# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c576b261-88d3-416e-ab82-37b959efbdce/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 BaZnCl4 / Pnna (52) / materials id 23373](https://mdr.nims.go.jp/datasets/977efd40-9070-4ea1-8ba2-3385a2b1485c) ## 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: "Pnna" number: 52 Hall_symbol: "-P 2a 2bc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.184405330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.835705500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.522650390000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.004863280000000, 0.537100870000000, 0.689034030000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.004863280000000, 0.962899130000000, 0.810965970000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.495136720000000, 0.462899130000000, 0.689034030000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.495136720000000, 0.037100870000000, 0.810965970000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.995136720000000, 0.462899130000000, 0.310965970000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.995136720000000, 0.037100870000000, 0.189034030000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.504863280000000, 0.537100870000000, 0.310965970000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.504863280000000, 0.962899130000000, 0.189034030000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.336377450000000, 0.314944830000000, 0.051286580000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.336377450000000, 0.185055170000000, 0.448713420000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.163622550000000, 0.685055170000000, 0.051286580000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.163622550000000, 0.814944830000000, 0.448713420000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.663622550000000, 0.685055170000000, 0.948713420000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.663622550000000, 0.814944830000000, 0.551286580000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.836377450000000, 0.314944830000000, 0.948713420000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.836377450000000, 0.185055170000000, 0.551286580000000 ] mass: 35.453000 - symbol: Zn # 17 coordinates: [ 0.750000000000000, 0.000000000000000, 0.675351180000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.750000000000000, 0.500000000000000, 0.824648820000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.324648820000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.250000000000000, 0.500000000000000, 0.175351180000000 ] mass: 65.380000 - symbol: Ba # 21 coordinates: [ 0.820057500000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 22 coordinates: [ 0.679942500000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.179942500000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.320057500000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.139190364973464, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.101670388565416, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.105012781005814 ] # c*unit_cell: lattice: - [ 7.184405330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.835705500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.522650390000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.004863280000000, 0.537100870000000, 0.689034030000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.004863280000000, 0.962899130000000, 0.810965970000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.495136720000000, 0.462899130000000, 0.689034030000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.495136720000000, 0.037100870000000, 0.810965970000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.995136720000000, 0.462899130000000, 0.310965970000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.995136720000000, 0.037100870000000, 0.189034030000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.504863280000000, 0.537100870000000, 0.310965970000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.504863280000000, 0.962899130000000, 0.189034030000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.336377450000000, 0.314944830000000, 0.051286580000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.336377450000000, 0.185055170000000, 0.448713420000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.163622550000000, 0.685055170000000, 0.051286580000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.163622550000000, 0.814944830000000, 0.448713420000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.663622550000000, 0.685055170000000, 0.948713420000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.663622550000000, 0.814944830000000, 0.551286580000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.836377450000000, 0.314944830000000, 0.948713420000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.836377450000000, 0.185055170000000, 0.551286580000000 ] mass: 35.453000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.750000000000000, 0.000000000000000, 0.675351180000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.750000000000000, 0.500000000000000, 0.824648820000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.324648820000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.250000000000000, 0.500000000000000, 0.175351180000000 ] mass: 65.380000 reduced_to: 20 - symbol: Ba # 21 coordinates: [ 0.820057500000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.679942500000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.179942500000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.320057500000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 24supercell: lattice: - [ 14.368810659999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.835705500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.045300780000002 ] # c points: - symbol: Cl # 1 coordinates: [ 0.002431640000000, 0.537100870000000, 0.344517015000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.502431640000000, 0.537100870000000, 0.344517015000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.002431640000000, 0.537100870000000, 0.844517015000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.502431640000000, 0.537100870000000, 0.844517015000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.002431640000000, 0.962899130000000, 0.405482985000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.502431640000000, 0.962899130000000, 0.405482985000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.002431640000000, 0.962899130000000, 0.905482985000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.502431640000000, 0.962899130000000, 0.905482985000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.247568360000000, 0.462899130000000, 0.344517015000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.747568360000000, 0.462899130000000, 0.344517015000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.247568360000000, 0.462899130000000, 0.844517015000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.747568360000000, 0.462899130000000, 0.844517015000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.247568360000000, 0.037100870000000, 0.405482985000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.747568360000000, 0.037100870000000, 0.405482985000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.247568360000000, 0.037100870000000, 0.905482985000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.747568360000000, 0.037100870000000, 0.905482985000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.497568360000000, 0.462899130000000, 0.155482985000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.997568360000000, 0.462899130000000, 0.155482985000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.497568360000000, 0.462899130000000, 0.655482985000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.997568360000000, 0.462899130000000, 0.655482985000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.497568360000000, 0.037100870000000, 0.094517015000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.997568360000000, 0.037100870000000, 0.094517015000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.497568360000000, 0.037100870000000, 0.594517015000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.997568360000000, 0.037100870000000, 0.594517015000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.252431640000000, 0.537100870000000, 0.155482985000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.752431640000000, 0.537100870000000, 0.155482985000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.252431640000000, 0.537100870000000, 0.655482985000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.752431640000000, 0.537100870000000, 0.655482985000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.252431640000000, 0.962899130000000, 0.094517015000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.752431640000000, 0.962899130000000, 0.094517015000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.252431640000000, 0.962899130000000, 0.594517015000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.752431640000000, 0.962899130000000, 0.594517015000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.168188725000000, 0.314944830000000, 0.025643290000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.668188725000000, 0.314944830000000, 0.025643290000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.168188725000000, 0.314944830000000, 0.525643290000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.668188725000000, 0.314944830000000, 0.525643290000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.168188725000000, 0.185055170000000, 0.224356710000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.668188725000000, 0.185055170000000, 0.224356710000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.168188725000000, 0.185055170000000, 0.724356710000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.668188725000000, 0.185055170000000, 0.724356710000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.081811275000000, 0.685055170000000, 0.025643290000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.581811275000000, 0.685055170000000, 0.025643290000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.081811275000000, 0.685055170000000, 0.525643290000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.581811275000000, 0.685055170000000, 0.525643290000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.081811275000000, 0.814944830000000, 0.224356710000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.581811275000000, 0.814944830000000, 0.224356710000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.081811275000000, 0.814944830000000, 0.724356710000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.581811275000000, 0.814944830000000, 0.724356710000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.331811275000000, 0.685055170000000, 0.474356710000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.831811275000000, 0.685055170000000, 0.474356710000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.331811275000000, 0.685055170000000, 0.974356710000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.831811275000000, 0.685055170000000, 0.974356710000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.331811275000000, 0.814944830000000, 0.275643290000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.831811275000000, 0.814944830000000, 0.275643290000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.331811275000000, 0.814944830000000, 0.775643290000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.831811275000000, 0.814944830000000, 0.775643290000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.418188725000000, 0.314944830000000, 0.474356710000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.918188725000000, 0.314944830000000, 0.474356710000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.418188725000000, 0.314944830000000, 0.974356710000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.918188725000000, 0.314944830000000, 0.974356710000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.418188725000000, 0.185055170000000, 0.275643290000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.918188725000000, 0.185055170000000, 0.275643290000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.418188725000000, 0.185055170000000, 0.775643290000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.918188725000000, 0.185055170000000, 0.775643290000000 ] mass: 35.453000 reduced_to: 61 - symbol: Zn # 65 coordinates: [ 0.375000000000000, 0.000000000000000, 0.337675590000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.875000000000000, 0.000000000000000, 0.337675590000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.375000000000000, 0.000000000000000, 0.837675590000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.875000000000000, 0.000000000000000, 0.837675590000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.375000000000000, 0.500000000000000, 0.412324410000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 70 coordinates: [ 0.875000000000000, 0.500000000000000, 0.412324410000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 71 coordinates: [ 0.375000000000000, 0.500000000000000, 0.912324410000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 72 coordinates: [ 0.875000000000000, 0.500000000000000, 0.912324410000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 73 coordinates: [ 0.125000000000000, 0.000000000000000, 0.162324410000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.625000000000000, 0.000000000000000, 0.162324410000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.125000000000000, 0.000000000000000, 0.662324410000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.625000000000000, 0.000000000000000, 0.662324410000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.125000000000000, 0.500000000000000, 0.087675590000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 78 coordinates: [ 0.625000000000000, 0.500000000000000, 0.087675590000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 79 coordinates: [ 0.125000000000000, 0.500000000000000, 0.587675590000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 80 coordinates: [ 0.625000000000000, 0.500000000000000, 0.587675590000000 ] mass: 65.380000 reduced_to: 77 - symbol: Ba # 81 coordinates: [ 0.410028750000000, 0.750000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.910028750000000, 0.750000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.410028750000000, 0.750000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.910028750000000, 0.750000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.339971250000000, 0.250000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.839971250000000, 0.250000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.339971250000000, 0.250000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.839971250000000, 0.250000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.089971250000000, 0.250000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.589971250000000, 0.250000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.089971250000000, 0.250000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.589971250000000, 0.250000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.160028750000000, 0.750000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 94 coordinates: [ 0.660028750000000, 0.750000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 95 coordinates: [ 0.160028750000000, 0.750000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 96 coordinates: [ 0.660028750000000, 0.750000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 93born_effective_charge:- # 1 (Cl) - [ -1.471178010000000, -0.163138220000000, 0.262705020000000 ] - [ -0.193253020000000, -1.205161300000000, 0.106256430000000 ] - [ 0.304514260000000, 0.103529730000000, -0.772872700000000 ]- # 2 (Cl) - [ -1.471178010000000, 0.163138220000000, -0.262705020000000 ] - [ 0.193253020000000, -1.205161300000000, 0.106256430000000 ] - [ -0.304514260000000, 0.103529730000000, -0.772872700000000 ]- # 3 (Cl) - [ -1.471178010000000, -0.163138220000000, -0.262705020000000 ] - [ -0.193253020000000, -1.205161300000000, -0.106256430000000 ] - [ -0.304514260000000, -0.103529730000000, -0.772872700000000 ]- # 4 (Cl) - [ -1.471178010000000, 0.163138220000000, 0.262705020000000 ] - [ 0.193253020000000, -1.205161300000000, -0.106256430000000 ] - [ 0.304514260000000, -0.103529730000000, -0.772872700000000 ]- # 5 (Cl) - [ -1.471178010000000, -0.163138220000000, 0.262705020000000 ] - [ -0.193253020000000, -1.205161300000000, 0.106256430000000 ] - [ 0.304514260000000, 0.103529730000000, -0.772872700000000 ]- # 6 (Cl) - [ -1.471178010000000, 0.163138220000000, -0.262705020000000 ] - [ 0.193253020000000, -1.205161300000000, 0.106256430000000 ] - [ -0.304514260000000, 0.103529730000000, -0.772872700000000 ]- # 7 (Cl) - [ -1.471178010000000, -0.163138220000000, -0.262705020000000 ] - [ -0.193253020000000, -1.205161300000000, -0.106256430000000 ] - [ -0.304514260000000, -0.103529730000000, -0.772872700000000 ]- # 8 (Cl) - [ -1.471178010000000, 0.163138220000000, 0.262705020000000 ] - [ 0.193253020000000, -1.205161300000000, -0.106256430000000 ] - [ 0.304514260000000, -0.103529730000000, -0.772872700000000 ]- # 9 (Cl) - [ -0.978501060000000, 0.181491450000000, -0.264233630000000 ] - [ 0.198489770000000, -1.077675300000000, -0.323011250000000 ] - [ -0.248598260000000, -0.318427240000000, -1.323020800000000 ]- # 10 (Cl) - [ -0.978501060000000, -0.181491450000000, 0.264233630000000 ] - [ -0.198489770000000, -1.077675300000000, -0.323011250000000 ] - [ 0.248598260000000, -0.318427240000000, -1.323020800000000 ]- # 11 (Cl) - [ -0.978501060000000, 0.181491450000000, 0.264233630000000 ] - [ 0.198489770000000, -1.077675300000000, 0.323011250000000 ] - [ 0.248598260000000, 0.318427240000000, -1.323020800000000 ]- # 12 (Cl) - [ -0.978501060000000, -0.181491450000000, -0.264233630000000 ] - [ -0.198489770000000, -1.077675300000000, 0.323011250000000 ] - [ -0.248598260000000, 0.318427240000000, -1.323020800000000 ]- # 13 (Cl) - [ -0.978501060000000, 0.181491450000000, -0.264233630000000 ] - [ 0.198489770000000, -1.077675300000000, -0.323011250000000 ] - [ -0.248598260000000, -0.318427240000000, -1.323020800000000 ]- # 14 (Cl) - [ -0.978501060000000, -0.181491450000000, 0.264233630000000 ] - [ -0.198489770000000, -1.077675300000000, -0.323011250000000 ] - [ 0.248598260000000, -0.318427240000000, -1.323020800000000 ]- # 15 (Cl) - [ -0.978501060000000, 0.181491450000000, 0.264233630000000 ] - [ 0.198489770000000, -1.077675300000000, 0.323011250000000 ] - [ 0.248598260000000, 0.318427240000000, -1.323020800000000 ]- # 16 (Cl) - [ -0.978501060000000, -0.181491450000000, -0.264233630000000 ] - [ -0.198489770000000, -1.077675300000000, 0.323011250000000 ] - [ -0.248598260000000, 0.318427240000000, -1.323020800000000 ]- # 17 (Zn) - [ 2.136385140000000, 0.114225960000000, 0.000000000000000 ] - [ 0.130195550000000, 1.852917800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.653164740000000 ]- # 18 (Zn) - [ 2.136385140000000, -0.114225960000000, 0.000000000000000 ] - [ -0.130195550000000, 1.852917800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.653164740000000 ]- # 19 (Zn) - [ 2.136385140000000, 0.114225960000000, 0.000000000000000 ] - [ 0.130195550000000, 1.852917800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.653164740000000 ]- # 20 (Zn) - [ 2.136385140000000, -0.114225960000000, 0.000000000000000 ] - [ -0.130195550000000, 1.852917800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.653164740000000 ]- # 21 (Ba) - [ 2.762973020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.712755400000000, 0.274378280000000 ] - [ 0.000000000000000, 0.371487250000000, 2.538622260000000 ]- # 22 (Ba) - [ 2.762973020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.712755400000000, -0.274378280000000 ] - [ 0.000000000000000, -0.371487250000000, 2.538622260000000 ]- # 23 (Ba) - [ 2.762973020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.712755400000000, 0.274378280000000 ] - [ 0.000000000000000, 0.371487250000000, 2.538622260000000 ]- # 24 (Ba) - [ 2.762973020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.712755400000000, -0.274378280000000 ] - [ 0.000000000000000, -0.371487250000000, 2.538622260000000 ]dielectric_constant: - [ 3.173968040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.083505100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.982514300000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0595573200000000, -0.0059690100000000, 0.0265958600000000 ] - [ -0.0008755000000000, 0.0048553300000000, 0.0003219400000000 ] - [ -0.0025383100000000, 0.0046759400000000, 0.0005089100000000 ] - [ -0.0023886800000000, 0.0046897200000000, 0.0005025700000000 ] - [ -0.0040157200000000, -0.0046780200000000, -0.0005595000000000 ] - [ -0.0016301400000000, -0.0046792200000000, -0.0004076800000000 ] - [ -0.0025936100000000, -0.0046545000000000, -0.0006456800000000 ] - [ -0.0024151000000000, -0.0046817000000000, -0.0005748700000000 ] - [ 0.0074772300000000, -0.0052205300000000, 0.0014370700000000 ] - [ 0.0112548300000000, -0.0027900400000000, 0.0006828500000000 ] - [ 0.0024809700000000, -0.0046870700000000, 0.0005281100000000 ] - [ 0.0024422700000000, -0.0046869700000000, 0.0004821700000000 ] - [ 0.0035465300000000, 0.0056840700000000, -0.0005084500000000 ] - [ 0.0023683500000000, 0.0046641500000000, -0.0004268000000000 ] - [ 0.0025091600000000, 0.0046755200000000, -0.0006119800000000 ] - [ 0.0024952900000000, 0.0046712000000000, -0.0006061300000000 ] - [ 0.0027688500000000, -0.0046523600000000, -0.0005848700000000 ] - [ 0.0018709900000000, -0.0047596000000000, -0.0007906400000000 ] - [ 0.0028375500000000, -0.0046395200000000, -0.0006572500000000 ] - [ 0.0019349200000000, -0.0048391400000000, -0.0004845000000000 ] - [ 0.0027616500000000, 0.0046598100000000, 0.0006245600000000 ] - [ 0.0020286700000000, 0.0048350300000000, 0.0003190800000000 ] - [ 0.0027585400000000, 0.0046449700000000, 0.0005975900000000 ] - [ 0.0020340400000000, 0.0048601200000000, 0.0004159100000000 ] - [ -0.0024371900000000, 0.0046439300000000, -0.0008348900000000 ] - [ -0.0024355300000000, 0.0046869200000000, -0.0002942600000000 ] - [ -0.0023942800000000, 0.0046922800000000, -0.0003848700000000 ] - [ -0.0023897500000000, 0.0046842800000000, -0.0007889700000000 ] - [ -0.0022447000000000, -0.0046899600000000, 0.0003090000000000 ] - [ -0.0025684300000000, -0.0046429900000000, 0.0006777000000000 ] - [ -0.0025724800000000, -0.0046412200000000, 0.0007258800000000 ] - [ -0.0022430500000000, -0.0047952000000000, 0.0002911000000000 ] - [ 0.0001347700000000, 0.0004138100000000, 0.0014197000000000 ] - [ 0.0002459100000000, 0.0005001600000000, 0.0016583400000000 ] - [ 0.0001265900000000, 0.0005192300000000, 0.0022617000000000 ] - [ 0.0004931300000000, 0.0004575500000000, 0.0013686200000000 ] - [ 0.0002503600000000, -0.0006081500000000, -0.0020669900000000 ] - [ 0.0002878100000000, -0.0002378700000000, -0.0013024000000000 ] - [ 0.0000983500000000, -0.0004983700000000, -0.0015793900000000 ] - [ 0.0003925100000000, -0.0004670700000000, -0.0018418400000000 ] - [ -0.0002765400000000, -0.0004133500000000, 0.0014587600000000 ] - [ -0.0000659700000000, -0.0005065900000000, 0.0015838000000000 ] - [ -0.0008302900000000, -0.0003671100000000, 0.0030819600000000 ] - [ 0.0003387200000000, -0.0005120000000000, 0.0013501000000000 ] - [ -0.0004355700000000, 0.0013039200000000, -0.0027198400000000 ] - [ 0.0001081700000000, 0.0004354900000000, -0.0013195400000000 ] - [ -0.0003988100000000, 0.0004838400000000, -0.0017149200000000 ] - [ -0.0000622000000000, 0.0005202200000000, -0.0016742100000000 ] - [ 0.0006014800000000, -0.0005053200000000, -0.0008500500000000 ] - [ 0.0030707500000000, -0.0031040400000000, -0.0061348900000000 ] - [ -0.0001708300000000, -0.0005118900000000, -0.0017376300000000 ] - [ -0.0002545600000000, -0.0004788100000000, -0.0016665700000000 ] - [ 0.0005357100000000, 0.0006805000000000, 0.0010933500000000 ] - [ -0.0001573500000000, -0.0003985700000000, 0.0021042100000000 ] - [ -0.0001649500000000, 0.0004798100000000, 0.0016030600000000 ] - [ -0.0001838500000000, 0.0004186100000000, 0.0014375900000000 ] - [ 0.0008183500000000, 0.0001558000000000, -0.0013488700000000 ] - [ 0.0006119600000000, 0.0053046400000000, -0.0068076300000000 ] - [ 0.0002856900000000, 0.0004871000000000, -0.0017354500000000 ] - [ 0.0001279400000000, 0.0004936200000000, -0.0016700400000000 ] - [ 0.0006795700000000, -0.0003721000000000, 0.0016634100000000 ] - [ -0.0002825500000000, 0.0000315300000000, 0.0016463700000000 ] - [ 0.0002646000000000, -0.0004568800000000, 0.0016197500000000 ] - [ 0.0000694100000000, -0.0004220600000000, 0.0013822300000000 ] - [ -0.0012723400000000, -0.0001806900000000, -0.0005856800000000 ] - [ 0.0011085300000000, 0.0001207500000000, -0.0002632300000000 ] - [ -0.0000973400000000, -0.0000170300000000, -0.0005662700000000 ] - [ 0.0001081500000000, 0.0000018800000000, -0.0004258800000000 ] - [ -0.0023082400000000, -0.0003157300000000, -0.0003514300000000 ] - [ 0.0306362100000000, 0.0048193100000000, -0.0194453000000000 ] - [ -0.0001142600000000, 0.0000261100000000, 0.0007389500000000 ] - [ 0.0001068700000000, -0.0000260100000000, 0.0007162400000000 ] - [ 0.0000931100000000, -0.0003236200000000, 0.0013901500000000 ] - [ -0.0002650800000000, -0.0001418200000000, 0.0002867900000000 ] - [ 0.0004651100000000, -0.0000379600000000, 0.0006102700000000 ] - [ -0.0004786900000000, -0.0000130600000000, 0.0007820500000000 ] - [ 0.0002390900000000, 0.0000589400000000, -0.0002188700000000 ] - [ -0.0003714000000000, -0.0000356600000000, -0.0007168900000000 ] - [ 0.0004263500000000, 0.0001996000000000, -0.0013948900000000 ] - [ -0.0005607700000000, 0.0000665600000000, -0.0002138400000000 ] - [ -0.0016080700000000, 0.0000176300000000, 0.0003392600000000 ] - [ -0.0000706100000000, 0.0000651400000000, -0.0001975500000000 ] - [ -0.0015864100000000, -0.0000402800000000, -0.0003131900000000 ] - [ 0.0002048000000000, 0.0002045900000000, 0.0010422600000000 ] - [ 0.0004934800000000, 0.0000177200000000, 0.0004074100000000 ] - [ 0.0014567300000000, -0.0000660500000000, -0.0004251000000000 ] - [ 0.0006434500000000, 0.0000513700000000, -0.0003714800000000 ] - [ 0.0008843300000000, -0.0002286900000000, 0.0012954400000000 ] - [ 0.0056442000000000, -0.0028876300000000, 0.0000948300000000 ] - [ -0.0010289300000000, -0.0011576500000000, 0.0000848400000000 ] - [ 0.0011478600000000, 0.0000290700000000, 0.0001962000000000 ] - [ 0.0008198600000000, 0.0000238900000000, 0.0001530600000000 ] - [ 0.0056531700000000, 0.0036592900000000, 0.0011124700000000 ] - [ -0.0029200400000000, 0.0014176600000000, -0.0005231900000000 ] - [ -0.0009142300000000, -0.0000299900000000, 0.0001902400000000 ] - [ -0.0010632800000000, -0.0000195100000000, 0.0001507000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0558729200000000, 0.0155447500000000, -0.0268952700000000 ] - [ -0.0040762300000000, 0.0045037800000000, 0.0007848900000000 ] - [ -0.0024178900000000, 0.0046808200000000, 0.0005970700000000 ] - [ -0.0025727900000000, 0.0046662300000000, 0.0006078400000000 ] - [ -0.0009461700000000, -0.0046791400000000, -0.0005461900000000 ] - [ -0.0033276600000000, -0.0046783900000000, -0.0007004600000000 ] - [ -0.0023624900000000, -0.0047025400000000, -0.0004609300000000 ] - [ -0.0025420100000000, -0.0046754900000000, -0.0005315500000000 ] - [ -0.0024225000000000, -0.0041533000000000, -0.0003188000000000 ] - [ -0.0064298000000000, -0.0065988000000000, 0.0004126700000000 ] - [ 0.0024798900000000, -0.0046690400000000, 0.0005826800000000 ] - [ 0.0025135800000000, -0.0046702200000000, 0.0006247100000000 ] - [ 0.0014120400000000, 0.0036926000000000, -0.0005987700000000 ] - [ 0.0025904000000000, 0.0046929800000000, -0.0006788700000000 ] - [ 0.0024476300000000, 0.0046814600000000, -0.0004946000000000 ] - [ 0.0024604500000000, 0.0046856400000000, -0.0004997900000000 ] - [ 0.0021877600000000, -0.0047041600000000, -0.0005220600000000 ] - [ 0.0030818500000000, -0.0045959000000000, -0.0003037400000000 ] - [ 0.0021203200000000, -0.0047172200000000, -0.0004498100000000 ] - [ 0.0030246000000000, -0.0045173900000000, -0.0006270000000000 ] - [ 0.0021962500000000, 0.0046969100000000, 0.0004818200000000 ] - [ 0.0029237700000000, 0.0045232700000000, 0.0007854500000000 ] - [ 0.0021959900000000, 0.0047121900000000, 0.0005088400000000 ] - [ 0.0029246900000000, 0.0044971800000000, 0.0006927700000000 ] - [ -0.0025206800000000, 0.0047122700000000, -0.0002733900000000 ] - [ -0.0025187700000000, 0.0046707100000000, -0.0008117800000000 ] - [ -0.0025684200000000, 0.0046635400000000, -0.0007264900000000 ] - [ -0.0025659200000000, 0.0046720100000000, -0.0003191400000000 ] - [ -0.0027099800000000, -0.0046673600000000, 0.0007955800000000 ] - [ -0.0023884500000000, -0.0047138600000000, 0.0004289100000000 ] - [ -0.0023898700000000, -0.0047143400000000, 0.0003849500000000 ] - [ -0.0027094500000000, -0.0045617500000000, 0.0008137000000000 ] - [ 0.0002569200000000, 0.0005238300000000, 0.0017992200000000 ] - [ 0.0001471900000000, 0.0004362600000000, 0.0015605100000000 ] - [ 0.0002608800000000, 0.0004232800000000, 0.0009593800000000 ] - [ -0.0000975100000000, 0.0004805400000000, 0.0018526400000000 ] - [ 0.0001415900000000, -0.0003256200000000, -0.0011489800000000 ] - [ 0.0001053700000000, -0.0007002900000000, -0.0019187700000000 ] - [ 0.0002922400000000, -0.0004422900000000, -0.0016429000000000 ] - [ 0.0000019900000000, -0.0004667700000000, -0.0013765000000000 ] - [ -0.0001172300000000, -0.0005242200000000, 0.0017615000000000 ] - [ -0.0003265400000000, -0.0004296200000000, 0.0016345900000000 ] - [ 0.0004325800000000, -0.0005757700000000, 0.0001400500000000 ] - [ -0.0007299600000000, -0.0004267300000000, 0.0018708000000000 ] - [ 0.0000380900000000, -0.0003690900000000, -0.0005008300000000 ] - [ -0.0004997600000000, 0.0005029600000000, -0.0019011400000000 ] - [ 0.0000066800000000, 0.0004569600000000, -0.0015087100000000 ] - [ -0.0003311600000000, 0.0004144300000000, -0.0015434500000000 ] - [ -0.0009923500000000, -0.0004319500000000, -0.0023647800000000 ] - [ -0.0034799900000000, 0.0021836600000000, 0.0029550100000000 ] - [ -0.0002204000000000, -0.0004303400000000, -0.0014856500000000 ] - [ -0.0001383200000000, -0.0004584100000000, -0.0015521100000000 ] - [ -0.0009252700000000, 0.0002597300000000, 0.0021253000000000 ] - [ -0.0002396200000000, 0.0013431700000000, 0.0011107600000000 ] - [ -0.0002277400000000, 0.0004578200000000, 0.0016171000000000 ] - [ -0.0002086800000000, 0.0005172700000000, 0.0017807500000000 ] - [ -0.0004242800000000, 0.0007785300000000, -0.0018657800000000 ] - [ -0.0002057600000000, -0.0043595100000000, 0.0035894200000000 ] - [ 0.0001054200000000, 0.0004548900000000, -0.0014878000000000 ] - [ 0.0002645900000000, 0.0004428900000000, -0.0015486900000000 ] - [ -0.0002874900000000, -0.0005674600000000, 0.0015564000000000 ] - [ 0.0006782900000000, -0.0009648700000000, 0.0015730600000000 ] - [ 0.0001274600000000, -0.0004806100000000, 0.0016009000000000 ] - [ 0.0003230700000000, -0.0005140700000000, 0.0018355400000000 ] - [ 0.0012814900000000, 0.0001828300000000, -0.0006411400000000 ] - [ -0.0010973900000000, -0.0001200900000000, -0.0009617800000000 ] - [ 0.0001102400000000, 0.0000193900000000, -0.0006607200000000 ] - [ -0.0000957000000000, 0.0000002000000000, -0.0008004300000000 ] - [ 0.0022856000000000, 0.0003099900000000, 0.0015658700000000 ] - [ -0.0320836200000000, -0.0051876700000000, 0.0219687500000000 ] - [ 0.0001013000000000, -0.0000272100000000, 0.0004891700000000 ] - [ -0.0001201100000000, 0.0000249400000000, 0.0005111900000000 ] - [ -0.0001054700000000, 0.0003210000000000, -0.0001622800000000 ] - [ 0.0002507100000000, 0.0001394000000000, 0.0009413500000000 ] - [ -0.0004749600000000, 0.0000354300000000, 0.0006169900000000 ] - [ 0.0004633600000000, 0.0000104700000000, 0.0004446500000000 ] - [ -0.0002195300000000, -0.0000562700000000, -0.0010079800000000 ] - [ 0.0003820800000000, 0.0000368400000000, -0.0005092500000000 ] - [ -0.0004095600000000, -0.0001994600000000, 0.0001684500000000 ] - [ 0.0005707100000000, -0.0000642900000000, -0.0010139600000000 ] - [ -0.0003614800000000, -0.0000175800000000, -0.0003357400000000 ] - [ -0.0018994500000000, -0.0000622100000000, 0.0001944200000000 ] - [ -0.0003837600000000, 0.0000396800000000, 0.0003094900000000 ] - [ -0.0021739300000000, -0.0002032400000000, -0.0010392800000000 ] - [ 0.0014762500000000, -0.0000169900000000, -0.0004039700000000 ] - [ 0.0005087200000000, 0.0000647900000000, 0.0004232300000000 ] - [ 0.0013265000000000, -0.0000511300000000, 0.0003683600000000 ] - [ 0.0010805800000000, 0.0002267300000000, -0.0012866200000000 ] - [ -0.0036437500000000, 0.0028117600000000, -0.0000864100000000 ] - [ 0.0029938800000000, 0.0011644700000000, -0.0000883400000000 ] - [ 0.0008221500000000, -0.0000294100000000, -0.0001957200000000 ] - [ 0.0011478900000000, -0.0000238400000000, -0.0001521800000000 ] - [ -0.0074079900000000, -0.0034411900000000, -0.0010568000000000 ] - [ 0.0009421700000000, -0.0014228300000000, 0.0005198000000000 ] - [ -0.0010533200000000, 0.0000298100000000, -0.0001895600000000 ] - [ -0.0009070500000000, 0.0000196500000000, -0.0001496600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0134831600000000, -0.0231699900000000, 0.0087066600000000 ] - [ -0.0023035400000000, 0.0045342700000000, 0.0004974300000000 ] - [ -0.0024831500000000, 0.0046626800000000, 0.0005343800000000 ] - [ -0.0024736000000000, 0.0046708700000000, 0.0005470600000000 ] - [ -0.0024857300000000, -0.0027907700000000, -0.0006121000000000 ] - [ -0.0024793600000000, -0.0045754600000000, -0.0005204200000000 ] - [ -0.0025049200000000, -0.0046524400000000, -0.0005853700000000 ] - [ -0.0024787800000000, -0.0046684300000000, -0.0005687100000000 ] - [ 0.0019460800000000, -0.0056366900000000, 0.0006022400000000 ] - [ 0.0044019500000000, -0.0052069100000000, 0.0006231700000000 ] - [ 0.0024763300000000, -0.0046915800000000, 0.0005473400000000 ] - [ 0.0024720700000000, -0.0046958800000000, 0.0005374600000000 ] - [ 0.0014968000000000, 0.0067944700000000, -0.0003928500000000 ] - [ 0.0024938600000000, 0.0050031800000000, -0.0004942000000000 ] - [ 0.0024851300000000, 0.0046887200000000, -0.0005775100000000 ] - [ 0.0024876800000000, 0.0046932300000000, -0.0005747300000000 ] - [ 0.0025066200000000, -0.0047099000000000, -0.0005568100000000 ] - [ 0.0023969800000000, -0.0049704800000000, -0.0001799300000000 ] - [ 0.0025210200000000, -0.0047314300000000, -0.0005675400000000 ] - [ 0.0023229900000000, -0.0049923400000000, -0.0005738200000000 ] - [ 0.0025172000000000, 0.0047187400000000, 0.0005643900000000 ] - [ 0.0022962700000000, 0.0049575000000000, 0.0004625500000000 ] - [ 0.0024979400000000, 0.0047195600000000, 0.0005617000000000 ] - [ 0.0023274900000000, 0.0049562100000000, 0.0004434200000000 ] - [ -0.0024724500000000, 0.0045856300000000, -0.0006033600000000 ] - [ -0.0025140300000000, 0.0045862300000000, -0.0005391000000000 ] - [ -0.0024788500000000, 0.0044984900000000, -0.0005473700000000 ] - [ -0.0024665600000000, 0.0044991700000000, -0.0005432500000000 ] - [ -0.0023616700000000, -0.0044896400000000, 0.0004764100000000 ] - [ -0.0025197300000000, -0.0045766400000000, 0.0005477300000000 ] - [ -0.0025202500000000, -0.0045765000000000, 0.0005813800000000 ] - [ -0.0024668600000000, -0.0044906900000000, 0.0005761200000000 ] - [ 0.0001915900000000, 0.0004381300000000, 0.0015954400000000 ] - [ 0.0002258300000000, 0.0004482100000000, 0.0016154700000000 ] - [ -0.0001201800000000, 0.0000913400000000, 0.0009314700000000 ] - [ 0.0003906300000000, 0.0003457600000000, 0.0015476100000000 ] - [ -0.0000082500000000, 0.0000022800000000, -0.0008927400000000 ] - [ 0.0002730200000000, -0.0003660000000000, -0.0015254400000000 ] - [ 0.0001793300000000, -0.0004550000000000, -0.0016593600000000 ] - [ 0.0003140100000000, -0.0004083200000000, -0.0016877200000000 ] - [ -0.0001829300000000, -0.0005367800000000, 0.0015574300000000 ] - [ -0.0001717900000000, -0.0004847400000000, 0.0015903000000000 ] - [ -0.0001036900000000, -0.0008511500000000, 0.0029261900000000 ] - [ -0.0002258800000000, -0.0005522700000000, 0.0016867400000000 ] - [ 0.0000871700000000, 0.0018737600000000, -0.0029338100000000 ] - [ -0.0002004100000000, 0.0005057100000000, -0.0016487700000000 ] - [ -0.0001816300000000, 0.0005598600000000, -0.0016081100000000 ] - [ -0.0001724200000000, 0.0004954000000000, -0.0016162800000000 ] - [ 0.0003188700000000, -0.0008167400000000, -0.0012608100000000 ] - [ -0.0019735000000000, 0.0005453400000000, 0.0005337300000000 ] - [ -0.0001954500000000, -0.0004947900000000, -0.0016601500000000 ] - [ -0.0002199200000000, -0.0005029400000000, -0.0016850700000000 ] - [ 0.0003270600000000, 0.0007697400000000, 0.0012956200000000 ] - [ -0.0008806600000000, 0.0016273300000000, 0.0014164100000000 ] - [ -0.0001939200000000, 0.0004794200000000, 0.0016160500000000 ] - [ -0.0002068200000000, 0.0004946000000000, 0.0016358200000000 ] - [ 0.0002374900000000, 0.0003778900000000, -0.0015689000000000 ] - [ 0.0025053100000000, 0.0044401600000000, -0.0078070700000000 ] - [ 0.0002050700000000, 0.0004697300000000, -0.0016239100000000 ] - [ 0.0001819700000000, 0.0004636100000000, -0.0016001700000000 ] - [ 0.0002285000000000, -0.0003995900000000, 0.0016343600000000 ] - [ 0.0010291100000000, 0.0012602800000000, 0.0020851000000000 ] - [ 0.0001985700000000, -0.0004537800000000, 0.0015775800000000 ] - [ 0.0001439400000000, -0.0004134900000000, 0.0014658900000000 ] - [ 0.0000151800000000, -0.0003417600000000, -0.0009713600000000 ] - [ 0.0000100300000000, -0.0016101800000000, -0.0002753500000000 ] - [ -0.0000089500000000, -0.0000251400000000, -0.0005867800000000 ] - [ -0.0000026600000000, -0.0000760500000000, -0.0005537500000000 ] - [ -0.0001240500000000, 0.0003083300000000, 0.0008158700000000 ] - [ 0.0072243500000000, 0.0040874800000000, -0.0041907500000000 ] - [ -0.0000190100000000, 0.0000256600000000, 0.0006479300000000 ] - [ -0.0000090300000000, 0.0000397700000000, 0.0006502600000000 ] - [ -0.0002317900000000, -0.0012081500000000, 0.0008888500000000 ] - [ -0.0000135700000000, -0.0001742400000000, 0.0005745400000000 ] - [ 0.0001506100000000, -0.0001428800000000, 0.0006884600000000 ] - [ -0.0000389900000000, -0.0000650500000000, 0.0006022200000000 ] - [ 0.0001020500000000, 0.0001216000000000, -0.0005646500000000 ] - [ -0.0000110200000000, 0.0000300100000000, -0.0006018500000000 ] - [ -0.0000741300000000, 0.0010824600000000, -0.0007057700000000 ] - [ -0.0000525300000000, 0.0002715900000000, -0.0005766200000000 ] - [ -0.0011093200000000, 0.0000670800000000, 0.0001787000000000 ] - [ -0.0006801200000000, 0.0000582200000000, 0.0006479800000000 ] - [ -0.0010574900000000, -0.0000580400000000, -0.0001840100000000 ] - [ -0.0009259900000000, -0.0001384300000000, -0.0005525800000000 ] - [ 0.0010503300000000, 0.0000126800000000, -0.0000867200000000 ] - [ 0.0008797800000000, 0.0000388000000000, -0.0004949100000000 ] - [ 0.0011326900000000, -0.0000302700000000, 0.0001137700000000 ] - [ 0.0005382000000000, -0.0001690600000000, 0.0011162500000000 ] - [ -0.0015305200000000, 0.0094502300000000, -0.0026557200000000 ] - [ 0.0006285600000000, -0.0002338700000000, -0.0000366800000000 ] - [ 0.0010196900000000, 0.0000087700000000, 0.0000762300000000 ] - [ 0.0009617200000000, 0.0000114300000000, 0.0000569200000000 ] - [ 0.0036018700000000, 0.0045406000000000, 0.0014791000000000 ] - [ -0.0006201300000000, 0.0002327200000000, 0.0000979200000000 ] - [ -0.0009774200000000, -0.0000042000000000, 0.0000560500000000 ] - [ -0.0009821500000000, -0.0000062400000000, 0.0000412200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0080189400000000, 0.0327872000000000, -0.0077150100000000 ] - [ -0.0026526100000000, 0.0048215900000000, 0.0006138600000000 ] - [ -0.0024763900000000, 0.0046940800000000, 0.0005765400000000 ] - [ -0.0024949200000000, 0.0046844100000000, 0.0005707900000000 ] - [ -0.0024834400000000, -0.0065594300000000, -0.0004995500000000 ] - [ -0.0024806800000000, -0.0047799600000000, -0.0005956700000000 ] - [ -0.0024548100000000, -0.0047045300000000, -0.0005267100000000 ] - [ -0.0024851200000000, -0.0046879400000000, -0.0005448200000000 ] - [ 0.0030111200000000, -0.0037185300000000, 0.0005122800000000 ] - [ 0.0005960800000000, -0.0041342100000000, 0.0004884700000000 ] - [ 0.0024921400000000, -0.0046633600000000, 0.0005710800000000 ] - [ 0.0024868500000000, -0.0046610100000000, 0.0005743900000000 ] - [ 0.0034889900000000, 0.0025528900000000, -0.0007253200000000 ] - [ 0.0024638500000000, 0.0043538900000000, -0.0006162800000000 ] - [ 0.0024792100000000, 0.0046676600000000, -0.0005364600000000 ] - [ 0.0024712600000000, 0.0046636500000000, -0.0005364000000000 ] - [ 0.0024545800000000, -0.0046456600000000, -0.0005553200000000 ] - [ 0.0025594800000000, -0.0043844500000000, -0.0009262400000000 ] - [ 0.0024436800000000, -0.0046241600000000, -0.0005470100000000 ] - [ 0.0026423600000000, -0.0043623800000000, -0.0005442400000000 ] - [ 0.0024492100000000, 0.0046369000000000, 0.0005506900000000 ] - [ 0.0026593300000000, 0.0044007400000000, 0.0006465400000000 ] - [ 0.0024603500000000, 0.0046376400000000, 0.0005494000000000 ] - [ 0.0026378700000000, 0.0043992000000000, 0.0006738400000000 ] - [ -0.0024871400000000, 0.0047704500000000, -0.0005100000000000 ] - [ -0.0024452500000000, 0.0047709000000000, -0.0005712100000000 ] - [ -0.0024889500000000, 0.0048573500000000, -0.0005702400000000 ] - [ -0.0024955300000000, 0.0048574900000000, -0.0005728400000000 ] - [ -0.0025940400000000, -0.0048669500000000, 0.0006319300000000 ] - [ -0.0024467700000000, -0.0047785100000000, 0.0005677600000000 ] - [ -0.0024482100000000, -0.0047783500000000, 0.0005377300000000 ] - [ -0.0024884500000000, -0.0048677700000000, 0.0005323100000000 ] - [ 0.0002016600000000, 0.0005015500000000, 0.0016258300000000 ] - [ 0.0001671100000000, 0.0004909400000000, 0.0016073100000000 ] - [ 0.0005098400000000, 0.0008600800000000, 0.0023000900000000 ] - [ 0.0000036700000000, 0.0005974200000000, 0.0016750400000000 ] - [ 0.0004035700000000, -0.0009374800000000, -0.0023325400000000 ] - [ 0.0001183200000000, -0.0005753300000000, -0.0016984300000000 ] - [ 0.0002115100000000, -0.0004901500000000, -0.0015680500000000 ] - [ 0.0000809500000000, -0.0005264200000000, -0.0015339400000000 ] - [ -0.0002106300000000, -0.0004022400000000, 0.0016648900000000 ] - [ -0.0002213400000000, -0.0004539700000000, 0.0016322400000000 ] - [ -0.0002913200000000, -0.0001000900000000, 0.0003026100000000 ] - [ -0.0001636900000000, -0.0003902100000000, 0.0015364800000000 ] - [ -0.0004756700000000, -0.0009211700000000, -0.0003053200000000 ] - [ -0.0001903000000000, 0.0004372200000000, -0.0015757700000000 ] - [ -0.0002106900000000, 0.0003852400000000, -0.0016211000000000 ] - [ -0.0002220900000000, 0.0004402900000000, -0.0016047400000000 ] - [ -0.0007068200000000, -0.0001288200000000, -0.0019574700000000 ] - [ 0.0015999600000000, -0.0015119800000000, -0.0037805000000000 ] - [ -0.0001947500000000, -0.0004528500000000, -0.0015689900000000 ] - [ -0.0001742800000000, -0.0004359000000000, -0.0015371800000000 ] - [ -0.0007127800000000, 0.0001752600000000, 0.0019245800000000 ] - [ 0.0004714500000000, -0.0006830600000000, 0.0018006000000000 ] - [ -0.0001979500000000, 0.0004627200000000, 0.0016085800000000 ] - [ -0.0001865000000000, 0.0004421800000000, 0.0015843400000000 ] - [ 0.0001568500000000, 0.0005626100000000, -0.0016549300000000 ] - [ -0.0021291100000000, -0.0034960200000000, 0.0046160500000000 ] - [ 0.0001857800000000, 0.0004779400000000, -0.0016051400000000 ] - [ 0.0002111600000000, 0.0004748800000000, -0.0016226300000000 ] - [ 0.0001660000000000, -0.0005430000000000, 0.0015923400000000 ] - [ -0.0006485900000000, -0.0022210800000000, 0.0011291600000000 ] - [ 0.0001932500000000, -0.0004878200000000, 0.0016479300000000 ] - [ 0.0002494000000000, -0.0005240000000000, 0.0017546000000000 ] - [ -0.0000155400000000, 0.0003430000000000, -0.0002486500000000 ] - [ 0.0000154200000000, 0.0016121500000000, -0.0009505300000000 ] - [ 0.0000214000000000, 0.0000276700000000, -0.0006379100000000 ] - [ 0.0000159300000000, 0.0000787800000000, -0.0006702500000000 ] - [ 0.0001057000000000, -0.0003076700000000, 0.0004125900000000 ] - [ -0.0071979400000000, -0.0040108500000000, 0.0053855600000000 ] - [ 0.0000054600000000, -0.0000264000000000, 0.0005787400000000 ] - [ -0.0000035100000000, -0.0000412200000000, 0.0005762400000000 ] - [ 0.0002187600000000, 0.0012031100000000, 0.0003414200000000 ] - [ 0.0000002800000000, 0.0001711500000000, 0.0006490000000000 ] - [ -0.0001611200000000, 0.0001410200000000, 0.0005357800000000 ] - [ 0.0000230200000000, 0.0000628900000000, 0.0006235600000000 ] - [ -0.0000853800000000, -0.0001190200000000, -0.0006605900000000 ] - [ 0.0000215200000000, -0.0000286900000000, -0.0006239900000000 ] - [ 0.0000914900000000, -0.0010840200000000, -0.0005195100000000 ] - [ 0.0000618900000000, -0.0002701200000000, -0.0006472500000000 ] - [ -0.0008615900000000, -0.0000653000000000, -0.0001761500000000 ] - [ -0.0012850800000000, -0.0000537400000000, -0.0006470100000000 ] - [ -0.0009143500000000, 0.0000583000000000, 0.0001822700000000 ] - [ -0.0010364000000000, 0.0001414700000000, 0.0005610600000000 ] - [ 0.0009152700000000, -0.0000138900000000, 0.0000893200000000 ] - [ 0.0010905700000000, -0.0000428800000000, 0.0004952000000000 ] - [ 0.0008331400000000, 0.0000303200000000, -0.0001159100000000 ] - [ 0.0014307000000000, 0.0001673000000000, -0.0011110700000000 ] - [ 0.0037370800000000, -0.0099335400000000, 0.0027674800000000 ] - [ 0.0013292900000000, 0.0002247300000000, 0.0000365300000000 ] - [ 0.0009496900000000, -0.0000086400000000, -0.0000749400000000 ] - [ 0.0010052700000000, -0.0000111800000000, -0.0000557200000000 ] - [ -0.0053619100000000, -0.0043992400000000, -0.0014372300000000 ] - [ -0.0013590300000000, -0.0002217000000000, -0.0001042900000000 ] - [ -0.0009897400000000, 0.0000040800000000, -0.0000543500000000 ] - [ -0.0009872500000000, 0.0000065700000000, -0.0000395800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0247004900000000, 0.0129798400000000, -0.0327988800000000 ] - [ -0.0027117500000000, 0.0046180400000000, 0.0004888900000000 ] - [ -0.0025238200000000, 0.0046562000000000, 0.0007244800000000 ] - [ -0.0025383700000000, 0.0046643700000000, 0.0006601800000000 ] - [ -0.0024736000000000, -0.0047336900000000, -0.0009560300000000 ] - [ -0.0026299600000000, -0.0046397900000000, -0.0006856400000000 ] - [ -0.0023875300000000, -0.0047067500000000, -0.0003855300000000 ] - [ -0.0024618500000000, -0.0046896400000000, -0.0004654800000000 ] - [ 0.0015973400000000, -0.0047205700000000, -0.0004081000000000 ] - [ 0.0023653800000000, -0.0047415200000000, 0.0003399100000000 ] - [ 0.0025130700000000, -0.0046643500000000, 0.0006794900000000 ] - [ 0.0025509600000000, -0.0046590500000000, 0.0007036000000000 ] - [ 0.0025259800000000, 0.0045103800000000, -0.0006151200000000 ] - [ 0.0026076100000000, 0.0046167600000000, -0.0009619600000000 ] - [ 0.0024250000000000, 0.0046980000000000, -0.0004320700000000 ] - [ 0.0024266600000000, 0.0046964500000000, -0.0004227600000000 ] - [ 0.0024500500000000, -0.0046781800000000, -0.0005424200000000 ] - [ 0.0022393400000000, -0.0043112900000000, 0.0019980300000000 ] - [ 0.0023782400000000, -0.0046881700000000, -0.0005068300000000 ] - [ 0.0025559300000000, -0.0046910900000000, -0.0003350400000000 ] - [ 0.0024394500000000, 0.0046831400000000, 0.0005571200000000 ] - [ 0.0026191900000000, 0.0045633000000000, 0.0007461700000000 ] - [ 0.0024085800000000, 0.0046846800000000, 0.0005544000000000 ] - [ 0.0027174800000000, 0.0045849900000000, 0.0007497600000000 ] - [ -0.0027379400000000, 0.0046616500000000, -0.0004623100000000 ] - [ -0.0022016400000000, 0.0047241900000000, -0.0004620600000000 ] - [ -0.0022489800000000, 0.0046623500000000, -0.0004424700000000 ] - [ -0.0026534100000000, 0.0046652900000000, -0.0004411500000000 ] - [ -0.0027394200000000, -0.0046994700000000, 0.0007222800000000 ] - [ -0.0023159700000000, -0.0046985100000000, 0.0005702000000000 ] - [ -0.0023601200000000, -0.0046668300000000, 0.0005704000000000 ] - [ -0.0027228900000000, -0.0045998300000000, 0.0007228100000000 ] - [ 0.0000595700000000, 0.0006501500000000, 0.0019229300000000 ] - [ 0.0002782900000000, 0.0005132100000000, 0.0017891200000000 ] - [ 0.0004765900000000, 0.0002608300000000, 0.0015580500000000 ] - [ -0.0000590400000000, 0.0004811600000000, 0.0015022300000000 ] - [ 0.0000934100000000, -0.0005061800000000, -0.0017043400000000 ] - [ 0.0003011700000000, -0.0004988500000000, -0.0017792100000000 ] - [ 0.0002351100000000, -0.0004126400000000, -0.0014303700000000 ] - [ 0.0000280200000000, -0.0004535200000000, -0.0013575900000000 ] - [ -0.0003148300000000, -0.0006884100000000, 0.0020171600000000 ] - [ -0.0001917800000000, -0.0005186400000000, 0.0017504100000000 ] - [ 0.0004309500000000, 0.0001440600000000, 0.0028705800000000 ] - [ -0.0004234000000000, -0.0004313100000000, 0.0015883800000000 ] - [ -0.0006415600000000, -0.0006495600000000, -0.0009519000000000 ] - [ -0.0001934800000000, 0.0005182700000000, -0.0017721000000000 ] - [ -0.0000524000000000, 0.0004503300000000, -0.0012931400000000 ] - [ -0.0002371200000000, 0.0004145900000000, -0.0014634900000000 ] - [ -0.0002927600000000, -0.0005516400000000, -0.0019571200000000 ] - [ -0.0036563300000000, 0.0017437300000000, 0.0008566200000000 ] - [ -0.0002004800000000, -0.0004299500000000, -0.0014438900000000 ] - [ -0.0001065200000000, -0.0004234200000000, -0.0013414700000000 ] - [ -0.0002189700000000, 0.0003707500000000, 0.0013860700000000 ] - [ 0.0003768000000000, -0.0000584100000000, 0.0011974400000000 ] - [ -0.0002215400000000, 0.0005112900000000, 0.0017726400000000 ] - [ -0.0002619800000000, 0.0005360200000000, 0.0018958900000000 ] - [ 0.0001105800000000, 0.0005899700000000, -0.0018866000000000 ] - [ -0.0022998500000000, -0.0056785400000000, 0.0036298800000000 ] - [ 0.0001367000000000, 0.0004408400000000, -0.0014472600000000 ] - [ 0.0001981500000000, 0.0004244600000000, -0.0013001100000000 ] - [ 0.0000914800000000, -0.0004279400000000, 0.0014397600000000 ] - [ 0.0004251200000000, 0.0002495700000000, 0.0011700600000000 ] - [ 0.0002099200000000, -0.0005105700000000, 0.0017630500000000 ] - [ 0.0002869600000000, -0.0005546700000000, 0.0019426200000000 ] - [ 0.0001128300000000, 0.0000221000000000, -0.0003032400000000 ] - [ -0.0001286800000000, 0.0000483500000000, 0.0005585800000000 ] - [ 0.0000421400000000, -0.0000032800000000, -0.0008331600000000 ] - [ -0.0000234000000000, 0.0000161500000000, -0.0009532800000000 ] - [ 0.0005046900000000, 0.0001918700000000, 0.0012476000000000 ] - [ -0.0254624500000000, -0.0042673400000000, 0.0202331700000000 ] - [ 0.0000256700000000, -0.0000151400000000, 0.0003776000000000 ] - [ -0.0000498800000000, 0.0000355200000000, 0.0002577000000000 ] - [ 0.0002123200000000, 0.0004797600000000, 0.0001320100000000 ] - [ -0.0001128000000000, -0.0000005400000000, 0.0007014300000000 ] - [ -0.0003034600000000, -0.0000517200000000, 0.0003482200000000 ] - [ 0.0002677300000000, 0.0000060700000000, 0.0004098200000000 ] - [ 0.0007747600000000, 0.0001478500000000, -0.0012282800000000 ] - [ -0.0001642600000000, -0.0000224600000000, -0.0008147600000000 ] - [ -0.0005023500000000, 0.0003764800000000, -0.0011356100000000 ] - [ 0.0003142200000000, -0.0000049300000000, -0.0006956500000000 ] - [ -0.0007561100000000, 0.0000457900000000, -0.0000535200000000 ] - [ -0.0015438700000000, 0.0004870400000000, -0.0007836500000000 ] - [ -0.0009599400000000, -0.0000419200000000, -0.0000176500000000 ] - [ -0.0010063800000000, -0.0002794500000000, -0.0009832300000000 ] - [ 0.0013052800000000, -0.0000477500000000, -0.0001009300000000 ] - [ 0.0004186200000000, -0.0003048800000000, -0.0002905800000000 ] - [ 0.0008083100000000, 0.0000532000000000, -0.0000489200000000 ] - [ 0.0014611000000000, 0.0002150100000000, -0.0011911000000000 ] - [ 0.0018860500000000, -0.0036239400000000, 0.0026336200000000 ] - [ 0.0012564700000000, 0.0000980700000000, 0.0004615100000000 ] - [ 0.0009481000000000, -0.0000816000000000, -0.0005267500000000 ] - [ 0.0010174200000000, -0.0000665900000000, -0.0003642700000000 ] - [ 0.0019941200000000, 0.0030777900000000, 0.0024256300000000 ] - [ -0.0005565100000000, -0.0002224600000000, 0.0010449900000000 ] - [ -0.0009815700000000, 0.0000813300000000, -0.0005250900000000 ] - [ -0.0009784600000000, 0.0000657300000000, -0.0003703500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0287642000000000, -0.0034424700000000, 0.0337368700000000 ] - [ -0.0022459300000000, 0.0047366600000000, 0.0006231300000000 ] - [ -0.0024325600000000, 0.0047000800000000, 0.0003857100000000 ] - [ -0.0024261900000000, 0.0046905000000000, 0.0004560800000000 ] - [ -0.0024827500000000, -0.0046223800000000, -0.0001554700000000 ] - [ -0.0023332200000000, -0.0047150900000000, -0.0004301400000000 ] - [ -0.0025701000000000, -0.0046498800000000, -0.0007270900000000 ] - [ -0.0025011200000000, -0.0046662000000000, -0.0006490800000000 ] - [ 0.0033499300000000, -0.0046325800000000, 0.0015271200000000 ] - [ 0.0026296200000000, -0.0046065500000000, 0.0007854100000000 ] - [ 0.0024514600000000, -0.0046905300000000, 0.0004370900000000 ] - [ 0.0024047500000000, -0.0046975500000000, 0.0004076200000000 ] - [ 0.0024309800000000, 0.0048430000000000, -0.0005001400000000 ] - [ 0.0023514700000000, 0.0047399400000000, -0.0001504800000000 ] - [ 0.0025383700000000, 0.0046574900000000, -0.0006829900000000 ] - [ 0.0025301400000000, 0.0046598900000000, -0.0006887700000000 ] - [ 0.0025088300000000, -0.0046778400000000, -0.0005691300000000 ] - [ 0.0027226700000000, -0.0050591900000000, -0.0031792800000000 ] - [ 0.0025825000000000, -0.0046675500000000, -0.0006075200000000 ] - [ 0.0024093000000000, -0.0046637300000000, -0.0007834700000000 ] - [ 0.0025248000000000, 0.0046721000000000, 0.0005584200000000 ] - [ 0.0023363200000000, 0.0047949300000000, 0.0003638700000000 ] - [ 0.0025469800000000, 0.0046720100000000, 0.0005565600000000 ] - [ 0.0022485000000000, 0.0047699800000000, 0.0003675000000000 ] - [ -0.0022166300000000, 0.0046949600000000, -0.0006498900000000 ] - [ -0.0027597600000000, 0.0046323700000000, -0.0006496300000000 ] - [ -0.0027162800000000, 0.0046921600000000, -0.0006763000000000 ] - [ -0.0023072000000000, 0.0046904400000000, -0.0006744300000000 ] - [ -0.0022146200000000, -0.0046568200000000, 0.0003872800000000 ] - [ -0.0026502200000000, -0.0046564500000000, 0.0005457800000000 ] - [ -0.0026058100000000, -0.0046876700000000, 0.0005469600000000 ] - [ -0.0022329300000000, -0.0047567700000000, 0.0003876500000000 ] - [ 0.0003372200000000, 0.0002864000000000, 0.0012960000000000 ] - [ 0.0001139000000000, 0.0004256600000000, 0.0014328300000000 ] - [ -0.0000857900000000, 0.0006845400000000, 0.0016655300000000 ] - [ 0.0004525300000000, 0.0004603800000000, 0.0017191900000000 ] - [ 0.0003015500000000, -0.0004283600000000, -0.0015135100000000 ] - [ 0.0000894800000000, -0.0004431400000000, -0.0014436000000000 ] - [ 0.0001568700000000, -0.0005329000000000, -0.0017983800000000 ] - [ 0.0003662800000000, -0.0004822700000000, -0.0018641700000000 ] - [ -0.0000775200000000, -0.0002470800000000, 0.0012018100000000 ] - [ -0.0002023100000000, -0.0004199500000000, 0.0014720600000000 ] - [ -0.0008135600000000, -0.0010758900000000, 0.0003800200000000 ] - [ 0.0000303500000000, -0.0005098400000000, 0.0016343000000000 ] - [ 0.0002555000000000, 0.0016051000000000, -0.0022780300000000 ] - [ -0.0001986500000000, 0.0004244500000000, -0.0014521100000000 ] - [ -0.0003391400000000, 0.0004955800000000, -0.0019360400000000 ] - [ -0.0001583000000000, 0.0005216700000000, -0.0017583300000000 ] - [ -0.0001024000000000, -0.0003885100000000, -0.0012670700000000 ] - [ 0.0032310700000000, -0.0026589600000000, -0.0040622800000000 ] - [ -0.0001905600000000, -0.0005147700000000, -0.0017828200000000 ] - [ -0.0002890400000000, -0.0005140800000000, -0.0018807600000000 ] - [ -0.0001739400000000, 0.0005729400000000, 0.0018425000000000 ] - [ -0.0007745100000000, 0.0010027800000000, 0.0020307500000000 ] - [ -0.0001703500000000, 0.0004308200000000, 0.0014507300000000 ] - [ -0.0001318800000000, 0.0004004100000000, 0.0013237200000000 ] - [ 0.0002825900000000, 0.0003498800000000, -0.0013371700000000 ] - [ 0.0026649900000000, 0.0065479500000000, -0.0068118200000000 ] - [ 0.0002553300000000, 0.0005036500000000, -0.0017794000000000 ] - [ 0.0001955600000000, 0.0005121800000000, -0.0019235200000000 ] - [ 0.0003012200000000, -0.0005151100000000, 0.0017878200000000 ] - [ -0.0000320300000000, -0.0011922000000000, 0.0020591400000000 ] - [ 0.0001818100000000, -0.0004312800000000, 0.0014612700000000 ] - [ 0.0001069400000000, -0.0003826700000000, 0.0012768600000000 ] - [ -0.0000982500000000, -0.0000194200000000, -0.0009258900000000 ] - [ 0.0001394700000000, -0.0000462300000000, -0.0017914800000000 ] - [ -0.0000297300000000, 0.0000057100000000, -0.0003910900000000 ] - [ 0.0000367300000000, -0.0000137200000000, -0.0002709900000000 ] - [ -0.0005182800000000, -0.0001943300000000, -0.0000207400000000 ] - [ 0.0246162600000000, 0.0041064300000000, -0.0187692600000000 ] - [ -0.0000393000000000, 0.0000142400000000, 0.0008488700000000 ] - [ 0.0000376100000000, -0.0000375500000000, 0.0009700600000000 ] - [ -0.0002279800000000, -0.0004877000000000, 0.0010966900000000 ] - [ 0.0001010600000000, -0.0000023000000000, 0.0005214100000000 ] - [ 0.0002903000000000, 0.0000489200000000, 0.0008784200000000 ] - [ -0.0002806800000000, -0.0000085100000000, 0.0008165100000000 ] - [ -0.0007715800000000, -0.0001489400000000, 0.0000062100000000 ] - [ 0.0001783300000000, 0.0000240500000000, -0.0004110300000000 ] - [ 0.0005151400000000, -0.0003738900000000, -0.0000889800000000 ] - [ -0.0003020400000000, 0.0000065700000000, -0.0005288600000000 ] - [ -0.0012143100000000, -0.0000461900000000, 0.0000510900000000 ] - [ -0.0004193000000000, -0.0004927900000000, 0.0007896600000000 ] - [ -0.0010090800000000, 0.0000422400000000, 0.0000197300000000 ] - [ -0.0009609000000000, 0.0002805900000000, 0.0009857600000000 ] - [ 0.0006603000000000, 0.0000485600000000, 0.0000991100000000 ] - [ 0.0015561300000000, 0.0003080900000000, 0.0002891800000000 ] - [ 0.0011599300000000, -0.0000533900000000, 0.0000506900000000 ] - [ 0.0005078800000000, -0.0002165700000000, 0.0011927000000000 ] - [ 0.0000767300000000, 0.0036361400000000, -0.0026758300000000 ] - [ 0.0007088500000000, -0.0001035400000000, -0.0004619100000000 ] - [ 0.0010208500000000, 0.0000818800000000, 0.0005297300000000 ] - [ 0.0009511700000000, 0.0000669300000000, 0.0003657000000000 ] - [ -0.0039843100000000, -0.0030907300000000, -0.0024733800000000 ] - [ -0.0014135300000000, 0.0002288200000000, -0.0010471800000000 ] - [ -0.0009874800000000, -0.0000820100000000, 0.0005282400000000 ] - [ -0.0009903100000000, -0.0000659900000000, 0.0003721700000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0025422900000000, 0.0046728400000000, 0.0004177300000000 ] - [ -0.0024296600000000, 0.0047078000000000, 0.0006371700000000 ] - [ -0.0025460500000000, 0.0043629800000000, 0.0008370200000000 ] - [ -0.0021879600000000, 0.0048717600000000, 0.0003016400000000 ] - [ -0.0025763000000000, -0.0046626000000000, -0.0005951100000000 ] - [ -0.0022876000000000, -0.0047948800000000, -0.0003887400000000 ] - [ -0.0024232700000000, -0.0044726600000000, -0.0004498000000000 ] - [ -0.0023898700000000, -0.0047560600000000, -0.0006623800000000 ] - [ 0.0023984700000000, -0.0046647300000000, 0.0006737300000000 ] - [ 0.0026121500000000, -0.0046528300000000, 0.0005516100000000 ] - [ 0.0018477500000000, -0.0045845800000000, -0.0000631200000000 ] - [ 0.0030150500000000, -0.0047083400000000, 0.0007826200000000 ] - [ 0.0022785400000000, 0.0046629000000000, -0.0004146400000000 ] - [ 0.0026153700000000, 0.0046534600000000, -0.0005957400000000 ] - [ 0.0022446600000000, 0.0043936800000000, -0.0010075100000000 ] - [ 0.0027827800000000, 0.0046831000000000, -0.0005522600000000 ] - [ 0.0032766900000000, -0.0041632500000000, -0.0006502600000000 ] - [ 0.0057477700000000, -0.0064613800000000, -0.0039865100000000 ] - [ 0.0025035600000000, -0.0046790700000000, -0.0005606900000000 ] - [ 0.0024231000000000, -0.0047008600000000, -0.0004657100000000 ] - [ 0.0032141000000000, 0.0041553200000000, 0.0005793800000000 ] - [ 0.0025177800000000, 0.0053500300000000, -0.0000188400000000 ] - [ 0.0025092100000000, 0.0046763900000000, 0.0005804600000000 ] - [ 0.0024941500000000, 0.0046880400000000, 0.0006220700000000 ] - [ -0.0020901700000000, 0.0069919400000000, 0.0019188000000000 ] - [ -0.0018552700000000, 0.0047197300000000, -0.0004681900000000 ] - [ -0.0025496200000000, 0.0046633900000000, -0.0005583200000000 ] - [ -0.0023885000000000, 0.0046883600000000, -0.0004967300000000 ] - [ -0.0029620000000000, -0.0055203600000000, 0.0007847600000000 ] - [ -0.0019968900000000, -0.0047094400000000, 0.0004518700000000 ] - [ -0.0026089400000000, -0.0046252000000000, 0.0006470900000000 ] - [ -0.0024091300000000, -0.0046811100000000, 0.0005684800000000 ] - [ -0.0240895700000000, 0.0154637900000000, -0.0000956400000000 ] - [ 0.0006920200000000, 0.0003891500000000, 0.0016487000000000 ] - [ 0.0001535600000000, 0.0004927200000000, 0.0016893400000000 ] - [ 0.0002696900000000, 0.0004814200000000, 0.0017003500000000 ] - [ -0.0005428900000000, -0.0006825500000000, -0.0012551300000000 ] - [ 0.0005041400000000, -0.0004047500000000, -0.0017022000000000 ] - [ -0.0001260900000000, -0.0003236200000000, -0.0010809200000000 ] - [ 0.0003036100000000, -0.0004623100000000, -0.0016641000000000 ] - [ -0.0001857500000000, -0.0031888100000000, 0.0015350500000000 ] - [ 0.0000966400000000, -0.0004477900000000, 0.0014344900000000 ] - [ -0.0002535000000000, -0.0004852200000000, 0.0016815800000000 ] - [ -0.0001627700000000, -0.0004926400000000, 0.0016614700000000 ] - [ -0.0005496200000000, 0.0003411900000000, -0.0017772300000000 ] - [ 0.0000203500000000, 0.0004511100000000, -0.0014753300000000 ] - [ -0.0002310700000000, 0.0004598100000000, -0.0015265600000000 ] - [ -0.0001366500000000, 0.0004816600000000, -0.0016009500000000 ] - [ -0.0002175700000000, -0.0004284400000000, -0.0015222700000000 ] - [ -0.0001411900000000, -0.0004828000000000, -0.0015815600000000 ] - [ -0.0003780500000000, -0.0001462900000000, -0.0019156700000000 ] - [ 0.0000988400000000, -0.0006982000000000, -0.0015403200000000 ] - [ -0.0002777500000000, 0.0004884700000000, 0.0018204700000000 ] - [ -0.0000935500000000, 0.0004197700000000, 0.0014329400000000 ] - [ -0.0002778900000000, 0.0004019900000000, 0.0015428600000000 ] - [ -0.0000939200000000, 0.0005276300000000, 0.0016866600000000 ] - [ 0.0001828800000000, 0.0004589800000000, -0.0014832900000000 ] - [ 0.0001827300000000, 0.0004872300000000, -0.0015869200000000 ] - [ 0.0030243000000000, 0.0006599500000000, -0.0032954400000000 ] - [ 0.0029618300000000, 0.0000723800000000, -0.0006647300000000 ] - [ 0.0005116900000000, -0.0008932600000000, 0.0028733200000000 ] - [ 0.0001529300000000, -0.0003441600000000, 0.0013877300000000 ] - [ 0.0001516000000000, -0.0004898500000000, 0.0014713200000000 ] - [ 0.0005133200000000, -0.0003780700000000, 0.0018886400000000 ] - [ 0.0001507800000000, 0.0003444700000000, -0.0010452100000000 ] - [ -0.0000489500000000, -0.0000500000000000, -0.0004293800000000 ] - [ 0.0000631000000000, 0.0000659800000000, -0.0004495700000000 ] - [ -0.0003365100000000, -0.0001553700000000, -0.0007048700000000 ] - [ -0.0000032000000000, -0.0000435600000000, 0.0004554500000000 ] - [ -0.0001327700000000, -0.0000152700000000, 0.0006457300000000 ] - [ -0.0000128300000000, -0.0009433200000000, 0.0018637000000000 ] - [ -0.0006093600000000, 0.0008791800000000, -0.0001079700000000 ] - [ 0.0012823600000000, 0.0001816400000000, 0.0007691900000000 ] - [ -0.0007976900000000, 0.0000487800000000, 0.0004954900000000 ] - [ 0.0000613200000000, -0.0001143000000000, 0.0004200600000000 ] - [ -0.0001159300000000, -0.0000189500000000, 0.0005922100000000 ] - [ 0.0068206300000000, -0.0114559700000000, -0.0062675900000000 ] - [ -0.0009308100000000, -0.0000499800000000, -0.0004779400000000 ] - [ 0.0001542700000000, 0.0000025000000000, -0.0007076500000000 ] - [ -0.0001175600000000, 0.0000012700000000, -0.0006872300000000 ] - [ -0.0014033500000000, -0.0002208200000000, 0.0000141200000000 ] - [ -0.0017124900000000, 0.0007609200000000, 0.0003810800000000 ] - [ -0.0009618700000000, -0.0000257000000000, -0.0000342300000000 ] - [ -0.0010244200000000, -0.0000109700000000, -0.0001746300000000 ] - [ 0.0073544400000000, -0.0008442400000000, 0.0039352600000000 ] - [ -0.0003029000000000, -0.0006382200000000, 0.0005973800000000 ] - [ 0.0011804400000000, 0.0000492300000000, -0.0000905700000000 ] - [ 0.0008252100000000, 0.0000290000000000, -0.0002278500000000 ] - [ 0.0013651300000000, -0.0001110900000000, -0.0000995900000000 ] - [ 0.0005632100000000, -0.0000867800000000, -0.0002396800000000 ] - [ 0.0037964700000000, 0.0001946300000000, 0.0034480000000000 ] - [ 0.0000587500000000, 0.0001324800000000, 0.0004797800000000 ] - [ -0.0006102300000000, 0.0000383200000000, -0.0001095300000000 ] - [ -0.0012868600000000, 0.0000383900000000, -0.0000740500000000 ] - [ 0.0000287700000000, 0.0001694200000000, -0.0003185300000000 ] - [ -0.0015970500000000, 0.0000154900000000, 0.0000420900000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0024195800000000, 0.0046829600000000, 0.0006952900000000 ] - [ -0.0025299500000000, 0.0046491400000000, 0.0004741600000000 ] - [ -0.0024119500000000, 0.0049929700000000, 0.0002752100000000 ] - [ -0.0027789000000000, 0.0044848100000000, 0.0008137500000000 ] - [ -0.0023836500000000, -0.0046945800000000, -0.0005171200000000 ] - [ -0.0026782600000000, -0.0045618300000000, -0.0007276200000000 ] - [ -0.0025334100000000, -0.0048842100000000, -0.0006595500000000 ] - [ -0.0025728600000000, -0.0046014700000000, -0.0004504700000000 ] - [ 0.0025591300000000, -0.0046920500000000, 0.0004375900000000 ] - [ 0.0023512400000000, -0.0047026400000000, 0.0005620400000000 ] - [ 0.0031118500000000, -0.0047713400000000, 0.0011816200000000 ] - [ 0.0019455400000000, -0.0046467700000000, 0.0003292800000000 ] - [ 0.0026862700000000, 0.0046916100000000, -0.0007022100000000 ] - [ 0.0023455300000000, 0.0047033200000000, -0.0005165500000000 ] - [ 0.0027182600000000, 0.0049563300000000, -0.0001106300000000 ] - [ 0.0021766700000000, 0.0046729200000000, -0.0005582700000000 ] - [ 0.0016840600000000, -0.0051883400000000, -0.0004604100000000 ] - [ -0.0007997400000000, -0.0028880300000000, 0.0028999300000000 ] - [ 0.0024562700000000, -0.0046775400000000, -0.0005514800000000 ] - [ 0.0025428500000000, -0.0046543000000000, -0.0006508900000000 ] - [ 0.0017540100000000, 0.0051953400000000, 0.0005345700000000 ] - [ 0.0024358100000000, 0.0039974800000000, 0.0011327000000000 ] - [ 0.0024479900000000, 0.0046804100000000, 0.0005304000000000 ] - [ 0.0024704200000000, 0.0046673300000000, 0.0004933600000000 ] - [ -0.0029101000000000, 0.0023585800000000, -0.0030460900000000 ] - [ -0.0031000600000000, 0.0046382600000000, -0.0006416100000000 ] - [ -0.0024167300000000, 0.0046918000000000, -0.0005587600000000 ] - [ -0.0025710100000000, 0.0046681900000000, -0.0006161800000000 ] - [ -0.0020008200000000, -0.0038425800000000, 0.0003273400000000 ] - [ -0.0029654400000000, -0.0046467900000000, 0.0006625900000000 ] - [ -0.0023564200000000, -0.0047300900000000, 0.0004687700000000 ] - [ -0.0025479700000000, -0.0046757400000000, 0.0005416700000000 ] - [ 0.0241294900000000, -0.0144814800000000, 0.0031209000000000 ] - [ -0.0002978400000000, 0.0005485400000000, 0.0015742400000000 ] - [ 0.0002374700000000, 0.0004531600000000, 0.0015371700000000 ] - [ 0.0001238900000000, 0.0004585700000000, 0.0015224500000000 ] - [ 0.0009322800000000, -0.0002531000000000, -0.0019684400000000 ] - [ -0.0001113400000000, -0.0005378900000000, -0.0015229300000000 ] - [ 0.0005175200000000, -0.0006192300000000, -0.0021448500000000 ] - [ 0.0000903300000000, -0.0004744900000000, -0.0015578900000000 ] - [ -0.0001936900000000, 0.0022388200000000, 0.0016835200000000 ] - [ -0.0004905300000000, -0.0004883800000000, 0.0017866500000000 ] - [ -0.0001380200000000, -0.0004599300000000, 0.0015450200000000 ] - [ -0.0002304200000000, -0.0004470300000000, 0.0015615800000000 ] - [ 0.0001547100000000, 0.0005946300000000, -0.0014451000000000 ] - [ -0.0004119300000000, 0.0004910600000000, -0.0017494700000000 ] - [ -0.0001603900000000, 0.0004833200000000, -0.0016992300000000 ] - [ -0.0002576900000000, 0.0004551000000000, -0.0016202100000000 ] - [ -0.0001768800000000, -0.0005107600000000, -0.0016998300000000 ] - [ -0.0002499600000000, -0.0004596500000000, -0.0016429300000000 ] - [ -0.0000154500000000, -0.0007970100000000, -0.0013111500000000 ] - [ -0.0004900900000000, -0.0002414800000000, -0.0016816500000000 ] - [ -0.0001145600000000, 0.0004549700000000, 0.0014059500000000 ] - [ -0.0002989700000000, 0.0005182600000000, 0.0017883000000000 ] - [ -0.0001152000000000, 0.0005375500000000, 0.0016803800000000 ] - [ -0.0002988800000000, 0.0004091300000000, 0.0015344400000000 ] - [ 0.0002094900000000, 0.0004796100000000, -0.0017387500000000 ] - [ 0.0002101500000000, 0.0004549900000000, -0.0016378500000000 ] - [ -0.0025700400000000, 0.0002840900000000, 0.0000426100000000 ] - [ -0.0026325600000000, 0.0008712000000000, -0.0025814700000000 ] - [ -0.0001175400000000, -0.0000576800000000, 0.0003688700000000 ] - [ 0.0002406600000000, -0.0005939600000000, 0.0018349300000000 ] - [ 0.0002396100000000, -0.0004508900000000, 0.0017521500000000 ] - [ -0.0001159600000000, -0.0005583200000000, 0.0013348400000000 ] - [ -0.0001351000000000, -0.0003359600000000, -0.0001826600000000 ] - [ 0.0000609200000000, 0.0000524300000000, -0.0007960300000000 ] - [ -0.0000502100000000, -0.0000631200000000, -0.0007743400000000 ] - [ 0.0003457300000000, 0.0001578200000000, -0.0005207900000000 ] - [ -0.0000083500000000, 0.0000417000000000, 0.0007702400000000 ] - [ 0.0001187200000000, 0.0000140800000000, 0.0005800000000000 ] - [ 0.0000079600000000, 0.0009361500000000, -0.0006329400000000 ] - [ 0.0005928100000000, -0.0008869600000000, 0.0013363000000000 ] - [ -0.0012906200000000, -0.0001862100000000, 0.0004573700000000 ] - [ 0.0007807500000000, -0.0000499200000000, 0.0007280900000000 ] - [ -0.0000738000000000, 0.0001118000000000, 0.0008044400000000 ] - [ 0.0001025400000000, 0.0000168800000000, 0.0006330100000000 ] - [ -0.0066568100000000, 0.0115366400000000, 0.0051070000000000 ] - [ 0.0009400000000000, 0.0000496600000000, -0.0007477100000000 ] - [ -0.0001411500000000, -0.0000015800000000, -0.0005182700000000 ] - [ 0.0001300500000000, -0.0000001300000000, -0.0005387400000000 ] - [ -0.0005577800000000, 0.0002267100000000, -0.0000161500000000 ] - [ -0.0002649700000000, -0.0007586400000000, -0.0003774000000000 ] - [ -0.0010066100000000, 0.0000257100000000, 0.0000341600000000 ] - [ -0.0009443400000000, 0.0000108100000000, 0.0001739400000000 ] - [ -0.0051455500000000, 0.0007680200000000, -0.0037246700000000 ] - [ 0.0022653700000000, 0.0006371100000000, -0.0005997500000000 ] - [ 0.0007885700000000, -0.0000491100000000, 0.0000900500000000 ] - [ 0.0011424300000000, -0.0000288300000000, 0.0002268700000000 ] - [ 0.0006040400000000, 0.0001112900000000, 0.0001002300000000 ] - [ 0.0014026700000000, 0.0000856000000000, 0.0002375300000000 ] - [ -0.0018121700000000, -0.0002082300000000, -0.0034949900000000 ] - [ 0.0019064000000000, -0.0001312200000000, -0.0004750300000000 ] - [ -0.0013572600000000, -0.0000381000000000, 0.0001109400000000 ] - [ -0.0006835700000000, -0.0000384700000000, 0.0000732300000000 ] - [ -0.0019933800000000, -0.0001651500000000, 0.0003127700000000 ] - [ -0.0003739900000000, -0.0000156200000000, -0.0000413300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0025373000000000, 0.0046451900000000, 0.0007390300000000 ] - [ -0.0024502300000000, 0.0046560500000000, 0.0006007800000000 ] - [ -0.0024371000000000, 0.0042914700000000, 0.0003475100000000 ] - [ -0.0024992000000000, 0.0045507700000000, 0.0005721600000000 ] - [ -0.0024552900000000, -0.0046602900000000, -0.0004974800000000 ] - [ -0.0024845100000000, -0.0046179300000000, -0.0005457400000000 ] - [ -0.0023408600000000, -0.0042074500000000, -0.0005971200000000 ] - [ -0.0027130500000000, -0.0045733700000000, -0.0005845000000000 ] - [ 0.0025369200000000, -0.0047447900000000, 0.0007780300000000 ] - [ 0.0024445500000000, -0.0046930000000000, 0.0006069300000000 ] - [ 0.0025928500000000, -0.0050536900000000, -0.0000478200000000 ] - [ 0.0024412100000000, -0.0047591800000000, 0.0005202400000000 ] - [ 0.0024738800000000, 0.0047638700000000, -0.0005380400000000 ] - [ 0.0024277400000000, 0.0047053800000000, -0.0005033600000000 ] - [ 0.0016530900000000, 0.0060646500000000, 0.0005582300000000 ] - [ 0.0025150700000000, 0.0047120900000000, -0.0006032400000000 ] - [ 0.0024453500000000, -0.0050207600000000, -0.0006395100000000 ] - [ -0.0001551400000000, -0.0036487500000000, 0.0016462800000000 ] - [ 0.0024424800000000, -0.0046976600000000, -0.0005147400000000 ] - [ 0.0024751100000000, -0.0047099300000000, -0.0005152000000000 ] - [ 0.0022737100000000, 0.0049759300000000, 0.0004579500000000 ] - [ 0.0033434600000000, 0.0058273600000000, 0.0000311500000000 ] - [ 0.0024698400000000, 0.0046864300000000, 0.0005968600000000 ] - [ 0.0025338900000000, 0.0047026400000000, 0.0006277600000000 ] - [ 0.0023649100000000, 0.0086585400000000, 0.0055879200000000 ] - [ -0.0027929100000000, 0.0045842500000000, -0.0006777400000000 ] - [ -0.0024600100000000, 0.0046704500000000, -0.0005170500000000 ] - [ -0.0024669800000000, 0.0046723300000000, -0.0005261100000000 ] - [ -0.0029711100000000, -0.0029522100000000, -0.0001566700000000 ] - [ -0.0025827000000000, -0.0046059900000000, 0.0005152800000000 ] - [ -0.0025307700000000, -0.0046212000000000, 0.0006460500000000 ] - [ -0.0024925200000000, -0.0046613100000000, 0.0005960000000000 ] - [ 0.0155097200000000, -0.0522063500000000, -0.0300710600000000 ] - [ 0.0001174100000000, 0.0003879600000000, 0.0014188600000000 ] - [ 0.0002169400000000, 0.0004657100000000, 0.0017184600000000 ] - [ 0.0002088800000000, 0.0004766500000000, 0.0016767300000000 ] - [ 0.0004121000000000, -0.0004946200000000, -0.0024959200000000 ] - [ 0.0001296800000000, -0.0005015200000000, -0.0016152600000000 ] - [ 0.0000479900000000, -0.0003052100000000, -0.0011632900000000 ] - [ 0.0001915300000000, -0.0004543400000000, -0.0015541200000000 ] - [ -0.0029334900000000, 0.0063069300000000, 0.0014539400000000 ] - [ -0.0001767800000000, -0.0004597100000000, 0.0015026600000000 ] - [ -0.0002097400000000, -0.0004971600000000, 0.0017256600000000 ] - [ -0.0002200800000000, -0.0004829500000000, 0.0016899500000000 ] - [ -0.0000705300000000, 0.0009545100000000, -0.0016718400000000 ] - [ -0.0001763000000000, 0.0005489600000000, -0.0016413400000000 ] - [ -0.0001845100000000, 0.0005545400000000, -0.0016378900000000 ] - [ -0.0002110700000000, 0.0004749600000000, -0.0015921600000000 ] - [ -0.0001564300000000, -0.0004212600000000, -0.0014844900000000 ] - [ -0.0002072000000000, -0.0004351900000000, -0.0015148400000000 ] - [ 0.0001311900000000, -0.0003779600000000, -0.0019927000000000 ] - [ -0.0004247700000000, -0.0005755000000000, -0.0019187300000000 ] - [ -0.0001275000000000, 0.0008005800000000, 0.0017653000000000 ] - [ -0.0002566400000000, 0.0005538500000000, 0.0017737700000000 ] - [ -0.0002126600000000, 0.0007955200000000, 0.0018497600000000 ] - [ -0.0001477900000000, 0.0005532400000000, 0.0016391300000000 ] - [ 0.0002122400000000, 0.0004064800000000, -0.0015105700000000 ] - [ 0.0001871400000000, 0.0004073100000000, -0.0015015000000000 ] - [ -0.0002097600000000, -0.0001173300000000, -0.0013430700000000 ] - [ 0.0003879300000000, -0.0001218600000000, -0.0018317100000000 ] - [ 0.0001056600000000, -0.0002835200000000, 0.0011975400000000 ] - [ 0.0002162700000000, -0.0005582900000000, 0.0016563700000000 ] - [ 0.0000720200000000, -0.0005589400000000, 0.0017570300000000 ] - [ 0.0006157900000000, -0.0002788200000000, 0.0018460300000000 ] - [ -0.0000729000000000, -0.0003464400000000, -0.0006714300000000 ] - [ 0.0000158600000000, -0.0000382600000000, -0.0007322800000000 ] - [ 0.0008277000000000, -0.0001899900000000, -0.0010941300000000 ] - [ -0.0001604800000000, -0.0001268600000000, -0.0005723100000000 ] - [ -0.0001625100000000, -0.0000022700000000, 0.0004119800000000 ] - [ 0.0001149600000000, 0.0000435000000000, 0.0004236900000000 ] - [ -0.0003777500000000, 0.0007624200000000, 0.0008586800000000 ] - [ 0.0001320900000000, 0.0004058300000000, 0.0008183200000000 ] - [ -0.0005340900000000, -0.0011207700000000, 0.0016835900000000 ] - [ 0.0001942300000000, -0.0000706600000000, 0.0007666900000000 ] - [ -0.0000980700000000, -0.0002105400000000, 0.0004212000000000 ] - [ 0.0000127500000000, -0.0000267800000000, 0.0005417700000000 ] - [ -0.0135863100000000, 0.0373014500000000, 0.0212935500000000 ] - [ 0.0001873800000000, 0.0000975200000000, -0.0003655600000000 ] - [ -0.0000081500000000, 0.0000359500000000, -0.0007375400000000 ] - [ 0.0000262200000000, 0.0000091900000000, -0.0007003600000000 ] - [ -0.0017826900000000, -0.0013111600000000, 0.0003543400000000 ] - [ 0.0002099900000000, -0.0012484000000000, -0.0004910100000000 ] - [ -0.0009424100000000, -0.0000556300000000, -0.0001871500000000 ] - [ -0.0010003600000000, -0.0000450800000000, -0.0001302600000000 ] - [ 0.0005634300000000, 0.0019732700000000, 0.0006448900000000 ] - [ 0.0012176000000000, 0.0007754600000000, 0.0003998100000000 ] - [ 0.0010538000000000, 0.0000901200000000, -0.0002456300000000 ] - [ 0.0009448500000000, 0.0000648300000000, -0.0002169400000000 ] - [ 0.0008756200000000, 0.0002162000000000, -0.0000029600000000 ] - [ 0.0010670200000000, 0.0000503100000000, -0.0000329900000000 ] - [ 0.0004340000000000, 0.0007931800000000, 0.0003667100000000 ] - [ 0.0012456800000000, 0.0000528600000000, -0.0000220500000000 ] - [ -0.0009776100000000, -0.0001753600000000, -0.0003269400000000 ] - [ -0.0009229500000000, -0.0000211900000000, -0.0001173500000000 ] - [ -0.0015417000000000, -0.0010597700000000, 0.0013881800000000 ] - [ -0.0008568300000000, -0.0001195200000000, 0.0001789700000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0024236500000000, 0.0047100900000000, 0.0003743800000000 ] - [ -0.0025082100000000, 0.0046998900000000, 0.0005109400000000 ] - [ -0.0025219300000000, 0.0050632000000000, 0.0007658100000000 ] - [ -0.0024691800000000, 0.0048026700000000, 0.0005476900000000 ] - [ -0.0025032000000000, -0.0046963800000000, -0.0006151900000000 ] - [ -0.0024822300000000, -0.0047365700000000, -0.0005734400000000 ] - [ -0.0026187600000000, -0.0051480400000000, -0.0005170300000000 ] - [ -0.0022466700000000, -0.0047829600000000, -0.0005288800000000 ] - [ 0.0024207100000000, -0.0046120800000000, 0.0003348700000000 ] - [ 0.0025171700000000, -0.0046627100000000, 0.0005070700000000 ] - [ 0.0023748100000000, -0.0043053200000000, 0.0011679900000000 ] - [ 0.0025177400000000, -0.0045976400000000, 0.0005938900000000 ] - [ 0.0024926600000000, 0.0045905200000000, -0.0005808300000000 ] - [ 0.0025308900000000, 0.0046512400000000, -0.0006092900000000 ] - [ 0.0033240200000000, 0.0032705700000000, -0.0016958800000000 ] - [ 0.0024414400000000, 0.0046448700000000, -0.0005078900000000 ] - [ 0.0025132700000000, -0.0043358100000000, -0.0004735500000000 ] - [ 0.0051249300000000, -0.0057052500000000, -0.0027558700000000 ] - [ 0.0025158900000000, -0.0046586300000000, -0.0005980500000000 ] - [ 0.0024896500000000, -0.0046448100000000, -0.0006024600000000 ] - [ 0.0026886700000000, 0.0043812700000000, 0.0006580600000000 ] - [ 0.0015979500000000, 0.0035188500000000, 0.0010908700000000 ] - [ 0.0024866900000000, 0.0046699800000000, 0.0005149400000000 ] - [ 0.0024310000000000, 0.0046521200000000, 0.0004893700000000 ] - [ -0.0072917800000000, 0.0007209700000000, -0.0066382800000000 ] - [ -0.0021652300000000, 0.0047718900000000, -0.0004344800000000 ] - [ -0.0025048200000000, 0.0046839500000000, -0.0006010300000000 ] - [ -0.0024910400000000, 0.0046835000000000, -0.0005873500000000 ] - [ -0.0019706900000000, -0.0064346800000000, 0.0012837100000000 ] - [ -0.0023815900000000, -0.0047487600000000, 0.0006003400000000 ] - [ -0.0024345000000000, -0.0047333900000000, 0.0004715200000000 ] - [ -0.0024637900000000, -0.0046952100000000, 0.0005150000000000 ] - [ -0.0144409900000000, 0.0516069100000000, 0.0319580100000000 ] - [ 0.0002756300000000, 0.0005506600000000, 0.0018035200000000 ] - [ 0.0001748000000000, 0.0004795000000000, 0.0015075000000000 ] - [ 0.0001853300000000, 0.0004620800000000, 0.0015447800000000 ] - [ -0.0000167100000000, -0.0004373000000000, -0.0007213700000000 ] - [ 0.0002627400000000, -0.0004400500000000, -0.0016094900000000 ] - [ 0.0003432600000000, -0.0006390900000000, -0.0020625000000000 ] - [ 0.0002027700000000, -0.0004816300000000, -0.0016663800000000 ] - [ 0.0024960400000000, -0.0071503100000000, 0.0017647200000000 ] - [ -0.0002170200000000, -0.0004797300000000, 0.0017202400000000 ] - [ -0.0001821600000000, -0.0004476300000000, 0.0015003800000000 ] - [ -0.0001737000000000, -0.0004558800000000, 0.0015321200000000 ] - [ -0.0003244500000000, -0.0000210100000000, -0.0015473200000000 ] - [ -0.0002161700000000, 0.0003929400000000, -0.0015837200000000 ] - [ -0.0002074000000000, 0.0003899300000000, -0.0015904100000000 ] - [ -0.0001837600000000, 0.0004613300000000, -0.0016286800000000 ] - [ -0.0002378500000000, -0.0005183400000000, -0.0017376100000000 ] - [ -0.0001846600000000, -0.0005069100000000, -0.0017095500000000 ] - [ -0.0005201500000000, -0.0005704700000000, -0.0012355900000000 ] - [ 0.0000300900000000, -0.0003653500000000, -0.0013035800000000 ] - [ -0.0002635100000000, 0.0001457600000000, 0.0014631600000000 ] - [ -0.0001376300000000, 0.0003833900000000, 0.0014484100000000 ] - [ -0.0001786900000000, 0.0001417800000000, 0.0013705400000000 ] - [ -0.0002467900000000, 0.0003824600000000, 0.0015814300000000 ] - [ 0.0001810200000000, 0.0005318500000000, -0.0017123200000000 ] - [ 0.0002061600000000, 0.0005343800000000, -0.0017229000000000 ] - [ 0.0005899700000000, 0.0010664600000000, -0.0018803800000000 ] - [ 0.0000134300000000, 0.0010603700000000, -0.0013870100000000 ] - [ 0.0002852600000000, -0.0006625800000000, 0.0020273600000000 ] - [ 0.0001777400000000, -0.0003785200000000, 0.0015660500000000 ] - [ 0.0003216900000000, -0.0003803300000000, 0.0014669000000000 ] - [ -0.0002197700000000, -0.0006574800000000, 0.0013754300000000 ] - [ 0.0000851400000000, 0.0003476500000000, -0.0005543700000000 ] - [ -0.0000029000000000, 0.0000401100000000, -0.0004937400000000 ] - [ -0.0008237800000000, 0.0001919200000000, -0.0001269300000000 ] - [ 0.0001760000000000, 0.0001276100000000, -0.0006516800000000 ] - [ 0.0001496300000000, 0.0000009800000000, 0.0008144600000000 ] - [ -0.0001282500000000, -0.0000447800000000, 0.0008027900000000 ] - [ 0.0003694500000000, -0.0007574100000000, 0.0003659700000000 ] - [ -0.0001452500000000, -0.0004046100000000, 0.0004073300000000 ] - [ 0.0005239300000000, 0.0011191000000000, -0.0004697600000000 ] - [ -0.0002064200000000, 0.0000677600000000, 0.0004582000000000 ] - [ 0.0000854600000000, 0.0002073400000000, 0.0008049200000000 ] - [ -0.0000259700000000, 0.0000241300000000, 0.0006839000000000 ] - [ 0.0129198300000000, -0.0358274300000000, -0.0212564500000000 ] - [ -0.0001747400000000, -0.0000954800000000, -0.0008612000000000 ] - [ 0.0000210800000000, -0.0000349800000000, -0.0004882300000000 ] - [ -0.0000135400000000, -0.0000080000000000, -0.0005253900000000 ] - [ -0.0001876300000000, 0.0013168100000000, -0.0003554100000000 ] - [ -0.0021759200000000, 0.0012567500000000, 0.0004861600000000 ] - [ -0.0010266800000000, 0.0000557900000000, 0.0001883500000000 ] - [ -0.0009670700000000, 0.0000451200000000, 0.0001306800000000 ] - [ 0.0013864300000000, -0.0019780500000000, -0.0006580200000000 ] - [ 0.0007486000000000, -0.0007828100000000, -0.0004003700000000 ] - [ 0.0009140700000000, -0.0000903900000000, 0.0002459500000000 ] - [ 0.0010236700000000, -0.0000645000000000, 0.0002170700000000 ] - [ 0.0010935000000000, -0.0002162600000000, 0.0000030900000000 ] - [ 0.0009016300000000, -0.0000506400000000, 0.0000335400000000 ] - [ 0.0015460300000000, -0.0007898000000000, -0.0003408700000000 ] - [ 0.0007228900000000, -0.0000552300000000, 0.0000203000000000 ] - [ -0.0009901600000000, 0.0001754900000000, 0.0003267300000000 ] - [ -0.0010457200000000, 0.0000208100000000, 0.0001169800000000 ] - [ -0.0004261100000000, 0.0010677800000000, -0.0013842500000000 ] - [ -0.0011119700000000, 0.0001206700000000, -0.0001784400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0026711100000000, 0.0046628300000000, 0.0008676800000000 ] - [ -0.0024322100000000, 0.0046824900000000, 0.0007319900000000 ] - [ -0.0018339000000000, 0.0039970400000000, 0.0005035800000000 ] - [ -0.0027279200000000, 0.0046136200000000, 0.0004518000000000 ] - [ -0.0025159400000000, -0.0047236900000000, -0.0003740400000000 ] - [ -0.0022519700000000, -0.0047544600000000, -0.0003059100000000 ] - [ -0.0020238300000000, -0.0039631000000000, -0.0006500400000000 ] - [ -0.0027906200000000, -0.0045920000000000, -0.0007236800000000 ] - [ 0.0026316600000000, -0.0046245400000000, 0.0009615000000000 ] - [ 0.0025076700000000, -0.0046571700000000, 0.0006940900000000 ] - [ 0.0010260300000000, -0.0059781300000000, 0.0017918300000000 ] - [ 0.0027413200000000, -0.0047533800000000, 0.0005339400000000 ] - [ 0.0023831800000000, 0.0046705000000000, -0.0002380200000000 ] - [ 0.0024171100000000, 0.0046837500000000, -0.0004100100000000 ] - [ 0.0013808300000000, 0.0059816600000000, 0.0001008800000000 ] - [ 0.0027712200000000, 0.0047144100000000, -0.0007151300000000 ] - [ 0.0032380900000000, -0.0043284900000000, -0.0009016900000000 ] - [ -0.0020743600000000, -0.0025160600000000, 0.0019088600000000 ] - [ 0.0023572400000000, -0.0047228500000000, -0.0003868500000000 ] - [ 0.0024270600000000, -0.0047506900000000, -0.0002895900000000 ] - [ 0.0030024400000000, 0.0043619200000000, 0.0003302100000000 ] - [ 0.0019851800000000, 0.0044862200000000, 0.0001375400000000 ] - [ 0.0024881700000000, 0.0046820900000000, 0.0007157400000000 ] - [ 0.0026556800000000, 0.0047025500000000, 0.0008428500000000 ] - [ 0.0027382600000000, 0.0109204800000000, 0.0046828000000000 ] - [ -0.0027397000000000, 0.0046349400000000, -0.0008311800000000 ] - [ -0.0024237400000000, 0.0046662200000000, -0.0002478300000000 ] - [ -0.0023593100000000, 0.0046868000000000, -0.0003907900000000 ] - [ -0.0024460400000000, -0.0051528100000000, 0.0001081900000000 ] - [ -0.0024323700000000, -0.0046987800000000, 0.0003851900000000 ] - [ -0.0027105600000000, -0.0045336100000000, 0.0008896500000000 ] - [ -0.0024718900000000, -0.0046436200000000, 0.0007053000000000 ] - [ -0.0013004300000000, -0.0308451700000000, -0.0416466500000000 ] - [ 0.0002335900000000, 0.0002768000000000, 0.0010344300000000 ] - [ 0.0002727900000000, 0.0005761700000000, 0.0021037400000000 ] - [ 0.0002859600000000, 0.0005343900000000, 0.0019398700000000 ] - [ -0.0001594500000000, -0.0013600000000000, -0.0002554500000000 ] - [ 0.0002851600000000, -0.0004758000000000, -0.0016410700000000 ] - [ -0.0003326100000000, -0.0000241500000000, -0.0003045000000000 ] - [ 0.0002494900000000, -0.0004115200000000, -0.0014581200000000 ] - [ -0.0001130800000000, -0.0003395100000000, 0.0007013700000000 ] - [ -0.0000214300000000, -0.0003601900000000, 0.0010331600000000 ] - [ -0.0002651600000000, -0.0005828500000000, 0.0020434900000000 ] - [ -0.0002469800000000, -0.0005471900000000, 0.0019212500000000 ] - [ -0.0003634400000000, 0.0005293600000000, -0.0016695300000000 ] - [ -0.0000585300000000, 0.0005018200000000, -0.0015419100000000 ] - [ -0.0001095800000000, 0.0004946200000000, -0.0013196300000000 ] - [ -0.0001878200000000, 0.0004493100000000, -0.0014927400000000 ] - [ -0.0001090500000000, -0.0003417700000000, -0.0011787900000000 ] - [ -0.0001655400000000, -0.0003720900000000, -0.0012783500000000 ] - [ -0.0004979800000000, -0.0008508800000000, -0.0026122400000000 ] - [ -0.0001255000000000, -0.0007744500000000, -0.0021731000000000 ] - [ -0.0001271900000000, 0.0007113000000000, 0.0019444200000000 ] - [ -0.0002726000000000, 0.0004974100000000, 0.0017283600000000 ] - [ -0.0004031600000000, 0.0006200300000000, 0.0019437700000000 ] - [ -0.0000202600000000, 0.0006300700000000, 0.0017293700000000 ] - [ 0.0001710500000000, 0.0003576700000000, -0.0011953000000000 ] - [ 0.0000697000000000, 0.0003682600000000, -0.0011960600000000 ] - [ -0.0007654000000000, 0.0006943000000000, -0.0023690100000000 ] - [ 0.0018638300000000, 0.0001993800000000, -0.0023650700000000 ] - [ 0.0004722800000000, -0.0007062900000000, 0.0024266500000000 ] - [ 0.0000562300000000, -0.0006143900000000, 0.0017311900000000 ] - [ -0.0000261200000000, -0.0005148700000000, 0.0017331900000000 ] - [ 0.0014404100000000, -0.0000570100000000, 0.0024217000000000 ] - [ -0.0001080900000000, 0.0000873000000000, -0.0012183000000000 ] - [ 0.0001134800000000, 0.0000957500000000, -0.0009086000000000 ] - [ 0.0009798700000000, -0.0001364300000000, -0.0009203900000000 ] - [ -0.0006595600000000, -0.0003936900000000, -0.0005062600000000 ] - [ -0.0002478200000000, -0.0000552000000000, 0.0000320900000000 ] - [ 0.0001785100000000, 0.0000315900000000, 0.0001316000000000 ] - [ 0.0015203300000000, 0.0005976500000000, 0.0015076900000000 ] - [ -0.0008325500000000, 0.0006009300000000, 0.0009583000000000 ] - [ 0.0005065500000000, 0.0008384100000000, 0.0013581600000000 ] - [ -0.0003391100000000, 0.0000136300000000, 0.0006671000000000 ] - [ -0.0001090200000000, -0.0004318500000000, -0.0001235200000000 ] - [ -0.0000371700000000, -0.0000504200000000, 0.0003423400000000 ] - [ -0.0072695700000000, 0.0223186700000000, 0.0163960200000000 ] - [ -0.0003177500000000, 0.0000736600000000, 0.0002861900000000 ] - [ -0.0000042300000000, 0.0000164900000000, -0.0011969900000000 ] - [ -0.0000034500000000, 0.0000140000000000, -0.0010083100000000 ] - [ -0.0021065000000000, -0.0008737400000000, 0.0011135500000000 ] - [ -0.0003819800000000, -0.0008015000000000, 0.0008769200000000 ] - [ -0.0008108000000000, -0.0000809700000000, -0.0006413500000000 ] - [ -0.0011332500000000, -0.0000981200000000, -0.0006363000000000 ] - [ 0.0050850200000000, 0.0000898600000000, 0.0057045100000000 ] - [ 0.0015416900000000, 0.0004754500000000, 0.0012056400000000 ] - [ 0.0013235900000000, 0.0001251500000000, -0.0008562300000000 ] - [ 0.0007539100000000, 0.0001614800000000, -0.0008340700000000 ] - [ 0.0012971000000000, -0.0000640200000000, -0.0010878100000000 ] - [ 0.0007324700000000, -0.0000915400000000, -0.0005192400000000 ] - [ 0.0037397600000000, 0.0011456400000000, 0.0082532500000000 ] - [ 0.0010805700000000, 0.0000086700000000, 0.0003290300000000 ] - [ -0.0008240100000000, -0.0000314800000000, -0.0008476200000000 ] - [ -0.0010677300000000, 0.0000597100000000, -0.0004247300000000 ] - [ -0.0010516900000000, 0.0003754700000000, 0.0005396600000000 ] - [ -0.0011234300000000, -0.0000374700000000, 0.0004103700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0022892700000000, 0.0046934400000000, 0.0002422700000000 ] - [ -0.0025252000000000, 0.0046744900000000, 0.0003761100000000 ] - [ -0.0031301300000000, 0.0053667100000000, 0.0006112800000000 ] - [ -0.0022383100000000, 0.0047411200000000, 0.0006675700000000 ] - [ -0.0024433600000000, -0.0046331500000000, -0.0007404000000000 ] - [ -0.0027138000000000, -0.0046005700000000, -0.0008128800000000 ] - [ -0.0029366200000000, -0.0054032000000000, -0.0004584400000000 ] - [ -0.0021693000000000, -0.0047649200000000, -0.0003886000000000 ] - [ 0.0023245200000000, -0.0047327700000000, 0.0001464700000000 ] - [ 0.0024542300000000, -0.0046985600000000, 0.0004173900000000 ] - [ 0.0039609800000000, -0.0033558300000000, -0.0006995700000000 ] - [ 0.0022164400000000, -0.0046028700000000, 0.0005798800000000 ] - [ 0.0025823100000000, 0.0046840600000000, -0.0008803900000000 ] - [ 0.0025427600000000, 0.0046728100000000, -0.0007040900000000 ] - [ 0.0035959900000000, 0.0033534700000000, -0.0012255700000000 ] - [ 0.0021837100000000, 0.0046421000000000, -0.0003945800000000 ] - [ 0.0017183600000000, -0.0050267800000000, -0.0002103600000000 ] - [ 0.0070091800000000, -0.0068295300000000, -0.0030114100000000 ] - [ 0.0026019100000000, -0.0046332500000000, -0.0007258900000000 ] - [ 0.0025361300000000, -0.0046037300000000, -0.0008280300000000 ] - [ 0.0019630500000000, 0.0049910900000000, 0.0007840300000000 ] - [ 0.0029747300000000, 0.0048710600000000, 0.0009699900000000 ] - [ 0.0024687600000000, 0.0046746700000000, 0.0003936000000000 ] - [ 0.0023083800000000, 0.0046519700000000, 0.0002707000000000 ] - [ -0.0076526700000000, -0.0015041900000000, -0.0057600900000000 ] - [ -0.0022175100000000, 0.0047227400000000, -0.0002806800000000 ] - [ -0.0025392100000000, 0.0046897300000000, -0.0008704100000000 ] - [ -0.0025995400000000, 0.0046697900000000, -0.0007228200000000 ] - [ -0.0025151900000000, -0.0041971300000000, 0.0009966400000000 ] - [ -0.0025314500000000, -0.0046566300000000, 0.0007304800000000 ] - [ -0.0022529600000000, -0.0048230200000000, 0.0002238200000000 ] - [ -0.0024850300000000, -0.0047136300000000, 0.0004033300000000 ] - [ 0.0019103900000000, 0.0311650000000000, 0.0450353000000000 ] - [ 0.0001594800000000, 0.0006629000000000, 0.0021902000000000 ] - [ 0.0001191300000000, 0.0003663000000000, 0.0011171600000000 ] - [ 0.0001074000000000, 0.0004036700000000, 0.0012788100000000 ] - [ 0.0005541500000000, 0.0004144000000000, -0.0029443400000000 ] - [ 0.0001066400000000, -0.0004685600000000, -0.0015870000000000 ] - [ 0.0007311200000000, -0.0009249200000000, -0.0029362600000000 ] - [ 0.0001432900000000, -0.0005243400000000, -0.0017631300000000 ] - [ -0.0002610000000000, -0.0006521900000000, 0.0025400000000000 ] - [ -0.0003729000000000, -0.0005792800000000, 0.0021913200000000 ] - [ -0.0001268400000000, -0.0003584800000000, 0.0011777200000000 ] - [ -0.0001464200000000, -0.0003903700000000, 0.0012981800000000 ] - [ -0.0000314800000000, 0.0004056500000000, -0.0015557600000000 ] - [ -0.0003331600000000, 0.0004427700000000, -0.0016864400000000 ] - [ -0.0002820000000000, 0.0004488100000000, -0.0019089700000000 ] - [ -0.0002068300000000, 0.0004866500000000, -0.0017284000000000 ] - [ -0.0002854900000000, -0.0005968600000000, -0.0020454900000000 ] - [ -0.0002266700000000, -0.0005697600000000, -0.0019485400000000 ] - [ 0.0001059700000000, -0.0000950600000000, -0.0006076700000000 ] - [ -0.0002667000000000, -0.0001627700000000, -0.0010439800000000 ] - [ -0.0002644500000000, 0.0002326900000000, 0.0012790500000000 ] - [ -0.0001200600000000, 0.0004397200000000, 0.0014898500000000 ] - [ 0.0000118900000000, 0.0003194000000000, 0.0012781800000000 ] - [ -0.0003753300000000, 0.0003050000000000, 0.0014913300000000 ] - [ 0.0002225100000000, 0.0005801700000000, -0.0020296000000000 ] - [ 0.0003237000000000, 0.0005741700000000, -0.0020316300000000 ] - [ 0.0011513400000000, 0.0002520200000000, -0.0008474500000000 ] - [ -0.0014733800000000, 0.0007390200000000, -0.0008441900000000 ] - [ -0.0000822900000000, -0.0002374900000000, 0.0007957000000000 ] - [ 0.0003376700000000, -0.0003225100000000, 0.0014882500000000 ] - [ 0.0004206700000000, -0.0004258200000000, 0.0014916200000000 ] - [ -0.0010640700000000, -0.0008871200000000, 0.0007897800000000 ] - [ 0.0001207800000000, -0.0000841300000000, -0.0000050000000000 ] - [ -0.0001009600000000, -0.0000933500000000, -0.0003146000000000 ] - [ -0.0009754100000000, 0.0001398500000000, -0.0003046500000000 ] - [ 0.0006779400000000, 0.0004021200000000, -0.0007252100000000 ] - [ 0.0002357600000000, 0.0000539000000000, 0.0011959700000000 ] - [ -0.0001923200000000, -0.0000331600000000, 0.0010962300000000 ] - [ -0.0015402000000000, -0.0005999300000000, -0.0003005300000000 ] - [ 0.0008244800000000, -0.0006036700000000, 0.0002587100000000 ] - [ -0.0005202000000000, -0.0008417700000000, -0.0001228500000000 ] - [ 0.0003255300000000, -0.0000157600000000, 0.0005577000000000 ] - [ 0.0000977600000000, 0.0004353500000000, 0.0013539600000000 ] - [ 0.0000244100000000, 0.0000487600000000, 0.0008829200000000 ] - [ 0.0070258600000000, -0.0215464700000000, -0.0174215400000000 ] - [ 0.0003303800000000, -0.0000724000000000, -0.0015155900000000 ] - [ 0.0000174300000000, -0.0000160900000000, -0.0000256600000000 ] - [ 0.0000163000000000, -0.0000128200000000, -0.0002158900000000 ] - [ 0.0001453800000000, 0.0008752200000000, -0.0011139500000000 ] - [ -0.0016015300000000, 0.0008054700000000, -0.0008734900000000 ] - [ -0.0011601800000000, 0.0000811800000000, 0.0006434500000000 ] - [ -0.0008332000000000, 0.0000988100000000, 0.0006389100000000 ] - [ -0.0029214800000000, -0.0001372300000000, -0.0055989300000000 ] - [ 0.0004178800000000, -0.0004774500000000, -0.0012090700000000 ] - [ 0.0006404700000000, -0.0001259900000000, 0.0008604100000000 ] - [ 0.0012178300000000, -0.0001628000000000, 0.0008398300000000 ] - [ 0.0006734200000000, 0.0000640400000000, 0.0010911800000000 ] - [ 0.0012363900000000, 0.0000918000000000, 0.0005219000000000 ] - [ -0.0019562400000000, -0.0012618500000000, -0.0086889800000000 ] - [ 0.0008895700000000, -0.0000106300000000, -0.0003351700000000 ] - [ -0.0011437800000000, 0.0000313000000000, 0.0008531700000000 ] - [ -0.0009017200000000, -0.0000605800000000, 0.0004269300000000 ] - [ -0.0009133600000000, -0.0003731100000000, -0.0005582200000000 ] - [ -0.0008451400000000, 0.0000390900000000, -0.0004148800000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0037599000000000, 0.0046941900000000, 0.0006628800000000 ] - [ -0.0013804700000000, 0.0046767500000000, 0.0004225100000000 ] - [ -0.0025879000000000, 0.0046632400000000, 0.0005926500000000 ] - [ -0.0023878500000000, 0.0046679100000000, 0.0005312700000000 ] - [ -0.0047816800000000, -0.0045632700000000, -0.0010693600000000 ] - [ 0.0295656500000000, -0.0120755500000000, 0.0250994500000000 ] - [ -0.0025917900000000, -0.0046661900000000, -0.0005879000000000 ] - [ -0.0023725600000000, -0.0046754000000000, -0.0005125800000000 ] - [ 0.0035775300000000, -0.0046822500000000, 0.0006916500000000 ] - [ 0.0012000900000000, -0.0046637100000000, 0.0004515100000000 ] - [ 0.0025845000000000, -0.0046868000000000, 0.0005916900000000 ] - [ 0.0023719400000000, -0.0046938100000000, 0.0005215300000000 ] - [ 0.0331438300000000, -0.0023524400000000, -0.0249900400000000 ] - [ 0.0001817100000000, 0.0047932800000000, -0.0000462300000000 ] - [ 0.0025924300000000, 0.0046807500000000, -0.0006002800000000 ] - [ 0.0023680200000000, 0.0046904700000000, -0.0005225200000000 ] - [ 0.0025789200000000, -0.0049017400000000, -0.0003378700000000 ] - [ 0.0022188000000000, -0.0046853600000000, -0.0006619500000000 ] - [ 0.0029473800000000, -0.0045223100000000, -0.0008525500000000 ] - [ 0.0020113200000000, -0.0047084000000000, -0.0002859000000000 ] - [ 0.0028953400000000, 0.0047600300000000, 0.0010658000000000 ] - [ 0.0019101600000000, 0.0047358200000000, 0.0002496400000000 ] - [ 0.0027041900000000, 0.0045845500000000, -0.0002169200000000 ] - [ 0.0021026800000000, 0.0046940000000000, 0.0007299100000000 ] - [ -0.0023863500000000, 0.0044519500000000, -0.0007767900000000 ] - [ -0.0027437600000000, 0.0046711800000000, -0.0004498700000000 ] - [ -0.0020204000000000, 0.0048332800000000, -0.0002633500000000 ] - [ -0.0029561600000000, 0.0046469300000000, -0.0008303800000000 ] - [ -0.0020666100000000, -0.0045948900000000, 0.0000486800000000 ] - [ -0.0030501700000000, -0.0046211100000000, 0.0008658000000000 ] - [ -0.0022577700000000, -0.0047713200000000, 0.0013300700000000 ] - [ -0.0028597000000000, -0.0046622100000000, 0.0003855600000000 ] - [ 0.0003355600000000, 0.0003909000000000, 0.0014982700000000 ] - [ 0.0001372600000000, 0.0004811900000000, 0.0017209000000000 ] - [ 0.0002476900000000, 0.0013005300000000, 0.0025932300000000 ] - [ -0.0001484700000000, 0.0003027600000000, 0.0009442500000000 ] - [ 0.0001843500000000, -0.0000970100000000, -0.0031355200000000 ] - [ -0.0004087000000000, -0.0006091600000000, -0.0007815500000000 ] - [ 0.0001944600000000, -0.0003158100000000, -0.0013710100000000 ] - [ 0.0000670100000000, -0.0005902800000000, -0.0017950200000000 ] - [ -0.0002553900000000, -0.0004603400000000, 0.0015060700000000 ] - [ -0.0000566800000000, -0.0005506700000000, 0.0017278800000000 ] - [ -0.0005396300000000, -0.0006432700000000, 0.0022844100000000 ] - [ -0.0001436500000000, 0.0003548600000000, 0.0006357200000000 ] - [ -0.0008010000000000, 0.0003311200000000, -0.0024372000000000 ] - [ -0.0002130100000000, 0.0008450700000000, -0.0000764900000000 ] - [ -0.0003251900000000, 0.0003501100000000, -0.0014277500000000 ] - [ -0.0001983900000000, 0.0006249600000000, -0.0018514600000000 ] - [ 0.0010841300000000, -0.0009985200000000, -0.0010965400000000 ] - [ -0.0009886100000000, -0.0002702300000000, -0.0019435100000000 ] - [ -0.0001309200000000, -0.0005672600000000, -0.0017179300000000 ] - [ -0.0003102400000000, -0.0004501200000000, -0.0016405300000000 ] - [ 0.0066237800000000, 0.0137361300000000, 0.0087569000000000 ] - [ -0.0011352100000000, 0.0002883700000000, 0.0019359900000000 ] - [ -0.0000519500000000, 0.0004860400000000, 0.0016244500000000 ] - [ -0.0003243700000000, 0.0004490900000000, 0.0016221600000000 ] - [ 0.0014787100000000, -0.0000600700000000, -0.0021238100000000 ] - [ -0.0005952100000000, 0.0006707100000000, -0.0012791800000000 ] - [ 0.0002588400000000, 0.0003835200000000, -0.0015112900000000 ] - [ 0.0000834800000000, 0.0004883000000000, -0.0015795600000000 ] - [ 0.0068437700000000, 0.0127610000000000, -0.0055379600000000 ] - [ -0.0007416100000000, -0.0006508200000000, 0.0012883200000000 ] - [ 0.0003398200000000, -0.0004567100000000, 0.0016035600000000 ] - [ 0.0000693000000000, -0.0004893900000000, 0.0016021900000000 ] - [ -0.0848964700000000, -0.0161840200000000, -0.0019209200000000 ] - [ 0.0027396400000000, -0.0001973200000000, -0.0006154600000000 ] - [ -0.0002835800000000, -0.0000742700000000, -0.0006124800000000 ] - [ 0.0002429800000000, 0.0000363200000000, -0.0006122200000000 ] - [ -0.0021216800000000, 0.0004389100000000, 0.0006138100000000 ] - [ 0.0016316000000000, -0.0002088800000000, 0.0006143200000000 ] - [ -0.0002774000000000, 0.0001495800000000, 0.0006140600000000 ] - [ 0.0002084800000000, -0.0000240400000000, 0.0006137800000000 ] - [ 0.0006032500000000, 0.0003633100000000, 0.0020349000000000 ] - [ 0.0006046400000000, 0.0003688100000000, -0.0008149400000000 ] - [ 0.0004627600000000, -0.0000787300000000, 0.0000789700000000 ] - [ 0.0004634900000000, -0.0000790400000000, 0.0011477000000000 ] - [ 0.0001315300000000, -0.0000025900000000, -0.0003484800000000 ] - [ 0.0001288400000000, -0.0000033100000000, -0.0008754400000000 ] - [ 0.0001304900000000, -0.0004376400000000, -0.0015627000000000 ] - [ 0.0001298700000000, -0.0004373400000000, 0.0003379000000000 ] - [ -0.0030411400000000, -0.0000401900000000, 0.0011079800000000 ] - [ 0.0000164400000000, 0.0000406700000000, 0.0001300900000000 ] - [ -0.0025416800000000, -0.0001927300000000, 0.0004413000000000 ] - [ -0.0000086400000000, 0.0000082000000000, -0.0000736800000000 ] - [ -0.0010656500000000, -0.0000407400000000, -0.0011013700000000 ] - [ 0.0019850900000000, 0.0000409200000000, -0.0001289500000000 ] - [ -0.0005734200000000, -0.0001916000000000, -0.0004408700000000 ] - [ 0.0019593900000000, 0.0000079000000000, 0.0000745500000000 ] - [ 0.0054754100000000, -0.0039530300000000, 0.0007689200000000 ] - [ 0.0044747100000000, 0.0059614200000000, 0.0001653000000000 ] - [ 0.0010898000000000, -0.0000222600000000, -0.0000491600000000 ] - [ 0.0009176300000000, 0.0000151200000000, 0.0000099900000000 ] - [ 0.0024985700000000, 0.0059445700000000, -0.0001575800000000 ] - [ 0.0035119800000000, -0.0039535800000000, -0.0007557900000000 ] - [ -0.0010492200000000, 0.0000148700000000, -0.0000083100000000 ] - [ -0.0008790600000000, -0.0000218700000000, 0.0000506900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0026629600000000, 0.0043330300000000, 0.0005785300000000 ] - [ -0.0023616500000000, 0.0030665800000000, 0.0006039200000000 ] - [ -0.0024968400000000, 0.0046488900000000, 0.0005517900000000 ] - [ -0.0024818400000000, 0.0045971000000000, 0.0005739300000000 ] - [ -0.0021662000000000, -0.0043740200000000, -0.0003628500000000 ] - [ -0.0075771100000000, -0.0005774800000000, -0.0048007600000000 ] - [ -0.0025052200000000, -0.0046553000000000, -0.0005704200000000 ] - [ -0.0024565600000000, -0.0046405700000000, -0.0005207100000000 ] - [ 0.0026020700000000, -0.0062941900000000, 0.0005098400000000 ] - [ 0.0022993600000000, -0.0050231100000000, 0.0005371600000000 ] - [ 0.0024832900000000, -0.0047577800000000, 0.0005443700000000 ] - [ 0.0024601600000000, -0.0047074900000000, 0.0005610400000000 ] - [ -0.0024233300000000, 0.0086690300000000, 0.0035707700000000 ] - [ 0.0027919800000000, 0.0049836800000000, -0.0007487700000000 ] - [ 0.0025073600000000, 0.0047152000000000, -0.0005938800000000 ] - [ 0.0024517900000000, 0.0047013700000000, -0.0005406300000000 ] - [ 0.0021587100000000, -0.0058853000000000, -0.0000734700000000 ] - [ 0.0023387900000000, -0.0048536400000000, -0.0005549700000000 ] - [ 0.0024424900000000, -0.0048233100000000, -0.0006069700000000 ] - [ 0.0024720900000000, -0.0047439400000000, -0.0005522200000000 ] - [ 0.0022823600000000, 0.0057579000000000, 0.0009341700000000 ] - [ 0.0024125200000000, 0.0049462600000000, 0.0005502100000000 ] - [ 0.0024201000000000, 0.0047958100000000, 0.0007047700000000 ] - [ 0.0025191600000000, 0.0047035200000000, 0.0005363500000000 ] - [ -0.0028027700000000, 0.0034690100000000, -0.0010409400000000 ] - [ -0.0026205700000000, 0.0045030300000000, -0.0005570300000000 ] - [ -0.0025198900000000, 0.0045325300000000, -0.0005097000000000 ] - [ -0.0024915200000000, 0.0046110900000000, -0.0005640200000000 ] - [ -0.0026774100000000, -0.0035988400000000, 0.0001809800000000 ] - [ -0.0025478200000000, -0.0044098800000000, 0.0005644500000000 ] - [ -0.0025404800000000, -0.0045604300000000, 0.0004116700000000 ] - [ -0.0024417600000000, -0.0046520800000000, 0.0005792600000000 ] - [ 0.0005374700000000, 0.0001195300000000, 0.0016969700000000 ] - [ 0.0001452800000000, 0.0004281200000000, 0.0017066200000000 ] - [ 0.0002607000000000, 0.0002809800000000, 0.0014768200000000 ] - [ 0.0000397000000000, 0.0003400200000000, 0.0012134000000000 ] - [ 0.0011382800000000, 0.0002907600000000, -0.0010100500000000 ] - [ -0.0006879000000000, -0.0000698600000000, -0.0010098200000000 ] - [ 0.0002387700000000, -0.0004771500000000, -0.0016681500000000 ] - [ 0.0002118400000000, -0.0004267600000000, -0.0015775400000000 ] - [ -0.0002480900000000, -0.0005112000000000, 0.0015172800000000 ] - [ 0.0001435800000000, -0.0008195900000000, 0.0015261200000000 ] - [ -0.0003516700000000, -0.0006037000000000, 0.0020119800000000 ] - [ -0.0001330300000000, -0.0006641800000000, 0.0017502100000000 ] - [ -0.0010796400000000, 0.0008698000000000, -0.0022116700000000 ] - [ 0.0007423200000000, 0.0012277100000000, -0.0022108500000000 ] - [ -0.0001811100000000, 0.0005136800000000, -0.0016463000000000 ] - [ -0.0001554000000000, 0.0004632000000000, -0.0015555300000000 ] - [ -0.0000126400000000, -0.0015896600000000, -0.0007748600000000 ] - [ -0.0001466500000000, -0.0005440700000000, -0.0015973100000000 ] - [ -0.0003088100000000, -0.0006844500000000, -0.0020466300000000 ] - [ -0.0002152800000000, -0.0004974800000000, -0.0016597700000000 ] - [ 0.0109831400000000, 0.0363026900000000, 0.0229563200000000 ] - [ -0.0001474000000000, 0.0005615500000000, 0.0016837100000000 ] - [ -0.0001981000000000, 0.0005038800000000, 0.0016290100000000 ] - [ -0.0001979000000000, 0.0004738800000000, 0.0016241600000000 ] - [ 0.0003798300000000, -0.0006562000000000, -0.0024552700000000 ] - [ 0.0002455400000000, 0.0003998200000000, -0.0016267900000000 ] - [ 0.0000827100000000, 0.0002606900000000, -0.0011795100000000 ] - [ 0.0001792800000000, 0.0004403900000000, -0.0015611500000000 ] - [ 0.0120172400000000, 0.0368187000000000, -0.0209239800000000 ] - [ 0.0002471600000000, -0.0003746600000000, 0.0015381100000000 ] - [ 0.0001936900000000, -0.0004385800000000, 0.0015968200000000 ] - [ 0.0001965300000000, -0.0004629600000000, 0.0015973600000000 ] - [ -0.0161944700000000, -0.0813698100000000, 0.0006610500000000 ] - [ -0.0001920600000000, -0.0001393200000000, -0.0006117300000000 ] - [ -0.0000689400000000, -0.0000716400000000, -0.0006115100000000 ] - [ 0.0000415000000000, -0.0000293200000000, -0.0006121100000000 ] - [ -0.0004461800000000, 0.0029495600000000, 0.0006106600000000 ] - [ 0.0002017500000000, 0.0001326300000000, 0.0006131900000000 ] - [ -0.0001567800000000, 0.0003844200000000, 0.0006133900000000 ] - [ 0.0000167800000000, 0.0000561600000000, 0.0006133900000000 ] - [ 0.0003610100000000, -0.0017977300000000, 0.0006076500000000 ] - [ 0.0003605300000000, -0.0017970900000000, 0.0006191100000000 ] - [ -0.0000841100000000, -0.0000353000000000, 0.0006937200000000 ] - [ -0.0000841800000000, -0.0000349800000000, 0.0005316000000000 ] - [ 0.0004455500000000, 0.0003386600000000, -0.0002606700000000 ] - [ 0.0004432500000000, 0.0003386000000000, -0.0009631000000000 ] - [ 0.0000092700000000, 0.0003380300000000, -0.0005948800000000 ] - [ 0.0000106600000000, 0.0003390200000000, -0.0006298000000000 ] - [ -0.0033818700000000, 0.0009943700000000, 0.0048726100000000 ] - [ -0.0006010900000000, 0.0000764800000000, 0.0002690800000000 ] - [ -0.0010542900000000, -0.0000602500000000, -0.0005717000000000 ] - [ -0.0009592700000000, -0.0000332400000000, -0.0000606900000000 ] - [ -0.0014116900000000, 0.0009979700000000, -0.0048698800000000 ] - [ 0.0013677600000000, 0.0000764900000000, -0.0002679300000000 ] - [ 0.0009117700000000, -0.0000638900000000, 0.0005766100000000 ] - [ 0.0010092800000000, -0.0000339700000000, 0.0000613500000000 ] - [ -0.0003819500000000, 0.0009405200000000, 0.0003076300000000 ] - [ 0.0056269700000000, 0.0003467400000000, 0.0034275500000000 ] - [ 0.0009891900000000, -0.0000249700000000, -0.0000122200000000 ] - [ 0.0010464900000000, -0.0000223800000000, -0.0001394600000000 ] - [ 0.0036386700000000, 0.0003508200000000, -0.0034301300000000 ] - [ -0.0023496700000000, 0.0009492300000000, -0.0003037300000000 ] - [ -0.0009218000000000, -0.0000224600000000, 0.0001413000000000 ] - [ -0.0009799000000000, -0.0000249100000000, 0.0000140300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0024544200000000, 0.0043170800000000, 0.0008639800000000 ] - [ -0.0021331000000000, 0.0050163200000000, 0.0017274400000000 ] - [ -0.0024338200000000, 0.0047049000000000, 0.0003314800000000 ] - [ -0.0022988800000000, 0.0047366300000000, 0.0002151600000000 ] - [ -0.0015216400000000, -0.0044775100000000, 0.0000794700000000 ] - [ 0.0185924400000000, -0.0095397400000000, 0.0190637000000000 ] - [ -0.0026051500000000, -0.0046450300000000, -0.0007891900000000 ] - [ -0.0025851300000000, -0.0046419500000000, -0.0009110400000000 ] - [ 0.0021331000000000, -0.0050163200000000, 0.0017274400000000 ] - [ 0.0024544200000000, -0.0043170800000000, 0.0008639800000000 ] - [ 0.0022988800000000, -0.0047366300000000, 0.0002151600000000 ] - [ 0.0024338200000000, -0.0047049000000000, 0.0003314800000000 ] - [ -0.0185924400000000, 0.0095397400000000, 0.0190637000000000 ] - [ 0.0015216400000000, 0.0044775100000000, 0.0000794700000000 ] - [ 0.0025851300000000, 0.0046419500000000, -0.0009110400000000 ] - [ 0.0026051500000000, 0.0046450300000000, -0.0007891900000000 ] - [ 0.0032576100000000, -0.0044041500000000, -0.0010383500000000 ] - [ 0.0021539600000000, -0.0047165800000000, -0.0004645700000000 ] - [ 0.0024802500000000, -0.0046022200000000, -0.0008219400000000 ] - [ 0.0026525000000000, -0.0046889900000000, -0.0007600600000000 ] - [ 0.0032623400000000, 0.0045854200000000, 0.0000317600000000 ] - [ 0.0020831300000000, 0.0047143600000000, 0.0004698800000000 ] - [ 0.0020851500000000, 0.0047274100000000, -0.0000654100000000 ] - [ 0.0025845600000000, 0.0046900500000000, 0.0003507300000000 ] - [ -0.0032576100000000, 0.0044041500000000, -0.0010383500000000 ] - [ -0.0021539600000000, 0.0047165800000000, -0.0004645700000000 ] - [ -0.0024802500000000, 0.0046022200000000, -0.0008219400000000 ] - [ -0.0026525000000000, 0.0046889900000000, -0.0007600600000000 ] - [ -0.0032623400000000, -0.0045854200000000, 0.0000317600000000 ] - [ -0.0020831300000000, -0.0047143600000000, 0.0004698800000000 ] - [ -0.0020851500000000, -0.0047274100000000, -0.0000654100000000 ] - [ -0.0025845600000000, -0.0046900500000000, 0.0003507300000000 ] - [ -0.0002346900000000, 0.0004096300000000, 0.0010025300000000 ] - [ 0.0003790700000000, 0.0003488700000000, 0.0013125800000000 ] - [ 0.0003577700000000, -0.0000113000000000, 0.0013042800000000 ] - [ 0.0001032100000000, 0.0005112600000000, 0.0017212300000000 ] - [ -0.0010501500000000, -0.0002248200000000, -0.0007089400000000 ] - [ 0.0009168600000000, -0.0002649200000000, -0.0012635300000000 ] - [ 0.0003536400000000, -0.0006696100000000, -0.0021938600000000 ] - [ 0.0001630100000000, -0.0006577400000000, -0.0020943300000000 ] - [ -0.0003790700000000, -0.0003488700000000, 0.0013125800000000 ] - [ 0.0002346900000000, -0.0004096300000000, 0.0010025300000000 ] - [ -0.0001032100000000, -0.0005112600000000, 0.0017212300000000 ] - [ -0.0003577700000000, 0.0000113000000000, 0.0013042800000000 ] - [ -0.0009168600000000, 0.0002649200000000, -0.0012635300000000 ] - [ 0.0010501500000000, 0.0002248200000000, -0.0007089400000000 ] - [ -0.0001630100000000, 0.0006577400000000, -0.0020943300000000 ] - [ -0.0003536400000000, 0.0006696100000000, -0.0021938600000000 ] - [ -0.0000399500000000, 0.0006109500000000, -0.0008708400000000 ] - [ -0.0003121700000000, -0.0003157400000000, -0.0015574300000000 ] - [ -0.0003869100000000, -0.0006653000000000, -0.0023537000000000 ] - [ -0.0002167300000000, -0.0005398300000000, -0.0018822600000000 ] - [ 0.0053883200000000, 0.0214287900000000, 0.0184463000000000 ] - [ -0.0003318200000000, 0.0007147500000000, 0.0025085800000000 ] - [ -0.0001007000000000, 0.0003448700000000, 0.0010251100000000 ] - [ -0.0001219400000000, 0.0003797900000000, 0.0012124600000000 ] - [ 0.0000399500000000, -0.0006109500000000, -0.0008708400000000 ] - [ 0.0003121700000000, 0.0003157400000000, -0.0015574300000000 ] - [ 0.0003869100000000, 0.0006653000000000, -0.0023537000000000 ] - [ 0.0002167300000000, 0.0005398300000000, -0.0018822600000000 ] - [ -0.0053883200000000, -0.0214287900000000, 0.0184463000000000 ] - [ 0.0003318200000000, -0.0007147500000000, 0.0025085800000000 ] - [ 0.0001007000000000, -0.0003448700000000, 0.0010251100000000 ] - [ 0.0001219400000000, -0.0003797900000000, 0.0012124600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0695170300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021642300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002188900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000930400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023455600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001427700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014039900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010348200000000 ] - [ 0.0014223000000000, -0.0000068600000000, 0.0007026000000000 ] - [ -0.0014223000000000, 0.0000068600000000, 0.0007026000000000 ] - [ -0.0005354800000000, 0.0000812600000000, 0.0014254800000000 ] - [ 0.0005354800000000, -0.0000812600000000, 0.0014254800000000 ] - [ 0.0009513600000000, 0.0000175700000000, -0.0001414000000000 ] - [ -0.0009513600000000, -0.0000175700000000, -0.0001414000000000 ] - [ -0.0002638400000000, 0.0003508300000000, -0.0001426400000000 ] - [ 0.0002638400000000, -0.0003508300000000, -0.0001426400000000 ] - [ -0.0021774800000000, 0.0013312800000000, 0.0035723200000000 ] - [ -0.0007064100000000, 0.0000531300000000, -0.0002332600000000 ] - [ -0.0009639400000000, -0.0004263200000000, 0.0012700100000000 ] - [ -0.0010191800000000, -0.0000369000000000, 0.0004672500000000 ] - [ 0.0021774800000000, -0.0013312800000000, 0.0035723200000000 ] - [ 0.0007064100000000, -0.0000531300000000, -0.0002332600000000 ] - [ 0.0009639400000000, 0.0004263200000000, 0.0012700100000000 ] - [ 0.0010191800000000, 0.0000369000000000, 0.0004672500000000 ] - [ -0.0007812600000000, 0.0028165200000000, -0.0023776500000000 ] - [ 0.0000379700000000, 0.0030090200000000, -0.0046620100000000 ] - [ 0.0011124400000000, 0.0001385100000000, 0.0009273100000000 ] - [ 0.0008353600000000, 0.0001313900000000, 0.0009604800000000 ] - [ -0.0000379700000000, -0.0030090200000000, -0.0046620100000000 ] - [ 0.0007812600000000, -0.0028165200000000, -0.0023776500000000 ] - [ -0.0008353600000000, -0.0001313900000000, 0.0009604800000000 ] - [ -0.0011124400000000, -0.0001385100000000, 0.0009273100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0024993500000000, 0.0050397400000000, 0.0002404000000000 ] - [ -0.0028209700000000, 0.0043408100000000, -0.0006226000000000 ] - [ -0.0025197400000000, 0.0046529600000000, 0.0007731300000000 ] - [ -0.0026626600000000, 0.0046195800000000, 0.0008949800000000 ] - [ -0.0034310000000000, -0.0048800300000000, -0.0011816700000000 ] - [ -0.0227984700000000, 0.0000385700000000, -0.0199290400000000 ] - [ -0.0023473400000000, -0.0047130600000000, -0.0003117900000000 ] - [ -0.0023704100000000, -0.0047155100000000, -0.0001917700000000 ] - [ 0.0028209700000000, -0.0043408100000000, -0.0006226000000000 ] - [ 0.0024993500000000, -0.0050397400000000, 0.0002404000000000 ] - [ 0.0026626600000000, -0.0046195800000000, 0.0008949800000000 ] - [ 0.0025197400000000, -0.0046529600000000, 0.0007731300000000 ] - [ 0.0227984700000000, -0.0000385700000000, -0.0199290400000000 ] - [ 0.0034310000000000, 0.0048800300000000, -0.0011816700000000 ] - [ 0.0023704100000000, 0.0047155100000000, -0.0001917700000000 ] - [ 0.0023473400000000, 0.0047130600000000, -0.0003117900000000 ] - [ 0.0016974000000000, -0.0049510600000000, -0.0000660500000000 ] - [ 0.0027994000000000, -0.0046414800000000, -0.0006370200000000 ] - [ 0.0024755800000000, -0.0047548800000000, -0.0002828500000000 ] - [ 0.0023043600000000, -0.0046676900000000, -0.0003445700000000 ] - [ 0.0016896500000000, 0.0047714500000000, 0.0010769000000000 ] - [ 0.0028727600000000, 0.0046432700000000, 0.0006351900000000 ] - [ 0.0028653200000000, 0.0046307200000000, 0.0011684400000000 ] - [ 0.0023692100000000, 0.0046672800000000, 0.0007541400000000 ] - [ -0.0016974000000000, 0.0049510600000000, -0.0000660500000000 ] - [ -0.0027994000000000, 0.0046414800000000, -0.0006370200000000 ] - [ -0.0024755800000000, 0.0047548800000000, -0.0002828500000000 ] - [ -0.0023043600000000, 0.0046676900000000, -0.0003445700000000 ] - [ -0.0016896500000000, -0.0047714500000000, 0.0010769000000000 ] - [ -0.0028727600000000, -0.0046432700000000, 0.0006351900000000 ] - [ -0.0028653200000000, -0.0046307200000000, 0.0011684400000000 ] - [ -0.0023692100000000, -0.0046672800000000, 0.0007541400000000 ] - [ 0.0006280100000000, 0.0005238500000000, 0.0022148100000000 ] - [ 0.0000138500000000, 0.0005848100000000, 0.0019056000000000 ] - [ 0.0000351600000000, 0.0009503300000000, 0.0019177500000000 ] - [ 0.0002885100000000, 0.0004268800000000, 0.0015002800000000 ] - [ 0.0014474500000000, -0.0007133500000000, -0.0025082700000000 ] - [ -0.0005246300000000, -0.0006714000000000, -0.0019542900000000 ] - [ 0.0000401800000000, -0.0002647300000000, -0.0010227100000000 ] - [ 0.0002296000000000, -0.0002763900000000, -0.0011220200000000 ] - [ -0.0000138500000000, -0.0005848100000000, 0.0019056000000000 ] - [ -0.0006280100000000, -0.0005238500000000, 0.0022148100000000 ] - [ -0.0002885100000000, -0.0004268800000000, 0.0015002800000000 ] - [ -0.0000351600000000, -0.0009503300000000, 0.0019177500000000 ] - [ 0.0005246300000000, 0.0006714000000000, -0.0019542900000000 ] - [ -0.0014474500000000, 0.0007133500000000, -0.0025082700000000 ] - [ -0.0002296000000000, 0.0002763900000000, -0.0011220200000000 ] - [ -0.0000401800000000, 0.0002647300000000, -0.0010227100000000 ] - [ -0.0003529000000000, -0.0015381800000000, -0.0023427800000000 ] - [ -0.0000807000000000, -0.0006196500000000, -0.0016585700000000 ] - [ -0.0000038500000000, -0.0002764600000000, -0.0008673500000000 ] - [ -0.0001765500000000, -0.0003946700000000, -0.0013339800000000 ] - [ -0.0059869900000000, -0.0211074100000000, -0.0153713300000000 ] - [ -0.0000622200000000, 0.0002175100000000, 0.0007079900000000 ] - [ -0.0002914900000000, 0.0005906700000000, 0.0021951200000000 ] - [ -0.0002711800000000, 0.0005533600000000, 0.0020054700000000 ] - [ 0.0003529000000000, 0.0015381800000000, -0.0023427800000000 ] - [ 0.0000807000000000, 0.0006196500000000, -0.0016585700000000 ] - [ 0.0000038500000000, 0.0002764600000000, -0.0008673500000000 ] - [ 0.0001765500000000, 0.0003946700000000, -0.0013339800000000 ] - [ 0.0059869900000000, 0.0211074100000000, -0.0153713300000000 ] - [ 0.0000622200000000, -0.0002175100000000, 0.0007079900000000 ] - [ 0.0002914900000000, -0.0005906700000000, 0.0021951200000000 ] - [ 0.0002711800000000, -0.0005533600000000, 0.0020054700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0679874600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009409300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014458200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011325600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035650400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010850300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001757100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001933900000000 ] - [ -0.0014272000000000, 0.0000046900000000, 0.0005251000000000 ] - [ 0.0014272000000000, -0.0000046900000000, 0.0005251000000000 ] - [ 0.0005332400000000, -0.0000807800000000, -0.0001983700000000 ] - [ -0.0005332400000000, 0.0000807800000000, -0.0001983700000000 ] - [ -0.0009493200000000, -0.0000172200000000, -0.0010819400000000 ] - [ 0.0009493200000000, 0.0000172200000000, -0.0010819400000000 ] - [ 0.0002629900000000, -0.0003514100000000, -0.0010835600000000 ] - [ -0.0002629900000000, 0.0003514100000000, -0.0010835600000000 ] - [ 0.0002029900000000, -0.0013435200000000, -0.0035703000000000 ] - [ -0.0012634500000000, -0.0000534600000000, 0.0002355300000000 ] - [ -0.0010038900000000, 0.0004250300000000, -0.0012651400000000 ] - [ -0.0009505700000000, 0.0000369900000000, -0.0004672200000000 ] - [ -0.0002029900000000, 0.0013435200000000, -0.0035703000000000 ] - [ 0.0012634500000000, 0.0000534600000000, 0.0002355300000000 ] - [ 0.0010038900000000, -0.0004250300000000, -0.0012651400000000 ] - [ 0.0009505700000000, -0.0000369900000000, -0.0004672200000000 ] - [ 0.0027550600000000, -0.0028205800000000, 0.0023828600000000 ] - [ 0.0019284200000000, -0.0030175500000000, 0.0046568300000000 ] - [ 0.0008574400000000, -0.0001384500000000, -0.0009253800000000 ] - [ 0.0011342600000000, -0.0001309900000000, -0.0009588200000000 ] - [ -0.0019284200000000, 0.0030175500000000, 0.0046568300000000 ] - [ -0.0027550600000000, 0.0028205800000000, 0.0023828600000000 ] - [ -0.0011342600000000, 0.0001309900000000, -0.0009588200000000 ] - [ -0.0008574400000000, 0.0001384500000000, -0.0009253800000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0030972500000000, 0.0045548600000000, 0.0007768600000000 ] - [ -0.0015582700000000, 0.0049816700000000, -0.0000131100000000 ] - [ -0.0030764000000000, 0.0046069600000000, 0.0005749500000000 ] - [ -0.0012835600000000, 0.0047341900000000, 0.0005266700000000 ] - [ -0.0030764000000000, -0.0046069600000000, -0.0005749500000000 ] - [ -0.0012835600000000, -0.0047341900000000, -0.0005266700000000 ] - [ -0.0030972500000000, -0.0045548600000000, -0.0007768600000000 ] - [ -0.0015582700000000, -0.0049816700000000, 0.0000131100000000 ] - [ 0.0029468200000000, -0.0047846400000000, 0.0011159800000000 ] - [ 0.0019836100000000, -0.0046108600000000, 0.0002267900000000 ] - [ 0.0023741500000000, -0.0051271100000000, 0.0000715000000000 ] - [ 0.0021343200000000, -0.0045285900000000, 0.0007254500000000 ] - [ 0.0023741500000000, 0.0051271100000000, -0.0000715000000000 ] - [ 0.0021343200000000, 0.0045285900000000, -0.0007254500000000 ] - [ 0.0029468200000000, 0.0047846400000000, -0.0011159800000000 ] - [ 0.0019836100000000, 0.0046108600000000, -0.0002267900000000 ] - [ 0.0071377100000000, -0.0073568900000000, 0.0003590900000000 ] - [ 0.0004639600000000, -0.0050283800000000, -0.0002752700000000 ] - [ 0.0026384400000000, -0.0046436100000000, -0.0005858300000000 ] - [ 0.0023113700000000, -0.0047003700000000, -0.0005170700000000 ] - [ 0.0071377100000000, 0.0073568900000000, -0.0003590900000000 ] - [ 0.0004639600000000, 0.0050283800000000, 0.0002752700000000 ] - [ 0.0026384400000000, 0.0046436100000000, 0.0005858300000000 ] - [ 0.0023113700000000, 0.0047003700000000, 0.0005170700000000 ] - [ 0.0039431400000000, 0.0090343900000000, -0.0035048000000000 ] - [ -0.0044058900000000, 0.0050507300000000, -0.0009788100000000 ] - [ -0.0024060100000000, 0.0046845400000000, -0.0005533800000000 ] - [ -0.0025526300000000, 0.0046813200000000, -0.0005552700000000 ] - [ 0.0039431400000000, -0.0090343900000000, 0.0035048000000000 ] - [ -0.0044058900000000, -0.0050507300000000, 0.0009788100000000 ] - [ -0.0024060100000000, -0.0046845400000000, 0.0005533800000000 ] - [ -0.0025526300000000, -0.0046813200000000, 0.0005552700000000 ] - [ -0.0002263300000000, -0.0003305700000000, 0.0004819200000000 ] - [ -0.0005259500000000, 0.0016623500000000, 0.0022171200000000 ] - [ 0.0002187700000000, 0.0005085900000000, 0.0017815800000000 ] - [ 0.0001569500000000, 0.0004485300000000, 0.0014567600000000 ] - [ -0.0002263300000000, 0.0003305700000000, -0.0004819200000000 ] - [ -0.0005259500000000, -0.0016623500000000, -0.0022171200000000 ] - [ 0.0002187700000000, -0.0005085900000000, -0.0017815800000000 ] - [ 0.0001569500000000, -0.0004485300000000, -0.0014567600000000 ] - [ -0.0014784600000000, -0.0002293500000000, 0.0010478100000000 ] - [ 0.0061830200000000, -0.0009150200000000, -0.0025157000000000 ] - [ -0.0003552000000000, -0.0005055700000000, 0.0018391900000000 ] - [ -0.0000000700000000, -0.0003954600000000, 0.0012651900000000 ] - [ -0.0014784600000000, 0.0002293500000000, -0.0010478100000000 ] - [ 0.0061830200000000, 0.0009150200000000, 0.0025157000000000 ] - [ -0.0003552000000000, 0.0005055700000000, -0.0018391900000000 ] - [ -0.0000000700000000, 0.0003954600000000, -0.0012651900000000 ] - [ 0.0001839700000000, -0.0005741300000000, -0.0012938000000000 ] - [ -0.0006164500000000, -0.0003823500000000, -0.0018584500000000 ] - [ 0.0026044600000000, -0.0010319200000000, 0.0012016900000000 ] - [ -0.0011188400000000, -0.0002036000000000, -0.0015096000000000 ] - [ 0.0026044600000000, 0.0010319200000000, -0.0012016900000000 ] - [ -0.0011188400000000, 0.0002036000000000, 0.0015096000000000 ] - [ 0.0001839700000000, 0.0005741300000000, 0.0012938000000000 ] - [ -0.0006164500000000, 0.0003823500000000, 0.0018584500000000 ] - [ 0.0005708400000000, 0.0004709300000000, -0.0017660600000000 ] - [ -0.0001046300000000, 0.0005265500000000, -0.0015237900000000 ] - [ 0.0012076700000000, -0.0000932400000000, -0.0015382400000000 ] - [ -0.0004139800000000, 0.0005929500000000, -0.0014665400000000 ] - [ 0.0012076700000000, 0.0000932400000000, 0.0015382400000000 ] - [ -0.0004139800000000, -0.0005929500000000, 0.0014665400000000 ] - [ 0.0005708400000000, -0.0004709300000000, 0.0017660600000000 ] - [ -0.0001046300000000, -0.0005265500000000, 0.0015237900000000 ] - [ -0.0020532100000000, -0.0024017200000000, -0.0018085500000000 ] - [ 0.0010047000000000, 0.0003848800000000, -0.0003337700000000 ] - [ -0.0015522000000000, -0.0000710200000000, -0.0005940100000000 ] - [ 0.0009789600000000, 0.0000259200000000, -0.0006489000000000 ] - [ -0.0015522000000000, 0.0000710200000000, 0.0005940100000000 ] - [ 0.0009789600000000, -0.0000259200000000, 0.0006489000000000 ] - [ -0.0020532100000000, 0.0024017200000000, 0.0018085500000000 ] - [ 0.0010047000000000, -0.0003848800000000, 0.0003337700000000 ] - [ 0.0044923600000000, -0.0013576300000000, -0.0011532200000000 ] - [ 0.0034901900000000, 0.0046546000000000, -0.0003343700000000 ] - [ 0.0001100500000000, 0.0000037500000000, 0.0007413900000000 ] - [ -0.0000621900000000, 0.0000612000000000, 0.0004643600000000 ] - [ 0.0044923600000000, 0.0013576300000000, 0.0011532200000000 ] - [ 0.0034901900000000, -0.0046546000000000, 0.0003343700000000 ] - [ 0.0001100500000000, -0.0000037500000000, -0.0007413900000000 ] - [ -0.0000621900000000, -0.0000612000000000, -0.0004643600000000 ] - [ -0.0455494500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0026907000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015000500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005491400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0055846600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0039221400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006180900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013108600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018503700000000, -0.0000634600000000, -0.0008278300000000 ] - [ 0.0004171300000000, -0.0000160100000000, 0.0010517000000000 ] - [ 0.0018503700000000, 0.0000634600000000, 0.0008278300000000 ] - [ 0.0004171300000000, 0.0000160100000000, -0.0010517000000000 ] - [ -0.0000944500000000, 0.0001918400000000, -0.0017173200000000 ] - [ -0.0001002300000000, -0.0004812700000000, 0.0029366200000000 ] - [ -0.0000944500000000, -0.0001918400000000, 0.0017173200000000 ] - [ -0.0001002300000000, 0.0004812700000000, -0.0029366200000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018514000000000, 0.0048028300000000, 0.0003207000000000 ] - [ -0.0033869900000000, 0.0043769200000000, 0.0011112900000000 ] - [ -0.0018741600000000, 0.0047504800000000, 0.0005257300000000 ] - [ -0.0036622400000000, 0.0046238800000000, 0.0005738800000000 ] - [ -0.0018741600000000, -0.0047504800000000, -0.0005257300000000 ] - [ -0.0036622400000000, -0.0046238800000000, -0.0005738800000000 ] - [ -0.0018514000000000, -0.0048028300000000, -0.0003207000000000 ] - [ -0.0033869900000000, -0.0043769200000000, -0.0011112900000000 ] - [ 0.0019995900000000, -0.0045741000000000, -0.0000191800000000 ] - [ 0.0029654600000000, -0.0047462500000000, 0.0008707800000000 ] - [ 0.0025708100000000, -0.0042351000000000, 0.0010244900000000 ] - [ 0.0028162000000000, -0.0048283400000000, 0.0003750800000000 ] - [ 0.0025708100000000, 0.0042351000000000, -0.0010244900000000 ] - [ 0.0028162000000000, 0.0048283400000000, -0.0003750800000000 ] - [ 0.0019995900000000, 0.0045741000000000, 0.0000191800000000 ] - [ 0.0029654600000000, 0.0047462500000000, -0.0008707800000000 ] - [ -0.0021503200000000, -0.0020924000000000, -0.0014499200000000 ] - [ 0.0044832500000000, -0.0043278800000000, -0.0008230300000000 ] - [ 0.0023109000000000, -0.0047142400000000, -0.0005128900000000 ] - [ 0.0026399600000000, -0.0046568600000000, -0.0005835700000000 ] - [ -0.0021503200000000, 0.0020924000000000, 0.0014499200000000 ] - [ 0.0044832500000000, 0.0043278800000000, 0.0008230300000000 ] - [ 0.0023109000000000, 0.0047142400000000, 0.0005128900000000 ] - [ 0.0026399600000000, 0.0046568600000000, 0.0005835700000000 ] - [ -0.0091155600000000, 0.0000700000000000, 0.0024743200000000 ] - [ -0.0005437800000000, 0.0043122700000000, -0.0001214200000000 ] - [ -0.0025457500000000, 0.0046724100000000, -0.0005479200000000 ] - [ -0.0023952200000000, 0.0046766400000000, -0.0005433800000000 ] - [ -0.0091155600000000, -0.0000700000000000, -0.0024743200000000 ] - [ -0.0005437800000000, -0.0043122700000000, 0.0001214200000000 ] - [ -0.0025457500000000, -0.0046724100000000, 0.0005479200000000 ] - [ -0.0023952200000000, -0.0046766400000000, 0.0005433800000000 ] - [ 0.0006192500000000, 0.0012653700000000, 0.0027332100000000 ] - [ 0.0009211200000000, -0.0007234200000000, 0.0009979100000000 ] - [ 0.0001734100000000, 0.0004253700000000, 0.0014332200000000 ] - [ 0.0002368800000000, 0.0004825900000000, 0.0017562100000000 ] - [ 0.0006192500000000, -0.0012653700000000, -0.0027332100000000 ] - [ 0.0009211200000000, 0.0007234200000000, -0.0009979100000000 ] - [ 0.0001734100000000, -0.0004253700000000, -0.0014332200000000 ] - [ 0.0002368800000000, -0.0004825900000000, -0.0017562100000000 ] - [ 0.0010886500000000, -0.0006992200000000, 0.0021713900000000 ] - [ -0.0063165600000000, -0.0000913800000000, 0.0054929900000000 ] - [ -0.0000376500000000, -0.0004281800000000, 0.0013766100000000 ] - [ -0.0003922900000000, -0.0005357000000000, 0.0019476900000000 ] - [ 0.0010886500000000, 0.0006992200000000, -0.0021713900000000 ] - [ -0.0063165600000000, 0.0000913800000000, -0.0054929900000000 ] - [ -0.0000376500000000, 0.0004281800000000, -0.0013766100000000 ] - [ -0.0003922900000000, 0.0005357000000000, -0.0019476900000000 ] - [ -0.0005773100000000, -0.0003578800000000, -0.0019181000000000 ] - [ 0.0002232600000000, -0.0005489600000000, -0.0013556100000000 ] - [ -0.0030022700000000, 0.0000782000000000, -0.0044933300000000 ] - [ 0.0007269800000000, -0.0007268000000000, -0.0017005200000000 ] - [ -0.0030022700000000, -0.0000782000000000, 0.0044933300000000 ] - [ 0.0007269800000000, 0.0007268000000000, 0.0017005200000000 ] - [ -0.0005773100000000, 0.0003578800000000, 0.0019181000000000 ] - [ 0.0002232600000000, 0.0005489600000000, 0.0013556100000000 ] - [ -0.0001771200000000, 0.0004598300000000, -0.0014471800000000 ] - [ 0.0004983700000000, 0.0004051300000000, -0.0016901700000000 ] - [ -0.0008131400000000, 0.0010238500000000, -0.0016769900000000 ] - [ 0.0008072000000000, 0.0003384300000000, -0.0017451900000000 ] - [ -0.0008131400000000, -0.0010238500000000, 0.0016769900000000 ] - [ 0.0008072000000000, -0.0003384300000000, 0.0017451900000000 ] - [ -0.0001771200000000, -0.0004598300000000, 0.0014471800000000 ] - [ 0.0004983700000000, -0.0004051300000000, 0.0016901700000000 ] - [ 0.0020452300000000, 0.0023918000000000, 0.0005722900000000 ] - [ -0.0010046100000000, -0.0003818300000000, -0.0008900800000000 ] - [ 0.0015533900000000, 0.0000709900000000, -0.0006327100000000 ] - [ -0.0009787300000000, -0.0000239700000000, -0.0005796700000000 ] - [ 0.0015533900000000, -0.0000709900000000, 0.0006327100000000 ] - [ -0.0009787300000000, 0.0000239700000000, 0.0005796700000000 ] - [ 0.0020452300000000, -0.0023918000000000, -0.0005722900000000 ] - [ -0.0010046100000000, 0.0003818300000000, 0.0008900800000000 ] - [ -0.0045024600000000, 0.0013735700000000, 0.0023819500000000 ] - [ -0.0034908500000000, -0.0046106900000000, 0.0015553000000000 ] - [ -0.0001086600000000, -0.0000056100000000, 0.0004857000000000 ] - [ 0.0000614800000000, -0.0000631300000000, 0.0007626900000000 ] - [ -0.0045024600000000, -0.0013735700000000, -0.0023819500000000 ] - [ -0.0034908500000000, 0.0046106900000000, -0.0015553000000000 ] - [ -0.0001086600000000, 0.0000056100000000, -0.0004857000000000 ] - [ 0.0000614800000000, 0.0000631300000000, -0.0007626900000000 ] - [ 0.0434069700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0046622000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004709200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014192100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0075797900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0019528700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013515200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006593100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001232500000000, 0.0000627700000000, 0.0008313500000000 ] - [ 0.0015486700000000, 0.0000167700000000, -0.0010520400000000 ] - [ 0.0001232500000000, -0.0000627700000000, -0.0008313500000000 ] - [ 0.0015486700000000, -0.0000167700000000, 0.0010520400000000 ] - [ -0.0018632000000000, -0.0001885900000000, 0.0017200700000000 ] - [ -0.0018692700000000, 0.0004803200000000, -0.0029288800000000 ] - [ -0.0018632000000000, 0.0001885900000000, -0.0017200700000000 ] - [ -0.0018692700000000, -0.0004803200000000, 0.0029288800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0024649900000000, 0.0047438200000000, 0.0006035200000000 ] - [ -0.0024174500000000, 0.0047330200000000, 0.0010442200000000 ] - [ -0.0025214500000000, 0.0046198600000000, 0.0005150800000000 ] - [ -0.0022826300000000, 0.0045354300000000, 0.0002803900000000 ] - [ -0.0024426700000000, -0.0047358200000000, -0.0005992200000000 ] - [ -0.0026878200000000, -0.0048152200000000, -0.0008383700000000 ] - [ -0.0024985900000000, -0.0046116100000000, -0.0005106200000000 ] - [ -0.0025461200000000, -0.0046208600000000, -0.0000655800000000 ] - [ 0.0024159000000000, -0.0046381900000000, 0.0008624100000000 ] - [ 0.0024996800000000, -0.0046648000000000, 0.0006055000000000 ] - [ 0.0022584200000000, -0.0048476100000000, 0.0003441400000000 ] - [ 0.0025325400000000, -0.0047090800000000, 0.0005043300000000 ] - [ 0.0027110100000000, 0.0045121300000000, -0.0007733800000000 ] - [ 0.0024314100000000, 0.0046487400000000, -0.0006106500000000 ] - [ 0.0025482000000000, 0.0047202000000000, -0.0002501200000000 ] - [ 0.0024631100000000, 0.0046924200000000, -0.0005079100000000 ] - [ -0.0002595900000000, 0.0047684400000000, -0.0041274900000000 ] - [ 0.0013207200000000, -0.0049067400000000, -0.0004564300000000 ] - [ 0.0025112600000000, -0.0046691700000000, -0.0006385500000000 ] - [ 0.0025074700000000, -0.0046663400000000, -0.0006250400000000 ] - [ 0.0054455600000000, 0.0146158500000000, -0.0031333900000000 ] - [ 0.0036396600000000, 0.0044496400000000, 0.0006565600000000 ] - [ 0.0024506900000000, 0.0046873200000000, 0.0004745100000000 ] - [ 0.0024594200000000, 0.0046893700000000, 0.0004912400000000 ] - [ 0.0009602200000000, 0.0090587600000000, -0.0036173800000000 ] - [ -0.0010652600000000, 0.0049033400000000, -0.0003313600000000 ] - [ -0.0025135200000000, 0.0046738300000000, -0.0006402300000000 ] - [ -0.0025016700000000, 0.0046718500000000, -0.0006233700000000 ] - [ -0.0061378600000000, -0.0001188700000000, -0.0025545300000000 ] - [ -0.0039079200000000, -0.0044478500000000, 0.0007838000000000 ] - [ -0.0024534400000000, -0.0046815400000000, 0.0004764900000000 ] - [ -0.0024602600000000, -0.0046845200000000, 0.0004900600000000 ] - [ -0.0000250300000000, -0.0008414100000000, 0.0007390100000000 ] - [ 0.0009534800000000, -0.0007805600000000, 0.0008118700000000 ] - [ 0.0001701700000000, 0.0004178900000000, 0.0015325400000000 ] - [ 0.0001852200000000, 0.0004268500000000, 0.0015137400000000 ] - [ 0.0004227400000000, -0.0017810100000000, -0.0024864200000000 ] - [ -0.0005666300000000, -0.0017245800000000, -0.0024203700000000 ] - [ 0.0002213500000000, -0.0005272300000000, -0.0016941400000000 ] - [ 0.0002074000000000, -0.0005133500000000, -0.0017091500000000 ] - [ -0.0008330700000000, 0.0003063400000000, 0.0011383000000000 ] - [ -0.0010020000000000, 0.0014991300000000, 0.0015015900000000 ] - [ -0.0001669900000000, -0.0004079400000000, 0.0014517700000000 ] - [ -0.0001469000000000, -0.0003812800000000, 0.0014874000000000 ] - [ 0.0004408500000000, 0.0012480800000000, -0.0020897600000000 ] - [ 0.0006111600000000, 0.0024533900000000, -0.0017304300000000 ] - [ -0.0002245000000000, 0.0005368100000000, -0.0017760600000000 ] - [ -0.0002461600000000, 0.0005596200000000, -0.0017368300000000 ] - [ -0.0003072900000000, -0.0002554700000000, -0.0016756800000000 ] - [ -0.0002813700000000, -0.0004218800000000, -0.0017046700000000 ] - [ 0.0000082300000000, 0.0003180800000000, -0.0004099600000000 ] - [ -0.0000636600000000, -0.0004174100000000, -0.0016021600000000 ] - [ -0.0003951000000000, 0.0012613800000000, 0.0028137800000000 ] - [ -0.0003270200000000, 0.0005254400000000, 0.0016220500000000 ] - [ -0.0000842900000000, 0.0006881800000000, 0.0015486300000000 ] - [ -0.0001100700000000, 0.0005205900000000, 0.0015201400000000 ] - [ 0.0002345500000000, 0.0002957300000000, -0.0015814000000000 ] - [ 0.0002345700000000, 0.0004518300000000, -0.0016734700000000 ] - [ 0.0003621000000000, -0.0005887500000000, -0.0019829600000000 ] - [ 0.0002118600000000, 0.0003505400000000, -0.0015733300000000 ] - [ 0.0000284800000000, -0.0015342800000000, 0.0012327900000000 ] - [ 0.0001802400000000, -0.0005902100000000, 0.0016506400000000 ] - [ 0.0001579200000000, -0.0006459400000000, 0.0016452500000000 ] - [ 0.0001582100000000, -0.0004904500000000, 0.0015518000000000 ] - [ -0.0000381200000000, 0.0009879400000000, 0.0007249800000000 ] - [ 0.0000473000000000, 0.0000801200000000, -0.0005592700000000 ] - [ -0.0001863500000000, -0.0000588700000000, -0.0010394100000000 ] - [ 0.0000150200000000, -0.0000292500000000, -0.0006502700000000 ] - [ 0.0001849200000000, -0.0000583700000000, 0.0001883800000000 ] - [ -0.0000142800000000, -0.0000304000000000, 0.0005762400000000 ] - [ 0.0000299400000000, 0.0010113100000000, 0.0019499900000000 ] - [ -0.0000473000000000, 0.0000800100000000, 0.0006657600000000 ] - [ -0.0039635000000000, 0.0009493400000000, 0.0034324200000000 ] - [ 0.0059645600000000, 0.0003384800000000, 0.0036430500000000 ] - [ -0.0000282800000000, -0.0000230900000000, 0.0007510100000000 ] - [ 0.0000085000000000, -0.0000205600000000, 0.0007435700000000 ] - [ 0.0039561200000000, 0.0009455700000000, 0.0022039700000000 ] - [ -0.0059288300000000, 0.0003653500000000, 0.0023833500000000 ] - [ 0.0000286700000000, -0.0000209000000000, -0.0004743500000000 ] - [ -0.0000087500000000, -0.0000181900000000, -0.0004817000000000 ] - [ -0.0010006300000000, -0.0429172500000000, -0.0007983300000000 ] - [ -0.0009840000000000, -0.0014655800000000, -0.0003926100000000 ] - [ -0.0009844600000000, -0.0000225200000000, 0.0002224200000000 ] - [ -0.0009835000000000, 0.0000150100000000, 0.0002089500000000 ] - [ 0.0009689100000000, 0.0107779600000000, 0.0002965700000000 ] - [ 0.0009858400000000, 0.0014860200000000, -0.0003400700000000 ] - [ 0.0009836100000000, 0.0000386600000000, 0.0001449200000000 ] - [ 0.0009844100000000, -0.0000009200000000, 0.0001696400000000 ] - [ 0.0009213000000000, 0.0004392300000000, 0.0002209200000000 ] - [ 0.0009689100000000, 0.0007943600000000, 0.0001685500000000 ] - [ 0.0010476400000000, 0.0004395300000000, 0.0002184100000000 ] - [ 0.0010012300000000, 0.0007963400000000, 0.0001623400000000 ] - [ -0.0014610800000000, -0.0006841000000000, 0.0004608400000000 ] - [ -0.0007953200000000, -0.0006834800000000, 0.0007924600000000 ] - [ -0.0004990700000000, -0.0006877500000000, 0.0004644600000000 ] - [ -0.0011759100000000, -0.0006879400000000, 0.0007997000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0021363600000000, 0.0048555000000000, 0.0005005900000000 ] - [ -0.0026701000000000, 0.0053287900000000, -0.0002384200000000 ] - [ -0.0027814400000000, 0.0044957900000000, 0.0005314400000000 ] - [ -0.0014367700000000, 0.0041231500000000, -0.0004298300000000 ] - [ -0.0021616600000000, -0.0048616400000000, -0.0005693800000000 ] - [ -0.0035179400000000, -0.0052362800000000, -0.0015385900000000 ] - [ -0.0028081000000000, -0.0045013800000000, -0.0006033800000000 ] - [ -0.0022800600000000, -0.0040340700000000, -0.0013346600000000 ] - [ 0.0028976900000000, -0.0041817600000000, 0.0002619900000000 ] - [ 0.0020683900000000, -0.0045899900000000, 0.0004529900000000 ] - [ 0.0011847900000000, -0.0057910100000000, -0.0006382000000000 ] - [ 0.0028398000000000, -0.0047934800000000, 0.0005006600000000 ] - [ 0.0037661600000000, 0.0035633900000000, -0.0017445700000000 ] - [ 0.0021036400000000, 0.0045636300000000, -0.0006003300000000 ] - [ 0.0020518600000000, 0.0051713100000000, -0.0008413100000000 ] - [ 0.0028758900000000, 0.0047663300000000, -0.0006506500000000 ] - [ 0.0025629000000000, -0.0073799200000000, 0.0020899700000000 ] - [ 0.0025565700000000, -0.0047151400000000, -0.0000887100000000 ] - [ 0.0026687300000000, -0.0046028400000000, -0.0010783900000000 ] - [ 0.0026280700000000, -0.0046213500000000, -0.0009177000000000 ] - [ 0.0023834200000000, 0.0019583000000000, 0.0032196000000000 ] - [ 0.0023834100000000, 0.0046423000000000, 0.0010131700000000 ] - [ 0.0022766600000000, 0.0047538400000000, 0.0000243300000000 ] - [ 0.0023219600000000, 0.0047343800000000, 0.0001878000000000 ] - [ -0.0035543200000000, 0.0032214200000000, 0.0018849300000000 ] - [ -0.0019495800000000, 0.0045784700000000, 0.0004950000000000 ] - [ -0.0026642000000000, 0.0046228000000000, -0.0010785500000000 ] - [ -0.0026236500000000, 0.0046379800000000, -0.0009228300000000 ] - [ -0.0013857300000000, -0.0061374000000000, 0.0030124100000000 ] - [ -0.0029947500000000, -0.0047799100000000, 0.0015991000000000 ] - [ -0.0022842200000000, -0.0047332500000000, 0.0000268600000000 ] - [ -0.0023229600000000, -0.0047187500000000, 0.0001806400000000 ] - [ 0.0002123100000000, 0.0008200800000000, 0.0027161500000000 ] - [ 0.0005773500000000, -0.0000241600000000, 0.0024790800000000 ] - [ 0.0001626100000000, 0.0002799400000000, 0.0009668200000000 ] - [ 0.0000230000000000, 0.0003357900000000, 0.0009700100000000 ] - [ 0.0001810200000000, -0.0001096200000000, -0.0004885900000000 ] - [ -0.0001811500000000, -0.0009547900000000, -0.0007297300000000 ] - [ 0.0002320200000000, -0.0006547500000000, -0.0022499200000000 ] - [ 0.0003708100000000, -0.0005964100000000, -0.0022441200000000 ] - [ -0.0007944200000000, -0.0008642200000000, 0.0028104700000000 ] - [ -0.0039372300000000, -0.0011363700000000, 0.0071962200000000 ] - [ 0.0000307100000000, -0.0002504800000000, 0.0007716800000000 ] - [ -0.0001070800000000, -0.0002201700000000, 0.0007497700000000 ] - [ 0.0004016500000000, 0.0000638200000000, -0.0003950200000000 ] - [ 0.0037231500000000, -0.0001640800000000, 0.0041051000000000 ] - [ -0.0004233300000000, 0.0006839700000000, -0.0024442400000000 ] - [ -0.0002887000000000, 0.0007116700000000, -0.0024647800000000 ] - [ -0.0002974200000000, -0.0004681900000000, -0.0026959000000000 ] - [ -0.0004351900000000, -0.0004998800000000, -0.0021271000000000 ] - [ 0.0031701300000000, -0.0001708900000000, 0.0066237700000000 ] - [ 0.0002797900000000, -0.0004865300000000, -0.0012747300000000 ] - [ -0.0037761500000000, 0.0008815100000000, 0.0103191900000000 ] - [ -0.0006739100000000, 0.0004452200000000, 0.0019411500000000 ] - [ -0.0000963600000000, 0.0004628600000000, 0.0005196300000000 ] - [ 0.0000409500000000, 0.0004311400000000, 0.0010853300000000 ] - [ 0.0003078200000000, 0.0007924800000000, -0.0024565200000000 ] - [ 0.0002706900000000, 0.0005838100000000, -0.0020325400000000 ] - [ 0.0005116300000000, -0.0009139800000000, -0.0010626100000000 ] - [ 0.0001562900000000, 0.0002863400000000, -0.0011944500000000 ] - [ -0.0001196000000000, -0.0018589600000000, 0.0021603700000000 ] - [ 0.0002391900000000, -0.0006452000000000, 0.0020220600000000 ] - [ 0.0000868400000000, -0.0001398600000000, 0.0007583800000000 ] - [ 0.0001242400000000, -0.0003474500000000, 0.0011800200000000 ] - [ 0.0011119100000000, 0.0048866500000000, 0.0029717600000000 ] - [ 0.0001356500000000, 0.0002694700000000, -0.0008483800000000 ] - [ 0.0004451300000000, -0.0005711200000000, 0.0006538100000000 ] - [ -0.0000675900000000, -0.0000599400000000, -0.0001438700000000 ] - [ -0.0004494200000000, -0.0005766000000000, 0.0018852900000000 ] - [ 0.0000678100000000, -0.0000616100000000, 0.0010825200000000 ] - [ -0.0011102600000000, 0.0048561800000000, 0.0041748400000000 ] - [ -0.0001360500000000, 0.0002678200000000, 0.0003840600000000 ] - [ 0.0007630200000000, 0.0003046200000000, -0.0017720100000000 ] - [ 0.0001454100000000, 0.0034281400000000, -0.0040514000000000 ] - [ -0.0000567300000000, -0.0000140300000000, 0.0015424100000000 ] - [ 0.0000034600000000, -0.0001412100000000, 0.0015756100000000 ] - [ -0.0007482200000000, 0.0003065100000000, -0.0029834600000000 ] - [ -0.0001646300000000, 0.0034280700000000, -0.0052623400000000 ] - [ 0.0000554600000000, -0.0000124000000000, 0.0003143600000000 ] - [ -0.0000018800000000, -0.0001398000000000, 0.0003477600000000 ] - [ -0.0009474700000000, -0.0008032100000000, -0.0363459700000000 ] - [ -0.0009852700000000, -0.0003928600000000, -0.0017031100000000 ] - [ -0.0009847400000000, 0.0002225000000000, 0.0019465400000000 ] - [ -0.0009851900000000, 0.0002092400000000, 0.0011289000000000 ] - [ 0.0009868900000000, -0.0002963400000000, -0.0033225600000000 ] - [ 0.0009844600000000, 0.0003400300000000, -0.0013337800000000 ] - [ 0.0009844500000000, -0.0001450200000000, 0.0016854600000000 ] - [ 0.0009854900000000, -0.0001698600000000, 0.0010185000000000 ] - [ 0.0001539600000000, 0.0002197100000000, 0.0000158600000000 ] - [ 0.0020400800000000, 0.0001642300000000, 0.0005267800000000 ] - [ 0.0018134100000000, 0.0002198800000000, 0.0000217600000000 ] - [ -0.0000637700000000, 0.0001664500000000, 0.0005325600000000 ] - [ -0.0039245000000000, -0.0007966900000000, 0.0019366900000000 ] - [ 0.0007379600000000, -0.0004609900000000, 0.0019309100000000 ] - [ 0.0019411700000000, -0.0007955100000000, 0.0019318800000000 ] - [ -0.0026997800000000, -0.0004641900000000, 0.0019376600000000 ]