# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d342555e-291b-4c4a-8afa-18dd5d9a5008/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 Na2ZnSiO4 / Pna2_1 (33) / materials id 17709](https://mdr.nims.go.jp/datasets/46870376-1da4-4010-9b2b-d0d3ee642255) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.877693170000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.261008230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.087209390000000 ] # c points: - symbol: O # 1 coordinates: [ 0.447219160000000, 0.265814680000000, 0.970664160000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.552780840000000, 0.734185320000000, 0.470664160000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.947219160000000, 0.234185320000000, 0.970664160000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.052780840000000, 0.765814680000000, 0.470664160000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.329756380000000, 0.718327920000000, 0.303753390000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.670243620000000, 0.281672080000000, 0.803753390000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.829756380000000, 0.781672080000000, 0.303753390000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.170243620000000, 0.218327920000000, 0.803753390000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.609202550000000, 0.888709400000000, 0.023468400000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.390797450000000, 0.111290600000000, 0.523468400000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.109202550000000, 0.611290600000000, 0.023468400000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.146061770000000, 0.162515300000000, 0.188090220000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.353938230000000, 0.662515300000000, 0.688090220000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.646061770000000, 0.337484700000000, 0.188090220000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.853938230000000, 0.837484700000000, 0.688090220000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.890797450000000, 0.388709400000000, 0.523468400000000 ] mass: 15.999400 - symbol: Na # 17 coordinates: [ 0.590731670000000, 0.249481370000000, 0.498345550000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.657711630000000, 0.712255650000000, 0.745078030000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.842288370000000, 0.212255650000000, 0.245078030000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.157711630000000, 0.787744350000000, 0.745078030000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.409268330000000, 0.750518630000000, 0.998345550000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.090731670000000, 0.250518630000000, 0.498345550000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.909268330000000, 0.749481370000000, 0.998345550000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.342288370000000, 0.287744350000000, 0.245078030000000 ] mass: 22.989769 - symbol: Si # 25 coordinates: [ 0.594502880000000, 0.198679840000000, 0.996116210000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.094502880000000, 0.301320160000000, 0.996116210000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.405497120000000, 0.801320160000000, 0.496116210000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.905497120000000, 0.698679840000000, 0.496116210000000 ] mass: 28.085500 - symbol: Zn # 29 coordinates: [ 0.656301930000000, 0.702895650000000, 0.247484070000000 ] mass: 65.380000 - symbol: Zn # 30 coordinates: [ 0.343698070000000, 0.297104350000000, 0.747484070000000 ] mass: 65.380000 - symbol: Zn # 31 coordinates: [ 0.156301930000000, 0.797104350000000, 0.247484070000000 ] mass: 65.380000 - symbol: Zn # 32 coordinates: [ 0.843698070000000, 0.202895650000000, 0.747484070000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.091931256413624, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.190077634605791, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141099259944400 ] # c*unit_cell: lattice: - [ 10.877693170000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.261008230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.087209390000000 ] # c points: - symbol: O # 1 coordinates: [ 0.447219160000000, 0.265814680000000, 0.970664160000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.552780840000000, 0.734185320000000, 0.470664160000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.947219160000000, 0.234185320000000, 0.970664160000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.052780840000000, 0.765814680000000, 0.470664160000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.329756380000000, 0.718327920000000, 0.303753390000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.670243620000000, 0.281672080000000, 0.803753390000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.829756380000000, 0.781672080000000, 0.303753390000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.170243620000000, 0.218327920000000, 0.803753390000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.609202550000000, 0.888709400000000, 0.023468400000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.390797450000000, 0.111290600000000, 0.523468400000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.109202550000000, 0.611290600000000, 0.023468400000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.146061770000000, 0.162515300000000, 0.188090220000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.353938230000000, 0.662515300000000, 0.688090220000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.646061770000000, 0.337484700000000, 0.188090220000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.853938230000000, 0.837484700000000, 0.688090220000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.890797450000000, 0.388709400000000, 0.523468400000000 ] mass: 15.999400 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.590731670000000, 0.249481370000000, 0.498345550000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.657711630000000, 0.712255650000000, 0.745078030000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.842288370000000, 0.212255650000000, 0.245078030000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.157711630000000, 0.787744350000000, 0.745078030000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.409268330000000, 0.750518630000000, 0.998345550000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.090731670000000, 0.250518630000000, 0.498345550000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.909268330000000, 0.749481370000000, 0.998345550000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.342288370000000, 0.287744350000000, 0.245078030000000 ] mass: 22.989769 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.594502880000000, 0.198679840000000, 0.996116210000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.094502880000000, 0.301320160000000, 0.996116210000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.405497120000000, 0.801320160000000, 0.496116210000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.905497120000000, 0.698679840000000, 0.496116210000000 ] mass: 28.085500 reduced_to: 28 - symbol: Zn # 29 coordinates: [ 0.656301930000000, 0.702895650000000, 0.247484070000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.343698070000000, 0.297104350000000, 0.747484070000000 ] mass: 65.380000 reduced_to: 30 - symbol: Zn # 31 coordinates: [ 0.156301930000000, 0.797104350000000, 0.247484070000000 ] mass: 65.380000 reduced_to: 31 - symbol: Zn # 32 coordinates: [ 0.843698070000000, 0.202895650000000, 0.747484070000000 ] mass: 65.380000 reduced_to: 32supercell: lattice: - [ 10.877693170000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.522016460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.174418780000000 ] # c points: - symbol: O # 1 coordinates: [ 0.447219160000000, 0.132907340000000, 0.485332080000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.447219160000000, 0.632907340000000, 0.485332080000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.447219160000000, 0.132907340000000, 0.985332080000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.447219160000000, 0.632907340000000, 0.985332080000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.552780840000000, 0.367092660000000, 0.235332080000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.552780840000000, 0.867092660000000, 0.235332080000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.552780840000000, 0.367092660000000, 0.735332080000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.552780840000000, 0.867092660000000, 0.735332080000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.947219160000000, 0.117092660000000, 0.485332080000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.947219160000000, 0.617092660000000, 0.485332080000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.947219160000000, 0.117092660000000, 0.985332080000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.947219160000000, 0.617092660000000, 0.985332080000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.052780840000000, 0.382907340000000, 0.235332080000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.052780840000000, 0.882907340000000, 0.235332080000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.052780840000000, 0.382907340000000, 0.735332080000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.052780840000000, 0.882907340000000, 0.735332080000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.329756380000000, 0.359163960000000, 0.151876695000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.329756380000000, 0.859163960000000, 0.151876695000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.329756380000000, 0.359163960000000, 0.651876695000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.329756380000000, 0.859163960000000, 0.651876695000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.670243620000000, 0.140836040000000, 0.401876695000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.670243620000000, 0.640836040000000, 0.401876695000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.670243620000000, 0.140836040000000, 0.901876695000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.670243620000000, 0.640836040000000, 0.901876695000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.829756380000000, 0.390836040000000, 0.151876695000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.829756380000000, 0.890836040000000, 0.151876695000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.829756380000000, 0.390836040000000, 0.651876695000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.829756380000000, 0.890836040000000, 0.651876695000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.170243620000000, 0.109163960000000, 0.401876695000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.170243620000000, 0.609163960000000, 0.401876695000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.170243620000000, 0.109163960000000, 0.901876695000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.170243620000000, 0.609163960000000, 0.901876695000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.609202550000000, 0.444354700000000, 0.011734200000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.609202550000000, 0.944354700000000, 0.011734200000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.609202550000000, 0.444354700000000, 0.511734200000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.609202550000000, 0.944354700000000, 0.511734200000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.390797450000000, 0.055645300000000, 0.261734200000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.390797450000000, 0.555645300000000, 0.261734200000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.390797450000000, 0.055645300000000, 0.761734200000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.390797450000000, 0.555645300000000, 0.761734200000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.109202550000000, 0.305645300000000, 0.011734200000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.109202550000000, 0.805645300000000, 0.011734200000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.109202550000000, 0.305645300000000, 0.511734200000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.109202550000000, 0.805645300000000, 0.511734200000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.146061770000000, 0.081257650000000, 0.094045110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.146061770000000, 0.581257650000000, 0.094045110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.146061770000000, 0.081257650000000, 0.594045110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.146061770000000, 0.581257650000000, 0.594045110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.353938230000000, 0.331257650000000, 0.344045110000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.353938230000000, 0.831257650000000, 0.344045110000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.353938230000000, 0.331257650000000, 0.844045110000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.353938230000000, 0.831257650000000, 0.844045110000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.646061770000000, 0.168742350000000, 0.094045110000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.646061770000000, 0.668742350000000, 0.094045110000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.646061770000000, 0.168742350000000, 0.594045110000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.646061770000000, 0.668742350000000, 0.594045110000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.853938230000000, 0.418742350000000, 0.344045110000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.853938230000000, 0.918742350000000, 0.344045110000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.853938230000000, 0.418742350000000, 0.844045110000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.853938230000000, 0.918742350000000, 0.844045110000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.890797450000000, 0.194354700000000, 0.261734200000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.890797450000000, 0.694354700000000, 0.261734200000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.890797450000000, 0.194354700000000, 0.761734200000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.890797450000000, 0.694354700000000, 0.761734200000000 ] mass: 15.999400 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.590731670000000, 0.124740685000000, 0.249172775000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.590731670000000, 0.624740685000000, 0.249172775000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.590731670000000, 0.124740685000000, 0.749172775000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.590731670000000, 0.624740685000000, 0.749172775000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.657711630000000, 0.356127825000000, 0.372539015000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.657711630000000, 0.856127825000000, 0.372539015000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.657711630000000, 0.356127825000000, 0.872539015000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.657711630000000, 0.856127825000000, 0.872539015000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.842288370000000, 0.106127825000000, 0.122539015000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.842288370000000, 0.606127825000000, 0.122539015000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.842288370000000, 0.106127825000000, 0.622539015000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.842288370000000, 0.606127825000000, 0.622539015000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.157711630000000, 0.393872175000000, 0.372539015000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 78 coordinates: [ 0.157711630000000, 0.893872175000000, 0.372539015000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 79 coordinates: [ 0.157711630000000, 0.393872175000000, 0.872539015000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 80 coordinates: [ 0.157711630000000, 0.893872175000000, 0.872539015000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 81 coordinates: [ 0.409268330000000, 0.375259315000000, 0.499172775000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.409268330000000, 0.875259315000000, 0.499172775000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.409268330000000, 0.375259315000000, 0.999172775000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.409268330000000, 0.875259315000000, 0.999172775000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.090731670000000, 0.125259315000000, 0.249172775000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 86 coordinates: [ 0.090731670000000, 0.625259315000000, 0.249172775000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 87 coordinates: [ 0.090731670000000, 0.125259315000000, 0.749172775000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 88 coordinates: [ 0.090731670000000, 0.625259315000000, 0.749172775000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 89 coordinates: [ 0.909268330000000, 0.374740685000000, 0.499172775000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.909268330000000, 0.874740685000000, 0.499172775000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.909268330000000, 0.374740685000000, 0.999172775000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.909268330000000, 0.874740685000000, 0.999172775000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.342288370000000, 0.143872175000000, 0.122539015000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 94 coordinates: [ 0.342288370000000, 0.643872175000000, 0.122539015000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 95 coordinates: [ 0.342288370000000, 0.143872175000000, 0.622539015000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 96 coordinates: [ 0.342288370000000, 0.643872175000000, 0.622539015000000 ] mass: 22.989769 reduced_to: 93 - symbol: Si # 97 coordinates: [ 0.594502880000000, 0.099339920000000, 0.498058105000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 98 coordinates: [ 0.594502880000000, 0.599339920000000, 0.498058105000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 99 coordinates: [ 0.594502880000000, 0.099339920000000, 0.998058105000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.594502880000000, 0.599339920000000, 0.998058105000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.094502880000000, 0.150660080000000, 0.498058105000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 102 coordinates: [ 0.094502880000000, 0.650660080000000, 0.498058105000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 103 coordinates: [ 0.094502880000000, 0.150660080000000, 0.998058105000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 104 coordinates: [ 0.094502880000000, 0.650660080000000, 0.998058105000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 105 coordinates: [ 0.405497120000000, 0.400660080000000, 0.248058105000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 106 coordinates: [ 0.405497120000000, 0.900660080000000, 0.248058105000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 107 coordinates: [ 0.405497120000000, 0.400660080000000, 0.748058105000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 108 coordinates: [ 0.405497120000000, 0.900660080000000, 0.748058105000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 109 coordinates: [ 0.905497120000000, 0.349339920000000, 0.248058105000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 110 coordinates: [ 0.905497120000000, 0.849339920000000, 0.248058105000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 111 coordinates: [ 0.905497120000000, 0.349339920000000, 0.748058105000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 112 coordinates: [ 0.905497120000000, 0.849339920000000, 0.748058105000000 ] mass: 28.085500 reduced_to: 109 - symbol: Zn # 113 coordinates: [ 0.656301930000000, 0.351447825000000, 0.123742035000000 ] mass: 65.380000 reduced_to: 113 - symbol: Zn # 114 coordinates: [ 0.656301930000000, 0.851447825000000, 0.123742035000000 ] mass: 65.380000 reduced_to: 113 - symbol: Zn # 115 coordinates: [ 0.656301930000000, 0.351447825000000, 0.623742035000000 ] mass: 65.380000 reduced_to: 113 - symbol: Zn # 116 coordinates: [ 0.656301930000000, 0.851447825000000, 0.623742035000000 ] mass: 65.380000 reduced_to: 113 - symbol: Zn # 117 coordinates: [ 0.343698070000000, 0.148552175000000, 0.373742035000000 ] mass: 65.380000 reduced_to: 117 - symbol: Zn # 118 coordinates: [ 0.343698070000000, 0.648552175000000, 0.373742035000000 ] mass: 65.380000 reduced_to: 117 - symbol: Zn # 119 coordinates: [ 0.343698070000000, 0.148552175000000, 0.873742035000000 ] mass: 65.380000 reduced_to: 117 - symbol: Zn # 120 coordinates: [ 0.343698070000000, 0.648552175000000, 0.873742035000000 ] mass: 65.380000 reduced_to: 117 - symbol: Zn # 121 coordinates: [ 0.156301930000000, 0.398552175000000, 0.123742035000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 122 coordinates: [ 0.156301930000000, 0.898552175000000, 0.123742035000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 123 coordinates: [ 0.156301930000000, 0.398552175000000, 0.623742035000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 124 coordinates: [ 0.156301930000000, 0.898552175000000, 0.623742035000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 125 coordinates: [ 0.843698070000000, 0.101447825000000, 0.373742035000000 ] mass: 65.380000 reduced_to: 125 - symbol: Zn # 126 coordinates: [ 0.843698070000000, 0.601447825000000, 0.373742035000000 ] mass: 65.380000 reduced_to: 125 - symbol: Zn # 127 coordinates: [ 0.843698070000000, 0.101447825000000, 0.873742035000000 ] mass: 65.380000 reduced_to: 125 - symbol: Zn # 128 coordinates: [ 0.843698070000000, 0.601447825000000, 0.873742035000000 ] mass: 65.380000 reduced_to: 125displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.3148108500000000, 0.0614936900000000, -0.0603106800000000 ] - [ -0.0022798100000000, -0.0000763900000000, -0.0009202300000000 ] - [ -0.0005317200000000, -0.0001679900000000, 0.0003388800000000 ] - [ -0.0003074900000000, -0.0001884300000000, 0.0002745600000000 ] - [ -0.0026223000000000, 0.0005068800000000, 0.0005276500000000 ] - [ -0.0022529100000000, 0.0006848800000000, -0.0001543100000000 ] - [ -0.0026197200000000, 0.0014091200000000, 0.0015033100000000 ] - [ -0.0022468400000000, -0.0001063900000000, 0.0016830500000000 ] - [ 0.0081697400000000, 0.0005121800000000, -0.0000382200000000 ] - [ 0.0014955300000000, 0.0003374000000000, 0.0001262800000000 ] - [ 0.0006326500000000, 0.0002569600000000, 0.0004071700000000 ] - [ 0.0004384000000000, 0.0002613300000000, 0.0003372400000000 ] - [ 0.0016990200000000, -0.0000196700000000, 0.0001891700000000 ] - [ 0.0016734300000000, 0.0002332900000000, -0.0000259100000000 ] - [ 0.0016722700000000, -0.0001843400000000, -0.0004678200000000 ] - [ 0.0016941400000000, 0.0002366500000000, -0.0004261900000000 ] - [ -0.0004017000000000, -0.0002895800000000, 0.0011348100000000 ] - [ -0.0001534700000000, 0.0011373200000000, 0.0003373100000000 ] - [ -0.0015809000000000, -0.0019491700000000, -0.0036606000000000 ] - [ -0.0017244000000000, 0.0011934300000000, -0.0025217600000000 ] - [ 0.0275166900000000, -0.0013248300000000, -0.0142552100000000 ] - [ 0.0003785600000000, -0.0003240800000000, -0.0017018500000000 ] - [ 0.0001874300000000, -0.0001857600000000, 0.0000291700000000 ] - [ 0.0002500200000000, -0.0001665600000000, -0.0002854700000000 ] - [ -0.0005091100000000, 0.0002213100000000, -0.0011168400000000 ] - [ -0.0003587800000000, -0.0002693900000000, -0.0012910700000000 ] - [ 0.0018653200000000, 0.0010227800000000, 0.0005866800000000 ] - [ 0.0021421500000000, -0.0010228900000000, 0.0012680900000000 ] - [ 0.0157762200000000, 0.0000217800000000, -0.0002343800000000 ] - [ 0.0010819000000000, -0.0001070100000000, -0.0010931300000000 ] - [ 0.0005906500000000, 0.0000778700000000, -0.0006498100000000 ] - [ 0.0005360900000000, 0.0000844200000000, -0.0006051200000000 ] - [ -0.0001453400000000, -0.0001020200000000, 0.0000715100000000 ] - [ -0.0001940200000000, -0.0001384000000000, 0.0000628100000000 ] - [ -0.0012804300000000, 0.0025033000000000, -0.0010881900000000 ] - [ 0.0103399500000000, -0.0178492900000000, 0.0049357300000000 ] - [ -0.0016359900000000, 0.0034213300000000, 0.0057650200000000 ] - [ -0.0010145700000000, -0.0016240600000000, 0.0006698800000000 ] - [ -0.0014923700000000, 0.0005323000000000, -0.0009547000000000 ] - [ -0.0010102700000000, -0.0001311400000000, -0.0005171200000000 ] - [ 0.0004483600000000, 0.0001553600000000, 0.0000968300000000 ] - [ 0.0003873300000000, 0.0002085600000000, 0.0000868100000000 ] - [ 0.0028163800000000, -0.0017863600000000, -0.0017891100000000 ] - [ 0.0010547000000000, 0.0011304900000000, -0.0004102100000000 ] - [ 0.0001788500000000, 0.0000661000000000, 0.0007732400000000 ] - [ -0.0000171300000000, -0.0000425400000000, 0.0004716000000000 ] - [ 0.0039239100000000, 0.0011085200000000, -0.0024092200000000 ] - [ 0.0000135500000000, -0.0001672600000000, -0.0001391000000000 ] - [ -0.0008561100000000, -0.0084366200000000, 0.0080489200000000 ] - [ -0.0005414000000000, 0.0021312300000000, 0.0006443600000000 ] - [ -0.0002981700000000, -0.0000008100000000, -0.0000767900000000 ] - [ -0.0002218500000000, 0.0001452000000000, 0.0000755900000000 ] - [ -0.0008370000000000, -0.0000136700000000, 0.0001686900000000 ] - [ -0.0006432000000000, -0.0001263900000000, 0.0003082600000000 ] - [ 0.0188433600000000, 0.0044464000000000, 0.0167769700000000 ] - [ -0.0009271400000000, -0.0016504100000000, 0.0001177500000000 ] - [ 0.0014354900000000, 0.0005332900000000, -0.0004727300000000 ] - [ 0.0029238000000000, -0.0020992000000000, -0.0017171200000000 ] - [ 0.0007577800000000, 0.0000923600000000, 0.0007107400000000 ] - [ 0.0008472200000000, -0.0001628500000000, 0.0007470200000000 ] - [ 0.0025408800000000, 0.0013795700000000, -0.0020724800000000 ] - [ 0.0004403100000000, -0.0003570600000000, -0.0007619200000000 ] - [ 0.0011498700000000, 0.0001192700000000, 0.0006476600000000 ] - [ 0.0004667700000000, -0.0003438000000000, 0.0003335300000000 ] - [ 0.0024721300000000, -0.0002802300000000, 0.0021538000000000 ] - [ 0.0008154900000000, -0.0002144900000000, 0.0003375200000000 ] - [ 0.0014063800000000, -0.0000735400000000, -0.0022263800000000 ] - [ 0.0005326200000000, -0.0002507700000000, -0.0004033000000000 ] - [ 0.0002783400000000, -0.0027892700000000, 0.0016435800000000 ] - [ 0.0001561300000000, 0.0014747200000000, 0.0019548000000000 ] - [ -0.0001693500000000, -0.0004321600000000, -0.0004280500000000 ] - [ -0.0001815100000000, -0.0002373700000000, -0.0003792600000000 ] - [ 0.0001072600000000, -0.0002713400000000, 0.0004072100000000 ] - [ 0.0002125500000000, -0.0002942200000000, 0.0001064800000000 ] - [ -0.0027429000000000, -0.0000159300000000, -0.0005787900000000 ] - [ -0.0003880800000000, -0.0002944400000000, 0.0000540100000000 ] - [ -0.0015162500000000, 0.0016984400000000, -0.0003461100000000 ] - [ -0.0014853800000000, -0.0014355000000000, -0.0005905900000000 ] - [ -0.0003864700000000, 0.0003500000000000, 0.0000461200000000 ] - [ -0.0003608300000000, 0.0002736400000000, 0.0000418200000000 ] - [ 0.0037134400000000, 0.0025481400000000, 0.0009542800000000 ] - [ 0.0039978300000000, -0.0023112000000000, 0.0007653400000000 ] - [ -0.0000577900000000, 0.0003179300000000, -0.0002512600000000 ] - [ -0.0000693300000000, 0.0002481500000000, -0.0002483800000000 ] - [ -0.0013317200000000, 0.0003063500000000, -0.0013756100000000 ] - [ -0.0002528000000000, 0.0003318800000000, -0.0000412100000000 ] - [ -0.0004057700000000, 0.0003398600000000, 0.0007858200000000 ] - [ -0.0000522600000000, 0.0003008800000000, 0.0002163300000000 ] - [ -0.0019387300000000, -0.0006711600000000, 0.0001938200000000 ] - [ -0.0022175900000000, -0.0000052500000000, 0.0001331500000000 ] - [ -0.0003940300000000, -0.0003092000000000, -0.0000525400000000 ] - [ -0.0003995800000000, -0.0002723700000000, -0.0000464100000000 ] - [ 0.0003064600000000, 0.0003991100000000, -0.0009303800000000 ] - [ 0.0002794700000000, 0.0003480200000000, -0.0003066700000000 ] - [ 0.0086137400000000, -0.0003156200000000, -0.0071345400000000 ] - [ 0.0007840700000000, 0.0003886400000000, 0.0001405600000000 ] - [ 0.2130283200000000, -0.0391012700000000, 0.0235726500000000 ] - [ 0.0026343300000000, -0.0004363500000000, 0.0022671300000000 ] - [ 0.0010198900000000, 0.0004139700000000, -0.0000340700000000 ] - [ 0.0006298600000000, 0.0003321300000000, 0.0001052300000000 ] - [ -0.0107413400000000, 0.0018445900000000, 0.0069683200000000 ] - [ -0.0015071000000000, -0.0008148300000000, 0.0007672200000000 ] - [ -0.0006941000000000, -0.0002212600000000, 0.0000137700000000 ] - [ -0.0004220600000000, -0.0003239300000000, 0.0001410800000000 ] - [ 0.0040703800000000, 0.0017281900000000, -0.0044879600000000 ] - [ 0.0024613700000000, -0.0047050100000000, -0.0007323200000000 ] - [ 0.0037573800000000, 0.0000337700000000, 0.0022573400000000 ] - [ 0.0033269800000000, -0.0007150400000000, 0.0015893300000000 ] - [ -0.0018777200000000, -0.0014511700000000, 0.0015932800000000 ] - [ -0.0021121700000000, 0.0008631700000000, 0.0027054500000000 ] - [ -0.0024859700000000, -0.0000590500000000, -0.0009651400000000 ] - [ -0.0024546600000000, 0.0007046800000000, -0.0011749400000000 ] - [ 0.0004273500000000, -0.0005379500000000, -0.0001087200000000 ] - [ 0.0003604400000000, -0.0002540000000000, -0.0000148000000000 ] - [ -0.0000721900000000, -0.0074213800000000, -0.0024922400000000 ] - [ -0.0008856400000000, 0.0033414800000000, -0.0053208800000000 ] - [ 0.0226451400000000, 0.0001864200000000, 0.0256192200000000 ] - [ 0.0006739100000000, 0.0001574400000000, 0.0012795000000000 ] - [ 0.0002917700000000, 0.0003870500000000, 0.0001379800000000 ] - [ 0.0002216400000000, 0.0003669900000000, -0.0000183200000000 ] - [ -0.0010271000000000, 0.0005152500000000, -0.0003485600000000 ] - [ -0.0009241600000000, 0.0001449200000000, -0.0002973700000000 ] - [ -0.0010610700000000, 0.0016838400000000, 0.0017896700000000 ] - [ -0.0011034900000000, -0.0018698000000000, 0.0016944200000000 ] - [ -0.0096974300000000, 0.0011634200000000, 0.0017041300000000 ] - [ -0.0006703500000000, -0.0003790900000000, 0.0001555400000000 ] - [ -0.0000768000000000, -0.0002769200000000, -0.0006680800000000 ] - [ 0.0000853000000000, -0.0004021700000000, -0.0003820400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.3010908300000000, -0.0583999400000000, 0.0595340700000000 ] - [ 0.0022853500000000, -0.0003074900000000, 0.0010146400000000 ] - [ 0.0005431500000000, -0.0002179000000000, -0.0002388700000000 ] - [ 0.0003185800000000, -0.0001960900000000, -0.0001731700000000 ] - [ 0.0025890100000000, -0.0001205200000000, -0.0004225300000000 ] - [ 0.0022148700000000, -0.0002923500000000, 0.0002579100000000 ] - [ 0.0025868500000000, -0.0010170900000000, -0.0014003700000000 ] - [ 0.0022187600000000, 0.0004926600000000, -0.0015792100000000 ] - [ -0.0081442500000000, -0.0001285400000000, 0.0001405200000000 ] - [ -0.0014737900000000, 0.0000495200000000, -0.0000283900000000 ] - [ -0.0006111500000000, 0.0001291600000000, -0.0003035400000000 ] - [ -0.0004207900000000, 0.0001253600000000, -0.0002349200000000 ] - [ -0.0017027600000000, -0.0003616600000000, -0.0000927900000000 ] - [ -0.0016757800000000, -0.0006187600000000, 0.0001202200000000 ] - [ -0.0016807600000000, -0.0001993700000000, 0.0005676700000000 ] - [ -0.0017070100000000, -0.0006254200000000, 0.0005283500000000 ] - [ -0.0005178000000000, 0.0004607500000000, -0.0026364000000000 ] - [ -0.0007615700000000, -0.0009537500000000, -0.0018390200000000 ] - [ 0.0006704800000000, 0.0021151000000000, 0.0021391700000000 ] - [ 0.0008101900000000, -0.0010128600000000, 0.0010080100000000 ] - [ -0.0261900700000000, 0.0011346600000000, 0.0125008500000000 ] - [ 0.0005374200000000, 0.0001483300000000, 0.0001893000000000 ] - [ 0.0007271200000000, 0.0000118500000000, -0.0015356900000000 ] - [ 0.0006678800000000, -0.0000072700000000, -0.0012245000000000 ] - [ -0.0004147600000000, -0.0003929500000000, -0.0003999200000000 ] - [ -0.0005637300000000, 0.0000967300000000, -0.0002290200000000 ] - [ -0.0027810100000000, -0.0011894600000000, -0.0020903900000000 ] - [ -0.0030616100000000, 0.0008421700000000, -0.0027772700000000 ] - [ -0.0149583800000000, 0.0001349700000000, -0.0013256100000000 ] - [ -0.0001519200000000, 0.0002815100000000, -0.0004241600000000 ] - [ 0.0003342000000000, 0.0000948300000000, -0.0008638500000000 ] - [ 0.0003928900000000, 0.0000927900000000, -0.0009037500000000 ] - [ 0.0003262800000000, -0.0000217500000000, -0.0004943900000000 ] - [ 0.0003756500000000, 0.0000116300000000, -0.0004863700000000 ] - [ 0.0014489000000000, -0.0026269100000000, 0.0006628600000000 ] - [ -0.0101246600000000, 0.0175352600000000, -0.0053222800000000 ] - [ 0.0014440900000000, -0.0032401700000000, -0.0061290900000000 ] - [ 0.0008233400000000, 0.0017472200000000, -0.0010879200000000 ] - [ 0.0013042400000000, -0.0004039100000000, 0.0005255100000000 ] - [ 0.0008191800000000, 0.0002594200000000, 0.0000996600000000 ] - [ -0.0002586700000000, -0.0000266200000000, -0.0005170500000000 ] - [ -0.0001990600000000, -0.0000810100000000, -0.0005089600000000 ] - [ -0.0026302100000000, 0.0019268000000000, 0.0013686600000000 ] - [ -0.0008655100000000, -0.0010097900000000, -0.0000180200000000 ] - [ -0.0009897900000000, 0.0001804700000000, -0.0005600000000000 ] - [ -0.0007970600000000, 0.0002932000000000, -0.0002598300000000 ] - [ -0.0047522900000000, -0.0008668400000000, 0.0026388700000000 ] - [ -0.0008267400000000, 0.0004168400000000, 0.0003481900000000 ] - [ 0.0016997800000000, 0.0086630600000000, -0.0078179100000000 ] - [ 0.0013611000000000, -0.0018659000000000, -0.0004342600000000 ] - [ 0.0011122900000000, 0.0002482200000000, 0.0002868500000000 ] - [ 0.0010383600000000, 0.0001052700000000, 0.0001340500000000 ] - [ 0.0000143000000000, -0.0002364200000000, 0.0000410200000000 ] - [ -0.0001801200000000, -0.0001237400000000, -0.0001005600000000 ] - [ -0.0193893300000000, -0.0046281900000000, -0.0162698000000000 ] - [ 0.0001044800000000, 0.0013933200000000, 0.0000888900000000 ] - [ -0.0006162800000000, -0.0007731500000000, 0.0006797000000000 ] - [ -0.0020960000000000, 0.0018366000000000, 0.0019176500000000 ] - [ 0.0000588500000000, -0.0003377300000000, -0.0004947400000000 ] - [ -0.0000282900000000, -0.0000869200000000, -0.0005359500000000 ] - [ -0.0027135100000000, -0.0014963400000000, 0.0016308300000000 ] - [ -0.0006272800000000, 0.0002276700000000, 0.0003431000000000 ] - [ -0.0013306400000000, -0.0002411700000000, -0.0010628600000000 ] - [ -0.0006531300000000, 0.0002148300000000, -0.0007507700000000 ] - [ -0.0019676700000000, -0.0003026100000000, -0.0020187900000000 ] - [ -0.0003319100000000, -0.0003684000000000, -0.0002024600000000 ] - [ -0.0009135100000000, -0.0005083600000000, 0.0023548500000000 ] - [ -0.0000507300000000, -0.0003312200000000, 0.0005354500000000 ] - [ -0.0007637900000000, 0.0021450600000000, -0.0015526100000000 ] - [ -0.0006489100000000, -0.0021017100000000, -0.0018655100000000 ] - [ -0.0003295600000000, -0.0002008500000000, 0.0005130800000000 ] - [ -0.0003189700000000, -0.0003959500000000, 0.0004657900000000 ] - [ 0.0003929300000000, -0.0003606200000000, -0.0003163800000000 ] - [ 0.0002885100000000, -0.0003400400000000, -0.0000216000000000 ] - [ 0.0032382100000000, -0.0006144100000000, 0.0006623600000000 ] - [ 0.0008874000000000, -0.0003389500000000, 0.0000328100000000 ] - [ 0.0010078400000000, -0.0010703300000000, 0.0004391100000000 ] - [ 0.0009807300000000, 0.0020694000000000, 0.0006840400000000 ] - [ -0.0001150000000000, 0.0002794600000000, 0.0000388300000000 ] - [ -0.0001403700000000, 0.0003572700000000, 0.0000441500000000 ] - [ -0.0042102200000000, -0.0019346400000000, -0.0008180800000000 ] - [ -0.0044904200000000, 0.0028576700000000, -0.0006315500000000 ] - [ -0.0004204100000000, 0.0002660900000000, 0.0003803200000000 ] - [ -0.0004092200000000, 0.0003335000000000, 0.0003771700000000 ] - [ 0.0018000400000000, 0.0002768500000000, 0.0015116400000000 ] - [ 0.0007306800000000, 0.0002512200000000, 0.0001736200000000 ] - [ 0.0008821500000000, 0.0002436200000000, -0.0006560600000000 ] - [ 0.0005283700000000, 0.0002815900000000, -0.0000855500000000 ] - [ 0.0014532700000000, 0.0000809300000000, -0.0000620400000000 ] - [ 0.0017345600000000, -0.0005745900000000, -0.0000020400000000 ] - [ -0.0000876600000000, -0.0002731400000000, 0.0001837800000000 ] - [ -0.0000798600000000, -0.0003099500000000, 0.0001788200000000 ] - [ 0.0001916800000000, 0.0002336500000000, 0.0010098700000000 ] - [ 0.0002200200000000, 0.0002829000000000, 0.0003906300000000 ] - [ -0.0081916700000000, 0.0009632400000000, 0.0075222500000000 ] - [ -0.0002854300000000, 0.0002418300000000, -0.0000523600000000 ] - [ -0.1989786400000000, 0.0361250200000000, -0.0204721900000000 ] - [ -0.0023564700000000, 0.0009459800000000, -0.0010716800000000 ] - [ -0.0007479100000000, 0.0000934200000000, 0.0012234000000000 ] - [ -0.0003639700000000, 0.0001712500000000, 0.0010808700000000 ] - [ 0.0110168500000000, -0.0023536200000000, -0.0057749000000000 ] - [ 0.0017586000000000, 0.0003139600000000, 0.0004322700000000 ] - [ 0.0009476700000000, -0.0002856700000000, 0.0011729600000000 ] - [ 0.0006776100000000, -0.0001797300000000, 0.0010499400000000 ] - [ -0.0043008100000000, -0.0022141000000000, 0.0056412800000000 ] - [ -0.0027128900000000, 0.0041486600000000, 0.0019198500000000 ] - [ -0.0040037600000000, -0.0005379000000000, -0.0010525700000000 ] - [ -0.0035814500000000, 0.0002015100000000, -0.0003863000000000 ] - [ 0.0016036200000000, 0.0019393800000000, -0.0003891200000000 ] - [ 0.0018399300000000, -0.0003473000000000, -0.0014969100000000 ] - [ 0.0022133800000000, 0.0005613300000000, 0.0021489000000000 ] - [ 0.0021880000000000, -0.0001966500000000, 0.0023627000000000 ] - [ -0.0007201000000000, -0.0001329300000000, 0.0003194100000000 ] - [ -0.0006534200000000, -0.0004154100000000, 0.0002238600000000 ] - [ -0.0002108000000000, 0.0067135400000000, 0.0027000900000000 ] - [ 0.0005885100000000, -0.0040047100000000, 0.0055251300000000 ] - [ -0.0229238000000000, 0.0006228900000000, -0.0268421700000000 ] - [ -0.0003742400000000, 0.0005080600000000, -0.0010595000000000 ] - [ 0.0000083600000000, 0.0002842000000000, 0.0000765000000000 ] - [ 0.0000784000000000, 0.0003007000000000, 0.0002309500000000 ] - [ 0.0007161700000000, 0.0001540500000000, 0.0005602900000000 ] - [ 0.0006120900000000, 0.0005252100000000, 0.0005086100000000 ] - [ 0.0007493900000000, -0.0010207200000000, -0.0015827900000000 ] - [ 0.0007955700000000, 0.0025512300000000, -0.0014868400000000 ] - [ 0.0099622900000000, -0.0018189400000000, -0.0014859000000000 ] - [ 0.0009734200000000, -0.0002925600000000, 0.0000547800000000 ] - [ 0.0003778500000000, -0.0003921000000000, 0.0008730100000000 ] - [ 0.0002167200000000, -0.0002687000000000, 0.0005900800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0598921200000000, -0.0526062300000000, 0.0125820600000000 ] - [ 0.0001312800000000, 0.0020129400000000, 0.0002437100000000 ] - [ 0.0000415800000000, -0.0004836000000000, -0.0000249600000000 ] - [ 0.0000139900000000, 0.0000915700000000, -0.0000248000000000 ] - [ 0.0012003900000000, 0.0004297600000000, -0.0011738200000000 ] - [ -0.0003177600000000, 0.0003596700000000, 0.0008385200000000 ] - [ 0.0003033200000000, 0.0004282100000000, 0.0007182800000000 ] - [ 0.0004704000000000, 0.0003570900000000, -0.0014951100000000 ] - [ -0.0003115700000000, -0.0003968000000000, 0.0001686500000000 ] - [ -0.0001264200000000, 0.0006693600000000, 0.0001381400000000 ] - [ -0.0000519300000000, 0.0000145400000000, -0.0000051400000000 ] - [ -0.0000555100000000, 0.0003341500000000, -0.0000575600000000 ] - [ -0.0004479900000000, -0.0001861200000000, -0.0000828000000000 ] - [ -0.0000183800000000, -0.0001896300000000, 0.0001616100000000 ] - [ -0.0004439600000000, -0.0001925100000000, 0.0003533100000000 ] - [ -0.0001846100000000, -0.0001834700000000, -0.0003095500000000 ] - [ -0.0007161000000000, 0.0002373000000000, -0.0025913600000000 ] - [ -0.0001848600000000, 0.0002040100000000, -0.0001056400000000 ] - [ -0.0015996700000000, 0.0017517600000000, 0.0023886000000000 ] - [ 0.0005852000000000, 0.0009039500000000, -0.0026652800000000 ] - [ 0.0030682000000000, -0.0079648400000000, -0.0016982900000000 ] - [ 0.0005331300000000, 0.0014308600000000, -0.0007110200000000 ] - [ 0.0004689900000000, -0.0003341200000000, -0.0007711700000000 ] - [ 0.0005323600000000, 0.0001975300000000, -0.0009428100000000 ] - [ -0.0003714700000000, -0.0001096200000000, -0.0008427600000000 ] - [ -0.0005181400000000, -0.0000559000000000, -0.0006075300000000 ] - [ -0.0001424600000000, -0.0000251600000000, -0.0004671200000000 ] - [ -0.0023600400000000, 0.0001339600000000, -0.0025899100000000 ] - [ -0.0000629500000000, -0.0017998000000000, -0.0008206500000000 ] - [ 0.0002974200000000, 0.0008893200000000, -0.0005777900000000 ] - [ 0.0005093300000000, -0.0001644600000000, -0.0008674400000000 ] - [ 0.0004278200000000, 0.0003234400000000, -0.0007938800000000 ] - [ 0.0001710900000000, 0.0002456300000000, -0.0004381700000000 ] - [ 0.0000587600000000, -0.0003064500000000, -0.0001980400000000 ] - [ 0.0019020800000000, 0.0038248400000000, 0.0005447600000000 ] - [ -0.0229082900000000, 0.0144537500000000, -0.0074626900000000 ] - [ -0.0000456300000000, -0.0009803300000000, 0.0017303700000000 ] - [ 0.0002512000000000, 0.0024771100000000, -0.0006714800000000 ] - [ 0.0001344200000000, -0.0011622300000000, -0.0008436900000000 ] - [ 0.0000641400000000, 0.0012672500000000, 0.0003232600000000 ] - [ -0.0000494300000000, -0.0002140700000000, -0.0003803100000000 ] - [ 0.0001307700000000, 0.0002622800000000, -0.0002352200000000 ] - [ -0.0010245700000000, -0.0006563200000000, -0.0000942300000000 ] - [ 0.0003879200000000, 0.0007839600000000, -0.0000434400000000 ] - [ -0.0003646000000000, -0.0001415400000000, 0.0001268100000000 ] - [ -0.0005776500000000, 0.0004744400000000, -0.0001374600000000 ] - [ 0.0000575900000000, -0.0011664800000000, 0.0004378800000000 ] - [ -0.0007147200000000, 0.0010037500000000, -0.0001040300000000 ] - [ -0.0017925400000000, 0.0061009800000000, -0.0083306600000000 ] - [ 0.0010235200000000, 0.0016585200000000, 0.0019861700000000 ] - [ 0.0004146900000000, -0.0001756400000000, 0.0009179900000000 ] - [ 0.0006647900000000, 0.0004368600000000, -0.0008033900000000 ] - [ -0.0004282100000000, -0.0005204000000000, -0.0001261400000000 ] - [ -0.0003692500000000, 0.0002048000000000, 0.0001458400000000 ] - [ 0.0053370500000000, -0.0077708900000000, 0.0037987700000000 ] - [ -0.0000845500000000, 0.0031437800000000, 0.0005920300000000 ] - [ 0.0004542800000000, 0.0000453500000000, 0.0001131000000000 ] - [ 0.0000915000000000, -0.0005897200000000, 0.0005968800000000 ] - [ 0.0003550500000000, 0.0000271700000000, 0.0002816600000000 ] - [ 0.0003999800000000, -0.0003418500000000, -0.0005082000000000 ] - [ -0.0001316000000000, -0.0003200800000000, -0.0001253000000000 ] - [ -0.0001465200000000, 0.0001970700000000, -0.0001819000000000 ] - [ -0.0000342500000000, -0.0004282500000000, -0.0000336100000000 ] - [ -0.0001914900000000, 0.0005581400000000, -0.0006257900000000 ] - [ 0.0001935700000000, 0.0006014300000000, 0.0001175100000000 ] - [ 0.0001029500000000, -0.0008073400000000, -0.0000079300000000 ] - [ 0.0003638400000000, 0.0005187500000000, -0.0000375200000000 ] - [ 0.0001435300000000, -0.0008970500000000, 0.0002472500000000 ] - [ -0.0022631500000000, -0.0011869300000000, 0.0011917800000000 ] - [ 0.0006113900000000, -0.0011467600000000, -0.0017470000000000 ] - [ -0.0003470100000000, -0.0003020800000000, -0.0000837900000000 ] - [ -0.0001711400000000, -0.0003383000000000, 0.0003518600000000 ] - [ 0.0002449500000000, -0.0001775600000000, 0.0000570200000000 ] - [ 0.0002494500000000, -0.0004596600000000, 0.0000612300000000 ] - [ 0.0003964400000000, 0.0005270400000000, 0.0003040000000000 ] - [ 0.0003683800000000, -0.0008659800000000, 0.0000161000000000 ] - [ 0.0007424300000000, -0.0000241100000000, 0.0001072600000000 ] - [ -0.0008393200000000, 0.0003641900000000, -0.0002422000000000 ] - [ -0.0001503300000000, 0.0002788000000000, -0.0000812500000000 ] - [ -0.0003077100000000, 0.0003518900000000, 0.0002320800000000 ] - [ 0.0007261200000000, -0.0023481300000000, -0.0005153100000000 ] - [ -0.0026954900000000, -0.0050888200000000, 0.0002374700000000 ] - [ -0.0002867200000000, 0.0002992700000000, 0.0001998300000000 ] - [ -0.0002331100000000, 0.0002771700000000, 0.0001000800000000 ] - [ 0.0003618600000000, 0.0006013300000000, 0.0001622500000000 ] - [ 0.0003214400000000, 0.0000030900000000, 0.0000565700000000 ] - [ 0.0002775300000000, 0.0006492400000000, 0.0000772200000000 ] - [ 0.0002986100000000, -0.0000601500000000, 0.0000567800000000 ] - [ -0.0002810300000000, -0.0003419200000000, 0.0001186000000000 ] - [ 0.0008085900000000, -0.0003793700000000, -0.0002006100000000 ] - [ -0.0002325500000000, -0.0002942700000000, 0.0001145300000000 ] - [ -0.0002150000000000, -0.0002902400000000, 0.0001230800000000 ] - [ 0.0002078300000000, 0.0007895800000000, 0.0001272700000000 ] - [ 0.0002649900000000, -0.0000557500000000, 0.0001208700000000 ] - [ -0.0003047000000000, 0.0036242300000000, 0.0007525700000000 ] - [ 0.0001146600000000, -0.0007340100000000, 0.0000486400000000 ] - [ -0.0379472500000000, 0.0476158400000000, -0.0031950500000000 ] - [ -0.0001358400000000, -0.0044811500000000, -0.0001092300000000 ] - [ 0.0001827500000000, 0.0006744100000000, 0.0007735500000000 ] - [ 0.0000131200000000, -0.0002165700000000, 0.0007208000000000 ] - [ 0.0007930500000000, 0.0015683200000000, 0.0000461700000000 ] - [ 0.0004558900000000, -0.0014466500000000, 0.0005917300000000 ] - [ 0.0001734500000000, 0.0001421700000000, 0.0006623300000000 ] - [ 0.0002521200000000, -0.0005949300000000, 0.0008339300000000 ] - [ -0.0027209100000000, -0.0027582000000000, 0.0055201300000000 ] - [ -0.0000489400000000, -0.0002506400000000, -0.0014126000000000 ] - [ -0.0010743800000000, -0.0013804700000000, -0.0018436400000000 ] - [ -0.0005764100000000, 0.0006321800000000, 0.0029327500000000 ] - [ 0.0001412500000000, 0.0005279100000000, 0.0005258300000000 ] - [ 0.0000248500000000, -0.0001276700000000, 0.0003250800000000 ] - [ 0.0000255100000000, 0.0004901700000000, 0.0001753100000000 ] - [ 0.0003417100000000, -0.0003550300000000, 0.0020148000000000 ] - [ -0.0005650800000000, -0.0001218200000000, 0.0007121600000000 ] - [ 0.0000843800000000, -0.0005010500000000, -0.0002628300000000 ] - [ -0.0018159500000000, -0.0009798400000000, -0.0014260500000000 ] - [ 0.0011567500000000, -0.0037443300000000, 0.0055163200000000 ] - [ -0.0016886600000000, 0.0053894400000000, -0.0036368600000000 ] - [ 0.0000981800000000, -0.0018019800000000, -0.0002387000000000 ] - [ 0.0000795900000000, 0.0010356000000000, 0.0002763700000000 ] - [ 0.0002043900000000, -0.0003447200000000, 0.0001022000000000 ] - [ 0.0004195200000000, 0.0001519600000000, 0.0005516500000000 ] - [ -0.0003889600000000, 0.0004476700000000, -0.0000719200000000 ] - [ 0.0012472900000000, -0.0003552700000000, -0.0000463300000000 ] - [ -0.0013375700000000, 0.0005753000000000, 0.0000111900000000 ] - [ 0.0000195200000000, 0.0000832200000000, -0.0001662000000000 ] - [ 0.0002421600000000, -0.0008234300000000, -0.0000165200000000 ] - [ 0.0001581500000000, 0.0000809800000000, 0.0001394900000000 ] - [ 0.0001177800000000, -0.0006876600000000, 0.0003096700000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0599083300000000, 0.0517562200000000, -0.0127834400000000 ] - [ -0.0000914800000000, -0.0023977900000000, -0.0001379900000000 ] - [ 0.0000059700000000, 0.0000942600000000, 0.0001309200000000 ] - [ -0.0000049600000000, -0.0004690600000000, 0.0001456200000000 ] - [ -0.0012295700000000, -0.0000482500000000, 0.0012805400000000 ] - [ 0.0002666100000000, 0.0000384100000000, -0.0007370800000000 ] - [ -0.0003328200000000, -0.0000483600000000, -0.0006094800000000 ] - [ -0.0005154500000000, 0.0000341100000000, 0.0016008700000000 ] - [ 0.0003358500000000, 0.0007811100000000, -0.0000653500000000 ] - [ 0.0001693800000000, -0.0002846400000000, -0.0000284100000000 ] - [ 0.0000758500000000, 0.0003667900000000, 0.0001193200000000 ] - [ 0.0000774700000000, 0.0000456900000000, 0.0001705800000000 ] - [ 0.0004046700000000, -0.0002045800000000, 0.0001890000000000 ] - [ -0.0000127200000000, -0.0001936000000000, -0.0000534700000000 ] - [ 0.0003998600000000, -0.0001958300000000, -0.0002421500000000 ] - [ 0.0001589400000000, -0.0001984500000000, 0.0004210300000000 ] - [ -0.0001861400000000, -0.0000574100000000, 0.0010982900000000 ] - [ -0.0007185600000000, -0.0000178500000000, -0.0013921300000000 ] - [ 0.0006953400000000, -0.0015630600000000, -0.0038431200000000 ] - [ -0.0014871100000000, -0.0007183100000000, 0.0012045800000000 ] - [ -0.0023070900000000, 0.0077884000000000, 0.0002594800000000 ] - [ 0.0003698900000000, -0.0016039500000000, -0.0007863900000000 ] - [ 0.0004321600000000, 0.0001555900000000, -0.0007188000000000 ] - [ 0.0003744800000000, -0.0003687700000000, -0.0005558400000000 ] - [ -0.0005252800000000, -0.0000733700000000, -0.0006412700000000 ] - [ -0.0003871100000000, -0.0001233200000000, -0.0008780000000000 ] - [ -0.0007602000000000, -0.0001671400000000, -0.0010154200000000 ] - [ 0.0014614200000000, -0.0003101400000000, 0.0011088900000000 ] - [ 0.0009653200000000, 0.0019626400000000, -0.0006833100000000 ] - [ 0.0006022700000000, -0.0007086500000000, -0.0009035200000000 ] - [ 0.0003989700000000, 0.0003418800000000, -0.0006212900000000 ] - [ 0.0004704400000000, -0.0001354100000000, -0.0006690600000000 ] - [ 0.0000139000000000, -0.0003725300000000, 0.0000071800000000 ] - [ 0.0001248500000000, 0.0001774700000000, -0.0002318100000000 ] - [ -0.0016956200000000, -0.0039354900000000, -0.0009636600000000 ] - [ 0.0233849400000000, -0.0147399000000000, 0.0071205500000000 ] - [ -0.0001384200000000, 0.0011159300000000, -0.0021315000000000 ] - [ -0.0004326400000000, -0.0023545000000000, 0.0002369700000000 ] - [ -0.0003153900000000, 0.0012984600000000, 0.0004106400000000 ] - [ -0.0002457600000000, -0.0011505300000000, -0.0007490200000000 ] - [ 0.0002346600000000, 0.0003306900000000, -0.0000462200000000 ] - [ 0.0000573500000000, -0.0001222600000000, -0.0001952400000000 ] - [ 0.0011983400000000, 0.0007724100000000, -0.0003393900000000 ] - [ -0.0002037200000000, -0.0006315100000000, -0.0003932200000000 ] - [ -0.0004692600000000, 0.0004071800000000, 0.0000419300000000 ] - [ -0.0002518100000000, -0.0002094100000000, 0.0003112800000000 ] - [ -0.0008987300000000, 0.0014354600000000, -0.0002770400000000 ] - [ -0.0001150500000000, -0.0007384700000000, 0.0002853800000000 ] - [ 0.0025902600000000, -0.0058055900000000, 0.0084308000000000 ] - [ -0.0002072800000000, -0.0014033400000000, -0.0018023300000000 ] - [ 0.0004130700000000, 0.0004353600000000, -0.0007251500000000 ] - [ 0.0001580600000000, -0.0001731300000000, 0.0010042500000000 ] - [ -0.0004014100000000, 0.0002517000000000, 0.0003081300000000 ] - [ -0.0004726900000000, -0.0004750300000000, 0.0000079000000000 ] - [ -0.0062568500000000, 0.0074745200000000, -0.0036789300000000 ] - [ -0.0007410500000000, -0.0034024600000000, -0.0003986000000000 ] - [ 0.0003779000000000, -0.0003223900000000, 0.0000623500000000 ] - [ 0.0007343500000000, 0.0003354200000000, -0.0004153600000000 ] - [ 0.0004701700000000, -0.0002954100000000, -0.0000936900000000 ] - [ 0.0004360400000000, 0.0000734500000000, 0.0006738500000000 ] - [ -0.0000614500000000, 0.0001694700000000, -0.0002982000000000 ] - [ -0.0000335700000000, -0.0002730300000000, -0.0002414400000000 ] - [ -0.0001518600000000, 0.0002991900000000, -0.0004027400000000 ] - [ 0.0000081500000000, -0.0006791500000000, 0.0001967600000000 ] - [ 0.0002840800000000, -0.0011812700000000, 0.0000070400000000 ] - [ 0.0003756000000000, 0.0002266900000000, 0.0001402900000000 ] - [ 0.0001173500000000, -0.0011029900000000, 0.0001798600000000 ] - [ 0.0003379800000000, 0.0003152200000000, -0.0001153500000000 ] - [ 0.0017474400000000, 0.0005582100000000, -0.0010995000000000 ] - [ -0.0011178900000000, 0.0005067700000000, 0.0018349000000000 ] - [ -0.0001506500000000, -0.0003321600000000, 0.0001683000000000 ] - [ -0.0003252600000000, -0.0002979600000000, -0.0002706000000000 ] - [ 0.0002504900000000, -0.0004599200000000, 0.0000243800000000 ] - [ 0.0002443300000000, -0.0001739200000000, 0.0000278700000000 ] - [ 0.0001093900000000, -0.0011701700000000, -0.0002174200000000 ] - [ 0.0001294500000000, 0.0002305000000000, 0.0000665400000000 ] - [ -0.0012304500000000, 0.0006580700000000, -0.0000206100000000 ] - [ 0.0003489400000000, 0.0002676700000000, 0.0003273900000000 ] - [ -0.0003463700000000, 0.0003582600000000, 0.0001645100000000 ] - [ -0.0001876900000000, 0.0002824900000000, -0.0001496400000000 ] - [ -0.0012553600000000, 0.0031730400000000, 0.0006563900000000 ] - [ 0.0022050800000000, 0.0055867400000000, -0.0001038000000000 ] - [ -0.0001939900000000, 0.0002828600000000, -0.0000671100000000 ] - [ -0.0002470300000000, 0.0003014000000000, 0.0000305900000000 ] - [ 0.0001253200000000, -0.0000196600000000, -0.0000339100000000 ] - [ 0.0001620200000000, 0.0005785200000000, 0.0000778800000000 ] - [ 0.0002084000000000, -0.0000679700000000, 0.0000529800000000 ] - [ 0.0001839000000000, 0.0006384300000000, 0.0000774400000000 ] - [ -0.0001949800000000, -0.0002320800000000, 0.0000150600000000 ] - [ -0.0012919300000000, -0.0002041000000000, 0.0003356000000000 ] - [ -0.0002487100000000, -0.0002872200000000, 0.0000181500000000 ] - [ -0.0002670500000000, -0.0002905000000000, 0.0000066300000000 ] - [ 0.0002875600000000, -0.0001555600000000, -0.0000437300000000 ] - [ 0.0002288800000000, 0.0006866000000000, -0.0000316400000000 ] - [ 0.0008275800000000, -0.0030018600000000, -0.0007395700000000 ] - [ 0.0003823100000000, 0.0013675300000000, 0.0000327800000000 ] - [ 0.0380527100000000, -0.0465897300000000, 0.0044080700000000 ] - [ 0.0003951500000000, 0.0049858900000000, 0.0013051400000000 ] - [ 0.0000810000000000, -0.0001545700000000, 0.0004243900000000 ] - [ 0.0002662500000000, 0.0007353700000000, 0.0004899900000000 ] - [ -0.0005040900000000, -0.0020733500000000, 0.0011726100000000 ] - [ -0.0001874800000000, 0.0009130300000000, 0.0006042600000000 ] - [ 0.0001000900000000, -0.0006566200000000, 0.0005399000000000 ] - [ 0.0000262700000000, 0.0000678200000000, 0.0003546700000000 ] - [ 0.0024448800000000, 0.0022343800000000, -0.0043036100000000 ] - [ -0.0002099300000000, -0.0002909600000000, 0.0026284500000000 ] - [ 0.0007956300000000, 0.0008650700000000, 0.0030229800000000 ] - [ 0.0003083300000000, -0.0011625800000000, -0.0017553000000000 ] - [ -0.0004041100000000, 0.0000138500000000, 0.0006711900000000 ] - [ -0.0002911700000000, 0.0006226300000000, 0.0008680400000000 ] - [ -0.0002838300000000, 0.0000344700000000, 0.0010208000000000 ] - [ -0.0006117900000000, 0.0008717200000000, -0.0008110900000000 ] - [ 0.0002627000000000, -0.0005430300000000, -0.0004985900000000 ] - [ -0.0003831700000000, -0.0001642500000000, 0.0004733500000000 ] - [ 0.0015026900000000, 0.0003579200000000, 0.0016336600000000 ] - [ -0.0014548700000000, 0.0030701700000000, -0.0053130900000000 ] - [ 0.0021696200000000, -0.0047656600000000, 0.0041511100000000 ] - [ 0.0002100700000000, 0.0024731900000000, 0.0004550500000000 ] - [ 0.0002216800000000, -0.0003659700000000, -0.0000654700000000 ] - [ 0.0001039900000000, 0.0010111100000000, 0.0001100000000000 ] - [ -0.0007180300000000, 0.0005148100000000, -0.0003377400000000 ] - [ 0.0000870000000000, 0.0002144700000000, 0.0002836500000000 ] - [ -0.0015404300000000, 0.0010217200000000, 0.0002566900000000 ] - [ 0.0010392300000000, 0.0000830800000000, 0.0001997700000000 ] - [ 0.0003286900000000, -0.0007634700000000, 0.0003643200000000 ] - [ 0.0000548800000000, 0.0001546300000000, 0.0002369000000000 ] - [ 0.0001472200000000, -0.0007472500000000, 0.0000760200000000 ] - [ 0.0001845600000000, 0.0000207300000000, -0.0000958600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0580879700000000, 0.0121418400000000, -0.1228224200000000 ] - [ -0.0009524200000000, 0.0000003500000000, -0.0014095100000000 ] - [ 0.0002999900000000, -0.0002688800000000, 0.0015318100000000 ] - [ 0.0002358700000000, -0.0002752700000000, 0.0010469500000000 ] - [ -0.0014569900000000, -0.0004732000000000, 0.0013696200000000 ] - [ -0.0016325100000000, 0.0017372400000000, 0.0006143400000000 ] - [ -0.0004762600000000, 0.0014180400000000, 0.0013660700000000 ] - [ 0.0002062600000000, -0.0005970400000000, 0.0006097400000000 ] - [ -0.0000867200000000, 0.0000724600000000, -0.0025095500000000 ] - [ 0.0000851200000000, 0.0001091600000000, -0.0007468800000000 ] - [ 0.0003595700000000, 0.0002529700000000, 0.0009526500000000 ] - [ 0.0002918600000000, 0.0003041000000000, 0.0007388500000000 ] - [ 0.0004639800000000, -0.0005569900000000, 0.0002823700000000 ] - [ 0.0005073900000000, 0.0001074700000000, 0.0002283200000000 ] - [ 0.0000595000000000, -0.0000835600000000, 0.0002310000000000 ] - [ -0.0001510900000000, -0.0003286000000000, 0.0002861200000000 ] - [ -0.0000213600000000, -0.0003219300000000, 0.0014087100000000 ] - [ 0.0004702800000000, 0.0021411700000000, 0.0010431900000000 ] - [ -0.0021253600000000, 0.0026766400000000, 0.0007770200000000 ] - [ -0.0014655200000000, -0.0014064000000000, -0.0000865300000000 ] - [ -0.0168912500000000, 0.0005949500000000, -0.0025883000000000 ] - [ 0.0006981900000000, 0.0000645800000000, -0.0021077400000000 ] - [ 0.0003107000000000, -0.0002695300000000, 0.0006718300000000 ] - [ 0.0003026100000000, -0.0001973800000000, 0.0001964500000000 ] - [ -0.0004595800000000, -0.0003180000000000, -0.0003466200000000 ] - [ -0.0005098000000000, 0.0000145200000000, -0.0004072600000000 ] - [ 0.0010253300000000, 0.0008764900000000, -0.0000441500000000 ] - [ 0.0002407900000000, -0.0006387300000000, -0.0003973500000000 ] - [ 0.0064298700000000, -0.0001267200000000, -0.0031913200000000 ] - [ 0.0012166900000000, -0.0001965100000000, -0.0020443800000000 ] - [ -0.0001327500000000, 0.0002031800000000, 0.0005534600000000 ] - [ 0.0000672200000000, 0.0002057200000000, 0.0002103800000000 ] - [ 0.0001282900000000, -0.0003564100000000, 0.0007697000000000 ] - [ 0.0000802900000000, -0.0003134100000000, 0.0007836900000000 ] - [ -0.0001692000000000, 0.0016059100000000, -0.0021488800000000 ] - [ 0.0061055300000000, -0.0055515600000000, -0.0078447100000000 ] - [ 0.0008769800000000, 0.0065598600000000, 0.0093722300000000 ] - [ -0.0006203300000000, -0.0019142500000000, 0.0003624200000000 ] - [ -0.0006880700000000, -0.0008401900000000, 0.0025892000000000 ] - [ -0.0003000300000000, 0.0009922200000000, 0.0006795400000000 ] - [ 0.0002985000000000, 0.0003033200000000, 0.0007379500000000 ] - [ 0.0003288000000000, 0.0003821000000000, 0.0006750000000000 ] - [ -0.0001561700000000, -0.0007268700000000, -0.0022284700000000 ] - [ -0.0000328300000000, -0.0002179200000000, -0.0013386800000000 ] - [ 0.0002123700000000, -0.0001363800000000, 0.0014678700000000 ] - [ -0.0000293900000000, -0.0001629000000000, 0.0009915500000000 ] - [ -0.0027904300000000, 0.0002751300000000, -0.0021724000000000 ] - [ -0.0007951000000000, 0.0005175300000000, -0.0009378300000000 ] - [ 0.0024653000000000, -0.0094181600000000, 0.0065954300000000 ] - [ 0.0006322500000000, 0.0024102900000000, -0.0011046700000000 ] - [ 0.0000682500000000, 0.0000311100000000, 0.0015454800000000 ] - [ 0.0000939200000000, -0.0006969700000000, 0.0014648100000000 ] - [ -0.0004931700000000, 0.0001084000000000, 0.0014979500000000 ] - [ -0.0004205000000000, 0.0001711000000000, 0.0010104500000000 ] - [ 0.0225578900000000, 0.0038022700000000, 0.0064811100000000 ] - [ -0.0005986500000000, -0.0005704200000000, -0.0006212100000000 ] - [ 0.0004810900000000, -0.0007670000000000, -0.0004910500000000 ] - [ 0.0002232600000000, 0.0007529400000000, -0.0001140300000000 ] - [ 0.0004117200000000, 0.0002259500000000, 0.0010227400000000 ] - [ 0.0004444400000000, -0.0000977000000000, 0.0007899600000000 ] - [ -0.0005170400000000, -0.0006136100000000, 0.0003711200000000 ] - [ 0.0000711700000000, 0.0002797600000000, -0.0004011700000000 ] - [ 0.0003945700000000, -0.0000861900000000, 0.0007420400000000 ] - [ -0.0000632300000000, -0.0002809400000000, 0.0002374900000000 ] - [ 0.0018953100000000, -0.0002518600000000, -0.0018552700000000 ] - [ 0.0006503900000000, -0.0002387300000000, 0.0002255800000000 ] - [ -0.0002661400000000, 0.0000004600000000, -0.0024809400000000 ] - [ 0.0000908100000000, -0.0004007300000000, -0.0002034100000000 ] - [ 0.0006330000000000, 0.0009484200000000, 0.0008498900000000 ] - [ 0.0001620300000000, -0.0009948900000000, 0.0011884200000000 ] - [ -0.0003733300000000, -0.0004177100000000, -0.0007249900000000 ] - [ -0.0003749300000000, -0.0002345800000000, -0.0005594800000000 ] - [ 0.0002965200000000, -0.0003634900000000, -0.0004034300000000 ] - [ 0.0002777900000000, -0.0002719600000000, -0.0002016100000000 ] - [ -0.0011349800000000, 0.0001131600000000, 0.0004120300000000 ] - [ 0.0000409700000000, -0.0004554400000000, 0.0002688200000000 ] - [ -0.0011837900000000, 0.0009206100000000, 0.0007520900000000 ] - [ -0.0008032600000000, -0.0004052400000000, 0.0006643700000000 ] - [ -0.0000936700000000, 0.0002626000000000, -0.0004985100000000 ] - [ -0.0000472000000000, 0.0003924200000000, -0.0004926200000000 ] - [ 0.0003623500000000, -0.0008449400000000, 0.0041876900000000 ] - [ 0.0003987700000000, 0.0016579800000000, 0.0034368500000000 ] - [ -0.0002038800000000, 0.0002879900000000, -0.0008041800000000 ] - [ -0.0001830100000000, 0.0002577300000000, -0.0008716800000000 ] - [ -0.0006108700000000, 0.0002356400000000, -0.0004929700000000 ] - [ -0.0000286100000000, 0.0003367800000000, 0.0000887100000000 ] - [ 0.0005225900000000, 0.0003308700000000, -0.0002384900000000 ] - [ 0.0003316400000000, 0.0002546900000000, -0.0000676900000000 ] - [ -0.0005859600000000, -0.0002487300000000, 0.0009645100000000 ] - [ -0.0006668300000000, -0.0003880800000000, 0.0007808300000000 ] - [ -0.0002748300000000, -0.0002782600000000, -0.0004458700000000 ] - [ -0.0002835900000000, -0.0002799100000000, -0.0003904400000000 ] - [ 0.0000646600000000, 0.0006120200000000, -0.0014854800000000 ] - [ 0.0002108200000000, 0.0002617900000000, -0.0005393200000000 ] - [ -0.0073150300000000, 0.0012804700000000, 0.0163450000000000 ] - [ 0.0003788300000000, 0.0003296500000000, 0.0004779700000000 ] - [ 0.0186623900000000, -0.0035371000000000, 0.0434729000000000 ] - [ 0.0009134700000000, -0.0006114300000000, 0.0024081600000000 ] - [ 0.0000471600000000, 0.0004600100000000, -0.0014956100000000 ] - [ 0.0000061400000000, 0.0005088500000000, -0.0008568000000000 ] - [ -0.0002930300000000, 0.0006505000000000, 0.0074377400000000 ] - [ -0.0001342000000000, 0.0000340800000000, 0.0024624900000000 ] - [ -0.0001317000000000, -0.0003758000000000, -0.0013936400000000 ] - [ -0.0000778300000000, -0.0005384600000000, -0.0008714200000000 ] - [ 0.0026921200000000, 0.0022728600000000, -0.0046322700000000 ] - [ 0.0010388300000000, -0.0083004500000000, 0.0000930300000000 ] - [ 0.0002886500000000, -0.0015203100000000, -0.0018280000000000 ] - [ 0.0000086200000000, 0.0017923900000000, -0.0013043900000000 ] - [ -0.0005694400000000, 0.0012070000000000, 0.0007193700000000 ] - [ -0.0005211600000000, -0.0001925700000000, 0.0004327500000000 ] - [ -0.0007672800000000, 0.0000849100000000, -0.0008335400000000 ] - [ -0.0003318400000000, 0.0005991400000000, -0.0003141500000000 ] - [ 0.0003329500000000, -0.0002595900000000, -0.0011420200000000 ] - [ 0.0003706900000000, -0.0004974400000000, -0.0010401700000000 ] - [ -0.0010849600000000, -0.0059032100000000, -0.0005251900000000 ] - [ -0.0009549800000000, 0.0012548300000000, -0.0006262400000000 ] - [ 0.0273802800000000, -0.0021309800000000, 0.0470353800000000 ] - [ 0.0001825300000000, 0.0001793200000000, 0.0019801900000000 ] - [ 0.0005238700000000, 0.0000431300000000, -0.0019557300000000 ] - [ 0.0003304800000000, 0.0005078100000000, -0.0011425300000000 ] - [ -0.0009561000000000, 0.0005576400000000, -0.0009207900000000 ] - [ -0.0011840200000000, 0.0001947700000000, -0.0008721800000000 ] - [ 0.0013721100000000, -0.0000248400000000, 0.0012770700000000 ] - [ 0.0011546800000000, 0.0008542000000000, 0.0008257200000000 ] - [ 0.0027319000000000, -0.0014084400000000, 0.0002366400000000 ] - [ -0.0001024200000000, -0.0000937700000000, 0.0009527500000000 ] - [ 0.0000387100000000, -0.0002148700000000, -0.0009930100000000 ] - [ 0.0001246600000000, -0.0005300700000000, -0.0006744500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0617159700000000, -0.0132322400000000, 0.1248840300000000 ] - [ 0.0009903000000000, -0.0003850100000000, 0.0015118000000000 ] - [ -0.0002618900000000, -0.0001175300000000, -0.0014351700000000 ] - [ -0.0002335800000000, -0.0001029500000000, -0.0009429100000000 ] - [ 0.0014479400000000, 0.0008559700000000, -0.0012687500000000 ] - [ 0.0016098400000000, -0.0013572200000000, -0.0005192100000000 ] - [ 0.0004620500000000, -0.0010335700000000, -0.0012710100000000 ] - [ -0.0002241900000000, 0.0009796900000000, -0.0005234000000000 ] - [ 0.0001032700000000, 0.0003086400000000, 0.0026092200000000 ] - [ -0.0000609500000000, 0.0002765500000000, 0.0008486200000000 ] - [ -0.0003522800000000, 0.0001259000000000, -0.0008521500000000 ] - [ -0.0002860000000000, 0.0000743900000000, -0.0006376800000000 ] - [ -0.0004965400000000, 0.0001703200000000, -0.0001868900000000 ] - [ -0.0005341100000000, -0.0004918800000000, -0.0001272800000000 ] - [ -0.0000911400000000, -0.0003017200000000, -0.0001291400000000 ] - [ 0.0001288200000000, -0.0000536000000000, -0.0001825400000000 ] - [ -0.0008989400000000, 0.0005054500000000, -0.0029057400000000 ] - [ -0.0013984600000000, -0.0019800000000000, -0.0025621700000000 ] - [ 0.0012094000000000, -0.0024789000000000, -0.0022599300000000 ] - [ 0.0005566200000000, 0.0015843300000000, -0.0013931000000000 ] - [ 0.0178346500000000, -0.0007549800000000, 0.0011564300000000 ] - [ 0.0002167700000000, -0.0002377700000000, 0.0006115900000000 ] - [ 0.0006091300000000, 0.0000883200000000, -0.0021694200000000 ] - [ 0.0006192700000000, 0.0000233300000000, -0.0017046100000000 ] - [ -0.0004529900000000, 0.0001338000000000, -0.0011414200000000 ] - [ -0.0004087800000000, -0.0001969600000000, -0.0010824600000000 ] - [ -0.0019457200000000, -0.0010579900000000, -0.0014513600000000 ] - [ -0.0011736100000000, 0.0004604300000000, -0.0011118500000000 ] - [ -0.0055561000000000, 0.0003058400000000, 0.0016702500000000 ] - [ -0.0003030100000000, 0.0003811900000000, 0.0005599300000000 ] - [ 0.0010514000000000, -0.0000267900000000, -0.0020546500000000 ] - [ 0.0008465500000000, -0.0000148100000000, -0.0016809000000000 ] - [ 0.0000603800000000, 0.0002192800000000, -0.0011931300000000 ] - [ 0.0001107600000000, 0.0001700700000000, -0.0012044400000000 ] - [ 0.0003565100000000, -0.0017487800000000, 0.0017287200000000 ] - [ -0.0060011900000000, 0.0055005500000000, 0.0073459000000000 ] - [ -0.0010774800000000, -0.0065149700000000, -0.0099299500000000 ] - [ 0.0004366900000000, 0.0020570100000000, -0.0007827600000000 ] - [ 0.0005019000000000, 0.0009672000000000, -0.0029966100000000 ] - [ 0.0001149800000000, -0.0008674500000000, -0.0010973500000000 ] - [ -0.0001108700000000, -0.0001771700000000, -0.0011526900000000 ] - [ -0.0001407400000000, -0.0002339500000000, -0.0010987900000000 ] - [ 0.0003381800000000, 0.0008610200000000, 0.0018067200000000 ] - [ 0.0002190800000000, 0.0003734300000000, 0.0009075600000000 ] - [ -0.0010465600000000, 0.0003903900000000, -0.0012949100000000 ] - [ -0.0007984500000000, 0.0004133800000000, -0.0008075300000000 ] - [ 0.0019494700000000, -0.0000173000000000, 0.0023405100000000 ] - [ -0.0000321600000000, -0.0002594600000000, 0.0011221300000000 ] - [ -0.0016693600000000, 0.0097719800000000, -0.0064628000000000 ] - [ 0.0001859500000000, -0.0021773000000000, 0.0013232600000000 ] - [ 0.0007562600000000, 0.0002222100000000, -0.0013495100000000 ] - [ 0.0007281500000000, 0.0009422000000000, -0.0012639400000000 ] - [ -0.0003278300000000, -0.0003603800000000, -0.0013075500000000 ] - [ -0.0004145700000000, -0.0004276000000000, -0.0008484600000000 ] - [ -0.0231851400000000, -0.0039986300000000, -0.0062872200000000 ] - [ -0.0002237700000000, 0.0003301900000000, 0.0008094800000000 ] - [ 0.0003412200000000, 0.0005111800000000, 0.0006822000000000 ] - [ 0.0005958400000000, -0.0010028600000000, 0.0003037400000000 ] - [ 0.0004106500000000, -0.0004784400000000, -0.0008307500000000 ] - [ 0.0003868900000000, -0.0001574900000000, -0.0006236400000000 ] - [ 0.0003212600000000, 0.0004580700000000, -0.0007904500000000 ] - [ -0.0002572400000000, -0.0003680200000000, -0.0000100500000000 ] - [ -0.0005846200000000, -0.0000502800000000, -0.0011634900000000 ] - [ -0.0001263400000000, 0.0001551100000000, -0.0006606200000000 ] - [ -0.0014351100000000, -0.0003319800000000, 0.0019934600000000 ] - [ -0.0001753200000000, -0.0003407400000000, -0.0000965400000000 ] - [ 0.0007357100000000, -0.0005826600000000, 0.0026104600000000 ] - [ 0.0003839100000000, -0.0001791400000000, 0.0003405800000000 ] - [ -0.0011333200000000, -0.0015767800000000, -0.0007731600000000 ] - [ -0.0006659000000000, 0.0003556700000000, -0.0011182300000000 ] - [ -0.0001247000000000, -0.0002163000000000, 0.0008104800000000 ] - [ -0.0001237100000000, -0.0004005600000000, 0.0006445200000000 ] - [ 0.0002007300000000, -0.0002724200000000, 0.0004849500000000 ] - [ 0.0002195900000000, -0.0003616600000000, 0.0002876200000000 ] - [ 0.0016459100000000, -0.0007467400000000, -0.0003240000000000 ] - [ 0.0004609100000000, -0.0001799000000000, -0.0001823800000000 ] - [ 0.0006927900000000, -0.0002902900000000, -0.0006672600000000 ] - [ 0.0003112600000000, 0.0010421000000000, -0.0005818900000000 ] - [ -0.0004037700000000, 0.0003713100000000, 0.0005835700000000 ] - [ -0.0004471500000000, 0.0002419800000000, 0.0005772200000000 ] - [ -0.0008570500000000, 0.0014321800000000, -0.0040557100000000 ] - [ -0.0008964200000000, -0.0010897200000000, -0.0033026100000000 ] - [ -0.0002733200000000, 0.0002911800000000, 0.0009373500000000 ] - [ -0.0002969500000000, 0.0003232600000000, 0.0010041900000000 ] - [ 0.0010965600000000, 0.0003429700000000, 0.0006248900000000 ] - [ 0.0005085900000000, 0.0002435100000000, 0.0000437700000000 ] - [ -0.0000390300000000, 0.0002501200000000, 0.0003685700000000 ] - [ 0.0001439900000000, 0.0003214700000000, 0.0002030400000000 ] - [ 0.0001119300000000, -0.0003311500000000, -0.0008311000000000 ] - [ 0.0001966200000000, -0.0001940200000000, -0.0006484900000000 ] - [ -0.0002032700000000, -0.0003019900000000, 0.0005777200000000 ] - [ -0.0001946500000000, -0.0003002400000000, 0.0005216200000000 ] - [ 0.0004351200000000, 0.0000156500000000, 0.0015755400000000 ] - [ 0.0002858500000000, 0.0003708700000000, 0.0006263300000000 ] - [ 0.0072347900000000, -0.0005891600000000, -0.0154832900000000 ] - [ 0.0001155500000000, 0.0003031400000000, -0.0003915300000000 ] - [ -0.0193338500000000, 0.0042204900000000, -0.0426233000000000 ] - [ -0.0006581600000000, 0.0011268200000000, -0.0012188000000000 ] - [ 0.0002107200000000, 0.0000595300000000, 0.0026935400000000 ] - [ 0.0002662500000000, 0.0000081600000000, 0.0020622700000000 ] - [ 0.0005852800000000, -0.0011659700000000, -0.0062390400000000 ] - [ 0.0004078500000000, -0.0005582000000000, -0.0012665900000000 ] - [ 0.0004085900000000, -0.0001387500000000, 0.0025965400000000 ] - [ 0.0003556000000000, 0.0000177500000000, 0.0020600700000000 ] - [ -0.0029730300000000, -0.0027949700000000, 0.0058462400000000 ] - [ -0.0013096300000000, 0.0078431500000000, 0.0010992300000000 ] - [ -0.0005663800000000, 0.0010039900000000, 0.0030159500000000 ] - [ -0.0002870900000000, -0.0022912800000000, 0.0024906100000000 ] - [ 0.0003090900000000, -0.0006776000000000, 0.0004712600000000 ] - [ 0.0002605200000000, 0.0006941500000000, 0.0007567900000000 ] - [ 0.0005083100000000, 0.0004331500000000, 0.0020355700000000 ] - [ 0.0000711600000000, -0.0000890900000000, 0.0015295500000000 ] - [ -0.0006358300000000, -0.0004107000000000, 0.0013561700000000 ] - [ -0.0006743600000000, -0.0001692300000000, 0.0012534800000000 ] - [ 0.0007878100000000, 0.0052454600000000, 0.0007503700000000 ] - [ 0.0006570800000000, -0.0019422400000000, 0.0008802100000000 ] - [ -0.0291976300000000, 0.0030776600000000, -0.0490020500000000 ] - [ 0.0001182700000000, 0.0004931000000000, -0.0017760300000000 ] - [ -0.0002223500000000, 0.0006233200000000, 0.0021649300000000 ] - [ -0.0000265800000000, 0.0001610300000000, 0.0013571600000000 ] - [ 0.0006591200000000, 0.0001105500000000, 0.0011343500000000 ] - [ 0.0008915700000000, 0.0004733800000000, 0.0010866300000000 ] - [ -0.0016693400000000, 0.0006900600000000, -0.0010640300000000 ] - [ -0.0014514000000000, -0.0001836500000000, -0.0006131700000000 ] - [ -0.0023912700000000, 0.0007372400000000, -0.0000303200000000 ] - [ 0.0004066700000000, -0.0005793700000000, -0.0007399600000000 ] - [ 0.0002644500000000, -0.0004519500000000, 0.0012096500000000 ] - [ 0.0001768600000000, -0.0001393800000000, 0.0008913500000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000605600000000, -0.0004494100000000, 0.0004943100000000 ] - [ 0.0003099400000000, 0.0000771800000000, 0.0009828900000000 ] - [ -0.0011171900000000, -0.0013346000000000, -0.0016095100000000 ] - [ -0.0012634900000000, 0.0008497100000000, -0.0009554400000000 ] - [ 0.0270684700000000, 0.0028900300000000, 0.0175841000000000 ] - [ -0.0000943300000000, 0.0002706900000000, -0.0001848600000000 ] - [ -0.0002789300000000, 0.0002071500000000, 0.0002065800000000 ] - [ -0.0002215600000000, 0.0002700900000000, 0.0002136400000000 ] - [ 0.0001124100000000, 0.0002543600000000, 0.0000042200000000 ] - [ -0.0000317300000000, 0.0001136300000000, 0.0000606900000000 ] - [ 0.0026017600000000, 0.0020957700000000, 0.0007608000000000 ] - [ 0.0023277000000000, -0.0001226000000000, 0.0015379000000000 ] - [ 0.0152774100000000, 0.0003309600000000, -0.0058955200000000 ] - [ 0.0006103700000000, -0.0000356000000000, -0.0007030200000000 ] - [ 0.0001194300000000, -0.0002446100000000, 0.0006442500000000 ] - [ 0.0000620000000000, -0.0001633800000000, 0.0004496600000000 ] - [ -0.1750067200000000, -0.0163952500000000, -0.1125948600000000 ] - [ -0.0019369200000000, 0.0000069900000000, -0.0019607200000000 ] - [ -0.0007013600000000, 0.0000792900000000, -0.0004683100000000 ] - [ -0.0006339500000000, 0.0001330300000000, -0.0005124900000000 ] - [ 0.0013070700000000, -0.0008337000000000, -0.0000302400000000 ] - [ 0.0013602900000000, 0.0003049100000000, -0.0003021800000000 ] - [ 0.0013109400000000, -0.0002501800000000, -0.0017867500000000 ] - [ 0.0013733900000000, 0.0006574100000000, -0.0017645500000000 ] - [ 0.0052682800000000, -0.0000231200000000, 0.0001842300000000 ] - [ 0.0005238300000000, -0.0000918800000000, -0.0006869500000000 ] - [ -0.0000085900000000, -0.0001779500000000, -0.0002644700000000 ] - [ -0.0001210900000000, -0.0001238800000000, -0.0003530800000000 ] - [ -0.0003771200000000, 0.0001137700000000, -0.0009269600000000 ] - [ -0.0008994800000000, -0.0000231500000000, -0.0005552700000000 ] - [ -0.0009035500000000, 0.0016132400000000, 0.0011183800000000 ] - [ -0.0003713500000000, -0.0003594000000000, 0.0012512400000000 ] - [ 0.0018320700000000, 0.0019721900000000, -0.0027366200000000 ] - [ 0.0001529200000000, -0.0006398900000000, -0.0006703300000000 ] - [ 0.0004380900000000, -0.0000421900000000, 0.0006225200000000 ] - [ 0.0002175500000000, -0.0002808000000000, 0.0001242500000000 ] - [ -0.0011901800000000, -0.0012223700000000, -0.0003559000000000 ] - [ -0.0067224800000000, 0.0078308900000000, 0.0070729200000000 ] - [ -0.0004586800000000, 0.0001379100000000, -0.0000469800000000 ] - [ -0.0004646800000000, 0.0001411100000000, 0.0000092100000000 ] - [ 0.0069153600000000, 0.0063639300000000, 0.0084242900000000 ] - [ 0.0002502500000000, -0.0016592700000000, 0.0008602000000000 ] - [ -0.0001478300000000, 0.0001005800000000, -0.0002296700000000 ] - [ -0.0000023800000000, 0.0001531500000000, -0.0000558800000000 ] - [ -0.0003077000000000, 0.0032690200000000, 0.0001897600000000 ] - [ 0.0044635400000000, -0.0094738400000000, 0.0054729400000000 ] - [ -0.0004904900000000, 0.0001367500000000, 0.0002541400000000 ] - [ -0.0005244000000000, 0.0000569500000000, 0.0003817500000000 ] - [ -0.0069873100000000, -0.0001257600000000, 0.0027120400000000 ] - [ 0.0000629200000000, 0.0008116100000000, 0.0000346400000000 ] - [ -0.0005466200000000, -0.0000158900000000, 0.0002919700000000 ] - [ -0.0001419100000000, 0.0000742100000000, 0.0002939200000000 ] - [ 0.0009066900000000, -0.0022824800000000, -0.0020780000000000 ] - [ 0.0001729200000000, 0.0010758700000000, -0.0003658800000000 ] - [ -0.0002311400000000, -0.0000698700000000, 0.0005611700000000 ] - [ -0.0000961000000000, 0.0001411200000000, 0.0006508200000000 ] - [ 0.0042965100000000, -0.0006220700000000, -0.0015587000000000 ] - [ 0.0009023900000000, -0.0002426200000000, -0.0002842700000000 ] - [ 0.0011138300000000, -0.0001409500000000, 0.0005462500000000 ] - [ 0.0008065800000000, 0.0000404300000000, 0.0004993400000000 ] - [ 0.0024249600000000, 0.0013944700000000, -0.0007669200000000 ] - [ 0.0007633900000000, -0.0002774300000000, -0.0006345400000000 ] - [ 0.0002364700000000, -0.0001254300000000, 0.0001833000000000 ] - [ 0.0001682500000000, -0.0001637800000000, 0.0001559700000000 ] - [ -0.0007331800000000, 0.0021717200000000, -0.0005364400000000 ] - [ -0.0007285200000000, -0.0025430700000000, -0.0001506100000000 ] - [ 0.0002177400000000, -0.0002650100000000, 0.0000598900000000 ] - [ 0.0002285100000000, -0.0003092400000000, 0.0000554600000000 ] - [ -0.0016701700000000, -0.0001576300000000, -0.0019703000000000 ] - [ -0.0005493000000000, -0.0003762300000000, 0.0000129000000000 ] - [ -0.0006048500000000, -0.0001971000000000, 0.0006224200000000 ] - [ -0.0004441200000000, -0.0003410600000000, 0.0002086900000000 ] - [ -0.0009856000000000, -0.0002992800000000, 0.0002205600000000 ] - [ -0.0012818500000000, -0.0002936500000000, 0.0001886500000000 ] - [ 0.0000802400000000, -0.0003225700000000, -0.0001136700000000 ] - [ 0.0000666700000000, -0.0003095500000000, -0.0001216900000000 ] - [ 0.0006387700000000, 0.0005671700000000, 0.0022253600000000 ] - [ 0.0001084600000000, 0.0002401000000000, 0.0002153900000000 ] - [ 0.0001930400000000, 0.0006444200000000, -0.0014710900000000 ] - [ -0.0000527500000000, 0.0002462700000000, -0.0004261900000000 ] - [ -0.0000702500000000, 0.0003637600000000, -0.0007380100000000 ] - [ -0.0001303500000000, 0.0002000600000000, -0.0001800000000000 ] - [ 0.0046135100000000, 0.0006075800000000, -0.0020492500000000 ] - [ 0.0004046500000000, 0.0003134300000000, 0.0001356300000000 ] - [ -0.0003585800000000, -0.0014998500000000, 0.0014051500000000 ] - [ 0.0002871500000000, 0.0018384200000000, 0.0015980400000000 ] - [ 0.0002321800000000, 0.0002216700000000, -0.0004170800000000 ] - [ 0.0002322200000000, 0.0003346800000000, -0.0003438100000000 ] - [ -0.0004506500000000, -0.0002868400000000, 0.0002271300000000 ] - [ -0.0003424700000000, -0.0003168900000000, 0.0000635000000000 ] - [ -0.0024444900000000, -0.0000744600000000, -0.0002311100000000 ] - [ -0.0009471900000000, -0.0003349100000000, 0.0000838500000000 ] - [ 0.0041720800000000, 0.0003057900000000, 0.0005311100000000 ] - [ 0.0032116400000000, -0.0001967900000000, 0.0009243600000000 ] - [ 0.0004195500000000, 0.0003387600000000, -0.0001691100000000 ] - [ 0.0004361000000000, 0.0002932700000000, -0.0002262200000000 ] - [ 0.0000670100000000, 0.0005458600000000, -0.0002297400000000 ] - [ -0.0004952600000000, -0.0000258200000000, -0.0002444100000000 ] - [ 0.0002598200000000, 0.0016453700000000, 0.0032892000000000 ] - [ 0.0002132900000000, -0.0031121400000000, 0.0023327300000000 ] - [ 0.0002046100000000, -0.0003392400000000, 0.0005314600000000 ] - [ 0.0003021700000000, -0.0003201000000000, 0.0002159900000000 ] - [ -0.0009022700000000, -0.0083695500000000, -0.0014498700000000 ] - [ -0.0019301300000000, 0.0020399200000000, -0.0056894600000000 ] - [ 0.0841971300000000, 0.0218008700000000, 0.0728974400000000 ] - [ 0.0005223400000000, 0.0003370200000000, 0.0021719500000000 ] - [ 0.0002917700000000, -0.0002521000000000, 0.0001878200000000 ] - [ 0.0001929700000000, -0.0002939600000000, 0.0002191400000000 ] - [ -0.0104910700000000, -0.0017056000000000, 0.0002125300000000 ] - [ -0.0012911600000000, 0.0004416800000000, 0.0008050300000000 ] - [ -0.0005760800000000, 0.0003874500000000, -0.0001709000000000 ] - [ -0.0003768200000000, 0.0003384800000000, 0.0000187000000000 ] - [ -0.0083555000000000, 0.0005474700000000, 0.0057045300000000 ] - [ -0.0008743100000000, -0.0006556900000000, -0.0000149500000000 ] - [ -0.0005141000000000, -0.0002416000000000, -0.0004513100000000 ] - [ -0.0004042700000000, -0.0004683900000000, -0.0002862900000000 ] - [ 0.0013954800000000, 0.0015997900000000, -0.0006003500000000 ] - [ 0.0017911900000000, -0.0012501600000000, -0.0021917200000000 ] - [ 0.0021070900000000, 0.0002907300000000, 0.0001744000000000 ] - [ 0.0017863000000000, 0.0004063300000000, 0.0001378600000000 ] - [ 0.0488806700000000, -0.0091204900000000, 0.0078737000000000 ] - [ 0.0008081200000000, -0.0003013200000000, 0.0014762300000000 ] - [ 0.0001870100000000, 0.0004130100000000, -0.0002284100000000 ] - [ 0.0000638200000000, 0.0002889100000000, -0.0001765300000000 ] - [ -0.0008638700000000, -0.0004538400000000, 0.0007595400000000 ] - [ -0.0009395200000000, 0.0000200300000000, 0.0006357000000000 ] - [ -0.0012859900000000, -0.0004064500000000, -0.0005872700000000 ] - [ -0.0012579300000000, -0.0003045300000000, -0.0004516400000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000625800000000, 0.0000733100000000, -0.0004039300000000 ] - [ -0.0003055800000000, -0.0004644800000000, -0.0009050600000000 ] - [ 0.0011226700000000, 0.0009518900000000, 0.0017043700000000 ] - [ 0.0012613300000000, -0.0012350300000000, 0.0010534700000000 ] - [ -0.0266317900000000, -0.0024782500000000, -0.0171673700000000 ] - [ 0.0000711400000000, 0.0001134100000000, 0.0002790100000000 ] - [ 0.0002671300000000, 0.0001775100000000, -0.0001149500000000 ] - [ 0.0002065600000000, 0.0001153800000000, -0.0001228500000000 ] - [ -0.0000949500000000, 0.0001294000000000, 0.0000864400000000 ] - [ 0.0000527500000000, 0.0002743600000000, 0.0000393800000000 ] - [ -0.0026035600000000, -0.0017212800000000, -0.0006699800000000 ] - [ -0.0023256700000000, 0.0005083700000000, -0.0014488200000000 ] - [ -0.0154508800000000, -0.0007044800000000, 0.0060745000000000 ] - [ -0.0006141700000000, -0.0003479200000000, 0.0007982500000000 ] - [ -0.0001325800000000, -0.0001405000000000, -0.0005555500000000 ] - [ -0.0000698400000000, -0.0002214300000000, -0.0003581800000000 ] - [ 0.1771437600000000, 0.0145335900000000, 0.1091089800000000 ] - [ 0.0010112300000000, 0.0001685100000000, 0.0004548200000000 ] - [ -0.0002277300000000, 0.0001009900000000, -0.0010428300000000 ] - [ -0.0002976600000000, 0.0000486100000000, -0.0009960500000000 ] - [ -0.0003803500000000, 0.0006487000000000, -0.0014699300000000 ] - [ -0.0004436000000000, -0.0004781000000000, -0.0012046600000000 ] - [ -0.0003787900000000, 0.0000704800000000, 0.0002713400000000 ] - [ -0.0004408600000000, -0.0008314600000000, 0.0002466700000000 ] - [ -0.0062008900000000, -0.0001561200000000, -0.0017024400000000 ] - [ -0.0014576300000000, -0.0000859800000000, -0.0008249600000000 ] - [ -0.0009212400000000, -0.0000003800000000, -0.0012484100000000 ] - [ -0.0008073300000000, -0.0000549200000000, -0.0011609300000000 ] - [ 0.0013186600000000, 0.0000637400000000, -0.0005905000000000 ] - [ 0.0018441800000000, 0.0002036000000000, -0.0009567500000000 ] - [ 0.0018401100000000, -0.0014440200000000, -0.0026405600000000 ] - [ 0.0013126400000000, 0.0005458700000000, -0.0027597000000000 ] - [ -0.0016438900000000, -0.0020973300000000, 0.0023039800000000 ] - [ 0.0000349800000000, 0.0005005400000000, 0.0002543900000000 ] - [ -0.0002562900000000, -0.0000865600000000, -0.0010409500000000 ] - [ -0.0000331100000000, 0.0001537400000000, -0.0005407300000000 ] - [ 0.0009948000000000, 0.0013644600000000, -0.0000561200000000 ] - [ 0.0064419700000000, -0.0077807500000000, -0.0075685000000000 ] - [ 0.0002714600000000, -0.0000059100000000, -0.0003729800000000 ] - [ 0.0002751800000000, -0.0000103400000000, -0.0004189400000000 ] - [ -0.0068062800000000, -0.0062730500000000, -0.0089387100000000 ] - [ -0.0000610200000000, 0.0018053200000000, -0.0012809300000000 ] - [ 0.0003424300000000, 0.0000318200000000, -0.0001909300000000 ] - [ 0.0001915500000000, -0.0000163900000000, -0.0003718600000000 ] - [ -0.0005088100000000, -0.0030476500000000, 0.0000132600000000 ] - [ -0.0053284100000000, 0.0098060500000000, -0.0052988700000000 ] - [ -0.0003305200000000, 0.0001044900000000, -0.0000563400000000 ] - [ -0.0002942300000000, 0.0001898200000000, -0.0001824900000000 ] - [ 0.0077582000000000, 0.0003809500000000, -0.0026524700000000 ] - [ 0.0007522500000000, -0.0005780100000000, 0.0001804300000000 ] - [ 0.0013676300000000, 0.0002586500000000, -0.0000860600000000 ] - [ 0.0009598900000000, 0.0001645700000000, -0.0000833900000000 ] - [ -0.0017246500000000, 0.0020297900000000, 0.0022806600000000 ] - [ -0.0010025800000000, -0.0013090200000000, 0.0005623700000000 ] - [ -0.0005938900000000, -0.0001744000000000, -0.0003600000000000 ] - [ -0.0007254700000000, -0.0003864200000000, -0.0004484500000000 ] - [ -0.0034898200000000, 0.0003825800000000, 0.0017882700000000 ] - [ -0.0000815400000000, 0.0000059700000000, 0.0004930600000000 ] - [ -0.0002964200000000, -0.0000966600000000, -0.0003394600000000 ] - [ 0.0000175200000000, -0.0002782200000000, -0.0002999500000000 ] - [ -0.0026195300000000, -0.0015494400000000, 0.0003557500000000 ] - [ -0.0009538900000000, 0.0001608000000000, 0.0002266000000000 ] - [ -0.0004250000000000, -0.0000094400000000, -0.0006006500000000 ] - [ -0.0003570700000000, 0.0000290300000000, -0.0005702100000000 ] - [ 0.0012163300000000, -0.0027424300000000, 0.0006634600000000 ] - [ 0.0012204500000000, 0.0019529900000000, 0.0002788600000000 ] - [ 0.0002570900000000, -0.0003154300000000, 0.0000753900000000 ] - [ 0.0002473100000000, -0.0002698200000000, 0.0000797100000000 ] - [ 0.0011808600000000, -0.0004753400000000, 0.0020525400000000 ] - [ 0.0000522500000000, -0.0002554000000000, 0.0000744400000000 ] - [ 0.0001063700000000, -0.0004344300000000, -0.0005319600000000 ] - [ -0.0000573600000000, -0.0002921000000000, -0.0001194600000000 ] - [ 0.0014880300000000, -0.0003282100000000, -0.0001327000000000 ] - [ 0.0017865900000000, -0.0003438700000000, -0.0001032400000000 ] - [ 0.0004214600000000, -0.0003101500000000, 0.0002028700000000 ] - [ 0.0004349900000000, -0.0003217900000000, 0.0002097500000000 ] - [ -0.0011589000000000, 0.0000632300000000, -0.0021480600000000 ] - [ -0.0006114400000000, 0.0003893800000000, -0.0001266600000000 ] - [ -0.0006943200000000, -0.0000186200000000, 0.0015646000000000 ] - [ -0.0004469300000000, 0.0003849000000000, 0.0005140900000000 ] - [ -0.0004005900000000, 0.0002177700000000, 0.0008829300000000 ] - [ -0.0003435600000000, 0.0003817100000000, 0.0003134400000000 ] - [ -0.0051108800000000, -0.0000233700000000, 0.0021058100000000 ] - [ -0.0008790100000000, 0.0002658500000000, -0.0000056400000000 ] - [ 0.0008313800000000, 0.0020932900000000, -0.0012799200000000 ] - [ 0.0001875300000000, -0.0012677500000000, -0.0014743900000000 ] - [ 0.0002399000000000, 0.0003573500000000, 0.0005542700000000 ] - [ 0.0002394400000000, 0.0002444200000000, 0.0004776700000000 ] - [ -0.0000223400000000, -0.0002932200000000, -0.0000984400000000 ] - [ -0.0001278900000000, -0.0002636800000000, 0.0000696700000000 ] - [ 0.0019734800000000, -0.0005080200000000, 0.0003650100000000 ] - [ 0.0004777200000000, -0.0002441200000000, 0.0000503700000000 ] - [ -0.0036904900000000, 0.0003958500000000, -0.0004387400000000 ] - [ -0.0027156600000000, 0.0008494600000000, -0.0008507900000000 ] - [ 0.0000816800000000, 0.0002899300000000, 0.0002598500000000 ] - [ 0.0000636000000000, 0.0003369500000000, 0.0003171500000000 ] - [ 0.0002106400000000, -0.0000411500000000, 0.0014228900000000 ] - [ 0.0007771600000000, 0.0005305300000000, 0.0014425400000000 ] - [ 0.0000134500000000, -0.0011342500000000, -0.0020850000000000 ] - [ 0.0000553400000000, 0.0036034100000000, -0.0011388000000000 ] - [ 0.0000526600000000, -0.0001640400000000, 0.0006692800000000 ] - [ -0.0000469500000000, -0.0001792400000000, 0.0009871000000000 ] - [ 0.0011654200000000, 0.0078969700000000, 0.0026466300000000 ] - [ 0.0021939400000000, -0.0025462200000000, 0.0068958800000000 ] - [ -0.0837653600000000, -0.0213610800000000, -0.0687782300000000 ] - [ -0.0007803400000000, -0.0008464700000000, -0.0009905900000000 ] - [ -0.0005556900000000, -0.0002509300000000, 0.0010148500000000 ] - [ -0.0004561300000000, -0.0002103000000000, 0.0009822100000000 ] - [ 0.0102536600000000, 0.0022230900000000, 0.0009827900000000 ] - [ 0.0010299000000000, 0.0000632800000000, 0.0003885600000000 ] - [ 0.0003162800000000, 0.0001185400000000, 0.0013746400000000 ] - [ 0.0001174200000000, 0.0001655300000000, 0.0011805200000000 ] - [ 0.0080443900000000, -0.0012145100000000, -0.0054690400000000 ] - [ 0.0005837900000000, -0.0000164200000000, 0.0002222700000000 ] - [ 0.0002205000000000, -0.0004307800000000, 0.0006672900000000 ] - [ 0.0001090100000000, -0.0002017300000000, 0.0005025000000000 ] - [ -0.0011026900000000, -0.0009680800000000, 0.0008251300000000 ] - [ -0.0015136500000000, 0.0019436100000000, 0.0024376100000000 ] - [ -0.0018148100000000, 0.0003805100000000, 0.0000401300000000 ] - [ -0.0014925800000000, 0.0002644300000000, 0.0000758800000000 ] - [ -0.0529371000000000, 0.0107577900000000, -0.0086223600000000 ] - [ -0.0011148200000000, 0.0009772400000000, -0.0012712400000000 ] - [ -0.0004882900000000, 0.0002575800000000, 0.0004464600000000 ] - [ -0.0003621800000000, 0.0003837200000000, 0.0003934900000000 ] - [ 0.0011656500000000, -0.0002128500000000, -0.0005565600000000 ] - [ 0.0012435800000000, -0.0007020600000000, -0.0004330800000000 ] - [ 0.0015899100000000, -0.0002650900000000, 0.0008039200000000 ] - [ 0.0015608800000000, -0.0003687200000000, 0.0006678600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003634400000000, -0.0000403500000000, -0.0003641900000000 ] - [ 0.0010673900000000, -0.0000845500000000, 0.0021151300000000 ] - [ -0.0020012700000000, 0.0014611500000000, 0.0026207300000000 ] - [ 0.0011225000000000, 0.0006203700000000, -0.0014414200000000 ] - [ -0.0012885500000000, -0.0076883400000000, -0.0006416700000000 ] - [ -0.0002577300000000, 0.0017120300000000, -0.0001020800000000 ] - [ -0.0001195500000000, -0.0000516900000000, 0.0002315700000000 ] - [ -0.0001019200000000, 0.0004784500000000, 0.0001574800000000 ] - [ 0.0002085700000000, 0.0002258600000000, -0.0000521200000000 ] - [ -0.0002854100000000, 0.0001742200000000, 0.0002786500000000 ] - [ 0.0009465700000000, 0.0004159900000000, 0.0006013300000000 ] - [ -0.0010937500000000, 0.0002615600000000, -0.0009144600000000 ] - [ 0.0000540300000000, -0.0020746100000000, -0.0001726300000000 ] - [ 0.0001766500000000, 0.0006049900000000, -0.0002356700000000 ] - [ -0.0000107000000000, -0.0004474000000000, 0.0001640200000000 ] - [ -0.0000137400000000, 0.0000372200000000, 0.0001632500000000 ] - [ -0.0160671200000000, -0.0803573100000000, -0.0564296000000000 ] - [ -0.0005328000000000, 0.0023280000000000, -0.0009220800000000 ] - [ -0.0004644700000000, -0.0001811300000000, -0.0006336100000000 ] - [ -0.0004103800000000, 0.0004162800000000, -0.0005309300000000 ] - [ 0.0002902800000000, -0.0000613000000000, -0.0008703000000000 ] - [ 0.0011985400000000, -0.0001330100000000, -0.0004680900000000 ] - [ -0.0002869800000000, -0.0000621400000000, -0.0001784700000000 ] - [ 0.0008444200000000, -0.0001318200000000, -0.0011088000000000 ] - [ -0.0005192500000000, -0.0004542600000000, -0.0007768500000000 ] - [ -0.0004520200000000, 0.0003273100000000, -0.0009067900000000 ] - [ -0.0003628900000000, -0.0002775600000000, -0.0006067500000000 ] - [ -0.0004188400000000, 0.0000797700000000, -0.0006402800000000 ] - [ 0.0009113900000000, 0.0002063600000000, -0.0015190500000000 ] - [ -0.0010760400000000, 0.0003293000000000, 0.0007287900000000 ] - [ 0.0005693000000000, 0.0003294900000000, 0.0001978500000000 ] - [ 0.0004311100000000, 0.0002090200000000, -0.0018165200000000 ] - [ 0.0007290500000000, -0.0011485300000000, -0.0003253100000000 ] - [ -0.0004343200000000, 0.0011345400000000, -0.0004937300000000 ] - [ 0.0002726000000000, -0.0007207200000000, 0.0000025600000000 ] - [ 0.0000445700000000, 0.0003484600000000, -0.0002484900000000 ] - [ -0.0008627300000000, 0.0045059100000000, -0.0024652300000000 ] - [ 0.0083150500000000, 0.0170097300000000, 0.0228452500000000 ] - [ -0.0001460500000000, 0.0006443100000000, 0.0003208200000000 ] - [ -0.0000894600000000, -0.0004362300000000, -0.0003508300000000 ] - [ 0.0023371000000000, -0.0008075000000000, 0.0018400800000000 ] - [ 0.0000125600000000, 0.0022790000000000, -0.0006229100000000 ] - [ 0.0002264900000000, -0.0002443900000000, -0.0004089200000000 ] - [ -0.0000148300000000, 0.0005634400000000, 0.0001291600000000 ] - [ 0.0019528000000000, 0.0025847800000000, 0.0015311200000000 ] - [ -0.0056935900000000, 0.0049783200000000, -0.0042453300000000 ] - [ -0.0003780900000000, 0.0002871200000000, -0.0000926800000000 ] - [ -0.0004719200000000, -0.0000857400000000, 0.0005640000000000 ] - [ -0.0009078400000000, -0.0071476100000000, -0.0068797900000000 ] - [ 0.0005293400000000, 0.0036640800000000, -0.0005295700000000 ] - [ 0.0002588600000000, -0.0006539800000000, 0.0007477400000000 ] - [ 0.0004512300000000, 0.0007855500000000, -0.0000790700000000 ] - [ -0.0015758600000000, -0.0002774600000000, 0.0000887200000000 ] - [ 0.0002183100000000, 0.0002888400000000, -0.0001265100000000 ] - [ -0.0005248500000000, -0.0001831300000000, 0.0000458700000000 ] - [ -0.0000041000000000, 0.0000265000000000, 0.0005448800000000 ] - [ 0.0006122500000000, -0.0004660000000000, -0.0002363800000000 ] - [ 0.0004480600000000, 0.0001542500000000, 0.0000853300000000 ] - [ 0.0005088200000000, -0.0005670300000000, 0.0000212400000000 ] - [ 0.0003332500000000, 0.0003244500000000, 0.0003610600000000 ] - [ 0.0000047600000000, -0.0003829400000000, -0.0004074200000000 ] - [ -0.0001351000000000, 0.0003401700000000, -0.0002145800000000 ] - [ -0.0000918300000000, -0.0003358500000000, 0.0000619300000000 ] - [ -0.0000845300000000, 0.0001863200000000, -0.0003186500000000 ] - [ 0.0014365100000000, -0.0006374500000000, 0.0007341200000000 ] - [ -0.0015332000000000, -0.0006013900000000, 0.0002125700000000 ] - [ 0.0003024500000000, -0.0003005700000000, -0.0001658800000000 ] - [ 0.0002209200000000, -0.0002717600000000, 0.0000852800000000 ] - [ -0.0002603600000000, -0.0000023100000000, 0.0000701500000000 ] - [ -0.0003695800000000, -0.0006897500000000, 0.0000642500000000 ] - [ -0.0001784500000000, 0.0000412900000000, -0.0000087500000000 ] - [ -0.0002576400000000, -0.0006533000000000, 0.0000003000000000 ] - [ 0.0001382100000000, -0.0004103600000000, 0.0002386700000000 ] - [ 0.0004615500000000, -0.0002256500000000, -0.0000510100000000 ] - [ 0.0002290200000000, -0.0003601300000000, 0.0000137300000000 ] - [ 0.0002223100000000, -0.0002688800000000, -0.0000473200000000 ] - [ -0.0002374600000000, 0.0014624000000000, -0.0000575900000000 ] - [ -0.0001572600000000, -0.0002550000000000, 0.0001411200000000 ] - [ -0.0002349400000000, 0.0009287800000000, -0.0001267700000000 ] - [ -0.0002815900000000, -0.0001553600000000, -0.0000283800000000 ] - [ -0.0000986200000000, 0.0008430100000000, 0.0001221300000000 ] - [ -0.0002571700000000, -0.0001972200000000, -0.0000814200000000 ] - [ 0.0003342400000000, 0.0036986000000000, -0.0007394700000000 ] - [ -0.0002487300000000, -0.0007569600000000, 0.0000375600000000 ] - [ -0.0014384900000000, -0.0005454500000000, 0.0010254000000000 ] - [ 0.0014861500000000, -0.0001037000000000, -0.0004265300000000 ] - [ 0.0001697100000000, 0.0002497400000000, -0.0001726200000000 ] - [ 0.0002812200000000, 0.0003203600000000, 0.0001435700000000 ] - [ -0.0002696400000000, -0.0001129200000000, 0.0000568000000000 ] - [ -0.0002401200000000, -0.0004709700000000, 0.0000618600000000 ] - [ -0.0003823000000000, 0.0002760400000000, 0.0001341200000000 ] - [ -0.0002216500000000, -0.0007811700000000, 0.0000502900000000 ] - [ -0.0003714400000000, 0.0136793700000000, 0.0019415300000000 ] - [ 0.0002102300000000, -0.0051684500000000, 0.0018204000000000 ] - [ 0.0002445100000000, 0.0003038900000000, 0.0000499300000000 ] - [ 0.0003323400000000, 0.0003178500000000, -0.0002242700000000 ] - [ 0.0005801300000000, -0.0001237300000000, 0.0008377600000000 ] - [ -0.0013528100000000, 0.0009694300000000, -0.0001503700000000 ] - [ 0.0027984000000000, -0.0010248800000000, 0.0002812300000000 ] - [ -0.0016450600000000, 0.0007698800000000, 0.0011024700000000 ] - [ -0.0002649600000000, -0.0000341800000000, 0.0012482300000000 ] - [ 0.0007226300000000, -0.0007175300000000, -0.0006420400000000 ] - [ -0.0016847700000000, -0.0005511800000000, -0.0016405200000000 ] - [ 0.0014786200000000, -0.0021457900000000, 0.0046827100000000 ] - [ 0.0239347100000000, 0.0510150900000000, 0.0411541100000000 ] - [ -0.0001953100000000, -0.0053761000000000, 0.0013863900000000 ] - [ 0.0001005400000000, 0.0005274500000000, 0.0000976200000000 ] - [ -0.0001709600000000, -0.0010793400000000, 0.0005081600000000 ] - [ -0.0003532600000000, 0.0004431900000000, 0.0008465300000000 ] - [ -0.0002740600000000, -0.0004166400000000, 0.0007231900000000 ] - [ -0.0002371000000000, 0.0007053700000000, 0.0005002500000000 ] - [ -0.0000946300000000, -0.0001623300000000, 0.0003386700000000 ] - [ 0.0001666600000000, 0.0011226700000000, 0.0000918800000000 ] - [ -0.0001758200000000, -0.0012591300000000, 0.0003853800000000 ] - [ -0.0001751800000000, -0.0000691400000000, -0.0001031000000000 ] - [ -0.0001637300000000, -0.0006795400000000, -0.0000317900000000 ] - [ 0.0001018700000000, -0.0003152900000000, 0.0025962200000000 ] - [ 0.0027849800000000, -0.0030800400000000, -0.0050100000000000 ] - [ -0.0001631100000000, 0.0004706500000000, -0.0015384300000000 ] - [ 0.0002845400000000, 0.0000478500000000, 0.0010776000000000 ] - [ -0.0124817800000000, 0.0097239700000000, -0.0014809700000000 ] - [ -0.0001951700000000, -0.0022264900000000, 0.0002640800000000 ] - [ -0.0001492800000000, 0.0007244200000000, 0.0000535600000000 ] - [ -0.0001748500000000, -0.0000051900000000, -0.0000599200000000 ] - [ 0.0001131100000000, -0.0005130900000000, 0.0001478800000000 ] - [ -0.0000705200000000, -0.0000392500000000, 0.0003038600000000 ] - [ 0.0001675500000000, -0.0005933400000000, -0.0004798700000000 ] - [ 0.0002239900000000, -0.0000809900000000, 0.0005646400000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003810000000000, -0.0003361900000000, 0.0004663700000000 ] - [ -0.0010305300000000, -0.0003043600000000, -0.0019997700000000 ] - [ 0.0020513400000000, -0.0018543700000000, -0.0025349300000000 ] - [ -0.0010929500000000, -0.0010032700000000, 0.0015477000000000 ] - [ 0.0011751200000000, 0.0080697900000000, 0.0007053500000000 ] - [ 0.0002193600000000, -0.0013225000000000, 0.0002041500000000 ] - [ 0.0000857700000000, 0.0004405500000000, -0.0001263300000000 ] - [ 0.0000608600000000, -0.0000896700000000, -0.0000561500000000 ] - [ -0.0001663400000000, 0.0001630300000000, 0.0001583100000000 ] - [ 0.0003213700000000, 0.0002119600000000, -0.0001730900000000 ] - [ -0.0009245400000000, -0.0000256100000000, -0.0004924500000000 ] - [ 0.0011145700000000, 0.0001215800000000, 0.0010205900000000 ] - [ -0.0000564800000000, 0.0016913100000000, 0.0002680800000000 ] - [ -0.0002044200000000, -0.0009933000000000, 0.0003438600000000 ] - [ -0.0000205500000000, 0.0000593500000000, -0.0000632900000000 ] - [ -0.0000127500000000, -0.0004242200000000, -0.0000584600000000 ] - [ 0.0148768800000000, 0.0821270600000000, 0.0548808500000000 ] - [ -0.0003751300000000, -0.0021513000000000, -0.0005726600000000 ] - [ -0.0004454100000000, 0.0003627500000000, -0.0008610800000000 ] - [ -0.0004976500000000, -0.0002310800000000, -0.0009568100000000 ] - [ 0.0006112500000000, -0.0001134900000000, -0.0006226200000000 ] - [ -0.0002894200000000, -0.0000462800000000, -0.0010302800000000 ] - [ 0.0011966700000000, -0.0001144700000000, -0.0013181400000000 ] - [ 0.0000666000000000, -0.0000444400000000, -0.0003919400000000 ] - [ -0.0003892900000000, 0.0002761900000000, -0.0007127300000000 ] - [ -0.0004596900000000, -0.0005051100000000, -0.0005901100000000 ] - [ -0.0005442200000000, 0.0000961500000000, -0.0008853100000000 ] - [ -0.0004886400000000, -0.0002590100000000, -0.0008547800000000 ] - [ 0.0000048100000000, -0.0000251500000000, 0.0000206600000000 ] - [ 0.0019818300000000, -0.0001512900000000, -0.0022143300000000 ] - [ 0.0003424900000000, -0.0001490800000000, -0.0017001200000000 ] - [ 0.0004817000000000, -0.0000241000000000, 0.0003320600000000 ] - [ -0.0005471000000000, 0.0010270400000000, -0.0000977400000000 ] - [ 0.0006196700000000, -0.0012560400000000, 0.0000630400000000 ] - [ -0.0000925100000000, 0.0005985500000000, -0.0004358200000000 ] - [ 0.0001359800000000, -0.0004574500000000, -0.0001820100000000 ] - [ 0.0006881200000000, -0.0044069900000000, 0.0020687000000000 ] - [ -0.0083677400000000, -0.0166594200000000, -0.0229568200000000 ] - [ -0.0000356900000000, -0.0005259900000000, -0.0007544000000000 ] - [ -0.0000943900000000, 0.0005500600000000, -0.0000765100000000 ] - [ -0.0021604000000000, 0.0009416100000000, -0.0022587500000000 ] - [ 0.0001711700000000, -0.0021592600000000, 0.0001899900000000 ] - [ -0.0000387500000000, 0.0003621600000000, -0.0000217900000000 ] - [ 0.0001985200000000, -0.0004382900000000, -0.0005662300000000 ] - [ -0.0028046900000000, -0.0023424000000000, -0.0013640300000000 ] - [ 0.0048227300000000, -0.0047054000000000, 0.0044144800000000 ] - [ -0.0004543800000000, -0.0000276700000000, 0.0002697700000000 ] - [ -0.0003537900000000, 0.0003415300000000, -0.0003760700000000 ] - [ 0.0017058100000000, 0.0074338200000000, 0.0069641200000000 ] - [ 0.0002882000000000, -0.0034029000000000, 0.0007381200000000 ] - [ 0.0005675200000000, 0.0009137600000000, -0.0005570500000000 ] - [ 0.0003728600000000, -0.0005259100000000, 0.0002729900000000 ] - [ 0.0007539300000000, 0.0000251900000000, 0.0001079500000000 ] - [ -0.0010530800000000, -0.0005526800000000, 0.0003011600000000 ] - [ -0.0003087100000000, -0.0000791100000000, 0.0001325500000000 ] - [ -0.0008213700000000, -0.0002877700000000, -0.0003542300000000 ] - [ 0.0002170300000000, 0.0002044200000000, 0.0004207500000000 ] - [ 0.0003795600000000, -0.0004131700000000, 0.0001067900000000 ] - [ 0.0003163500000000, 0.0003068900000000, 0.0001719700000000 ] - [ 0.0004999300000000, -0.0005851100000000, -0.0001826000000000 ] - [ -0.0001860800000000, 0.0002671900000000, -0.0000293600000000 ] - [ -0.0000519100000000, -0.0004465400000000, -0.0001989300000000 ] - [ -0.0000892600000000, 0.0002197200000000, -0.0004944600000000 ] - [ -0.0000991100000000, -0.0003021600000000, -0.0001094500000000 ] - [ -0.0009635600000000, 0.0000471200000000, -0.0006064800000000 ] - [ 0.0020112200000000, 0.0000299300000000, -0.0000820900000000 ] - [ 0.0001780200000000, -0.0002800700000000, 0.0003002400000000 ] - [ 0.0002574800000000, -0.0003080300000000, 0.0000489700000000 ] - [ -0.0002307100000000, -0.0006322800000000, 0.0000240200000000 ] - [ -0.0001310200000000, 0.0000550700000000, 0.0000190900000000 ] - [ -0.0003195800000000, -0.0006761700000000, 0.0000932400000000 ] - [ -0.0002403100000000, 0.0000191900000000, 0.0000843400000000 ] - [ 0.0003609600000000, -0.0002280500000000, -0.0001555800000000 ] - [ 0.0000359600000000, -0.0004042900000000, 0.0001369600000000 ] - [ 0.0002691100000000, -0.0002754200000000, 0.0000716700000000 ] - [ 0.0002764700000000, -0.0003657700000000, 0.0001336300000000 ] - [ -0.0002672400000000, -0.0008260000000000, 0.0001462900000000 ] - [ -0.0003385500000000, 0.0008870800000000, -0.0000598900000000 ] - [ -0.0002615800000000, -0.0002950300000000, 0.0002130400000000 ] - [ -0.0002148100000000, 0.0007890700000000, 0.0001149900000000 ] - [ -0.0003798200000000, -0.0002571600000000, 0.0000205200000000 ] - [ -0.0002233200000000, 0.0007768000000000, 0.0002131600000000 ] - [ -0.0008361600000000, -0.0031275700000000, 0.0009041000000000 ] - [ -0.0002342600000000, 0.0013396900000000, 0.0000966100000000 ] - [ 0.0019335600000000, 0.0011268600000000, -0.0009045600000000 ] - [ -0.0010013000000000, 0.0006876400000000, 0.0005568400000000 ] - [ 0.0003105000000000, 0.0003296200000000, 0.0003059500000000 ] - [ 0.0001969100000000, 0.0002582200000000, -0.0000079300000000 ] - [ -0.0002105500000000, -0.0004678400000000, 0.0000779000000000 ] - [ -0.0002416000000000, -0.0001108800000000, 0.0000703600000000 ] - [ -0.0000984600000000, -0.0008578400000000, -0.0000050800000000 ] - [ -0.0002572600000000, 0.0002011200000000, 0.0000814400000000 ] - [ 0.0009266500000000, -0.0140725200000000, -0.0020738300000000 ] - [ 0.0002839600000000, 0.0057869600000000, -0.0017255900000000 ] - [ 0.0002503000000000, 0.0003277600000000, 0.0000382500000000 ] - [ 0.0001651300000000, 0.0003157600000000, 0.0003101700000000 ] - [ -0.0003005800000000, 0.0006328400000000, 0.0003660900000000 ] - [ 0.0016130700000000, -0.0004503000000000, 0.0013466000000000 ] - [ -0.0025490700000000, 0.0015415400000000, 0.0009124900000000 ] - [ 0.0019082500000000, -0.0002429200000000, 0.0001048000000000 ] - [ 0.0005275000000000, -0.0004869700000000, -0.0000412500000000 ] - [ -0.0004581900000000, 0.0001943800000000, 0.0018362200000000 ] - [ 0.0019696500000000, 0.0000162300000000, 0.0028608000000000 ] - [ -0.0012032300000000, 0.0016283600000000, -0.0034872900000000 ] - [ -0.0240842700000000, -0.0521003500000000, -0.0398242500000000 ] - [ -0.0000685800000000, 0.0048719600000000, -0.0001970800000000 ] - [ -0.0003644500000000, -0.0010391400000000, 0.0011014000000000 ] - [ -0.0000917500000000, 0.0005619600000000, 0.0006860000000000 ] - [ 0.0000789600000000, 0.0000653200000000, 0.0003513500000000 ] - [ 0.0000107200000000, 0.0009243300000000, 0.0004731500000000 ] - [ -0.0000283300000000, -0.0001902000000000, 0.0006949900000000 ] - [ -0.0001748500000000, 0.0006780000000000, 0.0008663000000000 ] - [ -0.0004493200000000, -0.0018009200000000, 0.0000895800000000 ] - [ -0.0001246600000000, 0.0005954800000000, -0.0001736800000000 ] - [ -0.0001237600000000, -0.0005972000000000, 0.0003184600000000 ] - [ -0.0001351600000000, 0.0000095800000000, 0.0002448000000000 ] - [ 0.0001965300000000, 0.0009395800000000, -0.0023953200000000 ] - [ -0.0024695100000000, 0.0037489800000000, 0.0052119800000000 ] - [ 0.0004655000000000, 0.0001963600000000, 0.0017584700000000 ] - [ 0.0000218400000000, 0.0006195200000000, -0.0008595100000000 ] - [ 0.0122800400000000, -0.0092524400000000, 0.0016736700000000 ] - [ -0.0001014200000000, 0.0029003500000000, -0.0000540000000000 ] - [ -0.0001533900000000, -0.0000544800000000, 0.0001631300000000 ] - [ -0.0001285900000000, 0.0006684600000000, 0.0002744100000000 ] - [ 0.0001920900000000, -0.0001566200000000, 0.0000619600000000 ] - [ 0.0003717500000000, -0.0006250300000000, -0.0000884400000000 ] - [ 0.0001363100000000, -0.0000723900000000, 0.0006949500000000 ] - [ 0.0000787700000000, -0.0005863800000000, -0.0003502400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0019116000000000, -0.0020397600000000, 0.0022266600000000 ] - [ 0.0011073800000000, 0.0004531000000000, 0.0018550600000000 ] - [ -0.0028641900000000, 0.0029217600000000, 0.0015827800000000 ] - [ -0.0017406500000000, -0.0021165600000000, 0.0007253100000000 ] - [ 0.0133923200000000, 0.0011735500000000, -0.0018384700000000 ] - [ 0.0009196000000000, 0.0001546500000000, -0.0013041600000000 ] - [ -0.0008007200000000, 0.0002154400000000, 0.0014815400000000 ] - [ -0.0004957700000000, 0.0003866300000000, 0.0010053100000000 ] - [ -0.0005075800000000, 0.0000516200000000, 0.0003976300000000 ] - [ -0.0003358600000000, 0.0002882200000000, 0.0004578600000000 ] - [ 0.0020402900000000, 0.0020360500000000, 0.0004221800000000 ] - [ 0.0013665800000000, -0.0000892500000000, 0.0007736700000000 ] - [ -0.0005320800000000, -0.0002557900000000, -0.0023991600000000 ] - [ 0.0003133700000000, -0.0000248900000000, -0.0012418700000000 ] - [ -0.0001332200000000, -0.0003125700000000, 0.0013626400000000 ] - [ -0.0001782700000000, -0.0002457800000000, 0.0010154600000000 ] - [ -0.1145308100000000, -0.0571352900000000, -0.2275520200000000 ] - [ -0.0016632600000000, -0.0000864900000000, -0.0031992900000000 ] - [ -0.0001661600000000, 0.0002048000000000, 0.0016020100000000 ] - [ -0.0002090400000000, 0.0003043000000000, 0.0005714100000000 ] - [ 0.0014860800000000, -0.0006582000000000, -0.0004833000000000 ] - [ 0.0014602900000000, 0.0002717800000000, -0.0003989900000000 ] - [ -0.0002664400000000, 0.0000364300000000, -0.0004808700000000 ] - [ 0.0000013400000000, -0.0003670900000000, -0.0003935200000000 ] - [ 0.0004974100000000, -0.0000562100000000, -0.0023564800000000 ] - [ -0.0003865800000000, 0.0000705300000000, -0.0017620600000000 ] - [ 0.0000397500000000, -0.0002290500000000, 0.0004897000000000 ] - [ -0.0000516100000000, -0.0001964500000000, 0.0002690800000000 ] - [ -0.0015600900000000, -0.0009918700000000, 0.0004697400000000 ] - [ -0.0014278400000000, 0.0010402400000000, 0.0006012100000000 ] - [ 0.0002507700000000, 0.0015597300000000, 0.0006052700000000 ] - [ 0.0006155000000000, -0.0006744900000000, 0.0004908700000000 ] - [ -0.0025056900000000, -0.0006345600000000, -0.0013857000000000 ] - [ -0.0007165500000000, 0.0007314100000000, -0.0011485200000000 ] - [ 0.0011016700000000, -0.0000001800000000, 0.0012161900000000 ] - [ 0.0007556200000000, -0.0007241100000000, 0.0005234600000000 ] - [ 0.0001590900000000, -0.0027830200000000, -0.0025164700000000 ] - [ 0.0058621000000000, 0.0163307700000000, 0.0065980400000000 ] - [ -0.0003957300000000, 0.0007764300000000, 0.0012203400000000 ] - [ -0.0003598300000000, 0.0000604300000000, 0.0011268800000000 ] - [ 0.0078362800000000, 0.0054795600000000, 0.0054755200000000 ] - [ 0.0001766100000000, -0.0011664600000000, -0.0000222400000000 ] - [ -0.0006551100000000, 0.0000604700000000, 0.0011618600000000 ] - [ -0.0000817300000000, 0.0004945500000000, 0.0006067500000000 ] - [ 0.0001166900000000, 0.0029148000000000, -0.0015709900000000 ] - [ 0.0038321100000000, -0.0059481000000000, 0.0007207600000000 ] - [ -0.0004428800000000, -0.0002835700000000, 0.0014153400000000 ] - [ -0.0004979800000000, -0.0000040700000000, 0.0013103100000000 ] - [ 0.0066428100000000, -0.0031852600000000, 0.0277043800000000 ] - [ 0.0003520600000000, 0.0015195100000000, -0.0005822800000000 ] - [ -0.0002020900000000, -0.0001441000000000, 0.0035690800000000 ] - [ 0.0001072000000000, -0.0001880000000000, 0.0011947900000000 ] - [ -0.0011800100000000, -0.0008838400000000, -0.0020136500000000 ] - [ -0.0006961900000000, -0.0005884100000000, -0.0017511100000000 ] - [ 0.0002212800000000, 0.0001517600000000, 0.0013668100000000 ] - [ 0.0001468300000000, 0.0003795700000000, 0.0013806600000000 ] - [ 0.0011991600000000, -0.0002739900000000, -0.0005943100000000 ] - [ 0.0007663600000000, -0.0004369900000000, -0.0006756500000000 ] - [ 0.0004919000000000, -0.0000229900000000, 0.0012003000000000 ] - [ 0.0003839100000000, 0.0002569800000000, 0.0010073100000000 ] - [ 0.0002646000000000, -0.0000429000000000, -0.0010497100000000 ] - [ 0.0002816300000000, 0.0003042900000000, -0.0011068600000000 ] - [ -0.0000295200000000, -0.0002889400000000, 0.0007610600000000 ] - [ -0.0000949100000000, -0.0003276800000000, 0.0006448900000000 ] - [ -0.0006000300000000, 0.0008279100000000, 0.0010782800000000 ] - [ -0.0011884000000000, -0.0014409500000000, 0.0010514900000000 ] - [ 0.0003917500000000, -0.0003330100000000, -0.0006865400000000 ] - [ 0.0003449300000000, -0.0002292200000000, -0.0006126600000000 ] - [ -0.0019814800000000, -0.0002183200000000, -0.0007189000000000 ] - [ -0.0006090400000000, -0.0004272000000000, 0.0001682600000000 ] - [ 0.0000919900000000, -0.0002973400000000, -0.0004784200000000 ] - [ -0.0001823100000000, -0.0003147400000000, -0.0002319700000000 ] - [ -0.0001550300000000, -0.0003075500000000, 0.0008131900000000 ] - [ -0.0002814000000000, -0.0003445100000000, 0.0007838500000000 ] - [ 0.0001649400000000, -0.0003093600000000, -0.0005020400000000 ] - [ 0.0001308100000000, -0.0003309000000000, -0.0004970600000000 ] - [ 0.0029312500000000, -0.0002508900000000, -0.0008824100000000 ] - [ 0.0002355700000000, 0.0004154900000000, 0.0002933700000000 ] - [ -0.0007574300000000, 0.0007162300000000, -0.0018576400000000 ] - [ -0.0002959000000000, 0.0001578400000000, -0.0004474200000000 ] - [ -0.0006827300000000, -0.0000924400000000, -0.0027169100000000 ] - [ -0.0002194500000000, 0.0003315700000000, -0.0005357100000000 ] - [ -0.0023337700000000, -0.0001989000000000, 0.0096809000000000 ] - [ -0.0001201900000000, 0.0000918600000000, 0.0004447000000000 ] - [ 0.0009165600000000, 0.0006426500000000, 0.0015854800000000 ] - [ 0.0009340000000000, 0.0001602500000000, 0.0016440700000000 ] - [ 0.0001377500000000, 0.0001927900000000, -0.0008672300000000 ] - [ 0.0001734200000000, 0.0003391500000000, -0.0007035500000000 ] - [ -0.0001845200000000, -0.0003089600000000, -0.0002303700000000 ] - [ -0.0002259700000000, -0.0002790400000000, -0.0001214600000000 ] - [ -0.0014052900000000, -0.0000094100000000, 0.0002587700000000 ] - [ -0.0005707200000000, -0.0004013200000000, 0.0002217300000000 ] - [ 0.0007390400000000, 0.0018059300000000, 0.0047860900000000 ] - [ 0.0012101700000000, 0.0028188700000000, 0.0033862100000000 ] - [ 0.0003476700000000, 0.0004192900000000, -0.0010672400000000 ] - [ 0.0003448300000000, 0.0002535600000000, -0.0008612800000000 ] - [ -0.0022228500000000, 0.0009634900000000, -0.0006919800000000 ] - [ -0.0016672800000000, -0.0001894600000000, -0.0008617500000000 ] - [ 0.0039198400000000, -0.0006775900000000, 0.0020542100000000 ] - [ 0.0026744500000000, 0.0016910100000000, 0.0016625700000000 ] - [ 0.0012700900000000, -0.0000081200000000, -0.0015697900000000 ] - [ 0.0009889300000000, -0.0008265800000000, -0.0014078400000000 ] - [ -0.0012752000000000, -0.0076506300000000, 0.0001407300000000 ] - [ -0.0015673600000000, 0.0016805400000000, -0.0025378400000000 ] - [ 0.0752609300000000, 0.0400561200000000, 0.1660230500000000 ] - [ -0.0002669200000000, 0.0007949900000000, 0.0039342000000000 ] - [ 0.0006790400000000, 0.0002335000000000, -0.0030529900000000 ] - [ 0.0002403300000000, -0.0008841100000000, -0.0013253700000000 ] - [ -0.0010851400000000, 0.0003396600000000, 0.0020619300000000 ] - [ -0.0006045900000000, 0.0000035700000000, 0.0020146000000000 ] - [ -0.0002481400000000, 0.0005044500000000, -0.0012294500000000 ] - [ -0.0001124900000000, 0.0004843200000000, -0.0008826900000000 ] - [ -0.0011185500000000, 0.0001832100000000, 0.0057984000000000 ] - [ -0.0005447300000000, -0.0003850400000000, 0.0016503200000000 ] - [ -0.0003931900000000, -0.0003174500000000, -0.0015657200000000 ] - [ -0.0003191700000000, -0.0004999900000000, -0.0011265200000000 ] - [ 0.0009242900000000, 0.0083315300000000, -0.0018235500000000 ] - [ 0.0021165300000000, -0.0029616000000000, -0.0036524200000000 ] - [ 0.0003651000000000, -0.0006704700000000, -0.0021567700000000 ] - [ 0.0004282300000000, 0.0009469800000000, -0.0013933800000000 ] - [ 0.0056961400000000, -0.0003731500000000, 0.0081133900000000 ] - [ 0.0005329200000000, -0.0004012200000000, 0.0020256600000000 ] - [ -0.0000645000000000, 0.0002720100000000, -0.0015986800000000 ] - [ -0.0001590800000000, 0.0004938200000000, -0.0010630800000000 ] - [ -0.0003581600000000, -0.0000909300000000, 0.0006794700000000 ] - [ -0.0004961000000000, -0.0005725800000000, 0.0006468900000000 ] - [ -0.0002421900000000, -0.0005587400000000, -0.0010438700000000 ] - [ -0.0000439900000000, -0.0002132700000000, -0.0007817500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0018807100000000, 0.0016425600000000, -0.0020955000000000 ] - [ -0.0010696300000000, -0.0008348300000000, -0.0017482600000000 ] - [ 0.0029214300000000, -0.0033224300000000, -0.0014677400000000 ] - [ 0.0017485500000000, 0.0017494100000000, -0.0005988000000000 ] - [ -0.0133465100000000, -0.0007746200000000, 0.0018899700000000 ] - [ -0.0009674500000000, 0.0002364400000000, 0.0014089900000000 ] - [ 0.0007717400000000, 0.0001716600000000, -0.0013709700000000 ] - [ 0.0004514600000000, 0.0000009000000000, -0.0008984800000000 ] - [ 0.0005449700000000, 0.0003322400000000, -0.0002878200000000 ] - [ 0.0003654500000000, 0.0000947500000000, -0.0003518500000000 ] - [ -0.0020281300000000, -0.0016600400000000, -0.0003028800000000 ] - [ -0.0013402800000000, 0.0004663000000000, -0.0006468800000000 ] - [ 0.0005724700000000, -0.0001195900000000, 0.0024506100000000 ] - [ -0.0003381800000000, -0.0003593300000000, 0.0013506200000000 ] - [ 0.0000937300000000, -0.0000732500000000, -0.0012508100000000 ] - [ 0.0001549100000000, -0.0001357300000000, -0.0008991400000000 ] - [ 0.1072155200000000, 0.0542295500000000, 0.2187180900000000 ] - [ 0.0007546900000000, 0.0002620300000000, 0.0016964200000000 ] - [ -0.0007337100000000, -0.0000182700000000, -0.0030757700000000 ] - [ -0.0006840400000000, -0.0001159700000000, -0.0020375500000000 ] - [ -0.0005768200000000, 0.0004752900000000, -0.0010029500000000 ] - [ -0.0005503900000000, -0.0004445100000000, -0.0011052500000000 ] - [ 0.0011717200000000, -0.0002152800000000, -0.0010069500000000 ] - [ 0.0009068100000000, 0.0001978100000000, -0.0011065500000000 ] - [ -0.0013849800000000, -0.0001235800000000, 0.0008769900000000 ] - [ -0.0005199700000000, -0.0002518200000000, 0.0002730100000000 ] - [ -0.0009387100000000, 0.0000466800000000, -0.0019693800000000 ] - [ -0.0008523100000000, 0.0000153100000000, -0.0017517400000000 ] - [ 0.0024498600000000, 0.0011545900000000, -0.0019662500000000 ] - [ 0.0023239800000000, -0.0008557800000000, -0.0020789700000000 ] - [ 0.0006540200000000, -0.0013880000000000, -0.0020950900000000 ] - [ 0.0002692700000000, 0.0008683700000000, -0.0019321000000000 ] - [ 0.0026990300000000, 0.0004942200000000, 0.0009608600000000 ] - [ 0.0009043400000000, -0.0008777800000000, 0.0007212300000000 ] - [ -0.0009121900000000, -0.0001285900000000, -0.0016459500000000 ] - [ -0.0005657500000000, 0.0005942200000000, -0.0009515800000000 ] - [ -0.0003400800000000, 0.0028877300000000, 0.0020633100000000 ] - [ -0.0059795000000000, -0.0160628000000000, -0.0070602200000000 ] - [ 0.0002116400000000, -0.0006413600000000, -0.0016544200000000 ] - [ 0.0001753100000000, 0.0000618000000000, -0.0015603000000000 ] - [ -0.0077060300000000, -0.0053690400000000, -0.0059176300000000 ] - [ 0.0000138800000000, 0.0013117400000000, -0.0004053300000000 ] - [ 0.0008340100000000, 0.0000690900000000, -0.0015900100000000 ] - [ 0.0002707700000000, -0.0003286900000000, -0.0010477600000000 ] - [ -0.0009470100000000, -0.0026387000000000, 0.0017464800000000 ] - [ -0.0046466800000000, 0.0061884500000000, -0.0004996200000000 ] - [ -0.0003980100000000, 0.0005566700000000, -0.0012604700000000 ] - [ -0.0003327800000000, 0.0002711100000000, -0.0011360100000000 ] - [ -0.0056931000000000, 0.0033891100000000, -0.0269765600000000 ] - [ 0.0004689400000000, -0.0012532500000000, 0.0007814100000000 ] - [ 0.0010272300000000, 0.0004041500000000, -0.0033875600000000 ] - [ 0.0007151800000000, 0.0004541300000000, -0.0010001400000000 ] - [ 0.0003495000000000, 0.0006185200000000, 0.0021976300000000 ] - [ -0.0001469400000000, 0.0003135500000000, 0.0018952000000000 ] - [ -0.0010512100000000, -0.0004249600000000, -0.0012010800000000 ] - [ -0.0009738900000000, -0.0006415900000000, -0.0011962300000000 ] - [ -0.0003544000000000, 0.0000058100000000, 0.0007596300000000 ] - [ 0.0000673900000000, 0.0001629600000000, 0.0008424600000000 ] - [ 0.0003346700000000, -0.0002455100000000, -0.0010122800000000 ] - [ 0.0004542400000000, -0.0005292200000000, -0.0008498600000000 ] - [ -0.0004409200000000, -0.0001048400000000, 0.0006082900000000 ] - [ -0.0004605900000000, -0.0003920600000000, 0.0006817100000000 ] - [ -0.0001562900000000, 0.0001470200000000, -0.0011899600000000 ] - [ -0.0000890700000000, 0.0002029500000000, -0.0010765900000000 ] - [ 0.0010824700000000, -0.0014118500000000, -0.0009386300000000 ] - [ 0.0016727800000000, 0.0008609100000000, -0.0009229700000000 ] - [ 0.0000917400000000, -0.0002472500000000, 0.0008170700000000 ] - [ 0.0001364700000000, -0.0003532600000000, 0.0007451000000000 ] - [ 0.0014762000000000, -0.0004208200000000, 0.0008086200000000 ] - [ 0.0001106900000000, -0.0002058600000000, -0.0000824900000000 ] - [ -0.0005899700000000, -0.0003376900000000, 0.0005610800000000 ] - [ -0.0003128200000000, -0.0003203500000000, 0.0003122800000000 ] - [ 0.0006470600000000, -0.0003318600000000, -0.0007310300000000 ] - [ 0.0007690000000000, -0.0002862600000000, -0.0006961700000000 ] - [ 0.0003292200000000, -0.0003271500000000, 0.0005848700000000 ] - [ 0.0003658500000000, -0.0003053700000000, 0.0005826300000000 ] - [ -0.0033986500000000, 0.0008795200000000, 0.0009682700000000 ] - [ -0.0007288500000000, 0.0002207600000000, -0.0002093300000000 ] - [ 0.0002685300000000, -0.0000814400000000, 0.0019463200000000 ] - [ -0.0001968400000000, 0.0004779200000000, 0.0005282300000000 ] - [ 0.0001920800000000, 0.0006703700000000, 0.0028397300000000 ] - [ -0.0002626800000000, 0.0002509800000000, 0.0006713900000000 ] - [ 0.0021829300000000, 0.0008500300000000, -0.0103243900000000 ] - [ -0.0003630000000000, 0.0004888000000000, -0.0003158600000000 ] - [ -0.0004314200000000, -0.0000712400000000, -0.0014461500000000 ] - [ -0.0004509700000000, 0.0004304300000000, -0.0015022200000000 ] - [ 0.0003497000000000, 0.0003892100000000, 0.0009956800000000 ] - [ 0.0003099800000000, 0.0002394300000000, 0.0008376100000000 ] - [ -0.0002975600000000, -0.0002743200000000, 0.0003669500000000 ] - [ -0.0002606200000000, -0.0003014500000000, 0.0002545500000000 ] - [ 0.0009197000000000, -0.0005732500000000, -0.0001324400000000 ] - [ 0.0000843900000000, -0.0001787200000000, -0.0000935200000000 ] - [ -0.0002441900000000, -0.0011632800000000, -0.0046745000000000 ] - [ -0.0007123300000000, -0.0021650500000000, -0.0033090300000000 ] - [ 0.0001425800000000, 0.0002173800000000, 0.0011501100000000 ] - [ 0.0001490900000000, 0.0003802700000000, 0.0009463300000000 ] - [ 0.0024816900000000, -0.0004396300000000, 0.0018957000000000 ] - [ 0.0019274100000000, 0.0007007900000000, 0.0020667400000000 ] - [ -0.0036635700000000, 0.0012020400000000, -0.0008632300000000 ] - [ -0.0023991300000000, -0.0011643300000000, -0.0004500600000000 ] - [ -0.0009912600000000, -0.0005119100000000, 0.0027769500000000 ] - [ -0.0007129000000000, 0.0002889600000000, 0.0026072400000000 ] - [ 0.0015582300000000, 0.0071346300000000, 0.0010509200000000 ] - [ 0.0018447200000000, -0.0022060500000000, 0.0036855000000000 ] - [ -0.0698078900000000, -0.0376234500000000, -0.1572369800000000 ] - [ 0.0000090100000000, -0.0013049400000000, -0.0027321200000000 ] - [ -0.0009548500000000, -0.0007549800000000, 0.0042481700000000 ] - [ -0.0005066500000000, 0.0003608300000000, 0.0025123100000000 ] - [ 0.0007765600000000, 0.0001765100000000, -0.0008637800000000 ] - [ 0.0003321100000000, 0.0005044900000000, -0.0008066100000000 ] - [ -0.0000147800000000, 0.0000213800000000, 0.0024234100000000 ] - [ -0.0001604400000000, 0.0000357800000000, 0.0020877200000000 ] - [ 0.0008230900000000, -0.0008483800000000, -0.0055911400000000 ] - [ 0.0002462400000000, -0.0002773300000000, -0.0014401300000000 ] - [ 0.0000917600000000, -0.0003483700000000, 0.0017766100000000 ] - [ 0.0000206000000000, -0.0001682700000000, 0.0013360600000000 ] - [ -0.0006145300000000, -0.0076045000000000, 0.0020453200000000 ] - [ -0.0018156200000000, 0.0036279100000000, 0.0038699700000000 ] - [ -0.0000653300000000, 0.0013474900000000, 0.0023689700000000 ] - [ -0.0001171700000000, -0.0002840500000000, 0.0016070500000000 ] - [ -0.0059355600000000, 0.0009961400000000, -0.0077992700000000 ] - [ -0.0008318600000000, 0.0010619700000000, -0.0018103500000000 ] - [ -0.0002328600000000, 0.0003920900000000, 0.0018082600000000 ] - [ -0.0001444300000000, 0.0001681600000000, 0.0012740900000000 ] - [ 0.0006581300000000, -0.0005754300000000, -0.0004620000000000 ] - [ 0.0007920400000000, -0.0000938500000000, -0.0004245200000000 ] - [ 0.0005447100000000, -0.0001038600000000, 0.0012544900000000 ] - [ 0.0003415600000000, -0.0004550900000000, 0.0009909200000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002290100000000, -0.0001089100000000, 0.0000939400000000 ] - [ -0.0002627000000000, -0.0002247200000000, 0.0000388700000000 ] - [ -0.0013315300000000, 0.0015988400000000, -0.0002097400000000 ] - [ 0.0101801800000000, -0.0232083400000000, 0.0060908100000000 ] - [ -0.0015396100000000, 0.0002363800000000, -0.0009324000000000 ] - [ -0.0009411100000000, 0.0005335700000000, 0.0005759200000000 ] - [ -0.0014170200000000, 0.0004193500000000, 0.0006514000000000 ] - [ -0.0009368500000000, 0.0003471700000000, 0.0002603200000000 ] - [ 0.0003186500000000, 0.0001536200000000, 0.0002929100000000 ] - [ 0.0003740000000000, 0.0003339700000000, 0.0002596000000000 ] - [ 0.0009637500000000, -0.0001136900000000, -0.0000660200000000 ] - [ 0.0027294700000000, 0.0013055700000000, -0.0001920900000000 ] - [ 0.0026101200000000, -0.0001566400000000, 0.0004756900000000 ] - [ 0.0005135600000000, -0.0001383700000000, -0.0001099700000000 ] - [ 0.0012215400000000, -0.0002516000000000, -0.0004373600000000 ] - [ 0.0005486300000000, -0.0000905900000000, 0.0000244500000000 ] - [ 0.0012859700000000, 0.0007285600000000, -0.0033250900000000 ] - [ -0.0003864900000000, -0.0004373700000000, -0.0015536500000000 ] - [ -0.0000982200000000, 0.0002770200000000, 0.0002721600000000 ] - [ -0.0003158400000000, 0.0000510400000000, -0.0000662000000000 ] - [ 0.0000826800000000, -0.0001488800000000, -0.0004309700000000 ] - [ 0.0000811900000000, -0.0000833500000000, -0.0004793700000000 ] - [ -0.0006451200000000, -0.0008690100000000, -0.0009939400000000 ] - [ -0.0061600100000000, 0.0082230400000000, -0.0066536100000000 ] - [ 0.0064433400000000, -0.0023510900000000, 0.0070741600000000 ] - [ -0.0003024400000000, -0.0000176600000000, -0.0006593800000000 ] - [ -0.0006911800000000, -0.0002247000000000, -0.0014826400000000 ] - [ -0.0005474500000000, 0.0000154200000000, -0.0009122400000000 ] - [ 0.0007158800000000, 0.0000773000000000, -0.0007459300000000 ] - [ 0.0007805200000000, 0.0000938100000000, -0.0007958600000000 ] - [ 0.0013111700000000, 0.0001282200000000, -0.0011181300000000 ] - [ 0.0029669500000000, 0.0000017100000000, -0.0010732400000000 ] - [ -0.0626914000000000, 0.0344763500000000, -0.0214062900000000 ] - [ -0.0009892900000000, -0.0001458900000000, -0.0008399900000000 ] - [ -0.0001822800000000, -0.0000877600000000, -0.0000948100000000 ] - [ -0.0000577100000000, -0.0000866300000000, -0.0000978900000000 ] - [ -0.0003817600000000, 0.0001475200000000, -0.0003848700000000 ] - [ -0.0002076800000000, -0.0002768800000000, -0.0011756600000000 ] - [ -0.0003854000000000, 0.0000744300000000, 0.0002888000000000 ] - [ -0.0002083900000000, 0.0004621700000000, 0.0013343700000000 ] - [ 0.0014005500000000, 0.0001443800000000, -0.0002912500000000 ] - [ 0.0011092500000000, 0.0001521800000000, -0.0003610500000000 ] - [ 0.0003698000000000, 0.0001021800000000, -0.0001051300000000 ] - [ 0.0002888200000000, 0.0001318600000000, -0.0001310100000000 ] - [ 0.0000938900000000, 0.0001052200000000, 0.0000193500000000 ] - [ 0.0010995900000000, 0.0001030200000000, -0.0000907500000000 ] - [ -0.0001672100000000, 0.0000635900000000, 0.0002271500000000 ] - [ -0.0000889400000000, 0.0001108200000000, 0.0002441900000000 ] - [ 0.0003638500000000, 0.0004197700000000, -0.0006498300000000 ] - [ 0.0002537000000000, 0.0000236400000000, -0.0000208500000000 ] - [ 0.0013568600000000, 0.0011735200000000, 0.0024282200000000 ] - [ 0.0005529000000000, -0.0016134900000000, 0.0020119600000000 ] - [ -0.0024809800000000, -0.0028705800000000, -0.0000384100000000 ] - [ -0.0078167600000000, 0.0071808600000000, 0.0027847000000000 ] - [ -0.0006529900000000, -0.0001078100000000, 0.0002015900000000 ] - [ -0.0006619000000000, -0.0001253800000000, 0.0001127100000000 ] - [ 0.0005702200000000, 0.0001625000000000, 0.0016818100000000 ] - [ 0.0004700500000000, -0.0001797600000000, 0.0002286500000000 ] - [ 0.0022488400000000, -0.0005318000000000, -0.0029808200000000 ] - [ 0.0006173100000000, -0.0000267800000000, -0.0000976000000000 ] - [ 0.0003207800000000, -0.0013784600000000, 0.0009318600000000 ] - [ 0.0001429200000000, 0.0004093100000000, 0.0000675300000000 ] - [ 0.0001419200000000, -0.0005688700000000, -0.0005847100000000 ] - [ 0.0003182600000000, 0.0005551100000000, -0.0007285800000000 ] - [ 0.0006542200000000, -0.0002714500000000, -0.0001747900000000 ] - [ 0.0010223600000000, -0.0001253700000000, 0.0000241600000000 ] - [ 0.0006614200000000, -0.0003358200000000, 0.0000987300000000 ] - [ 0.0011770100000000, -0.0000913800000000, 0.0001815900000000 ] - [ 0.0001855800000000, -0.0003169300000000, -0.0001606100000000 ] - [ -0.0001279700000000, -0.0003151900000000, -0.0000638700000000 ] - [ 0.0040127700000000, -0.0024811200000000, -0.0044827300000000 ] - [ 0.0003599500000000, -0.0005553100000000, -0.0000145500000000 ] - [ 0.0000260400000000, 0.0003683200000000, 0.0000594500000000 ] - [ -0.0015739000000000, -0.0025125200000000, -0.0015824100000000 ] - [ 0.0002874400000000, -0.0002585900000000, 0.0000950100000000 ] - [ 0.0002657600000000, -0.0003817000000000, 0.0002039700000000 ] - [ -0.0006001100000000, 0.0002928800000000, 0.0000174000000000 ] - [ -0.0003832800000000, 0.0003428200000000, 0.0000381600000000 ] - [ -0.0013118200000000, 0.0001945400000000, -0.0001204900000000 ] - [ -0.0007532100000000, 0.0004935000000000, -0.0000017200000000 ] - [ -0.0001851800000000, 0.0002703800000000, 0.0000118600000000 ] - [ -0.0001894300000000, 0.0003097100000000, -0.0000091600000000 ] - [ 0.0133185600000000, 0.0026991200000000, 0.0012211900000000 ] - [ -0.0000719900000000, 0.0017053600000000, 0.0004788300000000 ] - [ -0.0001366900000000, 0.0004013600000000, 0.0001218200000000 ] - [ -0.0002104800000000, 0.0001621100000000, 0.0001289500000000 ] - [ -0.0001126300000000, 0.0003167400000000, -0.0000062600000000 ] - [ -0.0003235600000000, 0.0002239400000000, -0.0000635600000000 ] - [ -0.0003079700000000, -0.0002806900000000, -0.0000736500000000 ] - [ -0.0002819300000000, -0.0002811900000000, 0.0000056300000000 ] - [ -0.0045942100000000, 0.0010457600000000, 0.0005040200000000 ] - [ -0.0004868800000000, -0.0004677000000000, 0.0000621000000000 ] - [ 0.0001527900000000, -0.0002370200000000, 0.0003812800000000 ] - [ -0.0009326200000000, 0.0012497700000000, 0.0018841400000000 ] - [ 0.0002016600000000, 0.0002573600000000, -0.0001787200000000 ] - [ 0.0001980700000000, 0.0003947600000000, -0.0002733400000000 ] - [ 0.0005273100000000, 0.0003069900000000, 0.0003181800000000 ] - [ 0.0006354700000000, 0.0003381900000000, 0.0003745900000000 ] - [ 0.0036217300000000, 0.0004302900000000, 0.0020006500000000 ] - [ 0.0411445600000000, -0.0160988800000000, 0.0033333600000000 ] - [ -0.0003157800000000, -0.0002392000000000, 0.0004574000000000 ] - [ -0.0003510000000000, -0.0002888100000000, 0.0004901600000000 ] - [ -0.0012896300000000, -0.0002836800000000, 0.0009267700000000 ] - [ -0.0034807600000000, -0.0002550300000000, 0.0012111200000000 ] - [ 0.0010635400000000, -0.0003857000000000, 0.0033134400000000 ] - [ 0.0010115900000000, -0.0001536800000000, 0.0011319000000000 ] - [ 0.0009437400000000, -0.0006382900000000, -0.0020618600000000 ] - [ 0.0010675900000000, 0.0000524300000000, -0.0009965600000000 ] - [ -0.0027766200000000, 0.0017489900000000, -0.0039719200000000 ] - [ -0.0006989300000000, -0.0000671200000000, 0.0004820200000000 ] - [ -0.0013446800000000, 0.0014048100000000, 0.0028005400000000 ] - [ -0.0006714000000000, -0.0002986400000000, 0.0010076300000000 ] - [ 0.0077676600000000, -0.0086336700000000, 0.0163084900000000 ] - [ -0.0000744900000000, -0.0013779300000000, 0.0000704600000000 ] - [ 0.0005381700000000, -0.0003336100000000, -0.0000827500000000 ] - [ 0.0001640500000000, -0.0003728700000000, 0.0000168500000000 ] - [ 0.0000318000000000, 0.0000777900000000, 0.0002763300000000 ] - [ -0.0000438000000000, 0.0006019800000000, 0.0004967300000000 ] - [ -0.0003933800000000, -0.0008192600000000, -0.0000156000000000 ] - [ -0.0033693800000000, 0.0009027600000000, -0.0045608400000000 ] - [ -0.0024644700000000, 0.0002389100000000, 0.0005571300000000 ] - [ -0.0007162500000000, 0.0005017100000000, 0.0003534600000000 ] - [ -0.0008608400000000, 0.0002831800000000, 0.0000448300000000 ] - [ -0.0005571500000000, 0.0003853800000000, -0.0000275900000000 ] - [ 0.0003722700000000, -0.0000185600000000, -0.0004828000000000 ] - [ 0.0002712400000000, -0.0007991800000000, -0.0003965300000000 ] - [ 0.0000228900000000, 0.0000843800000000, 0.0002214900000000 ] - [ -0.0017846600000000, -0.0022081900000000, 0.0017347100000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002439200000000, -0.0002691500000000, 0.0000251100000000 ] - [ 0.0003037800000000, -0.0001593900000000, 0.0000733300000000 ] - [ 0.0013956700000000, -0.0019974100000000, 0.0003208800000000 ] - [ -0.0102813600000000, 0.0230813000000000, -0.0060164600000000 ] - [ 0.0015328700000000, 0.0001405800000000, 0.0010286200000000 ] - [ 0.0008937200000000, -0.0001496200000000, -0.0004780100000000 ] - [ 0.0013813500000000, -0.0000314000000000, -0.0005348700000000 ] - [ 0.0008889700000000, 0.0000374900000000, -0.0001505300000000 ] - [ -0.0002686400000000, 0.0002290400000000, -0.0001767800000000 ] - [ -0.0003305200000000, 0.0000512000000000, -0.0001476100000000 ] - [ -0.0009519400000000, 0.0004815700000000, 0.0001836700000000 ] - [ -0.0027092900000000, -0.0009159300000000, 0.0003041600000000 ] - [ -0.0026439500000000, -0.0002283200000000, -0.0003608600000000 ] - [ -0.0005505900000000, -0.0002463000000000, 0.0002246100000000 ] - [ -0.0012576000000000, -0.0001341000000000, 0.0005455600000000 ] - [ -0.0005728100000000, -0.0002898800000000, 0.0000940700000000 ] - [ -0.0021897800000000, -0.0005509600000000, 0.0018726300000000 ] - [ -0.0005031900000000, 0.0006145500000000, 0.0000632500000000 ] - [ -0.0007918100000000, -0.0000903000000000, -0.0017441300000000 ] - [ -0.0005661600000000, 0.0001390000000000, -0.0013929200000000 ] - [ 0.0008115700000000, -0.0000363400000000, -0.0010427600000000 ] - [ 0.0008161200000000, -0.0000895900000000, -0.0010116900000000 ] - [ 0.0015376500000000, 0.0006817000000000, -0.0004903500000000 ] - [ 0.0070002600000000, -0.0084577800000000, 0.0051854200000000 ] - [ -0.0072801000000000, 0.0021500000000000, -0.0084780400000000 ] - [ -0.0006121200000000, -0.0001739100000000, -0.0008284600000000 ] - [ -0.0001990000000000, 0.0000398200000000, 0.0000075200000000 ] - [ -0.0003519300000000, -0.0001969100000000, -0.0005661100000000 ] - [ 0.0001874600000000, 0.0000923700000000, -0.0007495200000000 ] - [ 0.0001166000000000, 0.0000893500000000, -0.0006722600000000 ] - [ -0.0004040800000000, 0.0000441300000000, -0.0003722200000000 ] - [ -0.0020772300000000, 0.0001916900000000, -0.0003725000000000 ] - [ 0.0638321500000000, -0.0333729800000000, 0.0209778700000000 ] - [ 0.0011811900000000, -0.0000258000000000, 0.0004135700000000 ] - [ 0.0003644100000000, -0.0000444500000000, -0.0003412000000000 ] - [ 0.0002434100000000, -0.0000409300000000, -0.0003312500000000 ] - [ 0.0002084500000000, -0.0000385100000000, -0.0000507600000000 ] - [ 0.0000294400000000, 0.0004147300000000, 0.0007467900000000 ] - [ 0.0002053100000000, 0.0000666100000000, -0.0007289100000000 ] - [ 0.0000279400000000, -0.0003362800000000, -0.0017712000000000 ] - [ -0.0012111000000000, -0.0000282100000000, -0.0001363600000000 ] - [ -0.0009171600000000, 0.0000099600000000, -0.0000771100000000 ] - [ -0.0001818600000000, 0.0000308100000000, -0.0003272400000000 ] - [ -0.0000968700000000, 0.0000491200000000, -0.0003122300000000 ] - [ -0.0009296600000000, 0.0001694100000000, 0.0001355000000000 ] - [ -0.0019293800000000, 0.0001706600000000, 0.0002540800000000 ] - [ -0.0006721900000000, 0.0002152300000000, -0.0000792500000000 ] - [ -0.0007391000000000, 0.0001570400000000, -0.0000719000000000 ] - [ 0.0004801300000000, -0.0001426500000000, 0.0008158600000000 ] - [ 0.0005697600000000, 0.0002399200000000, 0.0002290200000000 ] - [ -0.0005293600000000, -0.0009083800000000, -0.0022556200000000 ] - [ 0.0002708800000000, 0.0018822100000000, -0.0018188900000000 ] - [ 0.0016428300000000, 0.0025743200000000, 0.0002198500000000 ] - [ 0.0069157800000000, -0.0075738700000000, -0.0026847400000000 ] - [ -0.0001851400000000, -0.0001755800000000, -0.0000489700000000 ] - [ -0.0001663400000000, -0.0001384700000000, 0.0000715800000000 ] - [ 0.0002638600000000, -0.0004285000000000, -0.0015005800000000 ] - [ 0.0003665700000000, -0.0001010000000000, -0.0000705600000000 ] - [ -0.0014131600000000, 0.0002651200000000, 0.0031358000000000 ] - [ 0.0002221700000000, -0.0002583200000000, 0.0002437200000000 ] - [ -0.0005047800000000, 0.0012005500000000, -0.0013635100000000 ] - [ -0.0003227100000000, -0.0004705300000000, -0.0004941200000000 ] - [ -0.0003241300000000, 0.0004229000000000, 0.0001475200000000 ] - [ -0.0005068300000000, -0.0006820600000000, 0.0002963600000000 ] - [ -0.0001713900000000, -0.0003079200000000, 0.0003100300000000 ] - [ -0.0005442300000000, -0.0004568900000000, 0.0001132900000000 ] - [ -0.0001752400000000, -0.0002430200000000, 0.0000332100000000 ] - [ -0.0007009700000000, -0.0004897900000000, -0.0000561700000000 ] - [ -0.0006767800000000, -0.0003215400000000, 0.0002444000000000 ] - [ -0.0003680100000000, -0.0003190800000000, 0.0001485400000000 ] - [ -0.0045481500000000, 0.0018336100000000, 0.0045650300000000 ] - [ -0.0008544900000000, -0.0000703000000000, 0.0000896400000000 ] - [ 0.0004700800000000, -0.0010005700000000, 0.0000205400000000 ] - [ 0.0020648000000000, 0.0018512200000000, 0.0016556600000000 ] - [ 0.0002087000000000, -0.0003776000000000, -0.0000135500000000 ] - [ 0.0002339400000000, -0.0002573100000000, -0.0001200200000000 ] - [ 0.0001072200000000, 0.0003413000000000, 0.0000636100000000 ] - [ -0.0001113800000000, 0.0002944500000000, 0.0000406700000000 ] - [ 0.0008163600000000, 0.0004427100000000, 0.0002080000000000 ] - [ 0.0002602600000000, 0.0001434500000000, 0.0000849600000000 ] - [ -0.0002952600000000, 0.0003070600000000, 0.0001210600000000 ] - [ -0.0002903000000000, 0.0002695400000000, 0.0001469200000000 ] - [ -0.0147277700000000, -0.0024767400000000, -0.0011661100000000 ] - [ -0.0004143600000000, -0.0011218000000000, -0.0003485200000000 ] - [ 0.0006264100000000, 0.0001810800000000, 0.0000065700000000 ] - [ 0.0006916300000000, 0.0004165200000000, 0.0000034900000000 ] - [ 0.0005997900000000, 0.0002644000000000, 0.0001374000000000 ] - [ 0.0008056500000000, 0.0003514800000000, 0.0002021100000000 ] - [ -0.0001706500000000, -0.0002977600000000, 0.0002074600000000 ] - [ -0.0002014900000000, -0.0002963900000000, 0.0001271900000000 ] - [ 0.0040723900000000, -0.0016136500000000, -0.0003673100000000 ] - [ 0.0000098500000000, -0.0001099700000000, 0.0000662700000000 ] - [ 0.0003426400000000, 0.0008742100000000, -0.0003002700000000 ] - [ 0.0014233100000000, -0.0006261100000000, -0.0017984100000000 ] - [ 0.0002879300000000, 0.0003795600000000, 0.0002628900000000 ] - [ 0.0002964000000000, 0.0002415200000000, 0.0003572500000000 ] - [ -0.0002445300000000, 0.0002176700000000, 0.0008868900000000 ] - [ -0.0003683400000000, 0.0001784400000000, 0.0008235300000000 ] - [ -0.0033634300000000, 0.0001239600000000, -0.0008048300000000 ] - [ -0.0405469900000000, 0.0157437500000000, -0.0020323100000000 ] - [ 0.0005859800000000, -0.0002862300000000, 0.0007558200000000 ] - [ 0.0006214800000000, -0.0002556800000000, 0.0007063600000000 ] - [ 0.0015696300000000, -0.0002263900000000, 0.0002816300000000 ] - [ 0.0037602800000000, -0.0002834700000000, -0.0000249700000000 ] - [ -0.0013567100000000, -0.0001404600000000, -0.0021369700000000 ] - [ -0.0012799900000000, -0.0003531900000000, 0.0000609400000000 ] - [ -0.0012167600000000, 0.0001138100000000, 0.0032627100000000 ] - [ -0.0013362400000000, -0.0005778700000000, 0.0021822200000000 ] - [ 0.0025045800000000, -0.0012051000000000, 0.0051513900000000 ] - [ 0.0004366000000000, 0.0005655000000000, 0.0007340100000000 ] - [ 0.0010765300000000, -0.0008707200000000, -0.0015982400000000 ] - [ 0.0003997100000000, 0.0008241800000000, 0.0002002100000000 ] - [ -0.0083098000000000, 0.0079402600000000, -0.0160752800000000 ] - [ -0.0002223500000000, 0.0007599800000000, 0.0001523200000000 ] - [ -0.0008342300000000, -0.0003304500000000, 0.0002960100000000 ] - [ -0.0004607300000000, -0.0002956100000000, 0.0001922600000000 ] - [ 0.0002708600000000, 0.0005859100000000, -0.0000564900000000 ] - [ 0.0003489500000000, 0.0000656500000000, -0.0002846600000000 ] - [ 0.0006938600000000, 0.0014911500000000, 0.0002292200000000 ] - [ 0.0036753600000000, -0.0002354000000000, 0.0047732900000000 ] - [ 0.0021658900000000, 0.0004241700000000, -0.0003444600000000 ] - [ 0.0004140800000000, 0.0001610000000000, -0.0001444600000000 ] - [ 0.0005577800000000, 0.0003825200000000, 0.0001702800000000 ] - [ 0.0002517400000000, 0.0002750600000000, 0.0002394900000000 ] - [ -0.0000639800000000, -0.0006401900000000, 0.0006898000000000 ] - [ 0.0000319700000000, 0.0001224100000000, 0.0006133100000000 ] - [ 0.0002871900000000, -0.0007389200000000, -0.0000029900000000 ] - [ 0.0021223700000000, 0.0015100400000000, -0.0015077000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000273600000000, 0.0001150400000000, -0.0002315400000000 ] - [ -0.0000505200000000, -0.0004402600000000, -0.0001904100000000 ] - [ 0.0025915000000000, 0.0036777600000000, 0.0017341000000000 ] - [ -0.0178237500000000, 0.0144859000000000, -0.0054892900000000 ] - [ 0.0033326400000000, -0.0008518900000000, -0.0064883000000000 ] - [ -0.0017203200000000, 0.0026182300000000, 0.0020450700000000 ] - [ 0.0004441200000000, -0.0010316300000000, 0.0009585400000000 ] - [ -0.0002225500000000, 0.0014030400000000, -0.0008752400000000 ] - [ -0.0001167100000000, 0.0003932200000000, -0.0002563700000000 ] - [ -0.0000683800000000, -0.0000811900000000, -0.0001834600000000 ] - [ -0.0010544500000000, 0.0009122000000000, 0.0003427400000000 ] - [ 0.0018639900000000, -0.0005279700000000, 0.0008521200000000 ] - [ -0.0014693600000000, -0.0004463500000000, -0.0004925800000000 ] - [ 0.0002675500000000, 0.0000537200000000, 0.0003988400000000 ] - [ -0.0002039000000000, -0.0005602600000000, 0.0000389600000000 ] - [ 0.0002649200000000, 0.0004286200000000, -0.0001558600000000 ] - [ 0.0015950200000000, -0.0009942400000000, -0.0013100600000000 ] - [ -0.0010227700000000, 0.0012825800000000, 0.0000494700000000 ] - [ -0.0004220800000000, -0.0005693800000000, -0.0006730900000000 ] - [ -0.0006617900000000, 0.0004957900000000, -0.0013978800000000 ] - [ 0.0005199600000000, 0.0004953400000000, -0.0014498200000000 ] - [ 0.0005240900000000, -0.0005821600000000, -0.0007471400000000 ] - [ -0.0008382200000000, 0.0043593200000000, 0.0020904700000000 ] - [ 0.0083254900000000, 0.0168630700000000, -0.0170880400000000 ] - [ -0.0067858500000000, -0.0009466600000000, -0.0061879400000000 ] - [ 0.0012916400000000, 0.0021299600000000, 0.0004974200000000 ] - [ -0.0004846500000000, -0.0003966000000000, -0.0007352600000000 ] - [ -0.0005360900000000, 0.0004128400000000, -0.0011681800000000 ] - [ 0.0005447400000000, 0.0003313200000000, -0.0010150800000000 ] - [ 0.0005044900000000, -0.0001887800000000, -0.0009625500000000 ] - [ 0.0006701500000000, 0.0004805200000000, -0.0003858400000000 ] - [ -0.0010282900000000, -0.0002314800000000, -0.0007089400000000 ] - [ 0.0347419400000000, -0.3232201200000000, 0.0606423600000000 ] - [ 0.0000320500000000, 0.0082343200000000, -0.0001679300000000 ] - [ 0.0000699800000000, -0.0005857500000000, -0.0004859600000000 ] - [ 0.0000683300000000, 0.0005456900000000, -0.0005850000000000 ] - [ -0.0000864200000000, 0.0017339300000000, -0.0003158800000000 ] - [ 0.0003114800000000, -0.0022147600000000, -0.0000067800000000 ] - [ 0.0000059300000000, 0.0017472800000000, 0.0003412900000000 ] - [ -0.0004372500000000, -0.0022139300000000, -0.0019148500000000 ] - [ 0.0000034100000000, -0.0001352600000000, 0.0000563600000000 ] - [ 0.0000226000000000, 0.0008286600000000, 0.0002960200000000 ] - [ 0.0000561100000000, 0.0000479100000000, -0.0005137100000000 ] - [ 0.0000511400000000, -0.0000088200000000, -0.0004289900000000 ] - [ -0.0005128800000000, 0.0009788300000000, -0.0002207400000000 ] - [ -0.0004188800000000, -0.0010653700000000, 0.0014255200000000 ] - [ -0.0005225200000000, 0.0004731500000000, -0.0002368300000000 ] - [ -0.0004528700000000, -0.0000596000000000, -0.0002163500000000 ] - [ 0.0016352400000000, 0.0002797100000000, -0.0010347500000000 ] - [ 0.0000498000000000, 0.0001519300000000, 0.0005044600000000 ] - [ 0.0014248400000000, -0.0011515000000000, 0.0020014400000000 ] - [ -0.0000072500000000, 0.0026855100000000, -0.0019714400000000 ] - [ -0.0005759000000000, 0.0156632400000000, -0.0010649300000000 ] - [ 0.0040011600000000, 0.0279027400000000, 0.0144941000000000 ] - [ -0.0004185900000000, 0.0000174300000000, -0.0000243600000000 ] - [ -0.0005162000000000, -0.0004088600000000, -0.0006711300000000 ] - [ 0.0002444000000000, -0.0008687700000000, -0.0015141300000000 ] - [ 0.0003835200000000, 0.0004672300000000, 0.0006441300000000 ] - [ -0.0000181800000000, -0.0028591200000000, 0.0006997600000000 ] - [ 0.0004694900000000, 0.0018930500000000, 0.0003314700000000 ] - [ -0.0007112600000000, 0.0009670200000000, -0.0014277700000000 ] - [ 0.0004075500000000, -0.0004499500000000, 0.0005740500000000 ] - [ -0.0005307900000000, -0.0004765900000000, 0.0001953200000000 ] - [ 0.0011997300000000, 0.0009665600000000, -0.0015943900000000 ] - [ -0.0001543800000000, -0.0017602900000000, 0.0016285600000000 ] - [ 0.0006045900000000, 0.0014060700000000, -0.0020958100000000 ] - [ 0.0000537300000000, -0.0008003300000000, -0.0007896000000000 ] - [ 0.0007410800000000, 0.0003206200000000, 0.0023569200000000 ] - [ -0.0000535100000000, -0.0001501000000000, 0.0010034100000000 ] - [ -0.0003381100000000, -0.0005263200000000, -0.0002765000000000 ] - [ -0.0023536000000000, 0.0069705600000000, 0.0067344100000000 ] - [ -0.0003710900000000, -0.0033802000000000, 0.0005834500000000 ] - [ 0.0017010200000000, -0.0018624900000000, 0.0004419000000000 ] - [ -0.0019918800000000, 0.0015438900000000, -0.0014596100000000 ] - [ 0.0002814000000000, -0.0005360200000000, 0.0000589200000000 ] - [ 0.0001728700000000, -0.0000477900000000, 0.0004759800000000 ] - [ -0.0002575500000000, 0.0004843900000000, 0.0003441100000000 ] - [ -0.0002505600000000, 0.0001707000000000, -0.0000180100000000 ] - [ -0.0003214200000000, 0.0010862800000000, -0.0000365400000000 ] - [ -0.0000290200000000, -0.0003698300000000, 0.0000106000000000 ] - [ -0.0002853500000000, 0.0004183700000000, 0.0003962800000000 ] - [ -0.0002266800000000, 0.0001746900000000, 0.0001710900000000 ] - [ 0.0030108700000000, 0.0059684700000000, -0.0002124900000000 ] - [ 0.0002295500000000, -0.0027264900000000, -0.0000841500000000 ] - [ 0.0003444500000000, -0.0001870400000000, 0.0001322300000000 ] - [ 0.0002581100000000, 0.0007538100000000, -0.0001232600000000 ] - [ 0.0002369100000000, 0.0000758700000000, -0.0000933000000000 ] - [ 0.0002347900000000, 0.0005219900000000, 0.0004832700000000 ] - [ -0.0001784300000000, -0.0001947400000000, 0.0003362300000000 ] - [ -0.0002669800000000, -0.0003978100000000, 0.0001956700000000 ] - [ 0.0023686400000000, 0.0010635000000000, -0.0007554700000000 ] - [ -0.0008107100000000, -0.0015506800000000, 0.0000809800000000 ] - [ -0.0009040900000000, -0.0005857600000000, 0.0005649100000000 ] - [ 0.0019106500000000, 0.0009358200000000, -0.0019236000000000 ] - [ 0.0002109400000000, 0.0001882700000000, 0.0000696700000000 ] - [ 0.0003285700000000, 0.0004066100000000, 0.0004342300000000 ] - [ -0.0000101600000000, -0.0005314000000000, 0.0011888400000000 ] - [ 0.0003249300000000, 0.0010723300000000, 0.0011903000000000 ] - [ -0.0025637200000000, -0.0114862700000000, -0.0055693800000000 ] - [ -0.0182347500000000, 0.2208495300000000, -0.0236395300000000 ] - [ 0.0002729400000000, -0.0003778200000000, 0.0011024800000000 ] - [ 0.0001815500000000, -0.0000804800000000, 0.0009767300000000 ] - [ 0.0008174100000000, -0.0005839700000000, 0.0007953100000000 ] - [ -0.0002214100000000, -0.0006380000000000, -0.0011434900000000 ] - [ -0.0048596500000000, 0.0028017200000000, 0.0019654200000000 ] - [ 0.0013252300000000, -0.0020598100000000, -0.0003326400000000 ] - [ -0.0004076400000000, 0.0031670800000000, -0.0004654200000000 ] - [ -0.0001571500000000, -0.0025007700000000, 0.0021412100000000 ] - [ 0.0018677300000000, -0.0007812100000000, 0.0043896900000000 ] - [ -0.0008747200000000, 0.0002052300000000, -0.0010347300000000 ] - [ 0.0001250900000000, 0.0008998400000000, 0.0006224700000000 ] - [ -0.0004230800000000, -0.0016969000000000, 0.0008836100000000 ] - [ -0.0072283700000000, 0.0198333400000000, -0.0258220600000000 ] - [ -0.0005160000000000, -0.0103491000000000, -0.0015453100000000 ] - [ -0.0000071700000000, -0.0001653200000000, 0.0000517000000000 ] - [ -0.0002265600000000, -0.0005898000000000, 0.0008626200000000 ] - [ 0.0000212500000000, -0.0004005900000000, 0.0004340400000000 ] - [ 0.0001851200000000, 0.0008059300000000, 0.0002777900000000 ] - [ -0.0013079900000000, -0.0002979000000000, -0.0019649100000000 ] - [ 0.0042703800000000, 0.0003437400000000, 0.0056964300000000 ] - [ -0.0005318700000000, 0.0017169600000000, -0.0007802600000000 ] - [ 0.0000927600000000, -0.0007428900000000, -0.0000730800000000 ] - [ -0.0001076100000000, 0.0006516200000000, 0.0002544300000000 ] - [ -0.0000690200000000, 0.0000207200000000, 0.0005427000000000 ] - [ 0.0002218000000000, -0.0012632400000000, 0.0007272100000000 ] - [ 0.0001126800000000, 0.0007919100000000, 0.0001068300000000 ] - [ 0.0022268800000000, -0.0018696800000000, -0.0012911600000000 ] - [ -0.0063666500000000, 0.0028857400000000, 0.0021924100000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000406500000000, -0.0004897300000000, 0.0003504600000000 ] - [ 0.0000943200000000, 0.0000517400000000, 0.0003040600000000 ] - [ -0.0025592200000000, -0.0040769700000000, -0.0016229700000000 ] - [ 0.0175603200000000, -0.0147089900000000, 0.0055678800000000 ] - [ -0.0033127800000000, 0.0012486200000000, 0.0065696000000000 ] - [ 0.0016555600000000, -0.0022173200000000, -0.0019181100000000 ] - [ -0.0004790600000000, 0.0014166800000000, -0.0008412500000000 ] - [ 0.0001778600000000, -0.0010140300000000, 0.0009781700000000 ] - [ 0.0001613200000000, -0.0000081200000000, 0.0003716000000000 ] - [ 0.0001031400000000, 0.0004609100000000, 0.0002963000000000 ] - [ 0.0010727300000000, -0.0005307000000000, -0.0002182300000000 ] - [ -0.0018551800000000, 0.0008913200000000, -0.0007256700000000 ] - [ 0.0014122500000000, 0.0000600800000000, 0.0005960100000000 ] - [ -0.0003001600000000, -0.0004388000000000, -0.0002778300000000 ] - [ 0.0001624900000000, 0.0001760700000000, 0.0000750800000000 ] - [ -0.0002825600000000, -0.0008043900000000, 0.0002773700000000 ] - [ -0.0024753000000000, 0.0011803400000000, -0.0001679500000000 ] - [ 0.0001212300000000, -0.0011049300000000, -0.0015419700000000 ] - [ -0.0004704700000000, 0.0007516400000000, -0.0007976600000000 ] - [ -0.0002257600000000, -0.0003084800000000, -0.0000724900000000 ] - [ 0.0003752200000000, -0.0006756900000000, -0.0000209600000000 ] - [ 0.0003738500000000, 0.0004046000000000, -0.0007437200000000 ] - [ 0.0017452200000000, -0.0045545400000000, -0.0035906400000000 ] - [ -0.0072937600000000, -0.0168058400000000, 0.0153170500000000 ] - [ 0.0058391100000000, 0.0007952500000000, 0.0046702700000000 ] - [ -0.0021731700000000, -0.0023073800000000, -0.0019599200000000 ] - [ -0.0004140100000000, 0.0002124800000000, -0.0007380000000000 ] - [ -0.0003637000000000, -0.0005900600000000, -0.0003169500000000 ] - [ 0.0003587700000000, -0.0001570400000000, -0.0004806000000000 ] - [ 0.0003915500000000, 0.0003667100000000, -0.0005099700000000 ] - [ 0.0002319600000000, -0.0003028300000000, -0.0011032200000000 ] - [ 0.0019143500000000, 0.0004179500000000, -0.0007426400000000 ] - [ -0.0331605200000000, 0.3078560400000000, -0.0598074500000000 ] - [ 0.0001518900000000, -0.0083752900000000, -0.0002745600000000 ] - [ 0.0001145200000000, 0.0004536300000000, 0.0000525500000000 ] - [ 0.0001180900000000, -0.0006649400000000, 0.0001485500000000 ] - [ -0.0000959000000000, -0.0016083100000000, -0.0001155000000000 ] - [ -0.0004892800000000, 0.0023288500000000, -0.0004353100000000 ] - [ -0.0001897600000000, -0.0015972600000000, -0.0007878800000000 ] - [ 0.0002533400000000, 0.0023271700000000, 0.0014711900000000 ] - [ 0.0001839800000000, 0.0002565000000000, -0.0004795000000000 ] - [ 0.0001650900000000, -0.0006729700000000, -0.0007381300000000 ] - [ 0.0001299600000000, 0.0000893500000000, 0.0000757500000000 ] - [ 0.0001371000000000, 0.0001835100000000, -0.0000250400000000 ] - [ -0.0003238500000000, -0.0006945600000000, 0.0003755700000000 ] - [ -0.0004084100000000, 0.0013250800000000, -0.0012483600000000 ] - [ -0.0003170200000000, -0.0001897700000000, 0.0003840100000000 ] - [ -0.0003750500000000, 0.0003257400000000, 0.0003880300000000 ] - [ -0.0007899300000000, -0.0000024700000000, 0.0011902800000000 ] - [ 0.0007651700000000, 0.0001134100000000, -0.0002913500000000 ] - [ -0.0005901700000000, 0.0014302000000000, -0.0018088100000000 ] - [ 0.0008231500000000, -0.0024144200000000, 0.0021620000000000 ] - [ -0.0002316300000000, -0.0160495300000000, 0.0013035500000000 ] - [ -0.0047657700000000, -0.0277626500000000, -0.0140972200000000 ] - [ -0.0004164600000000, -0.0002868100000000, 0.0001786400000000 ] - [ -0.0003119700000000, 0.0001366500000000, 0.0008460000000000 ] - [ 0.0005838900000000, 0.0005955800000000, 0.0016764700000000 ] - [ 0.0004513900000000, -0.0007427100000000, -0.0004764500000000 ] - [ 0.0008318600000000, 0.0025872400000000, -0.0004971100000000 ] - [ 0.0003745100000000, -0.0021644600000000, -0.0001852000000000 ] - [ 0.0005251900000000, -0.0011115800000000, 0.0009737400000000 ] - [ -0.0005842700000000, 0.0003724700000000, -0.0009931800000000 ] - [ 0.0003483000000000, 0.0003430600000000, -0.0006377500000000 ] - [ -0.0013765800000000, -0.0011005200000000, 0.0011503100000000 ] - [ 0.0006328000000000, 0.0011694800000000, -0.0014967400000000 ] - [ -0.0001244800000000, -0.0019654000000000, 0.0022187000000000 ] - [ 0.0004255900000000, 0.0002208600000000, 0.0009257200000000 ] - [ -0.0002612500000000, -0.0008913100000000, -0.0022173300000000 ] - [ -0.0004390500000000, -0.0004872400000000, -0.0009110900000000 ] - [ -0.0001598500000000, -0.0001079900000000, 0.0003560600000000 ] - [ 0.0019054400000000, -0.0075961800000000, -0.0068377000000000 ] - [ -0.0001222100000000, 0.0027417200000000, -0.0005001200000000 ] - [ -0.0012107300000000, 0.0012152800000000, -0.0003655700000000 ] - [ 0.0024799700000000, -0.0021520400000000, 0.0015494300000000 ] - [ 0.0002136700000000, -0.0001023900000000, 0.0000238700000000 ] - [ 0.0003238700000000, -0.0005864200000000, -0.0003898600000000 ] - [ -0.0002366600000000, 0.0001510300000000, -0.0002588400000000 ] - [ -0.0002444600000000, 0.0004653100000000, 0.0000958100000000 ] - [ -0.0001757800000000, -0.0004467900000000, 0.0001210500000000 ] - [ -0.0004636600000000, 0.0010058500000000, 0.0000715600000000 ] - [ -0.0001914000000000, 0.0001587800000000, -0.0002606800000000 ] - [ -0.0002485300000000, 0.0004023300000000, -0.0000333500000000 ] - [ -0.0035725200000000, -0.0053636000000000, 0.0003346500000000 ] - [ -0.0007060500000000, 0.0033020100000000, 0.0002159200000000 ] - [ 0.0001360500000000, 0.0007567700000000, -0.0000029300000000 ] - [ 0.0002153200000000, -0.0001713600000000, 0.0002566700000000 ] - [ 0.0002403900000000, 0.0004975300000000, 0.0002247900000000 ] - [ 0.0002407900000000, 0.0000551100000000, -0.0003450600000000 ] - [ -0.0002955500000000, -0.0003809200000000, -0.0002001700000000 ] - [ -0.0002117000000000, -0.0001775800000000, -0.0000616200000000 ] - [ -0.0028274800000000, -0.0016546200000000, 0.0008817200000000 ] - [ 0.0003270000000000, 0.0009719400000000, 0.0000487600000000 ] - [ 0.0014025900000000, 0.0012119000000000, -0.0004857300000000 ] - [ -0.0014162300000000, -0.0002922400000000, 0.0020061600000000 ] - [ 0.0002785400000000, 0.0004459500000000, 0.0000153300000000 ] - [ 0.0001664300000000, 0.0002314800000000, -0.0003488300000000 ] - [ 0.0002926200000000, 0.0010487200000000, 0.0000167700000000 ] - [ -0.0000563300000000, -0.0005475100000000, 0.0000153000000000 ] - [ 0.0028271700000000, 0.0120512000000000, 0.0067593900000000 ] - [ 0.0168371500000000, -0.2056588500000000, 0.0227175400000000 ] - [ -0.0000012700000000, -0.0001518200000000, 0.0001154200000000 ] - [ 0.0000904400000000, -0.0004575100000000, 0.0002220900000000 ] - [ -0.0005381200000000, 0.0000559600000000, 0.0004115200000000 ] - [ 0.0005126500000000, 0.0001096000000000, 0.0023205200000000 ] - [ 0.0045424200000000, -0.0033063800000000, -0.0007509100000000 ] - [ -0.0015691000000000, 0.0015428700000000, 0.0015159900000000 ] - [ 0.0001315600000000, -0.0036731800000000, 0.0016488500000000 ] - [ -0.0001051900000000, 0.0019699900000000, -0.0009491800000000 ] - [ -0.0021141900000000, 0.0013042100000000, -0.0031512400000000 ] - [ 0.0005959500000000, 0.0003029900000000, 0.0022246200000000 ] - [ -0.0003870000000000, -0.0003839300000000, 0.0005657000000000 ] - [ 0.0001429700000000, 0.0022177100000000, 0.0003340600000000 ] - [ 0.0072884800000000, -0.0207966800000000, 0.0271599800000000 ] - [ 0.0002175500000000, 0.0096512100000000, 0.0017467900000000 ] - [ -0.0002884900000000, -0.0005014900000000, 0.0001606000000000 ] - [ -0.0000710000000000, -0.0000791700000000, -0.0006442300000000 ] - [ 0.0002797400000000, 0.0010566400000000, -0.0002154600000000 ] - [ 0.0001169300000000, -0.0001285600000000, -0.0000636300000000 ] - [ 0.0016142200000000, 0.0009558200000000, 0.0021825800000000 ] - [ -0.0039508100000000, 0.0003309200000000, -0.0054607300000000 ] - [ 0.0002281600000000, -0.0010425700000000, 0.0009844300000000 ] - [ -0.0003895400000000, 0.0014035900000000, 0.0002840600000000 ] - [ -0.0001930200000000, 0.0000172000000000, -0.0000409000000000 ] - [ -0.0002338400000000, 0.0006409000000000, -0.0003265700000000 ] - [ 0.0000825000000000, 0.0005911200000000, -0.0005143800000000 ] - [ 0.0001877800000000, -0.0014556900000000, 0.0001098700000000 ] - [ -0.0019313700000000, 0.0012017600000000, 0.0015085300000000 ] - [ 0.0066424500000000, -0.0035210800000000, -0.0019789400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002883900000000, -0.0004116300000000, 0.0010444000000000 ] - [ 0.0002950000000000, -0.0001739700000000, 0.0010524600000000 ] - [ -0.0008531800000000, 0.0005568400000000, -0.0018825100000000 ] - [ 0.0051650800000000, -0.0075223500000000, -0.0074884900000000 ] - [ -0.0059903900000000, -0.0017551500000000, 0.0097771800000000 ] - [ -0.0008930400000000, 0.0006425700000000, 0.0006236300000000 ] - [ 0.0007190800000000, 0.0008196400000000, 0.0028399500000000 ] - [ 0.0002874500000000, -0.0003418900000000, 0.0009436200000000 ] - [ 0.0003151600000000, 0.0002123500000000, 0.0009435800000000 ] - [ 0.0003249700000000, 0.0003572300000000, 0.0010040300000000 ] - [ -0.0001932600000000, 0.0000127300000000, -0.0010603400000000 ] - [ -0.0015792900000000, 0.0000645900000000, -0.0019554400000000 ] - [ 0.0018384700000000, -0.0001035100000000, 0.0006396300000000 ] - [ 0.0005294400000000, -0.0001659600000000, -0.0001360400000000 ] - [ -0.0008757700000000, -0.0000082100000000, 0.0010085100000000 ] - [ -0.0005533800000000, -0.0006027400000000, 0.0005089300000000 ] - [ -0.0029675200000000, -0.0000273300000000, -0.0019206200000000 ] - [ -0.0009022000000000, -0.0001983100000000, -0.0016888300000000 ] - [ 0.0003912800000000, 0.0003087100000000, 0.0006926600000000 ] - [ -0.0001027700000000, 0.0000554900000000, 0.0000037300000000 ] - [ 0.0002809200000000, -0.0006279300000000, 0.0007002100000000 ] - [ 0.0002332900000000, 0.0000552700000000, 0.0005951100000000 ] - [ 0.0005892000000000, 0.0021776600000000, -0.0030317600000000 ] - [ -0.0068265100000000, -0.0228768100000000, 0.0060669700000000 ] - [ 0.0082829600000000, -0.0021456500000000, 0.0049797000000000 ] - [ 0.0006226500000000, 0.0003133900000000, -0.0005526700000000 ] - [ -0.0004594100000000, 0.0001058000000000, 0.0006344600000000 ] - [ -0.0002846200000000, -0.0004333600000000, 0.0000851200000000 ] - [ 0.0000865900000000, -0.0000234600000000, 0.0001105200000000 ] - [ 0.0000518600000000, 0.0003628400000000, 0.0002337000000000 ] - [ 0.0008714700000000, 0.0000752200000000, -0.0016425200000000 ] - [ 0.0010084400000000, -0.0000986000000000, -0.0015575800000000 ] - [ -0.0219817100000000, 0.0618706500000000, -0.1329544700000000 ] - [ -0.0005379200000000, -0.0000271600000000, -0.0030589600000000 ] - [ 0.0002133800000000, -0.0003319100000000, 0.0012745600000000 ] - [ 0.0002069700000000, -0.0004288200000000, 0.0007300000000000 ] - [ -0.0005963700000000, -0.0005098800000000, -0.0001345900000000 ] - [ -0.0016459600000000, 0.0017663000000000, 0.0005484300000000 ] - [ 0.0000790600000000, 0.0001633400000000, -0.0001382500000000 ] - [ 0.0008702000000000, -0.0001494600000000, 0.0005518200000000 ] - [ 0.0000129900000000, -0.0002099000000000, -0.0014881100000000 ] - [ -0.0000497200000000, -0.0004409700000000, -0.0011393100000000 ] - [ 0.0002002900000000, 0.0003573400000000, 0.0007757100000000 ] - [ 0.0001801700000000, 0.0002857800000000, 0.0004867100000000 ] - [ -0.0005536500000000, 0.0000723300000000, -0.0008072100000000 ] - [ -0.0007742400000000, 0.0009693100000000, -0.0015202900000000 ] - [ -0.0002408900000000, -0.0000460400000000, 0.0009547700000000 ] - [ -0.0001949500000000, -0.0001865900000000, 0.0011523400000000 ] - [ -0.0017918900000000, -0.0004920600000000, 0.0019195400000000 ] - [ 0.0001209300000000, 0.0001202100000000, 0.0004640500000000 ] - [ 0.0021599600000000, 0.0013457200000000, 0.0008266300000000 ] - [ 0.0006569700000000, -0.0004326000000000, 0.0003759200000000 ] - [ -0.0007102700000000, -0.0069094500000000, -0.0025752400000000 ] - [ 0.0017630700000000, 0.0185909900000000, -0.0016518500000000 ] - [ -0.0002636900000000, 0.0004297700000000, 0.0014435700000000 ] - [ -0.0002027600000000, 0.0000159300000000, 0.0015345800000000 ] - [ 0.0007837700000000, 0.0003209100000000, 0.0019455300000000 ] - [ 0.0005349800000000, -0.0002011400000000, 0.0005601100000000 ] - [ -0.0026281300000000, 0.0009348700000000, 0.0022232400000000 ] - [ -0.0000889300000000, -0.0008991200000000, 0.0000713300000000 ] - [ 0.0004239300000000, -0.0014556100000000, 0.0010677000000000 ] - [ 0.0002770300000000, 0.0003804100000000, 0.0001399900000000 ] - [ -0.0003683100000000, 0.0007169000000000, 0.0001328600000000 ] - [ -0.0012386300000000, -0.0012650900000000, 0.0010723200000000 ] - [ 0.0003637900000000, 0.0009396500000000, -0.0005491000000000 ] - [ 0.0004023400000000, -0.0016935000000000, -0.0014292000000000 ] - [ 0.0002175800000000, -0.0007866500000000, -0.0003188100000000 ] - [ -0.0002889900000000, 0.0003115800000000, -0.0021826000000000 ] - [ -0.0006719300000000, -0.0003105100000000, -0.0015311800000000 ] - [ -0.0002526700000000, -0.0003354600000000, -0.0004201300000000 ] - [ -0.0042888900000000, 0.0059499000000000, 0.0176507900000000 ] - [ -0.0004438200000000, 0.0011848700000000, 0.0003884200000000 ] - [ -0.0004290100000000, 0.0003663100000000, 0.0006209000000000 ] - [ -0.0013810300000000, -0.0014511400000000, 0.0009594200000000 ] - [ 0.0002872700000000, -0.0003808000000000, -0.0004649200000000 ] - [ 0.0003354200000000, -0.0002620900000000, -0.0007605300000000 ] - [ -0.0001209400000000, 0.0002636700000000, -0.0005207700000000 ] - [ -0.0002102700000000, 0.0003544200000000, -0.0001994100000000 ] - [ -0.0004016300000000, 0.0001553800000000, 0.0004493100000000 ] - [ -0.0003044400000000, 0.0004756600000000, 0.0002498300000000 ] - [ -0.0002308000000000, 0.0002289900000000, -0.0009527400000000 ] - [ -0.0002465600000000, 0.0003089200000000, -0.0004297600000000 ] - [ -0.0001847500000000, -0.0001233900000000, 0.0039802400000000 ] - [ -0.0000987200000000, 0.0009905200000000, 0.0008035600000000 ] - [ 0.0001026600000000, 0.0006222600000000, 0.0001133700000000 ] - [ 0.0001406300000000, -0.0000246500000000, 0.0001626100000000 ] - [ 0.0003061800000000, 0.0001547800000000, -0.0000433700000000 ] - [ 0.0004177700000000, 0.0003948500000000, -0.0002148900000000 ] - [ -0.0002616600000000, -0.0002919800000000, -0.0007318900000000 ] - [ -0.0002421300000000, -0.0002529300000000, -0.0004495400000000 ] - [ 0.0003970600000000, -0.0008013400000000, 0.0024661500000000 ] - [ -0.0002318800000000, 0.0000563400000000, 0.0009991700000000 ] - [ 0.0006944000000000, 0.0007995300000000, 0.0006981000000000 ] - [ 0.0008531300000000, -0.0003897500000000, 0.0012177600000000 ] - [ 0.0001760800000000, 0.0001555400000000, -0.0004859300000000 ] - [ 0.0001591000000000, 0.0004581000000000, -0.0005925200000000 ] - [ -0.0000226300000000, 0.0005844600000000, -0.0014577700000000 ] - [ -0.0000409600000000, 0.0003612500000000, -0.0014749800000000 ] - [ 0.0017417900000000, 0.0002884000000000, 0.0078700700000000 ] - [ 0.0029772500000000, -0.0190935800000000, 0.0444420500000000 ] - [ -0.0000510000000000, -0.0005092600000000, -0.0008008500000000 ] - [ -0.0000706600000000, -0.0004375900000000, -0.0009512800000000 ] - [ 0.0001555900000000, 0.0001578500000000, 0.0020535800000000 ] - [ 0.0009021300000000, 0.0000929300000000, 0.0026421900000000 ] - [ 0.0080772600000000, -0.0023000500000000, -0.0002572000000000 ] - [ 0.0011340900000000, 0.0001676900000000, 0.0010417900000000 ] - [ -0.0021904700000000, -0.0004970100000000, -0.0016830100000000 ] - [ -0.0006801900000000, 0.0000235400000000, -0.0001578100000000 ] - [ -0.0023936100000000, 0.0016583300000000, -0.0041582100000000 ] - [ -0.0008668100000000, 0.0000675100000000, 0.0000911600000000 ] - [ 0.0010288300000000, -0.0011907500000000, -0.0021277400000000 ] - [ 0.0003791700000000, 0.0018323300000000, -0.0003229500000000 ] - [ 0.0155635300000000, -0.0285147300000000, 0.0554137500000000 ] - [ -0.0000017500000000, -0.0030750600000000, 0.0001522700000000 ] - [ 0.0002147900000000, -0.0005963200000000, -0.0019678600000000 ] - [ -0.0001969700000000, -0.0001915700000000, -0.0010294700000000 ] - [ 0.0003947700000000, 0.0012920600000000, -0.0008990900000000 ] - [ 0.0003930800000000, -0.0001946400000000, -0.0011322300000000 ] - [ -0.0001285000000000, -0.0008926100000000, 0.0009949400000000 ] - [ -0.0016414400000000, 0.0012335100000000, -0.0006557400000000 ] - [ 0.0002674600000000, -0.0002372500000000, 0.0018413800000000 ] - [ -0.0001308900000000, 0.0005578500000000, 0.0009908900000000 ] - [ -0.0004168900000000, 0.0003922000000000, -0.0011058100000000 ] - [ -0.0002162100000000, 0.0004413000000000, -0.0007055300000000 ] - [ 0.0000735000000000, 0.0001164400000000, -0.0010305700000000 ] - [ -0.0000133400000000, -0.0010188800000000, -0.0009461800000000 ] - [ 0.0007193000000000, -0.0004829100000000, 0.0009958000000000 ] - [ 0.0061604300000000, -0.0000609300000000, -0.0005027200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002784400000000, 0.0000294500000000, -0.0009228300000000 ] - [ -0.0002650700000000, -0.0002085300000000, -0.0009366800000000 ] - [ 0.0008891900000000, -0.0009487500000000, 0.0019959800000000 ] - [ -0.0050934700000000, 0.0070535300000000, 0.0077001000000000 ] - [ 0.0059018100000000, 0.0021020300000000, -0.0095147900000000 ] - [ 0.0008707900000000, -0.0002644800000000, -0.0005220000000000 ] - [ -0.0007502900000000, -0.0004363100000000, -0.0027427600000000 ] - [ -0.0003201100000000, 0.0007248300000000, -0.0008277500000000 ] - [ -0.0002869000000000, 0.0001688600000000, -0.0008267500000000 ] - [ -0.0003021800000000, 0.0000259700000000, -0.0008888000000000 ] - [ 0.0002024600000000, 0.0003636800000000, 0.0011826400000000 ] - [ 0.0015805000000000, 0.0003125300000000, 0.0020753700000000 ] - [ -0.0018588200000000, -0.0002792000000000, -0.0005228600000000 ] - [ -0.0005570400000000, -0.0002202700000000, 0.0002504000000000 ] - [ 0.0008462500000000, -0.0003765400000000, -0.0008947100000000 ] - [ 0.0005354800000000, 0.0002204600000000, -0.0003863100000000 ] - [ 0.0020499200000000, 0.0002019600000000, 0.0004170700000000 ] - [ 0.0000038400000000, 0.0003640000000000, 0.0001746900000000 ] - [ -0.0012929000000000, -0.0001295800000000, -0.0021824200000000 ] - [ -0.0007908700000000, 0.0001232600000000, -0.0014856000000000 ] - [ 0.0006231700000000, 0.0004468300000000, -0.0021887600000000 ] - [ 0.0006714700000000, -0.0002229900000000, -0.0020984900000000 ] - [ 0.0003109700000000, -0.0023595900000000, 0.0015385500000000 ] - [ 0.0078300300000000, 0.0229187600000000, -0.0075970200000000 ] - [ -0.0090875800000000, 0.0019534500000000, -0.0064357600000000 ] - [ -0.0015340700000000, -0.0004965700000000, -0.0009462000000000 ] - [ -0.0004410900000000, -0.0002836200000000, -0.0021266500000000 ] - [ -0.0006187900000000, 0.0002584500000000, -0.0015807300000000 ] - [ 0.0008195400000000, 0.0001897900000000, -0.0016167000000000 ] - [ 0.0008498600000000, -0.0001865500000000, -0.0017244000000000 ] - [ 0.0000345000000000, 0.0000929600000000, 0.0001414700000000 ] - [ -0.0000969700000000, 0.0002824400000000, 0.0000834400000000 ] - [ 0.0204140500000000, -0.0585583500000000, 0.1303557600000000 ] - [ 0.0007202400000000, -0.0001361600000000, 0.0026205600000000 ] - [ -0.0000288400000000, 0.0002014800000000, -0.0017096100000000 ] - [ -0.0000215200000000, 0.0002964900000000, -0.0011653300000000 ] - [ 0.0004169000000000, 0.0006287400000000, -0.0003044600000000 ] - [ 0.0014564600000000, -0.0016182800000000, -0.0009854600000000 ] - [ -0.0002608500000000, -0.0000301400000000, -0.0003034600000000 ] - [ -0.0010586100000000, 0.0002899300000000, -0.0009808700000000 ] - [ 0.0001726300000000, 0.0003369800000000, 0.0010517300000000 ] - [ 0.0002376700000000, 0.0005898100000000, 0.0006940300000000 ] - [ -0.0000167200000000, -0.0002234600000000, -0.0012134600000000 ] - [ 0.0000044600000000, -0.0001230800000000, -0.0009368800000000 ] - [ -0.0002724700000000, 0.0001952700000000, 0.0009901000000000 ] - [ -0.0000463900000000, -0.0006979600000000, 0.0017042200000000 ] - [ -0.0005876400000000, 0.0003168500000000, -0.0007736800000000 ] - [ -0.0006279400000000, 0.0004542600000000, -0.0009590400000000 ] - [ 0.0026012500000000, 0.0007560300000000, -0.0017199400000000 ] - [ 0.0006969100000000, 0.0001463600000000, -0.0002530600000000 ] - [ -0.0013488200000000, -0.0010818800000000, -0.0006297200000000 ] - [ 0.0001609400000000, 0.0006832100000000, -0.0001495100000000 ] - [ -0.0000993300000000, 0.0065901100000000, 0.0027882600000000 ] - [ -0.0025707200000000, -0.0188181100000000, 0.0017653700000000 ] - [ -0.0005617200000000, -0.0007006100000000, -0.0012614500000000 ] - [ -0.0006162800000000, -0.0002789200000000, -0.0013335200000000 ] - [ 0.0000403400000000, -0.0005829900000000, -0.0017454600000000 ] - [ 0.0002913900000000, -0.0000720100000000, -0.0003771300000000 ] - [ 0.0034556000000000, -0.0011919400000000, -0.0020184300000000 ] - [ 0.0009172000000000, 0.0006278900000000, 0.0001080000000000 ] - [ -0.0006067500000000, 0.0012942200000000, -0.0015077500000000 ] - [ -0.0004615700000000, -0.0004745500000000, -0.0005707500000000 ] - [ 0.0001874000000000, -0.0008585200000000, -0.0005746500000000 ] - [ 0.0010533800000000, 0.0011297200000000, -0.0015071200000000 ] - [ 0.0001169200000000, -0.0015130800000000, 0.0006832900000000 ] - [ 0.0000770200000000, 0.0010946000000000, 0.0015587200000000 ] - [ 0.0002656400000000, 0.0002107700000000, 0.0004512100000000 ] - [ 0.0007690200000000, -0.0009008600000000, 0.0023145600000000 ] - [ 0.0001716400000000, -0.0003256700000000, 0.0016120400000000 ] - [ -0.0002447500000000, -0.0002983100000000, 0.0005078500000000 ] - [ 0.0040843600000000, -0.0071165600000000, -0.0184740100000000 ] - [ -0.0000485700000000, -0.0018104600000000, -0.0003110300000000 ] - [ 0.0009243100000000, -0.0009980200000000, -0.0005370100000000 ] - [ 0.0018824000000000, 0.0008109900000000, -0.0008603800000000 ] - [ 0.0002085800000000, -0.0002547200000000, 0.0005483500000000 ] - [ 0.0001620400000000, -0.0003747400000000, 0.0008455500000000 ] - [ -0.0003727400000000, 0.0003688800000000, 0.0006049800000000 ] - [ -0.0002850500000000, 0.0002806700000000, 0.0002818800000000 ] - [ -0.0000955100000000, 0.0004777500000000, -0.0003651700000000 ] - [ -0.0001926900000000, 0.0001616600000000, -0.0001661900000000 ] - [ -0.0002494900000000, 0.0003506800000000, 0.0010822300000000 ] - [ -0.0002334400000000, 0.0002718100000000, 0.0005633100000000 ] - [ -0.0002405500000000, 0.0007065800000000, -0.0038321900000000 ] - [ -0.0003856000000000, -0.0003972600000000, -0.0006707700000000 ] - [ 0.0003809100000000, -0.0000411300000000, 0.0000185200000000 ] - [ 0.0003407600000000, 0.0006030400000000, -0.0000288200000000 ] - [ 0.0001768300000000, 0.0004259400000000, 0.0001737400000000 ] - [ 0.0000601200000000, 0.0001810800000000, 0.0003475100000000 ] - [ -0.0002183200000000, -0.0002889600000000, 0.0008638400000000 ] - [ -0.0002402800000000, -0.0003265200000000, 0.0005818500000000 ] - [ -0.0008698700000000, 0.0002144500000000, -0.0023320100000000 ] - [ -0.0002465700000000, -0.0006328200000000, -0.0008703200000000 ] - [ -0.0001960100000000, -0.0001639200000000, -0.0006110700000000 ] - [ -0.0003635300000000, 0.0010165100000000, -0.0011171600000000 ] - [ 0.0003170700000000, 0.0004804700000000, 0.0005710100000000 ] - [ 0.0003366700000000, 0.0001758700000000, 0.0006763100000000 ] - [ 0.0002965600000000, -0.0000634400000000, 0.0026557800000000 ] - [ 0.0003055800000000, 0.0001493500000000, 0.0026721800000000 ] - [ -0.0014779900000000, 0.0002581100000000, -0.0066736800000000 ] - [ -0.0026400300000000, 0.0186772000000000, -0.0428796400000000 ] - [ 0.0003214100000000, -0.0000085800000000, 0.0020046400000000 ] - [ 0.0003411100000000, -0.0000937600000000, 0.0021461500000000 ] - [ 0.0001197300000000, -0.0006711300000000, -0.0008522400000000 ] - [ -0.0006245600000000, -0.0006172300000000, -0.0014471000000000 ] - [ -0.0082959400000000, 0.0017649400000000, 0.0014558300000000 ] - [ -0.0014043900000000, -0.0006703300000000, 0.0001602500000000 ] - [ 0.0019388700000000, -0.0000254300000000, 0.0028861500000000 ] - [ 0.0004194200000000, -0.0005368900000000, 0.0013344400000000 ] - [ 0.0021294900000000, -0.0011273500000000, 0.0053409600000000 ] - [ 0.0006039700000000, 0.0004378000000000, 0.0011187700000000 ] - [ -0.0012934600000000, 0.0017131900000000, 0.0033209600000000 ] - [ -0.0006493500000000, -0.0013126100000000, 0.0015248100000000 ] - [ -0.0148077500000000, 0.0258125600000000, -0.0527137700000000 ] - [ -0.0002903700000000, 0.0024452500000000, 0.0000640500000000 ] - [ -0.0005153000000000, -0.0000701800000000, 0.0021845500000000 ] - [ -0.0000991100000000, -0.0004789600000000, 0.0012385200000000 ] - [ -0.0000930500000000, -0.0006186900000000, 0.0011137600000000 ] - [ -0.0000919200000000, 0.0008597100000000, 0.0013420900000000 ] - [ 0.0004289100000000, 0.0015665400000000, -0.0007836000000000 ] - [ 0.0019269000000000, -0.0005718600000000, 0.0008294900000000 ] - [ -0.0005642300000000, 0.0009007900000000, -0.0016233300000000 ] - [ -0.0001690200000000, 0.0001117300000000, -0.0007787900000000 ] - [ 0.0001176300000000, 0.0002761500000000, 0.0013178300000000 ] - [ -0.0000857000000000, 0.0002251200000000, 0.0009154000000000 ] - [ 0.0002288500000000, -0.0007783800000000, 0.0012399200000000 ] - [ 0.0003131200000000, 0.0003414000000000, 0.0011628400000000 ] - [ -0.0004167500000000, -0.0001803900000000, -0.0007827000000000 ] - [ -0.0058497700000000, -0.0006140100000000, 0.0007068400000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005827300000000, -0.0001384200000000, 0.0006862200000000 ] - [ 0.0004055500000000, -0.0003578600000000, 0.0004389200000000 ] - [ 0.0043639400000000, 0.0002854600000000, -0.0023322600000000 ] - [ 0.0004112400000000, -0.0004871500000000, -0.0003215800000000 ] - [ 0.0010134600000000, 0.0002331800000000, -0.0000153700000000 ] - [ 0.0024875100000000, -0.0001239400000000, 0.0002368600000000 ] - [ 0.0003282400000000, 0.0001374700000000, 0.0000562500000000 ] - [ 0.0004168800000000, 0.0001797600000000, 0.0000206800000000 ] - [ -0.0004043900000000, 0.0002073100000000, -0.0000264900000000 ] - [ -0.0002178200000000, 0.0001441700000000, 0.0000477500000000 ] - [ 0.0189816700000000, -0.0055646900000000, 0.0227603700000000 ] - [ -0.0005081100000000, -0.0001389300000000, -0.0001289100000000 ] - [ -0.0009656200000000, -0.0008074400000000, -0.0001739800000000 ] - [ -0.0012764400000000, 0.0019946700000000, -0.0020229700000000 ] - [ -0.0006445000000000, -0.0004467600000000, 0.0003742300000000 ] - [ -0.0007105100000000, -0.0001910800000000, 0.0004012300000000 ] - [ -0.0003551200000000, 0.0024776400000000, -0.0002102200000000 ] - [ 0.0044480500000000, -0.0051931900000000, 0.0034972000000000 ] - [ -0.0005298500000000, 0.0001313400000000, -0.0007600500000000 ] - [ -0.0005606300000000, 0.0000383400000000, -0.0008125100000000 ] - [ 0.0011541300000000, 0.0000032900000000, -0.0008146100000000 ] - [ 0.0008459500000000, -0.0001712500000000, -0.0007137200000000 ] - [ 0.0043395500000000, 0.0001074200000000, -0.0015243300000000 ] - [ 0.0009453600000000, -0.0000498300000000, -0.0011051300000000 ] - [ 0.0001410300000000, -0.0007257700000000, -0.0010153900000000 ] - [ 0.0008633200000000, 0.0010662400000000, -0.0015013100000000 ] - [ -0.0001297400000000, -0.0005004600000000, -0.0001767800000000 ] - [ -0.0002694000000000, 0.0000160400000000, -0.0001056800000000 ] - [ -0.0005048400000000, 0.0002405300000000, -0.0001322500000000 ] - [ -0.0001011900000000, 0.0000521800000000, -0.0004308100000000 ] - [ -0.0069251500000000, 0.0013793900000000, -0.0068553400000000 ] - [ 0.0000979200000000, -0.0000237200000000, -0.0006633600000000 ] - [ 0.0006061100000000, -0.0001630300000000, -0.0003551100000000 ] - [ 0.0016082700000000, -0.0000792800000000, -0.0005792900000000 ] - [ 0.0003445100000000, -0.0001675800000000, -0.0000413300000000 ] - [ 0.0004192100000000, -0.0001022300000000, 0.0000041100000000 ] - [ 0.0017464700000000, -0.0003700700000000, 0.0028363600000000 ] - [ 0.0001039500000000, 0.0001139900000000, 0.0002912200000000 ] - [ 0.0000567600000000, -0.0000974600000000, -0.0005861200000000 ] - [ -0.0000430700000000, 0.0000268100000000, -0.0003358800000000 ] - [ -0.0072421700000000, -0.0043578000000000, 0.0019731900000000 ] - [ -0.0019611400000000, 0.0002700700000000, -0.0005141700000000 ] - [ -0.0001527300000000, 0.0001684400000000, -0.0000054400000000 ] - [ -0.0001366200000000, 0.0000880400000000, -0.0000671800000000 ] - [ -0.0925333600000000, 0.0381523200000000, -0.0749692400000000 ] - [ -0.0010168500000000, -0.0001616200000000, -0.0003584000000000 ] - [ -0.0006868100000000, 0.0001354700000000, 0.0002645100000000 ] - [ -0.0005671000000000, 0.0000722900000000, 0.0002803300000000 ] - [ 0.0004947000000000, 0.0004449800000000, 0.0006584100000000 ] - [ 0.0002967700000000, -0.0007346300000000, 0.0019350200000000 ] - [ 0.0002964500000000, 0.0005480700000000, -0.0002616900000000 ] - [ 0.0004870600000000, -0.0001307200000000, -0.0004145400000000 ] - [ 0.0015131400000000, -0.0000546500000000, -0.0000833600000000 ] - [ 0.0001130900000000, -0.0002226800000000, -0.0001389100000000 ] - [ -0.0000434300000000, -0.0000264400000000, 0.0003984400000000 ] - [ -0.0001727900000000, -0.0000824600000000, 0.0002901600000000 ] - [ 0.0005367500000000, -0.0006871900000000, -0.0003389000000000 ] - [ 0.0006833500000000, -0.0000568100000000, -0.0003582900000000 ] - [ 0.0005346500000000, -0.0009282500000000, 0.0004020300000000 ] - [ 0.0006854700000000, 0.0017289500000000, 0.0018566500000000 ] - [ 0.0008494100000000, -0.0010845700000000, -0.0019653800000000 ] - [ 0.0000555700000000, 0.0003838100000000, -0.0004600800000000 ] - [ -0.0001467900000000, -0.0012772200000000, 0.0019741600000000 ] - [ -0.0002477300000000, 0.0002947900000000, 0.0000693700000000 ] - [ -0.0008142200000000, -0.0005251600000000, -0.0000189600000000 ] - [ -0.0002353600000000, -0.0001015800000000, 0.0000250100000000 ] - [ -0.0002048400000000, -0.0003118400000000, -0.0000741100000000 ] - [ 0.0000637700000000, -0.0002647000000000, 0.0000501200000000 ] - [ -0.0006096300000000, -0.0002977500000000, 0.0000195900000000 ] - [ -0.0007109100000000, -0.0002934000000000, -0.0001189700000000 ] - [ -0.0007906500000000, -0.0000800800000000, 0.0000601700000000 ] - [ -0.0007685600000000, -0.0005158300000000, 0.0001269600000000 ] - [ -0.0042814500000000, -0.0001363700000000, 0.0016224200000000 ] - [ 0.0001351400000000, -0.0003131900000000, 0.0000303500000000 ] - [ 0.0001696400000000, -0.0003871900000000, -0.0002859400000000 ] - [ 0.0001989900000000, -0.0002920200000000, -0.0000938600000000 ] - [ 0.0001515300000000, 0.0002627800000000, -0.0000225900000000 ] - [ 0.0004492800000000, 0.0004475300000000, -0.0001605500000000 ] - [ 0.0001720100000000, 0.0002913300000000, -0.0001853300000000 ] - [ 0.0007200300000000, 0.0005364800000000, 0.0003921100000000 ] - [ -0.0002788300000000, 0.0002405300000000, -0.0001579800000000 ] - [ -0.0002907700000000, 0.0003274300000000, -0.0002853100000000 ] - [ -0.0003940200000000, -0.0004307300000000, 0.0005889200000000 ] - [ -0.0016734600000000, 0.0017253000000000, 0.0014122200000000 ] - [ 0.0043641600000000, -0.0004221600000000, -0.0022772700000000 ] - [ 0.0007266800000000, 0.0003221600000000, 0.0000113700000000 ] - [ 0.0009366100000000, 0.0002145900000000, -0.0001412600000000 ] - [ 0.0004272200000000, 0.0003332300000000, 0.0000261100000000 ] - [ -0.0001999500000000, -0.0002570300000000, 0.0000509200000000 ] - [ -0.0002122500000000, -0.0003166800000000, 0.0000724200000000 ] - [ -0.0006039000000000, 0.0014552000000000, 0.0001798100000000 ] - [ -0.0009968500000000, -0.0026566100000000, -0.0003418800000000 ] - [ 0.0179905300000000, 0.0046623300000000, 0.0031099800000000 ] - [ 0.0003793200000000, 0.0009671600000000, 0.0004098900000000 ] - [ 0.0002876200000000, 0.0002807700000000, -0.0000015800000000 ] - [ 0.0002975000000000, 0.0003440100000000, -0.0000212000000000 ] - [ -0.0007110200000000, 0.0002066800000000, 0.0003313300000000 ] - [ -0.0004068200000000, 0.0003506900000000, 0.0003896500000000 ] - [ -0.0048983000000000, 0.0002372900000000, 0.0017567800000000 ] - [ -0.0006053600000000, 0.0003981600000000, 0.0010218500000000 ] - [ 0.0008949200000000, -0.0004282500000000, 0.0000628500000000 ] - [ 0.0005621000000000, -0.0002992500000000, 0.0002384800000000 ] - [ 0.0600226300000000, -0.0300898700000000, 0.0552913900000000 ] - [ 0.0004641900000000, 0.0001820600000000, 0.0010437100000000 ] - [ -0.0014968000000000, -0.0006980800000000, -0.0006172000000000 ] - [ -0.0033042000000000, 0.0004645800000000, -0.0038858600000000 ] - [ -0.0005024700000000, -0.0003103700000000, 0.0009075500000000 ] - [ -0.0005751500000000, -0.0000972200000000, 0.0010287200000000 ] - [ 0.0000966300000000, 0.0021055500000000, 0.0011915000000000 ] - [ -0.0008011200000000, -0.0007103100000000, 0.0017027400000000 ] - [ 0.0003431000000000, 0.0018603900000000, -0.0001940100000000 ] - [ 0.0008185900000000, -0.0003823100000000, -0.0009886500000000 ] - [ -0.0013262800000000, -0.0002662100000000, 0.0003492400000000 ] - [ -0.0019916800000000, -0.0004105500000000, 0.0005711500000000 ] - [ -0.0005691600000000, -0.0003324600000000, -0.0001334900000000 ] - [ -0.0005540300000000, -0.0003569900000000, -0.0001121400000000 ] - [ 0.0006187900000000, -0.0004127400000000, -0.0017509400000000 ] - [ 0.0004496500000000, 0.0009071000000000, -0.0006448000000000 ] - [ 0.0000897600000000, -0.0003963600000000, 0.0024763000000000 ] - [ 0.0004672300000000, 0.0005938400000000, 0.0002688100000000 ] - [ 0.0024128100000000, 0.0002242700000000, 0.0013692700000000 ] - [ 0.0062888900000000, -0.0004209600000000, 0.0002260400000000 ] - [ 0.0001765200000000, 0.0003438200000000, -0.0001676100000000 ] - [ 0.0001840100000000, 0.0003686900000000, -0.0000970500000000 ] - [ -0.0003278500000000, -0.0006551300000000, 0.0009962700000000 ] - [ -0.0000972200000000, -0.0002216700000000, 0.0003997700000000 ] - [ -0.0042605500000000, -0.0018875000000000, -0.0054868200000000 ] - [ -0.0000705200000000, -0.0000927200000000, 0.0003762000000000 ]- atom: 45 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005716100000000, -0.0002372200000000, -0.0005577900000000 ] - [ -0.0003701400000000, -0.0000269300000000, -0.0003217800000000 ] - [ -0.0042979800000000, -0.0006649500000000, 0.0024207100000000 ] - [ -0.0004243300000000, 0.0001170700000000, 0.0004514300000000 ] - [ -0.0010508400000000, 0.0001517700000000, 0.0001334100000000 ] - [ -0.0025440400000000, 0.0005126400000000, -0.0001247700000000 ] - [ -0.0003738100000000, 0.0002484200000000, 0.0000675800000000 ] - [ -0.0004725200000000, 0.0002094800000000, 0.0000897500000000 ] - [ 0.0004522800000000, 0.0001762100000000, 0.0001470800000000 ] - [ 0.0002603500000000, 0.0002389500000000, 0.0000687800000000 ] - [ -0.0192489800000000, 0.0060246900000000, -0.0229758200000000 ] - [ 0.0005328300000000, 0.0005139000000000, 0.0002561800000000 ] - [ 0.0009354900000000, 0.0004247800000000, 0.0002763600000000 ] - [ 0.0012671300000000, -0.0023828300000000, 0.0021255600000000 ] - [ 0.0006114000000000, 0.0000614500000000, -0.0002538800000000 ] - [ 0.0006943300000000, -0.0001860900000000, -0.0002802200000000 ] - [ -0.0005503500000000, -0.0022854900000000, -0.0012709100000000 ] - [ -0.0053354400000000, 0.0053198000000000, -0.0049797300000000 ] - [ -0.0003601900000000, 0.0000519600000000, -0.0007073200000000 ] - [ -0.0003231100000000, 0.0001527700000000, -0.0006444900000000 ] - [ -0.0002612300000000, -0.0001862800000000, -0.0006581300000000 ] - [ 0.0000485700000000, -0.0000022700000000, -0.0007763000000000 ] - [ -0.0034516200000000, -0.0002859800000000, 0.0000326300000000 ] - [ -0.0000448900000000, -0.0001135700000000, -0.0004017800000000 ] - [ -0.0010274400000000, 0.0005503300000000, -0.0004626600000000 ] - [ -0.0017626000000000, -0.0012581500000000, 0.0000265800000000 ] - [ -0.0007514200000000, 0.0003195900000000, -0.0012914500000000 ] - [ -0.0006265700000000, -0.0001965900000000, -0.0013748000000000 ] - [ 0.0013988800000000, -0.0000728400000000, -0.0013635000000000 ] - [ 0.0009940000000000, 0.0001266400000000, -0.0010410100000000 ] - [ 0.0078129600000000, -0.0012379000000000, 0.0054816100000000 ] - [ 0.0007786200000000, 0.0002143100000000, -0.0007764900000000 ] - [ -0.0004206500000000, 0.0000240500000000, -0.0000792400000000 ] - [ -0.0014227200000000, -0.0000722000000000, 0.0001438700000000 ] - [ -0.0001644500000000, 0.0000375400000000, -0.0003987100000000 ] - [ -0.0002347500000000, -0.0000233500000000, -0.0004333200000000 ] - [ -0.0019126200000000, 0.0004740200000000, -0.0032576100000000 ] - [ -0.0002896500000000, 0.0000229900000000, -0.0007270300000000 ] - [ -0.0002487200000000, 0.0002434300000000, 0.0001503500000000 ] - [ -0.0001422700000000, 0.0000945100000000, -0.0001034400000000 ] - [ 0.0074904800000000, 0.0044107700000000, -0.0023668400000000 ] - [ 0.0021584400000000, -0.0000760300000000, 0.0000869800000000 ] - [ 0.0003390100000000, -0.0000339000000000, -0.0004278600000000 ] - [ 0.0003282500000000, 0.0000952800000000, -0.0003740900000000 ] - [ 0.0903972800000000, -0.0390931700000000, 0.0759299900000000 ] - [ 0.0001843100000000, 0.0004312400000000, 0.0005183000000000 ] - [ -0.0001530200000000, 0.0001466900000000, -0.0001133300000000 ] - [ -0.0002591700000000, 0.0001968300000000, -0.0001015900000000 ] - [ 0.0003389800000000, -0.0001601100000000, -0.0004926100000000 ] - [ 0.0005177700000000, 0.0009938900000000, -0.0017122700000000 ] - [ 0.0005182300000000, -0.0002834800000000, 0.0004523400000000 ] - [ 0.0003282900000000, 0.0004021900000000, 0.0006134100000000 ] - [ -0.0023452300000000, -0.0002166700000000, 0.0002584400000000 ] - [ -0.0009625700000000, -0.0000665200000000, 0.0002675100000000 ] - [ -0.0007947300000000, -0.0002635700000000, -0.0002441900000000 ] - [ -0.0006545900000000, -0.0001840600000000, -0.0001024700000000 ] - [ 0.0003003900000000, 0.0004149300000000, 0.0005069900000000 ] - [ 0.0001573900000000, -0.0002283800000000, 0.0005218200000000 ] - [ 0.0002965400000000, 0.0006532800000000, -0.0002168600000000 ] - [ 0.0001586200000000, -0.0020231600000000, -0.0017208000000000 ] - [ -0.0010358400000000, 0.0009251700000000, 0.0015359800000000 ] - [ -0.0002259200000000, -0.0004446700000000, 0.0000322300000000 ] - [ -0.0000308800000000, 0.0011430400000000, -0.0024253300000000 ] - [ 0.0000694000000000, -0.0004241800000000, -0.0005107800000000 ] - [ 0.0012924900000000, -0.0000556000000000, 0.0001512000000000 ] - [ 0.0007145700000000, -0.0004756800000000, 0.0001045800000000 ] - [ 0.0006912600000000, -0.0002670900000000, 0.0002083300000000 ] - [ 0.0004177200000000, -0.0003154100000000, 0.0000847800000000 ] - [ 0.0001136900000000, -0.0003412100000000, 0.0000636900000000 ] - [ 0.0002113900000000, -0.0003407700000000, 0.0002006900000000 ] - [ 0.0002958500000000, -0.0005587400000000, 0.0000247300000000 ] - [ 0.0002752100000000, -0.0001178500000000, -0.0000446200000000 ] - [ 0.0048041600000000, -0.0005067000000000, -0.0015463900000000 ] - [ 0.0003538900000000, -0.0003193600000000, 0.0000611600000000 ] - [ 0.0003251600000000, -0.0002496900000000, 0.0003682200000000 ] - [ 0.0002995500000000, -0.0003460400000000, 0.0001786600000000 ] - [ -0.0006438400000000, 0.0003700900000000, 0.0001068000000000 ] - [ -0.0009424400000000, 0.0001903100000000, 0.0002393000000000 ] - [ -0.0006670100000000, 0.0003547700000000, 0.0002610600000000 ] - [ -0.0012144800000000, 0.0000907700000000, -0.0003121700000000 ] - [ -0.0002011300000000, 0.0003369100000000, 0.0002890500000000 ] - [ -0.0001877700000000, 0.0002514200000000, 0.0004203500000000 ] - [ -0.0000801600000000, 0.0010062000000000, -0.0004520900000000 ] - [ 0.0011854900000000, -0.0011313500000000, -0.0012706500000000 ] - [ -0.0038489400000000, 0.0009989100000000, 0.0024236900000000 ] - [ -0.0002464700000000, 0.0002582500000000, 0.0001263800000000 ] - [ -0.0004616200000000, 0.0003640400000000, 0.0002624900000000 ] - [ 0.0000515100000000, 0.0002431300000000, 0.0001095900000000 ] - [ -0.0002787200000000, -0.0003211000000000, 0.0000832700000000 ] - [ -0.0002711400000000, -0.0002605000000000, 0.0000604800000000 ] - [ 0.0001108400000000, -0.0020415400000000, -0.0000464800000000 ] - [ 0.0005101500000000, 0.0020892100000000, 0.0004776500000000 ] - [ -0.0164370000000000, -0.0036680700000000, -0.0027831000000000 ] - [ 0.0001168700000000, -0.0003330200000000, -0.0003199200000000 ] - [ 0.0002036700000000, 0.0003552300000000, 0.0000830500000000 ] - [ 0.0001979300000000, 0.0002923000000000, 0.0001046600000000 ] - [ 0.0009922900000000, 0.0003144200000000, 0.0008702400000000 ] - [ 0.0006749400000000, 0.0001645300000000, 0.0008053500000000 ] - [ 0.0051569800000000, 0.0002925700000000, -0.0005576600000000 ] - [ 0.0008945400000000, 0.0001238300000000, 0.0001995100000000 ] - [ -0.0006278200000000, -0.0000963900000000, 0.0011436100000000 ] - [ -0.0002959500000000, -0.0002400700000000, 0.0009559400000000 ] - [ -0.0593411300000000, 0.0301077300000000, -0.0550079600000000 ] - [ -0.0001870800000000, -0.0007251400000000, 0.0001406500000000 ] - [ 0.0012311600000000, 0.0001698400000000, 0.0018218900000000 ] - [ 0.0030426200000000, -0.0009570500000000, 0.0050722500000000 ] - [ 0.0002418900000000, -0.0002050700000000, 0.0002770400000000 ] - [ 0.0003155200000000, -0.0004343500000000, 0.0001549400000000 ] - [ -0.0003758300000000, -0.0015854000000000, 0.0000078300000000 ] - [ 0.0005080300000000, 0.0012185900000000, -0.0005108400000000 ] - [ -0.0006188700000000, -0.0013439900000000, 0.0013857400000000 ] - [ -0.0011032400000000, 0.0009057300000000, 0.0022031600000000 ] - [ 0.0010262300000000, -0.0004077400000000, -0.0001379200000000 ] - [ 0.0016953100000000, -0.0002464700000000, -0.0003603400000000 ] - [ 0.0002700400000000, -0.0003317600000000, 0.0003445600000000 ] - [ 0.0002569700000000, -0.0003126900000000, 0.0003215000000000 ] - [ -0.0003142400000000, 0.0010706200000000, 0.0019607200000000 ] - [ -0.0001434000000000, -0.0002341900000000, 0.0008547700000000 ] - [ 0.0002571800000000, 0.0010630600000000, -0.0022511700000000 ] - [ -0.0001504100000000, 0.0000747300000000, -0.0000535000000000 ] - [ -0.0026998000000000, 0.0004544900000000, -0.0011242900000000 ] - [ -0.0066171100000000, 0.0013954500000000, -0.0000261100000000 ] - [ -0.0004792300000000, 0.0003237900000000, 0.0003774400000000 ] - [ -0.0004905400000000, 0.0002902100000000, 0.0003064600000000 ] - [ 0.0006318500000000, -0.0000054800000000, -0.0007912900000000 ] - [ 0.0003956900000000, -0.0004505800000000, -0.0001818200000000 ] - [ 0.0045715200000000, 0.0012347600000000, 0.0057204400000000 ] - [ 0.0003679300000000, -0.0005738900000000, -0.0001642000000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000398400000000, -0.0004587400000000, -0.0001955300000000 ] - [ -0.0001436600000000, 0.0001508200000000, -0.0002287600000000 ] - [ 0.0010102700000000, -0.0014890300000000, 0.0002025600000000 ] - [ -0.0002791100000000, 0.0006846100000000, 0.0004516500000000 ] - [ 0.0006366700000000, 0.0003697700000000, 0.0006985400000000 ] - [ -0.0019924400000000, -0.0002705900000000, -0.0008087000000000 ] - [ 0.0001839700000000, 0.0003487000000000, -0.0002753300000000 ] - [ -0.0000635500000000, -0.0000176200000000, 0.0000310500000000 ] - [ -0.0000818300000000, -0.0001968800000000, -0.0001631100000000 ] - [ 0.0000250000000000, 0.0005248900000000, -0.0002276300000000 ] - [ -0.0044571000000000, -0.0074690600000000, -0.0037726400000000 ] - [ 0.0015223100000000, 0.0034551700000000, 0.0005091400000000 ] - [ -0.0020357400000000, 0.0013375100000000, 0.0023644000000000 ] - [ 0.0084856200000000, 0.0057363400000000, -0.0094565500000000 ] - [ -0.0000476900000000, 0.0001092400000000, -0.0007641800000000 ] - [ 0.0001021700000000, -0.0004897900000000, -0.0000242800000000 ] - [ 0.0027241700000000, 0.0025519300000000, 0.0020474000000000 ] - [ -0.0100216900000000, 0.0048917100000000, -0.0067948400000000 ] - [ -0.0004386100000000, 0.0002501000000000, -0.0011486900000000 ] - [ -0.0005083100000000, -0.0001201800000000, -0.0008655000000000 ] - [ 0.0004162800000000, -0.0005286700000000, -0.0008413900000000 ] - [ 0.0006042400000000, 0.0003674300000000, -0.0011308800000000 ] - [ -0.0000460900000000, -0.0004233200000000, -0.0005989900000000 ] - [ 0.0003312800000000, 0.0001959000000000, -0.0004417700000000 ] - [ -0.0016465500000000, 0.0003268600000000, -0.0002829200000000 ] - [ 0.0017001900000000, -0.0002386500000000, 0.0000125900000000 ] - [ -0.0007017900000000, 0.0000675200000000, -0.0012454800000000 ] - [ -0.0005074600000000, -0.0001414800000000, -0.0010206100000000 ] - [ 0.0005927400000000, -0.0006959100000000, -0.0010183900000000 ] - [ 0.0004964700000000, 0.0007488100000000, -0.0010537300000000 ] - [ 0.0007089200000000, -0.0072289900000000, -0.0039586400000000 ] - [ -0.0002368700000000, 0.0036213700000000, 0.0006469200000000 ] - [ 0.0000623300000000, 0.0007693500000000, -0.0002839200000000 ] - [ 0.0000578700000000, -0.0012516300000000, 0.0006044600000000 ] - [ 0.0000136000000000, 0.0002753300000000, -0.0004159200000000 ] - [ 0.0000701800000000, -0.0002476200000000, -0.0005366000000000 ] - [ -0.0004897000000000, -0.0026630700000000, -0.0012824600000000 ] - [ 0.0000229100000000, 0.0020878800000000, 0.0005459600000000 ] - [ 0.0001977400000000, -0.0006617700000000, -0.0006682200000000 ] - [ -0.0001301500000000, 0.0006602700000000, -0.0001599800000000 ] - [ -0.0073480800000000, 0.0281168600000000, -0.0191102900000000 ] - [ 0.0027927000000000, 0.0158389900000000, 0.0064593100000000 ] - [ 0.0000872500000000, -0.0002122000000000, -0.0003629200000000 ] - [ 0.0000584900000000, 0.0002260700000000, -0.0007960200000000 ] - [ 0.0385304100000000, -0.1721473900000000, 0.1109537100000000 ] - [ -0.0007083600000000, 0.0060925000000000, -0.0006857900000000 ] - [ -0.0004223000000000, -0.0000464000000000, -0.0002311600000000 ] - [ -0.0004755100000000, 0.0005107800000000, -0.0003430200000000 ] - [ 0.0006810300000000, -0.0001217000000000, 0.0011324700000000 ] - [ -0.0000053100000000, 0.0005006900000000, -0.0021172700000000 ] - [ 0.0012737900000000, 0.0004927600000000, -0.0010206200000000 ] - [ 0.0001061900000000, -0.0001172800000000, 0.0008233500000000 ] - [ -0.0004936600000000, -0.0007354600000000, 0.0002914700000000 ] - [ -0.0003394300000000, 0.0007444100000000, 0.0007260700000000 ] - [ -0.0005318800000000, -0.0003793500000000, -0.0002745200000000 ] - [ -0.0004630500000000, -0.0000561700000000, -0.0001420100000000 ] - [ -0.0003786600000000, 0.0005846100000000, 0.0010105000000000 ] - [ 0.0022850600000000, -0.0011920600000000, -0.0014787900000000 ] - [ -0.0001418900000000, 0.0005894700000000, -0.0003955500000000 ] - [ 0.0005016800000000, -0.0011825300000000, -0.0002754200000000 ] - [ -0.0011312900000000, -0.0013648500000000, 0.0009791500000000 ] - [ 0.0016531700000000, 0.0025129100000000, -0.0007788000000000 ] - [ -0.0003716000000000, 0.0000687700000000, -0.0008437100000000 ] - [ 0.0000132500000000, -0.0000353600000000, -0.0002325300000000 ] - [ 0.0003383000000000, 0.0004160600000000, -0.0000947200000000 ] - [ 0.0002672800000000, -0.0009979500000000, 0.0001185700000000 ] - [ 0.0002426400000000, -0.0001704400000000, 0.0002504500000000 ] - [ 0.0002680600000000, -0.0004127700000000, 0.0000782000000000 ] - [ -0.0002062400000000, -0.0003227200000000, -0.0001351700000000 ] - [ -0.0002849300000000, -0.0003431800000000, 0.0004514300000000 ] - [ -0.0001448500000000, -0.0004598200000000, 0.0000851800000000 ] - [ -0.0001493100000000, -0.0001899500000000, -0.0001135700000000 ] - [ 0.0009621200000000, 0.0014185700000000, -0.0006363200000000 ] - [ 0.0002061200000000, -0.0012888100000000, -0.0001006500000000 ] - [ 0.0002885300000000, -0.0001741900000000, 0.0002790500000000 ] - [ 0.0002518300000000, -0.0004593400000000, 0.0001976800000000 ] - [ -0.0003970400000000, 0.0000870900000000, -0.0005844500000000 ] - [ 0.0000873700000000, 0.0005659400000000, 0.0014549500000000 ] - [ -0.0008718200000000, -0.0008845700000000, 0.0021939600000000 ] - [ -0.0002000800000000, 0.0010307200000000, -0.0020253200000000 ] - [ -0.0002737600000000, 0.0002437300000000, 0.0000726400000000 ] - [ -0.0001723800000000, 0.0003472900000000, 0.0004568400000000 ] - [ -0.0016929200000000, -0.0004444500000000, 0.0005070700000000 ] - [ 0.0014005400000000, 0.0002691100000000, -0.0014589700000000 ] - [ -0.0001799300000000, 0.0043730400000000, 0.0009336800000000 ] - [ 0.0002383900000000, -0.0018698500000000, 0.0002161800000000 ] - [ 0.0002807900000000, 0.0005296500000000, 0.0007861200000000 ] - [ 0.0001581800000000, -0.0000039300000000, -0.0000139200000000 ] - [ -0.0002248600000000, -0.0003346000000000, 0.0000560200000000 ] - [ -0.0002833600000000, -0.0002519200000000, 0.0005566000000000 ] - [ 0.0022395800000000, -0.0014904500000000, 0.0003056500000000 ] - [ -0.0023079500000000, 0.0000091000000000, -0.0013881300000000 ] - [ 0.0039510500000000, 0.0051322400000000, 0.0002250400000000 ] - [ 0.0005370700000000, -0.0018552900000000, -0.0001515100000000 ] - [ 0.0002060500000000, 0.0004216200000000, 0.0002657100000000 ] - [ 0.0002537900000000, 0.0002087700000000, 0.0001581400000000 ] - [ 0.0002364800000000, 0.0006092300000000, 0.0010215200000000 ] - [ 0.0002296000000000, -0.0001865400000000, 0.0010380100000000 ] - [ -0.0002028500000000, 0.0018337300000000, -0.0000835200000000 ] - [ 0.0003427700000000, -0.0009541200000000, -0.0000113600000000 ] - [ 0.0001762000000000, 0.0001653000000000, 0.0010381100000000 ] - [ 0.0001655500000000, -0.0007023900000000, 0.0012583600000000 ] - [ -0.0280880400000000, 0.0781740700000000, -0.0692935200000000 ] - [ -0.0002163400000000, -0.0110983600000000, 0.0009618100000000 ] - [ -0.0018168700000000, -0.0020452300000000, -0.0028879900000000 ] - [ 0.0036108600000000, 0.0036315200000000, 0.0073795100000000 ] - [ -0.0005030000000000, -0.0011752400000000, 0.0015743400000000 ] - [ 0.0000144800000000, 0.0007691100000000, 0.0003524900000000 ] - [ 0.0029810000000000, 0.0005727100000000, -0.0011058700000000 ] - [ -0.0083431100000000, -0.0012355600000000, 0.0012517800000000 ] - [ 0.0002572200000000, -0.0000492600000000, 0.0015045200000000 ] - [ -0.0003802000000000, 0.0004290500000000, 0.0009442500000000 ] - [ 0.0001855700000000, -0.0003165700000000, 0.0003297500000000 ] - [ -0.0002803900000000, -0.0005000200000000, -0.0011105000000000 ] - [ -0.0000155900000000, -0.0002742900000000, 0.0004647300000000 ] - [ -0.0000879800000000, -0.0003602600000000, 0.0003555800000000 ] - [ -0.0000802800000000, 0.0014780100000000, 0.0004174700000000 ] - [ 0.0003221900000000, -0.0009976000000000, 0.0003806900000000 ] - [ -0.0014911500000000, 0.0009664500000000, 0.0010699900000000 ] - [ 0.0004864600000000, -0.0002185400000000, -0.0004071300000000 ] - [ -0.0018476700000000, -0.0083139800000000, -0.0056059000000000 ] - [ -0.0031394200000000, 0.0536138400000000, -0.0085159200000000 ] - [ -0.0002879600000000, 0.0000701800000000, 0.0006266400000000 ] - [ -0.0001388100000000, 0.0005957700000000, 0.0004507900000000 ] - [ 0.0002292700000000, 0.0012792500000000, -0.0000094600000000 ] - [ 0.0000194200000000, -0.0016258900000000, 0.0007084600000000 ] - [ 0.0016048900000000, 0.0002536300000000, 0.0016534400000000 ] - [ 0.0000006700000000, -0.0011132900000000, -0.0004341400000000 ]- atom: 45 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000412600000000, 0.0000802600000000, 0.0002926300000000 ] - [ 0.0001576900000000, -0.0005322600000000, 0.0003195600000000 ] - [ -0.0010104100000000, 0.0011074400000000, -0.0001210300000000 ] - [ 0.0002762900000000, -0.0010604500000000, -0.0003563000000000 ] - [ -0.0006355500000000, 0.0000059300000000, -0.0006077100000000 ] - [ 0.0019898200000000, 0.0006577000000000, 0.0009061200000000 ] - [ -0.0001996700000000, 0.0000281400000000, 0.0003841100000000 ] - [ 0.0000515500000000, 0.0004023100000000, 0.0000551500000000 ] - [ 0.0000959200000000, 0.0005764300000000, 0.0002646400000000 ] - [ -0.0000143100000000, -0.0001454900000000, 0.0003280900000000 ] - [ 0.0045780500000000, 0.0077854900000000, 0.0039832400000000 ] - [ -0.0015498800000000, -0.0030897000000000, -0.0004231700000000 ] - [ 0.0020114800000000, -0.0017167900000000, -0.0022585400000000 ] - [ -0.0085650000000000, -0.0061774000000000, 0.0096817700000000 ] - [ 0.0000353900000000, -0.0004978300000000, 0.0008482600000000 ] - [ -0.0001099300000000, 0.0001188800000000, 0.0001279200000000 ] - [ -0.0036317900000000, -0.0023734300000000, -0.0035466900000000 ] - [ 0.0092143100000000, -0.0047911100000000, 0.0053235700000000 ] - [ -0.0004928400000000, -0.0000714700000000, -0.0003506300000000 ] - [ -0.0004088800000000, 0.0003045300000000, -0.0006290900000000 ] - [ 0.0005049900000000, 0.0003509300000000, -0.0006576600000000 ] - [ 0.0003173800000000, -0.0005398700000000, -0.0003783500000000 ] - [ 0.0009852900000000, 0.0002503100000000, -0.0009113900000000 ] - [ 0.0006030300000000, -0.0003678700000000, -0.0010769800000000 ] - [ 0.0007110000000000, -0.0005106200000000, -0.0012240500000000 ] - [ -0.0026358000000000, 0.0000678800000000, -0.0015262900000000 ] - [ -0.0002088400000000, -0.0002445600000000, -0.0002576100000000 ] - [ -0.0004253600000000, -0.0000349400000000, -0.0004823300000000 ] - [ 0.0003402100000000, 0.0008690200000000, -0.0004948500000000 ] - [ 0.0004355100000000, -0.0005686400000000, -0.0004428000000000 ] - [ 0.0002201700000000, 0.0073475700000000, 0.0025822900000000 ] - [ 0.0011815100000000, -0.0034512900000000, -0.0021635500000000 ] - [ 0.0001318900000000, -0.0009210600000000, -0.0001294300000000 ] - [ 0.0001331900000000, 0.0011175000000000, -0.0010292900000000 ] - [ 0.0001737400000000, -0.0004102100000000, -0.0000112300000000 ] - [ 0.0001236400000000, 0.0001134700000000, 0.0001307200000000 ] - [ 0.0003003200000000, 0.0028102700000000, 0.0008728400000000 ] - [ -0.0002127400000000, -0.0019464300000000, -0.0009506300000000 ] - [ -0.0003966400000000, 0.0008197500000000, 0.0002666300000000 ] - [ -0.0000596900000000, -0.0005254600000000, -0.0002526300000000 ] - [ 0.0074149600000000, -0.0275128000000000, 0.0183433700000000 ] - [ -0.0026422300000000, -0.0158654200000000, -0.0070026000000000 ] - [ 0.0001062800000000, 0.0003548400000000, -0.0000417000000000 ] - [ 0.0001325400000000, -0.0000706300000000, 0.0003738000000000 ] - [ -0.0387290100000000, 0.1763728900000000, -0.1095072400000000 ] - [ -0.0001073900000000, -0.0058491700000000, 0.0008970400000000 ] - [ -0.0004025100000000, 0.0002982900000000, 0.0004260800000000 ] - [ -0.0003444000000000, -0.0002761800000000, 0.0005461000000000 ] - [ 0.0001418400000000, 0.0003589400000000, -0.0009281400000000 ] - [ 0.0008215100000000, -0.0002608200000000, 0.0023458000000000 ] - [ -0.0004592700000000, -0.0002728500000000, 0.0012321400000000 ] - [ 0.0007115300000000, 0.0003645000000000, -0.0006154600000000 ] - [ -0.0003249700000000, 0.0004912300000000, -0.0000964100000000 ] - [ -0.0004881400000000, -0.0009918100000000, -0.0005423700000000 ] - [ -0.0002884500000000, 0.0001176600000000, 0.0004745400000000 ] - [ -0.0003540500000000, -0.0001820800000000, 0.0003499700000000 ] - [ 0.0011948400000000, -0.0008344900000000, -0.0008053700000000 ] - [ -0.0014757400000000, 0.0009457400000000, 0.0016855900000000 ] - [ 0.0009543800000000, -0.0008382400000000, 0.0005975500000000 ] - [ 0.0003219300000000, 0.0009522800000000, 0.0004748400000000 ] - [ 0.0009428900000000, 0.0012032100000000, -0.0014074400000000 ] - [ -0.0018530800000000, -0.0026345900000000, 0.0003691300000000 ] - [ 0.0001830900000000, -0.0002290500000000, 0.0004405100000000 ] - [ -0.0002078800000000, -0.0000982400000000, -0.0001790800000000 ] - [ 0.0001364800000000, -0.0009943800000000, 0.0002293700000000 ] - [ 0.0002058400000000, 0.0004239800000000, 0.0000104100000000 ] - [ 0.0002339500000000, -0.0004060800000000, -0.0001222900000000 ] - [ 0.0002065400000000, -0.0001628600000000, 0.0000549500000000 ] - [ -0.0002912100000000, -0.0003125400000000, 0.0002190300000000 ] - [ -0.0002138200000000, -0.0002912400000000, -0.0003686400000000 ] - [ -0.0003520900000000, -0.0001694400000000, -0.0000009800000000 ] - [ -0.0003489600000000, -0.0004494200000000, 0.0001971400000000 ] - [ -0.0004829400000000, -0.0020566000000000, 0.0007319700000000 ] - [ 0.0002921100000000, 0.0006562400000000, 0.0001864100000000 ] - [ 0.0002069100000000, -0.0004635300000000, -0.0001993800000000 ] - [ 0.0002454400000000, -0.0001742800000000, -0.0001139500000000 ] - [ -0.0000981400000000, 0.0005486500000000, 0.0006662500000000 ] - [ -0.0005835000000000, 0.0000655500000000, -0.0013770900000000 ] - [ 0.0003736500000000, 0.0015330900000000, -0.0021040200000000 ] - [ -0.0002953800000000, -0.0004167000000000, 0.0021189300000000 ] - [ -0.0002026200000000, 0.0003336800000000, 0.0000569200000000 ] - [ -0.0003029600000000, 0.0002286100000000, -0.0003257300000000 ] - [ 0.0012108300000000, 0.0010281200000000, -0.0003708400000000 ] - [ -0.0018861900000000, 0.0003019300000000, 0.0015972600000000 ] - [ 0.0006702100000000, -0.0038320500000000, -0.0008146500000000 ] - [ 0.0002367900000000, 0.0024502200000000, -0.0000866300000000 ] - [ 0.0001924700000000, 0.0000460200000000, -0.0006702700000000 ] - [ 0.0003153100000000, 0.0005783900000000, 0.0001520000000000 ] - [ -0.0002475000000000, -0.0002399100000000, 0.0000754800000000 ] - [ -0.0001916400000000, -0.0003252200000000, -0.0004274500000000 ] - [ -0.0027096000000000, 0.0009260300000000, -0.0001708000000000 ] - [ 0.0018432600000000, -0.0006020400000000, 0.0015275800000000 ] - [ -0.0034280600000000, -0.0045497200000000, -0.0001226200000000 ] - [ -0.0000466800000000, 0.0024911400000000, 0.0002379900000000 ] - [ 0.0002871400000000, 0.0002130200000000, -0.0001844200000000 ] - [ 0.0002414700000000, 0.0004260300000000, -0.0000746600000000 ] - [ 0.0000362500000000, -0.0000975000000000, 0.0001718200000000 ] - [ 0.0000323500000000, 0.0007044500000000, 0.0001571300000000 ] - [ 0.0004682500000000, -0.0013283700000000, 0.0012977500000000 ] - [ -0.0000691400000000, 0.0014799200000000, 0.0012229200000000 ] - [ 0.0000930400000000, -0.0006845200000000, 0.0001637200000000 ] - [ 0.0001073600000000, 0.0001770600000000, -0.0000702900000000 ] - [ 0.0274251200000000, -0.0785292400000000, 0.0682448700000000 ] - [ 0.0004979900000000, 0.0105928000000000, 0.0002249500000000 ] - [ 0.0015382100000000, 0.0015317200000000, 0.0040786000000000 ] - [ -0.0038841900000000, -0.0041624900000000, -0.0062038000000000 ] - [ 0.0002342300000000, 0.0006701400000000, -0.0003877600000000 ] - [ -0.0002826400000000, -0.0013065800000000, 0.0008351800000000 ] - [ -0.0032313500000000, -0.0000361700000000, 0.0022984300000000 ] - [ 0.0080953400000000, 0.0017381100000000, -0.0000457700000000 ] - [ -0.0005203400000000, 0.0005913400000000, -0.0003068100000000 ] - [ 0.0001123900000000, 0.0000769300000000, 0.0002500300000000 ] - [ -0.0004838300000000, -0.0003473700000000, -0.0001128700000000 ] - [ -0.0000185200000000, -0.0001749700000000, 0.0013304000000000 ] - [ -0.0002849200000000, -0.0003958600000000, -0.0002549900000000 ] - [ -0.0002107300000000, -0.0003128200000000, -0.0001455900000000 ] - [ 0.0003807600000000, -0.0008077700000000, -0.0002055700000000 ] - [ -0.0000232700000000, 0.0016714000000000, -0.0001725300000000 ] - [ 0.0018308300000000, -0.0002827300000000, -0.0008682000000000 ] - [ -0.0001951400000000, 0.0008871500000000, 0.0006293400000000 ] - [ 0.0015420900000000, 0.0089669300000000, 0.0058008900000000 ] - [ 0.0031313200000000, -0.0569829600000000, 0.0097856400000000 ] - [ -0.0000122600000000, 0.0006039100000000, -0.0004169400000000 ] - [ -0.0001613800000000, 0.0000702200000000, -0.0002426300000000 ] - [ 0.0000722700000000, -0.0019562800000000, 0.0002205400000000 ] - [ 0.0002829900000000, 0.0009555000000000, -0.0004997600000000 ] - [ -0.0013320500000000, -0.0009408500000000, -0.0014805400000000 ] - [ 0.0003069300000000, 0.0004440400000000, 0.0006585900000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006674300000000, -0.0001597700000000, 0.0014228800000000 ] - [ 0.0003708500000000, -0.0004240700000000, 0.0009412800000000 ] - [ -0.0025152300000000, 0.0001517600000000, -0.0022100400000000 ] - [ -0.0002476800000000, -0.0003905000000000, -0.0009761100000000 ] - [ 0.0005678000000000, 0.0001754300000000, -0.0005439400000000 ] - [ 0.0018044700000000, -0.0003060100000000, -0.0001728300000000 ] - [ -0.0006068200000000, 0.0000094900000000, 0.0009690900000000 ] - [ -0.0006466400000000, 0.0007926300000000, 0.0007413200000000 ] - [ 0.0000703800000000, 0.0004150100000000, 0.0014474000000000 ] - [ 0.0002081500000000, 0.0001357800000000, 0.0009650300000000 ] - [ 0.0164547900000000, -0.0035211700000000, 0.0064453500000000 ] - [ 0.0000246100000000, -0.0002938100000000, -0.0006666500000000 ] - [ -0.0005524400000000, 0.0017062400000000, -0.0011635500000000 ] - [ -0.0079434600000000, -0.0086097600000000, 0.0065699600000000 ] - [ 0.0000167500000000, -0.0010957000000000, 0.0014088200000000 ] - [ 0.0001722300000000, 0.0006216500000000, 0.0014947400000000 ] - [ -0.0003695100000000, 0.0015378800000000, -0.0024151200000000 ] - [ 0.0049197100000000, -0.0042399100000000, -0.0001642500000000 ] - [ -0.0003014900000000, -0.0000856500000000, 0.0005853900000000 ] - [ -0.0001726300000000, 0.0005637200000000, 0.0004773900000000 ] - [ 0.0000142700000000, -0.0000166100000000, 0.0003596100000000 ] - [ 0.0000564800000000, -0.0003615900000000, 0.0001721000000000 ] - [ 0.0021306100000000, 0.0002364300000000, -0.0014259000000000 ] - [ 0.0008453600000000, -0.0000787100000000, -0.0015135900000000 ] - [ -0.0009208600000000, 0.0001223800000000, -0.0025803600000000 ] - [ -0.0026360200000000, -0.0000824800000000, -0.0028602000000000 ] - [ 0.0000924100000000, -0.0005431400000000, 0.0005403500000000 ] - [ 0.0000021000000000, -0.0000487400000000, 0.0005313100000000 ] - [ 0.0002688800000000, 0.0007417200000000, 0.0027384200000000 ] - [ 0.0002673400000000, -0.0000843100000000, 0.0003554200000000 ] - [ -0.0021945000000000, -0.0067667800000000, 0.0263078600000000 ] - [ 0.0005248600000000, -0.0005319700000000, -0.0014111600000000 ] - [ 0.0000376700000000, -0.0003580500000000, -0.0011018600000000 ] - [ -0.0000785500000000, 0.0012701800000000, -0.0018180500000000 ] - [ 0.0002482800000000, -0.0003716700000000, 0.0006620100000000 ] - [ 0.0002538400000000, -0.0003613000000000, 0.0008493500000000 ] - [ 0.0029765200000000, -0.0005454500000000, 0.0019138200000000 ] - [ 0.0000770700000000, -0.0001959100000000, -0.0002240600000000 ] - [ -0.0016755700000000, 0.0016540100000000, 0.0016333500000000 ] - [ -0.0002470900000000, -0.0004980800000000, 0.0002677900000000 ] - [ 0.0028173800000000, -0.0141957400000000, -0.0018748700000000 ] - [ -0.0000200400000000, 0.0012932200000000, -0.0028523200000000 ] - [ 0.0001172700000000, 0.0008220600000000, 0.0012297800000000 ] - [ 0.0002205600000000, 0.0001664000000000, 0.0011413800000000 ] - [ -0.0736604400000000, 0.1074393300000000, -0.2293425800000000 ] - [ -0.0008518100000000, -0.0006416300000000, -0.0017996100000000 ] - [ -0.0002293100000000, -0.0001817300000000, 0.0024692000000000 ] - [ -0.0002214700000000, -0.0003026700000000, 0.0013328000000000 ] - [ 0.0009292700000000, 0.0008628100000000, 0.0002378900000000 ] - [ 0.0007679500000000, -0.0009854600000000, 0.0016103700000000 ] - [ -0.0014043400000000, -0.0020855000000000, 0.0016072300000000 ] - [ -0.0001617800000000, 0.0011698400000000, 0.0002505800000000 ] - [ -0.0005843400000000, -0.0003356400000000, -0.0019250200000000 ] - [ -0.0006233000000000, -0.0007818000000000, -0.0012368300000000 ] - [ -0.0000924300000000, 0.0002289000000000, 0.0014458200000000 ] - [ -0.0002165500000000, 0.0001043600000000, 0.0010770800000000 ] - [ 0.0001033900000000, 0.0003551400000000, 0.0004632200000000 ] - [ -0.0013745900000000, 0.0002262300000000, 0.0013886600000000 ] - [ 0.0008363900000000, -0.0010504100000000, 0.0004672600000000 ] - [ 0.0008567800000000, 0.0014374500000000, 0.0013871700000000 ] - [ -0.0024388400000000, 0.0018417300000000, 0.0005181800000000 ] - [ -0.0020095000000000, -0.0021202400000000, 0.0000566900000000 ] - [ 0.0006360800000000, -0.0011737600000000, 0.0016173500000000 ] - [ 0.0000310000000000, 0.0003366700000000, 0.0001492200000000 ] - [ -0.0001728000000000, -0.0006683100000000, 0.0004500600000000 ] - [ 0.0001595900000000, 0.0000221600000000, 0.0001825600000000 ] - [ 0.0003823400000000, -0.0002768700000000, -0.0005268100000000 ] - [ 0.0002930600000000, -0.0002639500000000, -0.0001229900000000 ] - [ -0.0001617100000000, -0.0004640600000000, -0.0002110800000000 ] - [ -0.0001836100000000, -0.0001954100000000, -0.0004401800000000 ] - [ -0.0003992600000000, 0.0001123900000000, 0.0001382600000000 ] - [ -0.0004315300000000, -0.0006448100000000, 0.0002663500000000 ] - [ 0.0018425900000000, -0.0009537200000000, 0.0029135600000000 ] - [ 0.0002534600000000, 0.0000319400000000, 0.0008516500000000 ] - [ 0.0001659800000000, -0.0004052100000000, -0.0008635400000000 ] - [ 0.0002227700000000, -0.0002501300000000, -0.0005101100000000 ] - [ -0.0002474400000000, -0.0001205900000000, -0.0005263300000000 ] - [ -0.0005648800000000, 0.0009481300000000, -0.0017758800000000 ] - [ -0.0000498700000000, 0.0023735500000000, -0.0007629600000000 ] - [ -0.0001673600000000, -0.0027337400000000, -0.0008578700000000 ] - [ -0.0002951600000000, 0.0001913300000000, -0.0005981200000000 ] - [ -0.0003210500000000, 0.0003706700000000, -0.0007962000000000 ] - [ 0.0003982500000000, 0.0009025400000000, 0.0010967300000000 ] - [ 0.0000435600000000, -0.0004636600000000, 0.0017313400000000 ] - [ -0.0019946800000000, 0.0013822600000000, 0.0113893100000000 ] - [ 0.0000606100000000, 0.0013224300000000, 0.0002779500000000 ] - [ -0.0004824600000000, 0.0002273600000000, -0.0026830800000000 ] - [ 0.0002864600000000, 0.0003337400000000, -0.0002554500000000 ] - [ -0.0001868800000000, -0.0003584300000000, -0.0006146600000000 ] - [ -0.0001737800000000, -0.0001962600000000, -0.0008693500000000 ] - [ -0.0013514100000000, 0.0011429100000000, 0.0009740200000000 ] - [ -0.0007134400000000, -0.0017386200000000, 0.0016567100000000 ] - [ 0.0026825500000000, 0.0004245200000000, 0.0049083900000000 ] - [ 0.0002701600000000, 0.0010837700000000, 0.0008436600000000 ] - [ 0.0003322200000000, 0.0003467500000000, -0.0010777200000000 ] - [ 0.0002410900000000, 0.0003211500000000, -0.0005107300000000 ] - [ -0.0003893400000000, 0.0004358800000000, -0.0013540700000000 ] - [ -0.0001266600000000, 0.0005966300000000, -0.0008607600000000 ] - [ 0.0009162100000000, -0.0012816500000000, 0.0035503500000000 ] - [ 0.0002689400000000, 0.0006445400000000, 0.0022247300000000 ] - [ 0.0006449100000000, -0.0010050500000000, -0.0030755400000000 ] - [ -0.0000064600000000, -0.0002106800000000, -0.0012426500000000 ] - [ 0.0514106900000000, -0.0680823700000000, 0.1667524800000000 ] - [ 0.0004347200000000, 0.0005665400000000, 0.0022094500000000 ] - [ -0.0010592100000000, -0.0005807600000000, 0.0010210800000000 ] - [ -0.0030009100000000, 0.0014816200000000, -0.0022161200000000 ] - [ 0.0006236500000000, 0.0007634800000000, -0.0018564900000000 ] - [ 0.0003788800000000, -0.0024417800000000, -0.0007547400000000 ] - [ 0.0013975400000000, -0.0022228400000000, 0.0018616900000000 ] - [ 0.0080052200000000, 0.0018295000000000, 0.0011089000000000 ] - [ -0.0007406700000000, 0.0020292000000000, -0.0008915500000000 ] - [ -0.0005236800000000, -0.0005480900000000, -0.0012282000000000 ] - [ -0.0001880500000000, 0.0000360400000000, 0.0013962800000000 ] - [ 0.0000548900000000, -0.0003673500000000, 0.0021241900000000 ] - [ -0.0003639300000000, -0.0004262800000000, -0.0010737400000000 ] - [ -0.0002807900000000, -0.0003991300000000, -0.0011030700000000 ] - [ -0.0007363000000000, -0.0007374300000000, -0.0021781100000000 ] - [ -0.0000136900000000, 0.0011445200000000, -0.0007488700000000 ] - [ 0.0082796000000000, 0.0017419300000000, -0.0015416300000000 ] - [ 0.0005104100000000, 0.0001237400000000, 0.0007562400000000 ] - [ 0.0012773800000000, 0.0004375800000000, 0.0061508400000000 ] - [ 0.0005900500000000, -0.0064979700000000, 0.0082128700000000 ] - [ -0.0001460700000000, 0.0005176900000000, -0.0015783200000000 ] - [ -0.0001599100000000, 0.0002368700000000, -0.0016492400000000 ] - [ 0.0007965900000000, -0.0006895800000000, -0.0014032500000000 ] - [ 0.0003957700000000, 0.0000120800000000, -0.0010244300000000 ] - [ -0.0032491500000000, -0.0016332000000000, -0.0037763900000000 ] - [ -0.0001297400000000, 0.0001298200000000, 0.0005396100000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006496900000000, -0.0002212000000000, -0.0013069900000000 ] - [ -0.0003359100000000, 0.0000388300000000, -0.0008337800000000 ] - [ 0.0025621000000000, -0.0005438100000000, 0.0023357800000000 ] - [ 0.0002496900000000, 0.0000146700000000, 0.0011038000000000 ] - [ -0.0005996600000000, 0.0002089100000000, 0.0006540700000000 ] - [ -0.0018597900000000, 0.0006921600000000, 0.0002733800000000 ] - [ 0.0005778800000000, 0.0003781000000000, -0.0008617600000000 ] - [ 0.0006091700000000, -0.0004094500000000, -0.0006358500000000 ] - [ -0.0000316100000000, -0.0000308100000000, -0.0013360400000000 ] - [ -0.0001742100000000, 0.0002480400000000, -0.0008574100000000 ] - [ -0.0165714900000000, 0.0039401600000000, -0.0062925800000000 ] - [ 0.0000057100000000, 0.0006848500000000, 0.0007861100000000 ] - [ 0.0005154100000000, -0.0020846700000000, 0.0012662300000000 ] - [ 0.0078946300000000, 0.0081683500000000, -0.0064484800000000 ] - [ -0.0000560600000000, 0.0007156300000000, -0.0013015200000000 ] - [ -0.0001985800000000, -0.0010100300000000, -0.0013824500000000 ] - [ -0.0005357400000000, -0.0013613900000000, 0.0009252500000000 ] - [ -0.0058344900000000, 0.0044132300000000, -0.0013777300000000 ] - [ -0.0005979400000000, 0.0002741300000000, -0.0020633000000000 ] - [ -0.0007223300000000, -0.0003782700000000, -0.0019474400000000 ] - [ 0.0008865400000000, -0.0001680400000000, -0.0018388500000000 ] - [ 0.0008479300000000, 0.0001874200000000, -0.0016691800000000 ] - [ -0.0012295300000000, -0.0004180000000000, -0.0000586300000000 ] - [ 0.0000630000000000, -0.0000921800000000, 0.0000183100000000 ] - [ 0.0000196500000000, -0.0003007000000000, 0.0010932400000000 ] - [ 0.0017340500000000, -0.0000990200000000, 0.0013691900000000 ] - [ -0.0009960600000000, 0.0003608500000000, -0.0020221800000000 ] - [ -0.0009083900000000, -0.0001324900000000, -0.0020153800000000 ] - [ 0.0006377600000000, -0.0005685100000000, -0.0042213200000000 ] - [ 0.0006356500000000, 0.0002653000000000, -0.0018343700000000 ] - [ 0.0031675400000000, 0.0070719500000000, -0.0283658800000000 ] - [ 0.0003633400000000, 0.0007355600000000, -0.0000294200000000 ] - [ 0.0001486700000000, 0.0002224500000000, 0.0006729100000000 ] - [ 0.0002630500000000, -0.0014162200000000, 0.0013890500000000 ] - [ -0.0000646200000000, 0.0002421800000000, -0.0010927600000000 ] - [ -0.0000677400000000, 0.0002371200000000, -0.0012791400000000 ] - [ -0.0031348200000000, 0.0006422400000000, -0.0023490300000000 ] - [ -0.0002624700000000, 0.0003241100000000, -0.0002137800000000 ] - [ 0.0015063800000000, -0.0015256800000000, -0.0020765600000000 ] - [ 0.0000616200000000, 0.0006265400000000, -0.0006975700000000 ] - [ -0.0026534300000000, 0.0143908700000000, 0.0015213600000000 ] - [ 0.0002307700000000, -0.0010647200000000, 0.0024807800000000 ] - [ 0.0000685300000000, -0.0006858700000000, -0.0016599300000000 ] - [ -0.0000316900000000, -0.0000081800000000, -0.0015843100000000 ] - [ 0.0773007900000000, -0.1130904600000000, 0.2371620000000000 ] - [ 0.0000230000000000, 0.0009176200000000, 0.0019678700000000 ] - [ -0.0006092700000000, 0.0004504300000000, -0.0023128400000000 ] - [ -0.0006077000000000, 0.0005663700000000, -0.0011587000000000 ] - [ -0.0000934700000000, -0.0005874800000000, -0.0000723800000000 ] - [ 0.0000525400000000, 0.0012457400000000, -0.0014153000000000 ] - [ 0.0022425900000000, 0.0023651100000000, -0.0014190800000000 ] - [ 0.0009834400000000, -0.0009176900000000, -0.0000465900000000 ] - [ -0.0002451600000000, 0.0000708800000000, 0.0021077700000000 ] - [ -0.0002201400000000, 0.0005114900000000, 0.0013852200000000 ] - [ -0.0007403000000000, -0.0004984600000000, -0.0012798600000000 ] - [ -0.0006105100000000, -0.0003659300000000, -0.0008907100000000 ] - [ 0.0007272100000000, -0.0006163200000000, -0.0002856300000000 ] - [ 0.0022079400000000, -0.0004998100000000, -0.0012197600000000 ] - [ -0.0000106000000000, 0.0007898100000000, -0.0002747200000000 ] - [ -0.0000202200000000, -0.0017066200000000, -0.0012244400000000 ] - [ 0.0022473400000000, -0.0019908100000000, -0.0009587600000000 ] - [ 0.0018281600000000, 0.0020390200000000, -0.0004820800000000 ] - [ -0.0008265500000000, 0.0010332600000000, -0.0020434300000000 ] - [ -0.0002165500000000, -0.0004644000000000, -0.0005760400000000 ] - [ 0.0006560300000000, 0.0000870500000000, -0.0003146100000000 ] - [ 0.0003234400000000, -0.0006041800000000, -0.0000525800000000 ] - [ 0.0000968200000000, -0.0003021000000000, 0.0006590200000000 ] - [ 0.0001874200000000, -0.0003173500000000, 0.0002553100000000 ] - [ -0.0003337600000000, -0.0001742800000000, 0.0002964100000000 ] - [ -0.0003141500000000, -0.0004386000000000, 0.0005259900000000 ] - [ -0.0000970700000000, -0.0007487800000000, -0.0000564900000000 ] - [ -0.0000636000000000, 0.0000098500000000, -0.0001876500000000 ] - [ -0.0013639100000000, 0.0003192500000000, -0.0028254700000000 ] - [ 0.0002367200000000, -0.0006672100000000, -0.0007610900000000 ] - [ 0.0003308800000000, -0.0002317300000000, 0.0009461900000000 ] - [ 0.0002752600000000, -0.0003863300000000, 0.0005950400000000 ] - [ -0.0002461400000000, 0.0007511000000000, 0.0006106000000000 ] - [ 0.0000704100000000, -0.0003051000000000, 0.0018553600000000 ] - [ -0.0004437600000000, -0.0017519500000000, 0.0008428200000000 ] - [ -0.0003259000000000, 0.0033943900000000, 0.0009390200000000 ] - [ -0.0001884600000000, 0.0003884000000000, 0.0007313500000000 ] - [ -0.0001611600000000, 0.0002117200000000, 0.0009338200000000 ] - [ -0.0008779800000000, -0.0003228600000000, -0.0009695200000000 ] - [ -0.0005179400000000, 0.0010426600000000, -0.0016108100000000 ] - [ 0.0022279400000000, -0.0006098600000000, -0.0103970500000000 ] - [ 0.0004161800000000, -0.0007447800000000, -0.0001397800000000 ] - [ 0.0009773300000000, 0.0003539700000000, 0.0028216100000000 ] - [ 0.0001945200000000, 0.0002449000000000, 0.0003877000000000 ] - [ -0.0002940000000000, -0.0002240400000000, 0.0007486300000000 ] - [ -0.0003103400000000, -0.0003836000000000, 0.0010030400000000 ] - [ 0.0008669800000000, -0.0017264100000000, -0.0008425700000000 ] - [ 0.0002206600000000, 0.0011592900000000, -0.0015366100000000 ] - [ -0.0022160900000000, 0.0001998600000000, -0.0048578900000000 ] - [ 0.0002255200000000, -0.0004563300000000, -0.0007555200000000 ] - [ 0.0001563100000000, 0.0002882500000000, 0.0011664600000000 ] - [ 0.0002533700000000, 0.0003149900000000, 0.0005958900000000 ] - [ 0.0006654400000000, 0.0000840700000000, 0.0025567900000000 ] - [ 0.0003935600000000, -0.0000808900000000, 0.0020631600000000 ] - [ -0.0006493000000000, 0.0018105400000000, -0.0023525200000000 ] - [ 0.0000164100000000, -0.0001215800000000, -0.0010119900000000 ] - [ -0.0003687100000000, 0.0004764400000000, 0.0042823200000000 ] - [ 0.0002766900000000, -0.0003239400000000, 0.0024433900000000 ] - [ -0.0551873700000000, 0.0729714100000000, -0.1735443500000000 ] - [ -0.0001572200000000, -0.0011436300000000, -0.0010234800000000 ] - [ 0.0007924200000000, 0.0000544100000000, 0.0001942500000000 ] - [ 0.0027498000000000, -0.0019619400000000, 0.0034416900000000 ] - [ -0.0008975200000000, -0.0012884100000000, 0.0030549800000000 ] - [ -0.0006475000000000, 0.0019326300000000, 0.0019406000000000 ] - [ -0.0016644700000000, 0.0027475400000000, -0.0006597500000000 ] - [ -0.0082877700000000, -0.0013283300000000, 0.0001049600000000 ] - [ 0.0004825700000000, -0.0015070400000000, 0.0020852200000000 ] - [ 0.0002576300000000, 0.0010724200000000, 0.0024311300000000 ] - [ -0.0001093300000000, -0.0007041700000000, -0.0011843800000000 ] - [ -0.0003525400000000, -0.0002937000000000, -0.0019160300000000 ] - [ 0.0000640600000000, -0.0002391900000000, 0.0012874800000000 ] - [ -0.0000175500000000, -0.0002690200000000, 0.0013161300000000 ] - [ 0.0010294100000000, 0.0013980900000000, 0.0023935300000000 ] - [ 0.0003166000000000, -0.0004767400000000, 0.0009653200000000 ] - [ -0.0080456700000000, -0.0010841900000000, 0.0017454100000000 ] - [ -0.0001948600000000, 0.0005448400000000, -0.0005505300000000 ] - [ -0.0015829400000000, 0.0002323400000000, -0.0059290300000000 ] - [ -0.0008818700000000, 0.0072224100000000, -0.0081040000000000 ] - [ -0.0001557400000000, 0.0001452900000000, 0.0017924200000000 ] - [ -0.0001452300000000, 0.0004274700000000, 0.0018639800000000 ] - [ -0.0004896600000000, 0.0000288200000000, 0.0016131500000000 ] - [ -0.0000960400000000, -0.0006846800000000, 0.0012440300000000 ] - [ 0.0035518900000000, 0.0009710800000000, 0.0039841100000000 ] - [ 0.0004279100000000, -0.0007986500000000, -0.0003329800000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0022306500000000, -0.0002392200000000, 0.0017138400000000 ] - [ 0.0005904900000000, -0.0003303300000000, 0.0004645000000000 ] - [ 0.0011723500000000, -0.0000714700000000, -0.0004486100000000 ] - [ 0.0003085000000000, -0.0002922200000000, -0.0000947600000000 ] - [ 0.0039251600000000, 0.0011997600000000, -0.0005569800000000 ] - [ 0.0042055400000000, -0.0022568800000000, -0.0005951400000000 ] - [ 0.0001552900000000, 0.0001500500000000, 0.0000215800000000 ] - [ 0.0001449600000000, 0.0002022800000000, -0.0000027900000000 ] - [ -0.0015393200000000, 0.0000758900000000, -0.0008005000000000 ] - [ -0.0004703400000000, 0.0001157800000000, -0.0002156100000000 ] - [ -0.0006231500000000, 0.0001595900000000, 0.0003372300000000 ] - [ -0.0002693100000000, 0.0001358200000000, 0.0001471100000000 ] - [ -0.0019981700000000, -0.0012494600000000, 0.0004880800000000 ] - [ -0.0017139500000000, -0.0001486500000000, 0.0004032500000000 ] - [ -0.0001785700000000, -0.0002193900000000, 0.0000997400000000 ] - [ -0.0001713300000000, -0.0002018500000000, 0.0000869900000000 ] - [ -0.0014300200000000, 0.0012848300000000, -0.0015858700000000 ] - [ -0.0014279900000000, -0.0016808000000000, -0.0021794600000000 ] - [ -0.0004731800000000, 0.0001532000000000, -0.0005959500000000 ] - [ -0.0004662000000000, 0.0000732400000000, -0.0006419000000000 ] - [ 0.0053117700000000, 0.0004967400000000, 0.0015579300000000 ] - [ 0.0010928500000000, -0.0000959500000000, -0.0008697100000000 ] - [ 0.0006194900000000, 0.0000502400000000, -0.0003163400000000 ] - [ 0.0005599500000000, -0.0001058800000000, -0.0007700500000000 ] - [ -0.0003970300000000, -0.0013376200000000, -0.0000512700000000 ] - [ -0.0010445600000000, 0.0016049600000000, -0.0000710600000000 ] - [ -0.0004513300000000, -0.0001302300000000, -0.0008138300000000 ] - [ -0.0004538200000000, -0.0000202700000000, -0.0008522200000000 ] - [ -0.0017540000000000, 0.0002320900000000, 0.0004128500000000 ] - [ -0.0002590900000000, 0.0000717200000000, -0.0004195600000000 ] - [ 0.0002395900000000, 0.0001188400000000, -0.0008037800000000 ] - [ 0.0003503800000000, 0.0000910700000000, -0.0007620300000000 ] - [ 0.0005008100000000, -0.0004381900000000, -0.0000931700000000 ] - [ 0.0008719900000000, 0.0003104800000000, -0.0000569100000000 ] - [ 0.0005052400000000, -0.0002340000000000, -0.0002392800000000 ] - [ 0.0010268500000000, 0.0004486400000000, -0.0007391700000000 ] - [ 0.0134580800000000, 0.0031514700000000, -0.0001945400000000 ] - [ 0.0000745600000000, 0.0005188700000000, -0.0003540700000000 ] - [ -0.0000358800000000, 0.0000040300000000, -0.0002208200000000 ] - [ -0.0000412300000000, 0.0000638300000000, -0.0002013700000000 ] - [ -0.0003586500000000, 0.0000337800000000, -0.0003102500000000 ] - [ -0.0002915300000000, -0.0000539000000000, -0.0003526600000000 ] - [ -0.0004718800000000, 0.0000537000000000, -0.0000331600000000 ] - [ -0.0002645700000000, 0.0000538000000000, -0.0001501500000000 ] - [ -0.0014665000000000, 0.0002312000000000, -0.0003167800000000 ] - [ -0.0008872400000000, 0.0001617800000000, 0.0000142000000000 ] - [ -0.0008639700000000, 0.0001335700000000, 0.0002332100000000 ] - [ -0.0005899100000000, 0.0001630700000000, 0.0001466200000000 ] - [ -0.0003403100000000, 0.0021959700000000, 0.0005600400000000 ] - [ 0.0000543300000000, -0.0023433100000000, 0.0012067900000000 ] - [ 0.0004426700000000, 0.0001757900000000, 0.0000265000000000 ] - [ 0.0004534000000000, 0.0001181100000000, 0.0000417000000000 ] - [ 0.0036817100000000, 0.0002945100000000, -0.0020289300000000 ] - [ 0.0000687900000000, -0.0001368300000000, -0.0000888500000000 ] - [ 0.0002801300000000, -0.0001773900000000, -0.0006341600000000 ] - [ -0.0002266400000000, -0.0000543200000000, 0.0001420400000000 ] - [ 0.0002579700000000, -0.0015900400000000, -0.0005463800000000 ] - [ -0.0010185700000000, 0.0015183400000000, -0.0001858900000000 ] - [ 0.0003739500000000, -0.0001653700000000, 0.0001502500000000 ] - [ 0.0003629900000000, -0.0000654200000000, 0.0001754700000000 ] - [ -0.0044411600000000, -0.0026634300000000, -0.0008548100000000 ] - [ -0.0003395100000000, 0.0005168000000000, -0.0002153900000000 ] - [ -0.0001598300000000, -0.0001088700000000, -0.0001893700000000 ] - [ -0.0001320000000000, -0.0000250400000000, -0.0002099500000000 ] - [ -0.0346412100000000, -0.0099151800000000, -0.0002039300000000 ] - [ -0.0002918200000000, -0.0002528800000000, 0.0000638600000000 ] - [ 0.0001303400000000, -0.0002917300000000, 0.0000605400000000 ] - [ 0.0001847300000000, -0.0002927600000000, 0.0000601600000000 ] - [ -0.0018260100000000, 0.0015178400000000, 0.0011866300000000 ] - [ -0.0014624300000000, -0.0014936400000000, 0.0005289400000000 ] - [ -0.0003276700000000, -0.0002610900000000, -0.0000458900000000 ] - [ -0.0003178800000000, -0.0003570600000000, 0.0000078900000000 ] - [ 0.0036800900000000, -0.0006228600000000, -0.0035970200000000 ] - [ 0.0001942600000000, -0.0002882000000000, -0.0001409100000000 ] - [ 0.0002880700000000, -0.0003229900000000, 0.0002647400000000 ] - [ 0.0002388200000000, -0.0003169600000000, 0.0000881700000000 ] - [ 0.0005373300000000, 0.0001965100000000, 0.0000589000000000 ] - [ 0.0006613300000000, 0.0005480500000000, -0.0001475200000000 ] - [ -0.0001767400000000, 0.0003107400000000, 0.0000670500000000 ] - [ -0.0001720200000000, 0.0003149800000000, 0.0000844900000000 ] - [ -0.0004148600000000, 0.0000643800000000, -0.0004505700000000 ] - [ -0.0003753000000000, 0.0005173500000000, -0.0004776800000000 ] - [ -0.0004149000000000, 0.0001682800000000, 0.0004324000000000 ] - [ -0.0003754200000000, 0.0004360600000000, 0.0005276400000000 ] - [ 0.0019079300000000, 0.0000522700000000, 0.0000810000000000 ] - [ 0.0007528700000000, 0.0003652300000000, 0.0000833800000000 ] - [ 0.0003252200000000, 0.0002940200000000, 0.0000612200000000 ] - [ 0.0002942600000000, 0.0002879200000000, 0.0000617200000000 ] - [ -0.0000521100000000, -0.0001185300000000, 0.0004170800000000 ] - [ -0.0000558400000000, -0.0004759600000000, 0.0004664800000000 ] - [ -0.0000563100000000, -0.0001966600000000, -0.0002448600000000 ] - [ -0.0000515000000000, -0.0003834100000000, -0.0002435800000000 ] - [ 0.0037745300000000, -0.0000389000000000, 0.0034693100000000 ] - [ 0.0003043300000000, 0.0003861100000000, 0.0003161300000000 ] - [ 0.0003109100000000, 0.0003212800000000, -0.0002089100000000 ] - [ 0.0002645400000000, 0.0003085700000000, -0.0000447900000000 ] - [ -0.0042631600000000, -0.0002351100000000, 0.0024548000000000 ] - [ -0.0006729700000000, 0.0003288000000000, 0.0006298300000000 ] - [ -0.0019265600000000, -0.0005365100000000, -0.0003567200000000 ] - [ -0.0002330400000000, 0.0004508600000000, 0.0006214800000000 ] - [ 0.0021244600000000, -0.0003026400000000, -0.0002214200000000 ] - [ 0.0008984200000000, -0.0003169700000000, 0.0003099100000000 ] - [ 0.0010373200000000, -0.0003519200000000, 0.0009701000000000 ] - [ 0.0005460200000000, -0.0001739200000000, 0.0007363900000000 ] - [ -0.0000982100000000, -0.0045521000000000, 0.0017536200000000 ] - [ 0.0021877800000000, 0.0113554100000000, 0.0014814400000000 ] - [ -0.0003718700000000, -0.0002883400000000, 0.0005516100000000 ] - [ -0.0003493100000000, -0.0002135600000000, 0.0005680100000000 ] - [ 0.0018971400000000, 0.0051083100000000, 0.0001548000000000 ] - [ 0.0021834800000000, -0.0013645600000000, -0.0000088200000000 ] - [ 0.0000578400000000, 0.0003185000000000, 0.0005997800000000 ] - [ 0.0000685400000000, 0.0001911500000000, 0.0006012400000000 ] - [ -0.0026111300000000, 0.0023716900000000, -0.0007437200000000 ] - [ -0.0023861900000000, -0.0015349900000000, 0.0000789800000000 ] - [ -0.0003027200000000, -0.0001680700000000, 0.0001957100000000 ] - [ -0.0002376300000000, -0.0004512000000000, 0.0002207100000000 ] - [ 0.0051921500000000, -0.0010021100000000, -0.0058268800000000 ] - [ 0.0003872300000000, 0.0008365000000000, -0.0005702700000000 ] - [ 0.0002928700000000, 0.0003419900000000, 0.0002887400000000 ] - [ 0.0001886800000000, 0.0003425400000000, 0.0001643000000000 ] - [ 0.0013348900000000, 0.0002253000000000, -0.0000228000000000 ] - [ 0.0013876500000000, 0.0004778000000000, 0.0002486900000000 ] - [ -0.0000048100000000, 0.0003135900000000, 0.0000238500000000 ] - [ 0.0000015900000000, 0.0003578100000000, 0.0000377600000000 ] - [ 0.0043698700000000, -0.0012768300000000, 0.0050553400000000 ] - [ -0.0001023500000000, 0.0000228300000000, 0.0006512900000000 ] - [ 0.0001798100000000, -0.0003536800000000, -0.0000661500000000 ] - [ 0.0001169600000000, -0.0003088600000000, 0.0000698800000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0022045500000000, -0.0001507700000000, -0.0016177600000000 ] - [ -0.0005531300000000, -0.0000586500000000, -0.0003625000000000 ] - [ -0.0011420400000000, -0.0003192400000000, 0.0005483800000000 ] - [ -0.0002687000000000, -0.0000978000000000, 0.0001995500000000 ] - [ -0.0039933300000000, -0.0007820300000000, 0.0006566000000000 ] - [ -0.0042779600000000, 0.0026424800000000, 0.0006956200000000 ] - [ -0.0002047700000000, 0.0002441800000000, 0.0000842700000000 ] - [ -0.0001943500000000, 0.0001885300000000, 0.0001069700000000 ] - [ 0.0015901700000000, 0.0003150300000000, 0.0008973800000000 ] - [ 0.0005143200000000, 0.0002753700000000, 0.0003165800000000 ] - [ 0.0006649000000000, 0.0002303700000000, -0.0002280200000000 ] - [ 0.0003108600000000, 0.0002538600000000, -0.0000426500000000 ] - [ 0.0019570700000000, 0.0008500400000000, -0.0003865200000000 ] - [ 0.0016729300000000, -0.0002375800000000, -0.0002993200000000 ] - [ 0.0001381400000000, -0.0001715900000000, 0.0000030500000000 ] - [ 0.0001302300000000, -0.0001886900000000, 0.0000130700000000 ] - [ 0.0005152500000000, -0.0011147700000000, 0.0000972900000000 ] - [ 0.0005196800000000, 0.0018628800000000, 0.0006836700000000 ] - [ -0.0004343700000000, 0.0000286600000000, -0.0008944600000000 ] - [ -0.0004442800000000, 0.0001104100000000, -0.0008477500000000 ] - [ -0.0044066500000000, -0.0006739400000000, -0.0029488300000000 ] - [ -0.0001861000000000, -0.0000815200000000, -0.0006229900000000 ] - [ 0.0002888000000000, -0.0002308500000000, -0.0011880300000000 ] - [ 0.0003463300000000, -0.0000709000000000, -0.0007237000000000 ] - [ -0.0005011800000000, 0.0011487800000000, -0.0014348700000000 ] - [ 0.0001405400000000, -0.0017674800000000, -0.0014167100000000 ] - [ -0.0004523800000000, -0.0000499200000000, -0.0006765700000000 ] - [ -0.0004477300000000, -0.0001602600000000, -0.0006380400000000 ] - [ 0.0026617900000000, -0.0000507000000000, -0.0019058200000000 ] - [ 0.0011659900000000, 0.0001084500000000, -0.0010716700000000 ] - [ 0.0006666400000000, 0.0000599200000000, -0.0006880400000000 ] - [ 0.0005626800000000, 0.0000911000000000, -0.0007274300000000 ] - [ -0.0003223500000000, 0.0003472400000000, -0.0003357500000000 ] - [ -0.0006932700000000, -0.0004165100000000, -0.0003793600000000 ] - [ -0.0003287000000000, 0.0001389800000000, -0.0001875300000000 ] - [ -0.0008509100000000, -0.0005516000000000, 0.0003167200000000 ] - [ -0.0145879000000000, -0.0034456100000000, -0.0001423900000000 ] - [ -0.0002678400000000, -0.0004205900000000, -0.0000676300000000 ] - [ -0.0001467000000000, 0.0000930400000000, -0.0002052700000000 ] - [ -0.0001426600000000, 0.0000373000000000, -0.0002194800000000 ] - [ 0.0005421400000000, 0.0000698000000000, -0.0001072200000000 ] - [ 0.0004716500000000, 0.0001551900000000, -0.0000727900000000 ] - [ 0.0006545200000000, 0.0000422700000000, -0.0003965000000000 ] - [ 0.0004457300000000, 0.0000478800000000, -0.0002809300000000 ] - [ 0.0006384100000000, 0.0000288400000000, 0.0005093400000000 ] - [ 0.0000595500000000, 0.0000931600000000, 0.0001763700000000 ] - [ 0.0000327100000000, 0.0001252900000000, -0.0000512200000000 ] - [ -0.0002372500000000, 0.0000993300000000, 0.0000390200000000 ] - [ 0.0011663600000000, -0.0019541800000000, -0.0003748200000000 ] - [ 0.0007693900000000, 0.0026063800000000, -0.0010128100000000 ] - [ 0.0003834100000000, 0.0000854900000000, 0.0001608000000000 ] - [ 0.0003742800000000, 0.0001437000000000, 0.0001455400000000 ] - [ -0.0045296000000000, -0.0005504400000000, 0.0021844600000000 ] - [ -0.0009009400000000, -0.0001273300000000, 0.0002701900000000 ] - [ -0.0011155900000000, -0.0000853500000000, 0.0008282300000000 ] - [ -0.0006022000000000, -0.0002100900000000, 0.0000472300000000 ] - [ 0.0005727600000000, 0.0013162200000000, 0.0007309500000000 ] - [ 0.0018424100000000, -0.0017677000000000, 0.0003703600000000 ] - [ 0.0004535000000000, -0.0000969700000000, 0.0000403100000000 ] - [ 0.0004673600000000, -0.0001944500000000, 0.0000124300000000 ] - [ 0.0042265500000000, 0.0025354200000000, 0.0004122100000000 ] - [ 0.0001560800000000, -0.0006149200000000, -0.0002036100000000 ] - [ -0.0000194100000000, 0.0000101900000000, -0.0002354100000000 ] - [ -0.0000499900000000, -0.0000744700000000, -0.0002141300000000 ] - [ 0.0362898200000000, 0.0097610400000000, 0.0001937300000000 ] - [ 0.0007705100000000, -0.0003314300000000, 0.0000671900000000 ] - [ 0.0003521200000000, -0.0002922800000000, 0.0000716800000000 ] - [ 0.0002969700000000, -0.0002899500000000, 0.0000723600000000 ] - [ 0.0013065700000000, -0.0021678200000000, -0.0011111600000000 ] - [ 0.0009507200000000, 0.0008708300000000, -0.0004479300000000 ] - [ -0.0001724600000000, -0.0003725800000000, 0.0001339200000000 ] - [ -0.0001832400000000, -0.0002760300000000, 0.0000795100000000 ] - [ -0.0031534000000000, -0.0000140900000000, 0.0036383400000000 ] - [ 0.0003031900000000, -0.0003455900000000, 0.0002246400000000 ] - [ 0.0002089200000000, -0.0003106800000000, -0.0001782600000000 ] - [ 0.0002592900000000, -0.0003157000000000, -0.0000010500000000 ] - [ -0.0010365700000000, 0.0004357700000000, 0.0000297100000000 ] - [ -0.0011565000000000, 0.0000829300000000, 0.0002329300000000 ] - [ -0.0003222400000000, 0.0003198300000000, 0.0000176700000000 ] - [ -0.0003266100000000, 0.0003162900000000, 0.0000012800000000 ] - [ -0.0000638700000000, 0.0005191900000000, 0.0005827300000000 ] - [ -0.0001036900000000, 0.0000655000000000, 0.0006074100000000 ] - [ -0.0000631700000000, 0.0004162600000000, -0.0003029800000000 ] - [ -0.0001038500000000, 0.0001465300000000, -0.0003969600000000 ] - [ -0.0014248100000000, 0.0005279800000000, 0.0000505600000000 ] - [ -0.0002699400000000, 0.0002183800000000, 0.0000489200000000 ] - [ 0.0001550800000000, 0.0002894300000000, 0.0000709600000000 ] - [ 0.0001822900000000, 0.0002924300000000, 0.0000704400000000 ] - [ -0.0004293600000000, -0.0004639900000000, -0.0002832100000000 ] - [ -0.0004259600000000, -0.0001086400000000, -0.0003320000000000 ] - [ -0.0004265000000000, -0.0003858600000000, 0.0003739000000000 ] - [ -0.0004302300000000, -0.0002001900000000, 0.0003728700000000 ] - [ -0.0033094600000000, 0.0006682100000000, -0.0034186400000000 ] - [ 0.0001969000000000, 0.0002461300000000, -0.0002292300000000 ] - [ 0.0001886700000000, 0.0003097300000000, 0.0002960000000000 ] - [ 0.0002344300000000, 0.0003221500000000, 0.0001310400000000 ] - [ 0.0045546200000000, 0.0007479200000000, -0.0012888400000000 ] - [ 0.0009373200000000, 0.0001776600000000, 0.0005650600000000 ] - [ 0.0022049800000000, 0.0010564300000000, 0.0015826900000000 ] - [ 0.0004985600000000, 0.0000540800000000, 0.0005761200000000 ] - [ -0.0018607000000000, -0.0002047000000000, 0.0014230100000000 ] - [ -0.0006363800000000, -0.0001938000000000, 0.0008866300000000 ] - [ -0.0007746800000000, -0.0001559700000000, 0.0002194000000000 ] - [ -0.0002839000000000, -0.0003342700000000, 0.0004536100000000 ] - [ -0.0001227100000000, 0.0040781400000000, -0.0005654200000000 ] - [ -0.0024789700000000, -0.0119050200000000, -0.0002790700000000 ] - [ 0.0001108400000000, -0.0002202300000000, 0.0006448500000000 ] - [ 0.0000893300000000, -0.0002953600000000, 0.0006275700000000 ] - [ -0.0021555200000000, -0.0045517500000000, 0.0010342900000000 ] - [ -0.0024393500000000, 0.0018583800000000, 0.0011998100000000 ] - [ -0.0003223500000000, 0.0001916000000000, 0.0005943600000000 ] - [ -0.0003344100000000, 0.0003164800000000, 0.0005942200000000 ] - [ 0.0022811400000000, -0.0030679300000000, 0.0009708700000000 ] - [ 0.0020678100000000, 0.0008783000000000, 0.0001386300000000 ] - [ 0.0000024700000000, -0.0005027800000000, 0.0000140500000000 ] - [ -0.0000637500000000, -0.0002164500000000, -0.0000115300000000 ] - [ -0.0049412300000000, 0.0016648300000000, 0.0060882700000000 ] - [ -0.0000823500000000, -0.0001648900000000, 0.0007822100000000 ] - [ 0.0000103000000000, 0.0003269000000000, -0.0000760300000000 ] - [ 0.0001150000000000, 0.0003254400000000, 0.0000491400000000 ] - [ -0.0016371400000000, 0.0004454900000000, 0.0002311400000000 ] - [ -0.0016846000000000, 0.0001893600000000, -0.0000363200000000 ] - [ -0.0002968800000000, 0.0003560500000000, 0.0001915400000000 ] - [ -0.0003028500000000, 0.0003089000000000, 0.0001758400000000 ] - [ -0.0040436900000000, 0.0005995400000000, -0.0047746900000000 ] - [ 0.0003998400000000, -0.0006910600000000, -0.0004358400000000 ] - [ 0.0001163000000000, -0.0003144700000000, 0.0002775600000000 ] - [ 0.0001830600000000, -0.0003595100000000, 0.0001423600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000081800000000, 0.0007040900000000, 0.0001069500000000 ] - [ 0.0000926800000000, -0.0007074900000000, 0.0001100500000000 ] - [ 0.0002464300000000, 0.0006145200000000, 0.0003442500000000 ] - [ 0.0000407200000000, -0.0007910000000000, -0.0000424000000000 ] - [ 0.0022043700000000, -0.0024456700000000, 0.0011899600000000 ] - [ -0.0026227500000000, -0.0051812600000000, -0.0013146300000000 ] - [ 0.0000036600000000, 0.0002017300000000, 0.0000616700000000 ] - [ -0.0000661200000000, 0.0001800900000000, 0.0000881600000000 ] - [ 0.0000155000000000, 0.0005014500000000, 0.0001142700000000 ] - [ -0.0000212400000000, -0.0000963300000000, 0.0000106400000000 ] - [ -0.0000414300000000, 0.0005450800000000, 0.0000224400000000 ] - [ -0.0000044000000000, -0.0001622000000000, 0.0000967200000000 ] - [ -0.0003061400000000, -0.0002771900000000, -0.0000419100000000 ] - [ 0.0003602100000000, -0.0002475000000000, 0.0001000500000000 ] - [ -0.0000375600000000, -0.0001922100000000, 0.0000696300000000 ] - [ 0.0000079800000000, -0.0001935000000000, 0.0000705400000000 ] - [ 0.0020177500000000, -0.0002500800000000, 0.0003882900000000 ] - [ -0.0026903500000000, -0.0002327200000000, -0.0019015300000000 ] - [ -0.0004169800000000, 0.0000831200000000, -0.0007752800000000 ] - [ -0.0004605600000000, 0.0001150200000000, -0.0006635100000000 ] - [ 0.0007562200000000, 0.0033154500000000, -0.0002262200000000 ] - [ 0.0004715900000000, -0.0011310900000000, -0.0005525300000000 ] - [ 0.0005179500000000, 0.0004588700000000, -0.0003632500000000 ] - [ 0.0003592300000000, -0.0005686800000000, -0.0007901800000000 ] - [ -0.0020028600000000, -0.0004856300000000, -0.0006001400000000 ] - [ 0.0013410100000000, -0.0009265000000000, -0.0010964400000000 ] - [ -0.0004892400000000, -0.0000597500000000, -0.0007866400000000 ] - [ -0.0003805800000000, -0.0001289500000000, -0.0006422300000000 ] - [ 0.0002317100000000, 0.0006506200000000, -0.0004661400000000 ] - [ 0.0004922400000000, -0.0004002100000000, -0.0008456500000000 ] - [ 0.0004502400000000, 0.0002635700000000, -0.0007645800000000 ] - [ 0.0004672200000000, -0.0000850400000000, -0.0007117700000000 ] - [ 0.0001119000000000, -0.0015419100000000, 0.0010117100000000 ] - [ 0.0002576600000000, 0.0016006200000000, -0.0016079800000000 ] - [ 0.0000435000000000, -0.0005753200000000, -0.0007200000000000 ] - [ 0.0002895900000000, 0.0005394600000000, 0.0003899800000000 ] - [ 0.0024720900000000, 0.0057196900000000, 0.0001957300000000 ] - [ 0.0013217500000000, -0.0029473900000000, -0.0009124200000000 ] - [ -0.0001110300000000, 0.0002014100000000, -0.0001588500000000 ] - [ -0.0000721000000000, -0.0000520100000000, -0.0002395100000000 ] - [ 0.0002205200000000, 0.0005207300000000, 0.0001001000000000 ] - [ -0.0000143400000000, -0.0003832300000000, -0.0005522200000000 ] - [ 0.0001564400000000, 0.0003088200000000, -0.0003289200000000 ] - [ 0.0000705000000000, -0.0001111400000000, -0.0000890300000000 ] - [ -0.0006532000000000, 0.0008442500000000, -0.0003005600000000 ] - [ -0.0002298900000000, -0.0005743800000000, 0.0003924200000000 ] - [ -0.0004452100000000, 0.0002583400000000, 0.0000814300000000 ] - [ -0.0003894800000000, 0.0000118400000000, 0.0001114000000000 ] - [ 0.0027977000000000, 0.0004477000000000, -0.0013711100000000 ] - [ -0.0013350100000000, -0.0010785000000000, 0.0015417800000000 ] - [ 0.0004401000000000, 0.0001691500000000, 0.0001909800000000 ] - [ 0.0003779600000000, 0.0000877600000000, 0.0000314600000000 ] - [ 0.0002927100000000, 0.0039643000000000, -0.0008986600000000 ] - [ -0.0004579400000000, -0.0022993800000000, -0.0009669600000000 ] - [ -0.0003443900000000, 0.0000993200000000, 0.0001468500000000 ] - [ -0.0004608200000000, -0.0004246600000000, 0.0000449200000000 ] - [ -0.0003052400000000, -0.0008698000000000, -0.0005249700000000 ] - [ 0.0018426800000000, -0.0001603900000000, 0.0008321500000000 ] - [ 0.0003672800000000, -0.0001814300000000, 0.0001899200000000 ] - [ 0.0004600200000000, -0.0000829900000000, -0.0000071100000000 ] - [ -0.0014152800000000, 0.0012812100000000, -0.0007296700000000 ] - [ 0.0000902700000000, -0.0012926100000000, 0.0001267100000000 ] - [ -0.0000976800000000, 0.0000194600000000, -0.0002222500000000 ] - [ -0.0000972900000000, -0.0001742400000000, -0.0001821800000000 ] - [ -0.0095053000000000, -0.0186783600000000, 0.0035339500000000 ] - [ 0.0002780800000000, 0.0020879900000000, 0.0000230900000000 ] - [ 0.0002432700000000, -0.0003709500000000, 0.0000447600000000 ] - [ 0.0002388100000000, -0.0002115300000000, 0.0000576000000000 ] - [ 0.0016053100000000, 0.0034368400000000, 0.0045337100000000 ] - [ -0.0013769900000000, 0.0024669400000000, -0.0028328500000000 ] - [ -0.0002228700000000, -0.0003529300000000, -0.0001735200000000 ] - [ -0.0002748500000000, -0.0002496600000000, 0.0002447500000000 ] - [ -0.0001057600000000, -0.0019426100000000, 0.0003651800000000 ] - [ 0.0002413600000000, 0.0004979600000000, 0.0000158600000000 ] - [ 0.0002389700000000, -0.0004037600000000, 0.0000266500000000 ] - [ 0.0002618100000000, -0.0002356800000000, 0.0000481500000000 ] - [ -0.0004588800000000, 0.0003815600000000, 0.0002904100000000 ] - [ -0.0000764900000000, 0.0003261700000000, -0.0002308700000000 ] - [ -0.0002590800000000, 0.0003500500000000, -0.0000311100000000 ] - [ -0.0002424900000000, 0.0002856800000000, 0.0001091100000000 ] - [ -0.0003664100000000, 0.0003544200000000, 0.0006346000000000 ] - [ -0.0000955000000000, 0.0003652100000000, -0.0004628200000000 ] - [ -0.0004681100000000, 0.0003543600000000, -0.0005728400000000 ] - [ -0.0000152700000000, 0.0003642400000000, 0.0006847700000000 ] - [ 0.0004826100000000, -0.0003025400000000, 0.0000643300000000 ] - [ 0.0001678000000000, 0.0008138300000000, 0.0000832400000000 ] - [ 0.0002410700000000, 0.0002398100000000, 0.0000501500000000 ] - [ 0.0002421000000000, 0.0003378400000000, 0.0000679200000000 ] - [ -0.0001490300000000, -0.0003074000000000, 0.0002899500000000 ] - [ -0.0003373100000000, -0.0002569900000000, -0.0002110900000000 ] - [ -0.0000571300000000, -0.0002606600000000, -0.0002886200000000 ] - [ -0.0004157600000000, -0.0003060900000000, 0.0004437700000000 ] - [ -0.0003071200000000, -0.0014236700000000, -0.0001407400000000 ] - [ 0.0003820800000000, 0.0012285200000000, 0.0000817200000000 ] - [ 0.0002517100000000, 0.0002381100000000, 0.0000360400000000 ] - [ 0.0002388400000000, 0.0004025600000000, 0.0000336000000000 ] - [ -0.0001521500000000, -0.0010753000000000, 0.0001761100000000 ] - [ 0.0001768200000000, 0.0011244100000000, 0.0005398300000000 ] - [ -0.0005416000000000, -0.0028604800000000, -0.0001164400000000 ] - [ 0.0003933900000000, 0.0023514400000000, 0.0012033900000000 ] - [ 0.0001299300000000, -0.0006361000000000, 0.0005162300000000 ] - [ 0.0001484600000000, 0.0000644400000000, 0.0006137200000000 ] - [ 0.0002294300000000, -0.0009993600000000, 0.0008520000000000 ] - [ 0.0000778600000000, 0.0004690500000000, 0.0003884400000000 ] - [ -0.0083607200000000, 0.0047737200000000, 0.0013458400000000 ] - [ 0.0121288100000000, 0.0040466500000000, -0.0002122400000000 ] - [ -0.0001596300000000, -0.0001355300000000, 0.0005589500000000 ] - [ -0.0000848100000000, -0.0004043900000000, 0.0005875100000000 ] - [ 0.0017046500000000, 0.0003349400000000, 0.0014472700000000 ] - [ -0.0017897400000000, 0.0017826300000000, -0.0000926600000000 ] - [ -0.0000884800000000, 0.0001581000000000, 0.0005725000000000 ] - [ -0.0001844800000000, 0.0003888900000000, 0.0005755200000000 ] - [ 0.0031887400000000, 0.0040349800000000, -0.0074119100000000 ] - [ -0.0022813500000000, 0.0030023100000000, 0.0049028700000000 ] - [ -0.0000939300000000, -0.0005301900000000, 0.0002726300000000 ] - [ -0.0002033400000000, -0.0000862100000000, -0.0001249100000000 ] - [ -0.0003016300000000, -0.0030418000000000, -0.0003047800000000 ] - [ 0.0001548500000000, 0.0021258300000000, 0.0003318100000000 ] - [ 0.0001317600000000, 0.0002039700000000, 0.0000368000000000 ] - [ 0.0001345100000000, 0.0004829400000000, 0.0001145100000000 ] - [ -0.0009112800000000, 0.0006528900000000, -0.0005079400000000 ] - [ 0.0005429700000000, 0.0000506500000000, 0.0007562500000000 ] - [ -0.0001776400000000, 0.0004031900000000, 0.0001460000000000 ] - [ -0.0001421300000000, 0.0002616400000000, 0.0000424600000000 ] - [ -0.0003395200000000, -0.0027224500000000, -0.0000264800000000 ] - [ 0.0001868800000000, 0.0008431200000000, 0.0000659700000000 ] - [ 0.0001858700000000, -0.0005203100000000, 0.0000762900000000 ] - [ 0.0001895100000000, -0.0001682000000000, 0.0000918900000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000059500000000, -0.0010830800000000, 0.0000144000000000 ] - [ -0.0000711200000000, 0.0003254700000000, -0.0000021500000000 ] - [ -0.0002174400000000, -0.0010030700000000, -0.0002461700000000 ] - [ -0.0000304500000000, 0.0004140000000000, 0.0001618800000000 ] - [ -0.0022715000000000, 0.0030793700000000, -0.0010955300000000 ] - [ 0.0025742800000000, 0.0054896800000000, 0.0014253400000000 ] - [ -0.0000330700000000, 0.0001851300000000, 0.0000490600000000 ] - [ 0.0000378000000000, 0.0002033700000000, 0.0000183300000000 ] - [ 0.0000223300000000, -0.0001184900000000, -0.0000015700000000 ] - [ 0.0000452100000000, 0.0004787700000000, 0.0000977200000000 ] - [ 0.0000574800000000, -0.0001657400000000, 0.0000897100000000 ] - [ 0.0000162600000000, 0.0005407900000000, 0.0000165600000000 ] - [ 0.0002823400000000, -0.0001005500000000, 0.0001462600000000 ] - [ -0.0003843900000000, -0.0001372700000000, 0.0000093100000000 ] - [ 0.0000146500000000, -0.0001899800000000, 0.0000412600000000 ] - [ -0.0000261500000000, -0.0001882500000000, 0.0000392900000000 ] - [ -0.0029129900000000, 0.0004273100000000, -0.0018787300000000 ] - [ 0.0017938700000000, 0.0003972300000000, 0.0003928000000000 ] - [ -0.0004873400000000, 0.0000949700000000, -0.0007193200000000 ] - [ -0.0004431100000000, 0.0000649300000000, -0.0008246800000000 ] - [ 0.0001375300000000, -0.0035019900000000, -0.0013008000000000 ] - [ 0.0004355600000000, 0.0009641600000000, -0.0009603900000000 ] - [ 0.0003884300000000, -0.0006370600000000, -0.0011459200000000 ] - [ 0.0005510600000000, 0.0004017700000000, -0.0007173200000000 ] - [ 0.0010880400000000, 0.0003149500000000, -0.0008972300000000 ] - [ -0.0022629600000000, 0.0007504000000000, -0.0004043500000000 ] - [ -0.0004144400000000, -0.0001145000000000, -0.0007101800000000 ] - [ -0.0005284600000000, -0.0000465700000000, -0.0008582900000000 ] - [ 0.0006757000000000, -0.0004813100000000, -0.0010410200000000 ] - [ 0.0004161000000000, 0.0005741600000000, -0.0006515200000000 ] - [ 0.0004641200000000, -0.0000926500000000, -0.0007432500000000 ] - [ 0.0004380000000000, 0.0002614500000000, -0.0007774600000000 ] - [ 0.0000754100000000, 0.0014054000000000, -0.0014360000000000 ] - [ -0.0000713200000000, -0.0017535300000000, 0.0011862900000000 ] - [ 0.0001393500000000, 0.0004526000000000, 0.0002841600000000 ] - [ -0.0001052900000000, -0.0006752600000000, -0.0008167700000000 ] - [ -0.0027012300000000, -0.0056086400000000, -0.0006229800000000 ] - [ -0.0015081400000000, 0.0030759300000000, 0.0004822600000000 ] - [ -0.0000756700000000, -0.0000699800000000, -0.0002715400000000 ] - [ -0.0001140100000000, 0.0001779000000000, -0.0001917000000000 ] - [ -0.0000324300000000, -0.0003976200000000, -0.0005247800000000 ] - [ 0.0002032500000000, 0.0005304900000000, 0.0001197400000000 ] - [ 0.0000325300000000, -0.0001687100000000, -0.0001028200000000 ] - [ 0.0001197800000000, 0.0002682700000000, -0.0003470100000000 ] - [ -0.0001706500000000, -0.0005810900000000, 0.0004893800000000 ] - [ -0.0005909000000000, 0.0008350600000000, -0.0002004100000000 ] - [ -0.0003821400000000, 0.0000058200000000, 0.0000990400000000 ] - [ -0.0004309800000000, 0.0002504200000000, 0.0000823900000000 ] - [ -0.0019595300000000, -0.0001778200000000, 0.0015537300000000 ] - [ 0.0021607800000000, 0.0013304100000000, -0.0013305700000000 ] - [ 0.0003781600000000, 0.0000893900000000, 0.0000139400000000 ] - [ 0.0004399500000000, 0.0001722400000000, 0.0001746500000000 ] - [ -0.0011185900000000, -0.0042317300000000, 0.0011088800000000 ] - [ -0.0003716400000000, 0.0020396600000000, 0.0011519200000000 ] - [ -0.0004805200000000, -0.0003643700000000, 0.0000518400000000 ] - [ -0.0003607800000000, 0.0001651000000000, 0.0001524600000000 ] - [ 0.0011193600000000, 0.0006124400000000, 0.0007218800000000 ] - [ -0.0010276800000000, -0.0001118700000000, -0.0006445700000000 ] - [ 0.0004535100000000, -0.0000790600000000, 0.0000113700000000 ] - [ 0.0003662700000000, -0.0001837000000000, 0.0001918600000000 ] - [ 0.0012423500000000, -0.0014080000000000, 0.0002953500000000 ] - [ -0.0002745700000000, 0.0011911200000000, -0.0005570000000000 ] - [ -0.0000862600000000, -0.0001523600000000, -0.0002088400000000 ] - [ -0.0000884900000000, 0.0000458900000000, -0.0002471300000000 ] - [ 0.0101662000000000, 0.0178815700000000, -0.0033137500000000 ] - [ 0.0002053400000000, -0.0026725900000000, 0.0001062100000000 ] - [ 0.0002439500000000, -0.0002119900000000, 0.0000853900000000 ] - [ 0.0002459400000000, -0.0003716200000000, 0.0000734000000000 ] - [ -0.0020817000000000, -0.0040444200000000, -0.0043989100000000 ] - [ 0.0008906600000000, -0.0031224000000000, 0.0029485100000000 ] - [ -0.0002729400000000, -0.0002837500000000, 0.0002578300000000 ] - [ -0.0002200000000000, -0.0003834800000000, -0.0001623200000000 ] - [ 0.0005823700000000, 0.0013120200000000, -0.0002676200000000 ] - [ 0.0002535800000000, -0.0011316200000000, 0.0000721600000000 ] - [ 0.0002553600000000, -0.0002303800000000, 0.0000560900000000 ] - [ 0.0002349500000000, -0.0003991200000000, 0.0000386500000000 ] - [ -0.0000363600000000, 0.0002505000000000, -0.0002042900000000 ] - [ -0.0004175400000000, 0.0003103300000000, 0.0003134200000000 ] - [ -0.0002372700000000, 0.0002832800000000, 0.0001171600000000 ] - [ -0.0002521000000000, 0.0003483400000000, -0.0000241900000000 ] - [ -0.0001208100000000, 0.0002275200000000, -0.0005013400000000 ] - [ -0.0003898100000000, 0.0002210200000000, 0.0005971200000000 ] - [ -0.0000177700000000, 0.0002277600000000, 0.0007014900000000 ] - [ -0.0004710500000000, 0.0002203100000000, -0.0005567600000000 ] - [ 0.0000061500000000, 0.0008861400000000, 0.0000661700000000 ] - [ 0.0003181800000000, -0.0002294100000000, 0.0000482500000000 ] - [ 0.0002465000000000, 0.0003447100000000, 0.0000782300000000 ] - [ 0.0002422600000000, 0.0002434100000000, 0.0000641300000000 ] - [ -0.0003358600000000, -0.0002781400000000, -0.0001578100000000 ] - [ -0.0001491400000000, -0.0003231200000000, 0.0003429800000000 ] - [ -0.0004280200000000, -0.0003249400000000, 0.0004184500000000 ] - [ -0.0000710600000000, -0.0002765400000000, -0.0003166500000000 ] - [ 0.0008204300000000, 0.0020493700000000, 0.0002381600000000 ] - [ 0.0001096500000000, -0.0005966400000000, 0.0000052500000000 ] - [ 0.0002404500000000, 0.0003959300000000, 0.0000492800000000 ] - [ 0.0002546700000000, 0.0002312700000000, 0.0000531800000000 ] - [ 0.0004342600000000, 0.0016052300000000, 0.0009887300000000 ] - [ 0.0000880700000000, -0.0006144800000000, 0.0006638200000000 ] - [ 0.0008095500000000, 0.0034072200000000, 0.0013405200000000 ] - [ -0.0001227600000000, -0.0018341100000000, -0.0000062100000000 ] - [ 0.0001338400000000, 0.0001172400000000, 0.0006853600000000 ] - [ 0.0001191000000000, -0.0005908500000000, 0.0005841700000000 ] - [ 0.0000387700000000, 0.0004872600000000, 0.0003480800000000 ] - [ 0.0001950400000000, -0.0009909000000000, 0.0008013100000000 ] - [ 0.0080587300000000, -0.0052440700000000, -0.0001507400000000 ] - [ -0.0125185900000000, -0.0045782000000000, 0.0014119800000000 ] - [ -0.0001054900000000, -0.0003771000000000, 0.0006310200000000 ] - [ -0.0001788500000000, -0.0001092300000000, 0.0006020000000000 ] - [ -0.0019578800000000, 0.0001640600000000, -0.0002478000000000 ] - [ 0.0015323000000000, -0.0012789300000000, 0.0012984700000000 ] - [ -0.0001767100000000, 0.0003572900000000, 0.0006212300000000 ] - [ -0.0000860700000000, 0.0001255300000000, 0.0006257700000000 ] - [ -0.0034577700000000, -0.0046672400000000, 0.0075366800000000 ] - [ 0.0020000100000000, -0.0036954800000000, -0.0047341800000000 ] - [ -0.0002049100000000, -0.0001416700000000, -0.0000611100000000 ] - [ -0.0000963400000000, -0.0005814200000000, 0.0003357700000000 ] - [ 0.0006288600000000, 0.0036907200000000, 0.0005058400000000 ] - [ 0.0001470900000000, -0.0014571100000000, -0.0001177700000000 ] - [ 0.0001708500000000, 0.0004641100000000, 0.0001755200000000 ] - [ 0.0001701300000000, 0.0001852200000000, 0.0000964900000000 ] - [ 0.0006067100000000, 0.0000143500000000, 0.0007196800000000 ] - [ -0.0008438600000000, 0.0006180800000000, -0.0005454500000000 ] - [ -0.0001242600000000, 0.0002624400000000, 0.0000660800000000 ] - [ -0.0001617900000000, 0.0004042000000000, 0.0001687600000000 ] - [ 0.0006130400000000, 0.0020703500000000, 0.0002261800000000 ] - [ 0.0001152700000000, -0.0015143500000000, 0.0001503500000000 ] - [ 0.0001158900000000, -0.0001433600000000, 0.0001368400000000 ] - [ 0.0001133000000000, -0.0004999000000000, 0.0001197200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0021050700000000, -0.0001352600000000, -0.0018712700000000 ] - [ 0.0002861300000000, -0.0002668200000000, 0.0002213100000000 ] - [ -0.0022644400000000, -0.0003039800000000, -0.0024783400000000 ] - [ -0.0004659900000000, -0.0000060600000000, -0.0002076100000000 ] - [ -0.0008989500000000, 0.0007815100000000, 0.0041763500000000 ] - [ -0.0007236100000000, 0.0000094600000000, 0.0034237700000000 ] - [ 0.0003002900000000, 0.0000593900000000, -0.0008132700000000 ] - [ 0.0002924100000000, 0.0001593300000000, -0.0008803600000000 ] - [ -0.0014249800000000, 0.0000943000000000, -0.0005001500000000 ] - [ -0.0000906000000000, 0.0002037200000000, 0.0000789500000000 ] - [ 0.0007262200000000, 0.0001774300000000, -0.0002442700000000 ] - [ 0.0001612300000000, 0.0001996900000000, -0.0000750600000000 ] - [ -0.0000864700000000, -0.0004594900000000, 0.0007711200000000 ] - [ -0.0001446000000000, -0.0001407800000000, 0.0009578700000000 ] - [ 0.0000943200000000, -0.0001357300000000, -0.0003972700000000 ] - [ 0.0001034800000000, -0.0001424500000000, -0.0004515300000000 ] - [ -0.0010488700000000, 0.0007576600000000, 0.0002625600000000 ] - [ -0.0006650700000000, 0.0002323600000000, 0.0002335100000000 ] - [ -0.0004517700000000, -0.0001426200000000, -0.0014886500000000 ] - [ -0.0004544600000000, 0.0001129300000000, -0.0014108100000000 ] - [ 0.0026781500000000, 0.0007556300000000, 0.0096493100000000 ] - [ 0.0003799100000000, -0.0000579600000000, -0.0003629000000000 ] - [ 0.0012552500000000, -0.0001431100000000, -0.0035286000000000 ] - [ 0.0006968500000000, 0.0000631000000000, -0.0013517800000000 ] - [ 0.0010884100000000, 0.0004029000000000, 0.0008285700000000 ] - [ 0.0008904400000000, -0.0010543700000000, 0.0007685400000000 ] - [ -0.0008603100000000, -0.0001673800000000, -0.0015098700000000 ] - [ -0.0009355300000000, 0.0001506000000000, -0.0016744300000000 ] - [ 0.0007447000000000, 0.0001547200000000, -0.0005490200000000 ] - [ 0.0004287100000000, 0.0000728800000000, -0.0005803700000000 ] - [ 0.0002878500000000, 0.0000774400000000, -0.0010420200000000 ] - [ 0.0004464800000000, 0.0000895200000000, -0.0009154700000000 ] - [ -0.0001501600000000, 0.0014954700000000, -0.0008348400000000 ] - [ 0.0000458400000000, -0.0022237100000000, -0.0017062700000000 ] - [ 0.0001245200000000, -0.0009250800000000, -0.0006018400000000 ] - [ 0.0002070800000000, 0.0022314600000000, -0.0024721800000000 ] - [ -0.0012605600000000, 0.0003351500000000, 0.0036800200000000 ] - [ -0.0005063700000000, 0.0002103000000000, 0.0005170300000000 ] - [ -0.0000363300000000, -0.0002645400000000, -0.0012361500000000 ] - [ -0.0000131400000000, -0.0000429500000000, -0.0007181600000000 ] - [ 0.0001555400000000, 0.0002513000000000, -0.0001225500000000 ] - [ 0.0001511600000000, 0.0000061400000000, -0.0001738500000000 ] - [ -0.0000410200000000, -0.0003523200000000, -0.0005015900000000 ] - [ 0.0000234300000000, 0.0002452700000000, -0.0003290000000000 ] - [ -0.0004997900000000, -0.0000217300000000, 0.0004658400000000 ] - [ -0.0004537000000000, 0.0001928100000000, 0.0002031200000000 ] - [ -0.0005575100000000, 0.0003267400000000, -0.0005121900000000 ] - [ -0.0004294500000000, 0.0001485600000000, -0.0000977400000000 ] - [ 0.0008250900000000, -0.0013144900000000, 0.0016881200000000 ] - [ 0.0002955400000000, 0.0003722300000000, 0.0010142200000000 ] - [ 0.0004065500000000, 0.0006269300000000, -0.0008400900000000 ] - [ 0.0004258900000000, 0.0001279400000000, -0.0005812700000000 ] - [ -0.0026523400000000, -0.0009285800000000, 0.0105552900000000 ] - [ -0.0004765200000000, -0.0002919300000000, 0.0002823100000000 ] - [ -0.0006221300000000, -0.0008663000000000, -0.0026621600000000 ] - [ -0.0004523100000000, -0.0000499600000000, -0.0002221800000000 ] - [ -0.0001073100000000, -0.0005714200000000, 0.0011259200000000 ] - [ -0.0009289700000000, 0.0013891500000000, 0.0017642200000000 ] - [ 0.0006337200000000, -0.0001428600000000, -0.0005666100000000 ] - [ 0.0007681300000000, -0.0005291300000000, -0.0007812000000000 ] - [ -0.0005225300000000, -0.0008964600000000, 0.0021790500000000 ] - [ -0.0000874900000000, -0.0000236700000000, 0.0007208900000000 ] - [ 0.0000496600000000, 0.0002005000000000, -0.0010167200000000 ] - [ -0.0000309500000000, 0.0000668000000000, -0.0007340200000000 ] - [ -0.0003129500000000, 0.0029594900000000, -0.0419848400000000 ] - [ 0.0002360700000000, -0.0003318300000000, -0.0004211400000000 ] - [ 0.0002369200000000, -0.0003119900000000, 0.0010204200000000 ] - [ 0.0002347500000000, -0.0002995700000000, 0.0004657200000000 ] - [ 0.0008981100000000, 0.0040891300000000, 0.0007854300000000 ] - [ 0.0002385200000000, -0.0032187600000000, 0.0000946400000000 ] - [ -0.0003065700000000, -0.0006501500000000, 0.0007671000000000 ] - [ -0.0003182400000000, -0.0000277700000000, 0.0006835400000000 ] - [ -0.0030694600000000, -0.0000842900000000, 0.0003829700000000 ] - [ 0.0000360900000000, -0.0003809500000000, -0.0001524000000000 ] - [ 0.0006045500000000, -0.0003383200000000, 0.0007685000000000 ] - [ 0.0003547600000000, -0.0003080700000000, 0.0002476900000000 ] - [ -0.0003712300000000, 0.0004862300000000, -0.0001611400000000 ] - [ -0.0002189300000000, 0.0001289200000000, -0.0001690600000000 ] - [ -0.0002016700000000, 0.0002443700000000, 0.0002462500000000 ] - [ -0.0002159700000000, 0.0004131900000000, 0.0002527600000000 ] - [ -0.0006117700000000, 0.0009316700000000, 0.0003818600000000 ] - [ -0.0007057500000000, -0.0003308600000000, 0.0002599700000000 ] - [ 0.0002762700000000, -0.0002747500000000, 0.0003826600000000 ] - [ 0.0003000600000000, 0.0008204400000000, 0.0002597300000000 ] - [ 0.0002584600000000, 0.0002914900000000, -0.0004604700000000 ] - [ 0.0002587600000000, 0.0002746500000000, -0.0001926400000000 ] - [ 0.0002367200000000, 0.0003042700000000, 0.0004639000000000 ] - [ 0.0002346700000000, 0.0002888300000000, 0.0002865900000000 ] - [ 0.0000691600000000, 0.0000893500000000, 0.0002203200000000 ] - [ 0.0000678900000000, -0.0006451700000000, 0.0002702400000000 ] - [ -0.0006397200000000, -0.0005685900000000, 0.0002705800000000 ] - [ -0.0005908600000000, -0.0000688300000000, 0.0002196700000000 ] - [ 0.0040011600000000, 0.0002265500000000, 0.0004960600000000 ] - [ 0.0003576100000000, 0.0002935700000000, -0.0001461500000000 ] - [ -0.0000659000000000, 0.0003402300000000, 0.0007357100000000 ] - [ 0.0001909900000000, 0.0003001600000000, 0.0002433400000000 ] - [ -0.0009963900000000, -0.0013632300000000, 0.0099568500000000 ] - [ -0.0000093700000000, 0.0008260400000000, 0.0004018100000000 ] - [ 0.0013204900000000, 0.0022059600000000, 0.0097425800000000 ] - [ 0.0003675900000000, -0.0006293800000000, 0.0010998500000000 ] - [ 0.0008468100000000, 0.0001538200000000, 0.0010983400000000 ] - [ 0.0002697700000000, -0.0003938900000000, 0.0006327100000000 ] - [ -0.0003083300000000, -0.0004236600000000, 0.0004225700000000 ] - [ -0.0000235500000000, -0.0002166000000000, 0.0006570600000000 ] - [ 0.0012881900000000, -0.0000941000000000, -0.0025756100000000 ] - [ 0.0008802900000000, -0.0013025500000000, -0.0027113400000000 ] - [ -0.0004285700000000, -0.0002178100000000, 0.0018335000000000 ] - [ -0.0004042700000000, 0.0000759700000000, 0.0017280700000000 ] - [ -0.0004752200000000, 0.0013365500000000, -0.0019397600000000 ] - [ -0.0002775200000000, 0.0000033200000000, -0.0027953300000000 ] - [ -0.0001244400000000, -0.0000013000000000, 0.0017265900000000 ] - [ -0.0001567600000000, 0.0001971200000000, 0.0019311600000000 ] - [ -0.0016797800000000, -0.0080100800000000, 0.0004919400000000 ] - [ -0.0007135300000000, 0.0027838000000000, -0.0005894400000000 ] - [ -0.0000252900000000, 0.0005509300000000, 0.0012352400000000 ] - [ 0.0001512800000000, -0.0010522400000000, 0.0015485400000000 ] - [ -0.0044822300000000, 0.0004596400000000, -0.0001979200000000 ] - [ 0.0001296700000000, 0.0002633200000000, -0.0003619500000000 ] - [ 0.0009679600000000, 0.0001486700000000, 0.0016300700000000 ] - [ 0.0003004500000000, 0.0003571200000000, 0.0005902800000000 ] - [ 0.0001633100000000, 0.0002283900000000, -0.0002518700000000 ] - [ -0.0000258200000000, 0.0004943100000000, -0.0003217600000000 ] - [ -0.0001959900000000, 0.0004873600000000, 0.0005800500000000 ] - [ -0.0001981800000000, 0.0000725300000000, 0.0005328100000000 ] - [ 0.0062111000000000, -0.0010204600000000, -0.0005952600000000 ] - [ 0.0003519400000000, -0.0002179400000000, -0.0002589700000000 ] - [ -0.0007858200000000, -0.0001716500000000, 0.0011679100000000 ] - [ -0.0001341400000000, -0.0003527900000000, 0.0005492600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0020617200000000, -0.0002510400000000, 0.0019688600000000 ] - [ -0.0002489900000000, -0.0001189000000000, -0.0001051700000000 ] - [ 0.0023141800000000, -0.0000880500000000, 0.0026048300000000 ] - [ 0.0004865800000000, -0.0003750000000000, 0.0003247900000000 ] - [ 0.0008669700000000, -0.0003876700000000, -0.0040725100000000 ] - [ 0.0006748900000000, 0.0003534700000000, -0.0033239400000000 ] - [ -0.0003393100000000, 0.0003294200000000, 0.0009246700000000 ] - [ -0.0003351700000000, 0.0002301600000000, 0.0009909400000000 ] - [ 0.0014698900000000, 0.0002926700000000, 0.0006156500000000 ] - [ 0.0001297400000000, 0.0001846000000000, 0.0000325400000000 ] - [ -0.0007025000000000, 0.0002049600000000, 0.0003579400000000 ] - [ -0.0001332200000000, 0.0001844200000000, 0.0001870200000000 ] - [ 0.0000517100000000, 0.0000745100000000, -0.0006650800000000 ] - [ 0.0001106500000000, -0.0002453100000000, -0.0008451300000000 ] - [ -0.0001313900000000, -0.0002524500000000, 0.0005079900000000 ] - [ -0.0001365800000000, -0.0002431800000000, 0.0005632900000000 ] - [ 0.0001426800000000, -0.0005804000000000, -0.0017574900000000 ] - [ -0.0002379900000000, -0.0000596600000000, -0.0017379400000000 ] - [ -0.0004466500000000, 0.0003232800000000, 0.0000058500000000 ] - [ -0.0004408000000000, 0.0000730900000000, -0.0000663100000000 ] - [ -0.0014832800000000, -0.0008887800000000, -0.0103611100000000 ] - [ 0.0005214300000000, -0.0001166200000000, -0.0011266200000000 ] - [ -0.0003590300000000, -0.0000431600000000, 0.0020245200000000 ] - [ 0.0002069500000000, -0.0002342800000000, -0.0001454200000000 ] - [ -0.0019897600000000, -0.0005811500000000, -0.0023240100000000 ] - [ -0.0017952700000000, 0.0008771500000000, -0.0022673900000000 ] - [ -0.0000398800000000, -0.0000134100000000, 0.0000243900000000 ] - [ 0.0000347000000000, -0.0003282800000000, 0.0001851100000000 ] - [ 0.0001542000000000, 0.0000187900000000, -0.0009406800000000 ] - [ 0.0004689400000000, 0.0001059900000000, -0.0009012600000000 ] - [ 0.0006192800000000, 0.0000985600000000, -0.0004509200000000 ] - [ 0.0004532700000000, 0.0000950000000000, -0.0005576700000000 ] - [ 0.0003319600000000, -0.0016129100000000, 0.0004003300000000 ] - [ 0.0001325500000000, 0.0021090100000000, 0.0012850900000000 ] - [ 0.0000560100000000, 0.0008059500000000, 0.0001703400000000 ] - [ -0.0000322700000000, -0.0023348100000000, 0.0020280700000000 ] - [ 0.0011220700000000, -0.0002165200000000, -0.0041237600000000 ] - [ 0.0003195200000000, -0.0000964100000000, -0.0009495000000000 ] - [ -0.0001457600000000, 0.0003811900000000, 0.0008038300000000 ] - [ -0.0001705900000000, 0.0001552400000000, 0.0002869400000000 ] - [ 0.0000304400000000, -0.0001371000000000, -0.0003071400000000 ] - [ 0.0000331400000000, 0.0001199400000000, -0.0002649700000000 ] - [ 0.0002259600000000, 0.0004685300000000, 0.0000696700000000 ] - [ 0.0001629100000000, -0.0001059100000000, -0.0001080700000000 ] - [ -0.0003284500000000, 0.0002939800000000, -0.0002905400000000 ] - [ -0.0003739800000000, 0.0000750800000000, -0.0000251600000000 ] - [ -0.0002727800000000, -0.0000555400000000, 0.0006843100000000 ] - [ -0.0003952500000000, 0.0001188600000000, 0.0002831800000000 ] - [ 0.0000036300000000, 0.0015881800000000, -0.0014968500000000 ] - [ 0.0005237900000000, -0.0001079700000000, -0.0008078300000000 ] - [ 0.0004188700000000, -0.0003619300000000, 0.0010312300000000 ] - [ 0.0003978600000000, 0.0001412300000000, 0.0007763200000000 ] - [ 0.0020526100000000, 0.0008303400000000, -0.0112307500000000 ] - [ -0.0003591100000000, 0.0000200700000000, -0.0001212900000000 ] - [ -0.0002180800000000, 0.0005941100000000, 0.0028500800000000 ] - [ -0.0003722000000000, -0.0002160700000000, 0.0004159600000000 ] - [ 0.0009323500000000, 0.0003069400000000, -0.0009354800000000 ] - [ 0.0017552500000000, -0.0016601100000000, -0.0015733900000000 ] - [ 0.0001903800000000, -0.0001241000000000, 0.0007588300000000 ] - [ 0.0000613400000000, 0.0002591900000000, 0.0009578200000000 ] - [ 0.0003504200000000, 0.0007658600000000, -0.0026142300000000 ] - [ -0.0000931900000000, -0.0000657500000000, -0.0011463800000000 ] - [ -0.0002305900000000, -0.0003197600000000, 0.0005836300000000 ] - [ -0.0001522400000000, -0.0001798900000000, 0.0003024200000000 ] - [ 0.0000899200000000, -0.0038799600000000, 0.0421878400000000 ] - [ 0.0002420100000000, -0.0002491600000000, 0.0005518000000000 ] - [ 0.0002480900000000, -0.0002707400000000, -0.0008872700000000 ] - [ 0.0002473900000000, -0.0002825600000000, -0.0003321100000000 ] - [ -0.0013851900000000, -0.0047009300000000, -0.0007076500000000 ] - [ -0.0007338200000000, 0.0025718000000000, -0.0000167700000000 ] - [ -0.0001902100000000, 0.0000160600000000, -0.0006803200000000 ] - [ -0.0001783100000000, -0.0006080900000000, -0.0006002800000000 ] - [ 0.0035794900000000, -0.0005501900000000, -0.0002916000000000 ] - [ 0.0004604900000000, -0.0002528900000000, 0.0002403400000000 ] - [ -0.0001066100000000, -0.0002964500000000, -0.0006841200000000 ] - [ 0.0001444700000000, -0.0003264700000000, -0.0001612000000000 ] - [ -0.0001244700000000, 0.0001455600000000, 0.0002473200000000 ] - [ -0.0002758800000000, 0.0005047500000000, 0.0002520900000000 ] - [ -0.0002964400000000, 0.0003899100000000, -0.0001597400000000 ] - [ -0.0002809700000000, 0.0002194300000000, -0.0001659100000000 ] - [ 0.0001252800000000, -0.0003446900000000, -0.0002506200000000 ] - [ 0.0002202100000000, 0.0009096100000000, -0.0001284900000000 ] - [ -0.0007587200000000, 0.0008614600000000, -0.0002508600000000 ] - [ -0.0007861300000000, -0.0002423900000000, -0.0001279500000000 ] - [ 0.0002281900000000, 0.0002910300000000, 0.0005918400000000 ] - [ 0.0002247900000000, 0.0003079700000000, 0.0003250800000000 ] - [ 0.0002457200000000, 0.0002781600000000, -0.0003329400000000 ] - [ 0.0002440700000000, 0.0002899200000000, -0.0001524600000000 ] - [ -0.0005478500000000, -0.0006713800000000, -0.0000883500000000 ] - [ -0.0005493500000000, 0.0000632800000000, -0.0001386900000000 ] - [ 0.0001583900000000, -0.0000134800000000, -0.0001379300000000 ] - [ 0.0001101500000000, -0.0005144000000000, -0.0000879100000000 ] - [ -0.0035295300000000, 0.0004063200000000, -0.0003984800000000 ] - [ 0.0001385600000000, 0.0003386500000000, 0.0002360200000000 ] - [ 0.0005589800000000, 0.0002936100000000, -0.0006470900000000 ] - [ 0.0003051900000000, 0.0003325200000000, -0.0001574000000000 ] - [ 0.0013261200000000, 0.0018864900000000, -0.0086890900000000 ] - [ 0.0002720600000000, -0.0003129800000000, 0.0007902900000000 ] - [ -0.0010135900000000, -0.0016525100000000, -0.0086103300000000 ] - [ -0.0000958100000000, 0.0011421500000000, 0.0001046500000000 ] - [ -0.0005825600000000, -0.0006665700000000, 0.0000996700000000 ] - [ -0.0000024700000000, -0.0001273000000000, 0.0005601400000000 ] - [ 0.0005775300000000, -0.0000864300000000, 0.0007810600000000 ] - [ 0.0002943300000000, -0.0002991400000000, 0.0005365500000000 ] - [ -0.0015302200000000, -0.0004333000000000, 0.0037726200000000 ] - [ -0.0011067300000000, 0.0008399300000000, 0.0039106300000000 ] - [ 0.0001630800000000, -0.0002901300000000, -0.0006402600000000 ] - [ 0.0001399800000000, -0.0005916800000000, -0.0005357200000000 ] - [ 0.0002084700000000, -0.0008298200000000, 0.0031372000000000 ] - [ 0.0000112600000000, 0.0005041500000000, 0.0039950300000000 ] - [ -0.0001382100000000, 0.0005165300000000, -0.0005309300000000 ] - [ -0.0001094000000000, 0.0003122700000000, -0.0007307600000000 ] - [ 0.0013941200000000, 0.0073841400000000, -0.0002708200000000 ] - [ 0.0004182000000000, -0.0034668900000000, 0.0008208500000000 ] - [ -0.0002702400000000, -0.0012190200000000, -0.0010228900000000 ] - [ -0.0004459600000000, 0.0003786900000000, -0.0013340700000000 ] - [ 0.0047481300000000, 0.0002042500000000, 0.0003865500000000 ] - [ 0.0001721200000000, 0.0004070100000000, 0.0005719800000000 ] - [ -0.0006756900000000, 0.0005223200000000, -0.0014248500000000 ] - [ 0.0000022000000000, 0.0003095000000000, -0.0003759100000000 ] - [ -0.0004621200000000, 0.0004392100000000, 0.0004662200000000 ] - [ -0.0002711300000000, 0.0001715100000000, 0.0005359700000000 ] - [ -0.0001057800000000, 0.0001811700000000, -0.0003680300000000 ] - [ -0.0001047500000000, 0.0005913600000000, -0.0003228700000000 ] - [ -0.0058910400000000, 0.0003552900000000, 0.0007970700000000 ] - [ -0.0000534200000000, -0.0004549200000000, 0.0004719300000000 ] - [ 0.0010869500000000, -0.0004934700000000, -0.0009554100000000 ] - [ 0.0004356000000000, -0.0003156900000000, -0.0003351700000000 ]- atom: 69 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005223600000000, -0.0021887800000000, 0.0009354700000000 ] - [ 0.0004072300000000, 0.0006722700000000, 0.0004637200000000 ] - [ 0.0000943800000000, -0.0002908000000000, -0.0000716700000000 ] - [ 0.0000761500000000, -0.0001134800000000, -0.0000630800000000 ] - [ 0.0083329800000000, -0.0003631400000000, 0.0071847100000000 ] - [ 0.0005109400000000, 0.0000606600000000, -0.0000787000000000 ] - [ 0.0000397600000000, 0.0001533400000000, 0.0002427600000000 ] - [ 0.0000082700000000, 0.0002107600000000, 0.0000936100000000 ] - [ -0.0012156600000000, 0.0007901300000000, -0.0005058600000000 ] - [ -0.0012451500000000, -0.0007956600000000, -0.0008838500000000 ] - [ -0.0000987300000000, 0.0002519000000000, 0.0002566900000000 ] - [ -0.0001231600000000, 0.0000931600000000, 0.0002121100000000 ] - [ -0.0029948000000000, -0.0003403900000000, 0.0014361700000000 ] - [ -0.0006430500000000, -0.0003104900000000, 0.0002650000000000 ] - [ -0.0001567700000000, -0.0001894700000000, 0.0000062700000000 ] - [ -0.0000501200000000, -0.0001937900000000, 0.0000277900000000 ] - [ -0.0018885200000000, 0.0000748400000000, -0.0024711400000000 ] - [ -0.0007557200000000, -0.0000313100000000, -0.0011110000000000 ] - [ -0.0008120600000000, 0.0001604500000000, -0.0004092000000000 ] - [ -0.0006483300000000, 0.0000833200000000, -0.0006797700000000 ] - [ 0.0043824600000000, -0.0007124100000000, -0.0012455700000000 ] - [ 0.0034204200000000, -0.0001136200000000, -0.0017134200000000 ] - [ 0.0006210300000000, -0.0000903800000000, -0.0008530900000000 ] - [ 0.0006381900000000, -0.0000012700000000, -0.0008506700000000 ] - [ 0.0004444900000000, -0.0001046500000000, 0.0024191300000000 ] - [ -0.0000977500000000, -0.0001783600000000, -0.0002685300000000 ] - [ -0.0000097400000000, -0.0001027300000000, -0.0012625300000000 ] - [ -0.0002573900000000, -0.0000552800000000, -0.0007978600000000 ] - [ -0.0010772300000000, -0.0001242100000000, -0.0002274700000000 ] - [ -0.0007801000000000, 0.0001993900000000, -0.0003471800000000 ] - [ 0.0002733200000000, 0.0001144100000000, -0.0006331000000000 ] - [ 0.0002857400000000, 0.0001119500000000, -0.0006607300000000 ] - [ 0.0005216900000000, 0.0001339000000000, -0.0006392900000000 ] - [ 0.0002089500000000, -0.0001510700000000, -0.0002196200000000 ] - [ 0.0043932800000000, -0.0021895600000000, -0.0043961300000000 ] - [ 0.0006935800000000, -0.0001878000000000, -0.0004108000000000 ] - [ -0.0001898600000000, -0.0010924000000000, -0.0006555700000000 ] - [ -0.0012714200000000, 0.0017193200000000, -0.0008167800000000 ] - [ -0.0001349300000000, 0.0000261500000000, -0.0001468400000000 ] - [ -0.0001430200000000, 0.0001407200000000, -0.0001245400000000 ] - [ -0.0002601700000000, 0.0000731700000000, -0.0000854200000000 ] - [ -0.0000427600000000, 0.0000668900000000, -0.0001784700000000 ] - [ -0.0009714200000000, 0.0001340400000000, -0.0003704500000000 ] - [ -0.0004145700000000, -0.0001531000000000, -0.0002752400000000 ] - [ -0.0007749200000000, 0.0001692500000000, 0.0001810600000000 ] - [ -0.0008719400000000, 0.0000896000000000, 0.0001616500000000 ] - [ -0.0009577900000000, 0.0002319500000000, -0.0000597700000000 ] - [ -0.0009333000000000, 0.0002269000000000, -0.0000870600000000 ] - [ -0.0041072000000000, -0.0005902800000000, -0.0014951300000000 ] - [ 0.0002975100000000, 0.0001713900000000, 0.0000960500000000 ] - [ 0.0003320400000000, 0.0000868300000000, 0.0001813400000000 ] - [ 0.0003588100000000, 0.0001268900000000, 0.0001279900000000 ] - [ 0.0002828700000000, -0.0004655600000000, -0.0002202400000000 ] - [ -0.0000223500000000, 0.0000227100000000, 0.0000882400000000 ] - [ 0.0005495400000000, -0.0001782500000000, 0.0001798000000000 ] - [ 0.0000060800000000, 0.0004999700000000, 0.0002997900000000 ] - [ 0.0181634500000000, 0.0037423100000000, -0.0024876700000000 ] - [ 0.0005452300000000, 0.0001675000000000, 0.0000759800000000 ] - [ 0.0004524800000000, -0.0001696200000000, 0.0000132100000000 ] - [ 0.0004641800000000, -0.0001207100000000, 0.0000992100000000 ] - [ -0.0019156800000000, 0.0021785600000000, 0.0014223900000000 ] - [ -0.0003145500000000, -0.0015104100000000, 0.0004697400000000 ] - [ -0.0000746000000000, 0.0000136600000000, -0.0003013200000000 ] - [ -0.0000519100000000, -0.0000930600000000, -0.0002552400000000 ] - [ -0.0013165700000000, 0.0015589700000000, 0.0012120000000000 ] - [ -0.0009611800000000, -0.0014293400000000, 0.0005538300000000 ] - [ 0.0001635100000000, -0.0002660400000000, 0.0000065800000000 ] - [ 0.0001733700000000, -0.0003196600000000, -0.0000051600000000 ] - [ -0.0432262500000000, -0.0020982100000000, -0.0011870500000000 ] - [ -0.0006410900000000, -0.0003057600000000, 0.0000845000000000 ] - [ -0.0003736500000000, -0.0003050000000000, 0.0000511000000000 ] - [ -0.0003152900000000, -0.0003238200000000, 0.0000389400000000 ] - [ 0.0000125100000000, -0.0006455500000000, -0.0005179100000000 ] - [ 0.0001015000000000, 0.0000284800000000, -0.0004807000000000 ] - [ 0.0001007000000000, -0.0004941500000000, 0.0003556700000000 ] - [ 0.0000127100000000, -0.0001800400000000, 0.0003397200000000 ] - [ 0.0013579300000000, 0.0001591300000000, 0.0000046500000000 ] - [ 0.0001493800000000, 0.0003556500000000, 0.0000417500000000 ] - [ -0.0001427100000000, 0.0003226600000000, 0.0000261400000000 ] - [ -0.0001831600000000, 0.0003107300000000, 0.0000264100000000 ] - [ 0.0032843800000000, -0.0002690000000000, -0.0036769700000000 ] - [ -0.0001863400000000, 0.0004277200000000, -0.0000441900000000 ] - [ -0.0001785400000000, 0.0002988900000000, 0.0003770500000000 ] - [ -0.0002257000000000, 0.0002825800000000, 0.0001216700000000 ] - [ 0.0011500400000000, 0.0001193900000000, 0.0000918600000000 ] - [ 0.0010258400000000, 0.0005031800000000, -0.0000581800000000 ] - [ 0.0003180700000000, 0.0002866000000000, 0.0000977800000000 ] - [ 0.0003119200000000, 0.0002999100000000, 0.0001139600000000 ] - [ 0.0031900900000000, 0.0000555500000000, 0.0034070400000000 ] - [ -0.0002982400000000, -0.0002871200000000, 0.0002773600000000 ] - [ -0.0002022400000000, -0.0002830700000000, -0.0002904500000000 ] - [ -0.0002510500000000, -0.0003032000000000, -0.0000397300000000 ] - [ 0.0005026700000000, 0.0005715600000000, 0.0004265700000000 ] - [ 0.0004342900000000, 0.0000845400000000, 0.0003724900000000 ] - [ 0.0005019100000000, 0.0003967300000000, -0.0002784800000000 ] - [ 0.0004350800000000, 0.0002473600000000, -0.0001141400000000 ] - [ -0.0032734100000000, 0.0023877200000000, 0.0003367300000000 ] - [ -0.0021811000000000, -0.0029396300000000, -0.0000770000000000 ] - [ 0.0000000700000000, 0.0003688700000000, 0.0007865600000000 ] - [ -0.0000971500000000, -0.0000435700000000, 0.0007035300000000 ] - [ 0.0021652400000000, -0.0004192200000000, 0.0003180600000000 ] - [ 0.0019715500000000, -0.0000775000000000, 0.0004850500000000 ] - [ 0.0004241500000000, -0.0003250100000000, 0.0004197100000000 ] - [ 0.0003931200000000, -0.0002680100000000, 0.0005153500000000 ] - [ 0.0053993800000000, -0.0023122300000000, 0.0080216600000000 ] - [ -0.0004457200000000, 0.0005461500000000, 0.0010303200000000 ] - [ -0.0001363000000000, -0.0003462700000000, 0.0003398000000000 ] - [ -0.0001277600000000, -0.0002110700000000, 0.0005301000000000 ] - [ 0.0084840200000000, -0.0003219100000000, -0.0079507800000000 ] - [ 0.0002186400000000, 0.0009522600000000, 0.0000267600000000 ] - [ 0.0001141700000000, 0.0001462900000000, 0.0008985100000000 ] - [ -0.0001346300000000, 0.0002890700000000, 0.0006257300000000 ] - [ -0.0034796400000000, -0.0002338000000000, 0.0010315900000000 ] - [ -0.0007028600000000, -0.0003872500000000, 0.0000783400000000 ] - [ -0.0013983100000000, 0.0000531900000000, -0.0003268200000000 ] - [ -0.0003749800000000, -0.0004262300000000, 0.0000020800000000 ] - [ 0.0019806300000000, 0.0029682500000000, -0.0001793300000000 ] - [ 0.0011463700000000, -0.0006528900000000, -0.0005384800000000 ] - [ 0.0003130700000000, 0.0003850700000000, 0.0000912100000000 ] - [ 0.0003063300000000, 0.0003033400000000, 0.0001018500000000 ] - [ 0.0014717400000000, 0.0003685400000000, -0.0002437000000000 ] - [ 0.0003727100000000, 0.0002800300000000, 0.0000091900000000 ] - [ 0.0003621000000000, 0.0003109000000000, 0.0002935700000000 ] - [ 0.0001009100000000, 0.0003298300000000, 0.0002460500000000 ] - [ 0.0006167700000000, -0.0043297500000000, 0.0012148300000000 ] - [ 0.0008189200000000, 0.0056526400000000, 0.0011362200000000 ] - [ -0.0000281500000000, -0.0003658700000000, 0.0000749200000000 ] - [ -0.0000245200000000, -0.0002779200000000, 0.0000843600000000 ]- atom: 69 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005256200000000, 0.0018241400000000, -0.0008266200000000 ] - [ -0.0003867900000000, -0.0010579600000000, -0.0003597400000000 ] - [ -0.0000536900000000, -0.0000966100000000, 0.0001832100000000 ] - [ -0.0000771400000000, -0.0002618600000000, 0.0001915300000000 ] - [ -0.0084616700000000, 0.0007691300000000, -0.0073575600000000 ] - [ -0.0005605900000000, 0.0003297800000000, 0.0001865300000000 ] - [ -0.0000764900000000, 0.0002327400000000, -0.0001290700000000 ] - [ -0.0000515100000000, 0.0001770000000000, 0.0000178300000000 ] - [ 0.0012526700000000, -0.0004001700000000, 0.0006154400000000 ] - [ 0.0012772700000000, 0.0011769900000000, 0.0009939300000000 ] - [ 0.0001116400000000, 0.0001270800000000, -0.0001375000000000 ] - [ 0.0001374000000000, 0.0002848400000000, -0.0000933500000000 ] - [ 0.0029771100000000, -0.0000541700000000, -0.0013398300000000 ] - [ 0.0006228400000000, -0.0000719200000000, -0.0001504700000000 ] - [ 0.0001290300000000, -0.0001952700000000, 0.0001060700000000 ] - [ 0.0000357900000000, -0.0001861600000000, 0.0000880500000000 ] - [ 0.0009710600000000, 0.0001030300000000, 0.0009932300000000 ] - [ -0.0001478400000000, 0.0002072100000000, -0.0003870500000000 ] - [ -0.0000911400000000, 0.0000190800000000, -0.0010807700000000 ] - [ -0.0002506800000000, 0.0001032100000000, -0.0007965300000000 ] - [ -0.0034823500000000, 0.0005810900000000, -0.0002519400000000 ] - [ -0.0025075900000000, -0.0000389500000000, 0.0002143300000000 ] - [ 0.0002814600000000, -0.0000860800000000, -0.0006412000000000 ] - [ 0.0002684100000000, -0.0001660000000000, -0.0006528300000000 ] - [ -0.0013403700000000, -0.0000778900000000, -0.0038930500000000 ] - [ -0.0008066100000000, -0.0000000300000000, -0.0012212200000000 ] - [ -0.0008872100000000, -0.0000795800000000, -0.0002225300000000 ] - [ -0.0006429300000000, -0.0001213200000000, -0.0006915800000000 ] - [ 0.0019868200000000, 0.0002983200000000, -0.0012764300000000 ] - [ 0.0016839000000000, -0.0000221000000000, -0.0011352400000000 ] - [ 0.0006341200000000, 0.0000575300000000, -0.0008644100000000 ] - [ 0.0006122200000000, 0.0000756200000000, -0.0008027200000000 ] - [ -0.0003357900000000, -0.0002715900000000, 0.0002010900000000 ] - [ -0.0000257300000000, 0.0000087200000000, -0.0002156700000000 ] - [ -0.0041646300000000, 0.0020589200000000, 0.0039704100000000 ] - [ -0.0005170500000000, 0.0000553400000000, -0.0000185300000000 ] - [ 0.0000040100000000, 0.0012152300000000, 0.0002271900000000 ] - [ 0.0010845500000000, -0.0016010600000000, 0.0003963800000000 ] - [ -0.0000492200000000, 0.0001092800000000, -0.0002938100000000 ] - [ -0.0000438600000000, -0.0000150900000000, -0.0003105100000000 ] - [ 0.0004464600000000, 0.0000502500000000, -0.0003425300000000 ] - [ 0.0002307600000000, 0.0000814700000000, -0.0002599300000000 ] - [ 0.0011564100000000, 0.0000015700000000, -0.0000710400000000 ] - [ 0.0006024500000000, 0.0003142400000000, -0.0001705500000000 ] - [ -0.0000574300000000, 0.0001000900000000, -0.0000097400000000 ] - [ 0.0000469700000000, 0.0001728800000000, 0.0000193600000000 ] - [ 0.0001220100000000, 0.0000399600000000, 0.0002206500000000 ] - [ 0.0001089700000000, 0.0000385200000000, 0.0002707100000000 ] - [ 0.0049821900000000, 0.0008686400000000, 0.0016984100000000 ] - [ 0.0005179000000000, 0.0000939600000000, 0.0001121000000000 ] - [ 0.0004900400000000, 0.0001788300000000, 0.0000114500000000 ] - [ 0.0004604200000000, 0.0001398500000000, 0.0000713400000000 ] - [ -0.0011092400000000, 0.0001962100000000, 0.0004028200000000 ] - [ -0.0008200500000000, -0.0002918300000000, 0.0000661000000000 ] - [ -0.0013860300000000, -0.0000941500000000, 0.0000029800000000 ] - [ -0.0008309900000000, -0.0007525600000000, -0.0000994700000000 ] - [ -0.0162580200000000, -0.0036531200000000, 0.0024026900000000 ] - [ 0.0002891900000000, -0.0004345800000000, 0.0001032400000000 ] - [ 0.0003721800000000, -0.0000980600000000, 0.0001795500000000 ] - [ 0.0003716000000000, -0.0001490800000000, 0.0000668100000000 ] - [ 0.0017217100000000, -0.0023164400000000, -0.0018467300000000 ] - [ 0.0001329600000000, 0.0014181300000000, -0.0008898500000000 ] - [ -0.0001073600000000, -0.0001519900000000, -0.0001342800000000 ] - [ -0.0001307100000000, -0.0000342400000000, -0.0001796400000000 ] - [ 0.0018166200000000, -0.0021258000000000, -0.0010690600000000 ] - [ 0.0014502500000000, 0.0008399200000000, -0.0004181200000000 ] - [ 0.0003208500000000, -0.0003145300000000, 0.0001245800000000 ] - [ 0.0003078400000000, -0.0002613700000000, 0.0001374200000000 ] - [ 0.0415874500000000, 0.0009288200000000, 0.0018386500000000 ] - [ 0.0001430200000000, -0.0003276800000000, 0.0000011100000000 ] - [ -0.0001232400000000, -0.0003299600000000, 0.0000323800000000 ] - [ -0.0001804900000000, -0.0003116700000000, 0.0000428100000000 ] - [ 0.0004796200000000, 0.0000075100000000, 0.0005999300000000 ] - [ 0.0003910800000000, -0.0006626700000000, 0.0005693400000000 ] - [ 0.0003914900000000, -0.0001427100000000, -0.0002708100000000 ] - [ 0.0004815800000000, -0.0004553300000000, -0.0002541800000000 ] - [ -0.0018596500000000, 0.0004778600000000, 0.0000790000000000 ] - [ -0.0006456200000000, 0.0002773600000000, 0.0000397200000000 ] - [ -0.0003538400000000, 0.0003131800000000, 0.0000590700000000 ] - [ -0.0003113800000000, 0.0003242600000000, 0.0000578500000000 ] - [ -0.0037993500000000, 0.0008580800000000, 0.0038563200000000 ] - [ -0.0002932700000000, 0.0001517700000000, 0.0001794600000000 ] - [ -0.0003015500000000, 0.0002831500000000, -0.0002445400000000 ] - [ -0.0002559500000000, 0.0002975400000000, 0.0000093200000000 ] - [ -0.0006633800000000, 0.0004601800000000, 0.0000363900000000 ] - [ -0.0005460800000000, 0.0000783700000000, 0.0001915900000000 ] - [ 0.0001658000000000, 0.0002945300000000, 0.0000340300000000 ] - [ 0.0001670600000000, 0.0002777400000000, 0.0000225000000000 ] - [ -0.0036423600000000, -0.0006300700000000, -0.0032397000000000 ] - [ -0.0001874200000000, -0.0002934900000000, -0.0001438500000000 ] - [ -0.0002785200000000, -0.0002974800000000, 0.0004227500000000 ] - [ -0.0002317900000000, -0.0002771500000000, 0.0001700600000000 ] - [ -0.0000059200000000, 0.0000597600000000, -0.0003434700000000 ] - [ 0.0000600900000000, 0.0005483600000000, -0.0002858500000000 ] - [ -0.0000088800000000, 0.0002374100000000, 0.0003668700000000 ] - [ 0.0000623800000000, 0.0003877500000000, 0.0001994100000000 ] - [ 0.0035972600000000, -0.0018498000000000, 0.0008462300000000 ] - [ 0.0024824100000000, 0.0034202800000000, 0.0012679000000000 ] - [ 0.0002650900000000, 0.0001556300000000, 0.0004139800000000 ] - [ 0.0003800200000000, 0.0005623600000000, 0.0005096600000000 ] - [ -0.0018949000000000, -0.0001038800000000, 0.0008967800000000 ] - [ -0.0017044600000000, -0.0004541600000000, 0.0007126000000000 ] - [ -0.0001494300000000, -0.0001906500000000, 0.0007833600000000 ] - [ -0.0001147100000000, -0.0002584000000000, 0.0006709900000000 ] - [ -0.0056735000000000, 0.0018133900000000, -0.0069421700000000 ] - [ 0.0001925000000000, -0.0010604200000000, 0.0001633800000000 ] - [ -0.0001233500000000, -0.0001692200000000, 0.0008570900000000 ] - [ -0.0001325400000000, -0.0003107600000000, 0.0006602200000000 ] - [ -0.0086660200000000, 0.0008991100000000, 0.0091132300000000 ] - [ -0.0004922800000000, -0.0004491000000000, 0.0011753900000000 ] - [ -0.0003822500000000, 0.0003757600000000, 0.0002959100000000 ] - [ -0.0001425900000000, 0.0002290000000000, 0.0005793500000000 ] - [ 0.0031683600000000, -0.0004333600000000, -0.0008018500000000 ] - [ 0.0004053400000000, -0.0002771800000000, 0.0001317400000000 ] - [ 0.0010938700000000, -0.0007144900000000, 0.0005160600000000 ] - [ 0.0000764300000000, -0.0002454900000000, 0.0002058600000000 ] - [ -0.0016859300000000, -0.0023318900000000, 0.0003994300000000 ] - [ -0.0008449900000000, 0.0013302700000000, 0.0007551800000000 ] - [ -0.0000130200000000, 0.0002833600000000, 0.0001201000000000 ] - [ 0.0000010200000000, 0.0003637300000000, 0.0001118800000000 ] - [ -0.0017744500000000, 0.0002977400000000, 0.0004559300000000 ] - [ -0.0006731000000000, 0.0003830900000000, 0.0002020700000000 ] - [ -0.0006626900000000, 0.0003583400000000, -0.0000756000000000 ] - [ -0.0004039500000000, 0.0003312600000000, -0.0000310500000000 ] - [ -0.0003319900000000, 0.0036329000000000, -0.0009992800000000 ] - [ -0.0005223100000000, -0.0063010500000000, -0.0009227100000000 ] - [ 0.0003298000000000, -0.0002983600000000, 0.0001383600000000 ] - [ 0.0003237300000000, -0.0003906400000000, 0.0001294900000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0024490200000000, -0.0010660900000000, 0.0013116900000000 ] - [ 0.0018069000000000, -0.0010169900000000, -0.0006315000000000 ] - [ -0.0000967900000000, -0.0001809300000000, -0.0000504700000000 ] - [ 0.0000919800000000, -0.0002126700000000, 0.0001400700000000 ] - [ -0.0006344200000000, 0.0034974000000000, -0.0008477200000000 ] - [ 0.0000543100000000, -0.0008550800000000, 0.0000386900000000 ] - [ 0.0000642900000000, 0.0006659300000000, -0.0002432500000000 ] - [ 0.0000105200000000, -0.0001755800000000, 0.0001056300000000 ] - [ 0.0017711400000000, 0.0002420600000000, 0.0007757300000000 ] - [ -0.0013687200000000, -0.0001437200000000, -0.0005541900000000 ] - [ 0.0000550000000000, 0.0002277900000000, -0.0000224700000000 ] - [ -0.0000225500000000, 0.0001549600000000, 0.0001065200000000 ] - [ -0.0003088100000000, 0.0006517100000000, 0.0004758600000000 ] - [ -0.0000336100000000, -0.0007423500000000, -0.0000873400000000 ] - [ -0.0000594300000000, -0.0000548600000000, 0.0000047800000000 ] - [ -0.0000381100000000, -0.0003362200000000, 0.0000974800000000 ] - [ -0.0003029100000000, 0.0004059300000000, -0.0006484300000000 ] - [ -0.0005146200000000, -0.0002829400000000, -0.0008592100000000 ] - [ -0.0003373100000000, 0.0004489100000000, -0.0007254100000000 ] - [ -0.0004787600000000, -0.0002436900000000, -0.0007422200000000 ] - [ 0.0004263300000000, 0.0132652500000000, -0.0021126700000000 ] - [ -0.0000724200000000, -0.0055787100000000, -0.0032554200000000 ] - [ 0.0004786800000000, -0.0001018100000000, -0.0008492700000000 ] - [ 0.0004339000000000, -0.0000851900000000, -0.0006861400000000 ] - [ -0.0007040500000000, 0.0010545400000000, -0.0001892100000000 ] - [ -0.0003820400000000, -0.0006580800000000, -0.0008471200000000 ] - [ -0.0007854500000000, 0.0005205500000000, -0.0011437300000000 ] - [ -0.0003847100000000, -0.0005614200000000, -0.0005872900000000 ] - [ 0.0004301300000000, 0.0001755300000000, -0.0007775800000000 ] - [ 0.0004435200000000, 0.0000004500000000, -0.0007347600000000 ] - [ 0.0004500500000000, 0.0001353400000000, -0.0007628200000000 ] - [ 0.0004634600000000, 0.0000495200000000, -0.0007346200000000 ] - [ 0.0000929200000000, 0.0001146300000000, -0.0002106400000000 ] - [ 0.0000919200000000, -0.0002671200000000, -0.0002343500000000 ] - [ -0.0020880100000000, 0.0072370400000000, 0.0063992400000000 ] - [ -0.0001546000000000, -0.0031230300000000, 0.0012890600000000 ] - [ -0.0006448400000000, -0.0008446900000000, -0.0006945000000000 ] - [ 0.0008468900000000, 0.0006775900000000, 0.0004944100000000 ] - [ -0.0001525100000000, -0.0000732600000000, -0.0000530300000000 ] - [ -0.0000163200000000, 0.0001438800000000, -0.0003526900000000 ] - [ 0.0001170100000000, 0.0002222300000000, -0.0001599600000000 ] - [ 0.0000685100000000, -0.0000867000000000, -0.0002505600000000 ] - [ 0.0002175400000000, 0.0008208000000000, -0.0000524300000000 ] - [ -0.0000826800000000, -0.0006258100000000, -0.0003749000000000 ] - [ -0.0003918800000000, 0.0001236600000000, -0.0000518300000000 ] - [ -0.0003895100000000, 0.0001036900000000, 0.0002147600000000 ] - [ -0.0001751300000000, -0.0000156300000000, 0.0005214700000000 ] - [ -0.0006124100000000, 0.0002605900000000, -0.0002349800000000 ] - [ 0.0002190500000000, 0.0018655600000000, -0.0005434900000000 ] - [ 0.0004076600000000, -0.0008421800000000, 0.0004499600000000 ] - [ 0.0004801500000000, 0.0002744600000000, 0.0000104000000000 ] - [ 0.0003865900000000, -0.0000100900000000, 0.0001640000000000 ] - [ -0.0005412200000000, 0.0001135800000000, -0.0005316800000000 ] - [ -0.0003637900000000, -0.0003610800000000, 0.0005260400000000 ] - [ -0.0006375200000000, 0.0005904500000000, 0.0031497800000000 ] - [ -0.0003792400000000, -0.0013352700000000, -0.0019725200000000 ] - [ 0.0045967600000000, 0.0046957700000000, -0.0000194300000000 ] - [ 0.0010638400000000, -0.0023071100000000, -0.0006751300000000 ] - [ 0.0003744500000000, -0.0000282400000000, 0.0000686000000000 ] - [ 0.0004416100000000, -0.0002403900000000, 0.0000869700000000 ] - [ 0.0020869400000000, 0.0017801600000000, -0.0013475200000000 ] - [ -0.0007798500000000, -0.0015915600000000, 0.0004747800000000 ] - [ -0.0000284800000000, 0.0002105200000000, -0.0001583500000000 ] - [ -0.0001510600000000, -0.0002712700000000, -0.0002766200000000 ] - [ 0.0020758300000000, 0.0034343800000000, 0.0044382000000000 ] - [ -0.0009469900000000, 0.0025131000000000, -0.0028463800000000 ] - [ 0.0002966500000000, -0.0003246400000000, -0.0002663000000000 ] - [ 0.0002002900000000, -0.0002246700000000, 0.0003571200000000 ] - [ -0.0018069500000000, -0.0374074100000000, -0.0060832800000000 ] - [ -0.0002392400000000, 0.0017501200000000, -0.0000166400000000 ] - [ -0.0002376100000000, -0.0004179900000000, 0.0000685000000000 ] - [ -0.0002558800000000, -0.0002222800000000, 0.0000335800000000 ] - [ 0.0001127600000000, -0.0001954100000000, 0.0005432200000000 ] - [ 0.0004258300000000, -0.0002299200000000, -0.0003644200000000 ] - [ -0.0000957200000000, -0.0002281400000000, -0.0005763300000000 ] - [ 0.0005774000000000, -0.0001973200000000, 0.0005976400000000 ] - [ -0.0000908800000000, -0.0000555100000000, 0.0000552700000000 ] - [ -0.0002894000000000, 0.0006800900000000, 0.0000469800000000 ] - [ -0.0002548300000000, 0.0002695400000000, 0.0000487600000000 ] - [ -0.0002426600000000, 0.0003642400000000, 0.0000355400000000 ] - [ -0.0005857600000000, -0.0014467700000000, 0.0001498000000000 ] - [ -0.0001708300000000, 0.0012034900000000, 0.0000896600000000 ] - [ -0.0002347600000000, 0.0002110400000000, 0.0000435800000000 ] - [ -0.0002479700000000, 0.0003747900000000, 0.0000821800000000 ] - [ 0.0000093700000000, 0.0002985700000000, 0.0002543600000000 ] - [ 0.0003602900000000, 0.0003535500000000, -0.0001042100000000 ] - [ 0.0002422300000000, 0.0002584700000000, -0.0000302700000000 ] - [ 0.0002437100000000, 0.0003209200000000, 0.0001404600000000 ] - [ 0.0000560600000000, -0.0019181800000000, 0.0002945100000000 ] - [ -0.0002691000000000, 0.0005237900000000, 0.0000029800000000 ] - [ -0.0002351700000000, -0.0003773600000000, 0.0000462000000000 ] - [ -0.0002409200000000, -0.0002090800000000, 0.0000746000000000 ] - [ 0.0003295700000000, 0.0002013800000000, 0.0002009200000000 ] - [ 0.0001798600000000, 0.0004314000000000, -0.0001234200000000 ] - [ 0.0005043400000000, 0.0002012500000000, -0.0003527500000000 ] - [ 0.0000175200000000, 0.0004323500000000, 0.0003506300000000 ] - [ 0.0036109900000000, 0.0073280600000000, -0.0075993900000000 ] - [ -0.0038820100000000, 0.0051406100000000, 0.0101124300000000 ] - [ 0.0003010600000000, 0.0005532600000000, 0.0009598300000000 ] - [ 0.0000139100000000, 0.0000604100000000, 0.0003288000000000 ] - [ -0.0009620800000000, -0.0010891600000000, 0.0001279900000000 ] - [ 0.0011118500000000, 0.0003865700000000, 0.0009961900000000 ] - [ 0.0000971500000000, -0.0004581900000000, 0.0007071700000000 ] - [ 0.0001622800000000, -0.0000830600000000, 0.0005162400000000 ] - [ -0.0015872600000000, -0.0027043100000000, 0.0000804300000000 ] - [ -0.0000552100000000, 0.0012442400000000, 0.0005130000000000 ] - [ -0.0003413500000000, -0.0004746500000000, 0.0007196400000000 ] - [ -0.0000972100000000, 0.0000200300000000, 0.0004960300000000 ] - [ 0.0000020100000000, -0.0050390900000000, -0.0007173700000000 ] - [ -0.0003274500000000, 0.0023728500000000, 0.0012727000000000 ] - [ -0.0000425300000000, -0.0001147900000000, 0.0007839700000000 ] - [ -0.0001489100000000, 0.0005660300000000, 0.0005178100000000 ] - [ -0.0001516200000000, -0.0014280900000000, 0.0000128700000000 ] - [ -0.0001542300000000, 0.0001576700000000, 0.0001615000000000 ] - [ 0.0002408700000000, -0.0032546600000000, 0.0007503500000000 ] - [ -0.0003056200000000, 0.0012956000000000, -0.0001606000000000 ] - [ 0.0017980600000000, 0.0001608100000000, 0.0009915000000000 ] - [ -0.0008901600000000, 0.0010605700000000, -0.0004051300000000 ] - [ 0.0001918900000000, 0.0001951200000000, 0.0001038500000000 ] - [ 0.0001111000000000, 0.0004575300000000, 0.0001140400000000 ] - [ -0.0002009700000000, 0.0002044200000000, 0.0000268900000000 ] - [ -0.0001035900000000, 0.0004820800000000, 0.0001710300000000 ] - [ -0.0001840900000000, -0.0000784800000000, 0.0000252500000000 ] - [ -0.0001179300000000, 0.0007919900000000, 0.0001268800000000 ] - [ -0.0053937300000000, 0.0033511600000000, 0.0008133100000000 ] - [ 0.0059152900000000, 0.0027686500000000, -0.0005769200000000 ] - [ 0.0001018300000000, -0.0002965300000000, 0.0001132100000000 ] - [ 0.0001913900000000, -0.0003551400000000, 0.0001073400000000 ]- atom: 69 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0024923700000000, 0.0006820600000000, -0.0012233800000000 ] - [ -0.0017675800000000, 0.0006376200000000, 0.0007097800000000 ] - [ 0.0001350200000000, -0.0002086400000000, 0.0001400200000000 ] - [ -0.0000618800000000, -0.0001705500000000, -0.0000411500000000 ] - [ 0.0006385100000000, -0.0031288300000000, 0.0010120700000000 ] - [ -0.0000942600000000, 0.0012426900000000, 0.0000601200000000 ] - [ -0.0001051200000000, -0.0002775200000000, 0.0003437800000000 ] - [ -0.0000527300000000, 0.0005639300000000, -0.0000122700000000 ] - [ -0.0017353500000000, 0.0001431800000000, -0.0006839400000000 ] - [ 0.0014016900000000, 0.0005365100000000, 0.0006507800000000 ] - [ -0.0000214300000000, 0.0001578200000000, 0.0001209000000000 ] - [ 0.0000558800000000, 0.0002314000000000, -0.0000076700000000 ] - [ 0.0002836400000000, -0.0010429300000000, -0.0003904400000000 ] - [ 0.0000033300000000, 0.0003553600000000, 0.0001798300000000 ] - [ 0.0000254700000000, -0.0003333400000000, 0.0000894800000000 ] - [ 0.0000050700000000, -0.0000514000000000, -0.0000067700000000 ] - [ -0.0006216500000000, -0.0002196100000000, -0.0008462500000000 ] - [ -0.0004008700000000, 0.0004658000000000, -0.0006321900000000 ] - [ -0.0005792700000000, -0.0002643500000000, -0.0007631400000000 ] - [ -0.0004400500000000, 0.0004302000000000, -0.0007476000000000 ] - [ 0.0005301300000000, -0.0144898300000000, 0.0008633000000000 ] - [ 0.0009753100000000, 0.0053727700000000, 0.0017354200000000 ] - [ 0.0004336300000000, -0.0000814900000000, -0.0006421700000000 ] - [ 0.0004788400000000, -0.0000917400000000, -0.0008082500000000 ] - [ -0.0002042200000000, -0.0012365600000000, -0.0013149100000000 ] - [ -0.0005310500000000, 0.0004792100000000, -0.0006459400000000 ] - [ -0.0001246800000000, -0.0007048000000000, -0.0003424700000000 ] - [ -0.0005294300000000, 0.0003780300000000, -0.0009047200000000 ] - [ 0.0004857800000000, 0.0000025800000000, -0.0007161400000000 ] - [ 0.0004784500000000, 0.0001856100000000, -0.0007569100000000 ] - [ 0.0004685300000000, 0.0000455300000000, -0.0007313800000000 ] - [ 0.0004566300000000, 0.0001365100000000, -0.0007521300000000 ] - [ 0.0000903600000000, -0.0002178700000000, -0.0002127400000000 ] - [ 0.0000907400000000, 0.0001569100000000, -0.0001862800000000 ] - [ 0.0022271100000000, -0.0073231100000000, -0.0066478600000000 ] - [ 0.0003315800000000, 0.0030020500000000, -0.0016958400000000 ] - [ 0.0004651900000000, 0.0009491900000000, 0.0002815500000000 ] - [ -0.0010286700000000, -0.0005552000000000, -0.0009003300000000 ] - [ -0.0000314900000000, 0.0001805800000000, -0.0003620700000000 ] - [ -0.0001704500000000, -0.0000338200000000, -0.0000603600000000 ] - [ 0.0000678800000000, -0.0001158800000000, -0.0002556500000000 ] - [ 0.0001167600000000, 0.0002013100000000, -0.0001639500000000 ] - [ -0.0000309600000000, -0.0007155900000000, -0.0003648100000000 ] - [ 0.0002682500000000, 0.0007430300000000, -0.0000448800000000 ] - [ -0.0004357500000000, 0.0001210600000000, 0.0002403700000000 ] - [ -0.0004386500000000, 0.0001491700000000, -0.0000298100000000 ] - [ -0.0006537300000000, 0.0002615600000000, -0.0003381100000000 ] - [ -0.0002151700000000, -0.0000075500000000, 0.0004206700000000 ] - [ 0.0005926900000000, -0.0016175000000000, 0.0007282700000000 ] - [ 0.0004193800000000, 0.0010939600000000, -0.0002562300000000 ] - [ 0.0003449700000000, -0.0000247600000000, 0.0001804200000000 ] - [ 0.0004421800000000, 0.0002643800000000, 0.0000266900000000 ] - [ -0.0002861300000000, -0.0003757900000000, 0.0007209600000000 ] - [ -0.0004687800000000, 0.0001089400000000, -0.0003424100000000 ] - [ -0.0001920900000000, -0.0008481100000000, -0.0029790200000000 ] - [ -0.0004452800000000, 0.0010905900000000, 0.0021507200000000 ] - [ -0.0037252200000000, -0.0049809700000000, 0.0002019100000000 ] - [ -0.0002371000000000, 0.0020514400000000, 0.0008640900000000 ] - [ 0.0004516200000000, -0.0002273400000000, 0.0001256400000000 ] - [ 0.0003877300000000, -0.0000126100000000, 0.0000975800000000 ] - [ -0.0022776100000000, -0.0019111300000000, 0.0009309000000000 ] - [ 0.0005901700000000, 0.0014910800000000, -0.0008841500000000 ] - [ -0.0001542800000000, -0.0003219200000000, -0.0002590200000000 ] - [ -0.0000329100000000, 0.0001658500000000, -0.0001416200000000 ] - [ -0.0016131700000000, -0.0040492100000000, -0.0043540300000000 ] - [ 0.0014167800000000, -0.0030766200000000, 0.0029446800000000 ] - [ 0.0001838500000000, -0.0002577600000000, 0.0003989700000000 ] - [ 0.0002798800000000, -0.0003591000000000, -0.0002247100000000 ] - [ 0.0012140100000000, 0.0379689900000000, 0.0056723400000000 ] - [ -0.0002607600000000, -0.0023741600000000, 0.0001051200000000 ] - [ -0.0002614600000000, -0.0002144200000000, 0.0000186900000000 ] - [ -0.0002436700000000, -0.0004121700000000, 0.0000532200000000 ] - [ 0.0003871600000000, -0.0004363700000000, -0.0004586400000000 ] - [ 0.0000743200000000, -0.0004074600000000, 0.0004477400000000 ] - [ 0.0005952700000000, -0.0004050500000000, 0.0006645900000000 ] - [ -0.0000785900000000, -0.0004374700000000, -0.0005084600000000 ] - [ -0.0004079100000000, 0.0006850400000000, 0.0000308900000000 ] - [ -0.0002087000000000, -0.0000494100000000, 0.0000405300000000 ] - [ -0.0002431600000000, 0.0003610300000000, 0.0000372900000000 ] - [ -0.0002543700000000, 0.0002662300000000, 0.0000514100000000 ] - [ 0.0001213200000000, 0.0020279500000000, -0.0000314100000000 ] - [ -0.0003101400000000, -0.0006200800000000, 0.0000418100000000 ] - [ -0.0002444100000000, 0.0003726300000000, 0.0000887200000000 ] - [ -0.0002300800000000, 0.0002057900000000, 0.0000469500000000 ] - [ 0.0004717600000000, 0.0002862100000000, -0.0001227800000000 ] - [ 0.0001224500000000, 0.0002265400000000, 0.0002352200000000 ] - [ 0.0002388200000000, 0.0003253300000000, 0.0001619500000000 ] - [ 0.0002341200000000, 0.0002589900000000, -0.0000083400000000 ] - [ -0.0005510300000000, 0.0013329200000000, -0.0001737100000000 ] - [ -0.0002098100000000, -0.0011064700000000, 0.0001305300000000 ] - [ -0.0002465600000000, -0.0002055100000000, 0.0000861700000000 ] - [ -0.0002392300000000, -0.0003742300000000, 0.0000561700000000 ] - [ 0.0001686700000000, 0.0004325100000000, -0.0001137300000000 ] - [ 0.0003189400000000, 0.0001974800000000, 0.0002089400000000 ] - [ -0.0000069200000000, 0.0004311400000000, 0.0004406500000000 ] - [ 0.0004807800000000, 0.0001967400000000, -0.0002628300000000 ] - [ -0.0033366800000000, -0.0068929800000000, 0.0088177300000000 ] - [ 0.0041011800000000, -0.0046193800000000, -0.0087861600000000 ] - [ -0.0000374400000000, -0.0000434600000000, 0.0002350800000000 ] - [ 0.0002493800000000, 0.0004408100000000, 0.0008638000000000 ] - [ 0.0012281300000000, 0.0005862800000000, 0.0010677000000000 ] - [ -0.0008453900000000, -0.0008972600000000, 0.0002018400000000 ] - [ 0.0001668200000000, -0.0000463100000000, 0.0004874200000000 ] - [ 0.0001029100000000, -0.0004280000000000, 0.0006774400000000 ] - [ 0.0013604300000000, 0.0021661500000000, 0.0011280700000000 ] - [ -0.0002113600000000, -0.0017537300000000, 0.0006819300000000 ] - [ 0.0000797300000000, -0.0000332600000000, 0.0004753300000000 ] - [ -0.0001651000000000, -0.0005297800000000, 0.0007036900000000 ] - [ -0.0003028700000000, 0.0055767400000000, 0.0019409300000000 ] - [ 0.0000649100000000, -0.0018601700000000, -0.0000801400000000 ] - [ -0.0002217800000000, 0.0006266700000000, 0.0004093500000000 ] - [ -0.0001165500000000, -0.0000598600000000, 0.0006790700000000 ] - [ -0.0001524700000000, 0.0007644300000000, 0.0002206000000000 ] - [ -0.0001439100000000, -0.0008261100000000, 0.0000452900000000 ] - [ -0.0005437500000000, 0.0025987600000000, -0.0005562800000000 ] - [ 0.0000046100000000, -0.0019637100000000, 0.0003721500000000 ] - [ -0.0015017700000000, 0.0005178000000000, -0.0007808000000000 ] - [ 0.0011865200000000, -0.0003929600000000, 0.0006168900000000 ] - [ 0.0001095300000000, 0.0004762400000000, 0.0001083900000000 ] - [ 0.0001925300000000, 0.0002097800000000, 0.0000997100000000 ] - [ -0.0001011600000000, 0.0004625300000000, 0.0001883300000000 ] - [ -0.0001987000000000, 0.0001877700000000, 0.0000381000000000 ] - [ -0.0001180200000000, 0.0007469200000000, 0.0001882400000000 ] - [ -0.0001846700000000, -0.0001235900000000, 0.0000857800000000 ] - [ 0.0057278100000000, -0.0040500900000000, -0.0006000400000000 ] - [ -0.0055450700000000, -0.0034292600000000, 0.0007832000000000 ] - [ 0.0002016900000000, -0.0003717900000000, 0.0000981900000000 ] - [ 0.0001113500000000, -0.0003163300000000, 0.0001049300000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0016113900000000, 0.0009542700000000, 0.0008693200000000 ] - [ 0.0019227700000000, -0.0019855900000000, 0.0012024000000000 ] - [ -0.0004493400000000, -0.0003214600000000, -0.0007181000000000 ] - [ -0.0004074900000000, 0.0001163100000000, -0.0005496700000000 ] - [ 0.0070132800000000, -0.0005165600000000, 0.0155618600000000 ] - [ -0.0001201800000000, 0.0001883800000000, 0.0004849100000000 ] - [ 0.0009537400000000, 0.0001079000000000, -0.0014796300000000 ] - [ 0.0003274500000000, 0.0001191600000000, -0.0005296600000000 ] - [ -0.0006166400000000, 0.0004818600000000, 0.0006732100000000 ] - [ -0.0003723400000000, 0.0001321000000000, 0.0007617700000000 ] - [ 0.0000135000000000, 0.0000035900000000, -0.0004812200000000 ] - [ 0.0000174100000000, 0.0003163400000000, -0.0004886800000000 ] - [ 0.0006090200000000, 0.0000647000000000, 0.0004125400000000 ] - [ -0.0000218600000000, -0.0002186500000000, 0.0002745500000000 ] - [ -0.0003805700000000, -0.0001796500000000, -0.0003954200000000 ] - [ -0.0000829400000000, -0.0001774300000000, -0.0001904800000000 ] - [ -0.0024731500000000, 0.0001125900000000, -0.0015129400000000 ] - [ -0.0004846200000000, 0.0001121900000000, -0.0006222600000000 ] - [ 0.0001210600000000, 0.0000390200000000, -0.0012667800000000 ] - [ -0.0002933500000000, 0.0000502300000000, -0.0010169400000000 ] - [ -0.0000334000000000, -0.0020873700000000, 0.0039747700000000 ] - [ -0.0004345700000000, -0.0018578300000000, 0.0026059100000000 ] - [ 0.0006676000000000, -0.0000937000000000, -0.0018562200000000 ] - [ 0.0007280800000000, 0.0001800000000000, -0.0016541300000000 ] - [ 0.0017220000000000, 0.0000128200000000, -0.0016735100000000 ] - [ -0.0002857000000000, -0.0001874800000000, -0.0005012800000000 ] - [ -0.0019756500000000, 0.0000772100000000, -0.0026507300000000 ] - [ -0.0009221800000000, -0.0000177000000000, -0.0012330600000000 ] - [ 0.0003093400000000, -0.0000061400000000, -0.0000083600000000 ] - [ 0.0002798600000000, 0.0002875200000000, 0.0000252700000000 ] - [ 0.0006212500000000, -0.0000017900000000, -0.0012879000000000 ] - [ 0.0006157800000000, 0.0000619100000000, -0.0012891500000000 ] - [ -0.0001109200000000, 0.0009051300000000, -0.0017878200000000 ] - [ -0.0000157900000000, -0.0003692900000000, -0.0006799800000000 ] - [ -0.0045863500000000, 0.0070128900000000, 0.0183215900000000 ] - [ 0.0000379400000000, 0.0004872100000000, 0.0001430100000000 ] - [ -0.0004327500000000, -0.0004723100000000, 0.0004423800000000 ] - [ -0.0019313100000000, 0.0020192800000000, 0.0009536900000000 ] - [ 0.0001298600000000, 0.0000285600000000, -0.0007426800000000 ] - [ 0.0002224200000000, -0.0003370800000000, -0.0008434800000000 ] - [ 0.0000681200000000, -0.0002481400000000, -0.0007751700000000 ] - [ 0.0000903300000000, 0.0001133600000000, -0.0004550400000000 ] - [ -0.0000707400000000, 0.0001343900000000, 0.0001957700000000 ] - [ 0.0000497800000000, 0.0000884000000000, -0.0000074100000000 ] - [ -0.0004360700000000, -0.0000475300000000, -0.0001601900000000 ] - [ -0.0005740200000000, 0.0005411400000000, -0.0003912100000000 ] - [ -0.0003964600000000, 0.0001715800000000, 0.0001903900000000 ] - [ -0.0003266900000000, -0.0000257200000000, 0.0003223700000000 ] - [ -0.0011748900000000, -0.0005549500000000, 0.0029610800000000 ] - [ 0.0004260400000000, -0.0000122300000000, 0.0009042300000000 ] - [ 0.0007393000000000, 0.0003699300000000, -0.0008082100000000 ] - [ 0.0005491300000000, 0.0002862600000000, -0.0004543300000000 ] - [ -0.0006118200000000, -0.0015495100000000, -0.0017187100000000 ] - [ -0.0004819700000000, 0.0004904700000000, -0.0004793100000000 ] - [ -0.0000606300000000, 0.0019538900000000, -0.0008058300000000 ] - [ -0.0006332100000000, -0.0022725200000000, -0.0007033900000000 ] - [ -0.0025444800000000, -0.0003056500000000, 0.0049924500000000 ] - [ 0.0000500600000000, 0.0000658000000000, 0.0008952900000000 ] - [ 0.0004535000000000, -0.0003547800000000, -0.0010228200000000 ] - [ 0.0004773300000000, -0.0002471700000000, -0.0004590200000000 ] - [ 0.0015260700000000, -0.0015601300000000, 0.0006845200000000 ] - [ -0.0001125400000000, 0.0003513800000000, 0.0003690600000000 ] - [ -0.0002536000000000, 0.0003790700000000, -0.0010176400000000 ] - [ -0.0001468000000000, -0.0000382500000000, -0.0007155300000000 ] - [ 0.0013865100000000, 0.0041618800000000, 0.0008179700000000 ] - [ 0.0007278600000000, -0.0031751900000000, 0.0001248500000000 ] - [ 0.0001509800000000, -0.0005060900000000, 0.0007913400000000 ] - [ 0.0002041100000000, -0.0000843800000000, 0.0007081700000000 ] - [ -0.0012765900000000, -0.0065204700000000, -0.0550284500000000 ] - [ -0.0002087000000000, -0.0003777400000000, -0.0005017200000000 ] - [ -0.0002416300000000, -0.0002911800000000, 0.0007841400000000 ] - [ -0.0002525200000000, -0.0003260900000000, 0.0004201900000000 ] - [ -0.0000460300000000, 0.0002345800000000, 0.0003892200000000 ] - [ -0.0000624200000000, -0.0009346900000000, 0.0003285000000000 ] - [ 0.0007758700000000, -0.0007260300000000, 0.0003277900000000 ] - [ 0.0008095000000000, 0.0001865000000000, 0.0003892600000000 ] - [ -0.0002876600000000, 0.0003033800000000, -0.0005055900000000 ] - [ -0.0002497200000000, 0.0003119900000000, -0.0002312100000000 ] - [ -0.0002655800000000, 0.0003101500000000, 0.0004144100000000 ] - [ -0.0002654800000000, 0.0003236100000000, 0.0002751500000000 ] - [ -0.0036931800000000, 0.0004830300000000, 0.0005100400000000 ] - [ -0.0005138800000000, 0.0002536400000000, -0.0001260300000000 ] - [ 0.0000130600000000, 0.0002970500000000, 0.0007587800000000 ] - [ -0.0001526400000000, 0.0002997000000000, 0.0002661200000000 ] - [ 0.0000518900000000, 0.0005613600000000, -0.0001437000000000 ] - [ 0.0002555900000000, 0.0000418300000000, -0.0001367500000000 ] - [ 0.0002830400000000, 0.0002231000000000, 0.0002753700000000 ] - [ 0.0002628700000000, 0.0003627000000000, 0.0002694100000000 ] - [ 0.0033872800000000, 0.0000268800000000, 0.0003986400000000 ] - [ -0.0000597800000000, -0.0003213400000000, -0.0001314500000000 ] - [ -0.0004598200000000, -0.0003032900000000, 0.0007917000000000 ] - [ -0.0002851000000000, -0.0002857900000000, 0.0002701900000000 ] - [ 0.0005717700000000, 0.0007128900000000, 0.0002591300000000 ] - [ 0.0004065100000000, 0.0000080800000000, 0.0002391500000000 ] - [ -0.0001362700000000, 0.0001581500000000, 0.0002579500000000 ] - [ -0.0000795800000000, 0.0004823900000000, 0.0002369100000000 ] - [ -0.0010758800000000, -0.0055979500000000, 0.0001395300000000 ] - [ -0.0015857400000000, 0.0101116500000000, 0.0007131400000000 ] - [ 0.0006863400000000, 0.0009241600000000, 0.0026099700000000 ] - [ 0.0003820000000000, -0.0009021200000000, 0.0018390300000000 ] - [ 0.0006542900000000, -0.0003213000000000, -0.0000094800000000 ] - [ 0.0004282700000000, -0.0002802600000000, -0.0000488700000000 ] - [ 0.0000456200000000, 0.0001599500000000, 0.0012539900000000 ] - [ 0.0000991700000000, -0.0004254300000000, 0.0013700200000000 ] - [ 0.0088322800000000, -0.0018353400000000, 0.0001955800000000 ] - [ 0.0000648400000000, 0.0000706100000000, 0.0000085300000000 ] - [ -0.0012955100000000, 0.0000667100000000, 0.0018114800000000 ] - [ -0.0005679300000000, -0.0002615200000000, 0.0012422900000000 ] - [ -0.0069182100000000, -0.0001918700000000, 0.0002230000000000 ] - [ -0.0000647700000000, 0.0000793500000000, -0.0001632800000000 ] - [ 0.0006730300000000, -0.0001836900000000, 0.0026398300000000 ] - [ 0.0000635600000000, 0.0002006700000000, 0.0014131600000000 ] - [ -0.0008212800000000, 0.0000957800000000, 0.0059125200000000 ] - [ -0.0001492000000000, -0.0005212100000000, -0.0000519000000000 ] - [ 0.0002414900000000, -0.0010416100000000, 0.0058396700000000 ] - [ -0.0000170600000000, 0.0000068100000000, 0.0006740300000000 ] - [ -0.0002760700000000, 0.0010208900000000, -0.0017445600000000 ] - [ -0.0002151800000000, -0.0000936600000000, -0.0018253500000000 ] - [ 0.0001675400000000, 0.0002075100000000, 0.0008907700000000 ] - [ 0.0001692500000000, 0.0003583500000000, 0.0008838100000000 ] - [ 0.0001934000000000, 0.0001578700000000, 0.0006536500000000 ] - [ -0.0001043100000000, 0.0004309700000000, 0.0001252200000000 ] - [ -0.0003556200000000, 0.0004011100000000, -0.0000337900000000 ] - [ -0.0002721700000000, 0.0002721200000000, 0.0001255100000000 ] - [ 0.0011989500000000, 0.0001425900000000, -0.0025673100000000 ] - [ 0.0009518400000000, -0.0011473600000000, -0.0022051900000000 ] - [ 0.0000024400000000, -0.0003684000000000, 0.0009321600000000 ] - [ 0.0000159700000000, -0.0001962300000000, 0.0008648800000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0015737200000000, -0.0013397400000000, -0.0007517700000000 ] - [ -0.0018894900000000, 0.0015960100000000, -0.0011020900000000 ] - [ 0.0004971100000000, -0.0000692800000000, 0.0008199700000000 ] - [ 0.0004505000000000, -0.0005070900000000, 0.0006573000000000 ] - [ -0.0076559000000000, 0.0009772400000000, -0.0162699900000000 ] - [ 0.0000713400000000, 0.0002043400000000, -0.0003842500000000 ] - [ -0.0009947500000000, 0.0002814100000000, 0.0015833700000000 ] - [ -0.0003737300000000, 0.0002742000000000, 0.0006340300000000 ] - [ 0.0006627800000000, -0.0000889300000000, -0.0005699400000000 ] - [ 0.0004176600000000, 0.0002605500000000, -0.0006558600000000 ] - [ 0.0000245800000000, 0.0003871000000000, 0.0005874100000000 ] - [ 0.0000183200000000, 0.0000719600000000, 0.0005928600000000 ] - [ -0.0006412000000000, -0.0004554400000000, -0.0003232900000000 ] - [ -0.0000073200000000, -0.0001676300000000, -0.0001754600000000 ] - [ 0.0003363100000000, -0.0002125900000000, 0.0004975800000000 ] - [ 0.0000412000000000, -0.0002137100000000, 0.0002937500000000 ] - [ 0.0015506500000000, 0.0000680500000000, 0.0000178300000000 ] - [ -0.0004206100000000, 0.0000692800000000, -0.0008677900000000 ] - [ -0.0010272700000000, 0.0001417400000000, -0.0002231500000000 ] - [ -0.0006149800000000, 0.0001344600000000, -0.0004700700000000 ] - [ 0.0009352200000000, 0.0019207900000000, -0.0054821900000000 ] - [ 0.0013394600000000, 0.0016865000000000, -0.0040860200000000 ] - [ 0.0002380400000000, -0.0000849800000000, 0.0003655900000000 ] - [ 0.0001790200000000, -0.0003574100000000, 0.0001605900000000 ] - [ -0.0026533700000000, -0.0001916900000000, 0.0001797700000000 ] - [ -0.0006240100000000, 0.0000139500000000, -0.0010009700000000 ] - [ 0.0010611100000000, -0.0002621300000000, 0.0011535000000000 ] - [ 0.0000179600000000, -0.0001619500000000, -0.0002546900000000 ] - [ 0.0005993100000000, 0.0001842400000000, -0.0014844000000000 ] - [ 0.0006311000000000, -0.0001047300000000, -0.0015155700000000 ] - [ 0.0002862900000000, 0.0001803000000000, -0.0002049400000000 ] - [ 0.0002972800000000, 0.0001196600000000, -0.0002026400000000 ] - [ 0.0002933900000000, -0.0010049300000000, 0.0013598300000000 ] - [ 0.0001955500000000, 0.0002721900000000, 0.0002499900000000 ] - [ 0.0044617600000000, -0.0065594300000000, -0.0178036700000000 ] - [ 0.0001394400000000, -0.0005892300000000, -0.0005585000000000 ] - [ 0.0002518200000000, 0.0005701400000000, -0.0008680200000000 ] - [ 0.0017535200000000, -0.0019189100000000, -0.0013787500000000 ] - [ -0.0003092400000000, 0.0000724200000000, 0.0003149500000000 ] - [ -0.0004044000000000, 0.0004376100000000, 0.0004223200000000 ] - [ 0.0001122500000000, 0.0003482900000000, 0.0003518800000000 ] - [ 0.0000903300000000, -0.0000103400000000, 0.0000275900000000 ] - [ 0.0002547900000000, -0.0000323400000000, -0.0006200900000000 ] - [ 0.0001333700000000, 0.0000163900000000, -0.0004224500000000 ] - [ -0.0003928400000000, 0.0003052800000000, 0.0003473300000000 ] - [ -0.0002555100000000, -0.0002807600000000, 0.0005763600000000 ] - [ -0.0004318500000000, 0.0000851900000000, -0.0000018000000000 ] - [ -0.0004987500000000, 0.0002849400000000, -0.0001319000000000 ] - [ 0.0019993000000000, 0.0008142700000000, -0.0027800000000000 ] - [ 0.0003991600000000, 0.0002773900000000, -0.0007158400000000 ] - [ 0.0000880900000000, -0.0001088000000000, 0.0009983000000000 ] - [ 0.0002799600000000, -0.0000237400000000, 0.0006446400000000 ] - [ -0.0002137000000000, 0.0012887800000000, 0.0019128000000000 ] - [ -0.0003519200000000, -0.0007553700000000, 0.0006631000000000 ] - [ -0.0007651200000000, -0.0021901300000000, 0.0009899800000000 ] - [ -0.0001884500000000, 0.0020218700000000, 0.0009000200000000 ] - [ 0.0033453400000000, 0.0000424900000000, -0.0047757500000000 ] - [ 0.0007795100000000, -0.0003234800000000, -0.0007031000000000 ] - [ 0.0003707100000000, 0.0000919000000000, 0.0012151900000000 ] - [ 0.0003514400000000, -0.0000116100000000, 0.0006482300000000 ] - [ -0.0017116800000000, 0.0014558600000000, -0.0011288600000000 ] - [ -0.0000715400000000, -0.0004551000000000, -0.0007889300000000 ] - [ 0.0000720300000000, -0.0004782000000000, 0.0005900300000000 ] - [ -0.0000353700000000, -0.0000635500000000, 0.0002940400000000 ] - [ -0.0009128700000000, -0.0047714900000000, -0.0006755800000000 ] - [ -0.0002503100000000, 0.0026034900000000, 0.0000141400000000 ] - [ 0.0003292300000000, -0.0000784800000000, -0.0006562800000000 ] - [ 0.0002765400000000, -0.0004972200000000, -0.0005778000000000 ] - [ 0.0017567100000000, 0.0052494600000000, 0.0549471500000000 ] - [ -0.0002906700000000, -0.0002542200000000, 0.0005902800000000 ] - [ -0.0002581900000000, -0.0003412700000000, -0.0006973900000000 ] - [ -0.0002471000000000, -0.0003078700000000, -0.0003341200000000 ] - [ 0.0005475500000000, -0.0008716200000000, -0.0003026300000000 ] - [ 0.0005635800000000, 0.0003052400000000, -0.0002417900000000 ] - [ -0.0002732900000000, 0.0000886100000000, -0.0002408400000000 ] - [ -0.0003103500000000, -0.0008153000000000, -0.0003025000000000 ] - [ -0.0002116000000000, 0.0003274000000000, 0.0005924900000000 ] - [ -0.0002484800000000, 0.0003187800000000, 0.0003185700000000 ] - [ -0.0002323900000000, 0.0003206300000000, -0.0003278400000000 ] - [ -0.0002326600000000, 0.0003079200000000, -0.0001883700000000 ] - [ 0.0031943700000000, 0.0001066800000000, -0.0003841800000000 ] - [ 0.0000325700000000, 0.0003296900000000, 0.0002562500000000 ] - [ -0.0004926800000000, 0.0002860100000000, -0.0006251000000000 ] - [ -0.0003280700000000, 0.0002825800000000, -0.0001345800000000 ] - [ 0.0004311300000000, 0.0000231100000000, 0.0002763700000000 ] - [ 0.0002259600000000, 0.0005401600000000, 0.0002707900000000 ] - [ 0.0001993600000000, 0.0003601700000000, -0.0001440600000000 ] - [ 0.0002154500000000, 0.0002184600000000, -0.0001377200000000 ] - [ -0.0038456800000000, -0.0006085600000000, -0.0002765900000000 ] - [ -0.0004225200000000, -0.0002628300000000, 0.0002621100000000 ] - [ -0.0000180600000000, -0.0002789800000000, -0.0006623100000000 ] - [ -0.0001957900000000, -0.0002976800000000, -0.0001380800000000 ] - [ -0.0000746400000000, -0.0000809200000000, -0.0001704500000000 ] - [ 0.0000916400000000, 0.0006218200000000, -0.0001507600000000 ] - [ 0.0006325700000000, 0.0004725200000000, -0.0001714100000000 ] - [ 0.0005786400000000, 0.0001481900000000, -0.0001515000000000 ] - [ 0.0013386200000000, 0.0060592200000000, 0.0010083500000000 ] - [ 0.0018378000000000, -0.0095958600000000, 0.0004975200000000 ] - [ -0.0004276000000000, -0.0004191400000000, -0.0014192600000000 ] - [ -0.0001198200000000, 0.0014125800000000, -0.0006430800000000 ] - [ -0.0003924900000000, -0.0001876400000000, 0.0012049500000000 ] - [ -0.0001685100000000, -0.0002316100000000, 0.0012421600000000 ] - [ 0.0002204800000000, -0.0006664400000000, -0.0000569100000000 ] - [ 0.0001676900000000, -0.0000830100000000, -0.0001731400000000 ] - [ -0.0090949900000000, 0.0013216600000000, 0.0009838200000000 ] - [ -0.0003267800000000, -0.0005786100000000, 0.0011892500000000 ] - [ 0.0010297700000000, -0.0005726500000000, -0.0006165900000000 ] - [ 0.0003061800000000, -0.0002497700000000, -0.0000493900000000 ] - [ 0.0067074900000000, 0.0007067000000000, 0.0010246700000000 ] - [ -0.0002005500000000, 0.0004254200000000, 0.0013648800000000 ] - [ -0.0009284700000000, 0.0006917500000000, -0.0014403600000000 ] - [ -0.0003274000000000, 0.0003077400000000, -0.0002198900000000 ] - [ 0.0005041800000000, -0.0007619200000000, -0.0057506100000000 ] - [ -0.0001485500000000, -0.0001465700000000, 0.0002671200000000 ] - [ -0.0005522100000000, 0.0003909700000000, -0.0055872200000000 ] - [ -0.0002830900000000, -0.0006811400000000, -0.0004668300000000 ] - [ 0.0005819300000000, -0.0003468200000000, 0.0019577700000000 ] - [ 0.0005199500000000, 0.0007601500000000, 0.0020413800000000 ] - [ 0.0001327800000000, 0.0004619100000000, -0.0006792900000000 ] - [ 0.0001328500000000, 0.0003093800000000, -0.0006710600000000 ] - [ -0.0004914600000000, 0.0005098400000000, -0.0004358600000000 ] - [ -0.0001980500000000, 0.0002367500000000, 0.0000893800000000 ] - [ 0.0000547300000000, 0.0002686100000000, 0.0002446000000000 ] - [ -0.0000297400000000, 0.0003952000000000, 0.0000854200000000 ] - [ -0.0009192900000000, -0.0007956300000000, 0.0027822200000000 ] - [ -0.0006637200000000, 0.0004537800000000, 0.0024154600000000 ] - [ 0.0003010000000000, -0.0003014900000000, -0.0007198400000000 ] - [ 0.0002870500000000, -0.0004714100000000, -0.0006532900000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1989795400000000, -0.0364937900000000, 0.0181241200000000 ] - [ 0.0025079500000000, -0.0004575300000000, 0.0008389700000000 ] - [ 0.0009060800000000, -0.0001443900000000, -0.0000288700000000 ] - [ 0.0005118300000000, -0.0003136500000000, -0.0000659200000000 ] - [ 0.0038564700000000, -0.0007385800000000, -0.0003783800000000 ] - [ 0.0034233200000000, -0.0002492100000000, -0.0000999900000000 ] - [ 0.0041498600000000, -0.0023802100000000, -0.0027679500000000 ] - [ 0.0025540200000000, 0.0002738400000000, -0.0011149200000000 ] - [ -0.0108855900000000, -0.0004609900000000, -0.0003772600000000 ] - [ -0.0016076100000000, -0.0001270400000000, -0.0002181100000000 ] - [ -0.0008010300000000, 0.0001532300000000, -0.0002130600000000 ] - [ -0.0005250300000000, 0.0000765000000000, -0.0001556700000000 ] - [ -0.0023447500000000, -0.0006694400000000, 0.0002596400000000 ] - [ -0.0023673400000000, -0.0003466300000000, 0.0006948400000000 ] - [ -0.0019972100000000, -0.0003517300000000, 0.0004457600000000 ] - [ -0.0017555100000000, -0.0004638400000000, 0.0004925600000000 ] - [ -0.0005224600000000, 0.0005294100000000, -0.0030921200000000 ] - [ -0.0010904400000000, -0.0013912800000000, -0.0025416700000000 ] - [ -0.0003306900000000, 0.0027614600000000, 0.0030476200000000 ] - [ -0.0003717700000000, -0.0016780700000000, 0.0017970100000000 ] - [ 0.0847589000000000, 0.0244030600000000, -0.0746590600000000 ] - [ 0.0011101500000000, -0.0001511100000000, -0.0006156100000000 ] - [ 0.0008775100000000, 0.0001411000000000, -0.0015607000000000 ] - [ 0.0007768800000000, -0.0001276000000000, -0.0011182700000000 ] - [ -0.0002755700000000, -0.0006837800000000, 0.0001116000000000 ] - [ -0.0003769200000000, 0.0003042000000000, 0.0003904300000000 ] - [ -0.0025049200000000, -0.0014323700000000, -0.0024458600000000 ] - [ -0.0014786000000000, 0.0017418100000000, -0.0021609300000000 ] - [ -0.0099446400000000, 0.0002988700000000, 0.0001842400000000 ] - [ -0.0007102600000000, 0.0002348500000000, -0.0002691100000000 ] - [ 0.0000078800000000, 0.0001927900000000, -0.0006288800000000 ] - [ 0.0001989500000000, 0.0000556700000000, -0.0007500100000000 ] - [ 0.0004770500000000, -0.0002103100000000, -0.0003741100000000 ] - [ 0.0005942500000000, 0.0001260600000000, -0.0003870100000000 ] - [ 0.0035831800000000, -0.0027465600000000, 0.0013953600000000 ] - [ 0.0407549800000000, -0.0169824400000000, 0.0025018500000000 ] - [ 0.0011127300000000, -0.0046400700000000, -0.0083926400000000 ] - [ 0.0010519500000000, 0.0015083900000000, -0.0014822200000000 ] - [ 0.0009835300000000, -0.0002093300000000, 0.0018461000000000 ] - [ 0.0011071900000000, 0.0000271400000000, 0.0003359300000000 ] - [ -0.0003942200000000, 0.0000076400000000, -0.0004175300000000 ] - [ -0.0003565100000000, -0.0000739300000000, -0.0004002200000000 ] - [ -0.0035373200000000, 0.0004152100000000, 0.0005453000000000 ] - [ -0.0013362300000000, -0.0006048200000000, -0.0001988300000000 ] - [ -0.0012687200000000, 0.0002295900000000, -0.0004413900000000 ] - [ -0.0009553700000000, 0.0002315700000000, -0.0001748700000000 ] - [ -0.0054470500000000, -0.0002002500000000, 0.0008631900000000 ] - [ -0.0011636300000000, 0.0003340100000000, 0.0002153900000000 ] - [ -0.0002424000000000, 0.0083502600000000, -0.0080544700000000 ] - [ 0.0006445100000000, -0.0029706900000000, -0.0014306500000000 ] - [ 0.0013718800000000, 0.0003746200000000, 0.0004843200000000 ] - [ 0.0008915300000000, -0.0002555400000000, 0.0007017700000000 ] - [ 0.0003463900000000, -0.0001721700000000, 0.0005938400000000 ] - [ 0.0000093900000000, -0.0001614500000000, -0.0000620600000000 ] - [ 0.0590551400000000, 0.0278401000000000, 0.0537014400000000 ] - [ -0.0000871000000000, 0.0002214100000000, 0.0003924300000000 ] - [ -0.0009465600000000, -0.0018061600000000, 0.0010200400000000 ] - [ -0.0027545800000000, 0.0036156800000000, 0.0029701200000000 ] - [ 0.0000429700000000, -0.0005018800000000, -0.0006708000000000 ] - [ -0.0000267900000000, 0.0000153800000000, -0.0004323800000000 ] - [ -0.0027259800000000, -0.0020616800000000, 0.0020504900000000 ] - [ -0.0006563100000000, 0.0006960000000000, 0.0005246700000000 ] - [ -0.0013003000000000, -0.0003190300000000, -0.0013770600000000 ] - [ -0.0006253000000000, 0.0002330200000000, -0.0007313900000000 ] - [ -0.0041639800000000, -0.0005926500000000, -0.0010953300000000 ] - [ -0.0005635400000000, -0.0002493500000000, -0.0000745700000000 ] - [ -0.0018239700000000, -0.0009690600000000, 0.0012345600000000 ] - [ -0.0001243100000000, -0.0000401500000000, 0.0002948400000000 ] - [ -0.0036901600000000, 0.0031478900000000, -0.0011629000000000 ] - [ -0.0025918900000000, -0.0043023600000000, -0.0016712800000000 ] - [ -0.0003813300000000, -0.0001477700000000, 0.0005977800000000 ] - [ -0.0004851000000000, -0.0004392100000000, 0.0002907600000000 ] - [ 0.0004941900000000, -0.0004087200000000, -0.0007588900000000 ] - [ 0.0002495100000000, -0.0003014900000000, -0.0001542400000000 ] - [ 0.0088704100000000, -0.0004698700000000, 0.0069119200000000 ] - [ 0.0006019500000000, -0.0001221100000000, -0.0000257600000000 ] - [ 0.0015941100000000, -0.0006616200000000, 0.0003411500000000 ] - [ 0.0017864600000000, 0.0014098000000000, 0.0005641200000000 ] - [ 0.0000112300000000, 0.0002895800000000, 0.0000083300000000 ] - [ 0.0000441000000000, 0.0003533500000000, -0.0000442900000000 ] - [ -0.0002318800000000, -0.0078965700000000, -0.0013470600000000 ] - [ 0.0020707000000000, 0.0125506500000000, -0.0009296200000000 ] - [ -0.0004844300000000, 0.0002653900000000, 0.0003586500000000 ] - [ -0.0004615100000000, 0.0003389100000000, 0.0003357000000000 ] - [ 0.0022347100000000, 0.0002938000000000, 0.0007754100000000 ] - [ 0.0010110700000000, 0.0002786000000000, 0.0001986200000000 ] - [ 0.0011493200000000, 0.0002006400000000, -0.0003781100000000 ] - [ 0.0006565600000000, 0.0003552200000000, -0.0000943200000000 ] - [ 0.0020710700000000, 0.0013747000000000, 0.0002112400000000 ] - [ 0.0017873900000000, -0.0021348800000000, 0.0004084000000000 ] - [ -0.0000397700000000, -0.0002458600000000, 0.0000886800000000 ] - [ -0.0000512000000000, -0.0003362400000000, 0.0000595100000000 ] - [ 0.0002420100000000, 0.0001066200000000, 0.0012052300000000 ] - [ 0.0002492300000000, 0.0003492800000000, 0.0004811400000000 ] - [ 0.0057494900000000, -0.0011454800000000, -0.0088862800000000 ] - [ -0.0000696400000000, 0.0003925100000000, -0.0001515100000000 ] - [ -0.4136523600000000, -0.0014929000000000, -0.0014776700000000 ] - [ -0.0023423700000000, 0.0009969400000000, 0.0001631900000000 ] - [ -0.0013279800000000, -0.0001903700000000, 0.0009100500000000 ] - [ -0.0005924100000000, 0.0003700100000000, 0.0009416200000000 ] - [ 0.0131598700000000, -0.0004756500000000, -0.0021527800000000 ] - [ 0.0022599400000000, 0.0001607300000000, 0.0003124400000000 ] - [ 0.0012319300000000, -0.0003563000000000, 0.0009491100000000 ] - [ 0.0008739600000000, -0.0001758500000000, 0.0008779600000000 ] - [ -0.0055209400000000, -0.0028144600000000, 0.0072868000000000 ] - [ -0.0034550800000000, 0.0057422300000000, 0.0037910800000000 ] - [ -0.0055177100000000, -0.0006829000000000, -0.0020156200000000 ] - [ -0.0034506900000000, 0.0009235400000000, -0.0019210800000000 ] - [ 0.0023577700000000, 0.0028718300000000, -0.0013385500000000 ] - [ 0.0025206300000000, -0.0012346200000000, -0.0030501400000000 ] - [ 0.0025186300000000, 0.0007482300000000, 0.0025495700000000 ] - [ 0.0023568700000000, -0.0001412200000000, 0.0023454200000000 ] - [ -0.0010701100000000, 0.0000994100000000, -0.0000013200000000 ] - [ -0.0012113100000000, -0.0005423000000000, 0.0001946700000000 ] - [ -0.0011334300000000, 0.0093558000000000, 0.0029958600000000 ] - [ -0.0004229500000000, -0.0044171200000000, 0.0023959500000000 ] - [ 0.0189689500000000, -0.0039191100000000, 0.0216047100000000 ] - [ 0.0000420600000000, 0.0010391800000000, -0.0009350800000000 ] - [ 0.0001975600000000, -0.0001034300000000, -0.0004952600000000 ] - [ 0.0001785700000000, 0.0005557500000000, 0.0000083300000000 ] - [ 0.0011442300000000, 0.0002030700000000, 0.0003808000000000 ] - [ 0.0012595300000000, 0.0004797500000000, 0.0003316700000000 ] - [ 0.0017138700000000, -0.0005601300000000, -0.0009283900000000 ] - [ 0.0019171800000000, 0.0016249400000000, -0.0009037300000000 ] - [ 0.0173921800000000, -0.0016205000000000, -0.0087794100000000 ] - [ 0.0004686700000000, 0.0001847100000000, 0.0005823600000000 ] - [ 0.0003541100000000, -0.0005705700000000, 0.0009799000000000 ] - [ 0.0001387000000000, -0.0001175000000000, 0.0005666000000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2130388800000000, 0.0395900700000000, -0.0199350100000000 ] - [ -0.0024778300000000, 0.0000707400000000, -0.0007384600000000 ] - [ -0.0008587100000000, -0.0002464400000000, 0.0001306100000000 ] - [ -0.0004882600000000, -0.0000690100000000, 0.0001783000000000 ] - [ -0.0038975300000000, 0.0011326300000000, 0.0004763700000000 ] - [ -0.0034789500000000, 0.0006358900000000, 0.0001935800000000 ] - [ -0.0042086800000000, 0.0027878200000000, 0.0028922700000000 ] - [ -0.0026157300000000, 0.0001091500000000, 0.0012363400000000 ] - [ 0.0108620700000000, 0.0008383000000000, 0.0004977200000000 ] - [ 0.0016493000000000, 0.0005164700000000, 0.0003220700000000 ] - [ 0.0008295800000000, 0.0002304000000000, 0.0003201800000000 ] - [ 0.0005571100000000, 0.0003084500000000, 0.0002634100000000 ] - [ 0.0023028500000000, 0.0002798700000000, -0.0001569300000000 ] - [ 0.0023320000000000, -0.0000381700000000, -0.0005863900000000 ] - [ 0.0019584800000000, -0.0000383600000000, -0.0003445700000000 ] - [ 0.0017259300000000, 0.0000807300000000, -0.0003896100000000 ] - [ -0.0003882400000000, -0.0003482500000000, 0.0016078800000000 ] - [ 0.0001809100000000, 0.0015753900000000, 0.0010522400000000 ] - [ -0.0005821000000000, -0.0025859100000000, -0.0045390000000000 ] - [ -0.0005381500000000, 0.0018755300000000, -0.0032869000000000 ] - [ -0.0831986900000000, -0.0236293700000000, 0.0703302600000000 ] - [ -0.0001929500000000, -0.0000266400000000, -0.0008898900000000 ] - [ 0.0000316400000000, -0.0003239100000000, 0.0000739000000000 ] - [ 0.0001320600000000, -0.0000487100000000, -0.0003721400000000 ] - [ -0.0006278000000000, 0.0004988600000000, -0.0015956900000000 ] - [ -0.0005310500000000, -0.0004871200000000, -0.0018754100000000 ] - [ 0.0016136500000000, 0.0012496800000000, 0.0009587300000000 ] - [ 0.0005832700000000, -0.0019127900000000, 0.0006669600000000 ] - [ 0.0108051000000000, -0.0001333400000000, -0.0016815300000000 ] - [ 0.0016148400000000, -0.0000498600000000, -0.0012085600000000 ] - [ 0.0009023200000000, -0.0000147600000000, -0.0008625900000000 ] - [ 0.0007050600000000, 0.0001345600000000, -0.0007153400000000 ] - [ -0.0002929100000000, 0.0000935900000000, -0.0000508400000000 ] - [ -0.0004103900000000, -0.0002525900000000, -0.0000376000000000 ] - [ -0.0034019800000000, 0.0026446500000000, -0.0018227900000000 ] - [ -0.0409351400000000, 0.0180396300000000, -0.0031084300000000 ] - [ -0.0013079200000000, 0.0047620000000000, 0.0079846400000000 ] - [ -0.0012389000000000, -0.0013903400000000, 0.0010582600000000 ] - [ -0.0011756900000000, 0.0003294200000000, -0.0022829800000000 ] - [ -0.0012980200000000, 0.0000828200000000, -0.0007601000000000 ] - [ 0.0005794600000000, 0.0000984900000000, -0.0000030200000000 ] - [ 0.0005430600000000, 0.0001984200000000, -0.0000275300000000 ] - [ 0.0037087400000000, -0.0003153300000000, -0.0009728400000000 ] - [ 0.0015224500000000, 0.0007451400000000, -0.0002319900000000 ] - [ 0.0004352400000000, 0.0000330800000000, 0.0006124900000000 ] - [ 0.0001256300000000, 0.0000306400000000, 0.0003499400000000 ] - [ 0.0046072200000000, 0.0004649800000000, -0.0006997400000000 ] - [ 0.0003341900000000, -0.0000730700000000, -0.0000388100000000 ] - [ 0.0010690300000000, -0.0080915800000000, 0.0082380300000000 ] - [ 0.0001740200000000, 0.0032392100000000, 0.0016317300000000 ] - [ -0.0005487900000000, -0.0001153600000000, -0.0002999200000000 ] - [ -0.0000710800000000, 0.0005169600000000, -0.0005160700000000 ] - [ -0.0011759300000000, -0.0000876200000000, -0.0004169500000000 ] - [ -0.0008479300000000, -0.0001016900000000, 0.0002234700000000 ] - [ -0.0603088700000000, -0.0276693400000000, -0.0528190900000000 ] - [ -0.0007378300000000, -0.0004976600000000, -0.0002035500000000 ] - [ 0.0017812100000000, 0.0015477100000000, -0.0008335600000000 ] - [ 0.0035931800000000, -0.0038725900000000, -0.0027761800000000 ] - [ 0.0007873200000000, 0.0002384400000000, 0.0008536600000000 ] - [ 0.0008635800000000, -0.0002786400000000, 0.0005970700000000 ] - [ 0.0025547700000000, 0.0019233200000000, -0.0024692400000000 ] - [ 0.0004748400000000, -0.0007820600000000, -0.0009398600000000 ] - [ 0.0011216600000000, 0.0001961000000000, 0.0009452400000000 ] - [ 0.0004429400000000, -0.0003378300000000, 0.0003030700000000 ] - [ 0.0046506900000000, 0.0000088700000000, 0.0012282000000000 ] - [ 0.0010462600000000, -0.0003330500000000, 0.0002045700000000 ] - [ 0.0023057700000000, 0.0003842100000000, -0.0011017000000000 ] - [ 0.0006070800000000, -0.0005424400000000, -0.0001651400000000 ] - [ 0.0031779500000000, -0.0037919800000000, 0.0012549900000000 ] - [ 0.0020726800000000, 0.0036819900000000, 0.0017530000000000 ] - [ -0.0001149800000000, -0.0004871200000000, -0.0005159400000000 ] - [ -0.0000116700000000, -0.0001953700000000, -0.0002096200000000 ] - [ -0.0000036700000000, -0.0002276100000000, 0.0008435700000000 ] - [ 0.0002424500000000, -0.0003316500000000, 0.0002407200000000 ] - [ -0.0082820300000000, -0.0001627400000000, -0.0067115900000000 ] - [ -0.0001105100000000, -0.0005130000000000, 0.0001110800000000 ] - [ -0.0020875200000000, 0.0012959800000000, -0.0002571000000000 ] - [ -0.0022802000000000, -0.0007789700000000, -0.0004841100000000 ] - [ -0.0005066800000000, 0.0003452000000000, 0.0000784700000000 ] - [ -0.0005381400000000, 0.0002803400000000, 0.0001300400000000 ] - [ -0.0002547600000000, 0.0085180700000000, 0.0014759100000000 ] - [ -0.0025945400000000, -0.0120892500000000, 0.0010593900000000 ] - [ 0.0000024700000000, 0.0003173600000000, -0.0002279800000000 ] - [ -0.0000194300000000, 0.0002423700000000, -0.0002053200000000 ] - [ -0.0017510200000000, 0.0002873000000000, -0.0006507400000000 ] - [ -0.0005288600000000, 0.0003032900000000, -0.0000674000000000 ] - [ -0.0006646100000000, 0.0003825300000000, 0.0005130400000000 ] - [ -0.0001748600000000, 0.0002244500000000, 0.0002292000000000 ] - [ -0.0025523200000000, -0.0019418700000000, -0.0000792100000000 ] - [ -0.0022652700000000, 0.0015311100000000, -0.0002779800000000 ] - [ -0.0004418000000000, -0.0003356500000000, 0.0000424200000000 ] - [ -0.0004314000000000, -0.0002449300000000, 0.0000704400000000 ] - [ 0.0002536600000000, 0.0005263700000000, -0.0011227400000000 ] - [ 0.0002441900000000, 0.0002822000000000, -0.0003939000000000 ] - [ -0.0053217200000000, 0.0018026500000000, 0.0090387800000000 ] - [ 0.0005681100000000, 0.0002394600000000, 0.0002368200000000 ] - [ 0.4283315200000000, -0.0040386500000000, 0.0068866700000000 ] - [ 0.0026127200000000, -0.0004773700000000, 0.0010468300000000 ] - [ 0.0015917000000000, 0.0007126600000000, 0.0002890900000000 ] - [ 0.0008701700000000, 0.0001494500000000, 0.0002648100000000 ] - [ -0.0128270700000000, -0.0000184900000000, 0.0033613000000000 ] - [ -0.0019913300000000, -0.0006950200000000, 0.0008822200000000 ] - [ -0.0009583800000000, -0.0001546700000000, 0.0002555500000000 ] - [ -0.0005992600000000, -0.0003494800000000, 0.0003107800000000 ] - [ 0.0052681600000000, 0.0023043700000000, -0.0061006200000000 ] - [ 0.0032144600000000, -0.0062694400000000, -0.0025984500000000 ] - [ 0.0052719100000000, 0.0001714400000000, 0.0032199200000000 ] - [ 0.0032175000000000, -0.0014461900000000, 0.0031214600000000 ] - [ -0.0026249200000000, -0.0023445200000000, 0.0025323900000000 ] - [ -0.0027865900000000, 0.0017335100000000, 0.0042377700000000 ] - [ -0.0027870200000000, -0.0002231100000000, -0.0013498400000000 ] - [ -0.0026267800000000, 0.0006511500000000, -0.0011307600000000 ] - [ 0.0007708600000000, -0.0007708000000000, 0.0002178400000000 ] - [ 0.0009132800000000, -0.0001211300000000, 0.0000176300000000 ] - [ 0.0008100300000000, -0.0100303900000000, -0.0027853600000000 ] - [ 0.0000854100000000, 0.0037587500000000, -0.0021784600000000 ] - [ -0.0188047100000000, 0.0046405000000000, -0.0214532700000000 ] - [ 0.0002644700000000, -0.0003751200000000, 0.0011499500000000 ] - [ 0.0001024900000000, 0.0007739700000000, 0.0007082800000000 ] - [ 0.0001269800000000, 0.0001102100000000, 0.0002042500000000 ] - [ -0.0014433800000000, 0.0004648100000000, -0.0001687200000000 ] - [ -0.0015598300000000, 0.0001846800000000, -0.0001216600000000 ] - [ -0.0020137200000000, 0.0012317000000000, 0.0011463300000000 ] - [ -0.0022217000000000, -0.0009696700000000, 0.0011195100000000 ] - [ -0.0169960800000000, 0.0009406200000000, 0.0088490800000000 ] - [ -0.0001785400000000, -0.0008573300000000, -0.0003666800000000 ] - [ -0.0000568800000000, -0.0000943900000000, -0.0007650200000000 ] - [ 0.0001594300000000, -0.0005509200000000, -0.0003523200000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0373233300000000, 0.0466244800000000, -0.0037765200000000 ] - [ -0.0006621700000000, -0.0049328800000000, -0.0008091900000000 ] - [ 0.0001932200000000, 0.0002210800000000, 0.0002598400000000 ] - [ 0.0000999300000000, -0.0006647400000000, 0.0003125900000000 ] - [ 0.0002652400000000, -0.0009279200000000, 0.0013241100000000 ] - [ -0.0004873400000000, 0.0010853000000000, -0.0019797500000000 ] - [ 0.0019488900000000, -0.0022989100000000, -0.0024821900000000 ] - [ -0.0044386500000000, 0.0002080700000000, 0.0081185200000000 ] - [ -0.0020583700000000, 0.0020132100000000, -0.0008459600000000 ] - [ 0.0005847900000000, -0.0009923100000000, -0.0002340800000000 ] - [ -0.0000152900000000, 0.0005892200000000, 0.0001762100000000 ] - [ 0.0000939200000000, -0.0001426900000000, 0.0003386400000000 ] - [ -0.0004760500000000, -0.0008027400000000, 0.0004006000000000 ] - [ 0.0002843900000000, 0.0000348300000000, -0.0001154500000000 ] - [ -0.0006299700000000, -0.0005700100000000, -0.0003928200000000 ] - [ 0.0016712800000000, 0.0000663700000000, 0.0010043900000000 ] - [ -0.0001525500000000, -0.0002846000000000, -0.0000324000000000 ] - [ -0.0007262700000000, 0.0007965100000000, -0.0011873400000000 ] - [ 0.0009487300000000, -0.0011865300000000, -0.0016754800000000 ] - [ -0.0037994500000000, 0.0005954600000000, 0.0006892400000000 ] - [ 0.0220279800000000, 0.0511791500000000, -0.0395259200000000 ] - [ 0.0010411000000000, -0.0052181200000000, -0.0017966000000000 ] - [ 0.0004484700000000, 0.0006924100000000, -0.0012324400000000 ] - [ 0.0004080300000000, -0.0009091900000000, -0.0001209700000000 ] - [ -0.0003771000000000, -0.0005442100000000, -0.0001812000000000 ] - [ -0.0003625900000000, 0.0001325600000000, -0.0009927200000000 ] - [ -0.0027489500000000, -0.0019736600000000, -0.0026881300000000 ] - [ 0.0076757100000000, -0.0003779200000000, 0.0066398600000000 ] - [ 0.0024013600000000, 0.0002793200000000, -0.0006607700000000 ] - [ 0.0002630400000000, -0.0005786600000000, -0.0009907100000000 ] - [ 0.0003163700000000, 0.0005373100000000, -0.0004998900000000 ] - [ 0.0003586500000000, -0.0003242900000000, -0.0005032100000000 ] - [ 0.0001363800000000, -0.0008492800000000, 0.0001094200000000 ] - [ 0.0001712300000000, 0.0007475100000000, -0.0001080300000000 ] - [ 0.0002405600000000, -0.0118833200000000, -0.0002113900000000 ] - [ -0.0150170100000000, 0.2057175800000000, -0.0180649100000000 ] - [ -0.0002148400000000, 0.0030921200000000, 0.0018064000000000 ] - [ 0.0000080700000000, -0.0017455500000000, -0.0006313500000000 ] - [ -0.0004698200000000, 0.0034761000000000, 0.0000241900000000 ] - [ 0.0002255500000000, -0.0021869200000000, -0.0004982400000000 ] - [ 0.0001089200000000, 0.0002391400000000, -0.0000422700000000 ] - [ 0.0000697500000000, -0.0000529300000000, 0.0000332600000000 ] - [ 0.0000786400000000, -0.0003142800000000, -0.0005682100000000 ] - [ 0.0001235200000000, -0.0002537100000000, -0.0006316700000000 ] - [ -0.0004710000000000, 0.0004869300000000, 0.0002588300000000 ] - [ -0.0003227000000000, -0.0003136500000000, 0.0004234500000000 ] - [ -0.0004472800000000, 0.0017116000000000, -0.0014604200000000 ] - [ -0.0002766600000000, -0.0010871500000000, 0.0004718000000000 ] - [ 0.0013877500000000, -0.0013414900000000, 0.0016600500000000 ] - [ -0.0014289100000000, 0.0004281900000000, -0.0023779800000000 ] - [ 0.0010602600000000, 0.0003087800000000, -0.0007227500000000 ] - [ -0.0011875000000000, -0.0001921900000000, 0.0018631600000000 ] - [ -0.0002484100000000, 0.0002962600000000, 0.0008306500000000 ] - [ -0.0003895700000000, -0.0005694500000000, 0.0000238700000000 ] - [ 0.0301324100000000, 0.0782562300000000, 0.0716573700000000 ] - [ -0.0008670400000000, -0.0110087400000000, -0.0007584400000000 ] - [ -0.0000272300000000, -0.0019097700000000, 0.0004160300000000 ] - [ 0.0011249000000000, 0.0037515300000000, -0.0016324300000000 ] - [ 0.0003608400000000, -0.0010513400000000, -0.0009388100000000 ] - [ 0.0005848800000000, 0.0009043500000000, 0.0022720200000000 ] - [ -0.0015588600000000, -0.0010981400000000, 0.0011652400000000 ] - [ 0.0002253800000000, -0.0000964900000000, -0.0003925300000000 ] - [ -0.0012246900000000, 0.0005902200000000, -0.0016641800000000 ] - [ 0.0004692000000000, -0.0020140700000000, 0.0013576500000000 ] - [ -0.0002527100000000, -0.0016386700000000, -0.0015572500000000 ] - [ 0.0003168600000000, 0.0005747500000000, 0.0006290600000000 ] - [ -0.0005542700000000, -0.0034338800000000, 0.0019915800000000 ] - [ 0.0004394400000000, 0.0017937000000000, -0.0008187600000000 ] - [ 0.0018893500000000, 0.0068255400000000, -0.0058345700000000 ] - [ -0.0034098500000000, 0.0045316500000000, 0.0098570100000000 ] - [ -0.0001371400000000, -0.0000229800000000, 0.0007138100000000 ] - [ -0.0005470700000000, -0.0005081000000000, -0.0011127900000000 ] - [ 0.0003594100000000, -0.0006909500000000, -0.0003937600000000 ] - [ 0.0002164200000000, -0.0000055500000000, -0.0000120500000000 ] - [ 0.0008472200000000, -0.0056274600000000, -0.0004157900000000 ] - [ -0.0004488200000000, 0.0018022800000000, -0.0001269800000000 ] - [ -0.0004306900000000, 0.0009614300000000, 0.0000656200000000 ] - [ -0.0000883900000000, -0.0005150900000000, 0.0001078100000000 ] - [ -0.0002394200000000, 0.0004921700000000, 0.0002141200000000 ] - [ -0.0001798400000000, 0.0001127900000000, -0.0003701500000000 ] - [ -0.0045903900000000, 0.0053247000000000, -0.0001045300000000 ] - [ 0.0113326100000000, 0.0045721800000000, 0.0011411500000000 ] - [ -0.0002759900000000, 0.0004139400000000, 0.0000289800000000 ] - [ -0.0002010700000000, 0.0001500800000000, -0.0002702200000000 ] - [ 0.0002892800000000, -0.0000800700000000, -0.0003441000000000 ] - [ 0.0003027400000000, 0.0006301900000000, 0.0001952800000000 ] - [ 0.0003402400000000, -0.0004496700000000, 0.0002314400000000 ] - [ 0.0001618100000000, 0.0010297900000000, 0.0000221800000000 ] - [ 0.0013781200000000, 0.0012378800000000, -0.0001838100000000 ] - [ -0.0050649000000000, -0.0002119000000000, 0.0011461700000000 ] - [ -0.0001775000000000, -0.0001635700000000, 0.0000072500000000 ] - [ -0.0003044700000000, -0.0003963000000000, -0.0001951500000000 ] - [ 0.0001579500000000, 0.0000961800000000, -0.0002757500000000 ] - [ 0.0002936400000000, 0.0005929000000000, 0.0000481400000000 ] - [ -0.0018110500000000, -0.0021235500000000, 0.0016210300000000 ] - [ 0.0010489600000000, 0.0018161800000000, -0.0002793100000000 ] - [ -0.0001215300000000, -0.4086033800000000, -0.0075972000000000 ] - [ 0.0008618200000000, 0.0146758600000000, 0.0032095100000000 ] - [ -0.0003196600000000, -0.0009894200000000, 0.0002780100000000 ] - [ 0.0002453500000000, 0.0013077000000000, 0.0001760200000000 ] - [ 0.0003647800000000, -0.0001094300000000, 0.0023773800000000 ] - [ -0.0002874500000000, 0.0008612900000000, 0.0004058000000000 ] - [ 0.0002380100000000, -0.0006080600000000, 0.0003307600000000 ] - [ 0.0000513400000000, 0.0000657300000000, 0.0001043300000000 ] - [ -0.0005667000000000, 0.0021646300000000, -0.0012588700000000 ] - [ 0.0010516000000000, -0.0039162700000000, 0.0030549000000000 ] - [ -0.0027008000000000, 0.0021686600000000, 0.0024946600000000 ] - [ 0.0058638600000000, -0.0039254600000000, -0.0028537500000000 ] - [ 0.0002663400000000, 0.0018409000000000, -0.0000778200000000 ] - [ -0.0006164000000000, 0.0005471000000000, 0.0010716500000000 ] - [ 0.0013566800000000, 0.0005397000000000, 0.0031831000000000 ] - [ -0.0027381400000000, 0.0018512800000000, -0.0050141900000000 ] - [ -0.0000171900000000, -0.0001440200000000, -0.0007583300000000 ] - [ -0.0005830900000000, -0.0003933000000000, 0.0006155400000000 ] - [ 0.0030812500000000, 0.0143158300000000, 0.0090072100000000 ] - [ -0.0082366000000000, 0.0171277900000000, -0.0226651200000000 ] - [ -0.0039787400000000, 0.0007684300000000, -0.0046595700000000 ] - [ 0.0010732800000000, 0.0019301900000000, 0.0013652700000000 ] - [ 0.0000891600000000, -0.0006111900000000, -0.0001447000000000 ] - [ 0.0002454100000000, 0.0016001700000000, -0.0001286300000000 ] - [ -0.0002097800000000, 0.0006982400000000, -0.0003968600000000 ] - [ -0.0000496100000000, -0.0000700600000000, 0.0001225500000000 ] - [ -0.0006046100000000, 0.0014644500000000, -0.0000304300000000 ] - [ 0.0007351500000000, -0.0013596400000000, 0.0012704000000000 ] - [ 0.0062783200000000, -0.0051918500000000, -0.0005156100000000 ] - [ -0.0010403800000000, 0.0015567200000000, 0.0010852900000000 ] - [ 0.0003117000000000, -0.0020130900000000, 0.0004850800000000 ] - [ 0.0001664400000000, 0.0009959100000000, -0.0004720600000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0377997600000000, -0.0475838500000000, 0.0039695400000000 ] - [ 0.0007090600000000, 0.0045326400000000, 0.0009183800000000 ] - [ -0.0001529200000000, -0.0006100800000000, -0.0001553400000000 ] - [ -0.0000738900000000, 0.0002790900000000, -0.0002006300000000 ] - [ -0.0002943500000000, 0.0013190200000000, -0.0012075600000000 ] - [ 0.0004509700000000, -0.0007054000000000, 0.0020918300000000 ] - [ -0.0019813200000000, 0.0026979100000000, 0.0025806800000000 ] - [ 0.0044208200000000, 0.0001667200000000, -0.0080285600000000 ] - [ 0.0021177100000000, -0.0016214400000000, 0.0009549600000000 ] - [ -0.0005656900000000, 0.0013763200000000, 0.0003308600000000 ] - [ 0.0000412000000000, -0.0002040300000000, -0.0000655100000000 ] - [ -0.0000715800000000, 0.0005273600000000, -0.0002349700000000 ] - [ 0.0004401700000000, 0.0004209100000000, -0.0002954500000000 ] - [ -0.0003163600000000, -0.0004246600000000, 0.0002214900000000 ] - [ 0.0005904600000000, 0.0001847600000000, 0.0004941200000000 ] - [ -0.0016971300000000, -0.0004544500000000, -0.0008998000000000 ] - [ -0.0007504500000000, 0.0004669800000000, -0.0014546600000000 ] - [ -0.0001793600000000, -0.0006250300000000, -0.0003091800000000 ] - [ -0.0018481000000000, 0.0013732100000000, 0.0001815800000000 ] - [ 0.0028978500000000, -0.0004206100000000, -0.0021862600000000 ] - [ -0.0211114400000000, -0.0519304400000000, 0.0380751600000000 ] - [ -0.0001319500000000, 0.0050285700000000, 0.0002989700000000 ] - [ 0.0004562600000000, -0.0008709500000000, -0.0002568000000000 ] - [ 0.0005044400000000, 0.0007326400000000, -0.0013796000000000 ] - [ -0.0005325000000000, 0.0003694000000000, -0.0013137600000000 ] - [ -0.0005492800000000, -0.0003147700000000, -0.0005055300000000 ] - [ 0.0018341900000000, 0.0018057400000000, 0.0011813500000000 ] - [ -0.0086011200000000, 0.0001937800000000, -0.0081591900000000 ] - [ -0.0015124300000000, -0.0001016400000000, -0.0008442200000000 ] - [ 0.0006489700000000, 0.0007578500000000, -0.0005021200000000 ] - [ 0.0005950700000000, -0.0003605800000000, -0.0009993900000000 ] - [ 0.0005490300000000, 0.0005081800000000, -0.0009774400000000 ] - [ 0.0000450300000000, 0.0007299700000000, -0.0005378700000000 ] - [ 0.0000115300000000, -0.0008738600000000, -0.0003173200000000 ] - [ -0.0000662300000000, 0.0116584900000000, -0.0002455800000000 ] - [ 0.0168722300000000, -0.2208061600000000, 0.0197636300000000 ] - [ 0.0000280700000000, -0.0029980200000000, -0.0022495000000000 ] - [ -0.0001871600000000, 0.0018653000000000, 0.0002071100000000 ] - [ 0.0002822900000000, -0.0033614900000000, -0.0004436700000000 ] - [ -0.0004058800000000, 0.0022974800000000, 0.0000691700000000 ] - [ 0.0000753500000000, -0.0001254600000000, -0.0003817700000000 ] - [ 0.0001139000000000, 0.0001770500000000, -0.0004626800000000 ] - [ 0.0001062000000000, 0.0004429500000000, 0.0001453800000000 ] - [ 0.0000617400000000, 0.0003803500000000, 0.0002001300000000 ] - [ -0.0003588000000000, -0.0002242300000000, -0.0000771100000000 ] - [ -0.0005045700000000, 0.0005767900000000, -0.0002369400000000 ] - [ -0.0003868400000000, -0.0014527300000000, 0.0016476400000000 ] - [ -0.0005493200000000, 0.0013481700000000, -0.0002848400000000 ] - [ -0.0005478600000000, 0.0016193800000000, -0.0014738200000000 ] - [ 0.0022614100000000, -0.0001760400000000, 0.0025945200000000 ] - [ -0.0002304200000000, -0.0000447700000000, 0.0009101900000000 ] - [ 0.0020145000000000, 0.0004487500000000, -0.0016673300000000 ] - [ -0.0005787700000000, -0.0005560000000000, -0.0006411000000000 ] - [ -0.0004459100000000, 0.0003059900000000, 0.0001530900000000 ] - [ -0.0300720000000000, -0.0784493700000000, -0.0693018600000000 ] - [ 0.0000408200000000, 0.0106803600000000, 0.0009545800000000 ] - [ 0.0008403500000000, 0.0016668500000000, -0.0002091200000000 ] - [ -0.0002984100000000, -0.0040343900000000, 0.0018272500000000 ] - [ 0.0004636100000000, 0.0007963000000000, 0.0011287500000000 ] - [ 0.0002448400000000, -0.0011710300000000, -0.0020885100000000 ] - [ 0.0013939400000000, 0.0009882200000000, -0.0016139100000000 ] - [ -0.0004129100000000, -0.0000169200000000, -0.0000172700000000 ] - [ 0.0010524900000000, -0.0006975000000000, 0.0012393800000000 ] - [ -0.0006550900000000, 0.0018915500000000, -0.0017812100000000 ] - [ 0.0007291900000000, 0.0010503400000000, 0.0016943400000000 ] - [ 0.0001626600000000, -0.0011566600000000, -0.0005046900000000 ] - [ 0.0010353800000000, 0.0028485000000000, -0.0018626900000000 ] - [ 0.0000397100000000, -0.0023761600000000, 0.0009568400000000 ] - [ -0.0023517100000000, -0.0073904500000000, 0.0058250100000000 ] - [ 0.0029460100000000, -0.0052267600000000, -0.0098493900000000 ] - [ -0.0003585400000000, -0.0006139700000000, -0.0006278700000000 ] - [ 0.0000507600000000, -0.0001231800000000, 0.0012007000000000 ] - [ 0.0001365100000000, 0.0000571700000000, 0.0004826600000000 ] - [ 0.0002805200000000, -0.0006285400000000, 0.0000972500000000 ] - [ -0.0003656700000000, 0.0049938900000000, 0.0004859900000000 ] - [ 0.0009526200000000, -0.0024336700000000, 0.0002177000000000 ] - [ -0.0000664800000000, -0.0003338600000000, 0.0000214200000000 ] - [ -0.0004089300000000, 0.0011547200000000, -0.0000210800000000 ] - [ -0.0002581800000000, 0.0001397500000000, -0.0001269900000000 ] - [ -0.0003164400000000, 0.0005219700000000, 0.0004563300000000 ] - [ 0.0040416300000000, -0.0047016400000000, 0.0002376000000000 ] - [ -0.0119257100000000, -0.0040550400000000, -0.0010028000000000 ] - [ -0.0002043000000000, 0.0001666400000000, 0.0001022500000000 ] - [ -0.0002793000000000, 0.0004320900000000, 0.0004009000000000 ] - [ 0.0001898700000000, 0.0006601400000000, 0.0004789200000000 ] - [ 0.0001772400000000, -0.0000501200000000, -0.0000647500000000 ] - [ 0.0001400700000000, 0.0010304500000000, -0.0001017400000000 ] - [ 0.0003169300000000, -0.0004504700000000, 0.0001117000000000 ] - [ -0.0018450500000000, -0.0018260000000000, 0.0003169700000000 ] - [ 0.0045960100000000, -0.0003664800000000, -0.0010141700000000 ] - [ -0.0003004500000000, -0.0004185900000000, 0.0001243000000000 ] - [ -0.0001738700000000, -0.0001828400000000, 0.0003262500000000 ] - [ 0.0003386300000000, 0.0005342100000000, 0.0003640800000000 ] - [ 0.0002010600000000, 0.0000383000000000, 0.0000377100000000 ] - [ 0.0023195200000000, 0.0027414800000000, -0.0015338000000000 ] - [ -0.0005567000000000, -0.0011835300000000, 0.0003706500000000 ] - [ -0.0026317900000000, 0.4253888500000000, 0.0043548600000000 ] - [ -0.0006099500000000, -0.0140660000000000, -0.0020157900000000 ] - [ 0.0005815100000000, 0.0015073200000000, 0.0009146800000000 ] - [ 0.0000207900000000, -0.0007936100000000, 0.0010232900000000 ] - [ -0.0000978600000000, -0.0004143800000000, -0.0011861300000000 ] - [ 0.0005594300000000, -0.0013738100000000, 0.0007945800000000 ] - [ 0.0000307100000000, 0.0000975400000000, 0.0008687300000000 ] - [ 0.0002193100000000, -0.0005811000000000, 0.0010861800000000 ] - [ 0.0002938800000000, -0.0026806000000000, 0.0024504300000000 ] - [ -0.0013161800000000, 0.0034395000000000, -0.0018690800000000 ] - [ 0.0024247700000000, -0.0026786000000000, -0.0012920400000000 ] - [ -0.0061435100000000, 0.0034340300000000, 0.0040511100000000 ] - [ -0.0005214500000000, -0.0013501100000000, 0.0012630600000000 ] - [ 0.0003549000000000, -0.0000339100000000, 0.0001227600000000 ] - [ -0.0016129900000000, -0.0000427500000000, -0.0019760800000000 ] - [ 0.0024812800000000, -0.0013393500000000, 0.0062309600000000 ] - [ -0.0002751800000000, -0.0005300900000000, 0.0009679500000000 ] - [ 0.0002905200000000, -0.0002702900000000, -0.0004075800000000 ] - [ -0.0033267900000000, -0.0149076100000000, -0.0086497800000000 ] - [ 0.0079843600000000, -0.0179321300000000, 0.0229678400000000 ] - [ 0.0042838400000000, -0.0001319700000000, 0.0048825100000000 ] - [ -0.0007842200000000, -0.0012628400000000, -0.0011620900000000 ] - [ 0.0002081100000000, 0.0012759400000000, 0.0003542600000000 ] - [ 0.0000544900000000, -0.0009311300000000, 0.0003433100000000 ] - [ -0.0000913000000000, -0.0000314500000000, 0.0006086300000000 ] - [ -0.0002493600000000, 0.0007401400000000, 0.0000883100000000 ] - [ 0.0003013200000000, -0.0008013100000000, 0.0002394600000000 ] - [ -0.0010379800000000, 0.0020358700000000, -0.0010614000000000 ] - [ -0.0060016400000000, 0.0045289300000000, 0.0007442900000000 ] - [ 0.0013527400000000, -0.0022285500000000, -0.0008773200000000 ] - [ -0.0000134200000000, 0.0013489600000000, -0.0002777900000000 ] - [ 0.0001344200000000, -0.0016662900000000, 0.0006859000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0225588500000000, -0.0040836500000000, 0.0433139700000000 ] - [ 0.0016893200000000, -0.0009016600000000, 0.0018731200000000 ] - [ -0.0005964200000000, -0.0000203900000000, -0.0020341300000000 ] - [ -0.0004845600000000, -0.0000661800000000, -0.0013817600000000 ] - [ -0.0016632500000000, 0.0026170800000000, -0.0023593400000000 ] - [ -0.0010046900000000, -0.0021407700000000, -0.0018385000000000 ] - [ 0.0050347800000000, -0.0047215200000000, -0.0051718200000000 ] - [ 0.0013036100000000, 0.0022230100000000, -0.0004414600000000 ] - [ 0.0064013800000000, 0.0007481700000000, 0.0068983000000000 ] - [ 0.0001866100000000, 0.0001973400000000, 0.0019214900000000 ] - [ -0.0005697600000000, 0.0001239400000000, -0.0019296200000000 ] - [ -0.0004529600000000, -0.0000522500000000, -0.0014021500000000 ] - [ 0.0017513400000000, 0.0012261400000000, -0.0008630000000000 ] - [ 0.0015457300000000, -0.0006141100000000, -0.0013759600000000 ] - [ -0.0021249600000000, -0.0004648300000000, -0.0000954600000000 ] - [ -0.0009990600000000, -0.0002600600000000, 0.0001888300000000 ] - [ -0.0012713000000000, 0.0003237500000000, -0.0020317400000000 ] - [ -0.0012892500000000, -0.0006612800000000, -0.0022161100000000 ] - [ 0.0022474600000000, -0.0002235300000000, 0.0007329600000000 ] - [ 0.0013004000000000, 0.0005950400000000, 0.0003380600000000 ] - [ -0.0675556200000000, -0.0391288700000000, 0.1569920600000000 ] - [ -0.0011286900000000, -0.0008777800000000, 0.0025814000000000 ] - [ 0.0008590500000000, 0.0004109100000000, -0.0043944700000000 ] - [ 0.0008304300000000, 0.0000088400000000, -0.0026726400000000 ] - [ -0.0008353800000000, 0.0011542500000000, -0.0027549300000000 ] - [ -0.0005188200000000, -0.0007336900000000, -0.0029169300000000 ] - [ -0.0067266400000000, -0.0041622500000000, -0.0038426500000000 ] - [ -0.0024914100000000, 0.0021674200000000, -0.0011880800000000 ] - [ 0.0008338000000000, 0.0003292200000000, 0.0007035800000000 ] - [ 0.0002392700000000, 0.0002134600000000, 0.0006718000000000 ] - [ 0.0012235300000000, -0.0000130000000000, -0.0025743600000000 ] - [ 0.0010189400000000, -0.0001673100000000, -0.0022034900000000 ] - [ -0.0001920300000000, 0.0005086400000000, -0.0022761400000000 ] - [ -0.0001349100000000, 0.0005098000000000, -0.0022957300000000 ] - [ 0.0014927400000000, -0.0062353900000000, 0.0070540100000000 ] - [ 0.0027422000000000, -0.0226660500000000, 0.0432294600000000 ] - [ -0.0028018300000000, -0.0012926700000000, -0.0010766600000000 ] - [ -0.0006271100000000, 0.0009963500000000, 0.0002188500000000 ] - [ 0.0025822400000000, 0.0011329800000000, -0.0025178400000000 ] - [ 0.0014984800000000, -0.0014868700000000, -0.0009656600000000 ] - [ -0.0000151000000000, -0.0003161400000000, -0.0017658800000000 ] - [ -0.0000555700000000, -0.0004106000000000, -0.0016289100000000 ] - [ 0.0007111400000000, 0.0018060300000000, 0.0018247300000000 ] - [ 0.0004168500000000, -0.0000981800000000, 0.0012265400000000 ] - [ -0.0006843400000000, 0.0005644300000000, -0.0018755200000000 ] - [ -0.0006205500000000, 0.0005756300000000, -0.0013744000000000 ] - [ 0.0007382400000000, -0.0005522200000000, 0.0030328900000000 ] - [ -0.0000000500000000, -0.0004832200000000, 0.0017105800000000 ] - [ -0.0006876800000000, 0.0007875500000000, 0.0005757100000000 ] - [ -0.0001833900000000, -0.0015656500000000, 0.0013615500000000 ] - [ 0.0020089900000000, 0.0004804600000000, -0.0017336100000000 ] - [ 0.0012030600000000, 0.0010467700000000, -0.0013905300000000 ] - [ -0.0009541100000000, -0.0005711100000000, -0.0035806500000000 ] - [ -0.0007826700000000, -0.0008042000000000, -0.0017722500000000 ] - [ 0.0568173300000000, 0.0713959000000000, 0.1743539300000000 ] - [ 0.0000377200000000, -0.0005120200000000, 0.0017110200000000 ] - [ 0.0016324200000000, 0.0033563300000000, 0.0005042000000000 ] - [ 0.0048925100000000, -0.0069290700000000, -0.0027473400000000 ] - [ 0.0000975400000000, -0.0011225700000000, -0.0023620000000000 ] - [ -0.0000185000000000, 0.0001000900000000, -0.0012749500000000 ] - [ 0.0044805900000000, 0.0036864000000000, -0.0049880900000000 ] - [ 0.0000372200000000, -0.0016654100000000, -0.0007295900000000 ] - [ -0.0022916000000000, -0.0000459200000000, -0.0029413000000000 ] - [ -0.0004953400000000, 0.0002161300000000, -0.0011473700000000 ] - [ 0.0021189700000000, -0.0006916100000000, 0.0093398500000000 ] - [ 0.0002743200000000, -0.0003553700000000, -0.0001290000000000 ] - [ -0.0007227900000000, -0.0010113600000000, 0.0092878400000000 ] - [ 0.0002619400000000, 0.0003065000000000, 0.0005615100000000 ] - [ -0.0004927000000000, -0.0085107900000000, -0.0003850200000000 ] - [ -0.0009070000000000, 0.0090937100000000, 0.0001486600000000 ] - [ -0.0000590300000000, 0.0000452000000000, 0.0020538000000000 ] - [ -0.0001471600000000, -0.0005901500000000, 0.0012801600000000 ] - [ -0.0000529200000000, -0.0001291300000000, 0.0020846300000000 ] - [ 0.0002221000000000, -0.0003997800000000, 0.0008614600000000 ] - [ 0.0087996300000000, -0.0016461500000000, -0.0003675300000000 ] - [ 0.0008210800000000, 0.0003556800000000, -0.0007229600000000 ] - [ -0.0003616000000000, -0.0000811900000000, -0.0006014100000000 ] - [ -0.0005349300000000, 0.0007905900000000, -0.0005664100000000 ] - [ -0.0003280700000000, 0.0003985400000000, 0.0008130900000000 ] - [ -0.0004279700000000, 0.0002093400000000, 0.0006962400000000 ] - [ -0.0013958200000000, -0.0004646000000000, -0.0031101800000000 ] - [ -0.0011121300000000, 0.0011179100000000, -0.0032444700000000 ] - [ -0.0001943800000000, 0.0003249100000000, 0.0013026400000000 ] - [ -0.0002123700000000, 0.0002941000000000, 0.0011972500000000 ] - [ -0.0005826300000000, 0.0003821700000000, 0.0005648900000000 ] - [ -0.0000488100000000, 0.0002768100000000, 0.0001033600000000 ] - [ 0.0006165600000000, 0.0000437400000000, -0.0001163000000000 ] - [ 0.0003796600000000, 0.0004922600000000, 0.0001296200000000 ] - [ 0.0003596600000000, -0.0009928300000000, -0.0033295500000000 ] - [ 0.0001916800000000, 0.0005599300000000, -0.0024723900000000 ] - [ -0.0002436800000000, -0.0003201500000000, 0.0013969500000000 ] - [ -0.0002449700000000, -0.0003159100000000, 0.0011928500000000 ] - [ 0.0005056100000000, 0.0001941100000000, 0.0012545600000000 ] - [ 0.0003104800000000, 0.0004171200000000, 0.0006905200000000 ] - [ -0.0072695700000000, 0.0008474500000000, -0.0003515600000000 ] - [ -0.0001861300000000, 0.0004010200000000, -0.0005495400000000 ] - [ -0.0095516100000000, -0.0104673600000000, -0.4387128800000000 ] - [ -0.0003098000000000, 0.0028791900000000, -0.0026759600000000 ] - [ 0.0004392400000000, -0.0000566000000000, 0.0054425200000000 ] - [ 0.0004826800000000, -0.0001626000000000, 0.0035497000000000 ] - [ -0.0026205800000000, -0.0020406100000000, -0.0021942300000000 ] - [ -0.0001533600000000, -0.0000741300000000, -0.0017229400000000 ] - [ 0.0004860200000000, 0.0000136500000000, 0.0035464500000000 ] - [ 0.0004238800000000, 0.0002235500000000, 0.0028809300000000 ] - [ 0.0024775300000000, -0.0021530800000000, 0.0016053600000000 ] - [ 0.0023854900000000, 0.0031811500000000, 0.0015657600000000 ] - [ -0.0068335200000000, 0.0016007600000000, 0.0015962200000000 ] - [ -0.0033378800000000, -0.0027345900000000, 0.0015547000000000 ] - [ -0.0018746300000000, -0.0053674700000000, 0.0027488000000000 ] - [ -0.0020819800000000, 0.0028272700000000, 0.0053203000000000 ] - [ 0.0035092900000000, 0.0007418500000000, 0.0053078200000000 ] - [ 0.0017993500000000, -0.0004147200000000, 0.0027488000000000 ] - [ -0.0000033700000000, -0.0008811400000000, 0.0029321000000000 ] - [ -0.0000392400000000, 0.0002310400000000, 0.0026351400000000 ] - [ 0.0016771200000000, 0.0225233300000000, 0.0047606900000000 ] - [ 0.0006751000000000, -0.0090359300000000, 0.0012546500000000 ] - [ 0.0071364700000000, -0.0007923900000000, 0.0005742800000000 ] - [ -0.0003153500000000, 0.0008553900000000, -0.0018676800000000 ] - [ -0.0005051300000000, 0.0003568400000000, 0.0026451100000000 ] - [ -0.0001530200000000, 0.0002852500000000, 0.0018664300000000 ] - [ -0.0002542000000000, 0.0000978200000000, 0.0018675200000000 ] - [ -0.0000531600000000, 0.0003508300000000, 0.0018298800000000 ] - [ -0.0006684000000000, 0.0001630200000000, -0.0022264300000000 ] - [ -0.0008059800000000, 0.0010363200000000, -0.0016811900000000 ] - [ -0.0231970600000000, 0.0042685900000000, 0.0044306900000000 ] - [ 0.0009244600000000, -0.0013488600000000, -0.0022150600000000 ] - [ 0.0006102400000000, -0.0009528800000000, 0.0029248200000000 ] - [ 0.0002381700000000, 0.0003527900000000, 0.0018081400000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0214391300000000, 0.0035168800000000, -0.0428036600000000 ] - [ -0.0016604000000000, 0.0005137100000000, -0.0017740300000000 ] - [ 0.0006408500000000, -0.0003686300000000, 0.0021344200000000 ] - [ 0.0004889600000000, -0.0003077200000000, 0.0014984900000000 ] - [ 0.0016453000000000, -0.0022483600000000, 0.0024668000000000 ] - [ 0.0009740700000000, 0.0025449800000000, 0.0019448400000000 ] - [ -0.0050752100000000, 0.0051035500000000, 0.0052835600000000 ] - [ -0.0013388600000000, -0.0018204200000000, 0.0005508300000000 ] - [ -0.0063622200000000, -0.0003740200000000, -0.0068022000000000 ] - [ -0.0001522500000000, 0.0001868200000000, -0.0018163600000000 ] - [ 0.0005828900000000, 0.0002532400000000, 0.0020359600000000 ] - [ 0.0004612000000000, 0.0004290800000000, 0.0015072300000000 ] - [ -0.0017746500000000, -0.0016046100000000, 0.0009558700000000 ] - [ -0.0015703900000000, 0.0002300600000000, 0.0014760800000000 ] - [ 0.0020925500000000, 0.0000770000000000, 0.0002052100000000 ] - [ 0.0009758200000000, -0.0001202800000000, -0.0000728800000000 ] - [ 0.0003623300000000, -0.0001431700000000, 0.0005479200000000 ] - [ 0.0003823500000000, 0.0008453700000000, 0.0007180200000000 ] - [ -0.0031497100000000, 0.0004097700000000, -0.0021988700000000 ] - [ -0.0021926900000000, -0.0004046100000000, -0.0017922000000000 ] - [ 0.0742215200000000, 0.0419114100000000, -0.1662807600000000 ] - [ 0.0020374300000000, 0.0007017000000000, -0.0040845900000000 ] - [ 0.0000463300000000, -0.0005938600000000, 0.0029033900000000 ] - [ 0.0000865100000000, -0.0001801700000000, 0.0011722800000000 ] - [ -0.0000860800000000, -0.0013317000000000, 0.0012574200000000 ] - [ -0.0004037200000000, 0.0005499900000000, 0.0014257700000000 ] - [ 0.0058396800000000, 0.0040034000000000, 0.0023728000000000 ] - [ 0.0015833800000000, -0.0023404600000000, -0.0002883700000000 ] - [ 0.0000761800000000, -0.0001566000000000, -0.0022151300000000 ] - [ 0.0006758100000000, -0.0000311100000000, -0.0021571200000000 ] - [ -0.0003029900000000, 0.0001876800000000, 0.0010773700000000 ] - [ -0.0001113600000000, 0.0003585300000000, 0.0007427700000000 ] - [ 0.0003812700000000, -0.0006501800000000, 0.0018551800000000 ] - [ 0.0003218700000000, -0.0006501000000000, 0.0018725700000000 ] - [ -0.0013035400000000, 0.0060954800000000, -0.0074701400000000 ] - [ -0.0026185100000000, 0.0236370800000000, -0.0440747000000000 ] - [ 0.0026450600000000, 0.0014174200000000, 0.0006528300000000 ] - [ 0.0004422300000000, -0.0008676000000000, -0.0006475000000000 ] - [ -0.0027473800000000, -0.0009908400000000, 0.0020739200000000 ] - [ -0.0016845600000000, 0.0016058700000000, 0.0005425800000000 ] - [ 0.0002060400000000, 0.0004350200000000, 0.0013469500000000 ] - [ 0.0002478600000000, 0.0005604100000000, 0.0012015000000000 ] - [ -0.0005220900000000, -0.0016743200000000, -0.0022496200000000 ] - [ -0.0002265900000000, 0.0002563500000000, -0.0016652100000000 ] - [ -0.0001411300000000, -0.0003063500000000, 0.0020489000000000 ] - [ -0.0002019500000000, -0.0003204200000000, 0.0015555400000000 ] - [ -0.0015722300000000, 0.0008178600000000, -0.0028590400000000 ] - [ -0.0008232400000000, 0.0007427100000000, -0.0015258300000000 ] - [ 0.0015228300000000, -0.0005248200000000, -0.0004163100000000 ] - [ 0.0010054700000000, 0.0018293300000000, -0.0011711200000000 ] - [ -0.0011842500000000, -0.0002271200000000, 0.0019268900000000 ] - [ -0.0003767300000000, -0.0007804100000000, 0.0015855900000000 ] - [ 0.0001268300000000, 0.0003143600000000, 0.0037755800000000 ] - [ -0.0000550400000000, 0.0005481500000000, 0.0019341200000000 ] - [ -0.0535579200000000, -0.0662169100000000, -0.1659417500000000 ] - [ -0.0008618100000000, 0.0002437200000000, -0.0015098800000000 ] - [ -0.0008068100000000, -0.0036065100000000, -0.0003229100000000 ] - [ -0.0040706200000000, 0.0066745000000000, 0.0029214900000000 ] - [ 0.0007234300000000, 0.0008665800000000, 0.0025604200000000 ] - [ 0.0008473200000000, -0.0003595900000000, 0.0014419500000000 ] - [ -0.0046424700000000, -0.0038286600000000, 0.0045257400000000 ] - [ -0.0002217000000000, 0.0015836600000000, 0.0003053600000000 ] - [ 0.0021036700000000, -0.0000970900000000, 0.0025215400000000 ] - [ 0.0003048200000000, -0.0003384500000000, 0.0007271800000000 ] - [ -0.0016245600000000, 0.0001263600000000, -0.0093068600000000 ] - [ 0.0002086600000000, -0.0002274500000000, 0.0002620600000000 ] - [ 0.0012156700000000, 0.0004489100000000, -0.0090642700000000 ] - [ 0.0002205600000000, -0.0008909000000000, -0.0004315800000000 ] - [ 0.0000132400000000, 0.0079098700000000, 0.0004844300000000 ] - [ 0.0004358400000000, -0.0098061800000000, -0.0000673600000000 ] - [ -0.0004331900000000, -0.0006776500000000, -0.0019702900000000 ] - [ -0.0003453800000000, -0.0000473700000000, -0.0011941400000000 ] - [ 0.0005515300000000, -0.0005050000000000, -0.0019967700000000 ] - [ 0.0002741700000000, -0.0002347400000000, -0.0007727600000000 ] - [ -0.0082623500000000, 0.0010157100000000, 0.0004348400000000 ] - [ -0.0003245800000000, -0.0009919100000000, 0.0008062200000000 ] - [ -0.0001352400000000, 0.0007128900000000, 0.0006895000000000 ] - [ 0.0000383500000000, -0.0001553200000000, 0.0006540700000000 ] - [ -0.0001702300000000, 0.0002374400000000, -0.0007291900000000 ] - [ -0.0000686300000000, 0.0004240200000000, -0.0006119900000000 ] - [ 0.0009238800000000, 0.0010291500000000, 0.0032409800000000 ] - [ 0.0006466300000000, -0.0005055800000000, 0.0033775800000000 ] - [ -0.0002875100000000, 0.0002570300000000, -0.0011716400000000 ] - [ -0.0002717300000000, 0.0002855000000000, -0.0010677800000000 ] - [ 0.0010621200000000, 0.0002004600000000, -0.0004322400000000 ] - [ 0.0005281500000000, 0.0003032700000000, 0.0000308900000000 ] - [ -0.0001344200000000, 0.0005385500000000, 0.0002427500000000 ] - [ 0.0000989500000000, 0.0000850400000000, 0.0000031600000000 ] - [ -0.0008486400000000, 0.0004042400000000, 0.0034599700000000 ] - [ -0.0006857700000000, -0.0011346500000000, 0.0026032900000000 ] - [ -0.0002361800000000, -0.0002597600000000, -0.0012653900000000 ] - [ -0.0002363700000000, -0.0002658200000000, -0.0010632900000000 ] - [ -0.0000116600000000, 0.0004397200000000, -0.0011731100000000 ] - [ 0.0001826700000000, 0.0002134800000000, -0.0006035300000000 ] - [ 0.0076968100000000, -0.0002031400000000, 0.0004359200000000 ] - [ 0.0006809400000000, 0.0002327100000000, 0.0006319000000000 ] - [ -0.0012495500000000, 0.0015604200000000, 0.4395079700000000 ] - [ 0.0005711800000000, -0.0023482700000000, 0.0038768600000000 ] - [ -0.0001808400000000, 0.0005757600000000, -0.0042465400000000 ] - [ -0.0002077800000000, 0.0006825400000000, -0.0023474200000000 ] - [ 0.0028934300000000, 0.0015263200000000, 0.0033991700000000 ] - [ 0.0004183200000000, -0.0004529300000000, 0.0029202600000000 ] - [ -0.0002132000000000, -0.0005233800000000, -0.0023423200000000 ] - [ -0.0001469800000000, -0.0007502600000000, -0.0016968600000000 ] - [ -0.0027606000000000, 0.0016414600000000, -0.0004018900000000 ] - [ -0.0026644400000000, -0.0037204800000000, -0.0003636600000000 ] - [ 0.0065524500000000, -0.0021070100000000, -0.0004090000000000 ] - [ 0.0030462400000000, 0.0021927400000000, -0.0003749500000000 ] - [ 0.0016079500000000, 0.0058738200000000, -0.0015401000000000 ] - [ 0.0018173200000000, -0.0023289400000000, -0.0041186700000000 ] - [ -0.0037743100000000, -0.0002135700000000, -0.0041256600000000 ] - [ -0.0020621900000000, 0.0009254900000000, -0.0015432800000000 ] - [ -0.0002833100000000, 0.0002141500000000, -0.0027205400000000 ] - [ -0.0002467500000000, -0.0008999500000000, -0.0024300300000000 ] - [ -0.0019221600000000, -0.0231383900000000, -0.0045189000000000 ] - [ -0.0009393200000000, 0.0083012900000000, -0.0010530200000000 ] - [ -0.0069109000000000, 0.0014738200000000, -0.0003434400000000 ] - [ 0.0006143400000000, -0.0001865200000000, 0.0020879800000000 ] - [ 0.0007950900000000, 0.0003206100000000, -0.0024270500000000 ] - [ 0.0004534400000000, 0.0003789500000000, -0.0016528600000000 ] - [ -0.0000496200000000, 0.0005721300000000, -0.0016520800000000 ] - [ -0.0002507700000000, 0.0003156400000000, -0.0016192500000000 ] - [ 0.0003657900000000, 0.0005035300000000, 0.0024327700000000 ] - [ 0.0005027000000000, -0.0003682600000000, 0.0018846900000000 ] - [ 0.0235748800000000, -0.0048998900000000, -0.0042521500000000 ] - [ -0.0006265900000000, 0.0006703700000000, 0.0024332600000000 ] - [ -0.0003028700000000, 0.0002875900000000, -0.0027151500000000 ] - [ 0.0000637400000000, -0.0010242500000000, -0.0015961400000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005823400000000, -0.0006039300000000, 0.0005426500000000 ] - [ 0.0005268100000000, 0.0000412500000000, 0.0005783200000000 ] - [ 0.0000816900000000, -0.0018501000000000, -0.0008811600000000 ] - [ -0.0007440200000000, 0.0011225900000000, -0.0007379400000000 ] - [ 0.0225163500000000, -0.0016945600000000, -0.0276274700000000 ] - [ 0.0004965300000000, 0.0001394100000000, 0.0000250600000000 ] - [ 0.0001252300000000, 0.0001213800000000, -0.0003186300000000 ] - [ 0.0000573300000000, 0.0002435000000000, -0.0001249900000000 ] - [ -0.0007412800000000, 0.0004311500000000, -0.0009807700000000 ] - [ -0.0008523600000000, -0.0003773500000000, -0.0007530200000000 ] - [ -0.0009422000000000, 0.0013822700000000, 0.0013648100000000 ] - [ -0.0008942200000000, -0.0012077100000000, 0.0015827900000000 ] - [ -0.0098352900000000, -0.0000421700000000, -0.0024985400000000 ] - [ -0.0008404400000000, -0.0002863400000000, 0.0003141900000000 ] - [ -0.0002411500000000, -0.0001977600000000, 0.0001718700000000 ] - [ -0.0000771500000000, -0.0001567500000000, 0.0000862200000000 ] - [ -0.0086332900000000, 0.0003913400000000, -0.0017260200000000 ] - [ -0.0011786900000000, 0.0000607900000000, -0.0011472700000000 ] - [ -0.0008106300000000, 0.0000661100000000, -0.0009769200000000 ] - [ -0.0006982700000000, 0.0000798200000000, -0.0009026600000000 ] - [ 0.0024101400000000, -0.0004044800000000, -0.0009547200000000 ] - [ 0.0020915000000000, 0.0000441100000000, -0.0010204600000000 ] - [ 0.0016992400000000, -0.0001414300000000, -0.0015223000000000 ] - [ 0.0021086200000000, 0.0025459200000000, -0.0027195800000000 ] - [ 0.0522783800000000, 0.0127443800000000, 0.0055890200000000 ] - [ 0.0005150000000000, -0.0000436900000000, -0.0000588500000000 ] - [ -0.0001112300000000, -0.0000939500000000, -0.0006550700000000 ] - [ -0.0002349200000000, -0.0000670900000000, -0.0007478100000000 ] - [ -0.0009601600000000, 0.0000150800000000, -0.0005507300000000 ] - [ -0.0009895300000000, 0.0000763800000000, -0.0003399400000000 ] - [ -0.0006409200000000, 0.0003083000000000, -0.0001011400000000 ] - [ -0.0005735900000000, 0.0001342000000000, -0.0002143700000000 ] - [ 0.0082446100000000, -0.0074067700000000, 0.0149910900000000 ] - [ 0.0001663500000000, -0.0004513800000000, -0.0000792300000000 ] - [ 0.0007793100000000, 0.0000718400000000, 0.0001486500000000 ] - [ 0.0004066700000000, -0.0001433800000000, -0.0002669400000000 ] - [ -0.0006341700000000, -0.0014003900000000, 0.0000606200000000 ] - [ -0.0036172000000000, 0.0041780100000000, 0.0015621600000000 ] - [ -0.0002111000000000, -0.0000578500000000, -0.0004650700000000 ] - [ -0.0002889000000000, 0.0001032100000000, -0.0004648000000000 ] - [ -0.0022220600000000, 0.0004445000000000, 0.0002005100000000 ] - [ -0.0004701900000000, -0.0001641000000000, -0.0002022800000000 ] - [ -0.0006154600000000, 0.0000280400000000, -0.0004884400000000 ] - [ -0.0003079600000000, 0.0000114300000000, -0.0002891100000000 ] - [ -0.0015942900000000, 0.0004783800000000, 0.0000360400000000 ] - [ -0.0022570200000000, 0.0000048400000000, 0.0002868800000000 ] - [ -0.0008381600000000, 0.0002757400000000, -0.0001375500000000 ] - [ -0.0008177300000000, 0.0001978300000000, -0.0000439700000000 ] - [ -0.0040084100000000, -0.0013299300000000, 0.0034803500000000 ] - [ 0.0001914900000000, 0.0002866200000000, 0.0003822000000000 ] - [ -0.0000659400000000, 0.0000584500000000, -0.0005544400000000 ] - [ 0.0001626200000000, 0.0002676900000000, -0.0001442400000000 ] - [ 0.0060401400000000, 0.0031931200000000, 0.0008568100000000 ] - [ 0.0021340900000000, 0.0015631500000000, 0.0014952700000000 ] - [ -0.0000785500000000, -0.0001491500000000, 0.0000724000000000 ] - [ -0.0000840800000000, 0.0000029600000000, 0.0000982800000000 ] - [ 0.0003296700000000, -0.0017992100000000, -0.0080887900000000 ] - [ 0.0007257200000000, 0.0002015400000000, -0.0002684100000000 ] - [ 0.0008822100000000, -0.0003665700000000, 0.0009768600000000 ] - [ 0.0007171500000000, 0.0000331600000000, 0.0002408900000000 ] - [ -0.0020509200000000, 0.0064372200000000, -0.0062427600000000 ] - [ -0.0002204400000000, -0.0021148400000000, -0.0007801900000000 ] - [ 0.0000291200000000, -0.0000334000000000, -0.0000557700000000 ] - [ 0.0001265400000000, -0.0001393100000000, -0.0001409800000000 ] - [ -0.0021941300000000, 0.0030395800000000, -0.0014784700000000 ] - [ -0.0019825800000000, -0.0024357200000000, -0.0005071700000000 ] - [ 0.0000891700000000, -0.0002342100000000, 0.0001898700000000 ] - [ 0.0001536800000000, -0.0003436800000000, 0.0003658200000000 ] - [ -0.0035736900000000, -0.0003201500000000, -0.0006262800000000 ] - [ -0.0008027400000000, -0.0003234100000000, 0.0000406900000000 ] - [ -0.0014931600000000, 0.0000719500000000, 0.0004451800000000 ] - [ -0.0004718800000000, -0.0004737200000000, 0.0001747600000000 ] - [ 0.0009149100000000, -0.0060709200000000, -0.0007691500000000 ] - [ 0.0007205400000000, 0.0052565300000000, -0.0010160000000000 ] - [ 0.0000748900000000, -0.0003600000000000, 0.0001763800000000 ] - [ 0.0000715100000000, -0.0002685500000000, 0.0001919900000000 ] - [ 0.0013811700000000, 0.0003678400000000, 0.0003848700000000 ] - [ 0.0002786300000000, 0.0002721000000000, 0.0000861500000000 ] - [ 0.0002676700000000, 0.0003529200000000, -0.0001645700000000 ] - [ 0.0000073700000000, 0.0002846300000000, -0.0000809200000000 ] - [ -0.0000982700000000, 0.0002697800000000, -0.0007559500000000 ] - [ -0.0002010900000000, 0.0002684000000000, -0.0000801100000000 ] - [ 0.0048026200000000, -0.0001711400000000, 0.0046498500000000 ] - [ -0.0000018900000000, 0.0002913400000000, 0.0000865800000000 ] - [ 0.0017812700000000, -0.0004063000000000, 0.0001878700000000 ] - [ 0.0017265400000000, 0.0010482500000000, 0.0003791400000000 ] - [ 0.0003941800000000, 0.0002769400000000, 0.0000184200000000 ] - [ 0.0003874600000000, 0.0003135900000000, 0.0000224200000000 ] - [ -0.0002069200000000, -0.0003231800000000, 0.0010052800000000 ] - [ -0.0002735300000000, -0.0003265100000000, 0.0003519000000000 ] - [ 0.0039879100000000, 0.0001901700000000, -0.0060118600000000 ] - [ -0.0004910900000000, -0.0003252100000000, -0.0001379900000000 ] - [ 0.0020806700000000, 0.0019600000000000, 0.0004707600000000 ] - [ 0.0012437500000000, -0.0007189400000000, 0.0004108700000000 ] - [ 0.0004095700000000, 0.0003602900000000, 0.0000251100000000 ] - [ 0.0004022400000000, 0.0002779500000000, 0.0000252200000000 ] - [ -0.0007812800000000, 0.0003878500000000, 0.0007421900000000 ] - [ -0.0009282900000000, -0.0001789800000000, 0.0007045800000000 ] - [ -0.0008204800000000, 0.0034798700000000, 0.0024123500000000 ] - [ -0.0001055600000000, -0.0078602400000000, 0.0014264500000000 ] - [ 0.0015444400000000, -0.0003616900000000, 0.0007038300000000 ] - [ 0.0014287700000000, -0.0002106800000000, 0.0004976700000000 ] - [ 0.0022122800000000, -0.0011492400000000, -0.0000494400000000 ] - [ 0.0020070100000000, 0.0001893300000000, 0.0000750200000000 ] - [ 0.0187329000000000, -0.0043800500000000, -0.0063486200000000 ] - [ -0.0002345500000000, 0.0006733100000000, 0.0010617100000000 ] - [ -0.0000868900000000, -0.0003191100000000, 0.0012479300000000 ] - [ -0.0001072200000000, -0.0001662500000000, 0.0009004100000000 ] - [ 0.0171443300000000, -0.0058551500000000, 0.0240132000000000 ] - [ 0.0001923400000000, 0.0014475900000000, -0.0001763300000000 ] - [ 0.0000745000000000, 0.0000987200000000, 0.0001428700000000 ] - [ -0.0001449000000000, 0.0002456200000000, 0.0005160800000000 ] - [ -0.1109117100000000, -0.0041921600000000, 0.0028017700000000 ] - [ -0.0012658100000000, -0.0005659500000000, -0.0003082800000000 ] - [ -0.0006983900000000, -0.0002332800000000, 0.0001212800000000 ] - [ -0.0004471800000000, -0.0003990900000000, 0.0001640100000000 ] - [ 0.0012538200000000, 0.0020306800000000, -0.0012058900000000 ] - [ 0.0011920900000000, -0.0008264300000000, -0.0017133400000000 ] - [ 0.0012533000000000, 0.0005667700000000, 0.0007038900000000 ] - [ 0.0011966900000000, 0.0001908700000000, 0.0006398200000000 ] - [ 0.0064685600000000, 0.0001848600000000, -0.0006720000000000 ] - [ 0.0008975600000000, 0.0001525700000000, 0.0001329600000000 ] - [ 0.0003296800000000, 0.0003766500000000, 0.0002716500000000 ] - [ 0.0001469700000000, 0.0002587100000000, 0.0002490300000000 ] - [ -0.0015878100000000, -0.0020697000000000, 0.0029748400000000 ] - [ -0.0008960400000000, 0.0021212500000000, 0.0021443000000000 ] - [ -0.0008984000000000, -0.0006299200000000, -0.0006268700000000 ] - [ -0.0015884500000000, 0.0001305300000000, -0.0004783200000000 ]- atom: 113 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005658900000000, 0.0002247500000000, -0.0004197400000000 ] - [ -0.0004873200000000, -0.0004265900000000, -0.0004617700000000 ] - [ -0.0000554100000000, 0.0014681200000000, 0.0009954100000000 ] - [ 0.0007265000000000, -0.0014890800000000, 0.0008748100000000 ] - [ -0.0230571500000000, 0.0021682500000000, 0.0289334200000000 ] - [ -0.0005521800000000, 0.0002506300000000, 0.0000938900000000 ] - [ -0.0001594900000000, 0.0002640000000000, 0.0004285900000000 ] - [ -0.0001001100000000, 0.0001428700000000, 0.0002379400000000 ] - [ 0.0007826900000000, -0.0000471400000000, 0.0010967000000000 ] - [ 0.0008875400000000, 0.0007592600000000, 0.0008629500000000 ] - [ 0.0009518300000000, -0.0009983200000000, -0.0012338500000000 ] - [ 0.0009109100000000, 0.0015777100000000, -0.0014542600000000 ] - [ 0.0098242900000000, -0.0003495600000000, 0.0026293500000000 ] - [ 0.0008076700000000, -0.0000981900000000, -0.0001942800000000 ] - [ 0.0002068500000000, -0.0001868100000000, -0.0000534500000000 ] - [ 0.0000554700000000, -0.0002225300000000, 0.0000369100000000 ] - [ 0.0077644800000000, -0.0002268200000000, 0.0002142900000000 ] - [ 0.0002796800000000, 0.0001132100000000, -0.0003502200000000 ] - [ -0.0000795700000000, 0.0001174500000000, -0.0004931900000000 ] - [ -0.0001857000000000, 0.0001075700000000, -0.0005614600000000 ] - [ -0.0015089600000000, 0.0002256000000000, -0.0005289500000000 ] - [ -0.0011869800000000, -0.0002170800000000, -0.0004753200000000 ] - [ -0.0008004200000000, -0.0000460400000000, 0.0000174600000000 ] - [ -0.0011972300000000, -0.0027082100000000, 0.0012137900000000 ] - [ -0.0495436700000000, -0.0120291600000000, -0.0060766000000000 ] - [ -0.0014080600000000, -0.0001342400000000, -0.0014269400000000 ] - [ -0.0007829100000000, -0.0000900500000000, -0.0008199400000000 ] - [ -0.0006604600000000, -0.0001119000000000, -0.0007334700000000 ] - [ 0.0018558700000000, 0.0001555300000000, -0.0009424900000000 ] - [ 0.0018809400000000, 0.0001027800000000, -0.0011304800000000 ] - [ 0.0015374900000000, -0.0001350300000000, -0.0013874800000000 ] - [ 0.0014519500000000, 0.0000546500000000, -0.0012264900000000 ] - [ -0.0078376800000000, 0.0071138200000000, -0.0153600700000000 ] - [ 0.0000143800000000, 0.0002792200000000, -0.0003700900000000 ] - [ -0.0005956400000000, -0.0002074200000000, -0.0005825100000000 ] - [ -0.0002214600000000, 0.0000149000000000, -0.0001689700000000 ] - [ 0.0004526500000000, 0.0015182900000000, -0.0005007500000000 ] - [ 0.0034274000000000, -0.0040470300000000, -0.0020124800000000 ] - [ 0.0000274700000000, 0.0001984000000000, 0.0000198500000000 ] - [ 0.0001034100000000, 0.0000258500000000, 0.0000199600000000 ] - [ 0.0024064100000000, -0.0003111700000000, -0.0006310400000000 ] - [ 0.0006583800000000, 0.0003209800000000, -0.0002402300000000 ] - [ 0.0008005200000000, 0.0001089500000000, 0.0000483000000000 ] - [ 0.0004978900000000, 0.0001755000000000, -0.0001611300000000 ] - [ 0.0007580300000000, -0.0001921200000000, 0.0001214700000000 ] - [ 0.0014295400000000, 0.0002645900000000, -0.0001160600000000 ] - [ -0.0000004000000000, 0.0000085700000000, 0.0002874400000000 ] - [ -0.0000091200000000, 0.0000733300000000, 0.0002199200000000 ] - [ 0.0048212000000000, 0.0016084800000000, -0.0033170700000000 ] - [ 0.0006274500000000, -0.0000169400000000, -0.0001748300000000 ] - [ 0.0008890700000000, 0.0002147300000000, 0.0007424500000000 ] - [ 0.0006560000000000, 0.0000050400000000, 0.0003421600000000 ] - [ -0.0068666500000000, -0.0030730300000000, -0.0006146100000000 ] - [ -0.0029775400000000, -0.0018279900000000, -0.0013615300000000 ] - [ -0.0007551000000000, -0.0001284700000000, 0.0000875100000000 ] - [ -0.0007400900000000, -0.0002723000000000, 0.0000915000000000 ] - [ 0.0004974000000000, 0.0015222100000000, 0.0082353300000000 ] - [ 0.0001069400000000, -0.0004795500000000, 0.0004424000000000 ] - [ -0.0000528000000000, 0.0000936600000000, -0.0007854400000000 ] - [ 0.0001229400000000, -0.0003137900000000, -0.0000867500000000 ] - [ 0.0018558900000000, -0.0065794000000000, 0.0057671900000000 ] - [ 0.0000430100000000, 0.0020310500000000, 0.0003535200000000 ] - [ -0.0002103500000000, -0.0001103200000000, -0.0003837800000000 ] - [ -0.0003083500000000, 0.0000066600000000, -0.0002987100000000 ] - [ 0.0026979600000000, -0.0036083100000000, 0.0015971300000000 ] - [ 0.0024720200000000, 0.0018465700000000, 0.0006259600000000 ] - [ 0.0003946000000000, -0.0003452800000000, -0.0000537100000000 ] - [ 0.0003277400000000, -0.0002367800000000, -0.0002289300000000 ] - [ 0.0030746200000000, -0.0003187700000000, 0.0006994000000000 ] - [ 0.0003038100000000, -0.0003102600000000, 0.0000423500000000 ] - [ 0.0009967400000000, -0.0007103400000000, -0.0003469400000000 ] - [ -0.0000232100000000, -0.0001612200000000, -0.0000909900000000 ] - [ -0.0004268800000000, 0.0053928900000000, 0.0008489300000000 ] - [ -0.0002302100000000, -0.0058622300000000, 0.0011029500000000 ] - [ 0.0004203000000000, -0.0002779200000000, -0.0000926400000000 ] - [ 0.0004267000000000, -0.0003677700000000, -0.0001058000000000 ] - [ -0.0018703800000000, 0.0002654800000000, -0.0002988200000000 ] - [ -0.0007720700000000, 0.0003641000000000, -0.0000063000000000 ] - [ -0.0007615300000000, 0.0002848800000000, 0.0002469200000000 ] - [ -0.0004995600000000, 0.0003508400000000, 0.0001628700000000 ] - [ -0.0003836300000000, 0.0003087100000000, 0.0008879700000000 ] - [ -0.0002787000000000, 0.0003104900000000, 0.0002169600000000 ] - [ -0.0053328300000000, 0.0007616800000000, -0.0045799500000000 ] - [ -0.0004764100000000, 0.0002878600000000, 0.0000450400000000 ] - [ -0.0012923200000000, 0.0009825400000000, -0.0000558800000000 ] - [ -0.0012444900000000, -0.0004666800000000, -0.0002448500000000 ] - [ 0.0000904700000000, 0.0003020500000000, 0.0001119900000000 ] - [ 0.0000955200000000, 0.0002644300000000, 0.0001139200000000 ] - [ -0.0002724400000000, -0.0002573700000000, -0.0008680400000000 ] - [ -0.0002091900000000, -0.0002513700000000, -0.0002173100000000 ] - [ -0.0044273100000000, -0.0007650300000000, 0.0060903100000000 ] - [ 0.0000068500000000, -0.0002537300000000, 0.0002679400000000 ] - [ -0.0015877000000000, -0.0013429800000000, -0.0003881800000000 ] - [ -0.0007497500000000, 0.0013567800000000, -0.0003241000000000 ] - [ 0.0000816100000000, 0.0002754200000000, 0.0000605400000000 ] - [ 0.0000924800000000, 0.0003583700000000, 0.0000600900000000 ] - [ 0.0010579000000000, 0.0001312800000000, 0.0004627200000000 ] - [ 0.0011932200000000, 0.0006961000000000, 0.0004971500000000 ] - [ 0.0011220500000000, -0.0029264900000000, -0.0011872000000000 ] - [ 0.0004037900000000, 0.0083596000000000, -0.0001889600000000 ] - [ -0.0012698000000000, -0.0001625500000000, 0.0005086200000000 ] - [ -0.0011552100000000, -0.0003286100000000, 0.0007008600000000 ] - [ -0.0019262400000000, 0.0006222800000000, 0.0012521900000000 ] - [ -0.0017205200000000, -0.0007185700000000, 0.0011053200000000 ] - [ -0.0190412900000000, 0.0038833700000000, 0.0077018400000000 ] - [ -0.0000165100000000, -0.0011848100000000, 0.0001318600000000 ] - [ -0.0001806500000000, -0.0001985600000000, -0.0000529800000000 ] - [ -0.0001585000000000, -0.0003574700000000, 0.0002899700000000 ] - [ -0.0172479200000000, 0.0064260800000000, -0.0227578100000000 ] - [ -0.0004614400000000, -0.0009403500000000, 0.0013752700000000 ] - [ -0.0003403200000000, 0.0004243400000000, 0.0010533000000000 ] - [ -0.0001284700000000, 0.0002749700000000, 0.0006916300000000 ] - [ 0.1070860900000000, 0.0022084500000000, -0.0049411000000000 ] - [ 0.0009672300000000, -0.0000945200000000, 0.0005108300000000 ] - [ 0.0003996300000000, -0.0004321200000000, 0.0000930300000000 ] - [ 0.0001504500000000, -0.0002704800000000, 0.0000482100000000 ] - [ -0.0009510900000000, -0.0013668500000000, 0.0014247600000000 ] - [ -0.0008892400000000, 0.0014980700000000, 0.0019272000000000 ] - [ -0.0009507300000000, 0.0000983700000000, -0.0004936300000000 ] - [ -0.0008834200000000, 0.0004761100000000, -0.0004250300000000 ] - [ -0.0067853000000000, 0.0004860800000000, 0.0008828000000000 ] - [ -0.0011935000000000, 0.0005061000000000, 0.0000788900000000 ] - [ -0.0006294700000000, 0.0002896800000000, -0.0000584400000000 ] - [ -0.0004505700000000, 0.0003993700000000, -0.0000374700000000 ] - [ 0.0018817700000000, 0.0013985500000000, -0.0027564700000000 ] - [ 0.0011910300000000, -0.0027852400000000, -0.0019237300000000 ] - [ 0.0011896500000000, -0.0000319900000000, 0.0008394200000000 ] - [ 0.0018811200000000, -0.0007976500000000, 0.0006900500000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002106800000000, 0.0000223100000000, 0.0001144400000000 ] - [ 0.0000762700000000, -0.0003534500000000, -0.0001201700000000 ] - [ -0.0070520300000000, -0.0008549700000000, -0.0055156900000000 ] - [ 0.0036599200000000, -0.0035830700000000, 0.0016408200000000 ] - [ -0.0000581700000000, 0.0052657400000000, 0.0024818000000000 ] - [ -0.0001643600000000, -0.0019464900000000, 0.0001936700000000 ] - [ 0.0000586700000000, 0.0008900300000000, 0.0003319800000000 ] - [ 0.0000418000000000, -0.0004873700000000, -0.0001347000000000 ] - [ 0.0001851200000000, 0.0003049900000000, 0.0001808000000000 ] - [ -0.0001868800000000, 0.0000107100000000, -0.0001829900000000 ] - [ 0.0021985800000000, 0.0004325200000000, -0.0004738800000000 ] - [ -0.0013638800000000, -0.0004976700000000, 0.0003974100000000 ] - [ -0.0014756700000000, 0.0002321600000000, -0.0010284200000000 ] - [ 0.0000513000000000, -0.0006750700000000, 0.0002801400000000 ] - [ -0.0000515400000000, 0.0002267100000000, 0.0001592100000000 ] - [ 0.0000736600000000, -0.0005409400000000, -0.0001560800000000 ] - [ 0.0003948500000000, 0.0015488900000000, -0.0002499100000000 ] - [ -0.0007913100000000, -0.0008370200000000, -0.0008174000000000 ] - [ -0.0003816800000000, 0.0003534600000000, -0.0007483300000000 ] - [ -0.0006091100000000, -0.0002549300000000, -0.0009292100000000 ] - [ 0.0004298600000000, 0.0000493800000000, 0.0002413200000000 ] - [ 0.0005470800000000, -0.0003685000000000, -0.0013805600000000 ] - [ 0.0017550700000000, -0.0007102000000000, -0.0087148900000000 ] - [ -0.0011153200000000, -0.0034862900000000, 0.0025292600000000 ] - [ 0.0093585000000000, 0.0093484200000000, -0.0000794900000000 ] - [ 0.0001606000000000, -0.0026458100000000, -0.0000359300000000 ] - [ -0.0005510600000000, 0.0003034000000000, -0.0007019100000000 ] - [ -0.0004284700000000, -0.0004223700000000, -0.0009269100000000 ] - [ 0.0004451500000000, 0.0003399900000000, -0.0006450100000000 ] - [ 0.0005425500000000, -0.0001700800000000, -0.0009883800000000 ] - [ 0.0001094000000000, 0.0003792300000000, -0.0010021900000000 ] - [ 0.0006006800000000, -0.0000872700000000, -0.0005220500000000 ] - [ -0.0083426600000000, 0.0203744800000000, -0.0278037300000000 ] - [ -0.0009730700000000, -0.0100923400000000, -0.0029681100000000 ] - [ 0.0000949500000000, 0.0000935300000000, -0.0004629300000000 ] - [ 0.0000589800000000, -0.0003343300000000, -0.0000545400000000 ] - [ -0.0012476000000000, -0.0005471600000000, 0.0010263900000000 ] - [ 0.0004680900000000, 0.0000943400000000, -0.0011030200000000 ] - [ -0.0003496200000000, -0.0006515500000000, -0.0011573300000000 ] - [ 0.0001688500000000, 0.0005535800000000, 0.0003336800000000 ] - [ 0.0001908000000000, 0.0014564100000000, 0.0003678500000000 ] - [ -0.0000726300000000, -0.0009882000000000, -0.0004222400000000 ] - [ 0.0001477800000000, 0.0003976000000000, -0.0002563200000000 ] - [ 0.0000435800000000, -0.0002254900000000, -0.0003097700000000 ] - [ -0.0003356100000000, 0.0001280400000000, 0.0004841600000000 ] - [ -0.0004887500000000, -0.0000470800000000, 0.0000759000000000 ] - [ -0.0004066200000000, 0.0001738400000000, 0.0000206500000000 ] - [ -0.0004274200000000, 0.0000908600000000, 0.0000498600000000 ] - [ 0.0019601200000000, 0.0007041200000000, -0.0011801500000000 ] - [ 0.0001676500000000, -0.0006592800000000, 0.0005758900000000 ] - [ 0.0007312100000000, 0.0017344900000000, -0.0002445400000000 ] - [ 0.0002902300000000, -0.0011808400000000, 0.0004667700000000 ] - [ 0.0003556100000000, 0.0532323500000000, 0.0064375700000000 ] - [ -0.0002839300000000, -0.0087692800000000, 0.0000276800000000 ] - [ -0.0004465800000000, 0.0001494100000000, 0.0002082300000000 ] - [ -0.0004135200000000, -0.0003747100000000, -0.0000672400000000 ] - [ -0.0003201800000000, 0.0005159100000000, -0.0012889400000000 ] - [ 0.0006645900000000, -0.0006625400000000, 0.0003229700000000 ] - [ -0.0003371900000000, 0.0010334200000000, 0.0011832700000000 ] - [ 0.0009745100000000, -0.0014440200000000, -0.0006951800000000 ] - [ 0.0017591500000000, 0.0031127200000000, 0.0000731500000000 ] - [ -0.0005118700000000, -0.0016059300000000, -0.0003525200000000 ] - [ 0.0003624800000000, 0.0010454600000000, -0.0008783500000000 ] - [ -0.0004082700000000, -0.0010037700000000, 0.0002468700000000 ] - [ 0.0029467000000000, 0.0040368900000000, -0.0075934600000000 ] - [ -0.0009747900000000, 0.0030669700000000, 0.0032078000000000 ] - [ 0.0004068300000000, -0.0004851600000000, 0.0009486200000000 ] - [ 0.0001205200000000, -0.0000386700000000, -0.0006496500000000 ] - [ -0.0001501000000000, -0.0014107400000000, 0.0004621400000000 ] - [ -0.0003035100000000, 0.0001770700000000, -0.0001442000000000 ] - [ 0.0001361200000000, -0.0032399000000000, -0.0006674800000000 ] - [ -0.0003406300000000, 0.0013143700000000, 0.0003852600000000 ] - [ -0.0057041100000000, 0.0027708200000000, -0.0007588200000000 ] - [ 0.0042536100000000, 0.0033956100000000, 0.0005108600000000 ] - [ 0.0001925300000000, -0.0003343800000000, 0.0001799200000000 ] - [ 0.0002812700000000, -0.0002772100000000, 0.0000088000000000 ] - [ -0.0002832700000000, 0.0001871800000000, 0.0002171800000000 ] - [ -0.0001966000000000, 0.0004664100000000, -0.0000545900000000 ] - [ -0.0002258000000000, -0.0000951900000000, -0.0000240300000000 ] - [ -0.0002462800000000, 0.0007772500000000, 0.0001024300000000 ] - [ -0.0002314800000000, 0.0001611900000000, 0.0002493700000000 ] - [ -0.0002304900000000, 0.0004419200000000, 0.0000419100000000 ] - [ -0.0015629600000000, -0.0030721600000000, -0.0000551600000000 ] - [ 0.0002603300000000, 0.0020828700000000, 0.0001361200000000 ] - [ 0.0000955600000000, 0.0000125700000000, -0.0000964400000000 ] - [ 0.0003459600000000, 0.0006082400000000, 0.0001707400000000 ] - [ 0.0002136600000000, 0.0002235600000000, 0.0003225100000000 ] - [ 0.0002556600000000, 0.0003604400000000, -0.0000872400000000 ] - [ -0.0002184500000000, -0.0004796200000000, 0.0002245100000000 ] - [ -0.0002634700000000, -0.0001238400000000, 0.0000471700000000 ] - [ 0.0006895700000000, -0.0026884800000000, -0.0006158000000000 ] - [ -0.0005951800000000, 0.0008910100000000, 0.0001827600000000 ] - [ 0.0028931100000000, 0.0001407900000000, -0.0006395900000000 ] - [ -0.0007442900000000, 0.0010424200000000, 0.0004697100000000 ] - [ 0.0002994300000000, 0.0001775300000000, 0.0001687900000000 ] - [ 0.0002189700000000, 0.0004426100000000, 0.0000177800000000 ] - [ 0.0005660600000000, 0.0004488000000000, 0.0000505000000000 ] - [ -0.0000777300000000, 0.0001911400000000, 0.0011626900000000 ] - [ 0.0098205600000000, 0.0147962300000000, 0.0234071800000000 ] - [ -0.0039880200000000, 0.0177874500000000, -0.0081586200000000 ] - [ -0.0000128100000000, -0.0006557100000000, 0.0005774600000000 ] - [ 0.0002647400000000, 0.0001126500000000, 0.0008336900000000 ] - [ -0.0011618200000000, -0.0019439800000000, -0.0001042100000000 ] - [ 0.0010325900000000, 0.0008782100000000, 0.0007674700000000 ] - [ -0.0043916700000000, 0.0001925800000000, 0.0017210600000000 ] - [ 0.0005688700000000, 0.0013442300000000, 0.0000780500000000 ] - [ -0.0005729300000000, -0.0011950300000000, 0.0005772300000000 ] - [ 0.0000898800000000, 0.0010122100000000, 0.0006423400000000 ] - [ 0.0011247700000000, -0.0045839100000000, 0.0051635600000000 ] - [ -0.0006503100000000, 0.0021478000000000, -0.0004054000000000 ] - [ 0.0001052700000000, -0.0014241800000000, -0.0000226700000000 ] - [ -0.0003483400000000, 0.0015851600000000, 0.0012833400000000 ] - [ -0.0030854200000000, -0.1079737100000000, 0.0180427400000000 ] - [ -0.0003851800000000, 0.0071076700000000, -0.0005584200000000 ] - [ -0.0000509700000000, -0.0007810100000000, 0.0000921600000000 ] - [ -0.0002146400000000, 0.0000672400000000, 0.0002263400000000 ] - [ 0.0003846600000000, -0.0008519800000000, -0.0002752700000000 ] - [ 0.0000096700000000, 0.0011291100000000, 0.0004552500000000 ] - [ 0.0018464900000000, -0.0008541500000000, 0.0025840900000000 ] - [ -0.0010108100000000, 0.0011317700000000, -0.0015081900000000 ] - [ 0.0000007500000000, -0.0001076200000000, -0.0004701900000000 ] - [ 0.0000254800000000, 0.0010264700000000, 0.0002100200000000 ] - [ -0.0001950000000000, 0.0002210000000000, 0.0001320600000000 ] - [ -0.0000802900000000, 0.0004681600000000, 0.0002550700000000 ] - [ -0.0003117400000000, -0.0001399800000000, -0.0006230200000000 ] - [ 0.0004501400000000, 0.0001890300000000, 0.0006500700000000 ] - [ -0.0022978300000000, 0.0001943400000000, 0.0020376000000000 ] - [ 0.0018851900000000, -0.0001429200000000, -0.0013446000000000 ]- atom: 113 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002143300000000, -0.0004053600000000, -0.0000231500000000 ] - [ -0.0000648400000000, -0.0000248400000000, 0.0002143300000000 ] - [ 0.0070989300000000, 0.0004765200000000, 0.0056359800000000 ] - [ -0.0036635000000000, 0.0032259000000000, -0.0015356700000000 ] - [ 0.0003491000000000, -0.0048818100000000, -0.0027055400000000 ] - [ 0.0001576200000000, 0.0023310700000000, -0.0001079300000000 ] - [ -0.0000720100000000, -0.0005059000000000, -0.0002345800000000 ] - [ -0.0000549800000000, 0.0008729800000000, 0.0002257800000000 ] - [ -0.0001713400000000, 0.0000777000000000, -0.0000894400000000 ] - [ 0.0001997900000000, 0.0003762600000000, 0.0002783800000000 ] - [ -0.0022021800000000, -0.0000540000000000, 0.0005710100000000 ] - [ 0.0013660400000000, 0.0008838100000000, -0.0003015100000000 ] - [ 0.0014888300000000, -0.0006207600000000, 0.0011252700000000 ] - [ -0.0000572700000000, 0.0002959400000000, -0.0001916000000000 ] - [ 0.0000436900000000, -0.0006089500000000, -0.0000690100000000 ] - [ -0.0000800100000000, 0.0001606500000000, 0.0002486800000000 ] - [ -0.0013486000000000, -0.0013720300000000, -0.0012662500000000 ] - [ -0.0001341000000000, 0.0010164200000000, -0.0006959900000000 ] - [ -0.0005494700000000, -0.0001727300000000, -0.0007610900000000 ] - [ -0.0003206300000000, 0.0004361900000000, -0.0005773500000000 ] - [ 0.0004983700000000, -0.0002301400000000, -0.0017553800000000 ] - [ 0.0003806000000000, 0.0002017500000000, -0.0001344800000000 ] - [ -0.0008315100000000, 0.0005408400000000, 0.0072344900000000 ] - [ 0.0020534800000000, 0.0033417100000000, -0.0040436100000000 ] - [ -0.0104782700000000, -0.0096304100000000, -0.0014297600000000 ] - [ -0.0011002900000000, 0.0024747000000000, -0.0014860600000000 ] - [ -0.0003717400000000, -0.0004798500000000, -0.0008048400000000 ] - [ -0.0005020600000000, 0.0002474500000000, -0.0005853600000000 ] - [ 0.0004884600000000, -0.0001672200000000, -0.0008718500000000 ] - [ 0.0003835500000000, 0.0003507200000000, -0.0005185100000000 ] - [ 0.0008180800000000, -0.0002063700000000, -0.0005104700000000 ] - [ 0.0003373800000000, 0.0002701400000000, -0.0009864700000000 ] - [ 0.0082272800000000, -0.0202322200000000, 0.0264760800000000 ] - [ 0.0011567600000000, 0.0099247700000000, 0.0025377800000000 ] - [ 0.0000916700000000, -0.0002226700000000, 0.0000472800000000 ] - [ 0.0001305000000000, 0.0001983700000000, -0.0003588500000000 ] - [ 0.0010678600000000, 0.0006802100000000, -0.0014443900000000 ] - [ -0.0006662400000000, 0.0000615100000000, 0.0006867500000000 ] - [ 0.0001634100000000, 0.0007881800000000, 0.0007415400000000 ] - [ -0.0003605900000000, -0.0004101800000000, -0.0007405500000000 ] - [ -0.0000002500000000, -0.0013275000000000, -0.0007829300000000 ] - [ 0.0002629700000000, 0.0011343600000000, 0.0000082500000000 ] - [ 0.0000426900000000, -0.0002607500000000, -0.0001550000000000 ] - [ 0.0001465100000000, 0.0003707300000000, -0.0001078500000000 ] - [ -0.0004856800000000, 0.0001105300000000, -0.0002798900000000 ] - [ -0.0003302300000000, 0.0002934700000000, 0.0001274500000000 ] - [ -0.0004138700000000, 0.0000661000000000, 0.0001855600000000 ] - [ -0.0003898700000000, 0.0001526100000000, 0.0001596900000000 ] - [ -0.0011556200000000, -0.0004738700000000, 0.0014006400000000 ] - [ 0.0006516400000000, 0.0009130200000000, -0.0003659200000000 ] - [ 0.0000872700000000, -0.0014902200000000, 0.0004539900000000 ] - [ 0.0005251400000000, 0.0014201500000000, -0.0002479600000000 ] - [ -0.0014771600000000, -0.0573878500000000, -0.0073319900000000 ] - [ -0.0005243200000000, 0.0084951500000000, 0.0002101400000000 ] - [ -0.0003754800000000, -0.0003978400000000, -0.0000044900000000 ] - [ -0.0004034500000000, 0.0001371200000000, 0.0002812100000000 ] - [ 0.0011470200000000, -0.0007549800000000, 0.0015196400000000 ] - [ 0.0001535400000000, 0.0004213100000000, -0.0001183100000000 ] - [ 0.0011554800000000, -0.0012770400000000, -0.0009748800000000 ] - [ -0.0001561900000000, 0.0012071700000000, 0.0009041000000000 ] - [ -0.0019517600000000, -0.0032779400000000, -0.0004942000000000 ] - [ 0.0003177800000000, 0.0014886700000000, -0.0000618500000000 ] - [ -0.0005528000000000, -0.0011846700000000, 0.0004665800000000 ] - [ 0.0002191600000000, 0.0008736300000000, -0.0006628300000000 ] - [ -0.0024929800000000, -0.0046644300000000, 0.0078043800000000 ] - [ 0.0014419300000000, -0.0036283700000000, -0.0030406700000000 ] - [ 0.0000731400000000, -0.0000938200000000, -0.0008202100000000 ] - [ 0.0003573700000000, -0.0005384900000000, 0.0007816800000000 ] - [ -0.0003493000000000, 0.0007800500000000, -0.0003928300000000 ] - [ -0.0001957800000000, -0.0008086500000000, 0.0002326200000000 ] - [ -0.0006335200000000, 0.0026131600000000, 0.0007669000000000 ] - [ -0.0001586800000000, -0.0019478800000000, -0.0003036000000000 ] - [ 0.0062495900000000, -0.0034309800000000, 0.0008424000000000 ] - [ -0.0037079300000000, -0.0040059900000000, -0.0004235300000000 ] - [ 0.0003062400000000, -0.0002981100000000, -0.0000953700000000 ] - [ 0.0002167500000000, -0.0003545100000000, 0.0000765700000000 ] - [ -0.0002136500000000, 0.0004440400000000, -0.0001336600000000 ] - [ -0.0003020200000000, 0.0001671500000000, 0.0001408800000000 ] - [ -0.0002734500000000, 0.0007289200000000, 0.0001098000000000 ] - [ -0.0002512900000000, -0.0001436900000000, -0.0000184100000000 ] - [ -0.0002479200000000, 0.0004205200000000, -0.0001221900000000 ] - [ -0.0002490300000000, 0.0001413900000000, 0.0000900100000000 ] - [ 0.0011014500000000, 0.0036564500000000, 0.0002025800000000 ] - [ -0.0007433400000000, -0.0015016500000000, -0.0000079400000000 ] - [ 0.0003842400000000, 0.0005723400000000, 0.0002281000000000 ] - [ 0.0001301900000000, -0.0000326000000000, -0.0000384700000000 ] - [ 0.0002655800000000, 0.0003586000000000, -0.0001928400000000 ] - [ 0.0002195800000000, 0.0002186100000000, 0.0002195600000000 ] - [ -0.0002597500000000, -0.0000990500000000, -0.0000953400000000 ] - [ -0.0002162000000000, -0.0004565400000000, 0.0000839100000000 ] - [ -0.0011884900000000, 0.0021064200000000, 0.0007615300000000 ] - [ 0.0001176000000000, -0.0014706000000000, -0.0000546500000000 ] - [ -0.0024056600000000, 0.0004959800000000, 0.0007277900000000 ] - [ 0.0012373900000000, -0.0004131800000000, -0.0003828900000000 ] - [ 0.0001974800000000, 0.0004568700000000, -0.0000848400000000 ] - [ 0.0002789700000000, 0.0001907300000000, 0.0000671400000000 ] - [ -0.0002997300000000, 0.0000644300000000, 0.0011471900000000 ] - [ 0.0003421500000000, 0.0003162000000000, 0.0000338000000000 ] - [ -0.0095661500000000, -0.0144242600000000, -0.0222516200000000 ] - [ 0.0041927200000000, -0.0172730700000000, 0.0091866500000000 ] - [ 0.0002786800000000, 0.0001477900000000, 0.0006206700000000 ] - [ 0.0000014300000000, -0.0006286100000000, 0.0003597900000000 ] - [ 0.0014345400000000, 0.0014458100000000, 0.0013062300000000 ] - [ -0.0007598700000000, -0.0013956800000000, 0.0004285700000000 ] - [ 0.0041706000000000, -0.0007136000000000, -0.0005407300000000 ] - [ -0.0008430200000000, -0.0018530200000000, 0.0011197300000000 ] - [ 0.0003076400000000, 0.0006854600000000, 0.0006165200000000 ] - [ -0.0003532900000000, -0.0015266300000000, 0.0005480300000000 ] - [ -0.0014373000000000, 0.0051419900000000, -0.0040016000000000 ] - [ 0.0003910100000000, -0.0016436800000000, 0.0016156800000000 ] - [ -0.0003710700000000, 0.0019439900000000, 0.0012190100000000 ] - [ 0.0000821000000000, -0.0010754400000000, -0.0000888200000000 ] - [ 0.0033021900000000, 0.1110109500000000, -0.0154869000000000 ] - [ 0.0000870900000000, -0.0077458100000000, 0.0007748100000000 ] - [ -0.0002493900000000, 0.0001150800000000, 0.0001178800000000 ] - [ -0.0000841500000000, -0.0007351500000000, -0.0000158300000000 ] - [ -0.0000845300000000, 0.0015314800000000, 0.0004923100000000 ] - [ 0.0002941700000000, -0.0004642400000000, -0.0002458300000000 ] - [ -0.0015514600000000, 0.0015288600000000, -0.0023810600000000 ] - [ 0.0013151400000000, -0.0004619000000000, 0.0017215300000000 ] - [ -0.0003003200000000, 0.0007754900000000, 0.0006907100000000 ] - [ -0.0003277600000000, -0.0003573600000000, 0.0000005000000000 ] - [ -0.0001071700000000, 0.0004482500000000, 0.0000795700000000 ] - [ -0.0002227700000000, 0.0002018900000000, -0.0000432600000000 ] - [ 0.0006154200000000, -0.0005225300000000, 0.0008365300000000 ] - [ -0.0001489800000000, -0.0008699000000000, -0.0004373800000000 ] - [ 0.0026093600000000, -0.0008618200000000, -0.0018304300000000 ] - [ -0.0015843600000000, -0.0005273200000000, 0.0015565300000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002017400000000, 0.0004156600000000, -0.0011853300000000 ] - [ -0.0000973500000000, -0.0005615000000000, -0.0010894200000000 ] - [ -0.0025689200000000, -0.0017216500000000, -0.0005893200000000 ] - [ -0.0054292900000000, 0.0052268900000000, -0.0006832900000000 ] - [ -0.0272811900000000, 0.0042384800000000, 0.0491525700000000 ] - [ -0.0011904200000000, 0.0005395100000000, 0.0019350900000000 ] - [ -0.0000375800000000, 0.0000185900000000, -0.0020034900000000 ] - [ 0.0001092900000000, 0.0001952900000000, -0.0011907800000000 ] - [ -0.0003799200000000, 0.0003688700000000, -0.0009186900000000 ] - [ -0.0004376000000000, -0.0002546700000000, -0.0009717600000000 ] - [ 0.0015960600000000, 0.0002801800000000, 0.0007762300000000 ] - [ 0.0016904200000000, 0.0003392800000000, 0.0012275900000000 ] - [ -0.0016131700000000, -0.0004589600000000, 0.0001961800000000 ] - [ -0.0000682600000000, -0.0003185800000000, 0.0009085500000000 ] - [ 0.0007452100000000, -0.0001613400000000, -0.0010405900000000 ] - [ 0.0004738100000000, 0.0000139700000000, -0.0007218500000000 ] - [ 0.0051432700000000, 0.0000898000000000, 0.0049567700000000 ] - [ -0.0005680800000000, 0.0003643000000000, 0.0007921000000000 ] - [ -0.0010039200000000, -0.0001205000000000, -0.0024077700000000 ] - [ -0.0008360500000000, -0.0000406200000000, -0.0019560200000000 ] - [ 0.0003781900000000, 0.0015597000000000, -0.0030009600000000 ] - [ 0.0004186600000000, -0.0010583500000000, -0.0022462000000000 ] - [ 0.0011589300000000, -0.0025742400000000, -0.0026799100000000 ] - [ 0.0027754900000000, 0.0050333500000000, -0.0045181600000000 ] - [ 0.0076941200000000, 0.0014401700000000, 0.0071223000000000 ] - [ 0.0009240400000000, -0.0002528400000000, 0.0011790700000000 ] - [ -0.0007862900000000, -0.0000382900000000, -0.0024389600000000 ] - [ -0.0007330400000000, 0.0000782700000000, -0.0019092900000000 ] - [ 0.0010057800000000, 0.0005426500000000, -0.0016266800000000 ] - [ 0.0011397400000000, -0.0004927700000000, -0.0018727800000000 ] - [ -0.0000821000000000, 0.0002840400000000, -0.0002058300000000 ] - [ -0.0002133900000000, 0.0001372600000000, -0.0001546300000000 ] - [ 0.0157841400000000, -0.0255715800000000, 0.0526209800000000 ] - [ 0.0000485800000000, -0.0017385100000000, -0.0001833400000000 ] - [ -0.0000973800000000, -0.0001146100000000, -0.0022925000000000 ] - [ 0.0000041600000000, 0.0006947900000000, -0.0013536900000000 ] - [ 0.0000342000000000, 0.0021356200000000, 0.0006688200000000 ] - [ 0.0045826900000000, -0.0055240600000000, -0.0009631400000000 ] - [ -0.0002571600000000, -0.0002572900000000, -0.0012267800000000 ] - [ -0.0004828800000000, -0.0001055400000000, -0.0014568500000000 ] - [ 0.0005439100000000, 0.0009406700000000, 0.0015147200000000 ] - [ 0.0003427300000000, 0.0002635700000000, 0.0006615200000000 ] - [ 0.0000286200000000, -0.0000756900000000, -0.0014328700000000 ] - [ -0.0000387800000000, -0.0003365100000000, -0.0010357500000000 ] - [ -0.0001750500000000, 0.0003624700000000, 0.0013652100000000 ] - [ 0.0000495500000000, -0.0010827900000000, 0.0020989900000000 ] - [ -0.0006605000000000, 0.0005008200000000, -0.0011113800000000 ] - [ -0.0006312800000000, 0.0003875800000000, -0.0011244200000000 ] - [ 0.0060142300000000, 0.0017067500000000, -0.0037972100000000 ] - [ 0.0001427800000000, -0.0004118000000000, 0.0005338100000000 ] - [ -0.0004798000000000, 0.0000186900000000, -0.0014132800000000 ] - [ 0.0001191100000000, 0.0007383600000000, -0.0010355400000000 ] - [ -0.0002541100000000, 0.0090796100000000, 0.0083482300000000 ] - [ 0.0008190100000000, 0.0055585700000000, 0.0060965600000000 ] - [ -0.0006197400000000, -0.0004846300000000, -0.0016812200000000 ] - [ -0.0006854800000000, -0.0006587000000000, -0.0015944300000000 ] - [ -0.0019583900000000, -0.0011035200000000, -0.0015563000000000 ] - [ 0.0002538700000000, 0.0003781600000000, 0.0007392300000000 ] - [ 0.0022627800000000, -0.0004450800000000, -0.0021839200000000 ] - [ 0.0011666800000000, -0.0004139000000000, -0.0007801500000000 ] - [ -0.0017150700000000, 0.0019973300000000, -0.0008172700000000 ] - [ -0.0002017700000000, -0.0014327500000000, 0.0006776200000000 ] - [ 0.0004120000000000, -0.0000761400000000, -0.0012756700000000 ] - [ 0.0004944100000000, 0.0005525400000000, -0.0013527600000000 ] - [ -0.0006215200000000, -0.0077920000000000, 0.0004454900000000 ] - [ 0.0002100800000000, 0.0045379800000000, -0.0006459100000000 ] - [ 0.0003306900000000, -0.0001237500000000, 0.0011948200000000 ] - [ 0.0003557700000000, -0.0005204100000000, 0.0015089200000000 ] - [ 0.0006669300000000, -0.0004226700000000, 0.0059031100000000 ] - [ -0.0002760100000000, -0.0002590800000000, -0.0001181600000000 ] - [ -0.0006699500000000, 0.0003391100000000, 0.0057306800000000 ] - [ -0.0003490500000000, -0.0005846400000000, 0.0006117800000000 ] - [ -0.0007920400000000, -0.0009898000000000, -0.0022703200000000 ] - [ -0.0008675000000000, 0.0003822300000000, -0.0026288600000000 ] - [ 0.0002698400000000, -0.0003181400000000, 0.0008000100000000 ] - [ 0.0002800000000000, -0.0003109500000000, 0.0008684900000000 ] - [ -0.0005961800000000, 0.0003986000000000, 0.0005849400000000 ] - [ -0.0003442400000000, 0.0002531700000000, 0.0000559700000000 ] - [ -0.0000645900000000, 0.0004004000000000, -0.0000958800000000 ] - [ -0.0001089100000000, 0.0002981300000000, 0.0000617800000000 ] - [ -0.0004230000000000, 0.0003583200000000, 0.0015947700000000 ] - [ -0.0002981500000000, 0.0002816500000000, 0.0005514700000000 ] - [ 0.0057035700000000, 0.0006996100000000, -0.0002237100000000 ] - [ 0.0004373100000000, 0.0000642700000000, -0.0004003600000000 ] - [ 0.0003839300000000, -0.0003625400000000, -0.0003638900000000 ] - [ 0.0001122200000000, 0.0009043700000000, -0.0002925100000000 ] - [ 0.0001728400000000, 0.0003524300000000, 0.0004937200000000 ] - [ 0.0001557700000000, 0.0002485500000000, 0.0005426400000000 ] - [ -0.0000674200000000, -0.0003211300000000, 0.0011298100000000 ] - [ -0.0002059000000000, -0.0003045600000000, 0.0005085100000000 ] - [ -0.0051429100000000, -0.0004167900000000, -0.0006247400000000 ] - [ -0.0007855800000000, -0.0003332100000000, -0.0003001700000000 ] - [ 0.0005389400000000, -0.0005698000000000, -0.0018106200000000 ] - [ 0.0008928800000000, 0.0008264600000000, -0.0018893300000000 ] - [ 0.0002598000000000, 0.0003200900000000, 0.0008277800000000 ] - [ 0.0002515400000000, 0.0003116700000000, 0.0008202000000000 ] - [ 0.0000269400000000, -0.0006043700000000, 0.0034306900000000 ] - [ 0.0002214500000000, 0.0007694200000000, 0.0031353800000000 ] - [ 0.0030246000000000, 0.0090743900000000, 0.0052694500000000 ] - [ 0.0024227300000000, -0.0225345600000000, 0.0017410900000000 ] - [ 0.0003635900000000, -0.0002819900000000, 0.0023289700000000 ] - [ 0.0004130700000000, 0.0002292000000000, 0.0023549600000000 ] - [ -0.0008734200000000, -0.0014242300000000, -0.0011763700000000 ] - [ -0.0008951200000000, -0.0001343500000000, -0.0017336800000000 ] - [ -0.0216776700000000, 0.0045071100000000, 0.0010832600000000 ] - [ 0.0009119400000000, -0.0015208600000000, -0.0013786000000000 ] - [ 0.0004633600000000, -0.0000076900000000, 0.0031314600000000 ] - [ -0.0000377800000000, -0.0000272300000000, 0.0023515500000000 ] - [ 0.0087008300000000, -0.0003634400000000, 0.0049111700000000 ] - [ -0.0006092000000000, 0.0012330000000000, -0.0017262900000000 ] - [ -0.0010021100000000, 0.0006427300000000, 0.0034127600000000 ] - [ -0.0005965100000000, -0.0003187500000000, 0.0023036300000000 ] - [ 0.0053596300000000, 0.0152757900000000, -0.1313085300000000 ] - [ -0.0005585600000000, -0.0009895900000000, -0.0025695200000000 ] - [ -0.0001356200000000, -0.0003453300000000, 0.0023124900000000 ] - [ -0.0000913600000000, -0.0002143100000000, 0.0015987800000000 ] - [ -0.0004484700000000, -0.0021503200000000, 0.0011442800000000 ] - [ -0.0003816500000000, 0.0019502600000000, 0.0018539400000000 ] - [ 0.0014629500000000, 0.0007171900000000, 0.0011417000000000 ] - [ 0.0019738200000000, -0.0000172900000000, 0.0018542000000000 ] - [ -0.0009298300000000, 0.0009123300000000, -0.0023867200000000 ] - [ -0.0001231300000000, 0.0002248800000000, -0.0009082300000000 ] - [ 0.0000147000000000, 0.0003070700000000, 0.0015486500000000 ] - [ -0.0000100700000000, 0.0001799900000000, 0.0012015200000000 ] - [ 0.0007393100000000, -0.0017833500000000, 0.0011686100000000 ] - [ 0.0008840800000000, 0.0016020300000000, 0.0008364200000000 ] - [ -0.0018773300000000, 0.0002120200000000, 0.0008360500000000 ] - [ -0.0027151300000000, -0.0010617100000000, 0.0011745100000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002111800000000, -0.0007920200000000, 0.0013119400000000 ] - [ 0.0001349900000000, 0.0001767800000000, 0.0012072700000000 ] - [ 0.0026210800000000, 0.0013392900000000, 0.0006869600000000 ] - [ 0.0054109100000000, -0.0056012100000000, 0.0008271200000000 ] - [ 0.0251931400000000, -0.0035545700000000, -0.0468824900000000 ] - [ 0.0011401600000000, -0.0001526300000000, -0.0018166900000000 ] - [ 0.0000136200000000, 0.0003623100000000, 0.0021214700000000 ] - [ -0.0001506400000000, 0.0001905400000000, 0.0013027500000000 ] - [ 0.0004252300000000, 0.0000143100000000, 0.0010394700000000 ] - [ 0.0004699400000000, 0.0006344400000000, 0.0010846200000000 ] - [ -0.0015886200000000, 0.0000904700000000, -0.0006609600000000 ] - [ -0.0016783600000000, 0.0000343400000000, -0.0011080200000000 ] - [ 0.0015890600000000, 0.0000745400000000, -0.0000679600000000 ] - [ 0.0000445900000000, -0.0000646700000000, -0.0007848800000000 ] - [ -0.0007878800000000, -0.0002237800000000, 0.0011590100000000 ] - [ -0.0004950900000000, -0.0003924200000000, 0.0008447400000000 ] - [ -0.0060295500000000, 0.0000896100000000, -0.0064310100000000 ] - [ -0.0003261000000000, -0.0001910100000000, -0.0022884900000000 ] - [ 0.0001138100000000, 0.0003017100000000, 0.0009335100000000 ] - [ -0.0000428400000000, 0.0002331500000000, 0.0005034400000000 ] - [ 0.0005141800000000, -0.0017352200000000, 0.0015199600000000 ] - [ 0.0004821500000000, 0.0008832100000000, 0.0007451700000000 ] - [ -0.0002652900000000, 0.0024200200000000, 0.0011786300000000 ] - [ -0.0018592100000000, -0.0051878800000000, 0.0030042700000000 ] - [ -0.0087766200000000, -0.0017106500000000, -0.0087964900000000 ] - [ -0.0018193600000000, 0.0000649400000000, -0.0026547200000000 ] - [ -0.0001045000000000, -0.0001466700000000, 0.0009697700000000 ] - [ -0.0001627900000000, -0.0002577000000000, 0.0004296000000000 ] - [ -0.0001100100000000, -0.0003741600000000, 0.0001366000000000 ] - [ -0.0002495500000000, 0.0006752400000000, 0.0004111100000000 ] - [ 0.0009858500000000, -0.0001085400000000, -0.0012800000000000 ] - [ 0.0010953600000000, 0.0000507000000000, -0.0012922800000000 ] - [ -0.0166185400000000, 0.0274539600000000, -0.0555067000000000 ] - [ 0.0001305000000000, 0.0015555100000000, -0.0002725000000000 ] - [ 0.0002818400000000, -0.0000252000000000, 0.0018533700000000 ] - [ 0.0001816800000000, -0.0008191200000000, 0.0009170900000000 ] - [ -0.0002120800000000, -0.0020162400000000, -0.0011065800000000 ] - [ -0.0047542700000000, 0.0056515300000000, 0.0005207600000000 ] - [ 0.0000748100000000, 0.0004003600000000, 0.0007843400000000 ] - [ 0.0003000200000000, 0.0002275000000000, 0.0010129400000000 ] - [ -0.0003541500000000, -0.0008102900000000, -0.0019504400000000 ] - [ -0.0001529600000000, -0.0000911400000000, -0.0011093100000000 ] - [ 0.0001566100000000, 0.0002244900000000, 0.0009937800000000 ] - [ 0.0002289100000000, 0.0005323300000000, 0.0005849100000000 ] - [ -0.0006606300000000, -0.0000794700000000, -0.0012141000000000 ] - [ -0.0008824800000000, 0.0013591800000000, -0.0019433400000000 ] - [ -0.0001826800000000, -0.0002139800000000, 0.0012505000000000 ] - [ -0.0001984900000000, -0.0001157400000000, 0.0012957300000000 ] - [ -0.0051954500000000, -0.0014313400000000, 0.0039698900000000 ] - [ 0.0006788600000000, 0.0006803500000000, -0.0003299900000000 ] - [ 0.0013092300000000, 0.0002519700000000, 0.0016004800000000 ] - [ 0.0006991400000000, -0.0004671500000000, 0.0012346600000000 ] - [ -0.0005097300000000, -0.0092046800000000, -0.0079770000000000 ] - [ -0.0016735000000000, -0.0058527000000000, -0.0059817600000000 ] - [ -0.0002147500000000, 0.0002037500000000, 0.0018364100000000 ] - [ -0.0001429500000000, 0.0003857500000000, 0.0017732500000000 ] - [ 0.0027658800000000, 0.0008364600000000, 0.0017447200000000 ] - [ 0.0005791400000000, -0.0006603700000000, -0.0005718700000000 ] - [ -0.0014438900000000, 0.0001678800000000, 0.0023749400000000 ] - [ -0.0003289900000000, 0.0001336400000000, 0.0009285600000000 ] - [ 0.0015268100000000, -0.0021839100000000, 0.0003958300000000 ] - [ 0.0000231200000000, 0.0013638300000000, -0.0010992000000000 ] - [ -0.0005972400000000, -0.0000733500000000, 0.0008347300000000 ] - [ -0.0006765900000000, -0.0006855000000000, 0.0009106200000000 ] - [ 0.0010927000000000, 0.0071564200000000, -0.0003168600000000 ] - [ 0.0002707200000000, -0.0051008900000000, 0.0007654600000000 ] - [ 0.0001513900000000, -0.0004568100000000, -0.0010640300000000 ] - [ 0.0001228300000000, -0.0000583600000000, -0.0013736900000000 ] - [ -0.0011665700000000, -0.0002151900000000, -0.0057605400000000 ] - [ -0.0002213100000000, -0.0003746000000000, 0.0002003700000000 ] - [ 0.0001730500000000, -0.0009678900000000, -0.0056962500000000 ] - [ -0.0001452400000000, -0.0000527500000000, -0.0005301400000000 ] - [ 0.0012702800000000, 0.0003702900000000, 0.0023509100000000 ] - [ 0.0013483600000000, -0.0010310700000000, 0.0027196300000000 ] - [ 0.0002262000000000, -0.0003202100000000, -0.0007178200000000 ] - [ 0.0002175000000000, -0.0003255700000000, -0.0007831600000000 ] - [ 0.0001039200000000, 0.0002356300000000, -0.0005043300000000 ] - [ -0.0001492800000000, 0.0003838500000000, 0.0000216800000000 ] - [ -0.0004323900000000, 0.0002376500000000, 0.0001817800000000 ] - [ -0.0003855500000000, 0.0003384200000000, 0.0000214300000000 ] - [ -0.0000590000000000, 0.0002194600000000, -0.0014626800000000 ] - [ -0.0001828900000000, 0.0002972600000000, -0.0004151400000000 ] - [ -0.0062113400000000, -0.0001158500000000, 0.0003625300000000 ] - [ -0.0009174100000000, 0.0005140200000000, 0.0005333800000000 ] - [ 0.0001017500000000, 0.0009412100000000, 0.0004924300000000 ] - [ 0.0003675300000000, -0.0003244000000000, 0.0004238900000000 ] - [ 0.0003123000000000, 0.0002258400000000, -0.0003630200000000 ] - [ 0.0003248000000000, 0.0003284400000000, -0.0004051900000000 ] - [ -0.0004106600000000, -0.0002581100000000, -0.0009940100000000 ] - [ -0.0002784500000000, -0.0002742400000000, -0.0003764500000000 ] - [ 0.0046875000000000, -0.0001651100000000, 0.0007666100000000 ] - [ 0.0003000800000000, -0.0002454700000000, 0.0004317600000000 ] - [ -0.0000376900000000, 0.0012028300000000, 0.0018936300000000 ] - [ -0.0004026400000000, -0.0001945500000000, 0.0019775000000000 ] - [ 0.0002286000000000, 0.0003152000000000, -0.0007428300000000 ] - [ 0.0002421500000000, 0.0003254600000000, -0.0007348300000000 ] - [ 0.0002484800000000, 0.0011213600000000, -0.0022230700000000 ] - [ 0.0000424700000000, -0.0002494200000000, -0.0019297500000000 ] - [ -0.0027564200000000, -0.0085841000000000, -0.0040052200000000 ] - [ -0.0021493600000000, 0.0230922200000000, -0.0005664400000000 ] - [ -0.0000910900000000, -0.0002490600000000, -0.0011175500000000 ] - [ -0.0001372800000000, -0.0007736000000000, -0.0011613100000000 ] - [ 0.0011501900000000, 0.0009052600000000, 0.0023867600000000 ] - [ 0.0011792000000000, -0.0004039300000000, 0.0029248800000000 ] - [ 0.0213843300000000, -0.0050398400000000, 0.0001655100000000 ] - [ -0.0011699200000000, 0.0010083300000000, 0.0025713500000000 ] - [ -0.0007369600000000, -0.0005038200000000, -0.0019391800000000 ] - [ -0.0002309500000000, -0.0005001900000000, -0.0011667200000000 ] - [ -0.0089290000000000, 0.0008934600000000, -0.0037747100000000 ] - [ 0.0003348900000000, -0.0007290100000000, 0.0029237200000000 ] - [ 0.0007395300000000, -0.0001192400000000, -0.0022218400000000 ] - [ 0.0003222000000000, 0.0008385300000000, -0.0010958000000000 ] - [ -0.0024019400000000, -0.0182878600000000, 0.1318368800000000 ] - [ 0.0002619100000000, 0.0003366800000000, 0.0027743100000000 ] - [ -0.0001645700000000, -0.0003191100000000, -0.0020993400000000 ] - [ -0.0002063600000000, -0.0004542700000000, -0.0013860000000000 ] - [ 0.0007490900000000, 0.0028157700000000, -0.0009279100000000 ] - [ 0.0006847100000000, -0.0012802300000000, -0.0016414400000000 ] - [ -0.0011653600000000, -0.0000521000000000, -0.0009310300000000 ] - [ -0.0016639300000000, 0.0006844400000000, -0.0016380400000000 ] - [ 0.0006240400000000, -0.0002487100000000, 0.0026013700000000 ] - [ -0.0001782400000000, 0.0004348800000000, 0.0011193800000000 ] - [ -0.0003160600000000, 0.0003587200000000, -0.0013378700000000 ] - [ -0.0002973900000000, 0.0004773700000000, -0.0009908900000000 ] - [ -0.0004285000000000, 0.0011181300000000, -0.0009655900000000 ] - [ -0.0005819100000000, -0.0022675900000000, -0.0006206700000000 ] - [ 0.0021900800000000, -0.0008760200000000, -0.0006171400000000 ] - [ 0.0030168500000000, 0.0004012600000000, -0.0009568200000000 ]