0.0048958400000000, -0.0018405700000000 ] - [ -0.0003094100000000, -0.0042607200000000, -0.0146262900000000 ] - [ 0.0023412600000000, -0.0000010900000000, -0.0008358500000000 ] - [ 0.0023412600000000, 0.0000010900000000, -0.0008358500000000 ] - [ -0.0003094100000000, 0.0042607200000000, -0.0146262900000000 ] - [ -0.0018440200000000, 0.0000000000000000, 0.0025188700000000 ] - [ -0.0019206100000000, 0.0001020700000000, 0.0017730100000000 ] - [ -0.0019130600000000, 0.0000000000000000, 0.0010607700000000 ] - [ -0.0019206100000000, -0.0001020700000000, 0.0017730100000000 ] - [ 0.0001296500000000, 0.0021040000000000, 0.0014832900000000 ] - [ 0.0018227000000000, 0.0007366900000000, 0.0000595200000000 ] - [ 0.0018227000000000, -0.0007366900000000, 0.0000595200000000 ] - [ 0.0001296500000000, -0.0021040000000000, 0.0014832900000000 ] - [ -0.0029666100000000, 0.0000000000000000, -0.0167240800000000 ] - [ 0.0002098400000000, 0.0039864600000000, -0.0017362900000000 ] - [ -0.0004016200000000, 0.0000000000000000, -0.0002548400000000 ] - [ 0.0002098400000000, -0.0039864600000000, -0.0017362900000000 ] - [ 0.0000674400000000, -0.0017589200000000, 0.0059066800000000 ] - [ 0.0003773600000000, -0.0000636900000000, 0.0009020800000000 ] - [ 0.0003773600000000, 0.0000636900000000, 0.0009020800000000 ] - [ 0.0000674400000000, 0.0017589200000000, 0.0059066800000000 ] - [ -0.0018960800000000, 0.0000000000000000, -0.0026244300000000 ] - [ -0.0007770700000000, 0.0005704100000000, -0.0016895700000000 ] - [ -0.0001733000000000, 0.0000000000000000, -0.0011578500000000 ] - [ -0.0007770700000000, -0.0005704100000000, -0.0016895700000000 ] - [ 0.0011856100000000, -0.0004873400000000, 0.0020347100000000 ] - [ 0.0001871000000000, -0.0002599400000000, 0.0011062000000000 ] - [ 0.0001871000000000, 0.0002599400000000, 0.0011062000000000 ] - [ 0.0011856100000000, 0.0004873400000000, 0.0020347100000000 ] - [ 0.0079175500000000, 0.0000000000000000, -0.0060189900000000 ] - [ 0.0011076800000000, -0.0005160500000000, -0.0057919900000000 ] - [ 0.0008827700000000, 0.0000000000000000, -0.0036992600000000 ] - [ 0.0011076800000000, 0.0005160500000000, -0.0057919900000000 ] - [ -0.0017498200000000, -0.0000578100000000, 0.0007519700000000 ] - [ -0.0009755000000000, -0.0003251500000000, 0.0025662100000000 ] - [ -0.0009755000000000, 0.0003251500000000, 0.0025662100000000 ] - [ -0.0017498200000000, 0.0000578100000000, 0.0007519700000000 ] - [ 0.0020449300000000, 0.0000000000000000, 0.0092272400000000 ] - [ 0.0013157900000000, 0.0029948700000000, 0.0067079900000000 ] - [ 0.0010142700000000, 0.0000000000000000, 0.0039809900000000 ] - [ 0.0013157900000000, -0.0029948700000000, 0.0067079900000000 ] - [ -0.0017866100000000, 0.0024073200000000, 0.0024980300000000 ] - [ -0.0009012000000000, 0.0004047800000000, -0.0019676200000000 ] - [ -0.0009012000000000, -0.0004047800000000, -0.0019676200000000 ] - [ -0.0017866100000000, -0.0024073200000000, 0.0024980300000000 ] - [ 0.0023576200000000, -0.0015330500000000, -0.0136839800000000 ] - [ 0.0002378600000000, 0.0002548800000000, -0.0005713600000000 ] - [ 0.0002378600000000, -0.0002548800000000, -0.0005713600000000 ] - [ 0.0023576200000000, 0.0015330500000000, -0.0136839800000000 ] - [ -0.0047424000000000, 0.0000000000000000, 0.0023130900000000 ] - [ -0.0027027900000000, -0.0035165000000000, 0.0011117600000000 ] - [ -0.0004946200000000, 0.0000000000000000, -0.0000388500000000 ] - [ -0.0027027900000000, 0.0035165000000000, 0.0011117600000000 ] - [ 0.0031627600000000, 0.0016534700000000, -0.0010757200000000 ] - [ 0.0000697200000000, 0.0004869100000000, -0.0011984000000000 ] - [ 0.0000697200000000, -0.0004869100000000, -0.0011984000000000 ] - [ 0.0031627600000000, -0.0016534700000000, -0.0010757200000000 ] - [ 0.0004215400000000, 0.0000000000000000, 0.0042448300000000 ] - [ 0.0000395200000000, -0.0006257600000000, 0.0028744800000000 ] - [ -0.0000218100000000, 0.0000000000000000, 0.0012596200000000 ] - [ 0.0000395200000000, 0.0006257600000000, 0.0028744800000000 ] - [ -0.0006292900000000, 0.0001281900000000, -0.0053257400000000 ] - [ -0.0007554500000000, 0.0000776700000000, -0.0033180000000000 ] - [ -0.0007554500000000, -0.0000776700000000, -0.0033180000000000 ] - [ -0.0006292900000000, -0.0001281900000000, -0.0053257400000000 ] - [ 0.0198024400000000, 0.0000000000000000, -0.0180529200000000 ] - [ 0.0017781900000000, -0.0030695800000000, 0.0010805900000000 ] - [ 0.0006310300000000, 0.0000000000000000, 0.0022543600000000 ] - [ 0.0017781900000000, 0.0030695800000000, 0.0010805900000000 ] - [ -0.0089092300000000, 0.0076568800000000, -0.0045351000000000 ] - [ -0.0010079300000000, 0.0011022800000000, 0.0018835300000000 ] - [ -0.0010079300000000, -0.0011022800000000, 0.0018835300000000 ] - [ -0.0089092300000000, -0.0076568800000000, -0.0045351000000000 ] - [ -0.0041370600000000, 0.0000000000000000, 0.0077962800000000 ] - [ 0.0010994000000000, 0.0000219000000000, 0.0002058800000000 ] - [ 0.0003558300000000, 0.0000000000000000, -0.0014184500000000 ] - [ 0.0010994000000000, -0.0000219000000000, 0.0002058800000000 ] - [ -0.0219227800000000, 0.0000000000000000, 0.1522822500000000 ] - [ -0.0073757900000000, -0.0004142300000000, 0.0096213700000000 ] - [ -0.0035182200000000, 0.0000000000000000, 0.0005667000000000 ] - [ -0.0073757900000000, 0.0004142300000000, 0.0096213700000000 ] - [ 0.0191114700000000, 0.0197148000000000, -0.0134033400000000 ] - [ 0.0036988500000000, 0.0022869300000000, 0.0006914900000000 ] - [ 0.0036988500000000, -0.0022869300000000, 0.0006914900000000 ] - [ 0.0191114700000000, -0.0197148000000000, -0.0134033400000000 ] - [ -0.0034316300000000, 0.0000000000000000, -0.0006384900000000 ] - [ -0.0034747800000000, -0.0020324700000000, 0.0007243100000000 ] - [ -0.0033049700000000, 0.0000000000000000, 0.0009742900000000 ] - [ -0.0034747800000000, 0.0020324700000000, 0.0007243100000000 ] - [ 0.0030904100000000, -0.0000137100000000, -0.0050424400000000 ] - [ 0.0030756000000000, 0.0001042100000000, -0.0022625900000000 ] - [ 0.0030756000000000, -0.0001042100000000, -0.0022625900000000 ] - [ 0.0030904100000000, 0.0000137100000000, -0.0050424400000000 ] - [ 0.0042819200000000, 0.0008830900000000, 0.0101883300000000 ] - [ 0.0013813800000000, -0.0002435400000000, 0.0047055100000000 ] - [ 0.0013813800000000, 0.0002435400000000, 0.0047055100000000 ] - [ 0.0042819200000000, -0.0008830900000000, 0.0101883300000000 ] - [ -0.0013664400000000, 0.0000000000000000, -0.0028569700000000 ] - [ -0.0003312600000000, 0.0008638200000000, -0.0027932300000000 ] - [ -0.0007870200000000, 0.0000000000000000, -0.0033306300000000 ] - [ -0.0003312600000000, -0.0008638200000000, -0.0027932300000000 ] - [ -0.0052730400000000, -0.0151278100000000, -0.0153579200000000 ] - [ 0.0007945100000000, -0.0018984000000000, -0.0037242400000000 ] - [ 0.0007945100000000, 0.0018984000000000, -0.0037242400000000 ] - [ -0.0052730400000000, 0.0151278100000000, -0.0153579200000000 ] - [ -0.0005195000000000, 0.0000000000000000, -0.0060978400000000 ] - [ -0.0005807800000000, -0.0000989700000000, -0.0008296600000000 ] - [ -0.0008071000000000, 0.0000000000000000, 0.0021698300000000 ] - [ -0.0005807800000000, 0.0000989700000000, -0.0008296600000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0045990300000000, 0.0012019700000000, 0.0022837500000000 ] - [ -0.0045990300000000, -0.0012019700000000, 0.0022837500000000 ] - [ -0.0022686300000000, -0.0002244200000000, -0.0003405400000000 ] - [ -0.0022686300000000, 0.0002244200000000, -0.0003405400000000 ] - [ -0.0071691800000000, 0.0000000000000000, 0.0018699200000000 ] - [ -0.0023162400000000, -0.0017056900000000, 0.0006629500000000 ] - [ 0.0011128400000000, 0.0000000000000000, 0.0005905500000000 ] - [ -0.0023162400000000, 0.0017056900000000, 0.0006629500000000 ] - [ -0.0014860300000000, -0.0001731600000000, 0.0013831300000000 ] - [ -0.0014860300000000, 0.0001731600000000, 0.0013831300000000 ] - [ -0.0018513900000000, 0.0001493400000000, 0.0004830400000000 ] - [ -0.0018513900000000, -0.0001493400000000, 0.0004830400000000 ] - [ 0.0052055000000000, 0.0000000000000000, -0.0003039000000000 ] - [ 0.0038085000000000, 0.0002783900000000, -0.0002424100000000 ] - [ 0.0025202600000000, 0.0000000000000000, -0.0006579300000000 ] - [ 0.0038085000000000, -0.0002783900000000, -0.0002424100000000 ] - [ -0.0046178000000000, 0.0012950700000000, -0.0016083400000000 ] - [ -0.0046178000000000, -0.0012950700000000, -0.0016083400000000 ] - [ -0.0007517500000000, -0.0002230700000000, 0.0002991000000000 ] - [ -0.0007517500000000, 0.0002230700000000, 0.0002991000000000 ] - [ -0.0010238500000000, 0.0000000000000000, -0.0001155900000000 ] - [ -0.0003332900000000, -0.0002359000000000, -0.0003623800000000 ] - [ 0.0000831700000000, 0.0000000000000000, -0.0006158000000000 ] - [ -0.0003332900000000, 0.0002359000000000, -0.0003623800000000 ] - [ 0.0150996600000000, 0.0077213200000000, -0.0062340300000000 ] - [ 0.0150996600000000, -0.0077213200000000, -0.0062340300000000 ] - [ 0.0003570200000000, 0.0001317100000000, -0.0006640100000000 ] - [ 0.0003570200000000, -0.0001317100000000, -0.0006640100000000 ] - [ 0.0032990100000000, 0.0000000000000000, -0.0028392900000000 ] - [ 0.0018749700000000, 0.0026035300000000, -0.0011392100000000 ] - [ 0.0005418300000000, 0.0000000000000000, 0.0000961000000000 ] - [ 0.0018749700000000, -0.0026035300000000, -0.0011392100000000 ] - [ 0.0150540400000000, 0.0012512400000000, -0.0013059500000000 ] - [ 0.0150540400000000, -0.0012512400000000, -0.0013059500000000 ] - [ 0.0017911600000000, 0.0002042700000000, -0.0035099400000000 ] - [ 0.0017911600000000, -0.0002042700000000, -0.0035099400000000 ] - [ 0.0165811000000000, 0.0000000000000000, 0.0038653600000000 ] - [ 0.0003816200000000, 0.0030930600000000, 0.0024953800000000 ] - [ -0.0006958500000000, 0.0000000000000000, 0.0032895600000000 ] - [ 0.0003816200000000, -0.0030930600000000, 0.0024953800000000 ] - [ -0.0002891700000000, -0.0001335300000000, 0.0028506700000000 ] - [ -0.0002891700000000, 0.0001335300000000, 0.0028506700000000 ] - [ 0.0002868200000000, -0.0000643300000000, 0.0028286400000000 ] - [ 0.0002868200000000, 0.0000643300000000, 0.0028286400000000 ] - [ -0.0019063900000000, 0.0000000000000000, -0.0039976300000000 ] - [ -0.0017137700000000, -0.0008259800000000, -0.0036780100000000 ] - [ -0.0009452700000000, 0.0000000000000000, -0.0031032600000000 ] - [ -0.0017137700000000, 0.0008259800000000, -0.0036780100000000 ] - [ 0.0268820600000000, 0.0000000000000000, 0.0078288400000000 ] - [ 0.0009935500000000, -0.0043239200000000, 0.0001341200000000 ] - [ 0.0003125200000000, 0.0000000000000000, 0.0006310700000000 ] - [ 0.0009935500000000, 0.0043239200000000, 0.0001341200000000 ] - [ -0.0022382700000000, -0.0015275200000000, -0.0023197400000000 ] - [ -0.0022382700000000, 0.0015275200000000, -0.0023197400000000 ] - [ -0.0007167500000000, 0.0000434700000000, -0.0005301800000000 ] - [ -0.0007167500000000, -0.0000434700000000, -0.0005301800000000 ] - [ -0.0029682800000000, 0.0000000000000000, 0.0035202300000000 ] - [ -0.0007560800000000, 0.0015301600000000, 0.0007631100000000 ] - [ -0.0001979700000000, 0.0000000000000000, -0.0004966600000000 ] - [ -0.0007560800000000, -0.0015301600000000, 0.0007631100000000 ] - [ 0.0009207100000000, 0.0003792600000000, 0.0013214200000000 ] - [ 0.0009207100000000, -0.0003792600000000, 0.0013214200000000 ] - [ 0.0005224300000000, -0.0000896900000000, 0.0006812400000000 ] - [ 0.0005224300000000, 0.0000896900000000, 0.0006812400000000 ] - [ 0.0005031500000000, 0.0000000000000000, -0.0016901000000000 ] - [ 0.0000888500000000, -0.0003885000000000, -0.0019070200000000 ] - [ -0.0001758800000000, 0.0000000000000000, -0.0020502600000000 ] - [ 0.0000888500000000, 0.0003885000000000, -0.0019070200000000 ] - [ -0.0005859200000000, -0.0059672300000000, 0.0106520100000000 ] - [ -0.0005859200000000, 0.0059672300000000, 0.0106520100000000 ] - [ -0.0000630200000000, 0.0005452700000000, 0.0025024500000000 ] - [ -0.0000630200000000, -0.0005452700000000, 0.0025024500000000 ] - [ 0.0017064300000000, 0.0000000000000000, -0.0110647400000000 ] - [ -0.0006841800000000, 0.0017015100000000, 0.0008508100000000 ] - [ -0.0009066500000000, 0.0000000000000000, 0.0020499000000000 ] - [ -0.0006841800000000, -0.0017015100000000, 0.0008508100000000 ] - [ 0.0165689900000000, 0.0099114400000000, -0.0063278900000000 ] - [ 0.0165689900000000, -0.0099114400000000, -0.0063278900000000 ] - [ 0.0013719800000000, -0.0009379900000000, -0.0021905400000000 ] - [ 0.0013719800000000, 0.0009379900000000, -0.0021905400000000 ] - [ 0.0135129300000000, -0.0141103900000000, -0.0041220600000000 ] - [ 0.0135129300000000, 0.0141103900000000, -0.0041220600000000 ] - [ -0.0024998600000000, 0.0013479700000000, -0.0012630800000000 ] - [ -0.0024998600000000, -0.0013479700000000, -0.0012630800000000 ] - [ 0.0104198200000000, 0.0000000000000000, 0.0012502400000000 ] - [ 0.0056224900000000, 0.0002581300000000, 0.0002148800000000 ] - [ 0.0038630200000000, 0.0000000000000000, 0.0006735600000000 ] - [ 0.0056224900000000, -0.0002581300000000, 0.0002148800000000 ] - [ -0.0036593000000000, 0.0023766500000000, -0.0054422800000000 ] - [ -0.0036593000000000, -0.0023766500000000, -0.0054422800000000 ] - [ -0.0037686400000000, -0.0007247700000000, 0.0006782600000000 ] - [ -0.0037686400000000, 0.0007247700000000, 0.0006782600000000 ] - [ 0.0014866900000000, 0.0000000000000000, -0.0004135400000000 ] - [ 0.0021974500000000, -0.0000256500000000, -0.0004694700000000 ] - [ 0.0028832300000000, 0.0000000000000000, -0.0006930100000000 ] - [ 0.0021974500000000, 0.0000256500000000, -0.0004694700000000 ] - [ -0.1328635600000000, 0.0000000000000000, -0.0060860700000000 ] - [ -0.0073962400000000, -0.0002425200000000, 0.0064088600000000 ] - [ 0.0002433800000000, 0.0000000000000000, 0.0031735900000000 ] - [ -0.0073962400000000, 0.0002425200000000, 0.0064088600000000 ] - [ -0.0064445900000000, 0.0151886400000000, 0.0107475800000000 ] - [ -0.0064445900000000, -0.0151886400000000, 0.0107475800000000 ] - [ -0.0012640700000000, -0.0012152400000000, -0.0030803800000000 ] - [ -0.0012640700000000, 0.0012152400000000, -0.0030803800000000 ] - [ 0.0057930000000000, 0.0000000000000000, -0.0024353600000000 ] - [ 0.0030230000000000, 0.0005450200000000, -0.0031337900000000 ] - [ 0.0015476200000000, 0.0000000000000000, -0.0033015100000000 ] - [ 0.0030230000000000, -0.0005450200000000, -0.0031337900000000 ] - [ -0.0003080100000000, -0.0003139000000000, 0.0035514700000000 ] - [ -0.0003080100000000, 0.0003139000000000, 0.0035514700000000 ] - [ -0.0009300300000000, 0.0004054600000000, 0.0035912500000000 ] - [ -0.0009300300000000, -0.0004054600000000, 0.0035912500000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006723600000000, -0.0011885600000000, -0.0033881700000000 ] - [ 0.0006723600000000, 0.0011885600000000, -0.0033881700000000 ] - [ -0.0016506700000000, 0.0002220900000000, -0.0007842700000000 ] - [ -0.0016506700000000, -0.0002220900000000, -0.0007842700000000 ] - [ 0.0110805900000000, 0.0000000000000000, -0.0007264800000000 ] - [ 0.0062394100000000, 0.0016788400000000, 0.0004782600000000 ] - [ 0.0028093900000000, 0.0000000000000000, 0.0005394300000000 ] - [ 0.0062394100000000, -0.0016788400000000, 0.0004782600000000 ] - [ -0.0024401800000000, 0.0001717800000000, -0.0002402600000000 ] - [ -0.0024401800000000, -0.0001717800000000, -0.0002402600000000 ] - [ -0.0020757200000000, -0.0001480700000000, 0.0006490900000000 ] - [ -0.0020757200000000, 0.0001480700000000, 0.0006490900000000 ] - [ -0.0012726000000000, 0.0000000000000000, -0.0007926200000000 ] - [ 0.0001245200000000, -0.0002681100000000, -0.0008693600000000 ] - [ 0.0014063600000000, 0.0000000000000000, -0.0004692900000000 ] - [ 0.0001245200000000, 0.0002681100000000, -0.0008693600000000 ] - [ 0.0041301300000000, -0.0012921100000000, 0.0026293900000000 ] - [ 0.0041301300000000, 0.0012921100000000, 0.0026293900000000 ] - [ 0.0002648400000000, 0.0002200100000000, 0.0007390000000000 ] - [ 0.0002648400000000, -0.0002200100000000, 0.0007390000000000 ] - [ 0.0015104300000000, 0.0000000000000000, -0.0009220400000000 ] - [ 0.0008213900000000, 0.0002338000000000, -0.0006753500000000 ] - [ 0.0004041900000000, 0.0000000000000000, -0.0004247500000000 ] - [ 0.0008213900000000, -0.0002338000000000, -0.0006753500000000 ] - [ -0.0154967500000000, -0.0078481800000000, 0.0053029500000000 ] - [ -0.0154967500000000, 0.0078481800000000, 0.0053029500000000 ] - [ -0.0008484100000000, -0.0001146600000000, -0.0003688700000000 ] - [ -0.0008484100000000, 0.0001146600000000, -0.0003688700000000 ] - [ -0.0028199500000000, 0.0000000000000000, 0.0038878000000000 ] - [ -0.0013943500000000, -0.0026108300000000, 0.0021865100000000 ] - [ -0.0000577400000000, 0.0000000000000000, 0.0009436500000000 ] - [ -0.0013943500000000, 0.0026108300000000, 0.0021865100000000 ] - [ -0.0134117200000000, -0.0011829800000000, -0.0047334600000000 ] - [ -0.0134117200000000, 0.0011829800000000, -0.0047334600000000 ] - [ -0.0001863000000000, -0.0001894100000000, -0.0025860500000000 ] - [ -0.0001863000000000, 0.0001894100000000, -0.0025860500000000 ] - [ -0.0200681500000000, 0.0000000000000000, 0.0011238500000000 ] - [ -0.0020081600000000, -0.0031048500000000, 0.0035897500000000 ] - [ -0.0009127800000000, 0.0000000000000000, 0.0027946600000000 ] - [ -0.0020081600000000, 0.0031048500000000, 0.0035897500000000 ] - [ 0.0018910300000000, 0.0001367300000000, 0.0032281800000000 ] - [ 0.0018910300000000, -0.0001367300000000, 0.0032281800000000 ] - [ 0.0013153600000000, 0.0000625600000000, 0.0032539700000000 ] - [ 0.0013153600000000, -0.0000625600000000, 0.0032539700000000 ] - [ 0.0003073200000000, 0.0000000000000000, -0.0020933500000000 ] - [ 0.0001083700000000, 0.0008213200000000, -0.0024103700000000 ] - [ -0.0006568500000000, 0.0000000000000000, -0.0029808700000000 ] - [ 0.0001083700000000, -0.0008213200000000, -0.0024103700000000 ] - [ -0.0243695900000000, 0.0000000000000000, -0.0059082900000000 ] - [ -0.0010244000000000, 0.0042939200000000, 0.0010220900000000 ] - [ -0.0003599100000000, 0.0000000000000000, 0.0005246300000000 ] - [ -0.0010244000000000, -0.0042939200000000, 0.0010220900000000 ] - [ 0.0022793100000000, 0.0015189500000000, 0.0011603900000000 ] - [ 0.0022793100000000, -0.0015189500000000, 0.0011603900000000 ] - [ 0.0007680200000000, -0.0000458000000000, -0.0006247500000000 ] - [ 0.0007680200000000, 0.0000458000000000, -0.0006247500000000 ] - [ 0.0029096800000000, 0.0000000000000000, -0.0047216100000000 ] - [ 0.0006855900000000, -0.0015292100000000, -0.0019264400000000 ] - [ 0.0001367600000000, 0.0000000000000000, -0.0006603600000000 ] - [ 0.0006855900000000, 0.0015292100000000, -0.0019264400000000 ] - [ -0.0008582300000000, -0.0003774100000000, -0.0001643000000000 ] - [ -0.0008582300000000, 0.0003774100000000, -0.0001643000000000 ] - [ -0.0004640700000000, 0.0000909000000000, 0.0004738000000000 ] - [ -0.0004640700000000, -0.0000909000000000, 0.0004738000000000 ] - [ -0.0014777900000000, 0.0000000000000000, -0.0025418500000000 ] - [ -0.0010664600000000, 0.0003872600000000, -0.0023284300000000 ] - [ -0.0008038000000000, 0.0000000000000000, -0.0021853800000000 ] - [ -0.0010664600000000, -0.0003872600000000, -0.0023284300000000 ] - [ 0.0015134100000000, 0.0059454700000000, -0.0063890400000000 ] - [ 0.0015134100000000, -0.0059454700000000, -0.0063890400000000 ] - [ 0.0010364200000000, -0.0005455500000000, 0.0017335600000000 ] - [ 0.0010364200000000, 0.0005455500000000, 0.0017335600000000 ] - [ -0.0027498600000000, 0.0000000000000000, 0.0152576100000000 ] - [ -0.0003139400000000, -0.0017079700000000, 0.0033928600000000 ] - [ -0.0000801000000000, 0.0000000000000000, 0.0021861000000000 ] - [ -0.0003139400000000, 0.0017079700000000, 0.0033928600000000 ] - [ -0.0157271500000000, -0.0100293200000000, 0.0021287900000000 ] - [ -0.0157271500000000, 0.0100293200000000, 0.0021287900000000 ] - [ -0.0003809800000000, 0.0009422500000000, -0.0020415300000000 ] - [ -0.0003809800000000, -0.0009422500000000, -0.0020415300000000 ] - [ -0.0200341400000000, 0.0139829800000000, 0.0022735500000000 ] - [ -0.0200341400000000, -0.0139829800000000, 0.0022735500000000 ] - [ -0.0041684500000000, -0.0013361000000000, -0.0005784900000000 ] - [ -0.0041684500000000, 0.0013361000000000, -0.0005784900000000 ] - [ -0.0037274600000000, 0.0000000000000000, 0.0005772300000000 ] - [ 0.0010449300000000, -0.0002526400000000, 0.0016130100000000 ] - [ 0.0027986800000000, 0.0000000000000000, 0.0011659300000000 ] - [ 0.0010449300000000, 0.0002526400000000, 0.0016130100000000 ] - [ -0.0029482000000000, -0.0023811100000000, 0.0072311800000000 ] - [ -0.0029482000000000, 0.0023811100000000, 0.0072311800000000 ] - [ -0.0028850200000000, 0.0007195400000000, 0.0011579300000000 ] - [ -0.0028850200000000, -0.0007195400000000, 0.0011579300000000 ] - [ 0.0051691900000000, 0.0000000000000000, -0.0014396400000000 ] - [ 0.0044617700000000, 0.0000232600000000, -0.0013792300000000 ] - [ 0.0037776900000000, 0.0000000000000000, -0.0011499000000000 ] - [ 0.0044617700000000, -0.0000232600000000, -0.0013792300000000 ] - [ 0.1340375500000000, 0.0000000000000000, 0.0129088700000000 ] - [ 0.0094559000000000, 0.0000819100000000, 0.0003885600000000 ] - [ 0.0018264700000000, 0.0000000000000000, 0.0035998800000000 ] - [ 0.0094559000000000, -0.0000819100000000, 0.0003885600000000 ] - [ 0.0044177300000000, -0.0152273200000000, -0.0175777100000000 ] - [ 0.0044177300000000, 0.0152273200000000, -0.0175777100000000 ] - [ -0.0007993300000000, 0.0012170000000000, -0.0036905400000000 ] - [ -0.0007993300000000, -0.0012170000000000, -0.0036905400000000 ] - [ -0.0037248600000000, 0.0000000000000000, -0.0043231500000000 ] - [ -0.0009441600000000, -0.0005360500000000, -0.0036338600000000 ] - [ 0.0005270400000000, 0.0000000000000000, -0.0034709300000000 ] - [ -0.0009441600000000, 0.0005360500000000, -0.0036338600000000 ] - [ -0.0017680800000000, 0.0003126000000000, 0.0032241200000000 ] - [ -0.0017680800000000, -0.0003126000000000, 0.0032241200000000 ] - [ -0.0011455700000000, -0.0004028000000000, 0.0031839800000000 ] - [ -0.0011455700000000, 0.0004028000000000, 0.0031839800000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003873800000000, 0.0019935800000000, -0.0016813700000000 ] - [ -0.0043109700000000, 0.0020036000000000, 0.0005446500000000 ] - [ -0.0029239900000000, -0.0020321300000000, -0.0003920600000000 ] - [ -0.0010007600000000, -0.0020377900000000, -0.0007314900000000 ] - [ 0.0019649200000000, 0.0043871300000000, 0.0005650300000000 ] - [ 0.0026970000000000, -0.0006393700000000, 0.0008900700000000 ] - [ 0.0019606700000000, -0.0029592800000000, 0.0005667800000000 ] - [ 0.0012343800000000, -0.0006613500000000, 0.0002372300000000 ] - [ -0.0012069900000000, 0.0016366900000000, 0.0038447000000000 ] - [ -0.0027157200000000, 0.0016425400000000, -0.0027137000000000 ] - [ -0.0018805500000000, -0.0015868800000000, -0.0000065700000000 ] - [ -0.0020444700000000, -0.0015908600000000, 0.0011313500000000 ] - [ 0.0019582800000000, 0.0072144300000000, -0.0005658200000000 ] - [ 0.0017647300000000, -0.0022115400000000, -0.0034087600000000 ] - [ 0.0019624400000000, -0.0027022000000000, -0.0005677600000000 ] - [ 0.0021600400000000, -0.0022215700000000, 0.0022744200000000 ] - [ 0.0002676500000000, 0.0013156100000000, 0.0014923100000000 ] - [ -0.0007455800000000, 0.0013268400000000, -0.0004428600000000 ] - [ -0.0006312500000000, -0.0013237200000000, -0.0001408800000000 ] - [ 0.0001420500000000, -0.0013265700000000, 0.0011764300000000 ] - [ 0.0002432600000000, 0.0014210700000000, -0.0005224300000000 ] - [ -0.0000864000000000, 0.0000088300000000, 0.0004416100000000 ] - [ 0.0002433000000000, -0.0014286600000000, -0.0005189500000000 ] - [ 0.0005745000000000, 0.0000052300000000, -0.0014828400000000 ] - [ 0.0033117300000000, 0.0251460300000000, -0.0080362000000000 ] - [ -0.0043599300000000, 0.0265697200000000, 0.0081511100000000 ] - [ 0.0007737700000000, -0.0068659100000000, -0.0026084000000000 ] - [ -0.0012479200000000, -0.0068409400000000, 0.0015448200000000 ] - [ 0.0002423400000000, 0.0060289200000000, 0.0005156600000000 ] - [ 0.0014026200000000, -0.0014189900000000, 0.0023091400000000 ] - [ 0.0002422300000000, -0.0030180200000000, 0.0005232300000000 ] - [ -0.0009166400000000, -0.0014366000000000, -0.0012701600000000 ] - [ 0.0009434700000000, 0.0093977500000000, -0.0096946500000000 ] - [ 0.0008181200000000, 0.0102819800000000, 0.0029141000000000 ] - [ 0.0006081300000000, -0.0066809300000000, -0.0009127900000000 ] - [ 0.0009904300000000, -0.0066627200000000, -0.0051471800000000 ] - [ -0.0007350500000000, 0.0180350400000000, 0.0030913300000000 ] - [ 0.0039147900000000, -0.0038597000000000, 0.0056111800000000 ] - [ -0.0007986100000000, -0.0032519800000000, 0.0030438900000000 ] - [ -0.0054872500000000, -0.0038469000000000, 0.0004961500000000 ] - [ 0.0006561800000000, 0.0012444800000000, 0.0031037800000000 ] - [ 0.0009466400000000, 0.0012483800000000, 0.0029816300000000 ] - [ 0.0008640100000000, -0.0012457400000000, 0.0029665800000000 ] - [ 0.0007392300000000, -0.0012499800000000, 0.0031175000000000 ] - [ -0.0008023700000000, 0.0030348300000000, -0.0030414800000000 ] - [ -0.0013679500000000, -0.0006412800000000, -0.0041282400000000 ] - [ -0.0008024600000000, -0.0018076700000000, -0.0030442600000000 ] - [ -0.0002346600000000, -0.0006475900000000, -0.0019574300000000 ] - [ -0.0000876500000000, 0.0147243200000000, 0.0005733800000000 ] - [ -0.0059948100000000, -0.0035291000000000, -0.0009813700000000 ] - [ -0.0000318600000000, -0.0030301500000000, 0.0005784900000000 ] - [ 0.0058866600000000, -0.0035120600000000, 0.0021299800000000 ] - [ -0.0031128000000000, 0.0015835100000000, -0.0013888100000000 ] - [ 0.0031752600000000, 0.0015913400000000, 0.0002282900000000 ] - [ 0.0008165300000000, -0.0016270600000000, -0.0000640700000000 ] - [ -0.0007531400000000, -0.0016300400000000, -0.0010907300000000 ] - [ -0.0000282800000000, 0.0063211700000000, -0.0005782600000000 ] - [ 0.0020733000000000, -0.0018440300000000, -0.0020186200000000 ] - [ -0.0000274400000000, -0.0025889500000000, -0.0005811600000000 ] - [ -0.0021280800000000, -0.0018528300000000, 0.0008602300000000 ] - [ 0.0003578000000000, 0.0018032800000000, 0.0001864200000000 ] - [ -0.0002999700000000, 0.0018080500000000, 0.0009691700000000 ] - [ 0.0000981500000000, -0.0018291600000000, 0.0012712200000000 ] - [ -0.0000420100000000, -0.0018338000000000, -0.0001139300000000 ] - [ -0.0004909600000000, -0.0019335500000000, -0.0021175800000000 ] - [ -0.0011191600000000, 0.0002473700000000, -0.0023716700000000 ] - [ -0.0004924600000000, 0.0014276300000000, -0.0021182800000000 ] - [ 0.0001353400000000, 0.0002520900000000, -0.0018640900000000 ] - [ -0.0063206700000000, -0.0010932500000000, -0.0058087000000000 ] - [ 0.0073202900000000, -0.0011381000000000, 0.0100519000000000 ] - [ 0.0013241700000000, 0.0024396600000000, 0.0031672700000000 ] - [ -0.0003366600000000, 0.0024410000000000, 0.0010785100000000 ] - [ -0.0005255600000000, -0.0108889500000000, 0.0021772400000000 ] - [ 0.0035035000000000, 0.0032055300000000, -0.0023501200000000 ] - [ -0.0004877500000000, 0.0030640100000000, 0.0021134300000000 ] - [ -0.0044748400000000, 0.0032004500000000, 0.0065618700000000 ] - [ 0.0112492800000000, -0.0011715700000000, -0.0021024100000000 ] - [ -0.0102962600000000, -0.0012130300000000, -0.0021351400000000 ] - [ -0.0008233200000000, 0.0026322600000000, -0.0018559200000000 ] - [ 0.0017964600000000, 0.0026350500000000, -0.0023763000000000 ] - [ -0.0102496400000000, -0.0036325400000000, -0.0018056800000000 ] - [ 0.0035874700000000, -0.0037186300000000, -0.0000246600000000 ] - [ -0.0016595800000000, 0.0042397600000000, -0.0011640800000000 ] - [ -0.0049873000000000, 0.0042381500000000, -0.0006867200000000 ] - [ 0.0033328000000000, -0.0044781700000000, 0.0009282400000000 ] - [ 0.0031537800000000, 0.0006804700000000, 0.0000580300000000 ] - [ 0.0033298000000000, 0.0031445200000000, 0.0009197100000000 ] - [ 0.0035023900000000, 0.0006914400000000, 0.0017852000000000 ] - [ 0.0017164200000000, -0.0035198100000000, -0.0142308300000000 ] - [ -0.0083995700000000, -0.0035354400000000, 0.0161064900000000 ] - [ -0.0040930300000000, 0.0038739500000000, 0.0028295600000000 ] - [ -0.0025744100000000, 0.0038821500000000, -0.0009710100000000 ] - [ 0.0033318500000000, -0.0037314700000000, -0.0009200500000000 ] - [ 0.0035973800000000, 0.0003890100000000, -0.0010270300000000 ] - [ 0.0033320800000000, 0.0029163000000000, -0.0009217800000000 ] - [ 0.0030661500000000, 0.0003970400000000, -0.0008134200000000 ] - [ 0.0015284500000000, -0.1587045200000000, 0.0028452300000000 ] - [ 0.0011977900000000, 0.0421506800000000, 0.0026778700000000 ] - [ 0.0010366100000000, 0.0080076200000000, 0.0033833000000000 ] - [ 0.0008731800000000, 0.0415486000000000, 0.0041027800000000 ] - [ 0.0141481400000000, -0.0026403300000000, 0.0103904700000000 ] - [ -0.0162678000000000, -0.0027075500000000, -0.0172223000000000 ] - [ -0.0022541000000000, 0.0050651800000000, -0.0052123800000000 ] - [ 0.0001781200000000, 0.0050654600000000, -0.0015770900000000 ] - [ 0.0010335300000000, -0.0032383400000000, -0.0033904900000000 ] - [ 0.0004953900000000, 0.0002746700000000, -0.0023976400000000 ] - [ 0.0010356000000000, 0.0026384000000000, -0.0033836500000000 ] - [ 0.0015762800000000, 0.0002873800000000, -0.0043740500000000 ] - [ -0.0013500800000000, -0.0019207400000000, 0.0033354700000000 ] - [ -0.0007232700000000, -0.0019255700000000, 0.0034377100000000 ] - [ -0.0006321300000000, 0.0019246700000000, 0.0032505200000000 ] - [ -0.0014401200000000, 0.0019307600000000, 0.0035236200000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008973600000000, -0.0010852500000000, 0.0014460100000000 ] - [ 0.0008973600000000, 0.0010852500000000, 0.0014460100000000 ] - [ -0.0014700500000000, 0.0007713300000000, 0.0003045200000000 ] - [ -0.0014700500000000, -0.0007713300000000, 0.0003045200000000 ] - [ 0.0000151800000000, 0.0000000000000000, 0.0033671600000000 ] - [ 0.0013499600000000, -0.0009091300000000, 0.0020032100000000 ] - [ 0.0018484400000000, 0.0000000000000000, 0.0011511100000000 ] - [ 0.0013499600000000, 0.0009091300000000, 0.0020032100000000 ] - [ -0.0019686600000000, 0.0003676200000000, -0.0040707100000000 ] - [ -0.0019686600000000, -0.0003676200000000, -0.0040707100000000 ] - [ -0.0018977200000000, -0.0000900600000000, -0.0005665000000000 ] - [ -0.0018977200000000, 0.0000900600000000, -0.0005665000000000 ] - [ 0.0024244000000000, 0.0000000000000000, -0.0107517300000000 ] - [ 0.0018020700000000, -0.0028712500000000, -0.0035054700000000 ] - [ 0.0018581000000000, 0.0000000000000000, -0.0010458600000000 ] - [ 0.0018020700000000, 0.0028712500000000, -0.0035054700000000 ] - [ -0.0013982600000000, 0.0008612000000000, 0.0010307500000000 ] - [ -0.0013982600000000, -0.0008612000000000, 0.0010307500000000 ] - [ -0.0002247800000000, -0.0003485400000000, 0.0009634400000000 ] - [ -0.0002247800000000, 0.0003485400000000, 0.0009634400000000 ] - [ 0.0011139400000000, 0.0000000000000000, -0.0028290000000000 ] - [ 0.0004901600000000, 0.0001171800000000, -0.0018344200000000 ] - [ 0.0001594200000000, 0.0000000000000000, -0.0011494400000000 ] - [ 0.0004901600000000, -0.0001171800000000, -0.0018344200000000 ] - [ -0.0047354000000000, -0.0116051900000000, 0.0211762400000000 ] - [ -0.0047354000000000, 0.0116051900000000, 0.0211762400000000 ] - [ -0.0007043600000000, 0.0000815800000000, 0.0010260700000000 ] - [ -0.0007043600000000, -0.0000815800000000, 0.0010260700000000 ] - [ -0.0004740300000000, 0.0000000000000000, -0.0072359400000000 ] - [ 0.0001679400000000, 0.0030094500000000, -0.0026922000000000 ] - [ 0.0003585700000000, 0.0000000000000000, -0.0000090000000000 ] - [ 0.0001679400000000, -0.0030094500000000, -0.0026922000000000 ] - [ 0.0010948900000000, -0.0014701600000000, 0.0096744900000000 ] - [ 0.0010948900000000, 0.0014701600000000, 0.0096744900000000 ] - [ 0.0005875100000000, 0.0001191500000000, -0.0008246500000000 ] - [ 0.0005875100000000, -0.0001191500000000, -0.0008246500000000 ] - [ 0.0043848400000000, 0.0000000000000000, 0.0208422700000000 ] - [ -0.0021439600000000, 0.0026028800000000, 0.0064163300000000 ] - [ -0.0009467700000000, 0.0000000000000000, 0.0038358400000000 ] - [ -0.0021439600000000, -0.0026028800000000, 0.0064163300000000 ] - [ 0.0009513800000000, 0.0003215000000000, 0.0014921100000000 ] - [ 0.0009513800000000, -0.0003215000000000, 0.0014921100000000 ] - [ 0.0007214100000000, -0.0002870600000000, 0.0023277400000000 ] - [ 0.0007214100000000, 0.0002870600000000, 0.0023277400000000 ] - [ -0.0019018600000000, 0.0000000000000000, -0.0059690900000000 ] - [ -0.0015546600000000, -0.0011084800000000, -0.0048709500000000 ] - [ -0.0008559100000000, 0.0000000000000000, -0.0036319400000000 ] - [ -0.0015546600000000, 0.0011084800000000, -0.0048709500000000 ] - [ -0.0008132000000000, 0.0000000000000000, 0.0140012500000000 ] - [ -0.0003715300000000, -0.0010764200000000, 0.0034702300000000 ] - [ 0.0000690000000000, 0.0000000000000000, 0.0011471100000000 ] - [ -0.0003715300000000, 0.0010764200000000, 0.0034702300000000 ] - [ -0.0030873600000000, -0.0011418100000000, -0.0021131200000000 ] - [ -0.0030873600000000, 0.0011418100000000, -0.0021131200000000 ] - [ -0.0000262900000000, 0.0004574900000000, -0.0009012900000000 ] - [ -0.0000262900000000, -0.0004574900000000, -0.0009012900000000 ] - [ 0.0046021200000000, 0.0000000000000000, -0.0022754200000000 ] - [ 0.0019562500000000, -0.0021028200000000, -0.0004786100000000 ] - [ 0.0003001700000000, 0.0000000000000000, -0.0002139400000000 ] - [ 0.0019562500000000, 0.0021028200000000, -0.0004786100000000 ] - [ -0.0002723900000000, -0.0004307800000000, -0.0027412100000000 ] - [ -0.0002723900000000, 0.0004307800000000, -0.0027412100000000 ] - [ -0.0000638600000000, 0.0003215900000000, -0.0007401700000000 ] - [ -0.0000638600000000, -0.0003215900000000, -0.0007401700000000 ] - [ -0.0002934500000000, 0.0000000000000000, 0.0007684500000000 ] - [ -0.0003708300000000, -0.0001059300000000, -0.0005604500000000 ] - [ -0.0003475700000000, 0.0000000000000000, -0.0015088600000000 ] - [ -0.0003708300000000, 0.0001059300000000, -0.0005604500000000 ] - [ 0.0091269700000000, -0.0069457000000000, 0.0111408300000000 ] - [ 0.0091269700000000, 0.0069457000000000, 0.0111408300000000 ] - [ 0.0008772600000000, 0.0010690300000000, 0.0021029600000000 ] - [ 0.0008772600000000, -0.0010690300000000, 0.0021029600000000 ] - [ -0.0154933700000000, 0.0000000000000000, 0.0198983800000000 ] - [ -0.0031664500000000, -0.0037940700000000, 0.0047717300000000 ] - [ -0.0005405700000000, 0.0000000000000000, 0.0021869800000000 ] - [ -0.0031664500000000, 0.0037940700000000, 0.0047717300000000 ] - [ -0.0023141500000000, 0.0002030100000000, -0.0084353900000000 ] - [ -0.0023141500000000, -0.0002030100000000, -0.0084353900000000 ] - [ 0.0006167300000000, 0.0002485700000000, -0.0031779400000000 ] - [ 0.0006167300000000, -0.0002485700000000, -0.0031779400000000 ] - [ -0.0022682100000000, -0.0035704300000000, -0.0076950700000000 ] - [ -0.0022682100000000, 0.0035704300000000, -0.0076950700000000 ] - [ -0.0032152500000000, 0.0003720700000000, -0.0022373000000000 ] - [ -0.0032152500000000, -0.0003720700000000, -0.0022373000000000 ] - [ 0.0043666400000000, 0.0000000000000000, 0.0004213300000000 ] - [ 0.0033013500000000, -0.0017678400000000, 0.0003433000000000 ] - [ 0.0032499100000000, 0.0000000000000000, 0.0008720700000000 ] - [ 0.0033013500000000, 0.0017678400000000, 0.0003433000000000 ] - [ -0.0093092700000000, -0.0058118900000000, 0.0129176000000000 ] - [ -0.0093092700000000, 0.0058118900000000, 0.0129176000000000 ] - [ -0.0036552500000000, 0.0019675100000000, 0.0012488000000000 ] - [ -0.0036552500000000, -0.0019675100000000, 0.0012488000000000 ] - [ 0.0034011200000000, 0.0000000000000000, 0.0085686200000000 ] - [ 0.0036477800000000, 0.0003469100000000, 0.0032908400000000 ] - [ 0.0035428100000000, 0.0000000000000000, 0.0002930200000000 ] - [ 0.0036477800000000, -0.0003469100000000, 0.0032908400000000 ] - [ -0.0080607800000000, 0.0000000000000000, -0.1236371800000000 ] - [ 0.0040476500000000, 0.0006447600000000, -0.0133343400000000 ] - [ 0.0008242600000000, 0.0000000000000000, 0.0021742900000000 ] - [ 0.0040476500000000, -0.0006447600000000, -0.0133343400000000 ] - [ 0.0130437600000000, 0.0137079300000000, 0.0115767200000000 ] - [ 0.0130437600000000, -0.0137079300000000, 0.0115767200000000 ] - [ -0.0007296900000000, -0.0018147300000000, -0.0036909500000000 ] - [ -0.0007296900000000, 0.0018147300000000, -0.0036909500000000 ] - [ 0.0000866200000000, 0.0000000000000000, -0.0018273600000000 ] - [ 0.0007885400000000, 0.0009876900000000, -0.0028030900000000 ] - [ 0.0009521000000000, 0.0000000000000000, -0.0032244000000000 ] - [ 0.0007885400000000, -0.0009876900000000, -0.0028030900000000 ] - [ -0.0011959900000000, 0.0000466500000000, 0.0066392500000000 ] - [ -0.0011959900000000, -0.0000466500000000, 0.0066392500000000 ] - [ -0.0012396800000000, 0.0001393200000000, 0.0048013100000000 ] - [ -0.0012396800000000, -0.0001393200000000, 0.0048013100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0048357300000000, 0.0010932500000000, -0.0026008700000000 ] - [ -0.0048357300000000, -0.0010932500000000, -0.0026008700000000 ] - [ -0.0024551800000000, -0.0007733100000000, -0.0014396500000000 ] - [ -0.0024551800000000, 0.0007733100000000, -0.0014396500000000 ] - [ 0.0039186900000000, 0.0000000000000000, -0.0022531300000000 ] - [ 0.0025838600000000, 0.0009232600000000, -0.0008839700000000 ] - [ 0.0020774900000000, 0.0000000000000000, -0.0000251800000000 ] - [ 0.0025838600000000, -0.0009232600000000, -0.0008839700000000 ] - [ -0.0019439500000000, -0.0003504800000000, 0.0052146100000000 ] - [ -0.0019439500000000, 0.0003504800000000, 0.0052146100000000 ] - [ -0.0020254200000000, 0.0000855900000000, 0.0017005200000000 ] - [ -0.0020254200000000, -0.0000855900000000, 0.0017005200000000 ] - [ 0.0015216000000000, 0.0000000000000000, 0.0095125000000000 ] - [ 0.0021253900000000, 0.0028654500000000, 0.0023891200000000 ] - [ 0.0020665100000000, 0.0000000000000000, -0.0000788600000000 ] - [ 0.0021253900000000, -0.0028654500000000, 0.0023891200000000 ] - [ 0.0009196000000000, -0.0008669800000000, 0.0000298700000000 ] - [ 0.0009196000000000, 0.0008669800000000, 0.0000298700000000 ] - [ -0.0002607900000000, 0.0003492100000000, 0.0000812900000000 ] - [ -0.0002607900000000, -0.0003492100000000, 0.0000812900000000 ] - [ -0.0006425000000000, 0.0000000000000000, 0.0017915400000000 ] - [ -0.0000032600000000, -0.0001220400000000, 0.0007896200000000 ] - [ 0.0003265100000000, 0.0000000000000000, 0.0001061400000000 ] - [ -0.0000032600000000, 0.0001220400000000, 0.0007896200000000 ] - [ 0.0038958100000000, 0.0106961900000000, -0.0216503400000000 ] - [ 0.0038958100000000, -0.0106961900000000, -0.0216503400000000 ] - [ 0.0002177100000000, -0.0000739400000000, -0.0020624900000000 ] - [ 0.0002177100000000, 0.0000739400000000, -0.0020624900000000 ] - [ 0.0009954200000000, 0.0000000000000000, 0.0083178500000000 ] - [ 0.0003198500000000, -0.0030288100000000, 0.0037353900000000 ] - [ 0.0001271900000000, 0.0000000000000000, 0.0010450600000000 ] - [ 0.0003198500000000, 0.0030288100000000, 0.0037353900000000 ] - [ 0.0006015300000000, 0.0008157500000000, -0.0162949000000000 ] - [ 0.0006015300000000, -0.0008157500000000, -0.0162949000000000 ] - [ 0.0010152100000000, -0.0001068100000000, -0.0052701300000000 ] - [ 0.0010152100000000, 0.0001068100000000, -0.0052701300000000 ] - [ -0.0064172400000000, 0.0000000000000000, -0.0149329600000000 ] - [ 0.0005382800000000, -0.0026110300000000, -0.0003522800000000 ] - [ -0.0006587200000000, 0.0000000000000000, 0.0022435400000000 ] - [ 0.0005382800000000, 0.0026110300000000, -0.0003522800000000 ] - [ 0.0006525600000000, -0.0003168800000000, 0.0046012700000000 ] - [ 0.0006525600000000, 0.0003168800000000, 0.0046012700000000 ] - [ 0.0008817200000000, 0.0002860700000000, 0.0037613100000000 ] - [ 0.0008817200000000, -0.0002860700000000, 0.0037613100000000 ] - [ 0.0002900300000000, 0.0000000000000000, -0.0001102800000000 ] - [ -0.0000556400000000, 0.0010995600000000, -0.0012126100000000 ] - [ -0.0007473900000000, 0.0000000000000000, -0.0024491400000000 ] - [ -0.0000556400000000, -0.0010995600000000, -0.0012126100000000 ] - [ 0.0009200200000000, 0.0000000000000000, -0.0127951200000000 ] - [ 0.0003187800000000, 0.0010922500000000, -0.0023075100000000 ] - [ -0.0001241900000000, 0.0000000000000000, 0.0000115200000000 ] - [ 0.0003187800000000, -0.0010922500000000, -0.0023075100000000 ] - [ 0.0031620400000000, 0.0011501100000000, 0.0009541900000000 ] - [ 0.0031620400000000, -0.0011501100000000, 0.0009541900000000 ] - [ 0.0000815800000000, -0.0004594500000000, -0.0002585100000000 ] - [ 0.0000815800000000, 0.0004594500000000, -0.0002585100000000 ] - [ -0.0046273300000000, 0.0000000000000000, 0.0011156800000000 ] - [ -0.0020161200000000, 0.0021024900000000, -0.0006632600000000 ] - [ -0.0003568300000000, 0.0000000000000000, -0.0009391700000000 ] - [ -0.0020161200000000, -0.0021024900000000, -0.0006632600000000 ] - [ 0.0003221000000000, 0.0004501300000000, 0.0039067300000000 ] - [ 0.0003221000000000, -0.0004501300000000, 0.0039067300000000 ] - [ 0.0001182000000000, -0.0003256600000000, 0.0018950800000000 ] - [ 0.0001182000000000, 0.0003256600000000, 0.0018950800000000 ] - [ -0.0007002400000000, 0.0000000000000000, -0.0050098300000000 ] - [ -0.0006143000000000, 0.0001113500000000, -0.0036761100000000 ] - [ -0.0006350900000000, 0.0000000000000000, -0.0027258600000000 ] - [ -0.0006143000000000, -0.0001113500000000, -0.0036761100000000 ] - [ -0.0080700900000000, 0.0068832500000000, -0.0068844200000000 ] - [ -0.0080700900000000, -0.0068832500000000, -0.0068844200000000 ] - [ 0.0001024200000000, -0.0010688300000000, 0.0021244400000000 ] - [ 0.0001024200000000, 0.0010688300000000, 0.0021244400000000 ] - [ 0.0147121700000000, 0.0000000000000000, -0.0158167700000000 ] - [ 0.0021909600000000, 0.0038119700000000, -0.0005322300000000 ] - [ -0.0004426000000000, 0.0000000000000000, 0.0020520900000000 ] - [ 0.0021909600000000, -0.0038119700000000, -0.0005322300000000 ] - [ 0.0033468500000000, -0.0001795400000000, 0.0041876200000000 ] - [ 0.0033468500000000, 0.0001795400000000, 0.0041876200000000 ] - [ 0.0003665400000000, -0.0002527700000000, -0.0010559900000000 ] - [ 0.0003665400000000, 0.0002527700000000, -0.0010559900000000 ] - [ -0.0044514600000000, 0.0036388600000000, 0.0058807300000000 ] - [ -0.0044514600000000, -0.0036388600000000, 0.0058807300000000 ] - [ -0.0034488400000000, -0.0003796200000000, 0.0003970800000000 ] - [ -0.0034488400000000, 0.0003796200000000, 0.0003970800000000 ] - [ 0.0022977700000000, 0.0000000000000000, 0.0014556700000000 ] - [ 0.0033575300000000, 0.0017747900000000, 0.0015119900000000 ] - [ 0.0034104100000000, 0.0000000000000000, 0.0009753800000000 ] - [ 0.0033575300000000, -0.0017747900000000, 0.0015119900000000 ] - [ 0.0026025500000000, 0.0057291200000000, -0.0110920700000000 ] - [ 0.0026025500000000, -0.0057291200000000, -0.0110920700000000 ] - [ -0.0030061400000000, -0.0019694500000000, 0.0005811900000000 ] - [ -0.0030061400000000, 0.0019694500000000, 0.0005811900000000 ] - [ 0.0032569500000000, 0.0000000000000000, -0.0104082200000000 ] - [ 0.0030115400000000, -0.0003296400000000, -0.0051397900000000 ] - [ 0.0031177400000000, 0.0000000000000000, -0.0021360800000000 ] - [ 0.0030115400000000, 0.0003296400000000, -0.0051397900000000 ] - [ 0.0108886800000000, 0.0000000000000000, 0.1308250000000000 ] - [ -0.0019737800000000, -0.0007804500000000, 0.0201337700000000 ] - [ 0.0012498600000000, 0.0000000000000000, 0.0045999600000000 ] - [ -0.0019737800000000, 0.0007804500000000, 0.0201337700000000 ] - [ -0.0152813700000000, -0.0139058700000000, -0.0184706500000000 ] - [ -0.0152813700000000, 0.0139058700000000, -0.0184706500000000 ] - [ -0.0013389400000000, 0.0018202900000000, -0.0030716800000000 ] - [ -0.0013389400000000, -0.0018202900000000, -0.0030716800000000 ] - [ 0.0019739800000000, 0.0000000000000000, -0.0049658200000000 ] - [ 0.0012878800000000, -0.0009889800000000, -0.0039841800000000 ] - [ 0.0011212100000000, 0.0000000000000000, -0.0035543000000000 ] - [ 0.0012878800000000, 0.0009889800000000, -0.0039841800000000 ] - [ -0.0008679100000000, -0.0000556800000000, 0.0001289400000000 ] - [ -0.0008679100000000, 0.0000556800000000, 0.0001289400000000 ] - [ -0.0008316400000000, -0.0001337900000000, 0.0019732800000000 ] - [ -0.0008316400000000, 0.0001337900000000, 0.0019732800000000 ]