# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d6c805da-eaf2-4909-8d37-6e030538d503/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 Ba2TaN3 / C2/c (15) / materials id 17400](https://mdr.nims.go.jp/datasets/b959dbba-d243-4d38-a216-79f38b81c857) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.070943295000000, -5.905293130000000, -0.009113540000000 ] # a - [ 3.070943295000000, 5.905293130000000, -0.009113540000000 ] # b - [ -0.261373630000000, 0.000000000000000, 13.221253949999999 ] # c points: - symbol: N # 1 coordinates: [ 0.686900620000000, 0.866413740000000, 0.951115730000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.133586260000000, 0.313099380000000, 0.548884270000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.313099380000000, 0.133586260000000, 0.048884270000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.866413740000000, 0.686900620000000, 0.451115730000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.994015420000000, 0.005984580000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.005984580000000, 0.994015420000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.436559590000000, 0.563440410000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.563440410000000, 0.436559590000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.470929040000000, 0.154518280000000, 0.628608810000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.154518280000000, 0.470929040000000, 0.128608810000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.529070960000000, 0.845481720000000, 0.371391190000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.845481720000000, 0.529070960000000, 0.871391190000000 ] mass: 14.006700 - symbol: Ba # 13 coordinates: [ 0.553912010000000, 0.950908890000000, 0.141708290000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.355911590000000, 0.128765730000000, 0.423327870000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.128765730000000, 0.355911590000000, 0.923327870000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.644088410000000, 0.871234270000000, 0.576672130000000 ] mass: 137.327000 - symbol: Ba # 17 coordinates: [ 0.446087990000000, 0.049091110000000, 0.858291710000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.950908890000000, 0.553912010000000, 0.641708290000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.049091110000000, 0.446087990000000, 0.358291710000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.871234270000000, 0.644088410000000, 0.076672130000000 ] mass: 137.327000 - symbol: Ta # 21 coordinates: [ 0.736082600000000, 0.742119880000000, 0.333633870000000 ] mass: 180.947880 - symbol: Ta # 22 coordinates: [ 0.257880120000000, 0.263917400000000, 0.166366130000000 ] mass: 180.947880 - symbol: Ta # 23 coordinates: [ 0.263917400000000, 0.257880120000000, 0.666366130000000 ] mass: 180.947880 - symbol: Ta # 24 coordinates: [ 0.742119880000000, 0.736082600000000, 0.833633870000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.162825974920379, -0.084669801988305, 0.003218939465513 ] # a* - [ 0.162825974920379, 0.084669801988305, 0.003218939465513 ] # b* - [ 0.000224475082483, 0.000000000000000, 0.075640228653739 ] # c*unit_cell: lattice: - [ 6.141886590000000, 0.000000000000000, -0.018227080000000 ] # a - [ 0.000000000000000, 11.810586259999999, 0.000000000000000 ] # b - [ -0.261373630000000, 0.000000000000000, 13.221253949999999 ] # c points: - symbol: N # 1 coordinates: [ 0.776657180000000, 0.089756560000000, 0.951115730000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.223342820000000, 0.089756560000000, 0.548884270000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.723342820000000, 0.410243440000000, 0.048884270000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.276657180000000, 0.410243440000000, 0.451115730000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.005984580000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.500000000000000, 0.494015420000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.500000000000000, 0.063440410000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.436559590000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.812723660000000, 0.341794620000000, 0.628608810000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.312723660000000, 0.158205380000000, 0.128608810000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.687276340000000, 0.158205380000000, 0.371391190000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.187276340000000, 0.341794620000000, 0.871391190000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.276657180000000, 0.589756560000000, 0.951115730000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 14 coordinates: [ 0.723342820000000, 0.589756560000000, 0.548884270000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 15 coordinates: [ 0.223342820000000, 0.910243440000000, 0.048884270000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 16 coordinates: [ 0.776657180000000, 0.910243440000000, 0.451115730000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 17 coordinates: [ 0.500000000000000, 0.505984580000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 18 coordinates: [ 0.000000000000000, 0.994015420000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 19 coordinates: [ 0.000000000000000, 0.563440410000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 20 coordinates: [ 0.500000000000000, 0.936559590000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 21 coordinates: [ 0.312723660000000, 0.841794620000000, 0.628608810000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 22 coordinates: [ 0.812723660000000, 0.658205380000000, 0.128608810000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 23 coordinates: [ 0.187276340000000, 0.658205380000000, 0.371391190000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 24 coordinates: [ 0.687276340000000, 0.841794620000000, 0.871391190000000 ] mass: 14.006700 reduced_to: 12 - symbol: Ba # 25 coordinates: [ 0.752410450000000, 0.198498440000000, 0.141708290000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.742338660000000, 0.386427070000000, 0.423327870000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 27 coordinates: [ 0.242338660000000, 0.113572930000000, 0.923327870000000 ] mass: 137.327000 reduced_to: 27 - symbol: Ba # 28 coordinates: [ 0.757661340000000, 0.113572930000000, 0.576672130000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 29 coordinates: [ 0.747589550000000, 0.301501560000000, 0.858291710000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.252410450000000, 0.301501560000000, 0.641708290000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 31 coordinates: [ 0.247589550000000, 0.198498440000000, 0.358291710000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 32 coordinates: [ 0.257661340000000, 0.386427070000000, 0.076672130000000 ] mass: 137.327000 reduced_to: 32 - symbol: Ba # 33 coordinates: [ 0.252410450000000, 0.698498440000000, 0.141708290000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 34 coordinates: [ 0.242338660000000, 0.886427070000000, 0.423327870000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 35 coordinates: [ 0.742338660000000, 0.613572930000000, 0.923327870000000 ] mass: 137.327000 reduced_to: 27 - symbol: Ba # 36 coordinates: [ 0.257661340000000, 0.613572930000000, 0.576672130000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 37 coordinates: [ 0.247589550000000, 0.801501560000000, 0.858291710000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 38 coordinates: [ 0.752410450000000, 0.801501560000000, 0.641708290000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 39 coordinates: [ 0.747589550000000, 0.698498440000000, 0.358291710000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 40 coordinates: [ 0.757661340000000, 0.886427070000000, 0.076672130000000 ] mass: 137.327000 reduced_to: 32 - symbol: Ta # 41 coordinates: [ 0.739101240000000, 0.003018640000000, 0.333633870000000 ] mass: 180.947880 reduced_to: 41 - symbol: Ta # 42 coordinates: [ 0.260898760000000, 0.003018640000000, 0.166366130000000 ] mass: 180.947880 reduced_to: 42 - symbol: Ta # 43 coordinates: [ 0.760898760000000, 0.496981360000000, 0.666366130000000 ] mass: 180.947880 reduced_to: 43 - symbol: Ta # 44 coordinates: [ 0.239101240000000, 0.496981360000000, 0.833633870000000 ] mass: 180.947880 reduced_to: 44 - symbol: Ta # 45 coordinates: [ 0.239101240000000, 0.503018640000000, 0.333633870000000 ] mass: 180.947880 reduced_to: 41 - symbol: Ta # 46 coordinates: [ 0.760898760000000, 0.503018640000000, 0.166366130000000 ] mass: 180.947880 reduced_to: 42 - symbol: Ta # 47 coordinates: [ 0.260898760000000, 0.996981360000000, 0.666366130000000 ] mass: 180.947880 reduced_to: 43 - symbol: Ta # 48 coordinates: [ 0.739101240000000, 0.996981360000000, 0.833633870000000 ] mass: 180.947880 reduced_to: 44supercell: lattice: - [ 12.283773180000001, 0.000000000000000, -0.036454160000000 ] # a - [ 0.000000000000000, 11.810586259999999, 0.000000000000000 ] # b - [ -0.261373630000000, 0.000000000000000, 13.221253949999999 ] # c points: - symbol: N # 1 coordinates: [ 0.388328590000000, 0.089756560000000, 0.951115730000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.888328590000000, 0.089756560000000, 0.951115730000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.111671410000000, 0.089756560000000, 0.548884270000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.611671410000000, 0.089756560000000, 0.548884270000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 5 coordinates: [ 0.361671410000000, 0.410243440000000, 0.048884270000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.861671410000000, 0.410243440000000, 0.048884270000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.138328590000000, 0.410243440000000, 0.451115730000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.638328590000000, 0.410243440000000, 0.451115730000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.005984580000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.500000000000000, 0.005984580000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.250000000000000, 0.494015420000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.750000000000000, 0.494015420000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 13 coordinates: [ 0.250000000000000, 0.063440410000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.750000000000000, 0.063440410000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.000000000000000, 0.436559590000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.500000000000000, 0.436559590000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 17 coordinates: [ 0.406361830000000, 0.341794620000000, 0.628608810000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.906361830000000, 0.341794620000000, 0.628608810000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.156361830000000, 0.158205380000000, 0.128608810000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.656361830000000, 0.158205380000000, 0.128608810000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 21 coordinates: [ 0.343638170000000, 0.158205380000000, 0.371391190000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.843638170000000, 0.158205380000000, 0.371391190000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 23 coordinates: [ 0.093638170000000, 0.341794620000000, 0.871391190000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.593638170000000, 0.341794620000000, 0.871391190000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 25 coordinates: [ 0.138328590000000, 0.589756560000000, 0.951115730000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 26 coordinates: [ 0.638328590000000, 0.589756560000000, 0.951115730000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 27 coordinates: [ 0.361671410000000, 0.589756560000000, 0.548884270000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 28 coordinates: [ 0.861671410000000, 0.589756560000000, 0.548884270000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 29 coordinates: [ 0.111671410000000, 0.910243440000000, 0.048884270000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 30 coordinates: [ 0.611671410000000, 0.910243440000000, 0.048884270000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 31 coordinates: [ 0.388328590000000, 0.910243440000000, 0.451115730000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 32 coordinates: [ 0.888328590000000, 0.910243440000000, 0.451115730000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 33 coordinates: [ 0.250000000000000, 0.505984580000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 34 coordinates: [ 0.750000000000000, 0.505984580000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 35 coordinates: [ 0.000000000000000, 0.994015420000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 36 coordinates: [ 0.500000000000000, 0.994015420000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 37 coordinates: [ 0.000000000000000, 0.563440410000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 38 coordinates: [ 0.500000000000000, 0.563440410000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 39 coordinates: [ 0.250000000000000, 0.936559590000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 40 coordinates: [ 0.750000000000000, 0.936559590000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 41 coordinates: [ 0.156361830000000, 0.841794620000000, 0.628608810000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 42 coordinates: [ 0.656361830000000, 0.841794620000000, 0.628608810000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 43 coordinates: [ 0.406361830000000, 0.658205380000000, 0.128608810000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 44 coordinates: [ 0.906361830000000, 0.658205380000000, 0.128608810000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 45 coordinates: [ 0.093638170000000, 0.658205380000000, 0.371391190000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 46 coordinates: [ 0.593638170000000, 0.658205380000000, 0.371391190000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 47 coordinates: [ 0.343638170000000, 0.841794620000000, 0.871391190000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 48 coordinates: [ 0.843638170000000, 0.841794620000000, 0.871391190000000 ] mass: 14.006700 reduced_to: 23 - symbol: Ba # 49 coordinates: [ 0.376205225000000, 0.198498440000000, 0.141708290000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.876205225000000, 0.198498440000000, 0.141708290000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 51 coordinates: [ 0.371169330000000, 0.386427070000000, 0.423327870000000 ] mass: 137.327000 reduced_to: 51 - symbol: Ba # 52 coordinates: [ 0.871169330000000, 0.386427070000000, 0.423327870000000 ] mass: 137.327000 reduced_to: 51 - symbol: Ba # 53 coordinates: [ 0.121169330000000, 0.113572930000000, 0.923327870000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 54 coordinates: [ 0.621169330000000, 0.113572930000000, 0.923327870000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 55 coordinates: [ 0.378830670000000, 0.113572930000000, 0.576672130000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 56 coordinates: [ 0.878830670000000, 0.113572930000000, 0.576672130000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 57 coordinates: [ 0.373794775000000, 0.301501560000000, 0.858291710000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.873794775000000, 0.301501560000000, 0.858291710000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 59 coordinates: [ 0.126205225000000, 0.301501560000000, 0.641708290000000 ] mass: 137.327000 reduced_to: 59 - symbol: Ba # 60 coordinates: [ 0.626205225000000, 0.301501560000000, 0.641708290000000 ] mass: 137.327000 reduced_to: 59 - symbol: Ba # 61 coordinates: [ 0.123794775000000, 0.198498440000000, 0.358291710000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.623794775000000, 0.198498440000000, 0.358291710000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 63 coordinates: [ 0.128830670000000, 0.386427070000000, 0.076672130000000 ] mass: 137.327000 reduced_to: 63 - symbol: Ba # 64 coordinates: [ 0.628830670000000, 0.386427070000000, 0.076672130000000 ] mass: 137.327000 reduced_to: 63 - symbol: Ba # 65 coordinates: [ 0.126205225000000, 0.698498440000000, 0.141708290000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 66 coordinates: [ 0.626205225000000, 0.698498440000000, 0.141708290000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 67 coordinates: [ 0.121169330000000, 0.886427070000000, 0.423327870000000 ] mass: 137.327000 reduced_to: 51 - symbol: Ba # 68 coordinates: [ 0.621169330000000, 0.886427070000000, 0.423327870000000 ] mass: 137.327000 reduced_to: 51 - symbol: Ba # 69 coordinates: [ 0.371169330000000, 0.613572930000000, 0.923327870000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 70 coordinates: [ 0.871169330000000, 0.613572930000000, 0.923327870000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 71 coordinates: [ 0.128830670000000, 0.613572930000000, 0.576672130000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 72 coordinates: [ 0.628830670000000, 0.613572930000000, 0.576672130000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 73 coordinates: [ 0.123794775000000, 0.801501560000000, 0.858291710000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 74 coordinates: [ 0.623794775000000, 0.801501560000000, 0.858291710000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 75 coordinates: [ 0.376205225000000, 0.801501560000000, 0.641708290000000 ] mass: 137.327000 reduced_to: 59 - symbol: Ba # 76 coordinates: [ 0.876205225000000, 0.801501560000000, 0.641708290000000 ] mass: 137.327000 reduced_to: 59 - symbol: Ba # 77 coordinates: [ 0.373794775000000, 0.698498440000000, 0.358291710000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 78 coordinates: [ 0.873794775000000, 0.698498440000000, 0.358291710000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 79 coordinates: [ 0.378830670000000, 0.886427070000000, 0.076672130000000 ] mass: 137.327000 reduced_to: 63 - symbol: Ba # 80 coordinates: [ 0.878830670000000, 0.886427070000000, 0.076672130000000 ] mass: 137.327000 reduced_to: 63 - symbol: Ta # 81 coordinates: [ 0.369550620000000, 0.003018640000000, 0.333633870000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 82 coordinates: [ 0.869550620000000, 0.003018640000000, 0.333633870000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 83 coordinates: [ 0.130449380000000, 0.003018640000000, 0.166366130000000 ] mass: 180.947880 reduced_to: 83 - symbol: Ta # 84 coordinates: [ 0.630449380000000, 0.003018640000000, 0.166366130000000 ] mass: 180.947880 reduced_to: 83 - symbol: Ta # 85 coordinates: [ 0.380449380000000, 0.496981360000000, 0.666366130000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 86 coordinates: [ 0.880449380000000, 0.496981360000000, 0.666366130000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 87 coordinates: [ 0.119550620000000, 0.496981360000000, 0.833633870000000 ] mass: 180.947880 reduced_to: 87 - symbol: Ta # 88 coordinates: [ 0.619550620000000, 0.496981360000000, 0.833633870000000 ] mass: 180.947880 reduced_to: 87 - symbol: Ta # 89 coordinates: [ 0.119550620000000, 0.503018640000000, 0.333633870000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 90 coordinates: [ 0.619550620000000, 0.503018640000000, 0.333633870000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 91 coordinates: [ 0.380449380000000, 0.503018640000000, 0.166366130000000 ] mass: 180.947880 reduced_to: 83 - symbol: Ta # 92 coordinates: [ 0.880449380000000, 0.503018640000000, 0.166366130000000 ] mass: 180.947880 reduced_to: 83 - symbol: Ta # 93 coordinates: [ 0.130449380000000, 0.996981360000000, 0.666366130000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 94 coordinates: [ 0.630449380000000, 0.996981360000000, 0.666366130000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 95 coordinates: [ 0.369550620000000, 0.996981360000000, 0.833633870000000 ] mass: 180.947880 reduced_to: 87 - symbol: Ta # 96 coordinates: [ 0.869550620000000, 0.996981360000000, 0.833633870000000 ] mass: 180.947880 reduced_to: 87displacements:- atom: 1 displacement: [ 0.0099999559650255, 0.0000000000000000, -0.0000296765488421 ] forces: - [ -0.0383199000000000, -0.0068190800000000, -0.0163533800000000 ] - [ 0.0058280200000000, 0.0055223700000000, 0.0017902600000000 ] - [ -0.0003148400000000, 0.0053974300000000, -0.0020120100000000 ] - [ -0.0006797500000000, 0.0057329600000000, -0.0022852800000000 ] - [ -0.0012512100000000, -0.0060421300000000, -0.0023762600000000 ] - [ -0.0001439000000000, -0.0054927600000000, -0.0021627300000000 ] - [ 0.0005592300000000, -0.0058461000000000, 0.0022997400000000 ] - [ 0.0005579100000000, -0.0054803700000000, 0.0022554500000000 ] - [ 0.0021510200000000, 0.0013396700000000, -0.0002815500000000 ] - [ -0.0104970200000000, -0.0057106500000000, -0.0029560500000000 ] - [ -0.0000815400000000, -0.0011428900000000, -0.0001109900000000 ] - [ 0.0002527700000000, -0.0010501000000000, 0.0001347000000000 ] - [ -0.0000804500000000, 0.0041064200000000, 0.0075153600000000 ] - [ 0.0015968100000000, -0.0034925200000000, -0.0016466300000000 ] - [ 0.0003960500000000, 0.0026232600000000, 0.0000434400000000 ] - [ -0.0005630800000000, 0.0026205000000000, -0.0000342300000000 ] - [ -0.0001552300000000, -0.0007680400000000, 0.0002026500000000 ] - [ 0.0002858500000000, -0.0007321400000000, 0.0001179000000000 ] - [ 0.0022906700000000, 0.0005198100000000, -0.0033259300000000 ] - [ 0.0024356600000000, 0.0010143200000000, 0.0031194600000000 ] - [ -0.0002642100000000, 0.0010512500000000, -0.0001692900000000 ] - [ 0.0002963000000000, 0.0006871700000000, 0.0000672200000000 ] - [ 0.0005001900000000, -0.0025436400000000, 0.0005206100000000 ] - [ -0.0004149600000000, 0.0029525700000000, -0.0013679200000000 ] - [ 0.0006366600000000, 0.0058163700000000, 0.0022254400000000 ] - [ 0.0006333600000000, 0.0058319000000000, 0.0024938800000000 ] - [ -0.0005417300000000, 0.0057793900000000, -0.0022923600000000 ] - [ -0.0004928000000000, 0.0057345700000000, -0.0022722100000000 ] - [ 0.0011082500000000, -0.0044960600000000, -0.0033312200000000 ] - [ 0.0024350500000000, -0.0088816600000000, 0.0011326100000000 ] - [ 0.0003106700000000, -0.0058184200000000, 0.0024927800000000 ] - [ 0.0007497700000000, -0.0057996500000000, 0.0024213400000000 ] - [ -0.0006147300000000, 0.0014987100000000, 0.0001163400000000 ] - [ 0.0007903100000000, 0.0010961600000000, -0.0005367600000000 ] - [ 0.0016169900000000, -0.0008892200000000, -0.0009117900000000 ] - [ -0.0020947600000000, -0.0013602000000000, 0.0013144100000000 ] - [ 0.0005376700000000, -0.0027776500000000, 0.0003413200000000 ] - [ -0.0009416100000000, -0.0025513600000000, -0.0003844200000000 ] - [ -0.0011219900000000, 0.0030179600000000, -0.0007283700000000 ] - [ 0.0014859300000000, 0.0025684900000000, 0.0013664600000000 ] - [ 0.0002921800000000, -0.0003461700000000, 0.0004527300000000 ] - [ 0.0003385400000000, -0.0004245500000000, -0.0000842400000000 ] - [ -0.0002486400000000, 0.0010575200000000, 0.0000416400000000 ] - [ 0.0004543400000000, 0.0007506500000000, 0.0001085800000000 ] - [ 0.0000812900000000, 0.0007445800000000, -0.0001706600000000 ] - [ -0.0001726900000000, 0.0006025300000000, 0.0000325100000000 ] - [ -0.0009112700000000, 0.0034355800000000, 0.0006012100000000 ] - [ 0.0004148100000000, -0.0007586300000000, -0.0001970800000000 ] - [ 0.0051953300000000, -0.0007538400000000, -0.0006091100000000 ] - [ -0.0016592200000000, -0.0007392200000000, -0.0007868700000000 ] - [ 0.0009048500000000, 0.0023599300000000, 0.0025093800000000 ] - [ 0.0005916700000000, 0.0022537500000000, 0.0024573200000000 ] - [ -0.0076472100000000, -0.0016088400000000, 0.0024164500000000 ] - [ 0.0001221100000000, -0.0030085600000000, 0.0026551600000000 ] - [ -0.0003584500000000, -0.0024330300000000, -0.0026971000000000 ] - [ -0.0010961400000000, -0.0022813400000000, -0.0024777700000000 ] - [ 0.0046590800000000, 0.0001799400000000, 0.0012208700000000 ] - [ -0.0012441100000000, 0.0003651600000000, 0.0008607900000000 ] - [ -0.0003473000000000, 0.0008208400000000, -0.0009290300000000 ] - [ -0.0001057500000000, 0.0005853600000000, -0.0003101100000000 ] - [ 0.0001260100000000, -0.0005652100000000, 0.0011408000000000 ] - [ 0.0003740700000000, -0.0008826300000000, 0.0002015400000000 ] - [ -0.0012207200000000, 0.0033236600000000, -0.0020716000000000 ] - [ -0.0011121700000000, 0.0008815700000000, -0.0033009700000000 ] - [ -0.0003531600000000, -0.0010306300000000, -0.0004448200000000 ] - [ -0.0000384200000000, 0.0000197800000000, -0.0011157000000000 ] - [ 0.0007185000000000, 0.0022675500000000, 0.0024282800000000 ] - [ 0.0008121100000000, 0.0023720500000000, 0.0022634600000000 ] - [ 0.0012143500000000, -0.0030121800000000, 0.0026485100000000 ] - [ 0.0003674200000000, -0.0022806200000000, 0.0025246300000000 ] - [ -0.0007996700000000, -0.0024545200000000, -0.0025403900000000 ] - [ -0.0007036500000000, -0.0023032300000000, -0.0024884100000000 ] - [ -0.0007498100000000, -0.0001176600000000, 0.0002121100000000 ] - [ -0.0000170400000000, 0.0019610800000000, 0.0017715200000000 ] - [ 0.0001283800000000, 0.0002816900000000, -0.0014589700000000 ] - [ -0.0005689200000000, 0.0006836100000000, -0.0007667500000000 ] - [ 0.0004778500000000, -0.0006613000000000, 0.0007304400000000 ] - [ -0.0000535900000000, -0.0006352200000000, 0.0006670000000000 ] - [ 0.0041667100000000, 0.0023328500000000, -0.0017764700000000 ] - [ -0.0018847500000000, 0.0023879300000000, -0.0024501500000000 ] - [ 0.0007861600000000, 0.0016506100000000, -0.0021681200000000 ] - [ -0.0017444400000000, 0.0016852000000000, -0.0020632600000000 ] - [ -0.0005861300000000, 0.0000488400000000, 0.0038942700000000 ] - [ -0.0004234800000000, 0.0024367500000000, -0.0020776400000000 ] - [ 0.0005537800000000, -0.0015978000000000, 0.0019654500000000 ] - [ -0.0000531300000000, -0.0017818600000000, 0.0020093300000000 ] - [ -0.0001801100000000, -0.0012289100000000, -0.0024514500000000 ] - [ -0.0004838800000000, -0.0028340200000000, -0.0013994600000000 ] - [ -0.0005485900000000, 0.0017485600000000, -0.0019189900000000 ] - [ -0.0002976100000000, 0.0018362100000000, -0.0019521100000000 ] - [ 0.0006749300000000, 0.0019387200000000, 0.0020470300000000 ] - [ 0.0000935600000000, 0.0017079400000000, 0.0018197600000000 ] - [ -0.0018143600000000, -0.0017910100000000, 0.0014190900000000 ] - [ -0.0001999000000000, -0.0025681900000000, 0.0025411300000000 ] - [ 0.0376222000000000, 0.0094715300000000, 0.0123337000000000 ] - [ -0.0024273300000000, -0.0013094500000000, -0.0016994700000000 ]- atom: 1 displacement: [ -0.0099999559650255, 0.0000000000000000, 0.0000296765488421 ] forces: - [ 0.0387453500000000, 0.0177713800000000, 0.0203549700000000 ] - [ -0.0047342300000000, 0.0058497600000000, 0.0027350400000000 ] - [ -0.0007685100000000, 0.0059833800000000, -0.0025067100000000 ] - [ -0.0004100600000000, 0.0056522500000000, -0.0022417200000000 ] - [ 0.0001676600000000, -0.0053498900000000, -0.0021576600000000 ] - [ -0.0009411200000000, -0.0058866900000000, -0.0023617800000000 ] - [ 0.0005281700000000, -0.0055388800000000, 0.0022309200000000 ] - [ 0.0005270900000000, -0.0059030200000000, 0.0022724300000000 ] - [ -0.0021332800000000, 0.0008019500000000, 0.0002578300000000 ] - [ 0.0104039100000000, 0.0078464900000000, 0.0029422100000000 ] - [ 0.0000893800000000, -0.0010041800000000, 0.0001077000000000 ] - [ -0.0002561700000000, -0.0010957200000000, -0.0001312300000000 ] - [ 0.0002151000000000, -0.0096462300000000, -0.0075285900000000 ] - [ -0.0015877100000000, -0.0019716800000000, 0.0016050100000000 ] - [ -0.0003919800000000, 0.0028300700000000, -0.0000394500000000 ] - [ 0.0005532700000000, 0.0028308100000000, 0.0000312100000000 ] - [ 0.0002572000000000, -0.0006454400000000, 0.0000043200000000 ] - [ -0.0001766600000000, -0.0006768300000000, 0.0000836200000000 ] - [ -0.0021980800000000, 0.0008980300000000, 0.0035671000000000 ] - [ -0.0023155400000000, 0.0003968400000000, -0.0028813300000000 ] - [ 0.0001596600000000, 0.0003703800000000, -0.0000402700000000 ] - [ -0.0004025100000000, 0.0007253500000000, -0.0002673300000000 ] - [ -0.0005993700000000, 0.0011582200000000, -0.0007333000000000 ] - [ 0.0002927900000000, -0.0043262100000000, 0.0011542300000000 ] - [ 0.0004552900000000, 0.0055768700000000, 0.0023038300000000 ] - [ 0.0004503800000000, 0.0055573900000000, 0.0020366700000000 ] - [ -0.0005453000000000, 0.0056091700000000, -0.0022349100000000 ] - [ -0.0005937700000000, 0.0056513100000000, -0.0022561900000000 ] - [ -0.0022007000000000, -0.0069107800000000, -0.0011931800000000 ] - [ -0.0035111100000000, -0.0025430800000000, -0.0056357600000000 ] - [ 0.0007739200000000, -0.0055695500000000, 0.0020400200000000 ] - [ 0.0003382400000000, -0.0055893100000000, 0.0021112600000000 ] - [ 0.0006258100000000, 0.0006455000000000, -0.0001144300000000 ] - [ -0.0007874400000000, 0.0010508100000000, 0.0005326300000000 ] - [ -0.0016176000000000, -0.0012593000000000, 0.0009162000000000 ] - [ 0.0020721900000000, -0.0007885100000000, -0.0013081100000000 ] - [ -0.0005346800000000, -0.0026720600000000, -0.0003420200000000 ] - [ 0.0009295800000000, -0.0028970200000000, 0.0003814300000000 ] - [ 0.0011356300000000, 0.0024288600000000, 0.0007301900000000 ] - [ -0.0014822700000000, 0.0028811300000000, -0.0013573300000000 ] - [ -0.0001818000000000, -0.0010560700000000, -0.0002434600000000 ] - [ -0.0002382700000000, -0.0009857000000000, 0.0002879900000000 ] - [ 0.0003460300000000, 0.0003698900000000, 0.0001581100000000 ] - [ -0.0003468100000000, 0.0006574800000000, 0.0000945500000000 ] - [ -0.0001853000000000, 0.0006655300000000, -0.0000307400000000 ] - [ 0.0000640700000000, 0.0008076100000000, -0.0002348400000000 ] - [ 0.0008571500000000, -0.0046891200000000, -0.0009252300000000 ] - [ -0.0005204000000000, -0.0006636700000000, -0.0000070200000000 ] - [ -0.0056503300000000, -0.0006329800000000, -0.0008952900000000 ] - [ 0.0012070700000000, -0.0006233800000000, -0.0006838400000000 ] - [ 0.0006131400000000, 0.0022707800000000, 0.0024839500000000 ] - [ 0.0009253800000000, 0.0023740500000000, 0.0025352600000000 ] - [ 0.0091298200000000, -0.0030223000000000, 0.0025794600000000 ] - [ 0.0018135100000000, -0.0015860100000000, 0.0022826800000000 ] - [ -0.0011547200000000, -0.0022010700000000, -0.0023004500000000 ] - [ -0.0004242000000000, -0.0023486100000000, -0.0025130600000000 ] - [ -0.0041965000000000, 0.0011811100000000, 0.0002571000000000 ] - [ 0.0016820000000000, 0.0009779200000000, 0.0006115200000000 ] - [ -0.0001069000000000, 0.0005418800000000, -0.0005378100000000 ] - [ -0.0003362000000000, 0.0007721400000000, -0.0011501700000000 ] - [ 0.0003153400000000, -0.0007938800000000, 0.0003186200000000 ] - [ 0.0000775600000000, -0.0004779200000000, 0.0012593100000000 ] - [ -0.0003007500000000, 0.0012950600000000, -0.0029258700000000 ] - [ -0.0004019700000000, 0.0037335300000000, -0.0017002600000000 ] - [ -0.0001010000000000, -0.0003263600000000, -0.0010196200000000 ] - [ -0.0004017400000000, -0.0013737400000000, -0.0003509700000000 ] - [ 0.0007962100000000, 0.0023619800000000, 0.0025605700000000 ] - [ 0.0007079900000000, 0.0022582300000000, 0.0027277600000000 ] - [ 0.0003054900000000, -0.0016326000000000, 0.0023518000000000 ] - [ 0.0011481600000000, -0.0023481500000000, 0.0024700300000000 ] - [ -0.0007207000000000, -0.0021770000000000, -0.0024554700000000 ] - [ -0.0008118100000000, -0.0023263800000000, -0.0025051700000000 ] - [ 0.0011699100000000, 0.0014850200000000, 0.0012593800000000 ] - [ 0.0004747500000000, -0.0005878000000000, -0.0002977900000000 ] - [ -0.0005710800000000, 0.0010688400000000, -0.0000293300000000 ] - [ 0.0001197500000000, 0.0006786600000000, -0.0006969000000000 ] - [ -0.0000299400000000, -0.0006979500000000, 0.0007351600000000 ] - [ 0.0004996100000000, -0.0007225200000000, 0.0007965100000000 ] - [ -0.0056716700000000, 0.0023029900000000, -0.0032019700000000 ] - [ 0.0003641600000000, 0.0022470600000000, -0.0025453700000000 ] - [ -0.0016233300000000, 0.0018469400000000, -0.0017023000000000 ] - [ 0.0009014700000000, 0.0018223800000000, -0.0018072300000000 ] - [ 0.0014339400000000, 0.0034739300000000, -0.0000495700000000 ] - [ 0.0012643500000000, 0.0010830200000000, 0.0059092300000000 ] - [ 0.0002910300000000, -0.0019078500000000, 0.0019003400000000 ] - [ 0.0008919000000000, -0.0017266800000000, 0.0018570700000000 ] - [ -0.0006706200000000, -0.0022875100000000, -0.0014101600000000 ] - [ -0.0003547300000000, -0.0006849800000000, -0.0024606300000000 ] - [ -0.0002986100000000, 0.0017587400000000, -0.0019460600000000 ] - [ -0.0005392600000000, 0.0016719300000000, -0.0019119100000000 ] - [ 0.0001672400000000, 0.0015683200000000, 0.0018242600000000 ] - [ 0.0007477700000000, 0.0017982900000000, 0.0020412100000000 ] - [ 0.0026188000000000, -0.0017324300000000, 0.0024296600000000 ] - [ 0.0010771000000000, -0.0009319800000000, 0.0013247800000000 ] - [ -0.0382733200000000, -0.0125918400000000, -0.0154423800000000 ] - [ 0.0015687400000000, -0.0021783900000000, -0.0021429300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0117901500000000, -0.1079742000000000, -0.0907832700000000 ] - [ 0.0003760700000000, 0.0045292500000000, 0.0010752200000000 ] - [ -0.0002457400000000, 0.0045236800000000, -0.0005375400000000 ] - [ -0.0005782400000000, 0.0038510000000000, -0.0006076300000000 ] - [ -0.0008781500000000, 0.0002131200000000, 0.0022553800000000 ] - [ -0.0003450100000000, -0.0054969400000000, -0.0020270300000000 ] - [ 0.0003318000000000, -0.0058776200000000, 0.0025925200000000 ] - [ 0.0006985000000000, -0.0058770700000000, 0.0024498700000000 ] - [ 0.0017454700000000, 0.0009579600000000, -0.0012502400000000 ] - [ -0.0199105700000000, -0.0040477900000000, 0.0087005500000000 ] - [ -0.0009354400000000, -0.0008551700000000, 0.0004580300000000 ] - [ 0.0001960000000000, -0.0009654600000000, 0.0000457200000000 ] - [ 0.0171729900000000, -0.0156863500000000, 0.0057589200000000 ] - [ -0.0015765200000000, -0.0037518200000000, -0.0018155200000000 ] - [ -0.0001605100000000, 0.0027762800000000, 0.0001486600000000 ] - [ 0.0010243800000000, 0.0032162800000000, 0.0007287600000000 ] - [ 0.0003854200000000, -0.0005738400000000, -0.0027311600000000 ] - [ 0.0002117200000000, -0.0012118600000000, -0.0000951000000000 ] - [ -0.0031431900000000, -0.0020699000000000, 0.0016222100000000 ] - [ 0.0012550500000000, -0.0016120300000000, 0.0014704200000000 ] - [ -0.0003083500000000, -0.0016726800000000, 0.0022215400000000 ] - [ -0.0000074500000000, 0.0003396600000000, 0.0002028100000000 ] - [ -0.0014891000000000, 0.0000058100000000, -0.0007468200000000 ] - [ 0.0048338700000000, 0.0024592500000000, -0.0011806700000000 ] - [ 0.0006797500000000, 0.0073556200000000, 0.0026486000000000 ] - [ 0.0006685700000000, 0.0073567600000000, 0.0033062200000000 ] - [ -0.0006309400000000, 0.0073815000000000, -0.0029071700000000 ] - [ -0.0005859100000000, 0.0062093100000000, -0.0024785900000000 ] - [ 0.0006597700000000, -0.0065582200000000, -0.0042125400000000 ] - [ -0.0037211100000000, -0.0061578400000000, -0.0046053400000000 ] - [ 0.0006725400000000, -0.0063604300000000, 0.0036769800000000 ] - [ 0.0006496700000000, -0.0056548900000000, 0.0027620200000000 ] - [ -0.0022981900000000, 0.0035587100000000, -0.0014212900000000 ] - [ 0.0009751200000000, 0.0013018800000000, -0.0008123200000000 ] - [ -0.0002351800000000, -0.0013341100000000, 0.0002989100000000 ] - [ 0.0000268800000000, -0.0020623800000000, -0.0006488200000000 ] - [ -0.0004797400000000, -0.0022271200000000, -0.0004280800000000 ] - [ -0.0001966400000000, -0.0012863100000000, -0.0005976600000000 ] - [ 0.0009222700000000, 0.0019534700000000, -0.0008487200000000 ] - [ -0.0001038800000000, 0.0025565300000000, -0.0000489000000000 ] - [ 0.0003782300000000, 0.0013265500000000, 0.0010528000000000 ] - [ -0.0005210500000000, 0.0014012700000000, 0.0005730900000000 ] - [ -0.0001778300000000, 0.0060290000000000, -0.0010601300000000 ] - [ 0.0001466000000000, 0.0012671600000000, -0.0000024000000000 ] - [ -0.0001375800000000, 0.0013342900000000, -0.0000152100000000 ] - [ 0.0000008100000000, 0.0014014000000000, 0.0000274300000000 ] - [ 0.0030052000000000, 0.0173073300000000, 0.0018149400000000 ] - [ -0.0001728200000000, -0.0006617100000000, -0.0002222400000000 ] - [ 0.0005941800000000, 0.0037855200000000, -0.0036590000000000 ] - [ -0.0002253300000000, -0.0003887900000000, -0.0008494600000000 ] - [ 0.0008645500000000, 0.0023852000000000, 0.0022904100000000 ] - [ 0.0007391100000000, 0.0025303800000000, 0.0023816400000000 ] - [ 0.0029880000000000, 0.0008620700000000, 0.0045882100000000 ] - [ -0.0001296600000000, 0.0033573500000000, 0.0043897600000000 ] - [ -0.0008047100000000, -0.0010034400000000, -0.0036478600000000 ] - [ -0.0007637000000000, -0.0018356100000000, -0.0028140300000000 ] - [ -0.0006033000000000, 0.0080014000000000, 0.0003864300000000 ] - [ -0.0000353000000000, 0.0010880600000000, 0.0009228000000000 ] - [ 0.0000136100000000, 0.0019365000000000, -0.0005281700000000 ] - [ -0.0007338800000000, 0.0016830300000000, -0.0000622200000000 ] - [ 0.0006632200000000, -0.0002443700000000, 0.0000841100000000 ] - [ -0.0001368900000000, -0.0000821400000000, 0.0000399400000000 ] - [ 0.0006932300000000, 0.0014562300000000, -0.0029846600000000 ] - [ -0.0022905200000000, 0.0011910200000000, -0.0037020100000000 ] - [ -0.0006189800000000, -0.0014617500000000, -0.0003215200000000 ] - [ 0.0001952700000000, -0.0016224800000000, -0.0004090900000000 ] - [ 0.0007422200000000, 0.0020372300000000, 0.0018692200000000 ] - [ 0.0007251600000000, 0.0019669700000000, 0.0019222800000000 ] - [ 0.0010103600000000, -0.0071542700000000, 0.0030287600000000 ] - [ 0.0006094500000000, -0.0029592100000000, 0.0025792100000000 ] - [ -0.0007160900000000, -0.0030862700000000, -0.0025271900000000 ] - [ -0.0008388500000000, -0.0029771600000000, -0.0025519400000000 ] - [ -0.0024741900000000, -0.0004194500000000, 0.0009891200000000 ] - [ 0.0020535400000000, -0.0007981500000000, 0.0009453800000000 ] - [ -0.0001921000000000, -0.0014291000000000, -0.0036196900000000 ] - [ -0.0002066100000000, 0.0001071000000000, -0.0009541900000000 ] - [ 0.0002300500000000, -0.0013557600000000, 0.0006256500000000 ] - [ 0.0002176000000000, -0.0010214700000000, 0.0005901900000000 ] - [ 0.0002643900000000, 0.0031919200000000, 0.0034941800000000 ] - [ -0.0007085200000000, 0.0022807200000000, -0.0023648600000000 ] - [ -0.0007388200000000, 0.0039130200000000, -0.0015835900000000 ] - [ -0.0003679200000000, 0.0020076400000000, -0.0022736000000000 ] - [ 0.0000966900000000, 0.0046257500000000, 0.0022340000000000 ] - [ 0.0009547300000000, 0.0044384100000000, 0.0028559100000000 ] - [ 0.0001958900000000, -0.0042907000000000, 0.0039763700000000 ] - [ 0.0002464000000000, -0.0016360600000000, 0.0025393400000000 ] - [ 0.0006095400000000, -0.0028673300000000, -0.0024869900000000 ] - [ -0.0009592900000000, -0.0044708700000000, -0.0016151100000000 ] - [ 0.0000799900000000, 0.0015765400000000, -0.0023297100000000 ] - [ -0.0009382200000000, 0.0013136400000000, -0.0023746500000000 ] - [ -0.0000797200000000, -0.0010268600000000, 0.0001183400000000 ] - [ 0.0004023200000000, 0.0013356000000000, 0.0018240000000000 ] - [ -0.0042146100000000, -0.0050865900000000, -0.0011574000000000 ] - [ 0.0056315300000000, -0.0022417700000000, -0.0010602700000000 ] - [ 0.0122084300000000, 0.0930655900000000, 0.0777251400000000 ] - [ -0.0006396300000000, -0.0013146800000000, -0.0003304000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0133647000000000, 0.1203677500000000, 0.0984656300000000 ] - [ 0.0007103500000000, 0.0068611100000000, 0.0034534800000000 ] - [ -0.0008414900000000, 0.0068541600000000, -0.0039823400000000 ] - [ -0.0005071100000000, 0.0075298900000000, -0.0039138400000000 ] - [ -0.0002123200000000, -0.0115796900000000, -0.0067477200000000 ] - [ -0.0007397900000000, -0.0058907700000000, -0.0024994700000000 ] - [ 0.0007524400000000, -0.0055108000000000, 0.0019348600000000 ] - [ 0.0003900200000000, -0.0055102100000000, 0.0020779800000000 ] - [ -0.0017442100000000, 0.0011894500000000, 0.0012515800000000 ] - [ 0.0199230600000000, 0.0062127200000000, -0.0086489700000000 ] - [ 0.0009229100000000, -0.0012890500000000, -0.0004516300000000 ] - [ -0.0001929000000000, -0.0011805900000000, -0.0000464500000000 ] - [ -0.0172195000000000, 0.0103010200000000, -0.0056898200000000 ] - [ 0.0015704200000000, -0.0016994000000000, 0.0018185300000000 ] - [ 0.0001572600000000, 0.0026742600000000, -0.0001491900000000 ] - [ -0.0010154100000000, 0.0022328900000000, -0.0007218100000000 ] - [ -0.0002727100000000, -0.0008395300000000, 0.0028974300000000 ] - [ -0.0001063700000000, -0.0002024100000000, 0.0002965800000000 ] - [ 0.0032561600000000, 0.0034683500000000, -0.0014295300000000 ] - [ -0.0011511500000000, 0.0030148800000000, -0.0012781100000000 ] - [ 0.0002002500000000, 0.0030791900000000, -0.0024178700000000 ] - [ -0.0000980400000000, 0.0010669100000000, -0.0004063000000000 ] - [ 0.0013659500000000, -0.0014250300000000, 0.0005452000000000 ] - [ -0.0048917300000000, -0.0038741400000000, 0.0009762200000000 ] - [ 0.0004028700000000, 0.0040382600000000, 0.0018830600000000 ] - [ 0.0004227300000000, 0.0040393500000000, 0.0012288200000000 ] - [ -0.0004565100000000, 0.0040149500000000, -0.0016307400000000 ] - [ -0.0005010100000000, 0.0051813300000000, -0.0020518600000000 ] - [ -0.0017429400000000, -0.0048168800000000, -0.0003236300000000 ] - [ 0.0026315200000000, -0.0052148900000000, 0.0000648300000000 ] - [ 0.0004151100000000, -0.0050201000000000, 0.0008503200000000 ] - [ 0.0004362400000000, -0.0057282300000000, 0.0017666400000000 ] - [ 0.0022669000000000, -0.0013880700000000, 0.0014052100000000 ] - [ -0.0009674800000000, 0.0008460000000000, 0.0008079000000000 ] - [ 0.0002369100000000, -0.0008109200000000, -0.0003019200000000 ] - [ -0.0000169900000000, -0.0000824800000000, 0.0006504700000000 ] - [ 0.0004726800000000, -0.0032217300000000, 0.0004241300000000 ] - [ 0.0002077900000000, -0.0041527700000000, 0.0005889400000000 ] - [ -0.0009295100000000, 0.0035034200000000, 0.0008499700000000 ] - [ 0.0001023100000000, 0.0028961400000000, 0.0000456300000000 ] - [ -0.0002727600000000, -0.0027224700000000, -0.0008452300000000 ] - [ 0.0006199400000000, -0.0027904000000000, -0.0003634900000000 ] - [ 0.0002914500000000, -0.0046203100000000, 0.0012663400000000 ] - [ -0.0000408000000000, 0.0001476500000000, 0.0002047100000000 ] - [ 0.0000294700000000, 0.0000806800000000, -0.0001881700000000 ] - [ -0.0001050700000000, 0.0000135600000000, -0.0002297000000000 ] - [ -0.0031268600000000, -0.0187743500000000, -0.0022009500000000 ] - [ 0.0000660500000000, -0.0007384800000000, 0.0000170500000000 ] - [ -0.0010448700000000, -0.0050922400000000, 0.0022888800000000 ] - [ -0.0002213100000000, -0.0009639400000000, -0.0006139900000000 ] - [ 0.0006539100000000, 0.0022480100000000, 0.0027050600000000 ] - [ 0.0007784200000000, 0.0021019400000000, 0.0026123700000000 ] - [ -0.0015175400000000, -0.0054717600000000, 0.0004093600000000 ] - [ 0.0016766600000000, -0.0079688200000000, 0.0006143800000000 ] - [ -0.0007118100000000, -0.0036143800000000, -0.0013485500000000 ] - [ -0.0007538600000000, -0.0027890400000000, -0.0021817400000000 ] - [ 0.0010123200000000, -0.0061096600000000, 0.0008181000000000 ] - [ 0.0004835100000000, 0.0002834400000000, 0.0005390600000000 ] - [ -0.0004541400000000, -0.0005673100000000, -0.0009310300000000 ] - [ 0.0002790300000000, -0.0003149100000000, -0.0013986200000000 ] - [ -0.0002135500000000, -0.0011101400000000, 0.0013816400000000 ] - [ 0.0005807800000000, -0.0012723200000000, 0.0014258700000000 ] - [ -0.0021981300000000, 0.0031743500000000, -0.0020167000000000 ] - [ 0.0007584600000000, 0.0034377700000000, -0.0013019500000000 ] - [ 0.0001773500000000, 0.0000980600000000, -0.0011437000000000 ] - [ -0.0006488500000000, 0.0002575300000000, -0.0010569400000000 ] - [ 0.0007767900000000, 0.0025889100000000, 0.0031218300000000 ] - [ 0.0007903100000000, 0.0026596400000000, 0.0030669600000000 ] - [ 0.0005072000000000, 0.0025149700000000, 0.0019661500000000 ] - [ 0.0009083900000000, -0.0016751300000000, 0.0024136300000000 ] - [ -0.0007984500000000, -0.0015474100000000, -0.0024634100000000 ] - [ -0.0006823200000000, -0.0016580000000000, -0.0024409000000000 ] - [ 0.0029235500000000, 0.0017654500000000, 0.0004737200000000 ] - [ -0.0016078100000000, 0.0021445800000000, 0.0005233700000000 ] - [ -0.0002573300000000, 0.0027761500000000, 0.0021539700000000 ] - [ -0.0002379600000000, 0.0012452900000000, -0.0005135200000000 ] - [ 0.0002166300000000, -0.0000085100000000, 0.0008385600000000 ] - [ 0.0002301000000000, -0.0003413000000000, 0.0008748700000000 ] - [ -0.0018127900000000, 0.0011992500000000, -0.0083768900000000 ] - [ -0.0008084300000000, 0.0023431500000000, -0.0026260400000000 ] - [ -0.0001035300000000, -0.0004043400000000, -0.0022816300000000 ] - [ -0.0004733300000000, 0.0015013500000000, -0.0015887600000000 ] - [ 0.0007447400000000, -0.0011252200000000, 0.0016431500000000 ] - [ -0.0001151400000000, -0.0009327400000000, 0.0010217300000000 ] - [ 0.0006435900000000, 0.0007489800000000, -0.0000714800000000 ] - [ 0.0005953000000000, -0.0018696400000000, 0.0013303500000000 ] - [ -0.0014326100000000, -0.0006454500000000, -0.0013831200000000 ] - [ 0.0001015200000000, 0.0009486700000000, -0.0022508700000000 ] - [ -0.0009155600000000, 0.0019302100000000, -0.0015369400000000 ] - [ 0.0000911400000000, 0.0021916300000000, -0.0014915300000000 ] - [ 0.0009215800000000, 0.0045268600000000, 0.0037309000000000 ] - [ 0.0004391900000000, 0.0021701100000000, 0.0020406200000000 ] - [ 0.0050391300000000, 0.0015783800000000, 0.0050070700000000 ] - [ -0.0047616100000000, -0.0012778800000000, 0.0049055500000000 ] - [ -0.0134210400000000, -0.0980003200000000, -0.0845978900000000 ] - [ -0.0002005100000000, -0.0022044400000000, -0.0035437100000000 ]- atom: 1 displacement: [ -0.0001976533926064, 0.0000000000000000, 0.0099980464660048 ] forces: - [ -0.0171033100000000, -0.0863170700000000, -0.1828209900000000 ] - [ -0.0000392300000000, 0.0045136200000000, -0.0001215300000000 ] - [ -0.0002913700000000, 0.0039769100000000, 0.0010620500000000 ] - [ -0.0005523700000000, 0.0040384400000000, 0.0006402200000000 ] - [ -0.0006466900000000, -0.0011744000000000, -0.0048680300000000 ] - [ -0.0004541900000000, -0.0054614400000000, -0.0029221500000000 ] - [ 0.0005385000000000, -0.0058749900000000, 0.0036595500000000 ] - [ 0.0005818800000000, -0.0060268700000000, 0.0036621700000000 ] - [ 0.0025474100000000, 0.0009961500000000, -0.0019700600000000 ] - [ -0.0215499000000000, 0.0013803300000000, 0.0144162900000000 ] - [ -0.0017959100000000, -0.0006119900000000, 0.0012514600000000 ] - [ 0.0003194500000000, -0.0010817100000000, 0.0000746700000000 ] - [ 0.0187081200000000, -0.0079560300000000, 0.0144091700000000 ] - [ -0.0027728300000000, -0.0033977900000000, -0.0020063200000000 ] - [ -0.0001670000000000, 0.0029323800000000, 0.0002150800000000 ] - [ 0.0017956300000000, 0.0039363600000000, 0.0013589000000000 ] - [ -0.0000491100000000, -0.0015533400000000, 0.0005515600000000 ] - [ 0.0003614400000000, -0.0010362900000000, 0.0002854900000000 ] - [ -0.0064075200000000, -0.0008452900000000, 0.0019639600000000 ] - [ 0.0029360200000000, 0.0004679600000000, 0.0006429100000000 ] - [ -0.0004170600000000, -0.0007470700000000, 0.0040534500000000 ] - [ 0.0000618000000000, 0.0010116200000000, 0.0008106100000000 ] - [ 0.0000543500000000, -0.0002076300000000, -0.0011694100000000 ] - [ -0.0003352400000000, -0.0001561300000000, -0.0013019500000000 ] - [ 0.0007646500000000, 0.0067255500000000, 0.0011556900000000 ] - [ 0.0004997200000000, 0.0060705500000000, 0.0011502600000000 ] - [ -0.0005687500000000, 0.0063277300000000, -0.0010632000000000 ] - [ -0.0005503800000000, 0.0059043500000000, -0.0016299900000000 ] - [ -0.0016524400000000, -0.0076588300000000, -0.0044416300000000 ] - [ 0.0027770600000000, -0.0079620500000000, -0.0026516400000000 ] - [ 0.0007848800000000, -0.0071075400000000, 0.0056821200000000 ] - [ 0.0006992400000000, -0.0061880600000000, 0.0039819800000000 ] - [ 0.0004490800000000, 0.0011635900000000, 0.0001561900000000 ] - [ 0.0000790400000000, 0.0010903000000000, -0.0002233700000000 ] - [ -0.0013289300000000, -0.0014190800000000, 0.0011723500000000 ] - [ 0.0002908400000000, -0.0021626700000000, 0.0025520300000000 ] - [ 0.0001462200000000, -0.0024436400000000, -0.0001022300000000 ] - [ -0.0006072100000000, -0.0021755200000000, -0.0000448400000000 ] - [ -0.0003027700000000, 0.0024494600000000, 0.0017104100000000 ] - [ 0.0011136700000000, 0.0026153900000000, 0.0012901100000000 ] - [ 0.0006616800000000, 0.0016943600000000, 0.0017624800000000 ] - [ -0.0011474800000000, 0.0023635100000000, 0.0014311900000000 ] - [ 0.0007819500000000, -0.0030724400000000, -0.0003286100000000 ] - [ -0.0000237900000000, 0.0005617500000000, -0.0001572200000000 ] - [ -0.0001680200000000, 0.0011735300000000, 0.0005621500000000 ] - [ 0.0001140700000000, 0.0011713900000000, 0.0006979400000000 ] - [ 0.0057465200000000, 0.0281659300000000, -0.0211789000000000 ] - [ -0.0001396900000000, -0.0004436000000000, -0.0010075300000000 ] - [ 0.0006324600000000, -0.0005848400000000, 0.0011940500000000 ] - [ -0.0001469500000000, -0.0008420000000000, -0.0003321200000000 ] - [ 0.0007624200000000, 0.0018191200000000, 0.0006834100000000 ] - [ 0.0007190100000000, 0.0022996100000000, 0.0018424400000000 ] - [ 0.0023110200000000, -0.0017972300000000, 0.0090790000000000 ] - [ -0.0001448100000000, -0.0014950800000000, 0.0113558800000000 ] - [ -0.0006730300000000, -0.0016560500000000, -0.0061086400000000 ] - [ -0.0008017400000000, -0.0019591700000000, -0.0034996300000000 ] - [ 0.0012243000000000, -0.0023316500000000, 0.0078275500000000 ] - [ 0.0001854900000000, 0.0008418500000000, 0.0013841800000000 ] - [ -0.0008989100000000, 0.0019144400000000, -0.0015440800000000 ] - [ 0.0001777400000000, 0.0016340800000000, -0.0012069000000000 ] - [ 0.0009487400000000, -0.0006474400000000, -0.0011633900000000 ] - [ -0.0005021300000000, -0.0005922800000000, -0.0011604000000000 ] - [ 0.0005449400000000, 0.0008433800000000, -0.0015550300000000 ] - [ -0.0020502400000000, 0.0010694200000000, -0.0017893700000000 ] - [ 0.0002141400000000, -0.0002328900000000, -0.0000414600000000 ] - [ -0.0010496000000000, 0.0000036200000000, -0.0005522100000000 ] - [ 0.0008898400000000, 0.0021854100000000, 0.0007450800000000 ] - [ 0.0004966900000000, 0.0021633400000000, 0.0006425100000000 ] - [ 0.0012604600000000, -0.0049582800000000, 0.0053706300000000 ] - [ 0.0006204800000000, -0.0025867000000000, 0.0032135700000000 ] - [ -0.0009936700000000, -0.0029517400000000, -0.0033955100000000 ] - [ -0.0006359600000000, -0.0028841600000000, -0.0033664100000000 ] - [ -0.0031710600000000, 0.0002695500000000, 0.0019211100000000 ] - [ 0.0017538100000000, 0.0002097900000000, 0.0028735800000000 ] - [ -0.0001464900000000, -0.0017318500000000, -0.0052508600000000 ] - [ -0.0001087800000000, 0.0001974900000000, -0.0013123400000000 ] - [ 0.0002495400000000, -0.0005244600000000, -0.0006066500000000 ] - [ 0.0001640500000000, -0.0006318800000000, 0.0001501100000000 ] - [ -0.0007991800000000, 0.0068138700000000, 0.0030878600000000 ] - [ -0.0010610100000000, 0.0025223700000000, -0.0015439700000000 ] - [ -0.0002763300000000, 0.0036416700000000, -0.0044217500000000 ] - [ -0.0004538300000000, 0.0015961700000000, -0.0035859900000000 ] - [ 0.0024131800000000, 0.0052204300000000, 0.0004764300000000 ] - [ -0.0019820700000000, 0.0028713900000000, -0.0010775700000000 ] - [ 0.0005260200000000, -0.0018082400000000, 0.0018855100000000 ] - [ 0.0002723700000000, -0.0016401300000000, 0.0018478000000000 ] - [ -0.0007543900000000, -0.0019751800000000, -0.0015043800000000 ] - [ -0.0000981100000000, -0.0019730300000000, -0.0014473200000000 ] - [ 0.0003247500000000, 0.0017743700000000, -0.0030728100000000 ] - [ -0.0012425500000000, 0.0017031200000000, -0.0032249000000000 ] - [ 0.0008576500000000, 0.0007578400000000, 0.0004963900000000 ] - [ 0.0004354800000000, 0.0017237500000000, 0.0020644200000000 ] - [ -0.0057517700000000, -0.0046468300000000, -0.0022026800000000 ] - [ 0.0083362200000000, -0.0027913900000000, -0.0030519900000000 ] - [ 0.0141067000000000, 0.0734706400000000, 0.1572130500000000 ] - [ -0.0004268900000000, -0.0019539300000000, 0.0003109900000000 ]- atom: 1 displacement: [ 0.0001976533926064, 0.0000000000000000, -0.0099980464660048 ] forces: - [ 0.0192023400000000, 0.1024520500000000, 0.1926493500000000 ] - [ 0.0011279400000000, 0.0068850100000000, 0.0046550900000000 ] - [ -0.0007960100000000, 0.0074093700000000, -0.0055905400000000 ] - [ -0.0005308900000000, 0.0073454500000000, -0.0051633000000000 ] - [ -0.0004401500000000, -0.0101889800000000, 0.0003049500000000 ] - [ -0.0006328400000000, -0.0059261400000000, -0.0016112000000000 ] - [ 0.0005474600000000, -0.0055097500000000, 0.0008720100000000 ] - [ 0.0005049900000000, -0.0053613600000000, 0.0008728400000000 ] - [ -0.0025557300000000, 0.0011535700000000, 0.0019846900000000 ] - [ 0.0216546800000000, 0.0007576500000000, -0.0144893800000000 ] - [ 0.0017864900000000, -0.0015275400000000, -0.0012470200000000 ] - [ -0.0003150700000000, -0.0010649500000000, -0.0000784300000000 ] - [ -0.0188030400000000, 0.0025483700000000, -0.0144685100000000 ] - [ 0.0027841200000000, -0.0020502100000000, 0.0020241200000000 ] - [ 0.0001629600000000, 0.0025205300000000, -0.0002168300000000 ] - [ -0.0017788500000000, 0.0015342600000000, -0.0013502200000000 ] - [ 0.0001572900000000, 0.0001458100000000, -0.0003400600000000 ] - [ -0.0002566000000000, -0.0003726500000000, -0.0000801700000000 ] - [ 0.0064703100000000, 0.0022483100000000, -0.0017743900000000 ] - [ -0.0028135000000000, 0.0009374500000000, -0.0004578300000000 ] - [ 0.0003071800000000, 0.0021454800000000, -0.0042261400000000 ] - [ -0.0001671500000000, 0.0003980000000000, -0.0010125000000000 ] - [ -0.0001567700000000, -0.0012202900000000, 0.0009695700000000 ] - [ 0.0002141600000000, -0.0012873100000000, 0.0011007900000000 ] - [ 0.0003173800000000, 0.0046538000000000, 0.0033623600000000 ] - [ 0.0005878200000000, 0.0053109000000000, 0.0033674600000000 ] - [ -0.0005176600000000, 0.0050551600000000, -0.0034562000000000 ] - [ -0.0005354900000000, 0.0054794800000000, -0.0028929900000000 ] - [ 0.0005641200000000, -0.0037235600000000, -0.0001052300000000 ] - [ -0.0038695700000000, -0.0034185900000000, -0.0019173500000000 ] - [ 0.0003022300000000, -0.0042868600000000, -0.0011424300000000 ] - [ 0.0003866900000000, -0.0051975100000000, 0.0005479800000000 ] - [ -0.0004423200000000, 0.0009746100000000, -0.0001479800000000 ] - [ -0.0000852700000000, 0.0010551100000000, 0.0002294300000000 ] - [ 0.0013243500000000, -0.0007293900000000, -0.0011714200000000 ] - [ -0.0002696500000000, 0.0000065000000000, -0.0025375900000000 ] - [ -0.0001445500000000, -0.0030106100000000, 0.0001042900000000 ] - [ 0.0006119800000000, -0.0032802100000000, 0.0000483100000000 ] - [ 0.0002966400000000, 0.0029976900000000, -0.0017068000000000 ] - [ -0.0011161800000000, 0.0028369400000000, -0.0012947900000000 ] - [ -0.0005531500000000, -0.0031084800000000, -0.0015589700000000 ] - [ 0.0012578600000000, -0.0037822700000000, -0.0012289000000000 ] - [ -0.0006686800000000, 0.0044716300000000, 0.0005377000000000 ] - [ 0.0001280000000000, 0.0008499200000000, 0.0003574500000000 ] - [ 0.0000596600000000, 0.0002383000000000, -0.0007615400000000 ] - [ -0.0002185200000000, 0.0002413900000000, -0.0008977600000000 ] - [ -0.0058987300000000, -0.0297847000000000, 0.0212904800000000 ] - [ 0.0000330300000000, -0.0009609800000000, 0.0008042900000000 ] - [ -0.0011004300000000, -0.0005422400000000, -0.0022219500000000 ] - [ -0.0002953800000000, -0.0005145900000000, -0.0011274900000000 ] - [ 0.0007549100000000, 0.0028025900000000, 0.0042955500000000 ] - [ 0.0007984700000000, 0.0023295500000000, 0.0031493700000000 ] - [ -0.0008631100000000, -0.0028283000000000, -0.0040662000000000 ] - [ 0.0017232700000000, -0.0031218200000000, -0.0063540400000000 ] - [ -0.0008483000000000, -0.0029802000000000, 0.0011121300000000 ] - [ -0.0007148200000000, -0.0026706500000000, -0.0014980900000000 ] - [ -0.0007866600000000, 0.0038670700000000, -0.0064031400000000 ] - [ 0.0002652800000000, 0.0005243900000000, 0.0000799900000000 ] - [ 0.0004522200000000, -0.0005583500000000, 0.0000728100000000 ] - [ -0.0006245700000000, -0.0002755200000000, -0.0002665900000000 ] - [ -0.0004929600000000, -0.0007114700000000, 0.0026234500000000 ] - [ 0.0009385800000000, -0.0007652900000000, 0.0026201600000000 ] - [ -0.0020528900000000, 0.0037821900000000, -0.0034281300000000 ] - [ 0.0005213300000000, 0.0035578400000000, -0.0031924000000000 ] - [ -0.0006534900000000, -0.0011253000000000, -0.0014240000000000 ] - [ 0.0005946900000000, -0.0013637600000000, -0.0009094700000000 ] - [ 0.0006299900000000, 0.0024452400000000, 0.0042462900000000 ] - [ 0.0010179800000000, 0.0024657900000000, 0.0043486400000000 ] - [ 0.0002553600000000, 0.0003295000000000, -0.0003668700000000 ] - [ 0.0008984300000000, -0.0020424600000000, 0.0017823100000000 ] - [ -0.0005243100000000, -0.0016772400000000, -0.0016028100000000 ] - [ -0.0008813200000000, -0.0017451100000000, -0.0016321200000000 ] - [ 0.0036189400000000, 0.0010831500000000, -0.0004505900000000 ] - [ -0.0013007600000000, 0.0011396400000000, -0.0014117200000000 ] - [ -0.0003016300000000, 0.0031182700000000, 0.0038043600000000 ] - [ -0.0003383700000000, 0.0011612600000000, -0.0001565900000000 ] - [ 0.0001979500000000, -0.0008326700000000, 0.0020660500000000 ] - [ 0.0002835300000000, -0.0007266700000000, 0.0013149500000000 ] - [ -0.0007352300000000, -0.0023603800000000, -0.0079356700000000 ] - [ -0.0004539400000000, 0.0021036600000000, -0.0034455400000000 ] - [ -0.0005648700000000, -0.0001151000000000, 0.0005393500000000 ] - [ -0.0003847700000000, 0.0019113900000000, -0.0002774100000000 ] - [ -0.0015523300000000, -0.0016945900000000, 0.0033856200000000 ] - [ 0.0027897100000000, 0.0006550400000000, 0.0049476800000000 ] - [ 0.0003181600000000, -0.0016960400000000, 0.0019673400000000 ] - [ 0.0005708400000000, -0.0018671800000000, 0.0020106000000000 ] - [ -0.0000894200000000, -0.0015236400000000, -0.0023551700000000 ] - [ -0.0007437900000000, -0.0015181200000000, -0.0024193400000000 ] - [ -0.0011603200000000, 0.0017328500000000, -0.0007946700000000 ] - [ 0.0003921400000000, 0.0018033700000000, -0.0006448500000000 ] - [ -0.0000163500000000, 0.0027321400000000, 0.0033679700000000 ] - [ 0.0004070000000000, 0.0017835500000000, 0.0018027700000000 ] - [ 0.0066008700000000, 0.0011483700000000, 0.0060660100000000 ] - [ -0.0075251400000000, -0.0007096800000000, 0.0069219800000000 ] - [ -0.0158354400000000, -0.0818041900000000, -0.1670993300000000 ] - [ -0.0004123500000000, -0.0015667000000000, -0.0041978900000000 ]- atom: 9 displacement: [ 0.0099999559650255, 0.0000000000000000, -0.0000296765488421 ] forces: - [ 0.0026962700000000, 0.0074500900000000, 0.0048757900000000 ] - [ -0.0098617700000000, -0.0141251800000000, -0.0194931000000000 ] - [ -0.0111534800000000, 0.0257616700000000, -0.0242217800000000 ] - [ 0.0016048700000000, 0.0039532900000000, 0.0003246200000000 ] - [ -0.0002898300000000, -0.0054975300000000, -0.0019412600000000 ] - [ -0.0006329200000000, -0.0066225300000000, -0.0040596500000000 ] - [ 0.0004521700000000, -0.0047617700000000, 0.0004659100000000 ] - [ 0.0008000100000000, -0.0058865200000000, 0.0025856900000000 ] - [ -0.2742551800000000, 0.0014114400000000, 0.1573263000000000 ] - [ 0.0086627800000000, 0.0010734300000000, -0.0034335400000000 ] - [ 0.0006068100000000, -0.0009453100000000, -0.0004985000000000 ] - [ 0.0006082400000000, -0.0012005900000000, -0.0004968100000000 ] - [ 0.0228216500000000, 0.0019253000000000, 0.0130097100000000 ] - [ 0.0225951500000000, -0.0073235400000000, 0.0129441700000000 ] - [ -0.0020518000000000, 0.0027257100000000, -0.0012977500000000 ] - [ 0.0008901200000000, 0.0027265800000000, 0.0001571500000000 ] - [ 0.0012721700000000, -0.0000979700000000, 0.0001426800000000 ] - [ -0.0019931300000000, -0.0009026400000000, 0.0007707100000000 ] - [ -0.0009481900000000, 0.0001959100000000, 0.0009781700000000 ] - [ 0.0014316500000000, 0.0010128800000000, -0.0010224300000000 ] - [ 0.0013255100000000, 0.0003966400000000, -0.0012307500000000 ] - [ -0.0010551600000000, 0.0012132100000000, 0.0008058400000000 ] - [ -0.0021004700000000, -0.0005327000000000, 0.0005658500000000 ] - [ 0.0011663200000000, -0.0013063700000000, -0.0000595800000000 ] - [ -0.0000734500000000, 0.0034229200000000, 0.0026949100000000 ] - [ 0.0013335200000000, 0.0066646600000000, 0.0023624100000000 ] - [ 0.0002481000000000, 0.0047170200000000, -0.0021651300000000 ] - [ -0.0011650900000000, 0.0079792700000000, -0.0018289000000000 ] - [ -0.0026301000000000, -0.0056653800000000, -0.0020416300000000 ] - [ 0.0010730900000000, -0.0059299500000000, -0.0035594300000000 ] - [ 0.0021592800000000, -0.0054565400000000, 0.0009631300000000 ] - [ -0.0015429600000000, -0.0057132800000000, 0.0025045000000000 ] - [ 0.0003648800000000, 0.0009714700000000, 0.0006889300000000 ] - [ 0.0003770000000000, 0.0011751700000000, 0.0006794200000000 ] - [ -0.0021053200000000, -0.0010721700000000, -0.0011236800000000 ] - [ 0.0023235000000000, -0.0010732800000000, -0.0011717300000000 ] - [ -0.0026274200000000, -0.0027280200000000, 0.0002792300000000 ] - [ 0.0018003200000000, -0.0027268400000000, 0.0009789400000000 ] - [ 0.0000712400000000, 0.0027714600000000, -0.0010151000000000 ] - [ 0.0000801600000000, 0.0026822900000000, -0.0010073500000000 ] - [ 0.0026968700000000, -0.0278998800000000, -0.0057027200000000 ] - [ 0.0012004700000000, 0.0012532500000000, 0.0012919300000000 ] - [ 0.0006018900000000, 0.0007921800000000, 0.0000901500000000 ] - [ -0.0007466100000000, 0.0017869800000000, -0.0008467900000000 ] - [ -0.0008561200000000, -0.0003770300000000, -0.0010509500000000 ] - [ 0.0004969100000000, 0.0006166500000000, -0.0001122800000000 ] - [ 0.0010770500000000, -0.0026909300000000, 0.0010951900000000 ] - [ 0.0026581200000000, 0.0262029200000000, -0.0059141800000000 ] - [ -0.0009849300000000, -0.0008995500000000, -0.0009114500000000 ] - [ 0.0001000700000000, 0.0006923000000000, 0.0029245900000000 ] - [ 0.0000838000000000, 0.0019547500000000, 0.0027894000000000 ] - [ 0.0015624400000000, 0.0022954000000000, 0.0024086800000000 ] - [ 0.0103623900000000, -0.0029194300000000, -0.0035239100000000 ] - [ -0.0031432400000000, -0.0013469800000000, 0.0040530700000000 ] - [ -0.0046758700000000, -0.0032983000000000, -0.0009210900000000 ] - [ 0.0087730400000000, -0.0016784000000000, -0.0086083100000000 ] - [ -0.0012958900000000, -0.0003617700000000, 0.0001803000000000 ] - [ 0.0008716300000000, 0.0049778300000000, -0.0001443900000000 ] - [ 0.0004487900000000, -0.0036028500000000, -0.0016382800000000 ] - [ -0.0017469200000000, 0.0017135000000000, -0.0012833700000000 ] - [ 0.0005500300000000, -0.0020521100000000, 0.0044031300000000 ] - [ -0.0005443200000000, -0.0004605200000000, 0.0005568400000000 ] - [ 0.0000426900000000, 0.0023343700000000, -0.0025792700000000 ] - [ -0.0014333200000000, 0.0026730100000000, -0.0022066000000000 ] - [ 0.0006421000000000, -0.0007649900000000, -0.0005311500000000 ] - [ -0.0010023700000000, -0.0009965500000000, -0.0001956300000000 ] - [ 0.0017574900000000, 0.0036475200000000, 0.0068332600000000 ] - [ 0.0002141200000000, 0.0021136200000000, 0.0019435000000000 ] - [ -0.0001390000000000, -0.0019115700000000, 0.0021327100000000 ] - [ 0.0015872600000000, -0.0047170700000000, 0.0036405700000000 ] - [ 0.0000752900000000, 0.0000894800000000, -0.0013507100000000 ] - [ -0.0016624000000000, -0.0027165300000000, -0.0028600000000000 ] - [ 0.0043755700000000, 0.0027455300000000, -0.0036531900000000 ] - [ -0.0045989500000000, -0.0004811300000000, 0.0007538800000000 ] - [ -0.0050588100000000, 0.0018512600000000, -0.0007102700000000 ] - [ 0.0038725800000000, -0.0014589500000000, -0.0051499000000000 ] - [ -0.0005545900000000, -0.0003612200000000, 0.0012725000000000 ] - [ 0.0010899200000000, -0.0005946500000000, 0.0009310200000000 ] - [ -0.0012994200000000, 0.0025174000000000, -0.0030534500000000 ] - [ 0.0002333600000000, 0.0009840800000000, 0.0018344400000000 ] - [ -0.0017207200000000, 0.0023688100000000, -0.0006293400000000 ] - [ 0.0008433500000000, 0.0010404100000000, -0.0008315500000000 ] - [ 0.0016843700000000, 0.0024631900000000, 0.0030350800000000 ] - [ -0.0008823400000000, 0.0011412500000000, 0.0032279800000000 ] - [ -0.0006101100000000, -0.0018032400000000, 0.0012496200000000 ] - [ 0.0016591600000000, -0.0019514300000000, 0.0023874000000000 ] - [ 0.0008244500000000, -0.0015515400000000, -0.0014950800000000 ] - [ -0.0014545100000000, -0.0017051500000000, -0.0026100400000000 ] - [ 0.0002063900000000, 0.0016438500000000, -0.0005819800000000 ] - [ -0.0010933100000000, 0.0018120400000000, -0.0018644600000000 ] - [ -0.0002504000000000, 0.0016963000000000, 0.0019990400000000 ] - [ 0.0010463400000000, 0.0018622600000000, 0.0032786200000000 ] - [ 0.1245687200000000, -0.0084270700000000, -0.0594105500000000 ] - [ -0.0102750500000000, -0.0051999600000000, -0.0025282800000000 ] - [ -0.0111641500000000, 0.0017260300000000, -0.0064267500000000 ] - [ 0.1187081800000000, 0.0045703300000000, -0.0594229300000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008102900000000, 0.0055760500000000, 0.0021892500000000 ] - [ -0.0062656600000000, 0.0005212900000000, 0.0024262800000000 ] - [ 0.0062656600000000, 0.0005212900000000, -0.0024262800000000 ] - [ -0.0008102900000000, 0.0055760500000000, -0.0021892500000000 ] - [ -0.0005196300000000, -0.0055859800000000, -0.0022717500000000 ] - [ -0.0006111600000000, -0.0054759200000000, -0.0018052200000000 ] - [ 0.0006111600000000, -0.0054759200000000, 0.0018052200000000 ] - [ 0.0005196300000000, -0.0055859800000000, 0.0022717500000000 ] - [ 0.0000000000000000, -0.0385539700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008619000000000, 0.0000000000000000 ] - [ 0.0001275800000000, -0.0010424800000000, -0.0000471700000000 ] - [ -0.0001275800000000, -0.0010424800000000, 0.0000471700000000 ] - [ 0.0021986300000000, -0.0049139300000000, -0.0024756500000000 ] - [ -0.0021986300000000, -0.0049139300000000, 0.0024756500000000 ] - [ 0.0000000000000000, 0.0028419400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0027420500000000, 0.0000000000000000 ] - [ 0.0000434000000000, -0.0005085300000000, 0.0001504600000000 ] - [ -0.0005964600000000, 0.0020906700000000, -0.0002772400000000 ] - [ -0.0001604100000000, 0.0002888200000000, 0.0019242000000000 ] - [ -0.0000221500000000, 0.0005622400000000, 0.0001560200000000 ] - [ 0.0000221500000000, 0.0005622400000000, -0.0001560200000000 ] - [ 0.0001604100000000, 0.0002888200000000, -0.0019242000000000 ] - [ 0.0005964600000000, 0.0020906700000000, 0.0002772400000000 ] - [ -0.0000434000000000, -0.0005085300000000, -0.0001504600000000 ] - [ 0.0009683700000000, 0.0081609000000000, 0.0023704400000000 ] - [ 0.0005661000000000, 0.0059221800000000, 0.0022831000000000 ] - [ -0.0005661000000000, 0.0059221800000000, -0.0022831000000000 ] - [ -0.0009683700000000, 0.0081609000000000, -0.0023704400000000 ] - [ -0.0008349200000000, -0.0066797200000000, -0.0033505800000000 ] - [ -0.0003593600000000, -0.0059538700000000, -0.0026044800000000 ] - [ 0.0003593600000000, -0.0059538700000000, 0.0026044800000000 ] - [ 0.0008349200000000, -0.0066797200000000, 0.0033505800000000 ] - [ 0.0001052500000000, 0.0011891500000000, -0.0000350000000000 ] - [ -0.0001052500000000, 0.0011891500000000, 0.0000350000000000 ] - [ 0.0000000000000000, -0.0011806100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0011116600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0018972400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0025403600000000, 0.0000000000000000 ] - [ 0.0000908100000000, 0.0026611900000000, 0.0000868200000000 ] - [ -0.0000908100000000, 0.0026611900000000, -0.0000868200000000 ] - [ -0.0089630600000000, -0.0050779900000000, 0.0055966400000000 ] - [ 0.0009901300000000, -0.0016262800000000, 0.0001905200000000 ] - [ 0.0000632400000000, 0.0008105400000000, 0.0000372900000000 ] - [ 0.0000751900000000, 0.0009405000000000, -0.0000285800000000 ] - [ -0.0000751900000000, 0.0009405000000000, 0.0000285800000000 ] - [ -0.0000632400000000, 0.0008105400000000, -0.0000372900000000 ] - [ -0.0009901300000000, -0.0016262800000000, -0.0001905200000000 ] - [ 0.0089630600000000, -0.0050779900000000, -0.0055966400000000 ] - [ -0.0004035700000000, -0.0006731300000000, -0.0008107600000000 ] - [ -0.0001447900000000, -0.0006972000000000, -0.0007766400000000 ] - [ 0.0007148400000000, 0.0022826800000000, 0.0024744400000000 ] - [ 0.0008041000000000, 0.0019279200000000, 0.0026882200000000 ] - [ 0.0002135900000000, 0.0002827600000000, -0.0012801600000000 ] - [ 0.0008182800000000, -0.0021648900000000, 0.0024076600000000 ] - [ -0.0008182800000000, -0.0021648900000000, -0.0024076600000000 ] - [ -0.0002135900000000, 0.0002827600000000, 0.0012801600000000 ] - [ -0.0000398400000000, 0.0005471300000000, 0.0007949300000000 ] - [ 0.0022566500000000, -0.0019654100000000, -0.0014242200000000 ] - [ -0.0022566500000000, -0.0019654100000000, 0.0014242200000000 ] - [ 0.0000398400000000, 0.0005471300000000, -0.0007949300000000 ] - [ 0.0001447900000000, -0.0006972000000000, 0.0007766400000000 ] - [ 0.0004035700000000, -0.0006731300000000, 0.0008107600000000 ] - [ -0.0008041000000000, 0.0019279200000000, -0.0026882200000000 ] - [ -0.0007148400000000, 0.0022826800000000, -0.0024744400000000 ] - [ -0.0002497100000000, -0.0007610800000000, -0.0004530500000000 ] - [ -0.0002391300000000, -0.0007627400000000, -0.0006165700000000 ] - [ 0.0006911800000000, 0.0023860200000000, 0.0019707000000000 ] - [ 0.0007761600000000, 0.0023954500000000, 0.0023641800000000 ] - [ 0.0009236400000000, -0.0025739200000000, 0.0026201100000000 ] - [ 0.0007555200000000, -0.0030945300000000, 0.0026445300000000 ] - [ -0.0007555200000000, -0.0030945300000000, -0.0026445300000000 ] - [ -0.0009236400000000, -0.0025739200000000, -0.0026201100000000 ] - [ 0.0026102600000000, -0.0011138300000000, 0.0035914100000000 ] - [ 0.0000684800000000, 0.0006245700000000, 0.0008219000000000 ] - [ -0.0000684800000000, 0.0006245700000000, -0.0008219000000000 ] - [ -0.0026102600000000, -0.0011138300000000, -0.0035914100000000 ] - [ 0.0002391300000000, -0.0007627400000000, 0.0006165700000000 ] - [ 0.0002497100000000, -0.0007610800000000, 0.0004530500000000 ] - [ -0.0007761600000000, 0.0023954500000000, -0.0023641800000000 ] - [ -0.0006911800000000, 0.0023860200000000, -0.0019707000000000 ] - [ -0.0004661700000000, 0.0020037100000000, -0.0020628300000000 ] - [ -0.0006230400000000, 0.0026640400000000, -0.0022535400000000 ] - [ 0.0006230400000000, 0.0026640400000000, 0.0022535400000000 ] - [ 0.0004661700000000, 0.0020037100000000, 0.0020628300000000 ] - [ 0.0004172200000000, -0.0019562000000000, 0.0019837300000000 ] - [ 0.0005383000000000, -0.0034492600000000, 0.0023888300000000 ] - [ -0.0005383000000000, -0.0034492600000000, -0.0023888300000000 ] - [ -0.0004172200000000, -0.0019562000000000, -0.0019837300000000 ] - [ -0.0004790600000000, 0.0014553500000000, -0.0019130100000000 ] - [ -0.0003719500000000, 0.0016757900000000, -0.0019723000000000 ] - [ 0.0003719500000000, 0.0016757900000000, 0.0019723000000000 ] - [ 0.0004790600000000, 0.0014553500000000, 0.0019130100000000 ] - [ -0.0080332100000000, 0.0295473200000000, 0.0044241700000000 ] - [ 0.0008242900000000, -0.0010204200000000, 0.0021618600000000 ] - [ -0.0008242900000000, -0.0010204200000000, -0.0021618600000000 ] - [ 0.0080332100000000, 0.0295473200000000, -0.0044241700000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002731500000000, 0.0058073400000000, 0.0023358600000000 ] - [ 0.0072908200000000, 0.0107818500000000, 0.0020713400000000 ] - [ -0.0072908200000000, 0.0107818500000000, -0.0020713400000000 ] - [ -0.0002731500000000, 0.0058073400000000, -0.0023358600000000 ] - [ -0.0005653700000000, -0.0058008500000000, -0.0022557100000000 ] - [ -0.0004753200000000, -0.0059095200000000, -0.0027180500000000 ] - [ 0.0004753200000000, -0.0059095200000000, 0.0027180500000000 ] - [ 0.0005653700000000, -0.0058008500000000, 0.0022557100000000 ] - [ 0.0000000000000000, 0.0406352200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012855500000000, 0.0000000000000000 ] - [ -0.0001273500000000, -0.0011040900000000, 0.0000477400000000 ] - [ 0.0001273500000000, -0.0011040900000000, -0.0000477400000000 ] - [ -0.0022234400000000, -0.0005783500000000, 0.0024207700000000 ] - [ 0.0022234400000000, -0.0005783500000000, -0.0024207700000000 ] - [ 0.0000000000000000, 0.0026080000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0027076800000000, 0.0000000000000000 ] - [ 0.0000636500000000, -0.0009029000000000, 0.0000526300000000 ] - [ 0.0006946100000000, -0.0034865900000000, 0.0004696100000000 ] - [ 0.0002634800000000, 0.0011228600000000, -0.0017190400000000 ] - [ 0.0001308700000000, 0.0008483500000000, 0.0000452400000000 ] - [ -0.0001308700000000, 0.0008483500000000, -0.0000452400000000 ] - [ -0.0002634800000000, 0.0011228600000000, 0.0017190400000000 ] - [ -0.0006946100000000, -0.0034865900000000, -0.0004696100000000 ] - [ -0.0000636500000000, -0.0009029000000000, -0.0000526300000000 ] - [ 0.0001145900000000, 0.0032138900000000, 0.0021642800000000 ] - [ 0.0005207500000000, 0.0054660200000000, 0.0022468200000000 ] - [ -0.0005207500000000, 0.0054660200000000, -0.0022468200000000 ] - [ -0.0001145900000000, 0.0032138900000000, -0.0021642800000000 ] - [ -0.0002569400000000, -0.0046993900000000, -0.0011693500000000 ] - [ -0.0007275300000000, -0.0054303300000000, -0.0019217100000000 ] - [ 0.0007275300000000, -0.0054303300000000, 0.0019217100000000 ] - [ 0.0002569400000000, -0.0046993900000000, 0.0011693500000000 ] - [ -0.0000983300000000, 0.0009570900000000, 0.0000305900000000 ] - [ 0.0000983300000000, 0.0009570900000000, -0.0000305900000000 ] - [ 0.0000000000000000, -0.0009650700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010340200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0035526000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0029095600000000, 0.0000000000000000 ] - [ -0.0000905700000000, 0.0027889800000000, -0.0000858300000000 ] - [ 0.0000905700000000, 0.0027889800000000, 0.0000858300000000 ] - [ 0.0091382000000000, 0.0037357400000000, -0.0054455200000000 ] - [ -0.0008972500000000, 0.0002294800000000, 0.0000177300000000 ] - [ 0.0000430000000000, 0.0005993800000000, 0.0001672200000000 ] - [ 0.0000301600000000, 0.0004717000000000, 0.0002313000000000 ] - [ -0.0000301600000000, 0.0004717000000000, -0.0002313000000000 ] - [ -0.0000430000000000, 0.0005993800000000, -0.0001672200000000 ] - [ 0.0008972500000000, 0.0002294800000000, -0.0000177300000000 ] - [ -0.0091382000000000, 0.0037357400000000, 0.0054455200000000 ] - [ -0.0000438300000000, -0.0006848500000000, -0.0006539800000000 ] - [ -0.0003030000000000, -0.0006576100000000, -0.0006810800000000 ] - [ 0.0008032900000000, 0.0023482600000000, 0.0025195000000000 ] - [ 0.0007137800000000, 0.0027035800000000, 0.0023097100000000 ] - [ 0.0013401900000000, -0.0048649300000000, 0.0063132400000000 ] - [ 0.0006984100000000, -0.0024648700000000, 0.0025871000000000 ] - [ -0.0006984100000000, -0.0024648700000000, -0.0025871000000000 ] - [ -0.0013401900000000, -0.0048649300000000, -0.0063132400000000 ] - [ 0.0004854600000000, 0.0008154300000000, 0.0006691400000000 ] - [ -0.0017859500000000, 0.0033014000000000, 0.0028556100000000 ] - [ 0.0017859500000000, 0.0033014000000000, -0.0028556100000000 ] - [ -0.0004854600000000, 0.0008154300000000, -0.0006691400000000 ] - [ 0.0003030000000000, -0.0006576100000000, 0.0006810800000000 ] - [ 0.0000438300000000, -0.0006848500000000, 0.0006539800000000 ] - [ -0.0007137800000000, 0.0027035800000000, -0.0023097100000000 ] - [ -0.0008032900000000, 0.0023482600000000, -0.0025195000000000 ] - [ -0.0001970400000000, -0.0005991100000000, -0.0010145200000000 ] - [ -0.0002081500000000, -0.0005974600000000, -0.0008479700000000 ] - [ 0.0008270200000000, 0.0022410700000000, 0.0030218200000000 ] - [ 0.0007423400000000, 0.0022324400000000, 0.0026299200000000 ] - [ 0.0005892500000000, -0.0020539100000000, 0.0023718900000000 ] - [ 0.0007648200000000, -0.0015370000000000, 0.0023499600000000 ] - [ -0.0007648200000000, -0.0015370000000000, -0.0023499600000000 ] - [ -0.0005892500000000, -0.0020539100000000, -0.0023718900000000 ] - [ -0.0021223000000000, 0.0023981900000000, -0.0020915900000000 ] - [ 0.0003768500000000, 0.0007355000000000, 0.0006413600000000 ] - [ -0.0003768500000000, 0.0007355000000000, -0.0006413600000000 ] - [ 0.0021223000000000, 0.0023981900000000, 0.0020915900000000 ] - [ 0.0002081500000000, -0.0005974600000000, 0.0008479700000000 ] - [ 0.0001970400000000, -0.0005991100000000, 0.0010145200000000 ] - [ -0.0007423400000000, 0.0022324400000000, -0.0026299200000000 ] - [ -0.0008270200000000, 0.0022410700000000, -0.0030218200000000 ] - [ -0.0003750100000000, 0.0015010100000000, -0.0018021200000000 ] - [ -0.0002192900000000, 0.0008386200000000, -0.0016127700000000 ] - [ 0.0002192900000000, 0.0008386200000000, 0.0016127700000000 ] - [ 0.0003750100000000, 0.0015010100000000, 0.0018021200000000 ] - [ 0.0004221900000000, -0.0015519400000000, 0.0018846100000000 ] - [ 0.0003076600000000, -0.0000657100000000, 0.0014729400000000 ] - [ -0.0003076600000000, -0.0000657100000000, -0.0014729400000000 ] - [ -0.0004221900000000, -0.0015519400000000, -0.0018846100000000 ] - [ -0.0003626900000000, 0.0020521700000000, -0.0019523300000000 ] - [ -0.0004695300000000, 0.0018329600000000, -0.0018921200000000 ] - [ 0.0004695300000000, 0.0018329600000000, 0.0018921200000000 ] - [ 0.0003626900000000, 0.0020521700000000, 0.0019523300000000 ] - [ 0.0082443800000000, -0.0329173700000000, -0.0001665800000000 ] - [ 0.0000005300000000, -0.0025041500000000, 0.0016957100000000 ] - [ -0.0000005300000000, -0.0025041500000000, -0.0016957100000000 ] - [ -0.0082443800000000, -0.0329173700000000, 0.0001665800000000 ]- atom: 9 displacement: [ -0.0001976533926064, 0.0000000000000000, 0.0099980464660048 ] forces: - [ 0.0002252700000000, 0.0044063400000000, 0.0002294200000000 ] - [ -0.0022132700000000, 0.0147778900000000, 0.0171350900000000 ] - [ -0.0031837300000000, -0.0033562300000000, 0.0125186000000000 ] - [ -0.0008612600000000, 0.0069766000000000, -0.0042974200000000 ] - [ -0.0004154500000000, -0.0056503200000000, -0.0021916500000000 ] - [ -0.0006468500000000, -0.0052195800000000, -0.0009835300000000 ] - [ 0.0004390900000000, -0.0061656000000000, 0.0035485100000000 ] - [ 0.0006716000000000, -0.0057347300000000, 0.0023373100000000 ] - [ 0.1622431700000000, 0.0011529800000000, -0.1486099100000000 ] - [ -0.0036011200000000, 0.0010745300000000, 0.0010169100000000 ] - [ -0.0005072500000000, -0.0011233400000000, 0.0006755500000000 ] - [ -0.0005073400000000, -0.0010235300000000, 0.0006759600000000 ] - [ -0.0104206200000000, -0.0079798000000000, -0.0182901700000000 ] - [ -0.0104137100000000, 0.0025898400000000, -0.0184057200000000 ] - [ 0.0011061100000000, 0.0027272400000000, 0.0012264900000000 ] - [ -0.0001835300000000, 0.0027267600000000, 0.0002237600000000 ] - [ -0.0005184000000000, -0.0012917300000000, -0.0000577500000000 ] - [ 0.0007075200000000, -0.0029677300000000, -0.0012157000000000 ] - [ 0.0007102500000000, 0.0005833500000000, 0.0034236200000000 ] - [ -0.0008355200000000, 0.0003963800000000, 0.0011282900000000 ] - [ -0.0009373700000000, 0.0010154800000000, 0.0009244300000000 ] - [ 0.0006010400000000, 0.0008315300000000, 0.0032181300000000 ] - [ 0.0005953900000000, 0.0015536500000000, -0.0014258000000000 ] - [ -0.0006245700000000, -0.0001183800000000, -0.0002608800000000 ] - [ 0.0006716900000000, 0.0043286200000000, 0.0024095300000000 ] - [ -0.0000077500000000, 0.0048633600000000, 0.0020244400000000 ] - [ -0.0010939600000000, 0.0065216500000000, -0.0025021900000000 ] - [ -0.0004157800000000, 0.0070645100000000, -0.0021181000000000 ] - [ 0.0008197800000000, -0.0063460400000000, 0.0003035500000000 ] - [ -0.0014859400000000, -0.0053886600000000, -0.0010852700000000 ] - [ -0.0003985600000000, -0.0059987500000000, 0.0034443800000000 ] - [ 0.0018997300000000, -0.0050459500000000, 0.0048288100000000 ] - [ 0.0006711500000000, 0.0011081900000000, -0.0011534600000000 ] - [ 0.0006753800000000, 0.0010385000000000, -0.0011558900000000 ] - [ -0.0010744700000000, -0.0010734700000000, 0.0024559400000000 ] - [ -0.0012146400000000, -0.0010738800000000, 0.0008596200000000 ] - [ -0.0002706700000000, -0.0027268400000000, -0.0017809300000000 ] - [ -0.0008412200000000, -0.0027270800000000, -0.0007168300000000 ] - [ 0.0007430400000000, 0.0024926400000000, 0.0015856800000000 ] - [ 0.0007421800000000, 0.0029592400000000, 0.0015851700000000 ] - [ -0.0034883300000000, 0.0179502300000000, 0.0039983300000000 ] - [ 0.0011345900000000, -0.0024920500000000, -0.0011021300000000 ] - [ -0.0001002600000000, 0.0005117700000000, 0.0002746000000000 ] - [ 0.0002319300000000, -0.0002557900000000, 0.0010910600000000 ] - [ 0.0001261600000000, 0.0016656000000000, 0.0008884700000000 ] - [ -0.0002059700000000, 0.0008991000000000, 0.0000723400000000 ] - [ 0.0010239500000000, 0.0010777500000000, -0.0013036600000000 ] - [ -0.0035849000000000, -0.0194405900000000, 0.0038031800000000 ] - [ -0.0004461100000000, -0.0006483400000000, -0.0009223400000000 ] - [ 0.0000324800000000, -0.0017478700000000, -0.0039407800000000 ] - [ 0.0011030600000000, 0.0025389000000000, 0.0022481300000000 ] - [ 0.0003516500000000, 0.0029425900000000, 0.0017572900000000 ] - [ -0.0045338300000000, -0.0034576200000000, 0.0027573100000000 ] - [ 0.0033876600000000, -0.0030520300000000, 0.0017972300000000 ] - [ 0.0018556600000000, -0.0015831400000000, -0.0031988900000000 ] - [ -0.0061044200000000, -0.0011004700000000, -0.0024191200000000 ] - [ 0.0005998000000000, 0.0011356900000000, 0.0012977800000000 ] - [ 0.0008642200000000, -0.0025101300000000, 0.0021172400000000 ] - [ 0.0004278600000000, 0.0038810400000000, 0.0006302800000000 ] - [ 0.0001529700000000, 0.0002217900000000, -0.0001704300000000 ] - [ 0.0004774600000000, 0.0003836400000000, -0.0024658300000000 ] - [ 0.0000023200000000, -0.0007106100000000, 0.0005439900000000 ] - [ -0.0011653100000000, 0.0016812200000000, -0.0032359900000000 ] - [ -0.0004134500000000, 0.0020893700000000, -0.0027458100000000 ] - [ -0.0006719900000000, -0.0002893700000000, -0.0015919700000000 ] - [ 0.0001587800000000, -0.0004447900000000, -0.0012678600000000 ] - [ 0.0007137300000000, 0.0012136900000000, -0.0014900600000000 ] - [ 0.0006939300000000, 0.0023525800000000, 0.0025556600000000 ] - [ 0.0007599700000000, -0.0022857300000000, 0.0026633800000000 ] - [ 0.0006709200000000, -0.0004718900000000, 0.0019186400000000 ] - [ -0.0008450300000000, -0.0041583900000000, -0.0030777200000000 ] - [ -0.0007590700000000, -0.0023433900000000, -0.0023313600000000 ] - [ -0.0037871900000000, 0.0032251100000000, 0.0031330100000000 ] - [ 0.0029478100000000, 0.0013027700000000, 0.0010590400000000 ] - [ 0.0025028100000000, 0.0000570900000000, -0.0004093100000000 ] - [ -0.0042445900000000, -0.0018976300000000, 0.0016245700000000 ] - [ 0.0006057400000000, -0.0009128500000000, 0.0001993300000000 ] - [ -0.0002242200000000, -0.0010667300000000, -0.0001248400000000 ] - [ -0.0008240400000000, 0.0022766100000000, -0.0024370900000000 ] - [ -0.0008014000000000, 0.0034210600000000, -0.0064904200000000 ] - [ 0.0000243100000000, 0.0012974300000000, -0.0033431200000000 ] - [ -0.0005460500000000, 0.0013405000000000, -0.0044693000000000 ] - [ 0.0002926400000000, 0.0021638200000000, -0.0006117900000000 ] - [ 0.0008684100000000, 0.0022098800000000, 0.0005188400000000 ] - [ 0.0006177300000000, -0.0017533500000000, 0.0028251000000000 ] - [ -0.0000330300000000, -0.0014132800000000, 0.0038021400000000 ] - [ -0.0008744700000000, -0.0020904100000000, -0.0000672900000000 ] - [ -0.0002259500000000, -0.0017527700000000, -0.0010358200000000 ] - [ -0.0005890000000000, 0.0017506700000000, -0.0031625000000000 ] - [ -0.0001618300000000, 0.0017135200000000, -0.0023509500000000 ] - [ 0.0006806500000000, 0.0017928200000000, 0.0015117700000000 ] - [ 0.0002536200000000, 0.0017559800000000, 0.0007004700000000 ] - [ -0.0632904000000000, 0.0006394500000000, 0.0711568300000000 ] - [ 0.0054648000000000, 0.0007373800000000, 0.0063770200000000 ] - [ 0.0046240000000000, -0.0042398200000000, 0.0025177400000000 ] - [ -0.0665801800000000, -0.0042876500000000, 0.0683976500000000 ]- atom: 13 displacement: [ 0.0099999559650255, 0.0000000000000000, -0.0000296765488421 ] forces: - [ 0.0004198100000000, 0.0229549200000000, 0.0210426700000000 ] - [ 0.0021309800000000, 0.0041368200000000, -0.0004603300000000 ] - [ -0.0006491300000000, -0.0114038100000000, 0.0163851100000000 ] - [ 0.0010470500000000, 0.0072728800000000, -0.0050228700000000 ] - [ -0.0010970300000000, -0.0046749400000000, -0.0004919200000000 ] - [ -0.0001494300000000, -0.0058513900000000, -0.0024211800000000 ] - [ -0.0000084200000000, -0.0067105000000000, 0.0040367600000000 ] - [ 0.0009364600000000, -0.0055327500000000, 0.0021054500000000 ] - [ 0.0225345500000000, 0.0032594600000000, -0.0099218900000000 ] - [ 0.0227469900000000, -0.0011775600000000, -0.0099114400000000 ] - [ -0.0020445700000000, -0.0010737900000000, 0.0010621200000000 ] - [ 0.0008895000000000, -0.0010737300000000, -0.0001666700000000 ] - [ -0.2184551700000000, -0.0007069800000000, -0.1282144400000000 ] - [ 0.0063163100000000, -0.0027226600000000, 0.0026297700000000 ] - [ 0.0004796500000000, 0.0026591600000000, 0.0004423900000000 ] - [ 0.0004774900000000, 0.0027935600000000, 0.0004418800000000 ] - [ -0.0002319900000000, 0.0016358400000000, -0.0004369700000000 ] - [ 0.0013347400000000, -0.0019136200000000, -0.0000260600000000 ] - [ -0.0024308200000000, 0.0008736400000000, -0.0013301900000000 ] - [ 0.0012045900000000, 0.0007782800000000, 0.0006597600000000 ] - [ -0.0025364600000000, 0.0005400000000000, -0.0015153500000000 ] - [ 0.0010987200000000, 0.0006309700000000, 0.0004554800000000 ] - [ -0.0003281800000000, -0.0030681700000000, -0.0006360600000000 ] - [ 0.0012244400000000, 0.0005049300000000, -0.0002269800000000 ] - [ -0.0003936500000000, 0.0054922700000000, 0.0016347600000000 ] - [ 0.0010789600000000, 0.0052163400000000, 0.0024201200000000 ] - [ -0.0014787200000000, 0.0058933500000000, -0.0028911000000000 ] - [ -0.0000075600000000, 0.0061661200000000, -0.0021076100000000 ] - [ -0.0016683000000000, -0.0047612000000000, -0.0025918900000000 ] - [ 0.0009384600000000, -0.0057967500000000, -0.0011222500000000 ] - [ -0.0005866100000000, -0.0066180100000000, 0.0019377600000000 ] - [ 0.0020285200000000, -0.0055908300000000, 0.0034035000000000 ] - [ -0.0026290900000000, 0.0010735500000000, -0.0003172500000000 ] - [ 0.0017952000000000, 0.0010735000000000, -0.0008036900000000 ] - [ 0.0000847300000000, -0.0011645900000000, 0.0007375100000000 ] - [ 0.0000774200000000, -0.0009837800000000, 0.0007415500000000 ] - [ 0.0001672900000000, -0.0026168900000000, -0.0005758400000000 ] - [ 0.0001625700000000, -0.0028369200000000, -0.0005793300000000 ] - [ -0.0018561800000000, 0.0027268200000000, 0.0003802300000000 ] - [ 0.0014724700000000, 0.0027261600000000, 0.0009081600000000 ] - [ -0.0125712700000000, 0.0241860200000000, 0.0026324900000000 ] - [ 0.0014540500000000, -0.0035024400000000, -0.0009069600000000 ] - [ 0.0001335200000000, -0.0002080900000000, 0.0007858200000000 ] - [ 0.0001814000000000, 0.0007699200000000, 0.0001698000000000 ] - [ 0.0000281600000000, 0.0016190400000000, 0.0005837900000000 ] - [ 0.0000735200000000, 0.0006401700000000, -0.0000316800000000 ] - [ -0.0128710600000000, -0.0258132900000000, 0.0024078300000000 ] - [ 0.0013436100000000, 0.0020783900000000, -0.0011025700000000 ] - [ 0.0008879800000000, -0.0015959700000000, -0.0036838100000000 ] - [ -0.0010042100000000, -0.0003772500000000, -0.0002592000000000 ] - [ 0.0015790100000000, 0.0019589100000000, 0.0028033600000000 ] - [ 0.0001336000000000, 0.0025595900000000, 0.0020711100000000 ] - [ 0.0098916500000000, -0.0018703400000000, 0.0064308600000000 ] - [ -0.0029556900000000, -0.0030247400000000, 0.0017485500000000 ] - [ 0.0084897500000000, -0.0027531900000000, 0.0013269400000000 ] - [ -0.0044662800000000, -0.0016141700000000, -0.0032370600000000 ] - [ 0.0007459100000000, -0.0043858100000000, 0.0002774100000000 ] - [ -0.0012432500000000, 0.0015350900000000, 0.0008988700000000 ] - [ 0.0002677900000000, 0.0057531500000000, -0.0012088700000000 ] - [ -0.0016862600000000, -0.0001814600000000, -0.0005680500000000 ] - [ 0.0013267500000000, 0.0002355400000000, -0.0022098300000000 ] - [ -0.0005547600000000, -0.0009838500000000, 0.0012113300000000 ] - [ 0.0000617100000000, 0.0026724900000000, -0.0021871300000000 ] - [ -0.0013835200000000, 0.0020679700000000, -0.0029232500000000 ] - [ 0.0004205200000000, -0.0006155600000000, -0.0011149100000000 ] - [ -0.0009067500000000, -0.0004719700000000, -0.0010949100000000 ] - [ 0.0009280700000000, 0.0012251100000000, -0.0009365300000000 ] - [ 0.0003625300000000, 0.0026245000000000, 0.0029978300000000 ] - [ 0.0012614300000000, -0.0000520300000000, 0.0018094600000000 ] - [ 0.0003795100000000, -0.0024107400000000, 0.0026625500000000 ] - [ -0.0002587500000000, -0.0045784900000000, -0.0031826700000000 ] - [ -0.0011368600000000, -0.0022157600000000, -0.0023293200000000 ] - [ 0.0035979100000000, -0.0023126000000000, 0.0037195200000000 ] - [ -0.0024473900000000, 0.0017508200000000, 0.0001533700000000 ] - [ 0.0031832700000000, 0.0036293000000000, 0.0022395000000000 ] - [ -0.0028967500000000, -0.0003799900000000, -0.0013075300000000 ] - [ 0.0008685000000000, -0.0007443900000000, 0.0003518100000000 ] - [ -0.0004609500000000, -0.0008871300000000, 0.0003716900000000 ] - [ -0.0005875700000000, 0.0034061900000000, -0.0059321600000000 ] - [ -0.0011569200000000, 0.0020071400000000, -0.0019998300000000 ] - [ 0.0004330300000000, 0.0025164400000000, -0.0021674600000000 ] - [ -0.0015088700000000, 0.0016950400000000, -0.0030717000000000 ] - [ 0.0012674800000000, 0.0009843600000000, 0.0016969100000000 ] - [ -0.0006679900000000, 0.0018145100000000, 0.0007881600000000 ] - [ 0.0014492300000000, -0.0030538700000000, 0.0022490500000000 ] - [ -0.0004835500000000, -0.0012198000000000, 0.0026089800000000 ] - [ 0.0006090300000000, -0.0004473800000000, -0.0016243400000000 ] - [ -0.0013236800000000, -0.0022869600000000, -0.0012539200000000 ] - [ 0.0002267100000000, 0.0018942700000000, -0.0030310400000000 ] - [ -0.0009686700000000, 0.0016791700000000, -0.0020380500000000 ] - [ 0.0010683600000000, 0.0016124500000000, 0.0008333200000000 ] - [ -0.0001293400000000, 0.0018274700000000, 0.0018257100000000 ] - [ 0.0977879900000000, 0.0325638900000000, 0.0518166700000000 ] - [ -0.0100320200000000, -0.0015191500000000, 0.0067317000000000 ] - [ 0.0999845200000000, -0.0379478500000000, 0.0507144200000000 ] - [ -0.0108197300000000, -0.0019823900000000, 0.0028302700000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0073837400000000, -0.0072939300000000, -0.0028459900000000 ] - [ -0.0002190000000000, 0.0046624700000000, 0.0015704000000000 ] - [ -0.0073837400000000, -0.0072939300000000, 0.0028459900000000 ] - [ 0.0002190000000000, 0.0046624700000000, -0.0015704000000000 ] - [ -0.0006454700000000, -0.0051981500000000, -0.0010559700000000 ] - [ -0.0006461300000000, -0.0056419100000000, -0.0020591900000000 ] - [ 0.0006454700000000, -0.0051981500000000, 0.0010559700000000 ] - [ 0.0006461300000000, -0.0056419100000000, 0.0020591900000000 ] - [ 0.0046294400000000, -0.0010982200000000, -0.0052030100000000 ] - [ -0.0046294400000000, -0.0010982200000000, 0.0052030100000000 ] - [ 0.0000000000000000, -0.0009560900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010559800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0841315500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0031581700000000, 0.0000000000000000 ] - [ -0.0000681600000000, 0.0026572800000000, 0.0000328800000000 ] - [ 0.0000681600000000, 0.0026572800000000, -0.0000328800000000 ] - [ 0.0014923200000000, 0.0023887900000000, -0.0008512300000000 ] - [ -0.0012228100000000, -0.0003380100000000, 0.0001007800000000 ] - [ 0.0005909200000000, 0.0004317600000000, 0.0014266500000000 ] - [ -0.0000218100000000, 0.0005391700000000, 0.0000426600000000 ] - [ -0.0005909200000000, 0.0004317600000000, -0.0014266500000000 ] - [ 0.0000218100000000, 0.0005391700000000, -0.0000426600000000 ] - [ -0.0014923200000000, 0.0023887900000000, 0.0008512300000000 ] - [ 0.0012228100000000, -0.0003380100000000, -0.0001007800000000 ] - [ 0.0007183700000000, 0.0071296700000000, 0.0028230100000000 ] - [ 0.0004915900000000, 0.0061923900000000, 0.0025483900000000 ] - [ -0.0007183700000000, 0.0071296700000000, -0.0028230100000000 ] - [ -0.0004915900000000, 0.0061923900000000, -0.0025483900000000 ] - [ -0.0002492000000000, -0.0064679300000000, -0.0025330300000000 ] - [ -0.0006999100000000, -0.0058615200000000, -0.0023774600000000 ] - [ 0.0002492000000000, -0.0064679300000000, 0.0025330300000000 ] - [ 0.0006999100000000, -0.0058615200000000, 0.0023774600000000 ] - [ 0.0000000000000000, 0.0019035600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012582700000000, 0.0000000000000000 ] - [ -0.0000433200000000, -0.0011368400000000, 0.0002324000000000 ] - [ 0.0000433200000000, -0.0011368400000000, -0.0002324000000000 ] - [ -0.0001122700000000, -0.0022930900000000, -0.0002906300000000 ] - [ 0.0001122700000000, -0.0022930900000000, 0.0002906300000000 ] - [ 0.0000000000000000, 0.0025200600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0027966600000000, 0.0000000000000000 ] - [ 0.0057222100000000, 0.0048875200000000, 0.0050885700000000 ] - [ 0.0000773500000000, -0.0005750000000000, 0.0002433600000000 ] - [ 0.0000933500000000, 0.0013895200000000, -0.0002877300000000 ] - [ 0.0000347500000000, 0.0008901500000000, 0.0000855900000000 ] - [ -0.0000933500000000, 0.0013895200000000, 0.0002877300000000 ] - [ -0.0000347500000000, 0.0008901500000000, -0.0000855900000000 ] - [ -0.0057222100000000, 0.0048875200000000, -0.0050885700000000 ] - [ -0.0000773500000000, -0.0005750000000000, -0.0002433600000000 ] - [ -0.0004966500000000, -0.0003296200000000, -0.0003253800000000 ] - [ -0.0000802100000000, -0.0005175700000000, -0.0008666500000000 ] - [ 0.0007779600000000, 0.0021216000000000, 0.0030641800000000 ] - [ 0.0007330300000000, 0.0024313200000000, 0.0026300700000000 ] - [ 0.0005979200000000, 0.0019376500000000, 0.0012484400000000 ] - [ 0.0007875800000000, -0.0019148800000000, 0.0025910600000000 ] - [ -0.0005979200000000, 0.0019376500000000, -0.0012484400000000 ] - [ -0.0007875800000000, -0.0019148800000000, -0.0025910600000000 ] - [ -0.0042761900000000, -0.0035549200000000, -0.0037789900000000 ] - [ 0.0007323300000000, 0.0009249100000000, 0.0006423300000000 ] - [ 0.0042761900000000, -0.0035549200000000, 0.0037789900000000 ] - [ -0.0007323300000000, 0.0009249100000000, -0.0006423300000000 ] - [ 0.0004966500000000, -0.0003296200000000, 0.0003253800000000 ] - [ 0.0000802100000000, -0.0005175700000000, 0.0008666500000000 ] - [ -0.0007779600000000, 0.0021216000000000, -0.0030641800000000 ] - [ -0.0007330300000000, 0.0024313200000000, -0.0026300700000000 ] - [ -0.0002677300000000, -0.0009090600000000, -0.0006614100000000 ] - [ -0.0001426100000000, -0.0008754100000000, -0.0006313700000000 ] - [ 0.0007974500000000, 0.0021888400000000, 0.0015198500000000 ] - [ 0.0007339300000000, 0.0022487800000000, 0.0023936400000000 ] - [ 0.0008300800000000, -0.0038826900000000, 0.0028597200000000 ] - [ 0.0008314000000000, -0.0026486000000000, 0.0025279400000000 ] - [ -0.0008300800000000, -0.0038826900000000, -0.0028597200000000 ] - [ -0.0008314000000000, -0.0026486000000000, -0.0025279400000000 ] - [ -0.0027443700000000, -0.0029785700000000, 0.0031830700000000 ] - [ 0.0009009300000000, 0.0004626100000000, 0.0008545000000000 ] - [ 0.0027443700000000, -0.0029785700000000, -0.0031830700000000 ] - [ -0.0009009300000000, 0.0004626100000000, -0.0008545000000000 ] - [ 0.0002677300000000, -0.0009090600000000, 0.0006614100000000 ] - [ 0.0001426100000000, -0.0008754100000000, 0.0006313700000000 ] - [ -0.0007974500000000, 0.0021888400000000, -0.0015198500000000 ] - [ -0.0007339300000000, 0.0022487800000000, -0.0023936400000000 ] - [ -0.0004541300000000, 0.0022540800000000, -0.0018389300000000 ] - [ -0.0004661100000000, 0.0017705100000000, -0.0019821400000000 ] - [ 0.0004541300000000, 0.0022540800000000, 0.0018389300000000 ] - [ 0.0004661100000000, 0.0017705100000000, 0.0019821400000000 ] - [ 0.0008798600000000, -0.0037843100000000, 0.0018858000000000 ] - [ 0.0003723900000000, -0.0024611300000000, 0.0020235100000000 ] - [ -0.0008798600000000, -0.0037843100000000, -0.0018858000000000 ] - [ -0.0003723900000000, -0.0024611300000000, -0.0020235100000000 ] - [ -0.0002605900000000, 0.0013074300000000, -0.0019451000000000 ] - [ -0.0004484900000000, 0.0016078800000000, -0.0018613100000000 ] - [ 0.0002605900000000, 0.0013074300000000, 0.0019451000000000 ] - [ 0.0004484900000000, 0.0016078800000000, 0.0018613100000000 ] - [ 0.0478977100000000, 0.0511712500000000, 0.0333397100000000 ] - [ 0.0015785300000000, -0.0014226100000000, 0.0010529900000000 ] - [ -0.0478977100000000, 0.0511712500000000, -0.0333397100000000 ] - [ -0.0015785300000000, -0.0014226100000000, -0.0010529900000000 ]- atom: 13 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0063387900000000, 0.0186946100000000, 0.0073901500000000 ] - [ 0.0013059200000000, 0.0067156000000000, 0.0029486200000000 ] - [ 0.0063387900000000, 0.0186946100000000, -0.0073901500000000 ] - [ -0.0013059200000000, 0.0067156000000000, -0.0029486200000000 ] - [ -0.0004424500000000, -0.0061819500000000, -0.0034545200000000 ] - [ -0.0004408200000000, -0.0057443700000000, -0.0024671100000000 ] - [ 0.0004424500000000, -0.0061819500000000, 0.0034545200000000 ] - [ 0.0004408200000000, -0.0057443700000000, 0.0024671100000000 ] - [ -0.0045887300000000, 0.0032376400000000, 0.0051859600000000 ] - [ 0.0045887300000000, 0.0032376400000000, -0.0051859600000000 ] - [ 0.0000000000000000, -0.0011902700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010906800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0784784800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0022960400000000, 0.0000000000000000 ] - [ 0.0000660500000000, 0.0027931600000000, -0.0000338700000000 ] - [ -0.0000660500000000, 0.0027931600000000, 0.0000338700000000 ] - [ -0.0013689800000000, -0.0037822200000000, 0.0010366600000000 ] - [ 0.0013110300000000, -0.0010701600000000, 0.0001021100000000 ] - [ -0.0004851800000000, 0.0009785700000000, -0.0012286400000000 ] - [ 0.0001273200000000, 0.0008696900000000, 0.0001587800000000 ] - [ 0.0004851800000000, 0.0009785700000000, 0.0012286400000000 ] - [ -0.0001273200000000, 0.0008696900000000, -0.0001587800000000 ] - [ 0.0013689800000000, -0.0037822200000000, -0.0010366600000000 ] - [ -0.0013110300000000, -0.0010701600000000, -0.0001021100000000 ] - [ 0.0003696500000000, 0.0042638400000000, 0.0017113300000000 ] - [ 0.0005957000000000, 0.0051983800000000, 0.0019835300000000 ] - [ -0.0003696500000000, 0.0042638400000000, -0.0017113300000000 ] - [ -0.0005957000000000, 0.0051983800000000, -0.0019835300000000 ] - [ -0.0008367900000000, -0.0049183100000000, -0.0019963100000000 ] - [ -0.0003867000000000, -0.0055224400000000, -0.0021497100000000 ] - [ 0.0008367900000000, -0.0049183100000000, 0.0019963100000000 ] - [ 0.0003867000000000, -0.0055224400000000, 0.0021497100000000 ] - [ 0.0000000000000000, 0.0002488600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008896100000000, 0.0000000000000000 ] - [ 0.0000443400000000, -0.0010094500000000, -0.0002325900000000 ] - [ -0.0000443400000000, -0.0010094500000000, 0.0002325900000000 ] - [ 0.0001094900000000, -0.0031537700000000, 0.0002895200000000 ] - [ -0.0001094900000000, -0.0031537700000000, -0.0002895200000000 ] - [ 0.0000000000000000, 0.0029322400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0026548600000000, 0.0000000000000000 ] - [ -0.0057132500000000, -0.0062710000000000, -0.0049326900000000 ] - [ 0.0000265700000000, -0.0008307400000000, -0.0000374400000000 ] - [ 0.0000127600000000, 0.0000277400000000, 0.0004896100000000 ] - [ 0.0000715200000000, 0.0005237800000000, 0.0001168700000000 ] - [ -0.0000127600000000, 0.0000277400000000, -0.0004896100000000 ] - [ -0.0000715200000000, 0.0005237800000000, -0.0001168700000000 ] - [ 0.0057132500000000, -0.0062710000000000, 0.0049326900000000 ] - [ -0.0000265700000000, -0.0008307400000000, 0.0000374400000000 ] - [ 0.0000506100000000, -0.0010215300000000, -0.0011368200000000 ] - [ -0.0003664100000000, -0.0008379900000000, -0.0005994100000000 ] - [ 0.0007386400000000, 0.0025097500000000, 0.0019347200000000 ] - [ 0.0007851000000000, 0.0021996200000000, 0.0023664200000000 ] - [ 0.0009101500000000, -0.0065461900000000, 0.0037711700000000 ] - [ 0.0007287900000000, -0.0027089900000000, 0.0024023300000000 ] - [ -0.0009101500000000, -0.0065461900000000, -0.0037711700000000 ] - [ -0.0007287900000000, -0.0027089900000000, -0.0024023300000000 ] - [ 0.0046940700000000, 0.0049159300000000, 0.0052181200000000 ] - [ -0.0002818800000000, 0.0004387600000000, 0.0008211400000000 ] - [ -0.0046940700000000, 0.0049159300000000, -0.0052181200000000 ] - [ 0.0002818800000000, 0.0004387600000000, -0.0008211400000000 ] - [ -0.0000506100000000, -0.0010215300000000, 0.0011368200000000 ] - [ 0.0003664100000000, -0.0008379900000000, 0.0005994100000000 ] - [ -0.0007386400000000, 0.0025097500000000, -0.0019347200000000 ] - [ -0.0007851000000000, 0.0021996200000000, -0.0023664200000000 ] - [ -0.0001798200000000, -0.0004529400000000, -0.0008043500000000 ] - [ -0.0003051700000000, -0.0004853000000000, -0.0008350600000000 ] - [ 0.0007173800000000, 0.0024366900000000, 0.0034652800000000 ] - [ 0.0007835000000000, 0.0023783200000000, 0.0025988100000000 ] - [ 0.0006866000000000, -0.0007579500000000, 0.0021334400000000 ] - [ 0.0006864100000000, -0.0019850600000000, 0.0024658600000000 ] - [ -0.0006866000000000, -0.0007579500000000, -0.0021334400000000 ] - [ -0.0006864100000000, -0.0019850600000000, -0.0024658600000000 ] - [ 0.0031944300000000, 0.0043488000000000, -0.0017202800000000 ] - [ -0.0004537500000000, 0.0008916500000000, 0.0006142300000000 ] - [ -0.0031944300000000, 0.0043488000000000, 0.0017202800000000 ] - [ 0.0004537500000000, 0.0008916500000000, -0.0006142300000000 ] - [ 0.0001798200000000, -0.0004529400000000, 0.0008043500000000 ] - [ 0.0003051700000000, -0.0004853000000000, 0.0008350600000000 ] - [ -0.0007173800000000, 0.0024366900000000, -0.0034652800000000 ] - [ -0.0007835000000000, 0.0023783200000000, -0.0025988100000000 ] - [ -0.0003889100000000, 0.0012507200000000, -0.0020249800000000 ] - [ -0.0003770200000000, 0.0017351000000000, -0.0018808600000000 ] - [ 0.0003889100000000, 0.0012507200000000, 0.0020249800000000 ] - [ 0.0003770200000000, 0.0017351000000000, 0.0018808600000000 ] - [ -0.0000385400000000, 0.0002607000000000, 0.0019782800000000 ] - [ 0.0004704300000000, -0.0010526600000000, 0.0018404600000000 ] - [ 0.0000385400000000, 0.0002607000000000, -0.0019782800000000 ] - [ -0.0004704300000000, -0.0010526600000000, -0.0018404600000000 ] - [ -0.0005803600000000, 0.0021958000000000, -0.0019154100000000 ] - [ -0.0003945300000000, 0.0018973300000000, -0.0020010800000000 ] - [ 0.0005803600000000, 0.0021958000000000, 0.0019154100000000 ] - [ 0.0003945300000000, 0.0018973300000000, 0.0020010800000000 ] - [ -0.0478876500000000, -0.0546543400000000, -0.0300478000000000 ] - [ -0.0007195100000000, -0.0020883900000000, 0.0028005300000000 ] - [ 0.0478876500000000, -0.0546543400000000, 0.0300478000000000 ] - [ 0.0007195100000000, -0.0020883900000000, -0.0028005300000000 ]- atom: 13 displacement: [ -0.0001976533926064, 0.0000000000000000, 0.0099980464660048 ] forces: - [ 0.0081733800000000, 0.0110572600000000, 0.0165259400000000 ] - [ -0.0011249500000000, 0.0039031100000000, 0.0002661700000000 ] - [ 0.0069585800000000, 0.0002907600000000, 0.0119096000000000 ] - [ -0.0022006400000000, 0.0074741800000000, -0.0042520000000000 ] - [ -0.0005601500000000, -0.0049879200000000, -0.0009498400000000 ] - [ -0.0005092300000000, -0.0055403600000000, -0.0020447000000000 ] - [ 0.0005247000000000, -0.0063978000000000, 0.0035873800000000 ] - [ 0.0005778100000000, -0.0058443400000000, 0.0024846600000000 ] - [ 0.0124771500000000, -0.0013876400000000, -0.0178407800000000 ] - [ 0.0124690300000000, 0.0035955800000000, -0.0179492000000000 ] - [ -0.0012533300000000, -0.0010734000000000, 0.0011794900000000 ] - [ 0.0001403000000000, -0.0010739000000000, 0.0002299700000000 ] - [ -0.1242748300000000, -0.0018376800000000, -0.1439992300000000 ] - [ 0.0025067100000000, -0.0027255200000000, 0.0008289800000000 ] - [ 0.0004347700000000, 0.0027614300000000, 0.0006944500000000 ] - [ 0.0004341600000000, 0.0026920800000000, 0.0006937300000000 ] - [ -0.0006795000000000, -0.0034706100000000, -0.0012613700000000 ] - [ 0.0010012200000000, -0.0018027400000000, -0.0002929200000000 ] - [ -0.0000269200000000, 0.0003152600000000, 0.0037202600000000 ] - [ 0.0006849100000000, 0.0006105900000000, 0.0007760600000000 ] - [ -0.0001346000000000, 0.0010972200000000, 0.0035027200000000 ] - [ 0.0005764500000000, 0.0008024700000000, 0.0005754600000000 ] - [ -0.0007788900000000, 0.0020639700000000, -0.0014768100000000 ] - [ 0.0008889100000000, 0.0003900600000000, -0.0004947300000000 ] - [ 0.0001789300000000, 0.0051039700000000, 0.0022218400000000 ] - [ 0.0008741600000000, 0.0052760600000000, 0.0021634600000000 ] - [ -0.0009078500000000, 0.0062823600000000, -0.0023053100000000 ] - [ -0.0002127500000000, 0.0061092400000000, -0.0023625800000000 ] - [ -0.0012453300000000, -0.0065652600000000, -0.0005624300000000 ] - [ 0.0007938300000000, -0.0057397700000000, -0.0009673500000000 ] - [ -0.0001581400000000, -0.0048301300000000, 0.0039638400000000 ] - [ 0.0018784100000000, -0.0056492000000000, 0.0035610600000000 ] - [ 0.0003261900000000, 0.0010717700000000, -0.0017689300000000 ] - [ 0.0009414800000000, 0.0010736900000000, -0.0006813900000000 ] - [ -0.0010092500000000, -0.0011592000000000, 0.0015514000000000 ] - [ -0.0010066300000000, -0.0009902200000000, 0.0015498100000000 ] - [ -0.0005838900000000, -0.0024386700000000, -0.0011302400000000 ] - [ -0.0005841000000000, -0.0030143500000000, -0.0011300100000000 ] - [ 0.0004228700000000, 0.0027242200000000, 0.0020493600000000 ] - [ 0.0008815800000000, 0.0027261600000000, 0.0009558100000000 ] - [ -0.0038729500000000, 0.0174552700000000, 0.0033325500000000 ] - [ 0.0005010900000000, -0.0024837100000000, -0.0006997300000000 ] - [ 0.0002240600000000, -0.0001658200000000, 0.0008805900000000 ] - [ -0.0000340300000000, 0.0005027700000000, 0.0003026700000000 ] - [ 0.0001178400000000, 0.0015757000000000, 0.0006796700000000 ] - [ -0.0001398300000000, 0.0009075000000000, 0.0001014800000000 ] - [ -0.0039892600000000, -0.0189144600000000, 0.0031252300000000 ] - [ 0.0003945600000000, 0.0010674700000000, -0.0009025200000000 ] - [ -0.0003666000000000, -0.0017099000000000, -0.0039486700000000 ] - [ -0.0001768800000000, -0.0006931800000000, -0.0011614400000000 ] - [ 0.0011110300000000, 0.0030292600000000, 0.0017464500000000 ] - [ 0.0004153400000000, 0.0025528200000000, 0.0021564600000000 ] - [ 0.0014303200000000, -0.0005537800000000, 0.0075964700000000 ] - [ -0.0016133700000000, -0.0028061200000000, 0.0024820300000000 ] - [ 0.0001081900000000, -0.0039868600000000, 0.0022959800000000 ] - [ -0.0031245300000000, -0.0018285300000000, -0.0025150000000000 ] - [ -0.0015758900000000, -0.0038935400000000, 0.0026696700000000 ] - [ 0.0003792000000000, 0.0006624400000000, 0.0013130200000000 ] - [ -0.0020384200000000, 0.0052751700000000, 0.0011711500000000 ] - [ -0.0000700100000000, 0.0006932000000000, -0.0001570300000000 ] - [ 0.0000852100000000, 0.0003442400000000, -0.0024763900000000 ] - [ 0.0002661300000000, -0.0006664400000000, 0.0003064100000000 ] - [ -0.0004072300000000, 0.0015922300000000, -0.0032474300000000 ] - [ -0.0011018000000000, 0.0020755000000000, -0.0028357500000000 ] - [ 0.0001427500000000, -0.0003757100000000, -0.0014511300000000 ] - [ -0.0006384200000000, -0.0004355500000000, -0.0011860900000000 ] - [ 0.0005671800000000, 0.0010210000000000, -0.0010731300000000 ] - [ 0.0008325500000000, 0.0022140100000000, 0.0025316500000000 ] - [ 0.0006638600000000, -0.0002544200000000, 0.0021168300000000 ] - [ 0.0007707600000000, -0.0023887000000000, 0.0026561500000000 ] - [ -0.0008534400000000, -0.0043757500000000, -0.0028791500000000 ] - [ -0.0007463100000000, -0.0022400800000000, -0.0023384400000000 ] - [ 0.0047450700000000, 0.0040923000000000, 0.0021440900000000 ] - [ -0.0015500800000000, 0.0011669500000000, 0.0008477200000000 ] - [ 0.0043015900000000, -0.0027300700000000, 0.0006558800000000 ] - [ -0.0019976400000000, 0.0001932900000000, -0.0006222200000000 ] - [ 0.0005896200000000, -0.0009803600000000, 0.0000161100000000 ] - [ -0.0001913800000000, -0.0009214700000000, 0.0002807800000000 ] - [ -0.0009503700000000, 0.0036154700000000, -0.0060684900000000 ] - [ -0.0006831500000000, 0.0024162700000000, -0.0024611300000000 ] - [ 0.0000251000000000, 0.0008788900000000, -0.0040833800000000 ] - [ -0.0007873000000000, 0.0017026500000000, -0.0035956500000000 ] - [ 0.0008678800000000, 0.0026344200000000, -0.0002245100000000 ] - [ 0.0000497000000000, 0.0018035400000000, 0.0002647400000000 ] - [ 0.0004026500000000, -0.0012472600000000, 0.0033735700000000 ] - [ 0.0001587300000000, -0.0012642700000000, 0.0028211000000000 ] - [ -0.0004401700000000, -0.0022557400000000, -0.0004911700000000 ] - [ -0.0006828100000000, -0.0022396000000000, -0.0010428800000000 ] - [ -0.0000785700000000, 0.0018253600000000, -0.0031528900000000 ] - [ -0.0006186600000000, 0.0016981600000000, -0.0024050600000000 ] - [ 0.0007629400000000, 0.0016824900000000, 0.0007119100000000 ] - [ 0.0002227700000000, 0.0018087100000000, 0.0014581400000000 ] - [ 0.0501371100000000, 0.0213122900000000, 0.0664402500000000 ] - [ -0.0043214500000000, -0.0014841900000000, 0.0057159500000000 ] - [ 0.0510602000000000, -0.0257787800000000, 0.0634307200000000 ] - [ -0.0051774200000000, -0.0020177900000000, 0.0018722600000000 ]- atom: 17 displacement: [ 0.0099999559650255, 0.0000000000000000, -0.0000296765488421 ] forces: - [ 0.0003351500000000, 0.0060367400000000, 0.0021569300000000 ] - [ 0.0007761300000000, 0.0058537800000000, 0.0025805200000000 ] - [ 0.0000078100000000, 0.0071098700000000, -0.0021450600000000 ] - [ -0.0009015800000000, 0.0008037800000000, -0.0025463300000000 ] - [ -0.0007571700000000, -0.0059563300000000, -0.0026471400000000 ] - [ -0.0001933000000000, -0.0056479800000000, -0.0021443300000000 ] - [ 0.0029181800000000, -0.0068839300000000, 0.0051711900000000 ] - [ 0.0027784600000000, -0.0024729200000000, -0.0041650200000000 ] - [ 0.0012209700000000, 0.0010617400000000, -0.0005475700000000 ] - [ -0.0020568200000000, 0.0004279200000000, 0.0006167500000000 ] - [ -0.0009948900000000, -0.0008585900000000, 0.0006297800000000 ] - [ 0.0013818800000000, -0.0009961800000000, -0.0008645100000000 ] - [ -0.0002764000000000, -0.0012960600000000, -0.0007300500000000 ] - [ 0.0012870300000000, -0.0040040900000000, 0.0009777600000000 ] - [ 0.0011542100000000, 0.0027999800000000, 0.0006515900000000 ] - [ -0.0024878600000000, 0.0021897100000000, -0.0001414700000000 ] - [ -0.0468100800000000, 0.0339082200000000, 0.0067577600000000 ] - [ 0.0054631500000000, -0.0001976100000000, 0.0004376900000000 ] - [ 0.0000658100000000, 0.0008573200000000, 0.0001189500000000 ] - [ 0.0000638800000000, 0.0004399200000000, 0.0001361500000000 ] - [ -0.0003979700000000, 0.0012980800000000, 0.0003426000000000 ] - [ 0.0004555100000000, 0.0004177900000000, -0.0003546800000000 ] - [ 0.0008256200000000, 0.0002148600000000, -0.0010622700000000 ] - [ 0.0008301200000000, 0.0015100700000000, 0.0030416400000000 ] - [ 0.0008272400000000, 0.0051179100000000, 0.0010602300000000 ] - [ 0.0007803800000000, 0.0060164800000000, 0.0028724200000000 ] - [ -0.0014046100000000, 0.0026010800000000, 0.0036993400000000 ] - [ -0.0000746800000000, 0.0058157900000000, -0.0023420800000000 ] - [ -0.0004091200000000, -0.0057771100000000, -0.0023770300000000 ] - [ -0.0006622500000000, -0.0056403200000000, -0.0021018800000000 ] - [ 0.0002443900000000, -0.0054627700000000, 0.0029907600000000 ] - [ 0.0009443400000000, -0.0057884900000000, 0.0021952900000000 ] - [ 0.0027570100000000, -0.0079381000000000, -0.0035208500000000 ] - [ 0.0011374600000000, 0.0020246100000000, 0.0011175300000000 ] - [ 0.0005519700000000, -0.0010835800000000, -0.0001443700000000 ] - [ -0.0008032900000000, -0.0010967100000000, 0.0001620800000000 ] - [ 0.0014151000000000, -0.0026992500000000, 0.0004883800000000 ] - [ -0.0127710900000000, 0.0029876600000000, -0.0041879300000000 ] - [ 0.0000826100000000, 0.0026839100000000, 0.0001719700000000 ] - [ 0.0001255900000000, 0.0027434700000000, -0.0000862800000000 ] - [ 0.0002084100000000, -0.0008189400000000, 0.0001684900000000 ] - [ 0.0002026300000000, -0.0014249600000000, -0.0000636400000000 ] - [ -0.0002592500000000, 0.0006583200000000, 0.0000864600000000 ] - [ 0.0004671800000000, 0.0008597400000000, 0.0001148500000000 ] - [ 0.0005414800000000, 0.0001151800000000, -0.0000589500000000 ] - [ -0.0005949300000000, 0.0018302500000000, 0.0001080300000000 ] - [ -0.0004678300000000, -0.0009313700000000, -0.0002262300000000 ] - [ 0.0002351600000000, -0.0009105300000000, 0.0000626300000000 ] - [ 0.0000592400000000, -0.0007206100000000, -0.0007359000000000 ] - [ -0.0005233400000000, -0.0007001200000000, -0.0007581300000000 ] - [ 0.0067681700000000, 0.0011222200000000, 0.0023546800000000 ] - [ -0.0005724300000000, 0.0022014600000000, 0.0028032400000000 ] - [ 0.0004964900000000, -0.0025795900000000, 0.0028111900000000 ] - [ 0.0009016500000000, -0.0018054500000000, 0.0017590300000000 ] - [ 0.0035234500000000, 0.0002131800000000, -0.0026694100000000 ] - [ -0.0026142200000000, -0.0016286600000000, -0.0021076700000000 ] - [ 0.0039798900000000, 0.0004655100000000, 0.0015767400000000 ] - [ -0.0012543800000000, 0.0005657600000000, 0.0000093300000000 ] - [ -0.0095186700000000, -0.0008465600000000, -0.0009988700000000 ] - [ 0.0087563300000000, 0.0001731300000000, 0.0007017500000000 ] - [ -0.0003975700000000, -0.0011625700000000, -0.0000777800000000 ] - [ 0.0000165300000000, 0.0000759100000000, 0.0025638500000000 ] - [ -0.0008244000000000, 0.0021909000000000, -0.0021863500000000 ] - [ -0.0007036900000000, 0.0023396000000000, -0.0028920900000000 ] - [ -0.0004188400000000, -0.0004633800000000, -0.0006716600000000 ] - [ -0.0000085900000000, -0.0008591000000000, -0.0006832800000000 ] - [ 0.0005451800000000, 0.0023683200000000, 0.0022810200000000 ] - [ 0.0009909800000000, 0.0026064500000000, 0.0030428400000000 ] - [ 0.0016453700000000, -0.0021105600000000, 0.0028421700000000 ] - [ 0.0001956200000000, -0.0022427800000000, 0.0023683800000000 ] - [ -0.0021468900000000, -0.0013817300000000, -0.0026111900000000 ] - [ -0.0014563100000000, -0.0050192500000000, -0.0025495600000000 ] - [ -0.0001907000000000, 0.0011399900000000, 0.0009548200000000 ] - [ 0.0003499200000000, 0.0007124400000000, 0.0004745000000000 ] - [ 0.0005080700000000, 0.0012938300000000, -0.0005325400000000 ] - [ -0.0008848500000000, 0.0007722100000000, -0.0006774800000000 ] - [ 0.0009410000000000, -0.0002289900000000, 0.0000403100000000 ] - [ -0.0003252700000000, -0.0007075400000000, 0.0007787100000000 ] - [ -0.0005537000000000, 0.0023601300000000, -0.0024643100000000 ] - [ -0.0009464200000000, 0.0023518200000000, -0.0026074900000000 ] - [ -0.0000290600000000, 0.0017923000000000, -0.0022303100000000 ] - [ -0.0007838400000000, 0.0019633200000000, -0.0017953800000000 ] - [ 0.0001741700000000, 0.0017153200000000, 0.0019381200000000 ] - [ 0.0006527900000000, 0.0018958200000000, 0.0018312600000000 ] - [ 0.0416913100000000, -0.0290254600000000, -0.0072993900000000 ] - [ -0.0003022300000000, -0.0023311200000000, 0.0017984500000000 ] - [ -0.0038980400000000, -0.0025056900000000, 0.0005471300000000 ] - [ -0.0013961700000000, -0.0047059200000000, -0.0029756700000000 ] - [ -0.0009559700000000, 0.0024164300000000, -0.0035078900000000 ] - [ 0.0002741800000000, 0.0000618300000000, 0.0008546900000000 ] - [ 0.0011484300000000, 0.0015361600000000, 0.0019633500000000 ] - [ -0.0006452000000000, 0.0017482400000000, 0.0020118400000000 ] - [ -0.0001376000000000, -0.0020191700000000, 0.0024420600000000 ] - [ 0.0006656400000000, -0.0001363900000000, 0.0001813700000000 ] - [ 0.0010404800000000, -0.0018231500000000, -0.0019984000000000 ] - [ -0.0015982600000000, -0.0015768300000000, -0.0023601800000000 ]- atom: 17 displacement: [ -0.0099999559650255, 0.0000000000000000, 0.0000296765488421 ] forces: - [ 0.0007488800000000, 0.0053620500000000, 0.0023745200000000 ] - [ 0.0003119100000000, 0.0055346900000000, 0.0019546200000000 ] - [ -0.0010888700000000, 0.0042588900000000, -0.0023847300000000 ] - [ -0.0001997500000000, 0.0105359000000000, -0.0019904100000000 ] - [ -0.0003315900000000, -0.0054342800000000, -0.0018903500000000 ] - [ -0.0008919600000000, -0.0057371200000000, -0.0023822600000000 ] - [ -0.0018325200000000, -0.0044859100000000, -0.0006699000000000 ] - [ -0.0016924900000000, -0.0088816600000000, 0.0086382900000000 ] - [ -0.0012139800000000, 0.0010821800000000, 0.0005465100000000 ] - [ 0.0020374000000000, 0.0017165300000000, -0.0006136800000000 ] - [ 0.0010102200000000, -0.0012932300000000, -0.0006225500000000 ] - [ -0.0013769700000000, -0.0011494700000000, 0.0008599700000000 ] - [ 0.0002850900000000, -0.0041629500000000, 0.0007315800000000 ] - [ -0.0012787100000000, -0.0014701000000000, -0.0009661000000000 ] - [ -0.0011497100000000, 0.0026509500000000, -0.0006517700000000 ] - [ 0.0024719800000000, 0.0032577700000000, 0.0001395000000000 ] - [ 0.0456912300000000, -0.0348100900000000, -0.0065466300000000 ] - [ -0.0053420900000000, -0.0011759700000000, -0.0002316500000000 ] - [ 0.0000426900000000, 0.0005548100000000, 0.0000842700000000 ] - [ 0.0000407000000000, 0.0009693800000000, 0.0000669300000000 ] - [ 0.0002959800000000, 0.0001276400000000, -0.0005434800000000 ] - [ -0.0005596000000000, 0.0009892100000000, 0.0001451200000000 ] - [ -0.0009179100000000, -0.0016077500000000, 0.0008626800000000 ] - [ -0.0009481900000000, -0.0029062300000000, -0.0032255200000000 ] - [ 0.0002565800000000, 0.0062619800000000, 0.0034630900000000 ] - [ 0.0003049200000000, 0.0053711800000000, 0.0016579700000000 ] - [ 0.0003332700000000, 0.0087214300000000, -0.0080397500000000 ] - [ -0.0010101200000000, 0.0055778200000000, -0.0021935800000000 ] - [ -0.0006755300000000, -0.0056097700000000, -0.0021510500000000 ] - [ -0.0004257200000000, -0.0057457600000000, -0.0024255900000000 ] - [ 0.0008344600000000, -0.0059252300000000, 0.0015493200000000 ] - [ 0.0001436000000000, -0.0056005800000000, 0.0023299300000000 ] - [ -0.0026123300000000, 0.0101956900000000, 0.0034712800000000 ] - [ -0.0011394400000000, 0.0001377700000000, -0.0010939400000000 ] - [ -0.0005461800000000, -0.0010629100000000, 0.0001408300000000 ] - [ 0.0007930400000000, -0.0010509100000000, -0.0001589000000000 ] - [ -0.0013915500000000, -0.0027489700000000, -0.0004680800000000 ] - [ 0.0127102700000000, -0.0084172600000000, 0.0041988400000000 ] - [ -0.0000761500000000, 0.0027665400000000, -0.0001689200000000 ] - [ -0.0001283700000000, 0.0027065300000000, 0.0000837300000000 ] - [ -0.0000944700000000, -0.0006034900000000, 0.0000318700000000 ] - [ -0.0000989200000000, 0.0000039500000000, 0.0002649600000000 ] - [ 0.0003616200000000, 0.0007525700000000, 0.0001207000000000 ] - [ -0.0003579100000000, 0.0005534700000000, 0.0000882500000000 ] - [ -0.0006431800000000, 0.0013008100000000, -0.0001390400000000 ] - [ 0.0004768000000000, -0.0004103400000000, -0.0003058800000000 ] - [ 0.0003621900000000, -0.0004855600000000, 0.0000220200000000 ] - [ -0.0003410700000000, -0.0005061100000000, -0.0002629900000000 ] - [ -0.0005048600000000, -0.0006398200000000, -0.0007312300000000 ] - [ 0.0000754000000000, -0.0006587600000000, -0.0007082200000000 ] - [ -0.0052570600000000, 0.0034840500000000, 0.0026417300000000 ] - [ 0.0020814200000000, 0.0024232800000000, 0.0022038600000000 ] - [ 0.0010182100000000, -0.0020508400000000, 0.0021794900000000 ] - [ 0.0006207300000000, -0.0028213200000000, 0.0032263400000000 ] - [ -0.0050082500000000, -0.0048102200000000, -0.0023324800000000 ] - [ 0.0010769800000000, -0.0029795300000000, -0.0028747900000000 ] - [ -0.0035270200000000, 0.0008781800000000, -0.0000734500000000 ] - [ 0.0016866000000000, 0.0007904700000000, 0.0014382000000000 ] - [ 0.0090998100000000, 0.0022093800000000, -0.0004725300000000 ] - [ -0.0083641400000000, 0.0010374600000000, -0.0021013600000000 ] - [ 0.0008397900000000, -0.0001937400000000, 0.0015533800000000 ] - [ 0.0004363700000000, -0.0014302200000000, -0.0010805600000000 ] - [ -0.0006964500000000, 0.0024375700000000, -0.0028054200000000 ] - [ -0.0008112100000000, 0.0022901000000000, -0.0021038700000000 ] - [ -0.0000321500000000, -0.0008941900000000, -0.0007937400000000 ] - [ -0.0004345700000000, -0.0005005300000000, -0.0007829600000000 ] - [ 0.0009680200000000, 0.0022650400000000, 0.0027131400000000 ] - [ 0.0005319100000000, 0.0020277500000000, 0.0019564100000000 ] - [ -0.0001240200000000, -0.0025151800000000, 0.0021545500000000 ] - [ 0.0013182500000000, -0.0023853800000000, 0.0026223800000000 ] - [ 0.0006135800000000, -0.0032602700000000, -0.0023850600000000 ] - [ -0.0000523900000000, 0.0003652800000000, -0.0024429500000000 ] - [ 0.0006332700000000, 0.0002230500000000, 0.0005101700000000 ] - [ 0.0001029500000000, 0.0006502200000000, 0.0009903100000000 ] - [ -0.0009512600000000, 0.0000847600000000, -0.0009244100000000 ] - [ 0.0004337200000000, 0.0005884200000000, -0.0007871900000000 ] - [ -0.0004899900000000, -0.0011183400000000, 0.0014091400000000 ] - [ 0.0007710500000000, -0.0006512600000000, 0.0006888400000000 ] - [ -0.0009626700000000, 0.0022705000000000, -0.0025301700000000 ] - [ -0.0005719300000000, 0.0022782000000000, -0.0023885400000000 ] - [ -0.0008114300000000, 0.0017149800000000, -0.0016354500000000 ] - [ -0.0000592700000000, 0.0015461000000000, -0.0020645400000000 ] - [ 0.0006633600000000, 0.0017911500000000, 0.0019254600000000 ] - [ 0.0001936300000000, 0.0016108300000000, 0.0020312400000000 ] - [ -0.0405858400000000, 0.0250680200000000, 0.0109086900000000 ] - [ 0.0011337600000000, -0.0012093300000000, 0.0020532100000000 ] - [ 0.0030203200000000, -0.0009936700000000, -0.0043968700000000 ] - [ 0.0005747400000000, 0.0011673400000000, -0.0008913400000000 ] - [ 0.0001051100000000, 0.0010816100000000, -0.0003493500000000 ] - [ -0.0011061700000000, 0.0034305500000000, -0.0047068900000000 ] - [ -0.0003024100000000, 0.0019668900000000, 0.0019021300000000 ] - [ 0.0014832200000000, 0.0017565000000000, 0.0018531700000000 ] - [ 0.0009723700000000, -0.0014761800000000, 0.0014185500000000 ] - [ 0.0001855300000000, -0.0033477800000000, 0.0036678600000000 ] - [ -0.0018818700000000, -0.0016823000000000, -0.0018725000000000 ] - [ 0.0007473700000000, -0.0019269100000000, -0.0015124100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004791800000000, 0.0058435600000000, 0.0014201800000000 ] - [ 0.0005141500000000, 0.0051895000000000, 0.0019328300000000 ] - [ 0.0012965800000000, 0.0064130500000000, -0.0027340600000000 ] - [ -0.0041699900000000, 0.0088726000000000, -0.0029008900000000 ] - [ -0.0002053300000000, -0.0080768800000000, -0.0037118400000000 ] - [ -0.0005623300000000, -0.0060557000000000, -0.0019559300000000 ] - [ 0.0002495200000000, -0.0080132600000000, 0.0025043900000000 ] - [ 0.0007217700000000, -0.0084711300000000, 0.0038370200000000 ] - [ 0.0005978800000000, 0.0012708500000000, -0.0005722600000000 ] - [ -0.0001832000000000, 0.0038541300000000, -0.0022521100000000 ] - [ 0.0005134500000000, -0.0014973700000000, 0.0001391200000000 ] - [ -0.0003138000000000, -0.0012176500000000, 0.0003073000000000 ] - [ 0.0023363400000000, 0.0003577300000000, -0.0027070400000000 ] - [ -0.0012116700000000, -0.0023555800000000, -0.0011206000000000 ] - [ -0.0000721000000000, 0.0025620900000000, 0.0000968900000000 ] - [ -0.0001731900000000, 0.0024484400000000, 0.0003977500000000 ] - [ 0.0353238700000000, -0.2304738000000000, -0.0516001600000000 ] - [ 0.0005421500000000, -0.0040564200000000, -0.0004891700000000 ] - [ 0.0003183300000000, 0.0003832000000000, 0.0002813800000000 ] - [ -0.0000979500000000, 0.0003843500000000, 0.0002231700000000 ] - [ 0.0005412400000000, 0.0002067800000000, 0.0040340000000000 ] - [ -0.0003374700000000, 0.0007278800000000, 0.0003262100000000 ] - [ -0.0009612200000000, -0.0050837800000000, 0.0008757400000000 ] - [ -0.0022822200000000, -0.0070272400000000, -0.0005638400000000 ] - [ 0.0008360600000000, 0.0077931300000000, 0.0053510200000000 ] - [ 0.0009055100000000, 0.0077212200000000, 0.0046807200000000 ] - [ -0.0047100700000000, 0.0238196000000000, -0.0315020300000000 ] - [ -0.0004968200000000, 0.0057276800000000, -0.0025220200000000 ] - [ -0.0005025800000000, -0.0050670500000000, -0.0017945100000000 ] - [ -0.0006442800000000, -0.0049991000000000, -0.0017997800000000 ] - [ 0.0002144800000000, -0.0003817200000000, 0.0060073600000000 ] - [ 0.0004965200000000, -0.0051332300000000, 0.0024057900000000 ] - [ -0.0271383300000000, -0.0034432600000000, 0.0182428300000000 ] - [ 0.0019709400000000, 0.0001422400000000, -0.0017497300000000 ] - [ -0.0000887100000000, -0.0009675700000000, 0.0001919900000000 ] - [ -0.0010746400000000, -0.0008382300000000, 0.0009360300000000 ] - [ -0.0028029600000000, -0.0026000000000000, -0.0018370500000000 ] - [ 0.0251950000000000, 0.0028473900000000, 0.0187576100000000 ] - [ 0.0009124300000000, 0.0034077800000000, 0.0008854500000000 ] - [ -0.0000637700000000, 0.0029094800000000, 0.0002009400000000 ] - [ -0.0006664700000000, 0.0025096900000000, 0.0005117300000000 ] - [ -0.0000516700000000, 0.0025091100000000, 0.0004549800000000 ] - [ 0.0001012900000000, 0.0000590500000000, 0.0008085900000000 ] - [ -0.0001002600000000, 0.0008009000000000, 0.0004120400000000 ] - [ -0.0006493800000000, 0.0006205200000000, -0.0010565300000000 ] - [ 0.0010697300000000, 0.0005381500000000, -0.0012801600000000 ] - [ 0.0001688000000000, 0.0026372900000000, -0.0003635700000000 ] - [ 0.0001492100000000, 0.0004484100000000, -0.0003971100000000 ] - [ -0.0002905700000000, -0.0003294200000000, -0.0008205200000000 ] - [ -0.0001802400000000, -0.0002941700000000, -0.0009149000000000 ] - [ 0.0006239700000000, 0.0113435700000000, 0.0036555100000000 ] - [ 0.0010516200000000, 0.0029569200000000, 0.0021077800000000 ] - [ 0.0002065600000000, -0.0018293300000000, 0.0029185700000000 ] - [ 0.0013074500000000, -0.0019214200000000, 0.0032266700000000 ] - [ 0.0013959200000000, 0.0036786700000000, -0.0062459800000000 ] - [ -0.0002304900000000, -0.0025019400000000, -0.0027545100000000 ] - [ -0.0005092400000000, 0.0068945100000000, 0.0047689300000000 ] - [ 0.0008672900000000, 0.0015569700000000, 0.0011817000000000 ] - [ -0.0039263800000000, 0.0047484700000000, 0.0004349600000000 ] - [ 0.0016233900000000, 0.0072360500000000, -0.0003298200000000 ] - [ -0.0008044900000000, -0.0002077000000000, -0.0001615200000000 ] - [ 0.0012668300000000, -0.0003832800000000, -0.0009901700000000 ] - [ -0.0010401900000000, 0.0030450200000000, -0.0033813500000000 ] - [ -0.0006128900000000, 0.0029544500000000, -0.0030256300000000 ] - [ -0.0001397600000000, -0.0012608500000000, -0.0013798600000000 ] - [ -0.0002482300000000, -0.0011621000000000, -0.0012377300000000 ] - [ 0.0006324500000000, 0.0011219300000000, 0.0024030400000000 ] - [ 0.0010060500000000, 0.0009770500000000, 0.0020573100000000 ] - [ 0.0006992900000000, -0.0028340800000000, -0.0004572700000000 ] - [ 0.0008773400000000, -0.0029029100000000, 0.0022900800000000 ] - [ 0.0024457300000000, -0.0029551400000000, -0.0016357400000000 ] - [ -0.0037046000000000, -0.0032072900000000, -0.0009586100000000 ] - [ 0.0004777700000000, -0.0012593500000000, 0.0009230500000000 ] - [ -0.0004142000000000, -0.0015122500000000, 0.0008270200000000 ] - [ -0.0003377600000000, -0.0064899500000000, -0.0008354200000000 ] - [ 0.0000471500000000, -0.0002952500000000, -0.0007499300000000 ] - [ -0.0001677200000000, -0.0030037400000000, 0.0037364200000000 ] - [ 0.0003195800000000, -0.0011449700000000, 0.0007813100000000 ] - [ -0.0008027000000000, 0.0015182400000000, -0.0025152200000000 ] - [ -0.0007294900000000, 0.0019118900000000, -0.0025344200000000 ] - [ -0.0005323700000000, 0.0009049500000000, -0.0036942400000000 ] - [ -0.0003389500000000, 0.0015073800000000, -0.0022890700000000 ] - [ 0.0001138100000000, 0.0016123300000000, 0.0014703400000000 ] - [ 0.0008733000000000, 0.0015838100000000, 0.0014233400000000 ] - [ -0.0283918300000000, 0.1842300500000000, 0.0475033100000000 ] - [ 0.0008044400000000, 0.0010655800000000, 0.0036503300000000 ] - [ 0.0062359200000000, -0.0011851400000000, -0.0074517900000000 ] - [ -0.0050235000000000, 0.0038444600000000, -0.0074559200000000 ] - [ -0.0000391600000000, 0.0025824600000000, -0.0012432600000000 ] - [ -0.0007926300000000, 0.0031693700000000, -0.0019258200000000 ] - [ 0.0003311900000000, 0.0029052400000000, 0.0015649600000000 ] - [ 0.0005524400000000, 0.0019468000000000, 0.0015426900000000 ] - [ -0.0014869300000000, -0.0042379800000000, 0.0020905100000000 ] - [ 0.0020007000000000, -0.0047046300000000, 0.0036379400000000 ] - [ -0.0007315500000000, -0.0044843000000000, 0.0004829400000000 ] - [ -0.0001783000000000, -0.0024358000000000, -0.0010026700000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006068900000000, 0.0055781300000000, 0.0031218700000000 ] - [ 0.0005715200000000, 0.0061991400000000, 0.0025972300000000 ] - [ -0.0024024400000000, 0.0049826200000000, -0.0017941000000000 ] - [ 0.0031125600000000, 0.0025396100000000, -0.0016252900000000 ] - [ -0.0008776700000000, -0.0033246700000000, -0.0008313500000000 ] - [ -0.0005259900000000, -0.0053280100000000, -0.0025682800000000 ] - [ 0.0008655700000000, -0.0033860800000000, 0.0020463600000000 ] - [ 0.0003345600000000, -0.0029325300000000, 0.0007344900000000 ] - [ -0.0006071700000000, 0.0008770400000000, 0.0005775000000000 ] - [ 0.0002005000000000, -0.0017223500000000, 0.0022779600000000 ] - [ -0.0005047100000000, -0.0006636600000000, -0.0001292200000000 ] - [ 0.0003010300000000, -0.0009318000000000, -0.0002996900000000 ] - [ -0.0023516900000000, -0.0058126900000000, 0.0027360900000000 ] - [ 0.0012138500000000, -0.0030872400000000, 0.0011208900000000 ] - [ 0.0000746600000000, 0.0028926800000000, -0.0000921400000000 ] - [ 0.0001582100000000, 0.0029952500000000, -0.0003778200000000 ] - [ -0.0331357900000000, 0.2202507400000000, 0.0489757500000000 ] - [ -0.0004319000000000, 0.0026256100000000, 0.0006870400000000 ] - [ -0.0002112500000000, 0.0010319700000000, -0.0000801600000000 ] - [ 0.0002046700000000, 0.0010331000000000, -0.0000227200000000 ] - [ -0.0006546600000000, 0.0012438400000000, -0.0042623300000000 ] - [ 0.0002305700000000, 0.0006886400000000, -0.0005278600000000 ] - [ 0.0008546700000000, 0.0036579100000000, -0.0010748400000000 ] - [ 0.0021360200000000, 0.0055820600000000, 0.0003288100000000 ] - [ 0.0002563500000000, 0.0036016300000000, -0.0008077900000000 ] - [ 0.0001814600000000, 0.0036723000000000, -0.0001377000000000 ] - [ 0.0035873700000000, -0.0122618500000000, 0.0266239900000000 ] - [ -0.0005902000000000, 0.0056512200000000, -0.0020059200000000 ] - [ -0.0005844700000000, -0.0063202900000000, -0.0027310900000000 ] - [ -0.0004419400000000, -0.0063864700000000, -0.0027252900000000 ] - [ 0.0008800100000000, -0.0110310400000000, -0.0015258500000000 ] - [ 0.0005889900000000, -0.0062524000000000, 0.0021188400000000 ] - [ 0.0268572900000000, 0.0053717600000000, -0.0180888700000000 ] - [ -0.0019629700000000, 0.0019984600000000, 0.0017430400000000 ] - [ 0.0000862100000000, -0.0011790300000000, -0.0001917000000000 ] - [ 0.0010843700000000, -0.0013072200000000, -0.0009432400000000 ] - [ 0.0027886100000000, -0.0028552600000000, 0.0018254900000000 ] - [ -0.0249161100000000, -0.0083101200000000, -0.0186105400000000 ] - [ -0.0009201500000000, 0.0020458800000000, -0.0008926600000000 ] - [ 0.0000649200000000, 0.0025430700000000, -0.0002012100000000 ] - [ 0.0007606900000000, -0.0039220800000000, -0.0003085300000000 ] - [ 0.0001627100000000, -0.0039226800000000, -0.0002540600000000 ] - [ 0.0000038500000000, 0.0013324800000000, -0.0006051500000000 ] - [ 0.0002051000000000, 0.0006025900000000, -0.0002076000000000 ] - [ 0.0005409700000000, 0.0007729000000000, 0.0008452100000000 ] - [ -0.0011646100000000, 0.0008502700000000, 0.0010672100000000 ] - [ -0.0002763400000000, -0.0040493400000000, 0.0001705700000000 ] - [ -0.0002542300000000, -0.0018594200000000, 0.0001955200000000 ] - [ -0.0001574900000000, -0.0010402400000000, -0.0006399100000000 ] - [ -0.0002655500000000, -0.0010685100000000, -0.0005511700000000 ] - [ 0.0008931900000000, -0.0066868400000000, 0.0013099700000000 ] - [ 0.0004696300000000, 0.0016700900000000, 0.0028846100000000 ] - [ 0.0013098100000000, -0.0028048100000000, 0.0020718300000000 ] - [ 0.0002095200000000, -0.0027182800000000, 0.0017633500000000 ] - [ -0.0030153100000000, -0.0089937900000000, 0.0011074100000000 ] - [ -0.0012795600000000, -0.0021389700000000, -0.0022414300000000 ] - [ 0.0009417700000000, -0.0055678600000000, -0.0032434300000000 ] - [ -0.0004140000000000, -0.0001992200000000, 0.0002870500000000 ] - [ 0.0034059300000000, -0.0034177800000000, -0.0018935100000000 ] - [ -0.0020031800000000, -0.0059122800000000, -0.0011475500000000 ] - [ 0.0012547800000000, -0.0011634300000000, 0.0016293200000000 ] - [ -0.0008240900000000, -0.0009895100000000, 0.0024577100000000 ] - [ -0.0004806700000000, 0.0015826200000000, -0.0016160800000000 ] - [ -0.0009017300000000, 0.0016741800000000, -0.0019685900000000 ] - [ -0.0003069400000000, -0.0000925400000000, -0.0000905200000000 ] - [ -0.0001986200000000, -0.0001902800000000, -0.0002322400000000 ] - [ 0.0008933600000000, 0.0035111600000000, 0.0025968900000000 ] - [ 0.0005038600000000, 0.0036549400000000, 0.0029395200000000 ] - [ 0.0008214600000000, -0.0017868200000000, 0.0054382000000000 ] - [ 0.0006412700000000, -0.0017257600000000, 0.0027009800000000 ] - [ -0.0039489200000000, -0.0016583700000000, -0.0033557200000000 ] - [ 0.0021855500000000, -0.0013988000000000, -0.0040235700000000 ] - [ -0.0000285500000000, 0.0026211200000000, 0.0005405100000000 ] - [ 0.0008549900000000, 0.0028706400000000, 0.0006338200000000 ] - [ -0.0001124500000000, 0.0078344300000000, -0.0006391800000000 ] - [ -0.0004927700000000, 0.0016565600000000, -0.0007156500000000 ] - [ 0.0006118400000000, 0.0016477900000000, -0.0022449600000000 ] - [ 0.0001277500000000, -0.0002092700000000, 0.0006865400000000 ] - [ -0.0007152200000000, 0.0031118000000000, -0.0024777300000000 ] - [ -0.0007876400000000, 0.0027193800000000, -0.0024607600000000 ] - [ -0.0003089500000000, 0.0025933800000000, -0.0001456000000000 ] - [ -0.0005016700000000, 0.0019970900000000, -0.0015726600000000 ] - [ 0.0007325700000000, 0.0018921300000000, 0.0023960200000000 ] - [ -0.0000367000000000, 0.0019197500000000, 0.0024421800000000 ] - [ 0.0273315300000000, -0.1781244200000000, -0.0406274500000000 ] - [ 0.0000380600000000, -0.0045537200000000, 0.0002219600000000 ] - [ -0.0070672100000000, -0.0023263100000000, 0.0035668000000000 ] - [ 0.0041644100000000, -0.0072978500000000, 0.0035592400000000 ] - [ -0.0008052600000000, 0.0009427400000000, -0.0026218000000000 ] - [ -0.0000430700000000, 0.0003702400000000, -0.0019472500000000 ] - [ 0.0005084400000000, 0.0006175700000000, 0.0022937000000000 ] - [ 0.0002939800000000, 0.0015641700000000, 0.0023138900000000 ] - [ 0.0023544000000000, 0.0007334600000000, 0.0017647400000000 ] - [ -0.0011825400000000, 0.0012018800000000, 0.0002289400000000 ] - [ -0.0001105100000000, 0.0009759900000000, -0.0043863900000000 ] - [ -0.0006594000000000, -0.0010721000000000, -0.0028629100000000 ]- atom: 17 displacement: [ -0.0001976533926064, 0.0000000000000000, 0.0099980464660048 ] forces: - [ 0.0006497800000000, 0.0028526200000000, 0.0027116200000000 ] - [ 0.0005562100000000, 0.0054936000000000, 0.0024392900000000 ] - [ 0.0000703600000000, 0.0063138700000000, -0.0033217200000000 ] - [ -0.0018010600000000, 0.0068739100000000, -0.0034818500000000 ] - [ -0.0005922500000000, -0.0033562000000000, 0.0018916700000000 ] - [ -0.0003797400000000, -0.0053893600000000, -0.0013547800000000 ] - [ 0.0034859300000000, -0.0070421100000000, 0.0028251600000000 ] - [ -0.0029291200000000, -0.0072821600000000, 0.0042001100000000 ] - [ 0.0000166300000000, 0.0011218300000000, -0.0001472600000000 ] - [ 0.0007093000000000, 0.0007093400000000, -0.0013237900000000 ] - [ 0.0009054900000000, -0.0028858600000000, 0.0033087500000000 ] - [ -0.0011467300000000, -0.0011293800000000, 0.0010193400000000 ] - [ -0.0005402500000000, -0.0036995300000000, -0.0013710300000000 ] - [ -0.0001534700000000, -0.0026997100000000, -0.0004172000000000 ] - [ 0.0005341300000000, 0.0027820900000000, 0.0006724200000000 ] - [ -0.0013446300000000, 0.0014153300000000, 0.0035730200000000 ] - [ 0.0075167900000000, -0.0517559600000000, -0.0582636000000000 ] - [ 0.0002791700000000, -0.0013050000000000, -0.0004857500000000 ] - [ 0.0000869000000000, 0.0005783200000000, 0.0006201200000000 ] - [ 0.0000726600000000, 0.0005290400000000, 0.0006200900000000 ] - [ 0.0004010800000000, 0.0048167900000000, 0.0022632100000000 ] - [ -0.0003119300000000, 0.0011372300000000, -0.0000161400000000 ] - [ -0.0010325300000000, -0.0016877300000000, 0.0003811800000000 ] - [ 0.0030899600000000, -0.0002876600000000, 0.0022524800000000 ] - [ 0.0003525900000000, 0.0061649100000000, 0.0036011600000000 ] - [ 0.0008918400000000, 0.0066277800000000, 0.0039099400000000 ] - [ 0.0001690700000000, 0.0037497400000000, -0.0236071100000000 ] - [ -0.0006502800000000, 0.0058088700000000, -0.0031662900000000 ] - [ -0.0006142600000000, -0.0056056400000000, -0.0016041700000000 ] - [ -0.0004037400000000, -0.0055665700000000, -0.0014687000000000 ] - [ 0.0004890400000000, -0.0045329300000000, 0.0018296900000000 ] - [ 0.0005413800000000, -0.0055878000000000, 0.0020105300000000 ] - [ -0.0057780000000000, 0.0068087900000000, 0.0038011000000000 ] - [ 0.0011641600000000, 0.0011396700000000, -0.0012020300000000 ] - [ -0.0000226900000000, -0.0010081300000000, 0.0001762400000000 ] - [ -0.0009265100000000, -0.0009426300000000, 0.0009662400000000 ] - [ -0.0010331700000000, -0.0025874600000000, -0.0008285300000000 ] - [ 0.0027014900000000, 0.0021862400000000, 0.0033104400000000 ] - [ 0.0006829500000000, 0.0031145400000000, 0.0007889800000000 ] - [ 0.0000681000000000, 0.0027404800000000, 0.0002060400000000 ] - [ -0.0001141600000000, -0.0003517800000000, -0.0001674000000000 ] - [ 0.0001175900000000, -0.0002829400000000, -0.0001626200000000 ] - [ 0.0000452000000000, 0.0000067400000000, 0.0007350500000000 ] - [ 0.0000593900000000, 0.0003936300000000, 0.0004779600000000 ] - [ -0.0000279900000000, -0.0002292500000000, -0.0007924100000000 ] - [ 0.0001642200000000, -0.0004856900000000, -0.0005743200000000 ] - [ -0.0001696800000000, -0.0004400200000000, 0.0000735200000000 ] - [ 0.0001036500000000, -0.0004061800000000, -0.0000913600000000 ] - [ -0.0002080700000000, -0.0006436000000000, -0.0024665400000000 ] - [ -0.0002823400000000, -0.0006872100000000, -0.0010856200000000 ] - [ 0.0004534400000000, 0.0017790900000000, 0.0078204100000000 ] - [ 0.0010079800000000, 0.0023056200000000, 0.0028788000000000 ] - [ 0.0012303100000000, -0.0018880000000000, 0.0020612800000000 ] - [ 0.0001456900000000, -0.0014593900000000, 0.0019421400000000 ] - [ -0.0009064900000000, -0.0016380700000000, 0.0013543900000000 ] - [ -0.0007195700000000, -0.0023175100000000, -0.0021924400000000 ] - [ 0.0003937000000000, 0.0016922500000000, -0.0039528100000000 ] - [ 0.0001365800000000, 0.0009182200000000, 0.0006995400000000 ] - [ -0.0005185600000000, 0.0010681300000000, 0.0021772100000000 ] - [ 0.0009707700000000, 0.0009896000000000, 0.0051820100000000 ] - [ -0.0010673500000000, -0.0014356400000000, 0.0001777200000000 ] - [ 0.0016732500000000, -0.0017103900000000, -0.0004258900000000 ] - [ -0.0006356000000000, 0.0022639800000000, -0.0036689400000000 ] - [ -0.0009091200000000, 0.0022977600000000, -0.0039707600000000 ] - [ -0.0002706500000000, -0.0005100800000000, -0.0014288100000000 ] - [ -0.0002448300000000, -0.0005257800000000, -0.0014813600000000 ] - [ 0.0006353400000000, 0.0021112400000000, 0.0027419300000000 ] - [ 0.0008769300000000, 0.0021363500000000, 0.0026478700000000 ] - [ 0.0007964100000000, -0.0030654200000000, 0.0008969900000000 ] - [ 0.0006627600000000, -0.0024969700000000, 0.0021140800000000 ] - [ -0.0003746100000000, -0.0019380900000000, -0.0015437000000000 ] - [ -0.0006393100000000, -0.0012493200000000, -0.0010934200000000 ] - [ 0.0006000500000000, 0.0001396600000000, 0.0005164000000000 ] - [ -0.0002143200000000, -0.0000085800000000, 0.0005570000000000 ] - [ -0.0001739600000000, -0.0015029300000000, -0.0001133800000000 ] - [ -0.0001710400000000, 0.0004624600000000, -0.0004907400000000 ] - [ 0.0001330100000000, -0.0001957000000000, 0.0013267600000000 ] - [ 0.0002300700000000, -0.0006002500000000, 0.0008743600000000 ] - [ -0.0007707700000000, 0.0024018900000000, -0.0032262900000000 ] - [ -0.0007994800000000, 0.0023103400000000, -0.0027702200000000 ] - [ -0.0000031400000000, -0.0002517000000000, -0.0028580500000000 ] - [ -0.0004100900000000, 0.0014585500000000, -0.0020465200000000 ] - [ 0.0002280000000000, 0.0016985300000000, 0.0013963600000000 ] - [ 0.0006922000000000, 0.0016432100000000, 0.0012547800000000 ] - [ -0.0087054900000000, 0.0417997600000000, 0.0548339400000000 ] - [ 0.0003732400000000, -0.0013734100000000, 0.0031490500000000 ] - [ 0.0027860100000000, -0.0012214500000000, -0.0035803600000000 ] - [ -0.0025034900000000, -0.0028147100000000, -0.0029648700000000 ] - [ -0.0012410800000000, 0.0030233600000000, -0.0024043500000000 ] - [ 0.0007303100000000, 0.0037982700000000, -0.0034857200000000 ] - [ 0.0005108400000000, 0.0021374900000000, -0.0006908900000000 ] - [ 0.0006587200000000, 0.0019146900000000, 0.0009765300000000 ] - [ 0.0006478600000000, -0.0022053100000000, 0.0028796000000000 ] - [ -0.0000102900000000, -0.0023837500000000, 0.0031080000000000 ] - [ -0.0003562400000000, -0.0011587100000000, -0.0007146400000000 ] - [ -0.0003904600000000, -0.0018861900000000, -0.0017281300000000 ]- atom: 17 displacement: [ 0.0001976533926064, 0.0000000000000000, -0.0099980464660048 ] forces: - [ 0.0004406400000000, 0.0084936500000000, 0.0018118000000000 ] - [ 0.0005300800000000, 0.0058919900000000, 0.0020853700000000 ] - [ -0.0011554000000000, 0.0050787800000000, -0.0012027400000000 ] - [ 0.0007136800000000, 0.0045255200000000, -0.0010401800000000 ] - [ -0.0004963300000000, -0.0080053000000000, -0.0064004200000000 ] - [ -0.0007059700000000, -0.0059968700000000, -0.0031798700000000 ] - [ -0.0024230500000000, -0.0043422100000000, 0.0017215500000000 ] - [ 0.0040397600000000, -0.0041050500000000, 0.0003452100000000 ] - [ -0.0000176700000000, 0.0010239800000000, 0.0001478900000000 ] - [ -0.0007003200000000, 0.0014309400000000, 0.0013156400000000 ] - [ -0.0009378100000000, 0.0007648700000000, -0.0033438100000000 ] - [ 0.0011544200000000, -0.0010159200000000, -0.0010230600000000 ] - [ 0.0005294100000000, -0.0017549700000000, 0.0013594200000000 ] - [ 0.0001521800000000, -0.0027480800000000, 0.0004138000000000 ] - [ -0.0005397600000000, 0.0026686100000000, -0.0006755100000000 ] - [ 0.0013808400000000, 0.0040486600000000, -0.0035993100000000 ] - [ -0.0072638000000000, 0.0500878900000000, 0.0594366500000000 ] - [ -0.0001728000000000, -0.0001096500000000, 0.0006937300000000 ] - [ 0.0000152200000000, 0.0008301700000000, -0.0004184100000000 ] - [ 0.0000354500000000, 0.0008800700000000, -0.0004177900000000 ] - [ -0.0005126400000000, -0.0034544200000000, -0.0024745100000000 ] - [ 0.0002073600000000, 0.0002721000000000, -0.0001851000000000 ] - [ 0.0009234700000000, 0.0002982200000000, -0.0005979700000000 ] - [ -0.0031551300000000, -0.0010929400000000, -0.0024561000000000 ] - [ 0.0007280500000000, 0.0052063300000000, 0.0009009400000000 ] - [ 0.0001952900000000, 0.0047433500000000, 0.0005987100000000 ] - [ -0.0012651800000000, 0.0076421000000000, 0.0190621900000000 ] - [ -0.0004365100000000, 0.0055746400000000, -0.0013536000000000 ] - [ -0.0004731700000000, -0.0057821000000000, -0.0029295600000000 ] - [ -0.0006805800000000, -0.0058217100000000, -0.0030632300000000 ] - [ 0.0005964800000000, -0.0068501600000000, 0.0027272700000000 ] - [ 0.0005448400000000, -0.0057991100000000, 0.0025225800000000 ] - [ 0.0059200300000000, -0.0045885600000000, -0.0039092600000000 ] - [ -0.0011707900000000, 0.0010045000000000, 0.0012004800000000 ] - [ 0.0000201400000000, -0.0011387700000000, -0.0001755400000000 ] - [ 0.0009334200000000, -0.0012036800000000, -0.0009694900000000 ] - [ 0.0010359300000000, -0.0028669800000000, 0.0008324300000000 ] - [ -0.0028615900000000, -0.0076066400000000, -0.0034128000000000 ] - [ -0.0006878000000000, 0.0023354700000000, -0.0007910900000000 ] - [ -0.0000664500000000, 0.0027096800000000, -0.0002043800000000 ] - [ 0.0002219100000000, -0.0010647100000000, 0.0003705000000000 ] - [ -0.0000113500000000, -0.0011312700000000, 0.0003660500000000 ] - [ 0.0000632300000000, 0.0014178900000000, -0.0005428400000000 ] - [ 0.0000468700000000, 0.0010190900000000, -0.0002795200000000 ] - [ -0.0000806300000000, 0.0016486800000000, 0.0005955900000000 ] - [ -0.0002679400000000, 0.0019054000000000, 0.0003780500000000 ] - [ 0.0000610600000000, -0.0009826500000000, -0.0002789000000000 ] - [ -0.0002106000000000, -0.0010066700000000, -0.0001133700000000 ] - [ -0.0002394700000000, -0.0007060900000000, 0.0009977800000000 ] - [ -0.0001647100000000, -0.0006708500000000, -0.0003787300000000 ] - [ 0.0009718700000000, 0.0029914500000000, -0.0035043000000000 ] - [ 0.0005099800000000, 0.0023241300000000, 0.0021079000000000 ] - [ 0.0002947900000000, -0.0027403900000000, 0.0029354400000000 ] - [ 0.0013629400000000, -0.0031670600000000, 0.0030526900000000 ] - [ -0.0006057800000000, -0.0029902900000000, -0.0063669600000000 ] - [ -0.0007954100000000, -0.0023149000000000, -0.0028053800000000 ] - [ 0.0000105800000000, -0.0003642700000000, 0.0055880400000000 ] - [ 0.0003101100000000, 0.0004383600000000, 0.0007717300000000 ] - [ 0.0000369500000000, 0.0002747200000000, -0.0036571900000000 ] - [ -0.0014152800000000, 0.0003568500000000, -0.0066692000000000 ] - [ 0.0015279900000000, 0.0000849800000000, 0.0012879600000000 ] - [ -0.0012398800000000, 0.0003601700000000, 0.0018921000000000 ] - [ -0.0008745900000000, 0.0023627600000000, -0.0013160400000000 ] - [ -0.0006132500000000, 0.0023295200000000, -0.0010163000000000 ] - [ -0.0001734400000000, -0.0008491300000000, -0.0000285800000000 ] - [ -0.0002063800000000, -0.0008339300000000, 0.0000218400000000 ] - [ 0.0008832900000000, 0.0025191900000000, 0.0022473800000000 ] - [ 0.0006399100000000, 0.0024920900000000, 0.0023407100000000 ] - [ 0.0007229200000000, -0.0015713500000000, 0.0041153600000000 ] - [ 0.0008546700000000, -0.0021310800000000, 0.0028843800000000 ] - [ -0.0011488000000000, -0.0026896000000000, -0.0034610400000000 ] - [ -0.0008684600000000, -0.0033723100000000, -0.0039158800000000 ] - [ -0.0001525500000000, 0.0012268600000000, 0.0009510500000000 ] - [ 0.0006628800000000, 0.0013761300000000, 0.0009121600000000 ] - [ -0.0002735400000000, 0.0028790400000000, -0.0013510000000000 ] - [ -0.0002755400000000, 0.0008991700000000, -0.0009765100000000 ] - [ 0.0003140200000000, -0.0011745200000000, 0.0001230300000000 ] - [ 0.0002176000000000, -0.0007591000000000, 0.0005882200000000 ] - [ -0.0007462600000000, 0.0022297100000000, -0.0017657900000000 ] - [ -0.0007178700000000, 0.0023199800000000, -0.0022212800000000 ] - [ -0.0008438800000000, 0.0037765300000000, -0.0010098900000000 ] - [ -0.0004306000000000, 0.0020498000000000, -0.0018199700000000 ] - [ 0.0006175300000000, 0.0018109900000000, 0.0024701900000000 ] - [ 0.0001456300000000, 0.0018647800000000, 0.0026102400000000 ] - [ 0.0095732100000000, -0.0452782100000000, -0.0511843500000000 ] - [ 0.0004691000000000, -0.0021306800000000, 0.0007103500000000 ] - [ -0.0036518700000000, -0.0022810400000000, -0.0002441000000000 ] - [ 0.0016672800000000, -0.0007151800000000, -0.0008704100000000 ] - [ 0.0004223900000000, 0.0004751500000000, -0.0014627300000000 ] - [ -0.0015982400000000, -0.0003045800000000, -0.0003818600000000 ] - [ 0.0003264900000000, 0.0013540500000000, 0.0045720200000000 ] - [ 0.0001826800000000, 0.0015889900000000, 0.0028929200000000 ] - [ 0.0001981500000000, -0.0012993600000000, 0.0009897200000000 ] - [ 0.0008462300000000, -0.0011257100000000, 0.0007651900000000 ] - [ -0.0004799000000000, -0.0023302300000000, -0.0031350800000000 ] - [ -0.0004499800000000, -0.0016196900000000, -0.0021333400000000 ]- atom: 49 displacement: [ 0.0099999559650255, 0.0000000000000000, -0.0000296765488421 ] forces: - [ 0.0059657600000000, 0.0065138400000000, 0.0032253000000000 ] - [ -0.0008890900000000, 0.0056919000000000, 0.0023099100000000 ] - [ -0.0006374700000000, 0.0052557600000000, -0.0015441900000000 ] - [ -0.0003940400000000, 0.0060514600000000, -0.0029786600000000 ] - [ 0.0038820200000000, -0.0064580000000000, -0.0011872300000000 ] - [ -0.0020068800000000, -0.0059543300000000, -0.0023365000000000 ] - [ 0.0006573600000000, -0.0051893600000000, 0.0026699000000000 ] - [ 0.0004222900000000, -0.0059318500000000, 0.0015925800000000 ] - [ -0.0007647900000000, 0.0008948300000000, -0.0002334800000000 ] - [ 0.0003242500000000, 0.0011531600000000, 0.0002667500000000 ] - [ 0.0006448700000000, 0.0009531300000000, 0.0006618400000000 ] - [ -0.0015139100000000, -0.0013368300000000, 0.0003395600000000 ] - [ 0.0011067800000000, -0.0029989200000000, -0.0001140800000000 ] - [ -0.0007793800000000, -0.0025813600000000, 0.0000330200000000 ] - [ -0.0014647200000000, 0.0032299700000000, 0.0001192600000000 ] - [ 0.0005306000000000, -0.0017367300000000, -0.0017937300000000 ] - [ 0.0003357000000000, -0.0007705700000000, 0.0001269400000000 ] - [ -0.0002464100000000, -0.0006626700000000, 0.0000379700000000 ] - [ 0.0081477100000000, -0.0012083400000000, 0.0014242200000000 ] - [ -0.0092608000000000, 0.0043651000000000, -0.0003633900000000 ] - [ 0.0036932500000000, -0.0000425900000000, 0.0001816200000000 ] - [ -0.0015223900000000, 0.0013437300000000, -0.0002188400000000 ] - [ -0.0006740400000000, 0.0003164200000000, -0.0014039500000000 ] - [ -0.0002602800000000, -0.0017584600000000, 0.0013584800000000 ] - [ 0.0007173100000000, 0.0061118600000000, 0.0014455900000000 ] - [ 0.0004204100000000, 0.0052918500000000, 0.0026940600000000 ] - [ -0.0002895500000000, 0.0056856600000000, -0.0022282300000000 ] - [ -0.0008190900000000, 0.0056988600000000, -0.0023275700000000 ] - [ -0.0015093500000000, -0.0083822700000000, -0.0056699500000000 ] - [ -0.0007869000000000, -0.0038556400000000, -0.0007445700000000 ] - [ 0.0008965900000000, -0.0057351400000000, 0.0023652700000000 ] - [ 0.0001983400000000, -0.0057069300000000, 0.0023708300000000 ] - [ 0.0008596800000000, 0.0010461500000000, -0.0004285800000000 ] - [ -0.0007780900000000, 0.0010572200000000, 0.0003687300000000 ] - [ -0.0048082600000000, -0.0012293400000000, 0.0026233300000000 ] - [ 0.0041463900000000, 0.0012787600000000, -0.0039409200000000 ] - [ -0.0006840900000000, -0.0026450300000000, -0.0004268700000000 ] - [ 0.0006491900000000, -0.0027703100000000, 0.0003807700000000 ] - [ 0.0033877100000000, -0.0002421600000000, 0.0045887500000000 ] - [ -0.0026783100000000, 0.0034034800000000, -0.0018287700000000 ] - [ 0.0002643200000000, -0.0007278200000000, 0.0000891700000000 ] - [ -0.0001392900000000, -0.0006197000000000, 0.0000516700000000 ] - [ 0.0007862000000000, 0.0008309000000000, 0.0001612200000000 ] - [ -0.0006059200000000, 0.0004349100000000, 0.0001401700000000 ] - [ -0.0004661500000000, 0.0009593800000000, 0.0002671600000000 ] - [ 0.0000712700000000, 0.0000729500000000, -0.0005360700000000 ] - [ 0.0006604900000000, -0.0003104200000000, -0.0001789800000000 ] - [ -0.0006007200000000, -0.0008002000000000, -0.0001059600000000 ] - [ -0.0407533300000000, -0.0005876400000000, -0.0024715300000000 ] - [ 0.0033809100000000, -0.0005458000000000, -0.0006545800000000 ] - [ -0.0005451100000000, 0.0021793000000000, 0.0024268800000000 ] - [ 0.0013684000000000, 0.0023931300000000, 0.0025248900000000 ] - [ 0.0036197400000000, -0.0011465600000000, 0.0078870100000000 ] - [ 0.0033016600000000, -0.0036884900000000, -0.0021939000000000 ] - [ -0.0010517700000000, -0.0022911300000000, -0.0024999500000000 ] - [ -0.0004494300000000, -0.0023192500000000, -0.0024384200000000 ] - [ -0.0020971400000000, 0.0009242200000000, 0.0002696900000000 ] - [ 0.0011170400000000, 0.0006606000000000, 0.0007026700000000 ] - [ -0.0002215100000000, 0.0006527000000000, -0.0007321500000000 ] - [ -0.0002245900000000, 0.0006752000000000, -0.0006934900000000 ] - [ 0.0033034800000000, -0.0007291100000000, -0.0044491100000000 ] - [ 0.0038109000000000, -0.0006672100000000, 0.0058763900000000 ] - [ 0.0062701400000000, -0.0056358600000000, 0.0006019200000000 ] - [ 0.0052947700000000, 0.0082991000000000, -0.0049214300000000 ] - [ -0.0000842300000000, -0.0001393200000000, -0.0006161100000000 ] - [ -0.0000940200000000, -0.0009800300000000, -0.0008815500000000 ] - [ 0.0007658500000000, 0.0022776600000000, 0.0017775700000000 ] - [ 0.0009645700000000, 0.0023030500000000, 0.0032236000000000 ] - [ 0.0002570500000000, -0.0023157400000000, 0.0024521400000000 ] - [ 0.0012352100000000, -0.0022906400000000, 0.0025075200000000 ] - [ -0.0007894700000000, -0.0022925600000000, -0.0026730800000000 ] - [ -0.0007248600000000, -0.0023083000000000, -0.0022365900000000 ] - [ 0.0000614600000000, 0.0009773000000000, 0.0013871800000000 ] - [ 0.0003276000000000, 0.0005256400000000, 0.0003091800000000 ] - [ -0.0006242100000000, 0.0006162500000000, -0.0007592200000000 ] - [ 0.0001683300000000, 0.0006919100000000, -0.0007212000000000 ] - [ -0.0009861500000000, -0.0005658100000000, 0.0006864300000000 ] - [ 0.0010235500000000, -0.0006546400000000, 0.0007659200000000 ] - [ -0.0037999400000000, 0.0017928600000000, -0.0026672000000000 ] - [ 0.0007970400000000, 0.0021288600000000, -0.0025518400000000 ] - [ -0.0067169100000000, 0.0018027300000000, -0.0023280000000000 ] - [ 0.0022774100000000, 0.0015384700000000, -0.0023526200000000 ] - [ 0.0103795600000000, 0.0149173300000000, -0.0005509000000000 ] - [ 0.0060911600000000, -0.0080669900000000, 0.0048687300000000 ] - [ -0.0001938600000000, -0.0017603800000000, 0.0019484100000000 ] - [ 0.0010234400000000, -0.0017589200000000, 0.0019879700000000 ] - [ -0.0005744100000000, -0.0022035100000000, -0.0013517600000000 ] - [ -0.0002855600000000, -0.0012108900000000, -0.0023162500000000 ] - [ 0.0004615200000000, 0.0016536600000000, -0.0025919600000000 ] - [ 0.0010776800000000, 0.0023590000000000, -0.0010514900000000 ] - [ -0.0037425000000000, 0.0022899700000000, 0.0015046800000000 ] - [ 0.0016753100000000, 0.0018514600000000, 0.0020983800000000 ] - [ 0.0003175500000000, -0.0017154200000000, 0.0019345900000000 ] - [ 0.0005214800000000, -0.0018604200000000, 0.0019619700000000 ] - [ -0.0014375100000000, -0.0019367000000000, -0.0024874500000000 ] - [ 0.0003151000000000, -0.0018253800000000, -0.0018154300000000 ]- atom: 49 displacement: [ -0.0099999559650255, 0.0000000000000000, 0.0000296765488421 ] forces: - [ -0.0048844700000000, 0.0048569200000000, 0.0012873800000000 ] - [ 0.0019769900000000, 0.0056952900000000, 0.0022204200000000 ] - [ -0.0004501500000000, 0.0061363700000000, -0.0029936500000000 ] - [ -0.0006895300000000, 0.0053378200000000, -0.0015547700000000 ] - [ -0.0049769700000000, -0.0048439100000000, -0.0033314000000000 ] - [ 0.0009200400000000, -0.0054343400000000, -0.0021949900000000 ] - [ 0.0004272400000000, -0.0062061000000000, 0.0018601100000000 ] - [ 0.0006658700000000, -0.0054652700000000, 0.0029438800000000 ] - [ 0.0007651400000000, 0.0012541800000000, 0.0002393900000000 ] - [ -0.0003053700000000, 0.0009947800000000, -0.0002748000000000 ] - [ -0.0006846900000000, -0.0031021500000000, -0.0006489600000000 ] - [ 0.0015239800000000, -0.0008112100000000, -0.0003499800000000 ] - [ -0.0011248300000000, -0.0024494400000000, 0.0001039800000000 ] - [ 0.0007824800000000, -0.0028685600000000, -0.0000278900000000 ] - [ 0.0014651600000000, 0.0022154000000000, -0.0001288200000000 ] - [ -0.0004749400000000, 0.0072072500000000, 0.0018127500000000 ] - [ -0.0002285600000000, -0.0006382200000000, 0.0000738200000000 ] - [ 0.0003525800000000, -0.0007491200000000, 0.0001651800000000 ] - [ -0.0089728100000000, 0.0024132700000000, -0.0012672200000000 ] - [ 0.0093585400000000, -0.0029735400000000, 0.0005775600000000 ] - [ -0.0038104000000000, 0.0014319200000000, -0.0003784600000000 ] - [ 0.0014151700000000, 0.0000652700000000, 0.0000128500000000 ] - [ 0.0005663200000000, -0.0017378500000000, 0.0012134900000000 ] - [ 0.0001618400000000, 0.0003425100000000, -0.0015534500000000 ] - [ 0.0003568800000000, 0.0052695300000000, 0.0030842100000000 ] - [ 0.0006721300000000, 0.0060905800000000, 0.0018353500000000 ] - [ -0.0007977000000000, 0.0056996200000000, -0.0022979000000000 ] - [ -0.0002661600000000, 0.0056871100000000, -0.0022006000000000 ] - [ 0.0004273900000000, -0.0029828800000000, 0.0011668600000000 ] - [ -0.0002981000000000, -0.0075156800000000, -0.0037772800000000 ] - [ 0.0001925400000000, -0.0056525900000000, 0.0021692500000000 ] - [ 0.0008864700000000, -0.0056742200000000, 0.0021515300000000 ] - [ -0.0008684600000000, 0.0011005400000000, 0.0004284200000000 ] - [ 0.0007800900000000, 0.0010888900000000, -0.0003685200000000 ] - [ 0.0048345500000000, -0.0009206700000000, -0.0026360800000000 ] - [ -0.0041045000000000, -0.0034377200000000, 0.0039433200000000 ] - [ 0.0006841700000000, -0.0028071200000000, 0.0004271800000000 ] - [ -0.0006442400000000, -0.0026822200000000, -0.0003816500000000 ] - [ -0.0034031100000000, 0.0057113100000000, -0.0045859400000000 ] - [ 0.0026735200000000, 0.0020496700000000, 0.0018261800000000 ] - [ -0.0001611500000000, -0.0006814900000000, 0.0001145000000000 ] - [ 0.0002480200000000, -0.0007910300000000, 0.0001522200000000 ] - [ -0.0006722600000000, 0.0006066400000000, 0.0000362800000000 ] - [ 0.0007127200000000, 0.0009751200000000, 0.0000628900000000 ] - [ 0.0003571000000000, 0.0004545500000000, -0.0004701200000000 ] - [ -0.0001746000000000, 0.0013430400000000, 0.0003357700000000 ] - [ -0.0007741100000000, -0.0011079200000000, -0.0000223100000000 ] - [ 0.0004960100000000, -0.0006089000000000, -0.0000956000000000 ] - [ 0.0412978900000000, -0.0004851100000000, 0.0010625300000000 ] - [ -0.0038258500000000, -0.0008114500000000, -0.0008140200000000 ] - [ 0.0020666200000000, 0.0024455400000000, 0.0025475900000000 ] - [ 0.0001475000000000, 0.0022398400000000, 0.0024710100000000 ] - [ -0.0021219400000000, -0.0034952900000000, -0.0029379400000000 ] - [ -0.0017772200000000, -0.0009525000000000, 0.0071456500000000 ] - [ -0.0004650200000000, -0.0023385600000000, -0.0024927100000000 ] - [ -0.0010691000000000, -0.0023097200000000, -0.0025530800000000 ] - [ 0.0025421100000000, 0.0004230700000000, 0.0012489100000000 ] - [ -0.0006723900000000, 0.0006995000000000, 0.0007601200000000 ] - [ -0.0002222700000000, 0.0007081900000000, -0.0007332500000000 ] - [ -0.0002255800000000, 0.0006858500000000, -0.0007725600000000 ] - [ -0.0028778800000000, -0.0006253800000000, 0.0059644000000000 ] - [ -0.0033599200000000, -0.0006863200000000, -0.0043734300000000 ] - [ -0.0078004700000000, 0.0103430500000000, -0.0056252600000000 ] - [ -0.0067964600000000, -0.0036149800000000, -0.0000909300000000 ] - [ -0.0003553200000000, -0.0012250700000000, -0.0008476300000000 ] - [ -0.0003636100000000, -0.0003843900000000, -0.0005815700000000 ] - [ 0.0007555400000000, 0.0023499000000000, 0.0032172100000000 ] - [ 0.0005505200000000, 0.0023236500000000, 0.0017726500000000 ] - [ 0.0012622600000000, -0.0023235500000000, 0.0025566700000000 ] - [ 0.0002819900000000, -0.0023390300000000, 0.0024842600000000 ] - [ -0.0007264700000000, -0.0023374500000000, -0.0023206700000000 ] - [ -0.0007945600000000, -0.0023225800000000, -0.0027587900000000 ] - [ 0.0003917200000000, 0.0003781000000000, 0.0000747500000000 ] - [ 0.0001149400000000, 0.0008320300000000, 0.0011549200000000 ] - [ 0.0001782300000000, 0.0007430600000000, -0.0007044200000000 ] - [ -0.0006162500000000, 0.0006656000000000, -0.0007442300000000 ] - [ 0.0014347700000000, -0.0007976900000000, 0.0007736900000000 ] - [ -0.0005775200000000, -0.0007064700000000, 0.0007006700000000 ] - [ 0.0022839000000000, 0.0028613500000000, -0.0023288800000000 ] - [ -0.0023167200000000, 0.0025007800000000, -0.0024443800000000 ] - [ 0.0058709600000000, 0.0017600500000000, -0.0015827400000000 ] - [ -0.0031233000000000, 0.0019638600000000, -0.0015031400000000 ] - [ -0.0097026000000000, -0.0115478900000000, 0.0044104700000000 ] - [ -0.0051540700000000, 0.0114658400000000, -0.0009831500000000 ] - [ 0.0010371600000000, -0.0017485900000000, 0.0019148600000000 ] - [ -0.0001826900000000, -0.0017473300000000, 0.0018752200000000 ] - [ -0.0002606800000000, -0.0012982900000000, -0.0025113400000000 ] - [ -0.0005607400000000, -0.0022955700000000, -0.0015475100000000 ] - [ -0.0012889000000000, 0.0018565300000000, -0.0012764400000000 ] - [ -0.0019356400000000, 0.0011477200000000, -0.0028238900000000 ] - [ 0.0045768500000000, 0.0011280700000000, 0.0022999800000000 ] - [ -0.0008379000000000, 0.0016583700000000, 0.0017702900000000 ] - [ 0.0005332400000000, -0.0017914200000000, 0.0019307100000000 ] - [ 0.0003110700000000, -0.0016481300000000, 0.0019037900000000 ] - [ 0.0005965000000000, -0.0015504600000000, -0.0013428600000000 ] - [ -0.0011585700000000, -0.0016821500000000, -0.0020499200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004923400000000, 0.0101073000000000, 0.0021411000000000 ] - [ 0.0004826100000000, 0.0059804800000000, 0.0020983800000000 ] - [ -0.0006594400000000, 0.0061246700000000, -0.0022955200000000 ] - [ -0.0003394900000000, 0.0062884500000000, -0.0023456800000000 ] - [ -0.0010621100000000, 0.0016536400000000, -0.0055096700000000 ] - [ -0.0008504800000000, -0.0052885300000000, -0.0021111000000000 ] - [ 0.0006331500000000, -0.0046874300000000, 0.0013069400000000 ] - [ 0.0003988500000000, -0.0044379700000000, 0.0010219700000000 ] - [ -0.0002210500000000, 0.0010786200000000, 0.0000266600000000 ] - [ 0.0013715700000000, 0.0010525300000000, -0.0010391300000000 ] - [ 0.0043038200000000, -0.0037171100000000, -0.0031312800000000 ] - [ -0.0010398000000000, -0.0012071700000000, 0.0004370100000000 ] - [ -0.0009197000000000, -0.0023790200000000, -0.0010459600000000 ] - [ 0.0003038600000000, -0.0025644300000000, -0.0000075900000000 ] - [ 0.0008610900000000, 0.0029706900000000, 0.0000018700000000 ] - [ -0.0050928800000000, -0.0015018300000000, -0.0047086200000000 ] - [ 0.0000130500000000, -0.0003470800000000, 0.0001331300000000 ] - [ 0.0000322200000000, -0.0003166100000000, 0.0000932400000000 ] - [ 0.0004473400000000, 0.0072631000000000, -0.0002022300000000 ] - [ 0.0015900900000000, 0.0047890000000000, -0.0002624000000000 ] - [ -0.0002611500000000, 0.0069240700000000, 0.0009728000000000 ] - [ -0.0001647500000000, 0.0015846800000000, 0.0001371500000000 ] - [ 0.0004342700000000, -0.0002238800000000, 0.0006702400000000 ] - [ -0.0008050600000000, -0.0004004200000000, 0.0009217500000000 ] - [ 0.0012442400000000, 0.0047513100000000, 0.0029645600000000 ] - [ 0.0001910600000000, 0.0049127600000000, 0.0027068600000000 ] - [ -0.0005619500000000, 0.0050195800000000, -0.0024202800000000 ] - [ -0.0005870000000000, 0.0053526200000000, -0.0023131500000000 ] - [ -0.0013431900000000, -0.0067951800000000, -0.0026987600000000 ] - [ 0.0007214000000000, -0.0071688200000000, -0.0027078300000000 ] - [ 0.0009410400000000, -0.0077971700000000, 0.0046931600000000 ] - [ 0.0005424600000000, -0.0062650400000000, 0.0027477900000000 ] - [ -0.0000837700000000, 0.0009921400000000, 0.0003885300000000 ] - [ -0.0003185800000000, 0.0009904500000000, 0.0002288400000000 ] - [ -0.0011706900000000, -0.0011318900000000, 0.0006046800000000 ] - [ 0.0021478600000000, -0.0028864800000000, 0.0026294200000000 ] - [ 0.0002085500000000, -0.0029206500000000, 0.0002474100000000 ] - [ 0.0000657800000000, -0.0029540200000000, 0.0003047400000000 ] - [ -0.0029477400000000, -0.0009356300000000, 0.0033388000000000 ] - [ 0.0010664700000000, 0.0025082700000000, 0.0005061100000000 ] - [ -0.0001254800000000, -0.0011942700000000, 0.0002510800000000 ] - [ 0.0002689700000000, -0.0012922700000000, 0.0002759400000000 ] - [ -0.0005535300000000, -0.0064726900000000, 0.0022948400000000 ] - [ -0.0000381700000000, -0.0002719400000000, 0.0003186600000000 ] - [ 0.0004059700000000, -0.0012399400000000, -0.0006381200000000 ] - [ -0.0000249700000000, -0.0014903100000000, -0.0007960000000000 ] - [ -0.0004986900000000, -0.0030482800000000, -0.0005872300000000 ] - [ -0.0000261400000000, -0.0011759300000000, -0.0001800200000000 ] - [ -0.0002195200000000, -0.0587093200000000, 0.0102867500000000 ] - [ -0.0000859200000000, -0.0017457300000000, -0.0004886700000000 ] - [ 0.0005046900000000, 0.0021027500000000, 0.0056783700000000 ] - [ 0.0008179900000000, 0.0017990700000000, 0.0026788300000000 ] - [ 0.0020209100000000, -0.0033475300000000, 0.0035809500000000 ] - [ -0.0006677800000000, -0.0034566000000000, 0.0034489300000000 ] - [ -0.0007835500000000, -0.0031822600000000, -0.0028065600000000 ] - [ -0.0007542100000000, -0.0027168500000000, -0.0025844100000000 ] - [ 0.0004587900000000, -0.0014441900000000, -0.0042737000000000 ] - [ 0.0002044400000000, 0.0000765600000000, 0.0006580900000000 ] - [ -0.0002176400000000, 0.0000788200000000, -0.0007647700000000 ] - [ -0.0001962600000000, 0.0000791700000000, -0.0007259200000000 ] - [ 0.0002886100000000, -0.0023082500000000, 0.0005831600000000 ] - [ 0.0002025700000000, -0.0027743100000000, 0.0005749100000000 ] - [ -0.0086363600000000, 0.0042559500000000, -0.0042355100000000 ] - [ 0.0050073800000000, 0.0033004200000000, -0.0040297300000000 ] - [ -0.0005259500000000, 0.0009581200000000, -0.0009367500000000 ] - [ 0.0003251600000000, 0.0009570200000000, -0.0009456200000000 ] - [ 0.0012557900000000, 0.0028721600000000, 0.0018949900000000 ] - [ 0.0001831300000000, 0.0030971200000000, 0.0020142300000000 ] - [ 0.0007229800000000, -0.0000007100000000, 0.0007984200000000 ] - [ 0.0007547000000000, -0.0018003000000000, 0.0023336800000000 ] - [ -0.0007310700000000, -0.0018095000000000, -0.0022355100000000 ] - [ -0.0007754600000000, -0.0017580300000000, -0.0022064400000000 ] - [ 0.0005234100000000, 0.0014889600000000, 0.0008037900000000 ] - [ 0.0000706500000000, 0.0015276700000000, 0.0008491300000000 ] - [ -0.0001606900000000, 0.0014748000000000, -0.0008808500000000 ] - [ -0.0002366300000000, 0.0011655200000000, -0.0007473400000000 ] - [ 0.0001113100000000, 0.0017861700000000, 0.0018246500000000 ] - [ 0.0001980900000000, 0.0001789200000000, 0.0009276500000000 ] - [ -0.0009605500000000, 0.0146010900000000, -0.0005296400000000 ] - [ -0.0008279100000000, 0.0028967700000000, -0.0023409400000000 ] - [ 0.0003906000000000, 0.0093949700000000, -0.0192023700000000 ] - [ -0.0003647800000000, 0.0011366200000000, -0.0027722200000000 ] - [ 0.0100580000000000, 0.0052835800000000, 0.0019186900000000 ] - [ -0.0076276200000000, 0.0038077300000000, 0.0021767200000000 ] - [ 0.0004561800000000, -0.0015983400000000, 0.0017144300000000 ] - [ 0.0004858200000000, -0.0018194700000000, 0.0017925800000000 ] - [ -0.0006993000000000, -0.0015826000000000, -0.0026551700000000 ] - [ -0.0002064800000000, -0.0013051600000000, -0.0024540200000000 ] - [ -0.0031574000000000, 0.0021911100000000, 0.0001113600000000 ] - [ 0.0021228300000000, 0.0032447600000000, 0.0003408200000000 ] - [ 0.0005870300000000, 0.0246229400000000, 0.0047715400000000 ] - [ 0.0004993200000000, 0.0024580900000000, 0.0017180700000000 ] - [ 0.0009044200000000, -0.0016393500000000, 0.0021314300000000 ] - [ -0.0002661000000000, -0.0017490300000000, 0.0022235200000000 ] - [ -0.0000701400000000, 0.0012776400000000, 0.0023675800000000 ] - [ -0.0004557400000000, -0.0015993500000000, -0.0018502500000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006135500000000, 0.0012297400000000, 0.0021893000000000 ] - [ 0.0005994500000000, 0.0054049700000000, 0.0024279300000000 ] - [ -0.0004306600000000, 0.0052584500000000, -0.0022265800000000 ] - [ -0.0007437400000000, 0.0050979000000000, -0.0021802400000000 ] - [ -0.0000418300000000, -0.0124571200000000, 0.0007136300000000 ] - [ -0.0002388000000000, -0.0060927800000000, -0.0024161500000000 ] - [ 0.0004522400000000, -0.0066850500000000, 0.0032130400000000 ] - [ 0.0006852400000000, -0.0069412000000000, 0.0035004000000000 ] - [ 0.0002177500000000, 0.0010665500000000, -0.0000270900000000 ] - [ -0.0013668400000000, 0.0010917000000000, 0.0010387100000000 ] - [ -0.0042589200000000, 0.0015497100000000, 0.0030923400000000 ] - [ 0.0010328000000000, -0.0009387200000000, -0.0004360400000000 ] - [ 0.0009180800000000, -0.0030714800000000, 0.0010449400000000 ] - [ -0.0003026700000000, -0.0028854000000000, 0.0000072800000000 ] - [ -0.0008553100000000, 0.0024853500000000, -0.0000011600000000 ] - [ 0.0050741500000000, 0.0069697300000000, 0.0046633800000000 ] - [ 0.0000933400000000, -0.0010575900000000, 0.0000718700000000 ] - [ 0.0000733700000000, -0.0010909700000000, 0.0001100000000000 ] - [ -0.0004131900000000, -0.0058859800000000, 0.0004133800000000 ] - [ -0.0014641700000000, -0.0033778600000000, 0.0004705200000000 ] - [ 0.0001460200000000, -0.0055385000000000, -0.0010764400000000 ] - [ 0.0000588300000000, -0.0001722900000000, -0.0003380800000000 ] - [ -0.0005387800000000, -0.0011794800000000, -0.0008695400000000 ] - [ 0.0006953200000000, -0.0010064200000000, -0.0011194300000000 ] - [ -0.0001535000000000, 0.0066307600000000, 0.0015688700000000 ] - [ 0.0008929000000000, 0.0064720600000000, 0.0018278500000000 ] - [ -0.0005245700000000, 0.0063664200000000, -0.0021109300000000 ] - [ -0.0004995900000000, 0.0060322700000000, -0.0022164000000000 ] - [ 0.0002619200000000, -0.0046098200000000, -0.0018526700000000 ] - [ -0.0018250200000000, -0.0042255200000000, -0.0018276200000000 ] - [ 0.0001395500000000, -0.0035914300000000, -0.0001739300000000 ] - [ 0.0005447300000000, -0.0051262600000000, 0.0017833600000000 ] - [ 0.0000842500000000, 0.0011538100000000, -0.0003855500000000 ] - [ 0.0003155400000000, 0.0011554800000000, -0.0002265200000000 ] - [ 0.0011585800000000, -0.0010209100000000, -0.0005950300000000 ] - [ -0.0020713500000000, 0.0006254600000000, -0.0025770400000000 ] - [ -0.0002080100000000, -0.0025314800000000, -0.0002467600000000 ] - [ -0.0000647900000000, -0.0024986900000000, -0.0003025300000000 ] - [ 0.0029743200000000, 0.0063919300000000, -0.0033679700000000 ] - [ -0.0010672400000000, 0.0029378000000000, -0.0005098900000000 ] - [ 0.0002318900000000, -0.0002224000000000, -0.0000504400000000 ] - [ -0.0001632300000000, -0.0001238900000000, -0.0000721300000000 ] - [ 0.0006425800000000, 0.0078514600000000, -0.0020653600000000 ] - [ 0.0001439900000000, 0.0016791300000000, -0.0001148300000000 ] - [ -0.0005075000000000, 0.0026399000000000, 0.0004315200000000 ] - [ -0.0000827600000000, 0.0028919000000000, 0.0005882800000000 ] - [ 0.0003939400000000, 0.0016030300000000, 0.0004095500000000 ] - [ -0.0000816300000000, -0.0002402300000000, -0.0000218500000000 ] - [ -0.0001857100000000, 0.0567546400000000, -0.0115319700000000 ] - [ -0.0003531300000000, 0.0003811000000000, -0.0009739400000000 ] - [ 0.0010084400000000, 0.0025064400000000, -0.0006699800000000 ] - [ 0.0007003900000000, 0.0028255100000000, 0.0023159700000000 ] - [ -0.0004949900000000, -0.0012773600000000, 0.0014316700000000 ] - [ 0.0021745300000000, -0.0011683400000000, 0.0015526600000000 ] - [ -0.0007375900000000, -0.0014492700000000, -0.0021940100000000 ] - [ -0.0007625900000000, -0.0019146400000000, -0.0024102600000000 ] - [ -0.0000124900000000, 0.0027628400000000, 0.0057457500000000 ] - [ 0.0002439100000000, 0.0012776600000000, 0.0008081100000000 ] - [ -0.0002280300000000, 0.0012754000000000, -0.0007036600000000 ] - [ -0.0002521100000000, 0.0012758000000000, -0.0007412600000000 ] - [ 0.0001858100000000, 0.0009418200000000, 0.0008598500000000 ] - [ 0.0002227400000000, 0.0014067100000000, 0.0008741200000000 ] - [ 0.0070737900000000, 0.0003427300000000, -0.0007634200000000 ] - [ -0.0064886300000000, 0.0013155600000000, -0.0009733000000000 ] - [ 0.0000708300000000, -0.0023086200000000, -0.0005321700000000 ] - [ -0.0007595500000000, -0.0023096500000000, -0.0005182900000000 ] - [ 0.0002611500000000, 0.0017639700000000, 0.0031017600000000 ] - [ 0.0013363500000000, 0.0015363500000000, 0.0029765300000000 ] - [ 0.0007931400000000, -0.0046126100000000, 0.0041719200000000 ] - [ 0.0007629400000000, -0.0028254700000000, 0.0026576100000000 ] - [ -0.0007863900000000, -0.0028179500000000, -0.0027557500000000 ] - [ -0.0007419100000000, -0.0028691400000000, -0.0027853900000000 ] - [ -0.0000760300000000, -0.0001246800000000, 0.0006624400000000 ] - [ 0.0003765300000000, -0.0001648200000000, 0.0006127800000000 ] - [ -0.0002868500000000, -0.0001099300000000, -0.0005816700000000 ] - [ -0.0002103900000000, 0.0001965800000000, -0.0007181800000000 ] - [ 0.0003368000000000, -0.0031332000000000, -0.0003446100000000 ] - [ 0.0002489100000000, -0.0015324600000000, 0.0005397500000000 ] - [ -0.0005602500000000, -0.0100794500000000, -0.0045060600000000 ] - [ -0.0006851500000000, 0.0017374500000000, -0.0026531500000000 ] - [ -0.0012245800000000, -0.0058892400000000, 0.0155127900000000 ] - [ -0.0004729800000000, 0.0023740200000000, -0.0010970900000000 ] - [ -0.0093112600000000, -0.0017349900000000, 0.0019455000000000 ] - [ 0.0085049900000000, -0.0003015600000000, 0.0017207100000000 ] - [ 0.0003862800000000, -0.0019091000000000, 0.0021473200000000 ] - [ 0.0003569500000000, -0.0016883800000000, 0.0020707900000000 ] - [ -0.0001450300000000, -0.0019240600000000, -0.0012137700000000 ] - [ -0.0006347200000000, -0.0021996700000000, -0.0014158400000000 ] - [ 0.0022910900000000, 0.0013162900000000, -0.0039579100000000 ] - [ -0.0029468400000000, 0.0002734200000000, -0.0041944700000000 ] - [ 0.0002477300000000, -0.0207049600000000, -0.0008942000000000 ] - [ 0.0003432100000000, 0.0010517600000000, 0.0021469900000000 ] - [ -0.0000608000000000, -0.0018617400000000, 0.0017321000000000 ] - [ 0.0011057500000000, -0.0017545400000000, 0.0016413100000000 ] - [ -0.0007697100000000, -0.0047596800000000, -0.0062415400000000 ] - [ -0.0003847900000000, -0.0019045700000000, -0.0020144700000000 ]- atom: 49 displacement: [ -0.0001976533926064, 0.0000000000000000, 0.0099980464660048 ] forces: - [ 0.0006062400000000, 0.0025712000000000, 0.0037033800000000 ] - [ 0.0005203300000000, 0.0055746500000000, 0.0026575300000000 ] - [ -0.0001349000000000, 0.0063501500000000, -0.0041640500000000 ] - [ -0.0010815400000000, 0.0063792600000000, -0.0041511200000000 ] - [ -0.0001353600000000, -0.0057832200000000, 0.0048128300000000 ] - [ -0.0003876800000000, -0.0054951900000000, -0.0016100500000000 ] - [ 0.0009622700000000, -0.0063746400000000, 0.0017980800000000 ] - [ 0.0003463400000000, -0.0058949100000000, 0.0014718400000000 ] - [ -0.0001612400000000, 0.0009985900000000, -0.0001883100000000 ] - [ 0.0036408900000000, 0.0010241800000000, -0.0031290800000000 ] - [ -0.0009083800000000, -0.0032512500000000, 0.0013532200000000 ] - [ -0.0005171900000000, -0.0010046800000000, 0.0005443300000000 ] - [ -0.0029739700000000, -0.0023110500000000, -0.0032638400000000 ] - [ 0.0004868700000000, -0.0028616100000000, -0.0004185600000000 ] - [ 0.0001952200000000, 0.0026267100000000, 0.0005802600000000 ] - [ -0.0004510300000000, -0.0016720100000000, 0.0019711700000000 ] - [ 0.0000386200000000, -0.0007982500000000, -0.0016278200000000 ] - [ 0.0000328200000000, -0.0008883900000000, -0.0002506500000000 ] - [ 0.0012942000000000, 0.0003169500000000, 0.0060393200000000 ] - [ -0.0000047500000000, -0.0005410000000000, 0.0030264200000000 ] - [ 0.0006715000000000, 0.0047117700000000, -0.0047574100000000 ] - [ -0.0007412700000000, 0.0011439700000000, -0.0001464700000000 ] - [ -0.0008545300000000, 0.0001652200000000, -0.0006476400000000 ] - [ 0.0017600300000000, 0.0010292200000000, -0.0012514000000000 ] - [ 0.0001560100000000, 0.0060084800000000, 0.0024449600000000 ] - [ 0.0008352800000000, 0.0061105600000000, 0.0029462400000000 ] - [ -0.0005540100000000, 0.0057963100000000, -0.0036002200000000 ] - [ -0.0006039800000000, 0.0058346100000000, -0.0028448200000000 ] - [ -0.0010454300000000, -0.0053851900000000, -0.0010318800000000 ] - [ 0.0005014800000000, -0.0055167300000000, -0.0001343700000000 ] - [ -0.0001934000000000, -0.0028019100000000, -0.0022931800000000 ] - [ 0.0005133200000000, -0.0054726700000000, 0.0016864100000000 ] - [ 0.0001842800000000, 0.0013519600000000, -0.0008472800000000 ] - [ 0.0005501100000000, 0.0011881900000000, -0.0005296500000000 ] - [ 0.0001090300000000, -0.0009803200000000, 0.0002802800000000 ] - [ -0.0044824000000000, 0.0017188100000000, 0.0023999400000000 ] - [ -0.0003493100000000, -0.0026262300000000, -0.0004517900000000 ] - [ -0.0003966900000000, -0.0026547300000000, -0.0007338000000000 ] - [ 0.0029263400000000, 0.0052358100000000, 0.0013907000000000 ] - [ -0.0005230900000000, 0.0028314100000000, 0.0001391800000000 ] - [ 0.0000972000000000, -0.0012062000000000, -0.0006480500000000 ] - [ 0.0001140700000000, -0.0013490600000000, -0.0005954600000000 ] - [ 0.0002384500000000, 0.0008101900000000, 0.0007238400000000 ] - [ 0.0001209400000000, 0.0007285000000000, 0.0003437200000000 ] - [ 0.0001763900000000, 0.0008932500000000, -0.0003195000000000 ] - [ -0.0003132800000000, 0.0008190400000000, -0.0002726400000000 ] - [ -0.0007474800000000, -0.0036975800000000, 0.0004889800000000 ] - [ 0.0000028200000000, -0.0007496800000000, 0.0000415200000000 ] - [ -0.0013000300000000, 0.0103697700000000, -0.0413781700000000 ] - [ -0.0002148100000000, -0.0004387500000000, -0.0013198300000000 ] - [ 0.0006794100000000, 0.0062902500000000, 0.0075099400000000 ] - [ 0.0007833200000000, 0.0025245700000000, 0.0027641600000000 ] - [ 0.0051543800000000, -0.0011227800000000, 0.0041784000000000 ] - [ -0.0040608000000000, -0.0012215700000000, 0.0040657900000000 ] - [ -0.0005742000000000, -0.0021646900000000, 0.0007913200000000 ] - [ -0.0007870100000000, -0.0022896100000000, -0.0018989600000000 ] - [ -0.0001817600000000, -0.0043019900000000, 0.0122087500000000 ] - [ 0.0001784500000000, 0.0006052900000000, 0.0007385800000000 ] - [ -0.0001831900000000, 0.0006727300000000, 0.0001358800000000 ] - [ -0.0002188100000000, 0.0007112600000000, 0.0001347400000000 ] - [ -0.0050575300000000, -0.0005389200000000, 0.0036535400000000 ] - [ 0.0053039900000000, -0.0005275500000000, 0.0036034700000000 ] - [ 0.0027229200000000, 0.0005845300000000, -0.0045869400000000 ] - [ -0.0032745300000000, 0.0010627400000000, -0.0044806600000000 ] - [ -0.0003775700000000, -0.0009039500000000, -0.0015001800000000 ] - [ -0.0001152100000000, -0.0008770800000000, -0.0014940400000000 ] - [ -0.0000087500000000, 0.0018909800000000, 0.0032340600000000 ] - [ 0.0016405400000000, 0.0019707300000000, 0.0033833900000000 ] - [ 0.0006836100000000, -0.0027164700000000, 0.0025361200000000 ] - [ 0.0007567100000000, -0.0023837700000000, 0.0022876900000000 ] - [ -0.0007853200000000, -0.0022549000000000, -0.0019192600000000 ] - [ -0.0006775900000000, -0.0022939900000000, -0.0018737400000000 ] - [ 0.0008823200000000, 0.0007431900000000, 0.0007142900000000 ] - [ -0.0002007600000000, 0.0007993000000000, 0.0006215300000000 ] - [ -0.0002390300000000, 0.0008303900000000, 0.0009246000000000 ] - [ -0.0002183200000000, 0.0006931600000000, -0.0003293500000000 ] - [ 0.0002043000000000, -0.0017696100000000, 0.0007497500000000 ] - [ 0.0002407800000000, -0.0008736500000000, 0.0007799000000000 ] - [ -0.0009083700000000, 0.0055604900000000, -0.0064322300000000 ] - [ -0.0007396300000000, 0.0022338900000000, -0.0029950900000000 ] - [ -0.0001236600000000, -0.0160966900000000, 0.0101106500000000 ] - [ -0.0002210000000000, 0.0014154500000000, -0.0018981000000000 ] - [ -0.0016108200000000, 0.0013136700000000, -0.0002622600000000 ] - [ 0.0031550700000000, 0.0019436700000000, -0.0017650600000000 ] - [ 0.0003926800000000, -0.0022216400000000, 0.0027979200000000 ] - [ 0.0003734800000000, -0.0017350500000000, 0.0025382400000000 ] - [ -0.0002980400000000, -0.0023748000000000, -0.0013782900000000 ] - [ -0.0007065300000000, -0.0030081000000000, -0.0015108200000000 ] - [ -0.0008707500000000, 0.0017159900000000, -0.0019957700000000 ] - [ 0.0002989300000000, 0.0016855800000000, -0.0014788800000000 ] - [ 0.0003578300000000, 0.0027021900000000, -0.0046173100000000 ] - [ 0.0005389800000000, 0.0015501200000000, 0.0012723900000000 ] - [ 0.0015072600000000, -0.0012475500000000, 0.0036212200000000 ] - [ -0.0009574700000000, -0.0016213400000000, 0.0037574100000000 ] - [ 0.0001952700000000, 0.0037342000000000, 0.0069433800000000 ] - [ -0.0006588600000000, -0.0015221900000000, -0.0018772500000000 ]- atom: 49 displacement: [ 0.0001976533926064, 0.0000000000000000, -0.0099980464660048 ] forces: - [ 0.0005254300000000, 0.0085463500000000, 0.0003188500000000 ] - [ 0.0005645200000000, 0.0058102900000000, 0.0018657800000000 ] - [ -0.0009494500000000, 0.0050358100000000, -0.0003647700000000 ] - [ -0.0000070300000000, 0.0050079200000000, -0.0003776400000000 ] - [ -0.0009665600000000, -0.0053859200000000, -0.0093940600000000 ] - [ -0.0006988300000000, -0.0058894100000000, -0.0029220300000000 ] - [ 0.0001299100000000, -0.0050189900000000, 0.0027374300000000 ] - [ 0.0007376300000000, -0.0055018600000000, 0.0030695500000000 ] - [ 0.0001642900000000, 0.0011486500000000, 0.0001878300000000 ] - [ -0.0036544000000000, 0.0011230700000000, 0.0031435500000000 ] - [ 0.0008918500000000, 0.0011070200000000, -0.0013333200000000 ] - [ 0.0005221600000000, -0.0011412000000000, -0.0005477800000000 ] - [ 0.0029820400000000, -0.0031324800000000, 0.0032735000000000 ] - [ -0.0004933000000000, -0.0025882000000000, 0.0004190100000000 ] - [ -0.0001970000000000, 0.0028249600000000, -0.0005774600000000 ] - [ 0.0004882800000000, 0.0071456200000000, -0.0019228700000000 ] - [ 0.0000654100000000, -0.0006201700000000, 0.0018377500000000 ] - [ 0.0000736600000000, -0.0005229000000000, 0.0004548000000000 ] - [ -0.0012035400000000, 0.0010625400000000, -0.0058138700000000 ] - [ 0.0001366600000000, 0.0019315500000000, -0.0028159500000000 ] - [ -0.0008018600000000, -0.0033269200000000, 0.0047609100000000 ] - [ 0.0006288400000000, 0.0002747000000000, -0.0000513200000000 ] - [ 0.0007544200000000, -0.0015845300000000, 0.0004425300000000 ] - [ -0.0018857700000000, -0.0024594400000000, 0.0010516000000000 ] - [ 0.0009268500000000, 0.0053779800000000, 0.0020701600000000 ] - [ 0.0002517200000000, 0.0052733500000000, 0.0015691500000000 ] - [ -0.0005315200000000, 0.0055834600000000, -0.0009258700000000 ] - [ -0.0004821200000000, 0.0055505500000000, -0.0016798500000000 ] - [ -0.0000438100000000, -0.0060074200000000, -0.0035180900000000 ] - [ -0.0015899300000000, -0.0058665400000000, -0.0044004400000000 ] - [ 0.0012770500000000, -0.0085760800000000, 0.0067938000000000 ] - [ 0.0005732600000000, -0.0059145000000000, 0.0028477900000000 ] - [ -0.0001763900000000, 0.0007900800000000, 0.0008445300000000 ] - [ -0.0005542800000000, 0.0009566800000000, 0.0005321600000000 ] - [ -0.0001270300000000, -0.0011673000000000, -0.0002666000000000 ] - [ 0.0044681500000000, -0.0038703300000000, -0.0023400600000000 ] - [ 0.0003494000000000, -0.0028261100000000, 0.0004508900000000 ] - [ 0.0003959100000000, -0.0027989100000000, 0.0007312900000000 ] - [ -0.0029058800000000, 0.0002157300000000, -0.0013458100000000 ] - [ 0.0005243500000000, 0.0026175100000000, -0.0001357900000000 ] - [ 0.0000110200000000, -0.0002015800000000, 0.0008528700000000 ] - [ -0.0000107300000000, -0.0000565500000000, 0.0008004100000000 ] - [ -0.0001275800000000, 0.0006181400000000, -0.0005187000000000 ] - [ -0.0000156400000000, 0.0006832800000000, -0.0001425800000000 ] - [ -0.0002837300000000, 0.0005207300000000, 0.0001205100000000 ] - [ 0.0002077900000000, 0.0006006400000000, 0.0000748800000000 ] - [ 0.0006453800000000, 0.0022983900000000, -0.0006913700000000 ] - [ -0.0001101500000000, -0.0006584800000000, -0.0002470400000000 ] - [ 0.0008512100000000, -0.0114393200000000, 0.0401286300000000 ] - [ -0.0002278100000000, -0.0009190200000000, -0.0001438100000000 ] - [ 0.0008358000000000, -0.0016157500000000, -0.0024782300000000 ] - [ 0.0007333200000000, 0.0021065600000000, 0.0022271900000000 ] - [ -0.0036763700000000, -0.0035171500000000, 0.0008156500000000 ] - [ 0.0056123500000000, -0.0034142000000000, 0.0009252800000000 ] - [ -0.0009457900000000, -0.0024685100000000, -0.0057739500000000 ] - [ -0.0007301600000000, -0.0023397400000000, -0.0030975900000000 ] - [ 0.0006367200000000, 0.0057254800000000, -0.0108543000000000 ] - [ 0.0002707300000000, 0.0007549400000000, 0.0007304300000000 ] - [ -0.0002666200000000, 0.0006879500000000, -0.0016040800000000 ] - [ -0.0002242300000000, 0.0006498100000000, -0.0016036200000000 ] - [ 0.0054583200000000, -0.0008179700000000, -0.0021761100000000 ] - [ -0.0048195900000000, -0.0008266500000000, -0.0021388200000000 ] - [ -0.0042030300000000, 0.0040189000000000, -0.0003747200000000 ] - [ 0.0017321500000000, 0.0035527000000000, -0.0004891200000000 ] - [ -0.0000673300000000, -0.0004556600000000, 0.0000348800000000 ] - [ -0.0003362600000000, -0.0004848100000000, 0.0000305400000000 ] - [ 0.0015232100000000, 0.0027356600000000, 0.0017545700000000 ] - [ -0.0001197700000000, 0.0026552300000000, 0.0016063900000000 ] - [ 0.0008326500000000, -0.0019209100000000, 0.0024756400000000 ] - [ 0.0007621900000000, -0.0022462700000000, 0.0027093000000000 ] - [ -0.0007340500000000, -0.0023749700000000, -0.0030778700000000 ] - [ -0.0008384800000000, -0.0023366900000000, -0.0031247000000000 ] - [ -0.0004368700000000, 0.0006141500000000, 0.0007565900000000 ] - [ 0.0006492700000000, 0.0005573200000000, 0.0008474500000000 ] - [ -0.0002095300000000, 0.0005291800000000, -0.0023899300000000 ] - [ -0.0002278100000000, 0.0006649500000000, -0.0011387100000000 ] - [ 0.0002431600000000, 0.0004031600000000, 0.0007070700000000 ] - [ 0.0002064300000000, -0.0004853100000000, 0.0006833300000000 ] - [ -0.0006117700000000, -0.0008973000000000, 0.0014584500000000 ] - [ -0.0007751900000000, 0.0023960400000000, -0.0019958600000000 ] - [ -0.0007370000000000, 0.0193914600000000, -0.0138479700000000 ] - [ -0.0006147700000000, 0.0020869700000000, -0.0019753600000000 ] - [ 0.0024955800000000, 0.0022542700000000, 0.0041049700000000 ] - [ -0.0023319100000000, 0.0016031000000000, 0.0056091600000000 ] - [ 0.0004468500000000, -0.0012750300000000, 0.0010674600000000 ] - [ 0.0004695200000000, -0.0017710300000000, 0.0013231900000000 ] - [ -0.0005455500000000, -0.0011241700000000, -0.0024781500000000 ] - [ -0.0001336600000000, -0.0004858400000000, -0.0023486700000000 ] - [ 0.0000370600000000, 0.0017938700000000, -0.0018794700000000 ] - [ -0.0011543400000000, 0.0018195500000000, -0.0023994400000000 ] - [ 0.0004726200000000, 0.0007124500000000, 0.0084333400000000 ] - [ 0.0003026800000000, 0.0019548500000000, 0.0025913000000000 ] - [ -0.0006699900000000, -0.0022630100000000, 0.0002392900000000 ] - [ 0.0018059700000000, -0.0018888300000000, 0.0001020500000000 ] - [ -0.0010388500000000, -0.0073016000000000, -0.0109065700000000 ] - [ -0.0001804900000000, -0.0019879700000000, -0.0019833500000000 ]- atom: 51 displacement: [ 0.0099999559650255, 0.0000000000000000, -0.0000296765488421 ] forces: - [ 0.0006892900000000, 0.0057965600000000, 0.0022753000000000 ] - [ 0.0003763500000000, 0.0056740600000000, 0.0022242600000000 ] - [ -0.0010015100000000, 0.0042535700000000, -0.0009833400000000 ] - [ -0.0008969200000000, 0.0072186300000000, -0.0035634000000000 ] - [ -0.0001448300000000, -0.0057335800000000, -0.0021553500000000 ] - [ -0.0008778300000000, -0.0056955700000000, -0.0023082300000000 ] - [ -0.0005647900000000, -0.0047460800000000, 0.0012975800000000 ] - [ -0.0078054600000000, -0.0079370400000000, 0.0036522800000000 ] - [ -0.0006742300000000, 0.0010292300000000, 0.0003316300000000 ] - [ 0.0008053700000000, 0.0011167600000000, -0.0003880000000000 ] - [ 0.0095357200000000, -0.0005083000000000, -0.0051676700000000 ] - [ -0.0039137500000000, -0.0011317300000000, 0.0025532000000000 ] - [ 0.0008154100000000, -0.0027086300000000, 0.0003697900000000 ] - [ -0.0006241400000000, -0.0027519900000000, -0.0003549900000000 ] - [ -0.0037021300000000, 0.0027009500000000, -0.0024352100000000 ] - [ 0.0092584800000000, 0.0029006200000000, 0.0008499300000000 ] - [ 0.0060788600000000, -0.0008416500000000, -0.0000210600000000 ] - [ -0.0012716200000000, -0.0004154900000000, 0.0003217600000000 ] - [ 0.0001914500000000, 0.0001622400000000, -0.0005012500000000 ] - [ -0.0002060900000000, 0.0012604600000000, 0.0005674700000000 ] - [ 0.0042286100000000, 0.0028985300000000, -0.0001931400000000 ] - [ -0.0019016100000000, 0.0012334800000000, -0.0001011400000000 ] - [ -0.0001187100000000, -0.0004305200000000, 0.0000186400000000 ] - [ 0.0000039200000000, -0.0008522500000000, -0.0002432000000000 ] - [ 0.0005943900000000, 0.0056626400000000, 0.0020113500000000 ] - [ 0.0005060300000000, 0.0056793500000000, 0.0024009400000000 ] - [ 0.0043749700000000, 0.0046801200000000, -0.0022387800000000 ] - [ -0.0016696700000000, 0.0056440000000000, -0.0025935800000000 ] - [ -0.0005838500000000, -0.0056530500000000, -0.0024976100000000 ] - [ -0.0004879900000000, -0.0057713700000000, -0.0021377700000000 ] - [ 0.0010006000000000, -0.0059491100000000, 0.0027745400000000 ] - [ 0.0001527900000000, -0.0055435700000000, 0.0021146700000000 ] - [ 0.0009713500000000, 0.0010069000000000, -0.0000084700000000 ] - [ -0.0005380500000000, 0.0010903200000000, -0.0000785100000000 ] - [ -0.0009007000000000, -0.0012378800000000, -0.0000140900000000 ] - [ 0.0008372100000000, -0.0010692700000000, -0.0000753100000000 ] - [ -0.0003994900000000, -0.0027498900000000, 0.0000649700000000 ] - [ 0.0001882900000000, -0.0026779600000000, -0.0001706900000000 ] - [ 0.0004895200000000, 0.0026513200000000, -0.0000932100000000 ] - [ -0.0003761800000000, 0.0026525100000000, 0.0000063000000000 ] - [ 0.0002782300000000, -0.0004534000000000, 0.0002237600000000 ] - [ -0.0001573500000000, -0.0008369000000000, -0.0000276300000000 ] - [ 0.0009354300000000, 0.0007578100000000, 0.0001610000000000 ] - [ -0.0005083000000000, 0.0005832800000000, -0.0000027300000000 ] - [ -0.0014266300000000, 0.0038862300000000, 0.0002524100000000 ] - [ -0.0007546900000000, -0.0022512400000000, -0.0000021300000000 ] - [ 0.0001505800000000, -0.0006615200000000, -0.0001072400000000 ] - [ -0.0002392100000000, -0.0007344900000000, -0.0001453300000000 ] - [ -0.0015297000000000, -0.0009393500000000, -0.0008434600000000 ] - [ 0.0003860800000000, -0.0006220200000000, -0.0006984500000000 ] - [ -0.0526326500000000, 0.0007931500000000, 0.0043417700000000 ] - [ 0.0038940600000000, 0.0022048400000000, 0.0024992200000000 ] - [ 0.0007670100000000, -0.0022480100000000, 0.0025912600000000 ] - [ 0.0007643100000000, -0.0023879700000000, 0.0024240400000000 ] - [ -0.0036805600000000, -0.0027501700000000, -0.0025626500000000 ] - [ -0.0000653800000000, -0.0022619100000000, -0.0023665900000000 ] - [ -0.0000685900000000, 0.0006575400000000, 0.0008993000000000 ] - [ 0.0005324000000000, 0.0006837400000000, 0.0007087900000000 ] - [ 0.0023074100000000, 0.0020962300000000, -0.0055017900000000 ] - [ 0.0026468500000000, -0.0005834700000000, 0.0037592500000000 ] - [ 0.0072506900000000, 0.0071326500000000, 0.0043238900000000 ] - [ 0.0062811400000000, -0.0064589100000000, -0.0016558400000000 ] - [ -0.0005573900000000, 0.0023619400000000, -0.0016877600000000 ] - [ -0.0003762600000000, 0.0022663600000000, -0.0032851700000000 ] - [ -0.0000136900000000, -0.0012527400000000, 0.0001453000000000 ] - [ -0.0002212000000000, -0.0001801900000000, -0.0015033600000000 ] - [ 0.0007445600000000, 0.0020504200000000, 0.0024172900000000 ] - [ 0.0007384100000000, 0.0026283400000000, 0.0025531200000000 ] - [ 0.0005748800000000, -0.0022430800000000, 0.0025365000000000 ] - [ 0.0009579800000000, -0.0023326600000000, 0.0025256900000000 ] - [ 0.0002749600000000, -0.0048395600000000, -0.0049626000000000 ] - [ 0.0004921400000000, -0.0001900400000000, -0.0001640300000000 ] - [ 0.0001937700000000, 0.0007060800000000, 0.0007053600000000 ] - [ 0.0002565100000000, 0.0006612100000000, 0.0008122700000000 ] - [ -0.0007247100000000, 0.0007071100000000, -0.0008190500000000 ] - [ 0.0002527600000000, 0.0006827400000000, -0.0007248900000000 ] - [ -0.0028196400000000, -0.0004847200000000, 0.0005415400000000 ] - [ 0.0017789100000000, -0.0006071700000000, 0.0007843000000000 ] - [ -0.0010146100000000, 0.0023658300000000, -0.0024628200000000 ] - [ -0.0004774100000000, 0.0022625700000000, -0.0024526500000000 ] - [ -0.0012052900000000, 0.0028270500000000, -0.0019695800000000 ] - [ 0.0000103400000000, 0.0012408200000000, -0.0021531600000000 ] - [ 0.0004653100000000, 0.0022407100000000, 0.0020687800000000 ] - [ 0.0003520300000000, 0.0012588600000000, 0.0019840200000000 ] - [ -0.0035262000000000, -0.0008227000000000, 0.0022844600000000 ] - [ 0.0010946300000000, -0.0021791600000000, 0.0020394100000000 ] - [ -0.0005525300000000, -0.0020396000000000, -0.0017942300000000 ] - [ -0.0003484700000000, -0.0015635300000000, -0.0019058100000000 ] - [ 0.0164857700000000, -0.0099577500000000, 0.0107569900000000 ] - [ 0.0139968400000000, 0.0104764300000000, -0.0135286100000000 ] - [ -0.0075027000000000, 0.0031748900000000, 0.0015596300000000 ] - [ 0.0033716700000000, 0.0013154000000000, 0.0019442700000000 ] - [ 0.0002876300000000, -0.0014520100000000, 0.0010821300000000 ] - [ 0.0003580600000000, -0.0020536300000000, 0.0027207800000000 ] - [ -0.0010163400000000, -0.0017461700000000, -0.0019286900000000 ] - [ 0.0000991100000000, -0.0017954700000000, -0.0019009100000000 ]- atom: 51 displacement: [ -0.0099999559650255, 0.0000000000000000, 0.0000296765488421 ] forces: - [ 0.0003974700000000, 0.0055844000000000, 0.0022507000000000 ] - [ 0.0007100100000000, 0.0057124700000000, 0.0023059100000000 ] - [ -0.0000866500000000, 0.0071475100000000, -0.0035574000000000 ] - [ -0.0001838900000000, 0.0041765800000000, -0.0009726800000000 ] - [ -0.0009428600000000, -0.0056473200000000, -0.0023674400000000 ] - [ -0.0002056100000000, -0.0056873400000000, -0.0022135500000000 ] - [ 0.0011322800000000, -0.0065624300000000, 0.0032521300000000 ] - [ 0.0089622900000000, -0.0034435800000000, 0.0008478500000000 ] - [ 0.0006753200000000, 0.0011177700000000, -0.0003330200000000 ] - [ -0.0007980900000000, 0.0010277800000000, 0.0003894100000000 ] - [ -0.0096059700000000, -0.0016126800000000, 0.0050957900000000 ] - [ 0.0038998800000000, -0.0010116700000000, -0.0025411400000000 ] - [ -0.0008257900000000, -0.0027449900000000, -0.0003714000000000 ] - [ 0.0006256400000000, -0.0026994500000000, 0.0003542900000000 ] - [ 0.0037303500000000, 0.0027594300000000, 0.0024506900000000 ] - [ -0.0091053400000000, 0.0025961300000000, -0.0010247100000000 ] - [ -0.0059459300000000, -0.0005649200000000, 0.0002955000000000 ] - [ 0.0013827500000000, -0.0009994000000000, -0.0001216700000000 ] - [ -0.0000900300000000, 0.0012553700000000, 0.0007073100000000 ] - [ 0.0003149500000000, 0.0001543600000000, -0.0003604600000000 ] - [ -0.0043039400000000, -0.0015338300000000, -0.0000380100000000 ] - [ 0.0017914900000000, 0.0001826400000000, -0.0001020400000000 ] - [ 0.0000103200000000, -0.0009845200000000, -0.0002246900000000 ] - [ -0.0001051500000000, -0.0005599100000000, 0.0000418400000000 ] - [ 0.0004903700000000, 0.0057242600000000, 0.0025192300000000 ] - [ 0.0005825300000000, 0.0057100100000000, 0.0021318000000000 ] - [ -0.0054597300000000, 0.0067212600000000, -0.0023365700000000 ] - [ 0.0005814900000000, 0.0057429200000000, -0.0019358300000000 ] - [ -0.0005038800000000, -0.0057354500000000, -0.0020314400000000 ] - [ -0.0005969600000000, -0.0056149600000000, -0.0023901600000000 ] - [ 0.0000896000000000, -0.0054490100000000, 0.0017678500000000 ] - [ 0.0009344800000000, -0.0058428500000000, 0.0024119200000000 ] - [ -0.0009936000000000, 0.0011398400000000, 0.0000165400000000 ] - [ 0.0005446700000000, 0.0010561000000000, 0.0000732900000000 ] - [ 0.0008987000000000, -0.0009045600000000, 0.0000213000000000 ] - [ -0.0008179100000000, -0.0010797300000000, 0.0000624800000000 ] - [ 0.0003974500000000, -0.0027010800000000, -0.0000687400000000 ] - [ -0.0001714600000000, -0.0027639000000000, 0.0001843600000000 ] - [ -0.0005166500000000, 0.0027926200000000, 0.0000741000000000 ] - [ 0.0003822100000000, 0.0027977100000000, -0.0000023400000000 ] - [ -0.0001782100000000, -0.0009577700000000, -0.0000214900000000 ] - [ 0.0002650300000000, -0.0005762300000000, 0.0002300700000000 ] - [ -0.0008320000000000, 0.0006529200000000, 0.0000429200000000 ] - [ 0.0006142000000000, 0.0008200300000000, 0.0002092600000000 ] - [ 0.0013309200000000, -0.0025039700000000, -0.0004618200000000 ] - [ 0.0006482300000000, 0.0036477800000000, -0.0001950600000000 ] - [ -0.0002582700000000, -0.0007485700000000, -0.0000950600000000 ] - [ 0.0001345800000000, -0.0006759400000000, -0.0000577000000000 ] - [ 0.0010825200000000, -0.0004168900000000, -0.0006053400000000 ] - [ -0.0008348300000000, -0.0007387400000000, -0.0007707700000000 ] - [ 0.0545422000000000, 0.0035151000000000, 0.0011696600000000 ] - [ -0.0023768200000000, 0.0024262700000000, 0.0024945000000000 ] - [ 0.0007524900000000, -0.0023816700000000, 0.0024022900000000 ] - [ 0.0007508500000000, -0.0022401700000000, 0.0025685700000000 ] - [ 0.0021622500000000, -0.0018194100000000, -0.0024750800000000 ] - [ -0.0014543700000000, -0.0023687600000000, -0.0026237100000000 ] - [ 0.0005168900000000, 0.0007024700000000, 0.0005576900000000 ] - [ -0.0000870500000000, 0.0006750300000000, 0.0007566700000000 ] - [ -0.0027706700000000, -0.0007514700000000, 0.0040826200000000 ] - [ -0.0030892000000000, 0.0019264500000000, -0.0051763800000000 ] - [ -0.0068230400000000, -0.0085676800000000, -0.0028946000000000 ] - [ -0.0058106400000000, 0.0050460300000000, 0.0031007800000000 ] - [ -0.0009564800000000, 0.0022674300000000, -0.0033095600000000 ] - [ -0.0011428600000000, 0.0023627100000000, -0.0017132400000000 ] - [ -0.0004285800000000, -0.0001031300000000, -0.0016182900000000 ] - [ -0.0002311500000000, -0.0011786900000000, 0.0000334900000000 ] - [ 0.0007795400000000, 0.0025824600000000, 0.0025763300000000 ] - [ 0.0007725400000000, 0.0020022900000000, 0.0024412000000000 ] - [ 0.0009440500000000, -0.0023865000000000, 0.0024547300000000 ] - [ 0.0005586100000000, -0.0022965400000000, 0.0024653300000000 ] - [ -0.0018022000000000, 0.0002363600000000, -0.0000075600000000 ] - [ -0.0020027200000000, -0.0044197900000000, -0.0048104000000000 ] - [ 0.0002555900000000, 0.0006525000000000, 0.0007609600000000 ] - [ 0.0001876600000000, 0.0006966600000000, 0.0006532900000000 ] - [ 0.0002807900000000, 0.0006471800000000, -0.0006496600000000 ] - [ -0.0007004500000000, 0.0006762200000000, -0.0007392200000000 ] - [ 0.0032641900000000, -0.0008969600000000, 0.0009345800000000 ] - [ -0.0013358600000000, -0.0007511200000000, 0.0006838200000000 ] - [ -0.0005026500000000, 0.0022634900000000, -0.0025284600000000 ] - [ -0.0010407400000000, 0.0023684400000000, -0.0025433400000000 ] - [ 0.0003654500000000, 0.0007309000000000, -0.0018741100000000 ] - [ -0.0008541800000000, 0.0022599300000000, -0.0017129900000000 ] - [ 0.0003880900000000, 0.0012600000000000, 0.0017994300000000 ] - [ 0.0004796800000000, 0.0022430400000000, 0.0018827000000000 ] - [ 0.0043790500000000, -0.0027680100000000, 0.0014719000000000 ] - [ -0.0002543700000000, -0.0013227700000000, 0.0018276200000000 ] - [ -0.0002817800000000, -0.0014643800000000, -0.0020726800000000 ] - [ -0.0005027000000000, -0.0019447600000000, -0.0019635800000000 ] - [ -0.0176509400000000, 0.0136625300000000, -0.0147488500000000 ] - [ -0.0146136900000000, -0.0068269700000000, 0.0095232000000000 ] - [ 0.0083525100000000, 0.0003123600000000, 0.0023361300000000 ] - [ -0.0025376500000000, 0.0022010200000000, 0.0019091800000000 ] - [ 0.0005595400000000, -0.0020584100000000, 0.0027892100000000 ] - [ 0.0004783600000000, -0.0014544200000000, 0.0011461900000000 ] - [ 0.0001759100000000, -0.0017611000000000, -0.0019336600000000 ] - [ -0.0009424300000000, -0.0017123300000000, -0.0019626800000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005859900000000, 0.0057608700000000, 0.0017740800000000 ] - [ 0.0004832300000000, 0.0059061500000000, 0.0022478700000000 ] - [ -0.0015468100000000, 0.0048363900000000, -0.0008207400000000 ] - [ 0.0008773900000000, 0.0045721900000000, -0.0009973800000000 ] - [ -0.0006584100000000, -0.0043933500000000, -0.0016116500000000 ] - [ -0.0005074800000000, -0.0052181300000000, -0.0019090400000000 ] - [ 0.0012370600000000, -0.0000373000000000, 0.0014713100000000 ] - [ -0.0001394000000000, -0.0025327100000000, 0.0017356400000000 ] - [ -0.0003561800000000, 0.0010402800000000, 0.0002160900000000 ] - [ -0.0000177200000000, 0.0006874100000000, 0.0006256800000000 ] - [ 0.0005847600000000, 0.0015276300000000, 0.0011347300000000 ] - [ -0.0009708400000000, -0.0009200500000000, 0.0007151200000000 ] - [ -0.0003521000000000, -0.0029192400000000, 0.0007059700000000 ] - [ 0.0002449400000000, -0.0026107800000000, 0.0002417300000000 ] - [ 0.0007035200000000, 0.0031223400000000, 0.0005013900000000 ] - [ -0.0004198200000000, 0.0069643800000000, -0.0017596000000000 ] - [ -0.0011280100000000, 0.0083110400000000, -0.0005070000000000 ] - [ -0.0000584900000000, -0.0000627500000000, 0.0000917800000000 ] - [ -0.0004562000000000, 0.0011012300000000, -0.0007593700000000 ] - [ 0.0003157100000000, 0.0011893200000000, -0.0003185900000000 ] - [ 0.0023997700000000, 0.0066715600000000, 0.0005138900000000 ] - [ 0.0006212500000000, 0.0005233300000000, -0.0000897600000000 ] - [ 0.0000703800000000, 0.0000247300000000, -0.0000507100000000 ] - [ -0.0000774600000000, -0.0000660200000000, -0.0000870500000000 ] - [ 0.0005990600000000, 0.0053485700000000, 0.0021134500000000 ] - [ 0.0004959100000000, 0.0054197900000000, 0.0021332300000000 ] - [ -0.0005830800000000, 0.0068455900000000, -0.0067485200000000 ] - [ -0.0006140400000000, 0.0056644800000000, -0.0024752100000000 ] - [ -0.0006834800000000, -0.0064588900000000, -0.0029024500000000 ] - [ -0.0005332300000000, -0.0063504200000000, -0.0028326600000000 ] - [ 0.0012383900000000, -0.0105273300000000, 0.0049202900000000 ] - [ 0.0005103000000000, -0.0063339800000000, 0.0025357900000000 ] - [ 0.0013304600000000, 0.0011440700000000, -0.0010781600000000 ] - [ -0.0002013800000000, 0.0011552100000000, 0.0000338600000000 ] - [ -0.0004009900000000, -0.0013320500000000, -0.0000366600000000 ] - [ 0.0023900300000000, -0.0018464300000000, -0.0017904100000000 ] - [ 0.0003087400000000, -0.0027895100000000, -0.0000952800000000 ] - [ -0.0010954200000000, -0.0028505700000000, -0.0013199300000000 ] - [ -0.0022575500000000, 0.0011659700000000, -0.0020958300000000 ] - [ 0.0000977000000000, 0.0023940500000000, 0.0000769200000000 ] - [ 0.0003417200000000, -0.0020405900000000, -0.0000711500000000 ] - [ 0.0001032700000000, -0.0018973500000000, -0.0001016700000000 ] - [ -0.0001470800000000, 0.0001939000000000, 0.0008446800000000 ] - [ -0.0000176900000000, 0.0001199300000000, 0.0002827400000000 ] - [ 0.0008904900000000, 0.0000690200000000, 0.0002978700000000 ] - [ -0.0027583200000000, -0.0001847700000000, 0.0009149500000000 ] - [ -0.0000978000000000, -0.0014990500000000, -0.0001891500000000 ] - [ -0.0000896500000000, -0.0011076500000000, -0.0000980100000000 ] - [ -0.0003434000000000, -0.0008720800000000, 0.0032105700000000 ] - [ -0.0001470800000000, -0.0011901400000000, -0.0005235500000000 ] - [ -0.0004841800000000, -0.0540878800000000, 0.0085797400000000 ] - [ 0.0006475000000000, 0.0015856700000000, 0.0026903600000000 ] - [ 0.0008328700000000, -0.0026479900000000, 0.0026638000000000 ] - [ 0.0006924400000000, -0.0026478800000000, 0.0026021600000000 ] - [ -0.0012494100000000, 0.0058610200000000, -0.0116492000000000 ] - [ -0.0007062400000000, -0.0025858800000000, -0.0026874000000000 ] - [ 0.0002480800000000, -0.0001855900000000, 0.0008841800000000 ] - [ 0.0002186500000000, 0.0002796700000000, 0.0007582700000000 ] - [ 0.0011444400000000, -0.0004565600000000, -0.0018072200000000 ] - [ -0.0014065200000000, -0.0003473200000000, -0.0019588100000000 ] - [ 0.0081965200000000, 0.0012909000000000, 0.0026041500000000 ] - [ -0.0057160500000000, 0.0003269100000000, 0.0018587000000000 ] - [ -0.0008050600000000, 0.0016261900000000, -0.0026321300000000 ] - [ -0.0007135200000000, 0.0018041200000000, -0.0026516800000000 ] - [ -0.0002339000000000, 0.0000955000000000, -0.0010748800000000 ] - [ -0.0002624300000000, -0.0001303800000000, -0.0011561600000000 ] - [ 0.0010683300000000, 0.0035773000000000, 0.0023884800000000 ] - [ 0.0004963500000000, 0.0035784400000000, 0.0026167100000000 ] - [ 0.0006872700000000, -0.0018942700000000, 0.0026008700000000 ] - [ 0.0007767700000000, -0.0020414100000000, 0.0024679200000000 ] - [ -0.0033024500000000, -0.0010157200000000, -0.0013443100000000 ] - [ 0.0013657000000000, -0.0012878000000000, -0.0012793600000000 ] - [ 0.0002460100000000, 0.0011810000000000, 0.0007942900000000 ] - [ 0.0002309300000000, 0.0012326700000000, 0.0007557400000000 ] - [ -0.0002269100000000, 0.0029822200000000, -0.0003326600000000 ] - [ -0.0002466100000000, 0.0011904100000000, -0.0006643800000000 ] - [ 0.0007530500000000, 0.0117162400000000, -0.0025061900000000 ] - [ 0.0004108200000000, -0.0001021700000000, 0.0008177400000000 ] - [ -0.0008082900000000, 0.0028722300000000, -0.0021589800000000 ] - [ -0.0007058400000000, 0.0026614600000000, -0.0024471900000000 ] - [ -0.0019640200000000, 0.0124975800000000, 0.0004126000000000 ] - [ -0.0002416500000000, 0.0022849200000000, -0.0019865000000000 ] - [ 0.0011186600000000, 0.0019377400000000, 0.0028500200000000 ] - [ -0.0004562200000000, 0.0018612700000000, 0.0027311100000000 ] - [ 0.0013190500000000, -0.0059645600000000, 0.0175679500000000 ] - [ 0.0003502200000000, -0.0021914800000000, 0.0020850500000000 ] - [ -0.0012280700000000, -0.0020078800000000, -0.0015024600000000 ] - [ 0.0001478900000000, -0.0022661700000000, -0.0015586600000000 ] - [ -0.0104462000000000, 0.0026134400000000, -0.0054231300000000 ] - [ 0.0076326000000000, 0.0012777600000000, -0.0055939200000000 ] - [ 0.0021860800000000, 0.0022874800000000, -0.0060934800000000 ] - [ 0.0005297800000000, 0.0021683400000000, 0.0013899200000000 ] - [ 0.0006217200000000, -0.0008282700000000, 0.0013461100000000 ] - [ 0.0002258200000000, -0.0010142600000000, 0.0012829100000000 ] - [ -0.0003626100000000, -0.0012340600000000, -0.0022136800000000 ] - [ -0.0003523300000000, -0.0015712400000000, -0.0020965500000000 ]- atom: 51 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005001100000000, 0.0056235200000000, 0.0027560300000000 ] - [ 0.0006040300000000, 0.0054776900000000, 0.0022801000000000 ] - [ 0.0004727400000000, 0.0065543500000000, -0.0037199700000000 ] - [ -0.0019826200000000, 0.0068188300000000, -0.0035428800000000 ] - [ -0.0004308500000000, -0.0070036200000000, -0.0029309700000000 ] - [ -0.0005772800000000, -0.0061710400000000, -0.0026217100000000 ] - [ -0.0001810400000000, -0.0113628000000000, 0.0030700000000000 ] - [ 0.0012777700000000, -0.0088660100000000, 0.0027943600000000 ] - [ 0.0003609300000000, 0.0011058200000000, -0.0002191500000000 ] - [ 0.0000172900000000, 0.0014631900000000, -0.0006355300000000 ] - [ -0.0006627500000000, -0.0036199400000000, -0.0012483300000000 ] - [ 0.0009764000000000, -0.0012199100000000, -0.0007155700000000 ] - [ 0.0003571800000000, -0.0025310800000000, -0.0007173000000000 ] - [ -0.0002481500000000, -0.0028424100000000, -0.0002455000000000 ] - [ -0.0007099900000000, 0.0023284300000000, -0.0005041900000000 ] - [ 0.0004729500000000, -0.0015190400000000, 0.0016905800000000 ] - [ 0.0012380800000000, -0.0097194400000000, 0.0007497100000000 ] - [ 0.0001634600000000, -0.0013493500000000, 0.0001145500000000 ] - [ 0.0005649600000000, 0.0003040100000000, 0.0009684800000000 ] - [ -0.0002104000000000, 0.0002133600000000, 0.0005233500000000 ] - [ -0.0026305600000000, -0.0060022400000000, -0.0009404000000000 ] - [ -0.0007298200000000, 0.0008861100000000, -0.0001137000000000 ] - [ -0.0001767700000000, -0.0014375200000000, -0.0001539700000000 ] - [ -0.0000281800000000, -0.0013460900000000, -0.0001174200000000 ] - [ 0.0004866000000000, 0.0060411100000000, 0.0024137600000000 ] - [ 0.0005914000000000, 0.0059713800000000, 0.0023948800000000 ] - [ -0.0005259800000000, 0.0048527400000000, 0.0024272900000000 ] - [ -0.0004723500000000, 0.0057266900000000, -0.0020534000000000 ] - [ -0.0004025900000000, -0.0049196400000000, -0.0016218300000000 ] - [ -0.0005533800000000, -0.0050309400000000, -0.0016934400000000 ] - [ -0.0001565500000000, -0.0008577200000000, -0.0003965100000000 ] - [ 0.0005767000000000, -0.0050495800000000, 0.0019925800000000 ] - [ -0.0013271000000000, 0.0009995100000000, 0.0010775200000000 ] - [ 0.0002023600000000, 0.0009922900000000, -0.0000340900000000 ] - [ 0.0004040900000000, -0.0008120800000000, 0.0000368700000000 ] - [ -0.0024061100000000, -0.0002888800000000, 0.0018018600000000 ] - [ -0.0003080000000000, -0.0026601400000000, 0.0000948300000000 ] - [ 0.0010940600000000, -0.0026025200000000, 0.0013185700000000 ] - [ 0.0022815100000000, 0.0042905800000000, 0.0021161000000000 ] - [ -0.0000978100000000, 0.0030576300000000, -0.0000757200000000 ] - [ -0.0002357200000000, 0.0006375300000000, 0.0002729300000000 ] - [ 0.0000013000000000, 0.0004919700000000, 0.0003041400000000 ] - [ 0.0002532600000000, 0.0012406600000000, -0.0006418300000000 ] - [ 0.0001239900000000, 0.0012967300000000, -0.0000807800000000 ] - [ -0.0009905200000000, 0.0013652500000000, -0.0004907600000000 ] - [ 0.0026200400000000, 0.0016234700000000, -0.0011019300000000 ] - [ -0.0000078600000000, 0.0000944600000000, -0.0000147700000000 ] - [ -0.0000163500000000, -0.0003001600000000, -0.0001057500000000 ] - [ -0.0001007800000000, -0.0004682700000000, -0.0046920200000000 ] - [ -0.0003016700000000, -0.0001635000000000, -0.0009448200000000 ] - [ 0.0022039900000000, 0.0592635500000000, -0.0034565500000000 ] - [ 0.0008676900000000, 0.0030486500000000, 0.0023022600000000 ] - [ 0.0006841200000000, -0.0019777800000000, 0.0023304000000000 ] - [ 0.0008255100000000, -0.0019776300000000, 0.0023930600000000 ] - [ -0.0002641000000000, -0.0105340300000000, 0.0067518800000000 ] - [ -0.0008118700000000, -0.0020385700000000, -0.0023060500000000 ] - [ 0.0001993800000000, 0.0015476700000000, 0.0005793400000000 ] - [ 0.0002281300000000, 0.0010820900000000, 0.0007084800000000 ] - [ -0.0015852000000000, 0.0018318600000000, 0.0003317800000000 ] - [ 0.0009491900000000, 0.0017230600000000, 0.0004823500000000 ] - [ -0.0077930300000000, -0.0026222400000000, -0.0011466400000000 ] - [ 0.0061914500000000, -0.0016578000000000, -0.0003961500000000 ] - [ -0.0007096900000000, 0.0030089000000000, -0.0023543000000000 ] - [ -0.0008087800000000, 0.0028296600000000, -0.0023330200000000 ] - [ -0.0002109100000000, -0.0014651600000000, -0.0003898700000000 ] - [ -0.0001877300000000, -0.0012384000000000, -0.0003099700000000 ] - [ 0.0004428800000000, 0.0010466100000000, 0.0026055300000000 ] - [ 0.0010275700000000, 0.0010477500000000, 0.0023769700000000 ] - [ 0.0008300100000000, -0.0027385000000000, 0.0023968800000000 ] - [ 0.0007407300000000, -0.0025903000000000, 0.0025273300000000 ] - [ 0.0017669300000000, -0.0036140700000000, -0.0036378800000000 ] - [ -0.0028711500000000, -0.0033472900000000, -0.0037074000000000 ] - [ 0.0002009300000000, 0.0001727300000000, 0.0006734900000000 ] - [ 0.0002167100000000, 0.0001217200000000, 0.0007128800000000 ] - [ -0.0002215500000000, -0.0016294500000000, -0.0011286500000000 ] - [ -0.0001993800000000, 0.0001654300000000, -0.0008014800000000 ] - [ -0.0002963700000000, -0.0129642000000000, 0.0039330900000000 ] - [ 0.0000385600000000, -0.0012613100000000, 0.0006483500000000 ] - [ -0.0007078900000000, 0.0017522300000000, -0.0028374800000000 ] - [ -0.0008118600000000, 0.0019652800000000, -0.0025476100000000 ] - [ 0.0011282400000000, -0.0091091400000000, -0.0043303900000000 ] - [ -0.0006013000000000, 0.0012204200000000, -0.0018771300000000 ] - [ -0.0002807200000000, 0.0015700300000000, 0.0010059700000000 ] - [ 0.0013049300000000, 0.0016466200000000, 0.0011252500000000 ] - [ -0.0004832100000000, 0.0024090600000000, -0.0136865300000000 ] - [ 0.0004908100000000, -0.0013186600000000, 0.0017767400000000 ] - [ 0.0003860000000000, -0.0014998800000000, -0.0023603100000000 ] - [ -0.0009910800000000, -0.0012442100000000, -0.0023046200000000 ] - [ 0.0096255300000000, 0.0008197500000000, 0.0015430700000000 ] - [ -0.0085160600000000, 0.0021384000000000, 0.0017215000000000 ] - [ -0.0013411700000000, 0.0011621700000000, 0.0099834000000000 ] - [ 0.0003099300000000, 0.0013364100000000, 0.0024767300000000 ] - [ 0.0002165300000000, -0.0026842700000000, 0.0025228300000000 ] - [ 0.0006179800000000, -0.0024968100000000, 0.0025872000000000 ] - [ -0.0004799100000000, -0.0022764100000000, -0.0016451100000000 ] - [ -0.0004907600000000, -0.0019373000000000, -0.0017638400000000 ]- atom: 51 displacement: [ -0.0001976533926064, 0.0000000000000000, 0.0099980464660048 ] forces: - [ 0.0005475200000000, 0.0054859400000000, 0.0004601000000000 ] - [ 0.0005055700000000, 0.0055786200000000, 0.0016093500000000 ] - [ -0.0001041800000000, 0.0062064800000000, -0.0013396100000000 ] - [ -0.0013351200000000, 0.0068660600000000, -0.0015485700000000 ] - [ -0.0007605500000000, -0.0068427900000000, -0.0058799000000000 ] - [ -0.0005219600000000, -0.0060101200000000, -0.0032674900000000 ] - [ 0.0007407200000000, -0.0075835600000000, 0.0111411200000000 ] - [ 0.0006539800000000, -0.0077352000000000, 0.0088104300000000 ] - [ 0.0003039600000000, 0.0010514800000000, -0.0002493700000000 ] - [ -0.0001048800000000, 0.0012628400000000, -0.0007337800000000 ] - [ -0.0062817000000000, 0.0027577400000000, 0.0000307100000000 ] - [ 0.0016405600000000, -0.0009827800000000, -0.0007188000000000 ] - [ 0.0002923100000000, -0.0021585500000000, -0.0007528200000000 ] - [ -0.0004158100000000, -0.0025919500000000, -0.0003419200000000 ] - [ -0.0006749200000000, 0.0026311100000000, 0.0000129400000000 ] - [ 0.0038161600000000, 0.0040388100000000, 0.0048205400000000 ] - [ -0.0001341100000000, 0.0004304400000000, 0.0061428300000000 ] - [ 0.0003821900000000, -0.0011013700000000, 0.0004909700000000 ] - [ -0.0006821100000000, -0.0000100900000000, -0.0004598800000000 ] - [ 0.0003721100000000, 0.0002737400000000, -0.0003399300000000 ] - [ -0.0002957700000000, -0.0030770200000000, 0.0037230700000000 ] - [ 0.0003683900000000, 0.0004368800000000, 0.0002134200000000 ] - [ 0.0002557200000000, 0.0001755200000000, -0.0012777700000000 ] - [ -0.0004527100000000, -0.0001712500000000, -0.0015867300000000 ] - [ 0.0003052600000000, 0.0051188600000000, 0.0004055500000000 ] - [ 0.0004716800000000, 0.0050650300000000, 0.0005043500000000 ] - [ 0.0000952800000000, -0.0001732600000000, 0.0033261100000000 ] - [ -0.0004715600000000, 0.0055628400000000, -0.0013023300000000 ] - [ -0.0005873000000000, -0.0057264300000000, -0.0031613400000000 ] - [ -0.0005390100000000, -0.0057488400000000, -0.0031381900000000 ] - [ 0.0006932400000000, -0.0062288000000000, 0.0051493200000000 ] - [ 0.0005802200000000, -0.0057797500000000, 0.0029862600000000 ] - [ 0.0043208400000000, 0.0005476100000000, -0.0039236300000000 ] - [ -0.0005466400000000, 0.0009392500000000, 0.0000503600000000 ] - [ -0.0003468400000000, -0.0011947100000000, 0.0001585800000000 ] - [ 0.0011373600000000, -0.0012205700000000, -0.0005642500000000 ] - [ 0.0005091800000000, -0.0028282400000000, 0.0000454400000000 ] - [ -0.0034669000000000, -0.0037009900000000, -0.0036525200000000 ] - [ -0.0007069300000000, 0.0023598200000000, -0.0004020900000000 ] - [ 0.0001750400000000, 0.0026949900000000, 0.0001622300000000 ] - [ 0.0005925900000000, -0.0011516900000000, 0.0002650500000000 ] - [ -0.0001579900000000, -0.0008005900000000, 0.0003484200000000 ] - [ 0.0003728000000000, 0.0036460400000000, -0.0015029000000000 ] - [ -0.0000646800000000, 0.0009146000000000, -0.0002856000000000 ] - [ -0.0001355900000000, 0.0015054300000000, 0.0008493400000000 ] - [ -0.0000860500000000, 0.0022931700000000, 0.0013058500000000 ] - [ -0.0000260800000000, -0.0006879800000000, -0.0008325800000000 ] - [ -0.0001603000000000, -0.0006687500000000, -0.0003782900000000 ] - [ -0.0002434100000000, 0.0024793900000000, 0.0042456000000000 ] - [ -0.0002074400000000, -0.0004989100000000, -0.0004635300000000 ] - [ 0.0030444400000000, 0.0080853900000000, -0.0741913600000000 ] - [ 0.0006993400000000, 0.0025101300000000, 0.0016569400000000 ] - [ 0.0006882400000000, -0.0024216000000000, 0.0033338500000000 ] - [ 0.0008563400000000, -0.0024808900000000, 0.0033374500000000 ] - [ -0.0007424500000000, -0.0115172000000000, -0.0017215100000000 ] - [ -0.0006446500000000, -0.0025072300000000, -0.0030110200000000 ] - [ 0.0002353900000000, 0.0003708300000000, 0.0040223000000000 ] - [ 0.0002764000000000, 0.0005914200000000, 0.0013361600000000 ] - [ -0.0049613800000000, -0.0003028600000000, 0.0008403800000000 ] - [ 0.0051573700000000, -0.0003780800000000, 0.0009730300000000 ] - [ 0.0032165200000000, 0.0009156500000000, -0.0013697000000000 ] - [ -0.0023307400000000, 0.0009669700000000, -0.0012563800000000 ] - [ 0.0000516600000000, 0.0024534800000000, -0.0005880100000000 ] - [ -0.0015427600000000, 0.0024750500000000, -0.0004430300000000 ] - [ 0.0004998900000000, -0.0011501000000000, 0.0001553500000000 ] - [ -0.0009400700000000, -0.0012933300000000, 0.0000097300000000 ] - [ 0.0008145600000000, 0.0024411900000000, 0.0016799000000000 ] - [ 0.0006747800000000, 0.0022009100000000, 0.0016778500000000 ] - [ 0.0008094600000000, -0.0024172200000000, 0.0045406700000000 ] - [ 0.0007869100000000, -0.0022839300000000, 0.0031515900000000 ] - [ -0.0032642000000000, -0.0011138100000000, -0.0028137700000000 ] - [ 0.0015429900000000, -0.0011380000000000, -0.0030743000000000 ] - [ 0.0000484900000000, 0.0009406900000000, 0.0013111000000000 ] - [ 0.0004870700000000, 0.0009712600000000, 0.0013641100000000 ] - [ -0.0002663300000000, 0.0023726000000000, -0.0007045600000000 ] - [ -0.0002215200000000, 0.0008418900000000, -0.0009452300000000 ] - [ 0.0001004200000000, -0.0026840300000000, -0.0032083700000000 ] - [ 0.0001383500000000, -0.0008365800000000, 0.0002303100000000 ] - [ -0.0007181900000000, 0.0019747500000000, -0.0016633100000000 ] - [ -0.0007172400000000, 0.0022654600000000, -0.0020996700000000 ] - [ -0.0012798200000000, 0.0051138900000000, -0.0018581500000000 ] - [ -0.0003665800000000, 0.0020632500000000, -0.0022863400000000 ] - [ 0.0007885000000000, 0.0022742800000000, 0.0021447500000000 ] - [ 0.0000643600000000, 0.0021111700000000, 0.0023356500000000 ] - [ -0.0002227600000000, 0.0140699400000000, 0.0327926900000000 ] - [ 0.0003653800000000, -0.0015400600000000, 0.0015420300000000 ] - [ -0.0023216100000000, -0.0019385400000000, 0.0000492300000000 ] - [ 0.0009422100000000, -0.0021645600000000, -0.0001150000000000 ] - [ 0.0105905600000000, -0.0009457900000000, -0.0060172800000000 ] - [ -0.0111150300000000, -0.0024205800000000, -0.0050246800000000 ] - [ -0.0008266200000000, -0.0068590300000000, 0.0202368000000000 ] - [ 0.0000785700000000, 0.0016062600000000, 0.0026846300000000 ] - [ 0.0000404400000000, -0.0016214200000000, 0.0020273400000000 ] - [ 0.0006504400000000, -0.0019532100000000, 0.0022196700000000 ] - [ -0.0004478300000000, -0.0015525600000000, -0.0009637600000000 ] - [ -0.0003414400000000, -0.0017443200000000, -0.0014521500000000 ]- atom: 51 displacement: [ 0.0001976533926064, 0.0000000000000000, -0.0099980464660048 ] forces: - [ 0.0005385800000000, 0.0059044100000000, 0.0040721700000000 ] - [ 0.0005808800000000, 0.0058082500000000, 0.0029162800000000 ] - [ -0.0009820100000000, 0.0051811500000000, -0.0031786200000000 ] - [ 0.0002468200000000, 0.0045263400000000, -0.0029711700000000 ] - [ -0.0003269800000000, -0.0045452900000000, 0.0013527500000000 ] - [ -0.0005647200000000, -0.0053775700000000, -0.0012682300000000 ] - [ 0.0002813500000000, -0.0037730500000000, -0.0066144600000000 ] - [ 0.0004468700000000, -0.0036457600000000, -0.0042761400000000 ] - [ -0.0003040100000000, 0.0010945600000000, 0.0002498700000000 ] - [ 0.0001016600000000, 0.0008859400000000, 0.0007329100000000 ] - [ 0.0062241800000000, -0.0048104500000000, -0.0002711700000000 ] - [ -0.0016408900000000, -0.0011643000000000, 0.0007216800000000 ] - [ -0.0002869700000000, -0.0032873600000000, 0.0007509100000000 ] - [ 0.0004134400000000, -0.0028571000000000, 0.0003403800000000 ] - [ 0.0006663400000000, 0.0028193100000000, -0.0000213700000000 ] - [ -0.0036043500000000, 0.0015242200000000, -0.0051887100000000 ] - [ 0.0003537100000000, -0.0019182700000000, -0.0051838400000000 ] - [ -0.0002721900000000, -0.0003130300000000, -0.0002831800000000 ] - [ 0.0007935300000000, 0.0014312400000000, 0.0006554400000000 ] - [ -0.0002674400000000, 0.0011419500000000, 0.0005396900000000 ] - [ 0.0001868400000000, 0.0043638100000000, -0.0039942700000000 ] - [ -0.0004730500000000, 0.0009707400000000, -0.0004144100000000 ] - [ -0.0003584700000000, -0.0015782100000000, 0.0010676300000000 ] - [ 0.0003464700000000, -0.0012338400000000, 0.0013779100000000 ] - [ 0.0007826200000000, 0.0062617300000000, 0.0041106700000000 ] - [ 0.0006128500000000, 0.0063164100000000, 0.0040135000000000 ] - [ -0.0011685000000000, 0.0116540000000000, -0.0077246900000000 ] - [ -0.0006170600000000, 0.0058215600000000, -0.0032188000000000 ] - [ -0.0004988000000000, -0.0056605200000000, -0.0013762000000000 ] - [ -0.0005486100000000, -0.0056402800000000, -0.0013991600000000 ] - [ 0.0003975600000000, -0.0051761600000000, -0.0005738500000000 ] - [ 0.0005060200000000, -0.0056080500000000, 0.0015479400000000 ] - [ -0.0042837900000000, 0.0015955500000000, 0.0038854100000000 ] - [ 0.0005412700000000, 0.0012053500000000, -0.0000491300000000 ] - [ 0.0003437900000000, -0.0009527800000000, -0.0001599100000000 ] - [ -0.0011159800000000, -0.0009256700000000, 0.0005466400000000 ] - [ -0.0005047800000000, -0.0026247300000000, -0.0000422700000000 ] - [ 0.0034292300000000, -0.0017547800000000, 0.0036185400000000 ] - [ 0.0006879900000000, 0.0030836200000000, 0.0003838300000000 ] - [ -0.0001742700000000, 0.0027547700000000, -0.0001621600000000 ] - [ -0.0004857700000000, -0.0002597000000000, -0.0000588800000000 ] - [ 0.0002638600000000, -0.0006118600000000, -0.0001429200000000 ] - [ -0.0002703700000000, -0.0022458100000000, 0.0017040100000000 ] - [ 0.0001692500000000, 0.0004988900000000, 0.0004851900000000 ] - [ 0.0000305200000000, -0.0000876700000000, -0.0010494400000000 ] - [ -0.0000152200000000, -0.0008875200000000, -0.0015104600000000 ] - [ -0.0000792600000000, -0.0007236800000000, 0.0006263700000000 ] - [ 0.0000532000000000, -0.0007435200000000, 0.0001733500000000 ] - [ -0.0002041100000000, -0.0038777400000000, -0.0057448900000000 ] - [ -0.0002389700000000, -0.0008590800000000, -0.0010001500000000 ] - [ -0.0017903100000000, -0.0040091800000000, 0.0786827700000000 ] - [ 0.0008235900000000, 0.0021178500000000, 0.0033287700000000 ] - [ 0.0008282200000000, -0.0022099600000000, 0.0016650400000000 ] - [ 0.0006628300000000, -0.0021505200000000, 0.0016619800000000 ] - [ -0.0007752800000000, 0.0068602900000000, -0.0033447100000000 ] - [ -0.0008714600000000, -0.0021238900000000, -0.0019885400000000 ] - [ 0.0002123000000000, 0.0009823300000000, -0.0025358600000000 ] - [ 0.0001705500000000, 0.0007655700000000, 0.0001345800000000 ] - [ 0.0044671800000000, 0.0016491000000000, -0.0023049400000000 ] - [ -0.0055621900000000, 0.0017209800000000, -0.0024271300000000 ] - [ -0.0027186100000000, -0.0022451900000000, 0.0028622900000000 ] - [ 0.0027495100000000, -0.0023157500000000, 0.0027368400000000 ] - [ -0.0015734400000000, 0.0021776800000000, -0.0044007000000000 ] - [ 0.0000317300000000, 0.0021545800000000, -0.0045480400000000 ] - [ -0.0009477000000000, -0.0002105800000000, -0.0016155500000000 ] - [ 0.0004949200000000, -0.0000669900000000, -0.0014716600000000 ] - [ 0.0007070000000000, 0.0021910000000000, 0.0033087600000000 ] - [ 0.0008380500000000, 0.0024302700000000, 0.0033120900000000 ] - [ 0.0007084500000000, -0.0022105800000000, 0.0004622800000000 ] - [ 0.0007307100000000, -0.0023440900000000, 0.0018469800000000 ] - [ 0.0017326300000000, -0.0035071500000000, -0.0021913100000000 ] - [ -0.0030498500000000, -0.0034819200000000, -0.0019276400000000 ] - [ 0.0003962700000000, 0.0004214500000000, 0.0001586400000000 ] - [ -0.0000372500000000, 0.0003915200000000, 0.0001061700000000 ] - [ -0.0001819900000000, -0.0009988100000000, -0.0007664100000000 ] - [ -0.0002248200000000, 0.0005184100000000, -0.0005238000000000 ] - [ 0.0003419400000000, 0.0012993200000000, 0.0046814200000000 ] - [ 0.0003104200000000, -0.0005214900000000, 0.0012339200000000 ] - [ -0.0007990700000000, 0.0026551200000000, -0.0033229900000000 ] - [ -0.0007992800000000, 0.0023638800000000, -0.0028915100000000 ] - [ 0.0004247500000000, -0.0015482300000000, -0.0020046100000000 ] - [ -0.0004740600000000, 0.0014459700000000, -0.0015780200000000 ] - [ 0.0000603900000000, 0.0012281900000000, 0.0017300900000000 ] - [ 0.0007699600000000, 0.0013935300000000, 0.0015357600000000 ] - [ 0.0010748200000000, -0.0173012500000000, -0.0283808800000000 ] - [ 0.0004773500000000, -0.0019641200000000, 0.0023164200000000 ] - [ 0.0014617700000000, -0.0015689000000000, -0.0038983300000000 ] - [ -0.0017763800000000, -0.0013501300000000, -0.0037362200000000 ] - [ -0.0114344000000000, 0.0044417800000000, 0.0022257500000000 ] - [ 0.0102758100000000, 0.0059442800000000, 0.0011846600000000 ] - [ 0.0016867600000000, 0.0105386100000000, -0.0166631800000000 ] - [ 0.0007677100000000, 0.0018979500000000, 0.0011850400000000 ] - [ 0.0007987400000000, -0.0018861400000000, 0.0018316800000000 ] - [ 0.0001934400000000, -0.0015546800000000, 0.0016418000000000 ] - [ -0.0003944800000000, -0.0019574600000000, -0.0028973300000000 ] - [ -0.0004994600000000, -0.0017626900000000, -0.0024090300000000 ]- atom: 81 displacement: [ 0.0099999559650255, 0.0000000000000000, -0.0000296765488421 ] forces: - [ 0.0017499800000000, 0.0053693300000000, 0.0024432500000000 ] - [ -0.0007803900000000, 0.0057483100000000, 0.0022117600000000 ] - [ -0.0015577700000000, 0.0060143100000000, -0.0003024700000000 ] - [ -0.0013781300000000, 0.0051583900000000, -0.0046722800000000 ] - [ -0.0004141500000000, -0.0059262200000000, -0.0021583900000000 ] - [ -0.0010166900000000, -0.0058722800000000, -0.0024230300000000 ] - [ 0.0004689400000000, -0.0051633400000000, 0.0025814000000000 ] - [ 0.0007941400000000, -0.0067246000000000, 0.0019340800000000 ] - [ -0.0013064600000000, 0.0010284900000000, 0.0004265900000000 ] - [ 0.0012658100000000, 0.0008719200000000, -0.0000893600000000 ] - [ 0.0012306800000000, -0.0009597800000000, -0.0004423300000000 ] - [ -0.0010281900000000, -0.0010758000000000, 0.0001706100000000 ] - [ 0.0008477100000000, -0.0027604300000000, 0.0004758100000000 ] - [ -0.0010865300000000, -0.0027701300000000, -0.0003853600000000 ] - [ -0.0009092000000000, 0.0026763200000000, -0.0002855100000000 ] - [ 0.0010334800000000, 0.0031878900000000, -0.0000077000000000 ] - [ 0.0004500300000000, -0.0008088900000000, 0.0005386400000000 ] - [ -0.0003109000000000, -0.0006244100000000, 0.0001045900000000 ] - [ -0.0009224400000000, 0.0052523000000000, -0.0019919200000000 ] - [ -0.0034129900000000, -0.0059673000000000, 0.0032632900000000 ] - [ 0.0411596100000000, -0.0271171300000000, -0.0087965900000000 ] - [ -0.0007739300000000, 0.0010786500000000, -0.0001699500000000 ] - [ -0.0002991600000000, -0.0004012500000000, -0.0002974100000000 ] - [ 0.0001789200000000, -0.0011653000000000, 0.0001800000000000 ] - [ 0.0006614400000000, 0.0051800200000000, 0.0014546600000000 ] - [ 0.0004209100000000, 0.0061946200000000, 0.0030107200000000 ] - [ -0.0002927000000000, 0.0061806600000000, -0.0017997500000000 ] - [ -0.0008696600000000, 0.0057116100000000, -0.0022574500000000 ] - [ -0.0027879200000000, -0.0103018200000000, -0.0084832400000000 ] - [ -0.0011461900000000, -0.0004617600000000, 0.0056938300000000 ] - [ 0.0385074600000000, -0.0184343700000000, 0.0173358500000000 ] - [ -0.0014522500000000, -0.0054692600000000, 0.0022076400000000 ] - [ 0.0006130800000000, 0.0010141900000000, -0.0001462400000000 ] - [ -0.0006710900000000, 0.0011222000000000, 0.0002474000000000 ] - [ -0.0106758900000000, -0.0006737800000000, 0.0048307500000000 ] - [ 0.1242002700000000, -0.0094785200000000, -0.0648959400000000 ] - [ -0.0005514800000000, -0.0027527800000000, -0.0002073400000000 ] - [ 0.0006598000000000, -0.0025653600000000, 0.0003649000000000 ] - [ 0.0973091500000000, 0.0494375000000000, 0.0507478200000000 ] - [ -0.0104590600000000, 0.0038773000000000, -0.0049556200000000 ] - [ 0.0007272700000000, -0.0010749000000000, 0.0012773900000000 ] - [ -0.0004703900000000, -0.0003188200000000, -0.0007458000000000 ] - [ 0.0015170600000000, 0.0010344700000000, 0.0001800600000000 ] - [ -0.0011198600000000, 0.0004699400000000, 0.0001071800000000 ] - [ -0.0006119400000000, -0.0012037300000000, 0.0001110500000000 ] - [ 0.0002032000000000, 0.0022958100000000, -0.0005322500000000 ] - [ 0.0006745800000000, -0.0006143500000000, 0.0000334400000000 ] - [ -0.0011186300000000, -0.0008355000000000, 0.0001198500000000 ] - [ -0.0065152000000000, 0.0001927300000000, -0.0005744100000000 ] - [ 0.0024762400000000, -0.0006197000000000, -0.0004845500000000 ] - [ -0.0000223000000000, 0.0007660700000000, 0.0016174000000000 ] - [ 0.0011929200000000, 0.0024957200000000, 0.0025605100000000 ] - [ 0.0008400500000000, -0.0028849800000000, 0.0038469900000000 ] - [ 0.0006159900000000, -0.0015035500000000, 0.0005923900000000 ] - [ -0.0047167800000000, -0.0014845600000000, -0.0033757600000000 ] - [ -0.0000839100000000, -0.0023831800000000, -0.0025365900000000 ] - [ -0.0003918600000000, 0.0007157500000000, 0.0006879700000000 ] - [ 0.0008265700000000, 0.0007456900000000, 0.0006938000000000 ] - [ -0.0000826700000000, 0.0004645100000000, -0.0010187000000000 ] - [ -0.0003869500000000, 0.0009561400000000, -0.0006137700000000 ] - [ 0.0102237300000000, -0.0102799300000000, -0.0010919900000000 ] - [ 0.0058939400000000, 0.0074511100000000, 0.0036191400000000 ] - [ -0.0007179600000000, 0.0016264000000000, -0.0021336700000000 ] - [ -0.0008253000000000, 0.0032014200000000, -0.0028528800000000 ] - [ 0.0012858900000000, 0.0018473800000000, 0.0000187500000000 ] - [ 0.0006536400000000, -0.0034195800000000, -0.0011681700000000 ] - [ 0.0149740200000000, 0.0103451700000000, -0.0078387900000000 ] - [ 0.0179319400000000, -0.0077949600000000, 0.0139560900000000 ] - [ 0.0001618200000000, -0.0023758200000000, 0.0024523600000000 ] - [ 0.0012800300000000, -0.0023855100000000, 0.0025842300000000 ] - [ -0.0008874500000000, -0.0021107400000000, -0.0028783900000000 ] - [ -0.0008274300000000, -0.0025073700000000, -0.0022725600000000 ] - [ 0.0001195400000000, 0.0011601900000000, 0.0018150600000000 ] - [ 0.0003235500000000, -0.0000109800000000, -0.0006585300000000 ] - [ -0.0012307700000000, 0.0003400100000000, -0.0001876500000000 ] - [ 0.0005127000000000, 0.0007127900000000, -0.0009570600000000 ] - [ -0.0039370900000000, -0.0008316800000000, 0.0006355400000000 ] - [ 0.0014786000000000, -0.0007613800000000, 0.0008791600000000 ] - [ -0.0087073200000000, 0.0005292900000000, -0.0039684700000000 ] - [ 0.0021987200000000, 0.0022035700000000, -0.0027868800000000 ] - [ -0.3661550200000000, 0.0133374800000000, 0.0084569500000000 ] - [ 0.0080602900000000, 0.0027800400000000, -0.0015457200000000 ] - [ 0.0248703500000000, -0.0024563300000000, 0.0159128400000000 ] - [ 0.0315279100000000, 0.0014693500000000, -0.0169094700000000 ] - [ -0.0002105100000000, -0.0017987000000000, 0.0017559600000000 ] - [ 0.0009591800000000, -0.0017553300000000, 0.0018975300000000 ] - [ -0.0004024900000000, -0.0016748900000000, -0.0015627400000000 ] - [ -0.0004125600000000, -0.0017925000000000, -0.0023648000000000 ] - [ -0.0004223900000000, 0.0025096000000000, -0.0015361500000000 ] - [ -0.0004364600000000, 0.0011708300000000, -0.0025997300000000 ] - [ -0.0003904500000000, 0.0013551400000000, 0.0021884300000000 ] - [ 0.0012198000000000, 0.0019949800000000, 0.0019408900000000 ] - [ 0.0006628400000000, -0.0016328500000000, 0.0009178000000000 ] - [ 0.0007939500000000, -0.0019522400000000, 0.0030044100000000 ] - [ -0.0014146000000000, -0.0017736100000000, -0.0021713300000000 ] - [ 0.0008437200000000, -0.0015634100000000, -0.0019520700000000 ]- atom: 81 displacement: [ -0.0099999559650255, 0.0000000000000000, 0.0000296765488421 ] forces: - [ -0.0006620100000000, 0.0060064200000000, 0.0020912600000000 ] - [ 0.0018649600000000, 0.0056408200000000, 0.0023221600000000 ] - [ 0.0004626000000000, 0.0053644300000000, -0.0042363500000000 ] - [ 0.0003018200000000, 0.0062223900000000, 0.0001165900000000 ] - [ -0.0006767700000000, -0.0054663400000000, -0.0023710300000000 ] - [ -0.0000694900000000, -0.0055193700000000, -0.0021049200000000 ] - [ 0.0005988200000000, -0.0062259400000000, 0.0019403400000000 ] - [ 0.0003020000000000, -0.0046788200000000, 0.0025909800000000 ] - [ 0.0013023500000000, 0.0011189200000000, -0.0004237000000000 ] - [ -0.0012546600000000, 0.0012737200000000, 0.0000996400000000 ] - [ -0.0012463200000000, -0.0011877500000000, 0.0004270800000000 ] - [ 0.0010323100000000, -0.0010704700000000, -0.0001751200000000 ] - [ -0.0008569700000000, -0.0026956600000000, -0.0004641900000000 ] - [ 0.0010856400000000, -0.0026818300000000, 0.0003856600000000 ] - [ 0.0009043900000000, 0.0027746900000000, 0.0002799700000000 ] - [ -0.0010222100000000, 0.0022698300000000, -0.0000022400000000 ] - [ -0.0003363600000000, -0.0005947900000000, -0.0003231400000000 ] - [ 0.0004152800000000, -0.0007882500000000, 0.0000984500000000 ] - [ 0.0010564200000000, -0.0039038900000000, 0.0022129200000000 ] - [ 0.0035019500000000, 0.0073664200000000, -0.0030484200000000 ] - [ -0.0411175000000000, 0.0288297900000000, 0.0081730100000000 ] - [ 0.0006621900000000, 0.0003211700000000, -0.0000384300000000 ] - [ 0.0001905100000000, -0.0010162600000000, 0.0000986300000000 ] - [ -0.0002824100000000, -0.0002514400000000, -0.0003800100000000 ] - [ 0.0004239300000000, 0.0062066700000000, 0.0030766500000000 ] - [ 0.0006661400000000, 0.0051970100000000, 0.0015230900000000 ] - [ -0.0008015500000000, 0.0051894200000000, -0.0026910000000000 ] - [ -0.0002158700000000, 0.0056753400000000, -0.0022714300000000 ] - [ 0.0016795300000000, -0.0010662500000000, 0.0039355900000000 ] - [ 0.0000876200000000, -0.0108719900000000, -0.0101744700000000 ] - [ -0.0373921900000000, 0.0067154300000000, -0.0131412000000000 ] - [ 0.0025453200000000, -0.0059176200000000, 0.0023138100000000 ] - [ -0.0006308300000000, 0.0011305700000000, 0.0001575500000000 ] - [ 0.0006732300000000, 0.0010242700000000, -0.0002468800000000 ] - [ 0.0107076100000000, -0.0014962600000000, -0.0048103400000000 ] - [ -0.1190550500000000, 0.0068235500000000, 0.0606451900000000 ] - [ 0.0005483400000000, -0.0026981500000000, 0.0002074700000000 ] - [ -0.0006434800000000, -0.0028853500000000, -0.0003531100000000 ] - [ -0.1004673200000000, -0.0461867300000000, -0.0540246200000000 ] - [ 0.0104495200000000, 0.0015746800000000, 0.0049802800000000 ] - [ -0.0006432900000000, -0.0003246700000000, -0.0010877000000000 ] - [ 0.0005866600000000, -0.0010800300000000, 0.0009362300000000 ] - [ -0.0014054700000000, 0.0003982100000000, 0.0000061800000000 ] - [ 0.0012229900000000, 0.0009443600000000, 0.0000956100000000 ] - [ 0.0004997300000000, 0.0026377900000000, -0.0003110900000000 ] - [ -0.0002847900000000, -0.0008778300000000, 0.0003217400000000 ] - [ -0.0007770200000000, -0.0007886000000000, -0.0001955600000000 ] - [ 0.0010093100000000, -0.0005740700000000, -0.0003198200000000 ] - [ 0.0060701600000000, -0.0015259800000000, -0.0008669000000000 ] - [ -0.0029280100000000, -0.0007336300000000, -0.0009842200000000 ] - [ 0.0015535000000000, 0.0038720500000000, 0.0033535500000000 ] - [ 0.0003267500000000, 0.0021349900000000, 0.0024338300000000 ] - [ 0.0006785800000000, -0.0017482800000000, 0.0011354800000000 ] - [ 0.0008989600000000, -0.0031197300000000, 0.0043933100000000 ] - [ 0.0031955900000000, -0.0031937400000000, -0.0017402600000000 ] - [ -0.0014321900000000, -0.0022418800000000, -0.0024533000000000 ] - [ 0.0008388600000000, 0.0006452700000000, 0.0007710300000000 ] - [ -0.0003797500000000, 0.0006164700000000, 0.0007691300000000 ] - [ -0.0003578900000000, 0.0008962400000000, -0.0004482000000000 ] - [ -0.0000705000000000, 0.0004062900000000, -0.0008509900000000 ] - [ -0.0098604600000000, 0.0090890500000000, 0.0026048600000000 ] - [ -0.0053505200000000, -0.0086839900000000, -0.0021140900000000 ] - [ -0.0007970100000000, 0.0030202700000000, -0.0028619600000000 ] - [ -0.0006952700000000, 0.0014352300000000, -0.0021423700000000 ] - [ -0.0017266500000000, -0.0032092000000000, -0.0014906800000000 ] - [ -0.0010979200000000, 0.0020402700000000, -0.0002942600000000 ] - [ -0.0136413300000000, -0.0058258200000000, 0.0129718600000000 ] - [ -0.0161940700000000, 0.0122569900000000, -0.0087727700000000 ] - [ 0.0013541900000000, -0.0022565600000000, 0.0025348600000000 ] - [ 0.0002380700000000, -0.0022459200000000, 0.0024080900000000 ] - [ -0.0006185200000000, -0.0025191900000000, -0.0021139200000000 ] - [ -0.0007044100000000, -0.0021187300000000, -0.0027251600000000 ] - [ 0.0003287900000000, 0.0001969200000000, -0.0003493800000000 ] - [ 0.0001212700000000, 0.0013626900000000, 0.0021108300000000 ] - [ 0.0007966900000000, 0.0010145100000000, -0.0013281500000000 ] - [ -0.0009589400000000, 0.0006417400000000, -0.0005067100000000 ] - [ 0.0043809000000000, -0.0005098900000000, 0.0008750000000000 ] - [ -0.0010335500000000, -0.0006042400000000, 0.0005884800000000 ] - [ 0.0071539200000000, 0.0041039000000000, -0.0010316600000000 ] - [ -0.0037085100000000, 0.0024259600000000, -0.0022098300000000 ] - [ 0.3630951400000000, -0.0070787400000000, -0.0039487300000000 ] - [ -0.0089142800000000, 0.0007390300000000, -0.0023252200000000 ] - [ -0.0241621100000000, 0.0059798200000000, -0.0122141500000000 ] - [ -0.0305440800000000, 0.0019996800000000, 0.0205110900000000 ] - [ 0.0010509800000000, -0.0017001700000000, 0.0020863300000000 ] - [ -0.0001167400000000, -0.0017512300000000, 0.0019663600000000 ] - [ -0.0004317200000000, -0.0018308600000000, -0.0023067500000000 ] - [ -0.0004368800000000, -0.0017132300000000, -0.0015065700000000 ] - [ -0.0004080200000000, 0.0009902100000000, -0.0023274200000000 ] - [ -0.0004159400000000, 0.0023402800000000, -0.0012679900000000 ] - [ 0.0012271500000000, 0.0021551700000000, 0.0017017300000000 ] - [ -0.0003779700000000, 0.0015118600000000, 0.0019267400000000 ] - [ 0.0001847300000000, -0.0018792800000000, 0.0029468100000000 ] - [ 0.0000415600000000, -0.0015621200000000, 0.0008640800000000 ] - [ 0.0005712600000000, -0.0017357800000000, -0.0016999900000000 ] - [ -0.0016833600000000, -0.0019442300000000, -0.0019131200000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004476000000000, 0.0078650500000000, 0.0041472300000000 ] - [ 0.0004756400000000, 0.0059464900000000, 0.0021018200000000 ] - [ 0.0011685400000000, 0.0085814300000000, -0.0057029200000000 ] - [ -0.0012293000000000, 0.0083908300000000, -0.0033899100000000 ] - [ -0.0003866900000000, -0.0082253200000000, -0.0023180300000000 ] - [ -0.0005702400000000, -0.0055725300000000, -0.0021496900000000 ] - [ 0.0016284200000000, -0.0084157600000000, 0.0025137000000000 ] - [ 0.0000092300000000, -0.0068029200000000, 0.0024788200000000 ] - [ 0.0006173700000000, 0.0013254400000000, -0.0004472700000000 ] - [ -0.0007153900000000, 0.0019893000000000, -0.0004277100000000 ] - [ -0.0001937500000000, -0.0027673100000000, 0.0003399800000000 ] - [ -0.0000528800000000, -0.0012753800000000, 0.0000022000000000 ] - [ 0.0007668300000000, -0.0022210900000000, -0.0008689800000000 ] - [ -0.0000608500000000, -0.0027081400000000, -0.0000540300000000 ] - [ 0.0005411900000000, 0.0020217100000000, 0.0005033000000000 ] - [ -0.0013109200000000, 0.0006935400000000, 0.0004827900000000 ] - [ 0.0000828400000000, -0.0015529200000000, -0.0019233700000000 ] - [ 0.0002615600000000, -0.0009487900000000, -0.0001911300000000 ] - [ 0.0030303600000000, 0.0063422200000000, 0.0012208500000000 ] - [ 0.0008038600000000, 0.0013034900000000, -0.0004158700000000 ] - [ -0.0279085100000000, 0.1866593800000000, 0.0444180000000000 ] - [ -0.0006202200000000, 0.0035339100000000, 0.0002710900000000 ] - [ -0.0000133300000000, -0.0008430700000000, -0.0000447800000000 ] - [ -0.0001967200000000, -0.0008704000000000, 0.0000057500000000 ] - [ 0.0006265600000000, 0.0052517100000000, 0.0022139700000000 ] - [ 0.0005372300000000, 0.0055121500000000, 0.0022821700000000 ] - [ -0.0007222700000000, 0.0029068600000000, -0.0013047600000000 ] - [ -0.0004982500000000, 0.0052729500000000, -0.0022328300000000 ] - [ -0.0005809700000000, -0.0090349300000000, -0.0051661800000000 ] - [ -0.0013771700000000, -0.0062122500000000, -0.0033540500000000 ] - [ -0.0105850700000000, 0.0890692900000000, -0.0737352200000000 ] - [ 0.0001110100000000, -0.0052524500000000, 0.0024580200000000 ] - [ -0.0001039600000000, 0.0007731100000000, -0.0000086900000000 ] - [ 0.0000582400000000, 0.0009940300000000, -0.0000394800000000 ] - [ -0.0034736400000000, -0.0003243600000000, 0.0024353300000000 ] - [ -0.0064082400000000, 0.0303412900000000, 0.0023495100000000 ] - [ -0.0000733100000000, -0.0028719200000000, -0.0000571900000000 ] - [ 0.0001361300000000, -0.0031753100000000, 0.0000698900000000 ] - [ 0.0345954600000000, 0.0555559700000000, 0.0238746300000000 ] - [ 0.0002649100000000, 0.0030486300000000, 0.0003002700000000 ] - [ -0.0016299000000000, 0.0006993600000000, 0.0021269500000000 ] - [ 0.0007257500000000, 0.0001166100000000, 0.0013929200000000 ] - [ 0.0001157900000000, -0.0020395200000000, -0.0004747800000000 ] - [ -0.0001208700000000, 0.0000163700000000, 0.0002320600000000 ] - [ -0.0003203100000000, -0.0017923700000000, -0.0005620300000000 ] - [ 0.0015414100000000, -0.0022516300000000, -0.0006973800000000 ] - [ 0.0001599100000000, 0.0004425800000000, -0.0004943400000000 ] - [ -0.0000468100000000, -0.0005125100000000, -0.0002675300000000 ] - [ -0.0002509800000000, 0.0069858200000000, -0.0185918500000000 ] - [ -0.0004381700000000, -0.0013041900000000, -0.0010708100000000 ] - [ 0.0018152600000000, 0.0131583600000000, 0.0058761900000000 ] - [ 0.0002485200000000, 0.0028456300000000, 0.0027954400000000 ] - [ 0.0005682400000000, -0.0028263600000000, 0.0029045900000000 ] - [ 0.0010478400000000, -0.0025743200000000, 0.0026933400000000 ] - [ 0.0002669500000000, -0.0065500100000000, 0.0132774600000000 ] - [ -0.0011877100000000, -0.0027539200000000, -0.0022945900000000 ] - [ 0.0002176500000000, 0.0008336400000000, 0.0002588800000000 ] - [ 0.0002173700000000, 0.0006125200000000, 0.0007515100000000 ] - [ -0.0007656200000000, 0.0011265900000000, 0.0005226000000000 ] - [ 0.0002346300000000, 0.0008485300000000, -0.0000962300000000 ] - [ -0.0131159200000000, 0.0028403600000000, 0.0009437600000000 ] - [ 0.0100555900000000, 0.0013707500000000, 0.0007541000000000 ] - [ -0.0012552300000000, 0.0024951400000000, -0.0030302200000000 ] - [ -0.0002645700000000, 0.0024191900000000, -0.0028478800000000 ] - [ 0.0003775200000000, 0.0008114500000000, -0.0007872800000000 ] - [ -0.0003250000000000, -0.0002290100000000, -0.0007757700000000 ] - [ 0.0093753600000000, 0.0019006200000000, -0.0015189800000000 ] - [ -0.0110343400000000, 0.0032394000000000, -0.0004342800000000 ] - [ 0.0007518500000000, -0.0017882300000000, 0.0022913500000000 ] - [ 0.0007998000000000, -0.0021297800000000, 0.0024892400000000 ] - [ -0.0004569900000000, -0.0013814900000000, -0.0023569100000000 ] - [ -0.0010573600000000, -0.0015703600000000, -0.0026996400000000 ] - [ 0.0002625100000000, 0.0007918000000000, 0.0012405000000000 ] - [ 0.0001181700000000, 0.0006866400000000, 0.0008712100000000 ] - [ -0.0000485800000000, 0.0036991600000000, -0.0062310600000000 ] - [ -0.0001528800000000, 0.0008342700000000, -0.0009649500000000 ] - [ -0.0003460300000000, 0.0218263900000000, -0.0002655100000000 ] - [ 0.0001270300000000, 0.0000295700000000, 0.0009320200000000 ] - [ -0.0021539500000000, 0.0028931900000000, 0.0061697400000000 ] - [ -0.0003217000000000, 0.0027361300000000, -0.0023359000000000 ] - [ 0.0112600400000000, -0.4114448000000000, 0.0032205200000000 ] - [ 0.0005919600000000, -0.0008809200000000, -0.0025463200000000 ] - [ 0.0046575800000000, 0.0002682500000000, 0.0063923200000000 ] - [ 0.0006788100000000, 0.0048262000000000, 0.0033255400000000 ] - [ 0.0003718600000000, -0.0000096900000000, 0.0017673300000000 ] - [ 0.0004175000000000, -0.0014408200000000, 0.0020507500000000 ] - [ -0.0003832700000000, -0.0015388900000000, -0.0019658700000000 ] - [ -0.0004965600000000, -0.0015391000000000, -0.0020531200000000 ] - [ -0.0010132700000000, 0.0037984300000000, -0.0027718100000000 ] - [ 0.0003458700000000, 0.0037951700000000, -0.0016227400000000 ] - [ 0.0008236400000000, 0.0042338500000000, 0.0022155700000000 ] - [ 0.0001767700000000, 0.0022059100000000, 0.0015386400000000 ] - [ 0.0005441900000000, -0.0048081500000000, 0.0023968900000000 ] - [ 0.0002186600000000, -0.0030227400000000, 0.0010407700000000 ] - [ -0.0003977900000000, -0.0032739700000000, -0.0017508000000000 ] - [ -0.0006115700000000, -0.0020290700000000, -0.0016008200000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006325600000000, 0.0035479000000000, 0.0003932200000000 ] - [ 0.0006136600000000, 0.0054419200000000, 0.0024199500000000 ] - [ -0.0022352100000000, 0.0028316100000000, 0.0011459800000000 ] - [ 0.0001313500000000, 0.0030209300000000, -0.0011462800000000 ] - [ -0.0006960300000000, -0.0031863600000000, -0.0022114900000000 ] - [ -0.0005154800000000, -0.0058063100000000, -0.0023758700000000 ] - [ -0.0005224400000000, -0.0029970100000000, 0.0020167400000000 ] - [ 0.0010660700000000, -0.0045810400000000, 0.0020482500000000 ] - [ -0.0006072500000000, 0.0008234500000000, 0.0004414400000000 ] - [ 0.0007102100000000, 0.0001645500000000, 0.0004241600000000 ] - [ 0.0002042000000000, 0.0006163600000000, -0.0003296100000000 ] - [ 0.0000456800000000, -0.0008715700000000, 0.0000049700000000 ] - [ -0.0007605200000000, -0.0032245700000000, 0.0008564400000000 ] - [ 0.0000588700000000, -0.0027435600000000, 0.0000495600000000 ] - [ -0.0005293200000000, 0.0034300600000000, -0.0004935400000000 ] - [ 0.0012930500000000, 0.0047385400000000, -0.0004745300000000 ] - [ 0.0000182200000000, 0.0001343600000000, 0.0021045300000000 ] - [ -0.0001531300000000, -0.0004603400000000, 0.0003920800000000 ] - [ -0.0028491100000000, -0.0047986100000000, -0.0009942700000000 ] - [ -0.0007044900000000, 0.0001629000000000, 0.0006148700000000 ] - [ 0.0259734200000000, -0.1756931500000000, -0.0416748000000000 ] - [ 0.0004985800000000, -0.0020853600000000, -0.0004642900000000 ] - [ -0.0000900400000000, -0.0005640800000000, -0.0001587700000000 ] - [ 0.0000871300000000, -0.0005351000000000, -0.0002104900000000 ] - [ 0.0004628100000000, 0.0061295900000000, 0.0023109200000000 ] - [ 0.0005478000000000, 0.0058663400000000, 0.0022412300000000 ] - [ -0.0003580000000000, 0.0084610700000000, -0.0032724400000000 ] - [ -0.0005881400000000, 0.0061083000000000, -0.0022944100000000 ] - [ -0.0005050400000000, -0.0023705900000000, 0.0006312000000000 ] - [ 0.0002654800000000, -0.0052488700000000, -0.0012391600000000 ] - [ 0.0119414100000000, -0.1019915500000000, 0.0819753900000000 ] - [ 0.0009787300000000, -0.0061425900000000, 0.0020885900000000 ] - [ 0.0001149800000000, 0.0013704800000000, 0.0000009200000000 ] - [ -0.0000573700000000, 0.0011518300000000, 0.0000374500000000 ] - [ 0.0034371400000000, -0.0018086900000000, -0.0024056700000000 ] - [ 0.0065605000000000, -0.0321173100000000, -0.0023134600000000 ] - [ 0.0000757900000000, -0.0025820100000000, 0.0000562800000000 ] - [ -0.0001461400000000, -0.0022869700000000, -0.0000791000000000 ] - [ -0.0360410700000000, -0.0502631200000000, -0.0246160100000000 ] - [ -0.0002003500000000, 0.0023829500000000, -0.0002430000000000 ] - [ 0.0017271400000000, -0.0021010400000000, -0.0019100400000000 ] - [ -0.0006162400000000, -0.0015243300000000, -0.0011814200000000 ] - [ -0.0000207700000000, 0.0034216900000000, 0.0006941000000000 ] - [ 0.0002286900000000, 0.0013815700000000, -0.0000276200000000 ] - [ 0.0002245800000000, 0.0031798300000000, 0.0003546100000000 ] - [ -0.0016672100000000, 0.0036553000000000, 0.0004973300000000 ] - [ -0.0002690800000000, -0.0018460100000000, 0.0002806800000000 ] - [ -0.0000546500000000, -0.0008958800000000, 0.0000577800000000 ] - [ -0.0001879100000000, -0.0082975200000000, 0.0169023900000000 ] - [ -0.0000105300000000, -0.0000668400000000, -0.0003914500000000 ] - [ -0.0003014600000000, -0.0084493400000000, -0.0008289800000000 ] - [ 0.0012651200000000, 0.0017810100000000, 0.0021977700000000 ] - [ 0.0009464800000000, -0.0018042800000000, 0.0020965000000000 ] - [ 0.0004710300000000, -0.0020659400000000, 0.0023116000000000 ] - [ -0.0017710800000000, 0.0018242100000000, -0.0181379100000000 ] - [ -0.0003326500000000, -0.0018801600000000, -0.0027013700000000 ] - [ 0.0002317600000000, 0.0005225700000000, 0.0012063800000000 ] - [ 0.0002283600000000, 0.0007438000000000, 0.0007160000000000 ] - [ 0.0003118800000000, 0.0002326700000000, -0.0019796300000000 ] - [ -0.0006741000000000, 0.0005085900000000, -0.0013652400000000 ] - [ 0.0133472600000000, -0.0041780100000000, 0.0005263000000000 ] - [ -0.0094774800000000, -0.0027375900000000, 0.0007090000000000 ] - [ -0.0002708900000000, 0.0021274600000000, -0.0019647400000000 ] - [ -0.0012465100000000, 0.0022047000000000, -0.0021489100000000 ] - [ -0.0008330900000000, -0.0021604000000000, -0.0006780400000000 ] - [ -0.0001213100000000, -0.0011031100000000, -0.0006943300000000 ] - [ -0.0079038300000000, 0.0027609100000000, 0.0065054800000000 ] - [ 0.0126016700000000, 0.0014458400000000, 0.0054215100000000 ] - [ 0.0007676300000000, -0.0028306300000000, 0.0026964600000000 ] - [ 0.0007166200000000, -0.0024949800000000, 0.0025055800000000 ] - [ -0.0010640600000000, -0.0032370700000000, -0.0026331100000000 ] - [ -0.0004563000000000, -0.0030525300000000, -0.0022892000000000 ] - [ 0.0001831800000000, 0.0005688100000000, 0.0002246100000000 ] - [ 0.0003286900000000, 0.0006801700000000, 0.0006084000000000 ] - [ -0.0004016700000000, -0.0023370800000000, 0.0047990400000000 ] - [ -0.0002944100000000, 0.0005294200000000, -0.0005028900000000 ] - [ 0.0008217400000000, -0.0234997800000000, 0.0017480500000000 ] - [ 0.0003186600000000, -0.0013752600000000, 0.0005317300000000 ] - [ 0.0006570800000000, 0.0017676400000000, -0.0111737300000000 ] - [ -0.0012081200000000, 0.0019046000000000, -0.0026448900000000 ] - [ -0.0092431300000000, 0.4068701400000000, -0.0130957500000000 ] - [ -0.0014467500000000, 0.0043573200000000, -0.0013606000000000 ] - [ -0.0038051900000000, 0.0031032500000000, -0.0024993500000000 ] - [ 0.0001430100000000, -0.0012547800000000, 0.0005926600000000 ] - [ 0.0004728200000000, -0.0034943500000000, 0.0021136000000000 ] - [ 0.0004223300000000, -0.0020658700000000, 0.0018157200000000 ] - [ -0.0004633500000000, -0.0019691000000000, -0.0018949800000000 ] - [ -0.0003418000000000, -0.0019695100000000, -0.0018083700000000 ] - [ 0.0001601200000000, -0.0002761800000000, -0.0011048000000000 ] - [ -0.0011765300000000, -0.0002794900000000, -0.0022410300000000 ] - [ 0.0000230700000000, -0.0007106100000000, 0.0016506800000000 ] - [ 0.0006631900000000, 0.0013074800000000, 0.0023170000000000 ] - [ 0.0002964600000000, 0.0012749900000000, 0.0014720900000000 ] - [ 0.0006153800000000, -0.0004978700000000, 0.0028170600000000 ] - [ -0.0004383100000000, -0.0002390400000000, -0.0021120700000000 ] - [ -0.0002340300000000, -0.0014837900000000, -0.0022566800000000 ]- atom: 81 displacement: [ -0.0001976533926064, 0.0000000000000000, 0.0099980464660048 ] forces: - [ 0.0002788000000000, 0.0060388600000000, -0.0002272700000000 ] - [ 0.0004358000000000, 0.0053479400000000, 0.0006046900000000 ] - [ 0.0014517800000000, 0.0053805800000000, -0.0037165000000000 ] - [ -0.0045497000000000, 0.0047783000000000, -0.0053240200000000 ] - [ -0.0005127600000000, -0.0036781500000000, -0.0023129100000000 ] - [ -0.0004577600000000, -0.0050868100000000, -0.0023439600000000 ] - [ 0.0010680100000000, -0.0060071200000000, 0.0027554700000000 ] - [ 0.0000230800000000, -0.0051168800000000, 0.0026877600000000 ] - [ 0.0013227200000000, 0.0009443300000000, -0.0013968900000000 ] - [ 0.0010695300000000, 0.0007560300000000, -0.0025227200000000 ] - [ 0.0004305500000000, -0.0006146400000000, 0.0018762800000000 ] - [ -0.0006568900000000, -0.0010234200000000, 0.0008775400000000 ] - [ -0.0002515700000000, -0.0026307200000000, -0.0021700600000000 ] - [ -0.0011314500000000, -0.0027756500000000, -0.0016866900000000 ] - [ 0.0006941200000000, 0.0028204500000000, 0.0009052800000000 ] - [ 0.0002977700000000, 0.0026752300000000, 0.0014386400000000 ] - [ -0.0002526700000000, -0.0024945300000000, -0.0008270500000000 ] - [ 0.0001938000000000, -0.0010670600000000, -0.0000073600000000 ] - [ -0.0009698400000000, 0.0061304400000000, -0.0009366500000000 ] - [ 0.0025789300000000, 0.0063566500000000, -0.0015818700000000 ] - [ -0.0099014600000000, 0.0458078300000000, 0.0530708000000000 ] - [ -0.0001609500000000, 0.0024014800000000, 0.0011179300000000 ] - [ -0.0000439700000000, -0.0002500400000000, -0.0006350500000000 ] - [ -0.0001604400000000, -0.0001884100000000, -0.0007882000000000 ] - [ 0.0005179200000000, 0.0052626100000000, 0.0009875700000000 ] - [ 0.0005547200000000, 0.0052882600000000, 0.0011090900000000 ] - [ -0.0004419500000000, 0.0074996200000000, -0.0036928500000000 ] - [ -0.0006470800000000, 0.0058030000000000, -0.0021337900000000 ] - [ -0.0010158400000000, -0.0086886400000000, -0.0063005500000000 ] - [ 0.0000564100000000, -0.0087904500000000, -0.0074062700000000 ] - [ 0.0146389700000000, -0.0892257300000000, 0.1675990200000000 ] - [ 0.0008133000000000, -0.0073094600000000, 0.0045326700000000 ] - [ 0.0013319800000000, 0.0010942000000000, -0.0011998500000000 ] - [ 0.0000781000000000, 0.0010323000000000, -0.0004231400000000 ] - [ -0.0042575700000000, -0.0008482600000000, 0.0042569200000000 ] - [ -0.0602685000000000, 0.0012199600000000, 0.0692106100000000 ] - [ -0.0000972400000000, -0.0026545300000000, -0.0004714800000000 ] - [ -0.0011149700000000, -0.0027413300000000, -0.0012485100000000 ] - [ 0.0485202000000000, 0.0328160800000000, 0.0644194000000000 ] - [ 0.0049889700000000, 0.0018306700000000, 0.0039756800000000 ] - [ 0.0028203300000000, -0.0006829600000000, -0.0014186400000000 ] - [ -0.0015200400000000, -0.0000169600000000, -0.0003856100000000 ] - [ -0.0000353100000000, -0.0017277600000000, 0.0013036000000000 ] - [ -0.0003481200000000, -0.0002177900000000, 0.0002942200000000 ] - [ 0.0004706000000000, 0.0009139200000000, 0.0008516300000000 ] - [ -0.0017973900000000, 0.0023877200000000, 0.0010455700000000 ] - [ -0.0000425700000000, -0.0003439400000000, -0.0027252200000000 ] - [ 0.0000436200000000, -0.0003155600000000, -0.0010648600000000 ] - [ -0.0004354400000000, -0.0179503600000000, 0.0111857900000000 ] - [ -0.0007001800000000, -0.0015170200000000, -0.0007047900000000 ] - [ 0.0007270500000000, 0.0047059100000000, 0.0025683900000000 ] - [ 0.0005313700000000, 0.0022548500000000, 0.0021345500000000 ] - [ 0.0007904800000000, -0.0026749400000000, 0.0042851900000000 ] - [ 0.0009076100000000, -0.0027576100000000, 0.0045151100000000 ] - [ -0.0001815700000000, 0.0134571200000000, 0.0283265800000000 ] - [ -0.0006645500000000, -0.0021561900000000, -0.0028855600000000 ] - [ 0.0002548400000000, 0.0004637900000000, 0.0016007100000000 ] - [ 0.0002700200000000, 0.0005408700000000, 0.0013439800000000 ] - [ -0.0006066600000000, 0.0012063500000000, -0.0003235700000000 ] - [ 0.0003604300000000, 0.0014002900000000, -0.0001770500000000 ] - [ -0.0024230000000000, -0.0004826800000000, -0.0014658700000000 ] - [ 0.0030074700000000, -0.0010637400000000, -0.0029563200000000 ] - [ -0.0006257600000000, 0.0014059300000000, -0.0022910600000000 ] - [ -0.0007050900000000, 0.0014934600000000, -0.0020867900000000 ] - [ 0.0006342300000000, 0.0015390400000000, -0.0002661800000000 ] - [ -0.0008966600000000, 0.0014072100000000, -0.0007956100000000 ] - [ -0.0110768900000000, -0.0015039100000000, -0.0006484500000000 ] - [ 0.0131717900000000, -0.0009736200000000, -0.0016169300000000 ] - [ 0.0007756100000000, -0.0020306100000000, 0.0034656600000000 ] - [ 0.0007810400000000, -0.0021480500000000, 0.0029761900000000 ] - [ -0.0016079500000000, -0.0029103600000000, -0.0024131100000000 ] - [ 0.0000284300000000, -0.0029650900000000, -0.0022010100000000 ] - [ 0.0002289700000000, 0.0008676000000000, 0.0024058700000000 ] - [ 0.0002574000000000, 0.0009820100000000, 0.0025927400000000 ] - [ -0.0007494400000000, -0.0036301500000000, 0.0081734700000000 ] - [ -0.0001183500000000, 0.0005943400000000, -0.0006741800000000 ] - [ -0.0001139500000000, -0.0035323600000000, -0.0058062800000000 ] - [ 0.0003623700000000, -0.0004662800000000, 0.0000719000000000 ] - [ -0.0009293400000000, 0.0103145100000000, 0.0158314100000000 ] - [ -0.0007975700000000, 0.0028592600000000, -0.0017401400000000 ] - [ 0.0109325600000000, 0.0125535600000000, -0.4186261800000000 ] - [ -0.0002095600000000, 0.0011527900000000, -0.0074437400000000 ] - [ 0.0140227700000000, -0.0026214500000000, 0.0105093500000000 ] - [ -0.0187852100000000, 0.0003744500000000, 0.0137478700000000 ] - [ 0.0002730200000000, -0.0019218800000000, 0.0038335600000000 ] - [ 0.0003777300000000, -0.0016358100000000, 0.0022576100000000 ] - [ -0.0008471100000000, -0.0016329000000000, -0.0008837300000000 ] - [ -0.0000463800000000, -0.0017172000000000, -0.0008683600000000 ] - [ -0.0010869000000000, 0.0020406700000000, -0.0026577700000000 ] - [ -0.0000320200000000, 0.0009265700000000, -0.0026415100000000 ] - [ 0.0006737000000000, 0.0014822500000000, -0.0010994000000000 ] - [ 0.0004118000000000, 0.0021368400000000, 0.0011178900000000 ] - [ -0.0005945600000000, -0.0012968800000000, 0.0043129200000000 ] - [ 0.0014982800000000, -0.0026461900000000, 0.0056626500000000 ] - [ -0.0006303900000000, -0.0019275700000000, 0.0005380000000000 ] - [ -0.0004584300000000, -0.0020865200000000, -0.0001562300000000 ]- atom: 81 displacement: [ 0.0001976533926064, 0.0000000000000000, -0.0099980464660048 ] forces: - [ 0.0008075600000000, 0.0053274500000000, 0.0047495400000000 ] - [ 0.0006495400000000, 0.0060338000000000, 0.0039159500000000 ] - [ -0.0025231300000000, 0.0059838100000000, -0.0008071800000000 ] - [ 0.0034194800000000, 0.0065902100000000, 0.0007652100000000 ] - [ -0.0005734300000000, -0.0077327600000000, -0.0022277400000000 ] - [ -0.0006286900000000, -0.0063011200000000, -0.0021898700000000 ] - [ 0.0000025300000000, -0.0053495600000000, 0.0017745000000000 ] - [ 0.0010718700000000, -0.0062599100000000, 0.0018444900000000 ] - [ -0.0013192500000000, 0.0012029700000000, 0.0013934300000000 ] - [ -0.0010684200000000, 0.0013885400000000, 0.0025117900000000 ] - [ -0.0004236700000000, -0.0015256600000000, -0.0018918700000000 ] - [ 0.0006572400000000, -0.0011223200000000, -0.0008778200000000 ] - [ 0.0002650400000000, -0.0028192300000000, 0.0021655200000000 ] - [ 0.0011188200000000, -0.0026770200000000, 0.0016734600000000 ] - [ -0.0007015300000000, 0.0026360000000000, -0.0009109600000000 ] - [ -0.0002946800000000, 0.0027864100000000, -0.0014560600000000 ] - [ 0.0003621600000000, 0.0010485300000000, 0.0010489900000000 ] - [ -0.0000892900000000, -0.0003481500000000, 0.0002130000000000 ] - [ 0.0010808600000000, -0.0046990600000000, 0.0011149800000000 ] - [ -0.0024910600000000, -0.0049208700000000, 0.0017806300000000 ] - [ 0.0096219900000000, -0.0433650200000000, -0.0529231700000000 ] - [ 0.0000591100000000, -0.0010106300000000, -0.0013180200000000 ] - [ -0.0000622900000000, -0.0011632400000000, 0.0004310800000000 ] - [ 0.0000530400000000, -0.0012254300000000, 0.0005828400000000 ] - [ 0.0005713900000000, 0.0061239500000000, 0.0035353800000000 ] - [ 0.0005306800000000, 0.0060998700000000, 0.0034157800000000 ] - [ -0.0006462400000000, 0.0039063400000000, -0.0008074100000000 ] - [ -0.0004400400000000, 0.0055865400000000, -0.0023902400000000 ] - [ -0.0000702300000000, -0.0027077300000000, 0.0017425300000000 ] - [ -0.0011551900000000, -0.0026193400000000, 0.0028575200000000 ] - [ -0.0126102400000000, 0.0726139500000000, -0.1566624700000000 ] - [ 0.0002780800000000, -0.0040863600000000, 0.0000123000000000 ] - [ -0.0013321000000000, 0.0010523300000000, 0.0012029500000000 ] - [ -0.0000798300000000, 0.0011141800000000, 0.0004236700000000 ] - [ 0.0042459700000000, -0.0012976000000000, -0.0042689100000000 ] - [ 0.0629109400000000, -0.0036981100000000, -0.0704788100000000 ] - [ 0.0000962900000000, -0.0027960500000000, 0.0004719300000000 ] - [ 0.0011150200000000, -0.0027062700000000, 0.0012506300000000 ] - [ -0.0504490700000000, -0.0286782600000000, -0.0654086400000000 ] - [ -0.0050065600000000, 0.0036234600000000, -0.0039979000000000 ] - [ -0.0027043500000000, -0.0007199000000000, 0.0016220100000000 ] - [ 0.0016190100000000, -0.0013801100000000, 0.0005846100000000 ] - [ 0.0001406000000000, 0.0031527200000000, -0.0011109700000000 ] - [ 0.0004512200000000, 0.0016326200000000, -0.0000941000000000 ] - [ -0.0005795600000000, 0.0005124100000000, -0.0010492500000000 ] - [ 0.0016917200000000, -0.0009569900000000, -0.0012447000000000 ] - [ -0.0000588900000000, -0.0010696500000000, 0.0025410200000000 ] - [ -0.0001499800000000, -0.0010921200000000, 0.0008574800000000 ] - [ -0.0000106700000000, 0.0167905400000000, -0.0127528300000000 ] - [ 0.0002552100000000, 0.0001600400000000, -0.0007552500000000 ] - [ 0.0007907800000000, -0.0000962500000000, 0.0023890400000000 ] - [ 0.0009906700000000, 0.0023710000000000, 0.0028532700000000 ] - [ 0.0007251400000000, -0.0019523700000000, 0.0007162000000000 ] - [ 0.0006119100000000, -0.0018683700000000, 0.0004867100000000 ] - [ -0.0013320100000000, -0.0177580700000000, -0.0328924300000000 ] - [ -0.0008473500000000, -0.0024670100000000, -0.0021172000000000 ] - [ 0.0001922600000000, 0.0008975400000000, -0.0001320900000000 ] - [ 0.0001781300000000, 0.0008207700000000, 0.0001250700000000 ] - [ 0.0001641300000000, 0.0001591700000000, -0.0011571000000000 ] - [ -0.0008088400000000, -0.0000299800000000, -0.0012941100000000 ] - [ 0.0029463100000000, -0.0008919100000000, 0.0029255300000000 ] - [ -0.0025978400000000, -0.0002875600000000, 0.0044159500000000 ] - [ -0.0008946800000000, 0.0032213700000000, -0.0026963200000000 ] - [ -0.0008115700000000, 0.0031341500000000, -0.0029025200000000 ] - [ -0.0010812700000000, -0.0028943200000000, -0.0011925000000000 ] - [ 0.0004532800000000, -0.0027682300000000, -0.0006701400000000 ] - [ 0.0125532900000000, 0.0061286900000000, 0.0056044200000000 ] - [ -0.0116288300000000, 0.0055945000000000, 0.0065720700000000 ] - [ 0.0007411700000000, -0.0026010300000000, 0.0015298700000000 ] - [ 0.0007368400000000, -0.0024830800000000, 0.0020212800000000 ] - [ 0.0000927600000000, -0.0017253100000000, -0.0025899200000000 ] - [ -0.0015496500000000, -0.0016691300000000, -0.0028005800000000 ] - [ 0.0002108700000000, 0.0004876400000000, -0.0009335700000000 ] - [ 0.0001924400000000, 0.0003725800000000, -0.0011183700000000 ] - [ 0.0003015200000000, 0.0049633300000000, -0.0096302700000000 ] - [ -0.0003246400000000, 0.0007593900000000, -0.0007935100000000 ] - [ 0.0005556800000000, 0.0021261900000000, 0.0072559900000000 ] - [ 0.0000883400000000, -0.0008975700000000, 0.0013912800000000 ] - [ -0.0005762000000000, -0.0058306200000000, -0.0211095400000000 ] - [ -0.0007199400000000, 0.0017683600000000, -0.0032521200000000 ] - [ -0.0134105700000000, -0.0034209100000000, 0.4103423300000000 ] - [ -0.0006207100000000, 0.0023779700000000, 0.0035756300000000 ] - [ -0.0131784300000000, 0.0060992200000000, -0.0065763400000000 ] - [ 0.0197832600000000, 0.0030943200000000, -0.0098804700000000 ] - [ 0.0005670900000000, -0.0015773400000000, 0.0000204100000000 ] - [ 0.0004656100000000, -0.0018704100000000, 0.0016020600000000 ] - [ 0.0000049500000000, -0.0018738200000000, -0.0029783500000000 ] - [ -0.0007959700000000, -0.0017888600000000, -0.0029944900000000 ] - [ 0.0002485600000000, 0.0014522400000000, -0.0011915500000000 ] - [ -0.0008187900000000, 0.0025692700000000, -0.0012171500000000 ] - [ 0.0001732100000000, 0.0020307800000000, 0.0050029800000000 ] - [ 0.0004340600000000, 0.0013677700000000, 0.0027492100000000 ] - [ 0.0014295100000000, -0.0022161700000000, -0.0004467800000000 ] - [ -0.0006487900000000, -0.0008772200000000, -0.0017773300000000 ] - [ -0.0002127800000000, -0.0015663000000000, -0.0043960100000000 ] - [ -0.0003798700000000, -0.0014226400000000, -0.0036975700000000 ]