# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/35df0b78-8f7e-4aeb-a008-a58feb93098f/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 Pr2Be2GeO7 / P-42_1m (113) / materials id 14415](https://mdr.nims.go.jp/datasets/8e7e14d7-6a41-44b0-83ec-06499c131a05) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-42_1m" number: 113 Hall_symbol: "P -4 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.595740920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.595740920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.901412650000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.366257350000000, 0.866257350000000, 0.040475510000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.133742650000000, 0.366257350000000, 0.959524490000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.633742650000000, 0.133742650000000, 0.040475510000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.866257350000000, 0.633742650000000, 0.959524490000000 ] mass: 9.012182 - symbol: O # 5 coordinates: [ 0.326276050000000, 0.422636070000000, 0.795387020000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.422636070000000, 0.673723950000000, 0.204612980000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.826276050000000, 0.077363930000000, 0.204612980000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.173723950000000, 0.922636070000000, 0.204612980000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.922636070000000, 0.826276050000000, 0.795387020000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.077363930000000, 0.173723950000000, 0.795387020000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.829739070000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.170260930000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.858337680000000, 0.641662320000000, 0.282461530000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.641662320000000, 0.141662320000000, 0.717538470000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.358337680000000, 0.858337680000000, 0.717538470000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.141662320000000, 0.358337680000000, 0.282461530000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.673723950000000, 0.577363930000000, 0.795387020000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.577363930000000, 0.326276050000000, 0.204612980000000 ] mass: 15.999400 - symbol: Ge # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Ge # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Pr # 21 coordinates: [ 0.340683850000000, 0.159316150000000, 0.504318950000000 ] mass: 140.907650 - symbol: Pr # 22 coordinates: [ 0.159316150000000, 0.659316150000000, 0.495681050000000 ] mass: 140.907650 - symbol: Pr # 23 coordinates: [ 0.840683850000000, 0.340683850000000, 0.495681050000000 ] mass: 140.907650 - symbol: Pr # 24 coordinates: [ 0.659316150000000, 0.840683850000000, 0.504318950000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.131652726249120, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.131652726249120, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.204022813708615 ] # c*unit_cell: lattice: - [ 7.595740920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.595740920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.901412650000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.366257350000000, 0.866257350000000, 0.040475510000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.133742650000000, 0.366257350000000, 0.959524490000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.633742650000000, 0.133742650000000, 0.040475510000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.866257350000000, 0.633742650000000, 0.959524490000000 ] mass: 9.012182 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.326276050000000, 0.422636070000000, 0.795387020000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.422636070000000, 0.673723950000000, 0.204612980000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.826276050000000, 0.077363930000000, 0.204612980000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.173723950000000, 0.922636070000000, 0.204612980000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.922636070000000, 0.826276050000000, 0.795387020000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.077363930000000, 0.173723950000000, 0.795387020000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.829739070000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.170260930000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.858337680000000, 0.641662320000000, 0.282461530000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.641662320000000, 0.141662320000000, 0.717538470000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.358337680000000, 0.858337680000000, 0.717538470000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.141662320000000, 0.358337680000000, 0.282461530000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.673723950000000, 0.577363930000000, 0.795387020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.577363930000000, 0.326276050000000, 0.204612980000000 ] mass: 15.999400 reduced_to: 18 - symbol: Ge # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 20 - symbol: Pr # 21 coordinates: [ 0.340683850000000, 0.159316150000000, 0.504318950000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 22 coordinates: [ 0.159316150000000, 0.659316150000000, 0.495681050000000 ] mass: 140.907650 reduced_to: 22 - symbol: Pr # 23 coordinates: [ 0.840683850000000, 0.340683850000000, 0.495681050000000 ] mass: 140.907650 reduced_to: 23 - symbol: Pr # 24 coordinates: [ 0.659316150000000, 0.840683850000000, 0.504318950000000 ] mass: 140.907650 reduced_to: 24supercell: lattice: - [ 7.595740920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.595740920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.802825300000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.366257350000000, 0.866257350000000, 0.020237755000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.366257350000000, 0.866257350000000, 0.520237755000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.133742650000000, 0.366257350000000, 0.479762245000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.133742650000000, 0.366257350000000, 0.979762245000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 5 coordinates: [ 0.633742650000000, 0.133742650000000, 0.020237755000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.633742650000000, 0.133742650000000, 0.520237755000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.866257350000000, 0.633742650000000, 0.479762245000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.866257350000000, 0.633742650000000, 0.979762245000000 ] mass: 9.012182 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.326276050000000, 0.422636070000000, 0.397693510000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.326276050000000, 0.422636070000000, 0.897693510000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.422636070000000, 0.673723950000000, 0.102306490000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.422636070000000, 0.673723950000000, 0.602306490000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.826276050000000, 0.077363930000000, 0.102306490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.826276050000000, 0.077363930000000, 0.602306490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.173723950000000, 0.922636070000000, 0.102306490000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.173723950000000, 0.922636070000000, 0.602306490000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.922636070000000, 0.826276050000000, 0.397693510000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.922636070000000, 0.826276050000000, 0.897693510000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.077363930000000, 0.173723950000000, 0.397693510000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.077363930000000, 0.173723950000000, 0.897693510000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.414869535000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.914869535000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.085130465000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.585130465000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.858337680000000, 0.641662320000000, 0.141230765000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.858337680000000, 0.641662320000000, 0.641230765000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.641662320000000, 0.141662320000000, 0.358769235000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.641662320000000, 0.141662320000000, 0.858769235000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.358337680000000, 0.858337680000000, 0.358769235000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.358337680000000, 0.858337680000000, 0.858769235000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.141662320000000, 0.358337680000000, 0.141230765000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.141662320000000, 0.358337680000000, 0.641230765000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.673723950000000, 0.577363930000000, 0.397693510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.673723950000000, 0.577363930000000, 0.897693510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.577363930000000, 0.326276050000000, 0.102306490000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.577363930000000, 0.326276050000000, 0.602306490000000 ] mass: 15.999400 reduced_to: 35 - symbol: Ge # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 39 - symbol: Ge # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 39 - symbol: Pr # 41 coordinates: [ 0.340683850000000, 0.159316150000000, 0.252159475000000 ] mass: 140.907650 reduced_to: 41 - symbol: Pr # 42 coordinates: [ 0.340683850000000, 0.159316150000000, 0.752159475000000 ] mass: 140.907650 reduced_to: 41 - symbol: Pr # 43 coordinates: [ 0.159316150000000, 0.659316150000000, 0.247840525000000 ] mass: 140.907650 reduced_to: 43 - symbol: Pr # 44 coordinates: [ 0.159316150000000, 0.659316150000000, 0.747840525000000 ] mass: 140.907650 reduced_to: 43 - symbol: Pr # 45 coordinates: [ 0.840683850000000, 0.340683850000000, 0.247840525000000 ] mass: 140.907650 reduced_to: 45 - symbol: Pr # 46 coordinates: [ 0.840683850000000, 0.340683850000000, 0.747840525000000 ] mass: 140.907650 reduced_to: 45 - symbol: Pr # 47 coordinates: [ 0.659316150000000, 0.840683850000000, 0.252159475000000 ] mass: 140.907650 reduced_to: 47 - symbol: Pr # 48 coordinates: [ 0.659316150000000, 0.840683850000000, 0.752159475000000 ] mass: 140.907650 reduced_to: 47born_effective_charge:- # 1 (Be) - [ 1.692236000000000, -0.049007100000000, -0.023166050000000 ] - [ -0.049007100000000, 1.692236000000000, -0.023166050000000 ] - [ 0.166613190000000, 0.166613190000000, 2.078681320000000 ]- # 2 (Be) - [ 1.692236000000001, 0.049007100000000, -0.023166050000000 ] - [ 0.049007100000000, 1.692236000000001, 0.023166050000000 ] - [ 0.166613190000000, -0.166613190000000, 2.078681320000000 ]- # 3 (Be) - [ 1.692236000000001, -0.049007100000000, 0.023166050000000 ] - [ -0.049007100000000, 1.692236000000001, 0.023166050000000 ] - [ -0.166613190000000, -0.166613190000000, 2.078681320000000 ]- # 4 (Be) - [ 1.692236000000001, 0.049007100000000, 0.023166050000000 ] - [ 0.049007100000000, 1.692236000000001, -0.023166050000000 ] - [ -0.166613190000000, 0.166613190000000, 2.078681320000000 ]- # 5 (O) - [ -2.164948390000000, -0.129896720000000, -0.224402540000000 ] - [ -0.207939450000000, -1.969059290000000, -0.254474920000000 ] - [ -0.316656260000000, -0.237382570000000, -1.958610540000000 ]- # 6 (O) - [ -1.969059290000000, 0.207939450000000, 0.254474920000000 ] - [ 0.129896720000000, -2.164948390000000, -0.224402540000000 ] - [ 0.237382570000000, -0.316656260000000, -1.958610540000000 ]- # 7 (O) - [ -2.164948390000000, 0.129896720000000, 0.224402540000000 ] - [ 0.207939450000000, -1.969059290000000, -0.254474920000000 ] - [ 0.316656260000000, -0.237382570000000, -1.958610540000000 ]- # 8 (O) - [ -2.164948390000000, 0.129896720000000, -0.224402540000000 ] - [ 0.207939450000000, -1.969059290000000, 0.254474920000000 ] - [ -0.316656260000000, 0.237382570000000, -1.958610540000000 ]- # 9 (O) - [ -1.969059290000000, -0.207939450000000, -0.254474920000000 ] - [ -0.129896720000000, -2.164948390000000, -0.224402540000000 ] - [ -0.237382570000000, -0.316656260000000, -1.958610540000000 ]- # 10 (O) - [ -1.969059290000000, -0.207939450000000, 0.254474920000000 ] - [ -0.129896720000000, -2.164948390000000, 0.224402540000000 ] - [ 0.237382570000000, 0.316656260000000, -1.958610540000000 ]- # 11 (O) - [ -2.167439610000000, 0.050743040000000, 0.000000000000000 ] - [ 0.050743040000000, -2.167439610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.225581320000000 ]- # 12 (O) - [ -2.167439610000000, -0.050743040000000, 0.000000000000000 ] - [ -0.050743040000000, -2.167439610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.225581320000000 ]- # 13 (O) - [ -2.225051220000000, 0.296995170000000, 0.019994120000000 ] - [ 0.296995170000000, -2.225051220000000, -0.019994120000000 ] - [ 0.021088890000000, -0.021088890000000, -2.339650890000000 ]- # 14 (O) - [ -2.225051220000000, -0.296995170000000, 0.019994120000000 ] - [ -0.296995170000000, -2.225051220000000, 0.019994120000000 ] - [ 0.021088890000000, 0.021088890000000, -2.339650890000000 ]- # 15 (O) - [ -2.225051220000000, -0.296995170000000, -0.019994120000000 ] - [ -0.296995170000000, -2.225051220000000, -0.019994120000000 ] - [ -0.021088890000000, -0.021088890000000, -2.339650890000000 ]- # 16 (O) - [ -2.225051220000000, 0.296995170000000, -0.019994120000000 ] - [ 0.296995170000000, -2.225051220000000, 0.019994120000000 ] - [ -0.021088890000000, 0.021088890000000, -2.339650890000000 ]- # 17 (O) - [ -2.164948390000000, -0.129896720000000, 0.224402540000000 ] - [ -0.207939450000000, -1.969059290000000, 0.254474920000000 ] - [ 0.316656260000000, 0.237382570000000, -1.958610540000000 ]- # 18 (O) - [ -1.969059290000000, 0.207939450000000, -0.254474920000000 ] - [ 0.129896720000000, -2.164948390000000, 0.224402540000000 ] - [ -0.237382570000000, 0.316656260000000, -1.958610540000000 ]- # 19 (Ge) - [ 3.456707680000001, 0.120182810000000, 0.000000000000000 ] - [ -0.120182820000000, 3.456707680000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.358653590000000 ]- # 20 (Ge) - [ 3.456707680000001, -0.120182810000000, 0.000000000000000 ] - [ 0.120182820000000, 3.456707680000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.358653590000001 ]- # 21 (Pr) - [ 4.022188870000000, -0.449810350000000, -0.033650720000000 ] - [ -0.449810350000000, 4.022188870000000, 0.033650720000000 ] - [ -0.301037900000000, 0.301037900000000, 3.611654500000001 ]- # 22 (Pr) - [ 4.022188870000000, 0.449810350000000, -0.033650720000000 ] - [ 0.449810350000000, 4.022188870000000, -0.033650720000000 ] - [ -0.301037900000000, -0.301037900000000, 3.611654500000001 ]- # 23 (Pr) - [ 4.022188870000000, 0.449810350000000, 0.033650720000000 ] - [ 0.449810350000000, 4.022188870000000, 0.033650720000000 ] - [ 0.301037900000000, 0.301037900000000, 3.611654500000001 ]- # 24 (Pr) - [ 4.022188870000000, -0.449810350000000, 0.033650720000000 ] - [ -0.449810350000000, 4.022188870000000, -0.033650720000000 ] - [ 0.301037900000000, -0.301037900000000, 3.611654500000001 ]dielectric_constant: - [ 3.979194240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.979194240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.779206180000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1361998900000000, -0.0366284600000000, -0.0261801100000000 ] - [ 0.0001530900000000, -0.0000293700000000, 0.0003063100000000 ] - [ -0.0005133900000000, 0.0001024200000000, 0.0001076300000000 ] - [ -0.0017410900000000, -0.0020129200000000, -0.0005995400000000 ] - [ 0.0107515500000000, 0.0079867500000000, -0.0014186500000000 ] - [ -0.0000907400000000, -0.0003062500000000, 0.0007977600000000 ] - [ 0.0006409100000000, -0.0001016100000000, 0.0002799500000000 ] - [ 0.0036300900000000, 0.0020064800000000, -0.0004381600000000 ] - [ 0.0006149100000000, -0.0006925300000000, -0.0002292600000000 ] - [ 0.0022141800000000, 0.0010473700000000, 0.0018176900000000 ] - [ 0.0197162300000000, 0.0008577500000000, -0.0008204300000000 ] - [ 0.0003482200000000, -0.0005388800000000, -0.0006928500000000 ] - [ -0.0102995000000000, 0.0024041900000000, -0.0000198400000000 ] - [ -0.0003292300000000, 0.0002743900000000, -0.0003431900000000 ] - [ 0.0163338000000000, 0.0011585600000000, 0.0010613100000000 ] - [ 0.0003227900000000, -0.0001047400000000, -0.0000341000000000 ] - [ -0.0019248800000000, -0.0004052100000000, 0.0001811000000000 ] - [ -0.0059483100000000, -0.0017645200000000, -0.0033039300000000 ] - [ 0.0009742700000000, 0.0007294700000000, 0.0002982000000000 ] - [ -0.0013838700000000, 0.0044488500000000, -0.0038827100000000 ] - [ -0.0010708100000000, -0.0005400800000000, 0.0005978400000000 ] - [ -0.0011186300000000, -0.0004697200000000, -0.0006574400000000 ] - [ 0.0542425000000000, 0.0363217900000000, 0.0161865500000000 ] - [ 0.0004188700000000, 0.0004488600000000, -0.0005891600000000 ] - [ -0.0041690500000000, -0.0008796500000000, 0.0009101000000000 ] - [ -0.0003880700000000, -0.0005787500000000, -0.0003280300000000 ] - [ -0.0005503900000000, -0.0011571900000000, -0.0018482500000000 ] - [ -0.0026686800000000, -0.0016935600000000, 0.0039754000000000 ] - [ 0.0031957200000000, 0.0003554100000000, -0.0001772800000000 ] - [ 0.0251839700000000, 0.0005833200000000, 0.0035579500000000 ] - [ 0.0015955900000000, 0.0014074100000000, 0.0008380100000000 ] - [ -0.0000577800000000, 0.0003469000000000, -0.0001872400000000 ] - [ -0.0002432800000000, 0.0007620200000000, -0.0010226100000000 ] - [ -0.0023876900000000, 0.0007143300000000, 0.0018833000000000 ] - [ -0.0025360300000000, -0.0028908300000000, -0.0003887400000000 ] - [ 0.0000499500000000, -0.0000088600000000, -0.0002926600000000 ] - [ 0.0281685900000000, -0.0113595600000000, 0.0113648100000000 ] - [ 0.0003226300000000, -0.0000050200000000, -0.0003707000000000 ] - [ 0.0009278900000000, -0.0074037500000000, -0.0045289100000000 ] - [ -0.0006552000000000, 0.0002653700000000, 0.0008530700000000 ] - [ -0.0132862000000000, -0.0017082000000000, 0.0012610100000000 ] - [ -0.0033603700000000, -0.0011024600000000, 0.0005183100000000 ] - [ -0.0013645900000000, 0.0126758000000000, -0.0105992600000000 ] - [ 0.0001789100000000, 0.0026470100000000, 0.0051245700000000 ] - [ 0.0029825300000000, -0.0003502800000000, -0.0002427300000000 ] - [ 0.0029120900000000, -0.0002272100000000, 0.0002401500000000 ] - [ 0.0126600700000000, -0.0041468500000000, 0.0134043600000000 ] - [ 0.0037483000000000, -0.0004379800000000, -0.0063696200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1371269100000000, 0.0337371600000000, 0.0229121200000000 ] - [ -0.0001470400000000, 0.0000359700000000, -0.0002811100000000 ] - [ 0.0005076200000000, -0.0000953100000000, -0.0001267700000000 ] - [ 0.0017513300000000, 0.0020285700000000, 0.0005842900000000 ] - [ -0.0107232700000000, -0.0078833500000000, 0.0014853400000000 ] - [ 0.0000810900000000, 0.0002986400000000, -0.0007807800000000 ] - [ -0.0006362900000000, 0.0000959800000000, -0.0003023900000000 ] - [ -0.0036266300000000, -0.0020348200000000, 0.0004248900000000 ] - [ -0.0005824400000000, 0.0007230700000000, 0.0002681100000000 ] - [ -0.0021827400000000, -0.0010228400000000, -0.0017835500000000 ] - [ -0.0196429100000000, -0.0008348800000000, 0.0008064500000000 ] - [ -0.0003020800000000, 0.0004916800000000, 0.0006405300000000 ] - [ 0.0102942000000000, -0.0024383500000000, -0.0000415000000000 ] - [ 0.0003703600000000, -0.0003149900000000, 0.0003029800000000 ] - [ -0.0187305600000000, -0.0004631700000000, 0.0000162500000000 ] - [ -0.0003747400000000, 0.0001501000000000, -0.0000192200000000 ] - [ 0.0019644000000000, 0.0004454600000000, -0.0001311200000000 ] - [ 0.0060126700000000, 0.0018022000000000, 0.0033667000000000 ] - [ -0.0010130400000000, -0.0007656700000000, -0.0002569000000000 ] - [ 0.0013428200000000, -0.0045073000000000, 0.0039388000000000 ] - [ 0.0010746900000000, 0.0005418300000000, -0.0007178200000000 ] - [ 0.0011172100000000, 0.0004760700000000, 0.0005485800000000 ] - [ -0.0527280700000000, -0.0342830100000000, -0.0147335100000000 ] - [ -0.0004069200000000, -0.0004471400000000, 0.0007016300000000 ] - [ 0.0041905400000000, 0.0008713000000000, -0.0009083200000000 ] - [ 0.0003990100000000, 0.0005629100000000, 0.0003514100000000 ] - [ 0.0005340300000000, 0.0011427200000000, 0.0018372600000000 ] - [ 0.0026589900000000, 0.0016571600000000, -0.0039843100000000 ] - [ -0.0031846300000000, -0.0003321600000000, 0.0001586500000000 ] - [ -0.0251335700000000, -0.0005197700000000, -0.0029229700000000 ] - [ -0.0016190000000000, -0.0013953700000000, -0.0008223500000000 ] - [ 0.0000299700000000, -0.0003284300000000, 0.0002072600000000 ] - [ 0.0002062800000000, -0.0008047700000000, 0.0010737100000000 ] - [ 0.0023678900000000, -0.0007294600000000, -0.0018414100000000 ] - [ 0.0025097100000000, 0.0029067500000000, 0.0003272600000000 ] - [ -0.0000853300000000, 0.0000463000000000, 0.0002537700000000 ] - [ -0.0284234200000000, 0.0114918400000000, -0.0112994300000000 ] - [ -0.0003157200000000, -0.0000019600000000, 0.0003682200000000 ] - [ -0.0010021500000000, 0.0074090500000000, 0.0045708500000000 ] - [ 0.0006533900000000, -0.0002568400000000, -0.0008554500000000 ] - [ 0.0133261200000000, 0.0016720100000000, -0.0012922400000000 ] - [ 0.0033699200000000, 0.0010713000000000, -0.0004895700000000 ] - [ 0.0014054400000000, -0.0127065700000000, 0.0106419400000000 ] - [ -0.0001298100000000, -0.0026527200000000, -0.0051691100000000 ] - [ -0.0029968700000000, 0.0003438700000000, 0.0002313000000000 ] - [ -0.0029108100000000, 0.0002319000000000, -0.0002692500000000 ] - [ -0.0126301800000000, 0.0041502300000000, -0.0132734400000000 ] - [ -0.0037663700000000, 0.0004348200000000, 0.0062842000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0244866100000000, -0.0244866100000000, -0.1903958200000000 ] - [ 0.0002907000000000, 0.0002907000000000, 0.0058303800000000 ] - [ 0.0001221500000000, -0.0002949200000000, 0.0030845800000000 ] - [ -0.0005865000000000, 0.0004284300000000, -0.0032263000000000 ] - [ 0.0014482200000000, 0.0014482200000000, -0.0071548100000000 ] - [ -0.0007846300000000, -0.0007846300000000, 0.0029396200000000 ] - [ -0.0002949200000000, 0.0001221500000000, 0.0030845800000000 ] - [ 0.0004284300000000, -0.0005865000000000, -0.0032263000000000 ] - [ -0.0005405100000000, -0.0008954100000000, -0.0033602300000000 ] - [ 0.0016990000000000, 0.0003567500000000, 0.0061878800000000 ] - [ 0.0005907800000000, -0.0035375600000000, 0.0254299400000000 ] - [ 0.0009678000000000, -0.0017721500000000, -0.0051809700000000 ] - [ 0.0008748000000000, -0.0024722600000000, 0.0019620600000000 ] - [ 0.0004790900000000, 0.0007584300000000, -0.0021426500000000 ] - [ -0.0035375600000000, 0.0005907800000000, 0.0254299400000000 ] - [ -0.0017721500000000, 0.0009678000000000, -0.0051809700000000 ] - [ -0.0008954100000000, -0.0005405100000000, -0.0033602300000000 ] - [ 0.0003567500000000, 0.0016990000000000, 0.0061878800000000 ] - [ 0.0006126700000000, 0.0003761400000000, -0.0029633600000000 ] - [ -0.0022636000000000, -0.0004144000000000, 0.0053279100000000 ] - [ 0.0007177100000000, 0.0007177100000000, -0.0033943700000000 ] - [ -0.0009843500000000, -0.0009843500000000, 0.0031226200000000 ] - [ 0.0236376800000000, 0.0236376800000000, 0.0337267700000000 ] - [ 0.0009703900000000, 0.0009703900000000, -0.0047987100000000 ] - [ -0.0001508200000000, 0.0012762900000000, 0.0015581800000000 ] - [ -0.0010645300000000, -0.0016211400000000, -0.0028181100000000 ] - [ -0.0005434000000000, -0.0005434000000000, -0.0031467900000000 ] - [ 0.0023238000000000, 0.0023238000000000, 0.0047422200000000 ] - [ 0.0001065500000000, 0.0001065500000000, -0.0072757700000000 ] - [ 0.0023456200000000, 0.0023456200000000, 0.0851170800000000 ] - [ 0.0012762900000000, -0.0001508200000000, 0.0015581800000000 ] - [ -0.0016211400000000, -0.0010645300000000, -0.0028181100000000 ] - [ 0.0003761400000000, 0.0006126700000000, -0.0029633600000000 ] - [ -0.0004144000000000, -0.0022636000000000, 0.0053279100000000 ] - [ -0.0024722600000000, 0.0008748000000000, 0.0019620600000000 ] - [ 0.0007584300000000, 0.0004790900000000, -0.0021426500000000 ] - [ 0.0005268300000000, 0.0003426600000000, -0.0169916800000000 ] - [ 0.0011612800000000, -0.0001997100000000, 0.0054481600000000 ] - [ 0.0003426600000000, 0.0005268300000000, -0.0169916800000000 ] - [ -0.0001997100000000, 0.0011612800000000, 0.0054481600000000 ] - [ -0.0019256300000000, 0.0114312900000000, 0.0110178900000000 ] - [ 0.0014690100000000, -0.0147444400000000, 0.0066277300000000 ] - [ -0.0094671700000000, -0.0094671700000000, 0.0108756900000000 ] - [ 0.0119839600000000, 0.0119839600000000, 0.0082517900000000 ] - [ 0.0008541400000000, 0.0008541400000000, 0.0023372000000000 ] - [ 0.0005976000000000, 0.0005976000000000, -0.0006991400000000 ] - [ 0.0114312900000000, -0.0019256300000000, 0.0110178900000000 ] - [ -0.0147444400000000, 0.0014690100000000, 0.0066277300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0246273100000000, 0.0246273100000000, 0.1971884800000000 ] - [ -0.0002905000000000, -0.0002905000000000, -0.0057910500000000 ] - [ -0.0001189500000000, 0.0002930100000000, -0.0031189100000000 ] - [ 0.0005905400000000, -0.0004289300000000, 0.0032261900000000 ] - [ -0.0014617200000000, -0.0014617200000000, 0.0072422400000000 ] - [ 0.0007890000000000, 0.0007890000000000, -0.0029334600000000 ] - [ 0.0002930100000000, -0.0001189500000000, -0.0031189100000000 ] - [ -0.0004289300000000, 0.0005905400000000, 0.0032261900000000 ] - [ 0.0005710700000000, 0.0009355700000000, 0.0034234500000000 ] - [ -0.0016713500000000, -0.0003085100000000, -0.0061611600000000 ] - [ -0.0003956500000000, 0.0029600100000000, -0.0251801900000000 ] - [ -0.0009299900000000, 0.0017423300000000, 0.0051398300000000 ] - [ -0.0008489400000000, 0.0024491500000000, -0.0020262600000000 ] - [ -0.0004518000000000, -0.0008007900000000, 0.0021056500000000 ] - [ 0.0029600100000000, -0.0003956500000000, -0.0251801900000000 ] - [ 0.0017423300000000, -0.0009299900000000, 0.0051398300000000 ] - [ 0.0009355700000000, 0.0005710700000000, 0.0034234500000000 ] - [ -0.0003085100000000, -0.0016713500000000, -0.0061611600000000 ] - [ -0.0006531900000000, -0.0004087700000000, 0.0030289000000000 ] - [ 0.0022358500000000, 0.0003794000000000, -0.0053055000000000 ] - [ -0.0007168200000000, -0.0007168200000000, 0.0032820400000000 ] - [ 0.0009831800000000, 0.0009831800000000, -0.0032628500000000 ] - [ -0.0231682600000000, -0.0231682600000000, -0.0336830800000000 ] - [ -0.0009675400000000, -0.0009675400000000, 0.0049241400000000 ] - [ 0.0001748400000000, -0.0013037800000000, -0.0015358900000000 ] - [ 0.0010903800000000, 0.0016094800000000, 0.0028598500000000 ] - [ 0.0005216800000000, 0.0005216800000000, 0.0031363600000000 ] - [ -0.0023690600000000, -0.0023690600000000, -0.0047848500000000 ] - [ -0.0000822800000000, -0.0000822800000000, 0.0072035500000000 ] - [ -0.0026210100000000, -0.0026210100000000, -0.0924737900000000 ] - [ -0.0013037800000000, 0.0001748400000000, -0.0015358900000000 ] - [ 0.0016094800000000, 0.0010903800000000, 0.0028598500000000 ] - [ -0.0004087700000000, -0.0006531900000000, 0.0030289000000000 ] - [ 0.0003794000000000, 0.0022358500000000, -0.0053055000000000 ] - [ 0.0024491500000000, -0.0008489400000000, -0.0020262600000000 ] - [ -0.0008007900000000, -0.0004518000000000, 0.0021056500000000 ] - [ -0.0004473200000000, -0.0003665100000000, 0.0171059300000000 ] - [ -0.0011689100000000, 0.0002007100000000, -0.0054736800000000 ] - [ -0.0003665100000000, -0.0004473200000000, 0.0171059300000000 ] - [ 0.0002007100000000, -0.0011689100000000, -0.0054736800000000 ] - [ 0.0019239300000000, -0.0113077100000000, -0.0109975000000000 ] - [ -0.0014778100000000, 0.0148159300000000, -0.0066677900000000 ] - [ 0.0093716300000000, 0.0093716300000000, -0.0108853500000000 ] - [ -0.0120425000000000, -0.0120425000000000, -0.0083212500000000 ] - [ -0.0008611000000000, -0.0008611000000000, -0.0023724700000000 ] - [ -0.0005953100000000, -0.0005953100000000, 0.0006854800000000 ] - [ -0.0113077100000000, 0.0019239300000000, -0.0109975000000000 ] - [ 0.0148159300000000, -0.0014778100000000, -0.0066677900000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006012700000000, -0.0004217800000000, -0.0005484000000000 ] - [ 0.0022027700000000, -0.0017719500000000, 0.0016982300000000 ] - [ 0.0163766300000000, -0.0011862400000000, -0.0025931400000000 ] - [ 0.0003435900000000, 0.0005181100000000, -0.0017692700000000 ] - [ -0.0002236900000000, 0.0007439700000000, -0.0003847300000000 ] - [ -0.0023808600000000, 0.0044855900000000, 0.0004054500000000 ] - [ -0.0103081400000000, 0.0028948500000000, -0.0008853500000000 ] - [ -0.0003440200000000, 0.0000234700000000, -0.0004727400000000 ] - [ -0.2191495600000000, -0.0596528200000000, -0.0793859100000000 ] - [ -0.0009906100000000, -0.0002380300000000, 0.0004052600000000 ] - [ -0.0018272600000000, 0.0007504900000000, -0.0003397300000000 ] - [ -0.0038366100000000, 0.0053339600000000, 0.0048380000000000 ] - [ 0.0009259500000000, 0.0003420200000000, 0.0000612000000000 ] - [ 0.0029256700000000, -0.0005690400000000, -0.0011520500000000 ] - [ -0.0007466400000000, -0.0020914900000000, 0.0015446300000000 ] - [ -0.0011234900000000, 0.0013321700000000, -0.0009768100000000 ] - [ 0.0039816600000000, 0.0017337300000000, -0.0003836000000000 ] - [ 0.0005319300000000, 0.0001971300000000, 0.0004966300000000 ] - [ 0.0107589300000000, 0.0145093900000000, -0.0005459000000000 ] - [ 0.0002822500000000, 0.0002722900000000, 0.0007622800000000 ] - [ 0.0381573900000000, -0.0089406500000000, -0.0008558700000000 ] - [ 0.0007099700000000, -0.0002293300000000, 0.0008517700000000 ] - [ -0.0018165600000000, 0.0007463500000000, 0.0008819600000000 ] - [ -0.0005758400000000, -0.0005210100000000, 0.0005305000000000 ] - [ 0.0028715500000000, -0.0001834600000000, 0.0001389500000000 ] - [ 0.0028942000000000, -0.0003636800000000, -0.0001192900000000 ] - [ 0.0042058700000000, -0.0045837400000000, -0.0022384200000000 ] - [ 0.0001339600000000, -0.0005308900000000, 0.0009000800000000 ] - [ -0.0030764500000000, 0.0004054800000000, -0.0013056300000000 ] - [ -0.0006397100000000, 0.0004051400000000, 0.0007148900000000 ] - [ 0.0016833100000000, 0.0017753200000000, 0.0062109800000000 ] - [ 0.0033988900000000, 0.0021857700000000, -0.0123402100000000 ] - [ 0.0234850100000000, 0.0101241000000000, 0.0023937600000000 ] - [ 0.0002817900000000, 0.0001519800000000, 0.0006257800000000 ] - [ 0.0006888400000000, -0.0007532900000000, -0.0012755300000000 ] - [ 0.0093980400000000, -0.0053795900000000, 0.0127801700000000 ] - [ -0.0012598600000000, -0.0004436900000000, -0.0010646300000000 ] - [ -0.0023540800000000, -0.0046671000000000, 0.0046981500000000 ] - [ 0.0008871900000000, -0.0004518400000000, 0.0004500200000000 ] - [ 0.1168055900000000, 0.0435605100000000, 0.0732031700000000 ] - [ 0.0108652500000000, -0.0009982600000000, -0.0013661100000000 ] - [ 0.0053508700000000, -0.0005956000000000, -0.0008184800000000 ] - [ 0.0069626300000000, 0.0049613000000000, -0.0041578900000000 ] - [ 0.0022578400000000, 0.0023808700000000, 0.0007019200000000 ] - [ -0.0101865300000000, -0.0006615000000000, -0.0011293300000000 ] - [ -0.0066525700000000, -0.0006808400000000, -0.0013255700000000 ] - [ -0.0006337200000000, -0.0031251600000000, 0.0039700100000000 ] - [ -0.0018426100000000, -0.0007930100000000, -0.0018292000000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006025200000000, 0.0004227400000000, 0.0005660200000000 ] - [ -0.0022049800000000, 0.0017895100000000, -0.0016728600000000 ] - [ -0.0186805600000000, 0.0004827800000000, 0.0039257900000000 ] - [ -0.0003475900000000, -0.0005161600000000, 0.0017427800000000 ] - [ 0.0002280700000000, -0.0007410600000000, 0.0004033400000000 ] - [ 0.0023832500000000, -0.0044631900000000, -0.0003887000000000 ] - [ 0.0102740400000000, -0.0028950200000000, 0.0008361900000000 ] - [ 0.0003462900000000, -0.0000259900000000, 0.0004560900000000 ] - [ 0.2175755300000000, 0.0575520300000000, 0.0735191800000000 ] - [ 0.0010188000000000, 0.0002754400000000, -0.0003581700000000 ] - [ 0.0018579400000000, -0.0007870700000000, 0.0003023700000000 ] - [ 0.0038076000000000, -0.0053478900000000, -0.0048766900000000 ] - [ -0.0008881800000000, -0.0003859800000000, -0.0001198200000000 ] - [ -0.0028850100000000, 0.0005307200000000, 0.0011081700000000 ] - [ 0.0007327500000000, 0.0021562400000000, -0.0015901900000000 ] - [ 0.0010983600000000, -0.0012976100000000, 0.0009326700000000 ] - [ -0.0039285000000000, -0.0016932800000000, 0.0004327100000000 ] - [ -0.0004911000000000, -0.0001584900000000, -0.0004468600000000 ] - [ -0.0108632300000000, -0.0146877900000000, 0.0005991100000000 ] - [ -0.0003206000000000, -0.0003069300000000, -0.0007100500000000 ] - [ -0.0387355400000000, 0.0090626200000000, 0.0007726500000000 ] - [ -0.0007076200000000, 0.0002312500000000, -0.0009698400000000 ] - [ 0.0017828800000000, -0.0007352300000000, -0.0007498700000000 ] - [ 0.0005632800000000, 0.0005056900000000, -0.0004091000000000 ] - [ -0.0028329300000000, 0.0001701900000000, -0.0001281800000000 ] - [ -0.0028661200000000, 0.0003474700000000, 0.0001664000000000 ] - [ -0.0042094200000000, 0.0045001100000000, 0.0021988400000000 ] - [ -0.0001565500000000, 0.0005049500000000, -0.0009108900000000 ] - [ 0.0030858800000000, -0.0003902500000000, 0.0012810500000000 ] - [ 0.0006599300000000, -0.0003882900000000, -0.0007359100000000 ] - [ -0.0016808000000000, -0.0017674600000000, -0.0062371300000000 ] - [ -0.0033538900000000, -0.0021666800000000, 0.0123285500000000 ] - [ -0.0231452500000000, -0.0099294500000000, -0.0023511700000000 ] - [ -0.0003166200000000, -0.0001873800000000, -0.0005755100000000 ] - [ -0.0007421200000000, 0.0007843800000000, 0.0012220500000000 ] - [ -0.0093334600000000, 0.0053069400000000, -0.0125941100000000 ] - [ 0.0012467700000000, 0.0004469400000000, 0.0010650800000000 ] - [ 0.0023308500000000, 0.0046488300000000, -0.0047124900000000 ] - [ -0.0008801300000000, 0.0004469900000000, -0.0004573100000000 ] - [ -0.1125488300000000, -0.0410536400000000, -0.0688983300000000 ] - [ -0.0108566100000000, 0.0011263000000000, 0.0014788200000000 ] - [ -0.0053304400000000, 0.0005943200000000, 0.0008369300000000 ] - [ -0.0071099600000000, -0.0048501800000000, 0.0040391700000000 ] - [ -0.0022791600000000, -0.0023792100000000, -0.0007102600000000 ] - [ 0.0101563000000000, 0.0006952900000000, 0.0011701700000000 ] - [ 0.0066273400000000, 0.0006800200000000, 0.0012919600000000 ] - [ 0.0006638500000000, 0.0030933800000000, -0.0039145200000000 ] - [ 0.0018580100000000, 0.0007991000000000, 0.0018418900000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007095900000000, -0.0019400400000000, -0.0008902700000000 ] - [ 0.0010265700000000, -0.0059805400000000, 0.0003237700000000 ] - [ -0.0009518700000000, 0.0196580000000000, -0.0004903200000000 ] - [ 0.0001307100000000, 0.0003213100000000, -0.0009524800000000 ] - [ 0.0007808900000000, 0.0009888900000000, -0.0006077400000000 ] - [ 0.0007210800000000, -0.0013827200000000, 0.0022426000000000 ] - [ -0.0024151100000000, -0.0025068700000000, -0.0024700800000000 ] - [ -0.0002971100000000, 0.0000731900000000, 0.0007712000000000 ] - [ -0.0587276300000000, -0.0974656100000000, -0.0498688900000000 ] - [ -0.0002367400000000, -0.0007514800000000, 0.0003256100000000 ] - [ 0.0009488200000000, 0.0006916600000000, -0.0021985900000000 ] - [ 0.0048236600000000, 0.0093664900000000, 0.0136910300000000 ] - [ -0.0003433400000000, 0.0000877600000000, 0.0001112000000000 ] - [ 0.0005607100000000, 0.0010291300000000, -0.0016422700000000 ] - [ 0.0020939300000000, 0.0047336800000000, 0.0004793500000000 ] - [ -0.0013393200000000, 0.0025672700000000, -0.0005436600000000 ] - [ 0.0005764300000000, 0.0039628700000000, 0.0003617400000000 ] - [ 0.0004112900000000, 0.0005274300000000, 0.0006032200000000 ] - [ 0.0147290500000000, 0.0107534900000000, -0.0014426000000000 ] - [ -0.0001424600000000, 0.0002854100000000, 0.0000490100000000 ] - [ -0.0076478600000000, -0.0056663400000000, -0.0002791400000000 ] - [ 0.0000575100000000, -0.0010818500000000, 0.0000994600000000 ] - [ -0.0043753500000000, 0.0037380800000000, 0.0039738300000000 ] - [ 0.0001149300000000, 0.0036162200000000, -0.0009147700000000 ] - [ -0.0020813700000000, -0.0008466400000000, -0.0012814300000000 ] - [ 0.0007235700000000, -0.0001945100000000, 0.0013107000000000 ] - [ -0.0049703400000000, 0.0029637500000000, 0.0004553700000000 ] - [ -0.0001288200000000, 0.0004394700000000, 0.0004272100000000 ] - [ 0.0004125700000000, 0.0105092000000000, -0.0027440700000000 ] - [ -0.0001925200000000, 0.0014373700000000, 0.0013522400000000 ] - [ 0.0026200800000000, -0.0041710500000000, 0.0028056300000000 ] - [ 0.0026390500000000, -0.0040969900000000, -0.0044639400000000 ] - [ 0.0100463200000000, 0.0025180400000000, 0.0008562900000000 ] - [ 0.0001533100000000, -0.0006401000000000, 0.0000382500000000 ] - [ -0.0009428000000000, -0.0018150700000000, 0.0009728000000000 ] - [ -0.0048313700000000, -0.0037719100000000, -0.0043182800000000 ] - [ -0.0000859400000000, -0.0008240300000000, -0.0007170100000000 ] - [ -0.0003004000000000, -0.0069282300000000, 0.0042677800000000 ] - [ -0.0002580800000000, 0.0023781000000000, 0.0002059100000000 ] - [ 0.0413820600000000, 0.0396437200000000, 0.0295560800000000 ] - [ 0.0034181800000000, 0.0157365100000000, 0.0063159300000000 ] - [ 0.0002820000000000, -0.0015305300000000, 0.0020991100000000 ] - [ 0.0023097800000000, 0.0043272700000000, 0.0038857500000000 ] - [ 0.0037102100000000, 0.0012088200000000, -0.0030808900000000 ] - [ -0.0006903100000000, 0.0061878100000000, 0.0005499900000000 ] - [ -0.0001118900000000, 0.0013719600000000, 0.0005451000000000 ] - [ -0.0004075600000000, -0.0065174100000000, 0.0023841800000000 ] - [ -0.0024849000000000, -0.0030109400000000, -0.0021539300000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007168900000000, 0.0019601300000000, 0.0009333800000000 ] - [ -0.0010344400000000, 0.0059921900000000, -0.0003500600000000 ] - [ 0.0006766500000000, -0.0196916600000000, 0.0005029900000000 ] - [ -0.0001328700000000, -0.0003172300000000, 0.0009528000000000 ] - [ -0.0007968600000000, -0.0010067400000000, 0.0006489900000000 ] - [ -0.0007309000000000, 0.0013349200000000, -0.0022660000000000 ] - [ 0.0024346600000000, 0.0025297300000000, 0.0024605400000000 ] - [ 0.0003008800000000, -0.0000715400000000, -0.0007804600000000 ] - [ 0.0584170300000000, 0.0984062500000000, 0.0505971000000000 ] - [ 0.0002737200000000, 0.0007910400000000, -0.0002896600000000 ] - [ -0.0009039800000000, -0.0007365800000000, 0.0021354100000000 ] - [ -0.0047217600000000, -0.0093620600000000, -0.0135768700000000 ] - [ 0.0003848900000000, -0.0001201200000000, -0.0001682700000000 ] - [ -0.0005370100000000, -0.0010508300000000, 0.0016171700000000 ] - [ -0.0021547400000000, -0.0047096900000000, -0.0005505200000000 ] - [ 0.0012949600000000, -0.0025248400000000, 0.0005013400000000 ] - [ -0.0005454100000000, -0.0039422100000000, -0.0003056700000000 ] - [ -0.0003736200000000, -0.0004923800000000, -0.0005679400000000 ] - [ -0.0149669300000000, -0.0108677600000000, 0.0015065500000000 ] - [ 0.0000995800000000, -0.0003142000000000, -0.0000187300000000 ] - [ 0.0077548700000000, 0.0055935700000000, 0.0001804000000000 ] - [ -0.0000614700000000, 0.0010768800000000, -0.0002394700000000 ] - [ 0.0044424200000000, -0.0037728100000000, -0.0039140800000000 ] - [ -0.0001007500000000, -0.0036127200000000, 0.0010585500000000 ] - [ 0.0020781000000000, 0.0008209800000000, 0.0013006500000000 ] - [ -0.0007059000000000, 0.0001596500000000, -0.0012955900000000 ] - [ 0.0050032000000000, -0.0029686800000000, -0.0004615400000000 ] - [ 0.0001107200000000, -0.0004403100000000, -0.0004774300000000 ] - [ -0.0003791300000000, -0.0104384800000000, 0.0027273200000000 ] - [ 0.0002090800000000, -0.0014149100000000, -0.0013930200000000 ] - [ -0.0026643000000000, 0.0042251600000000, -0.0028150900000000 ] - [ -0.0025984600000000, 0.0041640400000000, 0.0043889000000000 ] - [ -0.0100040100000000, -0.0025895700000000, -0.0008014300000000 ] - [ -0.0001853400000000, 0.0005965500000000, -0.0000061400000000 ] - [ 0.0009094700000000, 0.0018714200000000, -0.0010247600000000 ] - [ 0.0047120100000000, 0.0038768100000000, 0.0042027100000000 ] - [ 0.0000999800000000, 0.0008134000000000, 0.0007466700000000 ] - [ 0.0003177000000000, 0.0069341600000000, -0.0043009600000000 ] - [ 0.0002545100000000, -0.0023701500000000, -0.0001861300000000 ] - [ -0.0406907600000000, -0.0399260900000000, -0.0291239700000000 ] - [ -0.0034273300000000, -0.0166767100000000, -0.0070984700000000 ] - [ -0.0002823300000000, 0.0014896000000000, -0.0020682900000000 ] - [ -0.0024627900000000, -0.0040344700000000, -0.0041581500000000 ] - [ -0.0037086000000000, -0.0011768300000000, 0.0030860700000000 ] - [ 0.0007017100000000, -0.0062122200000000, -0.0005867200000000 ] - [ 0.0001268000000000, -0.0013645400000000, -0.0005143400000000 ] - [ 0.0003682700000000, 0.0065497200000000, -0.0023870700000000 ] - [ 0.0024816200000000, 0.0030201500000000, 0.0021793000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002571900000000, 0.0001428400000000, -0.0033771700000000 ] - [ 0.0017961300000000, -0.0033446800000000, 0.0061938200000000 ] - [ 0.0002025900000000, 0.0007054500000000, 0.0254012800000000 ] - [ 0.0000007300000000, 0.0006554100000000, -0.0051688700000000 ] - [ 0.0010574900000000, -0.0002667100000000, -0.0029828200000000 ] - [ -0.0018507900000000, 0.0039193400000000, 0.0053402300000000 ] - [ -0.0000062200000000, -0.0003354100000000, 0.0020062300000000 ] - [ 0.0003148000000000, -0.0002664800000000, -0.0021400400000000 ] - [ -0.0775497100000000, -0.0506185300000000, -0.1438461500000000 ] - [ 0.0004027000000000, 0.0003197800000000, 0.0036640300000000 ] - [ -0.0009835500000000, -0.0012609000000000, 0.0038506900000000 ] - [ 0.0043067000000000, 0.0127611500000000, 0.0079457600000000 ] - [ -0.0000712900000000, 0.0001255900000000, 0.0011136100000000 ] - [ 0.0011573100000000, -0.0016499500000000, -0.0019670300000000 ] - [ 0.0015453200000000, -0.0004980900000000, 0.0043101600000000 ] - [ -0.0009770800000000, 0.0005351800000000, -0.0016996200000000 ] - [ 0.0003429000000000, -0.0003902900000000, -0.0023755600000000 ] - [ 0.0006002600000000, 0.0004934300000000, 0.0023187800000000 ] - [ 0.0014906600000000, 0.0005893700000000, -0.0061400800000000 ] - [ -0.0000490100000000, -0.0007597000000000, 0.0038835500000000 ] - [ -0.0009362100000000, 0.0001089500000000, -0.0083551500000000 ] - [ 0.0002672400000000, 0.0002001600000000, 0.0040437400000000 ] - [ -0.0032585300000000, 0.0013553600000000, 0.0041121700000000 ] - [ 0.0004641600000000, 0.0002614300000000, -0.0015774800000000 ] - [ 0.0019303800000000, 0.0003381400000000, 0.0014358600000000 ] - [ 0.0002706200000000, 0.0009871800000000, -0.0010668000000000 ] - [ -0.0023195900000000, 0.0008981000000000, -0.0042337800000000 ] - [ -0.0001246600000000, -0.0008320700000000, 0.0037210500000000 ] - [ -0.0012449700000000, 0.0006011100000000, -0.0054415300000000 ] - [ 0.0000765200000000, 0.0001198600000000, 0.0039131600000000 ] - [ 0.0071595800000000, 0.0016453900000000, 0.0095063200000000 ] - [ -0.0127229400000000, -0.0038416400000000, 0.0149183300000000 ] - [ -0.0024212500000000, -0.0008647900000000, -0.0061732800000000 ] - [ -0.0006205400000000, -0.0000361300000000, 0.0029989700000000 ] - [ -0.0021683400000000, 0.0003355300000000, 0.0038505700000000 ] - [ 0.0137161800000000, -0.0048783700000000, 0.0079402600000000 ] - [ -0.0018684600000000, 0.0004139000000000, -0.0045186400000000 ] - [ 0.0002831700000000, 0.0008698200000000, 0.0048306200000000 ] - [ 0.0007150600000000, 0.0001985600000000, -0.0071824500000000 ] - [ 0.0712516400000000, 0.0312207400000000, 0.0810406400000000 ] - [ 0.0016548200000000, 0.0076766100000000, 0.0116532500000000 ] - [ -0.0001071600000000, 0.0039014300000000, -0.0062029600000000 ] - [ -0.0029839500000000, 0.0027716300000000, 0.0044778900000000 ] - [ 0.0030233700000000, -0.0030085500000000, -0.0055130900000000 ] - [ -0.0002094000000000, -0.0001441700000000, 0.0026718500000000 ] - [ -0.0004829900000000, -0.0003664400000000, -0.0051339400000000 ] - [ 0.0021162300000000, 0.0001220600000000, 0.0018462300000000 ] - [ -0.0029327200000000, -0.0009106300000000, -0.0038926100000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002613300000000, -0.0001454400000000, 0.0034038900000000 ] - [ -0.0017874200000000, 0.0033462900000000, -0.0061609400000000 ] - [ -0.0008866200000000, -0.0008994800000000, -0.0252040800000000 ] - [ -0.0000054000000000, -0.0006531100000000, 0.0051541800000000 ] - [ -0.0010654000000000, 0.0002712500000000, 0.0030049800000000 ] - [ 0.0018561100000000, -0.0039213800000000, -0.0052975400000000 ] - [ 0.0000324400000000, 0.0003603200000000, -0.0019790600000000 ] - [ -0.0003116000000000, 0.0002610100000000, 0.0021137200000000 ] - [ 0.0753310500000000, 0.0498562300000000, 0.1426966200000000 ] - [ -0.0003710200000000, -0.0002833900000000, -0.0036189400000000 ] - [ 0.0010263100000000, 0.0012525400000000, -0.0039167200000000 ] - [ -0.0042085200000000, -0.0125994500000000, -0.0079090700000000 ] - [ 0.0000958000000000, -0.0001607800000000, -0.0011456300000000 ] - [ -0.0011222700000000, 0.0016070100000000, 0.0019053000000000 ] - [ -0.0015776500000000, 0.0005375900000000, -0.0043707900000000 ] - [ 0.0009408600000000, -0.0004957400000000, 0.0016431100000000 ] - [ -0.0003176600000000, 0.0004111000000000, 0.0024292000000000 ] - [ -0.0005671800000000, -0.0004668000000000, -0.0022716100000000 ] - [ -0.0014683200000000, -0.0005525000000000, 0.0062074700000000 ] - [ 0.0000110800000000, 0.0007278800000000, -0.0038405800000000 ] - [ 0.0010787000000000, -0.0001325100000000, 0.0082529800000000 ] - [ -0.0002683000000000, -0.0001935900000000, -0.0041634500000000 ] - [ 0.0032714500000000, -0.0013559100000000, -0.0040002800000000 ] - [ -0.0004632200000000, -0.0002537800000000, 0.0016878100000000 ] - [ -0.0019162000000000, -0.0003628600000000, -0.0013967600000000 ] - [ -0.0002516500000000, -0.0010082400000000, 0.0010704100000000 ] - [ 0.0022877700000000, -0.0008973300000000, 0.0042269100000000 ] - [ 0.0001043400000000, 0.0008070300000000, -0.0037537100000000 ] - [ 0.0012730100000000, -0.0006164000000000, 0.0054473100000000 ] - [ -0.0000554200000000, -0.0000982100000000, -0.0039462600000000 ] - [ -0.0072824400000000, -0.0016550900000000, -0.0095699400000000 ] - [ 0.0125235100000000, 0.0038014300000000, -0.0147316900000000 ] - [ 0.0023435400000000, 0.0007873400000000, 0.0062084500000000 ] - [ 0.0005934700000000, 0.0000032500000000, -0.0029526900000000 ] - [ 0.0021569900000000, -0.0003151000000000, -0.0039155600000000 ] - [ -0.0135619000000000, 0.0048254100000000, -0.0079147800000000 ] - [ 0.0018815100000000, -0.0004137400000000, 0.0045198000000000 ] - [ -0.0002850500000000, -0.0008873900000000, -0.0047924300000000 ] - [ -0.0007245200000000, -0.0002015100000000, 0.0072057400000000 ] - [ -0.0683576300000000, -0.0299061100000000, -0.0799236100000000 ] - [ -0.0016292500000000, -0.0082195100000000, -0.0119142500000000 ] - [ 0.0001053000000000, -0.0038933400000000, 0.0062212900000000 ] - [ 0.0028462400000000, -0.0025738400000000, -0.0046612100000000 ] - [ -0.0030220600000000, 0.0029955500000000, 0.0055120600000000 ] - [ 0.0002097500000000, 0.0001318200000000, -0.0027409100000000 ] - [ 0.0004900000000000, 0.0003654900000000, 0.0051352300000000 ] - [ -0.0021385300000000, -0.0001033900000000, -0.0018701400000000 ] - [ 0.0029246600000000, 0.0009173900000000, 0.0039161700000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010763900000000, -0.0005402000000000, 0.0007321700000000 ] - [ -0.0011113800000000, -0.0004869700000000, -0.0009747300000000 ] - [ 0.0542713700000000, -0.0364780400000000, 0.0241289800000000 ] - [ 0.0004130800000000, -0.0004498500000000, 0.0009572900000000 ] - [ -0.0010687200000000, -0.0005414000000000, -0.0007028800000000 ] - [ -0.0011220800000000, -0.0004594300000000, 0.0009935200000000 ] - [ 0.0527009500000000, -0.0341297600000000, -0.0226966400000000 ] - [ 0.0004138700000000, -0.0004455900000000, -0.0009809000000000 ] - [ 0.0387754600000000, -0.0078044800000000, -0.0010086900000000 ] - [ 0.0007221600000000, 0.0000762000000000, 0.0002925000000000 ] - [ 0.0037618300000000, -0.0007506900000000, -0.0013765600000000 ] - [ 0.0036267900000000, 0.0005104700000000, -0.0002598800000000 ] - [ -0.0017827700000000, 0.0043697300000000, 0.0032298800000000 ] - [ -0.0005427600000000, -0.0001351100000000, -0.0005005400000000 ] - [ -0.0018186800000000, 0.0044478800000000, -0.0033055500000000 ] - [ -0.0005950300000000, -0.0000816400000000, 0.0004279600000000 ] - [ -0.0055591900000000, -0.0090658600000000, 0.0001655400000000 ] - [ -0.0010587100000000, -0.0002149300000000, 0.0002236900000000 ] - [ -0.0056967200000000, -0.0089318000000000, -0.0000804100000000 ] - [ -0.0010982600000000, -0.0002465300000000, -0.0001698900000000 ] - [ -0.2008518200000000, 0.1031834000000000, -0.0009698900000000 ] - [ -0.0010579500000000, 0.0005406500000000, -0.0000663100000000 ] - [ 0.0018835100000000, -0.0000001300000000, 0.0000602500000000 ] - [ 0.0011324100000000, 0.0000000100000000, 0.0000662900000000 ] - [ -0.0027798200000000, -0.0032354600000000, 0.0038684100000000 ] - [ -0.0002242700000000, -0.0057086600000000, -0.0107861400000000 ] - [ 0.0038754400000000, 0.0015587500000000, -0.0009711600000000 ] - [ 0.0007620400000000, -0.0002259300000000, 0.0004609300000000 ] - [ 0.0038762600000000, 0.0016050300000000, 0.0009411400000000 ] - [ 0.0007836900000000, -0.0002030700000000, -0.0004791700000000 ] - [ -0.0028068800000000, -0.0032190000000000, -0.0038625200000000 ] - [ -0.0003397100000000, -0.0056927900000000, 0.0107646400000000 ] - [ 0.0381163000000000, -0.0076020000000000, 0.0010125300000000 ] - [ 0.0006965500000000, 0.0000418900000000, -0.0002445100000000 ] - [ 0.0037513700000000, -0.0007298300000000, 0.0013359000000000 ] - [ 0.0036033200000000, 0.0005192600000000, 0.0002502900000000 ] - [ 0.0049371900000000, 0.0001679200000000, 0.0000060000000000 ] - [ 0.0039316100000000, 0.0015084600000000, 0.0000368600000000 ] - [ -0.0019839700000000, 0.0020360700000000, 0.0000033300000000 ] - [ -0.0171044100000000, -0.0087854100000000, -0.0000550900000000 ] - [ -0.0031203700000000, 0.0033411600000000, 0.0026736200000000 ] - [ -0.0024021100000000, 0.0014293800000000, -0.0011075200000000 ] - [ 0.0174027000000000, 0.0051089400000000, -0.0099832300000000 ] - [ 0.0021038000000000, -0.0019136900000000, -0.0028146600000000 ] - [ 0.0171594600000000, 0.0048216700000000, 0.0094731800000000 ] - [ 0.0020714500000000, -0.0019294100000000, 0.0028060200000000 ] - [ -0.0031539100000000, 0.0033115400000000, -0.0026433700000000 ] - [ -0.0024166700000000, 0.0014292200000000, 0.0011293200000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006575800000000, 0.0006575800000000, -0.0033241800000000 ] - [ -0.0005953700000000, -0.0005953700000000, 0.0032008500000000 ] - [ 0.0157767200000000, -0.0157767200000000, 0.0336610900000000 ] - [ -0.0006458200000000, 0.0006458200000000, -0.0048645400000000 ] - [ -0.0006575800000000, -0.0006575800000000, -0.0033241800000000 ] - [ 0.0005953700000000, 0.0005953700000000, 0.0032008500000000 ] - [ -0.0157767200000000, 0.0157767200000000, 0.0336610900000000 ] - [ 0.0006458200000000, -0.0006458200000000, -0.0048645400000000 ] - [ -0.0008919600000000, -0.0001809300000000, -0.0082565600000000 ] - [ 0.0009219200000000, 0.0001939500000000, 0.0041253100000000 ] - [ -0.0039086300000000, 0.0008030600000000, 0.0040200500000000 ] - [ 0.0010131900000000, 0.0004526700000000, -0.0016738100000000 ] - [ -0.0008030600000000, 0.0039086300000000, 0.0040200500000000 ] - [ -0.0004526700000000, -0.0010131900000000, -0.0016738100000000 ] - [ 0.0008030600000000, -0.0039086300000000, 0.0040200500000000 ] - [ 0.0004526700000000, 0.0010131900000000, -0.0016738100000000 ] - [ -0.0001809300000000, -0.0008919600000000, -0.0082565600000000 ] - [ 0.0001939500000000, 0.0009219200000000, 0.0041253100000000 ] - [ 0.0001809300000000, 0.0008919600000000, -0.0082565600000000 ] - [ -0.0001939500000000, -0.0009219200000000, 0.0041253100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1377894500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044271200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013790300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022563700000000 ] - [ 0.0036824000000000, -0.0036824000000000, 0.0074170100000000 ] - [ -0.0137039100000000, 0.0137039100000000, 0.0210024900000000 ] - [ 0.0016937800000000, 0.0016937800000000, -0.0044419500000000 ] - [ 0.0003188300000000, 0.0003188300000000, 0.0031866400000000 ] - [ -0.0016937800000000, -0.0016937800000000, -0.0044419500000000 ] - [ -0.0003188300000000, -0.0003188300000000, 0.0031866400000000 ] - [ -0.0036824000000000, 0.0036824000000000, 0.0074170100000000 ] - [ 0.0137039100000000, -0.0137039100000000, 0.0210024900000000 ] - [ 0.0008919600000000, 0.0001809300000000, -0.0082565600000000 ] - [ -0.0009219200000000, -0.0001939500000000, 0.0041253100000000 ] - [ 0.0039086300000000, -0.0008030600000000, 0.0040200500000000 ] - [ -0.0010131900000000, -0.0004526700000000, -0.0016738100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056794000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045733700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056794000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045733700000000 ] - [ 0.0006285200000000, -0.0006285200000000, 0.0031642100000000 ] - [ -0.0026969600000000, 0.0026969600000000, -0.0037862700000000 ] - [ -0.0115262500000000, -0.0115262500000000, 0.0263365300000000 ] - [ -0.0047321200000000, -0.0047321200000000, -0.0097559900000000 ] - [ 0.0115262500000000, 0.0115262500000000, 0.0263365300000000 ] - [ 0.0047321200000000, 0.0047321200000000, -0.0097559900000000 ] - [ -0.0006285200000000, 0.0006285200000000, 0.0031642100000000 ] - [ 0.0026969600000000, -0.0026969600000000, -0.0037862700000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006596400000000, -0.0006596400000000, 0.0033510600000000 ] - [ 0.0006089700000000, 0.0006089700000000, -0.0031871100000000 ] - [ -0.0151241200000000, 0.0151241200000000, -0.0337444700000000 ] - [ 0.0006477100000000, -0.0006477100000000, 0.0048606800000000 ] - [ 0.0006596400000000, 0.0006596400000000, 0.0033510600000000 ] - [ -0.0006089700000000, -0.0006089700000000, -0.0031871100000000 ] - [ 0.0151241200000000, -0.0151241200000000, -0.0337444700000000 ] - [ -0.0006477100000000, 0.0006477100000000, 0.0048606800000000 ] - [ 0.0007415400000000, 0.0002687900000000, 0.0083423700000000 ] - [ -0.0008947900000000, -0.0001563800000000, -0.0040917600000000 ] - [ 0.0039686200000000, -0.0008358100000000, -0.0040824100000000 ] - [ -0.0009718100000000, -0.0004921700000000, 0.0015992600000000 ] - [ 0.0008358100000000, -0.0039686200000000, -0.0040824100000000 ] - [ 0.0004921700000000, 0.0009718100000000, 0.0015992600000000 ] - [ -0.0008358100000000, 0.0039686200000000, -0.0040824100000000 ] - [ -0.0004921700000000, -0.0009718100000000, 0.0015992600000000 ] - [ 0.0002687900000000, 0.0007415400000000, 0.0083423700000000 ] - [ -0.0001563800000000, -0.0008947900000000, -0.0040917600000000 ] - [ -0.0002687900000000, -0.0007415400000000, 0.0083423700000000 ] - [ 0.0001563800000000, 0.0008947900000000, -0.0040917600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1390397300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0045611500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012480300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023675800000000 ] - [ -0.0037166900000000, 0.0037166900000000, -0.0074833300000000 ] - [ 0.0135339600000000, -0.0135339600000000, -0.0207676900000000 ] - [ -0.0017261500000000, -0.0017261500000000, 0.0044594700000000 ] - [ -0.0003353300000000, -0.0003353300000000, -0.0032183100000000 ] - [ 0.0017261500000000, 0.0017261500000000, 0.0044594700000000 ] - [ 0.0003353300000000, 0.0003353300000000, -0.0032183100000000 ] - [ 0.0037166900000000, -0.0037166900000000, -0.0074833300000000 ] - [ -0.0135339600000000, 0.0135339600000000, -0.0207676900000000 ] - [ -0.0007415400000000, -0.0002687900000000, 0.0083423700000000 ] - [ 0.0008947900000000, 0.0001563800000000, -0.0040917600000000 ] - [ -0.0039686200000000, 0.0008358100000000, -0.0040824100000000 ] - [ 0.0009718100000000, 0.0004921700000000, 0.0015992600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056868900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044755400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056868900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044755400000000 ] - [ -0.0006067600000000, 0.0006067600000000, -0.0032294600000000 ] - [ 0.0026968600000000, -0.0026968600000000, 0.0038260700000000 ] - [ 0.0122436300000000, 0.0122436300000000, -0.0271613700000000 ] - [ 0.0047135100000000, 0.0047135100000000, 0.0097491200000000 ] - [ -0.0122436300000000, -0.0122436300000000, -0.0271613700000000 ] - [ -0.0047135100000000, -0.0047135100000000, 0.0097491200000000 ] - [ 0.0006067600000000, -0.0006067600000000, -0.0032294600000000 ] - [ -0.0026968600000000, 0.0026968600000000, 0.0038260700000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0041737200000000, 0.0013986100000000, -0.0001380600000000 ] - [ -0.0003859400000000, 0.0003439800000000, -0.0010838200000000 ] - [ -0.0005434600000000, 0.0011618100000000, -0.0005500500000000 ] - [ -0.0026536900000000, 0.0016723600000000, 0.0023551800000000 ] - [ 0.0015855300000000, -0.0008866200000000, -0.0012760600000000 ] - [ -0.0000528600000000, -0.0005781400000000, 0.0016232200000000 ] - [ 0.0031974000000000, -0.0003507400000000, -0.0001071200000000 ] - [ 0.0251407000000000, -0.0005421600000000, -0.0023404800000000 ] - [ 0.0028708200000000, -0.0020814500000000, 0.0019537300000000 ] - [ 0.0028864800000000, 0.0007295900000000, 0.0002661100000000 ] - [ 0.0104619600000000, -0.0004090600000000, -0.0006485400000000 ] - [ 0.0014423700000000, -0.0004074500000000, -0.0001115400000000 ] - [ -0.0030688500000000, -0.0004180700000000, 0.0012477900000000 ] - [ -0.0006407600000000, 0.0001855900000000, -0.0000714600000000 ] - [ 0.0041963500000000, 0.0050394300000000, -0.0023367000000000 ] - [ 0.0001315600000000, 0.0001353400000000, -0.0001183600000000 ] - [ -0.0041886600000000, 0.0017841500000000, 0.0016677000000000 ] - [ -0.0041409200000000, 0.0021493000000000, -0.0037621900000000 ] - [ -0.0008613300000000, -0.0001843400000000, -0.0003409900000000 ] - [ -0.0002028400000000, -0.0003660100000000, -0.0009904100000000 ] - [ -0.0028238000000000, -0.0032506300000000, 0.0036542500000000 ] - [ -0.0003324000000000, -0.0056990900000000, -0.0136546100000000 ] - [ 0.0038762300000000, -0.0015717900000000, 0.0017545400000000 ] - [ 0.0007751600000000, 0.0002162500000000, 0.0003910800000000 ] - [ -0.0716712300000000, 0.0168065500000000, 0.0131033500000000 ] - [ -0.0015680500000000, 0.0000197800000000, 0.0000218300000000 ] - [ -0.0004755300000000, -0.0065550400000000, -0.0020010400000000 ] - [ -0.0006200800000000, 0.0003045200000000, 0.0011288500000000 ] - [ 0.0095398500000000, 0.0066461000000000, 0.0017418200000000 ] - [ 0.0016337400000000, -0.0003041400000000, 0.0003475600000000 ] - [ 0.0043659100000000, -0.0080891500000000, -0.0003921200000000 ] - [ 0.0003945600000000, -0.0004628200000000, 0.0003341200000000 ] - [ 0.0016809000000000, 0.0026163500000000, -0.0071944600000000 ] - [ 0.0033971800000000, 0.0025964000000000, 0.0126134000000000 ] - [ 0.0029596200000000, 0.0045336400000000, 0.0008791500000000 ] - [ 0.0004265800000000, 0.0005278600000000, -0.0008225900000000 ] - [ 0.0044320900000000, -0.0045485500000000, 0.0023581700000000 ] - [ 0.0004211900000000, -0.0005175400000000, -0.0002656900000000 ] - [ -0.0113123500000000, -0.0041498000000000, -0.0047566100000000 ] - [ -0.0051498600000000, -0.0013352800000000, 0.0006798800000000 ] - [ -0.0058587200000000, 0.0009058000000000, 0.0000787400000000 ] - [ -0.0016114400000000, -0.0000124500000000, -0.0001901800000000 ] - [ 0.0046804000000000, -0.0044696200000000, -0.0011433900000000 ] - [ -0.0023445900000000, -0.0011789500000000, 0.0017894100000000 ] - [ 0.0147328600000000, 0.0002664000000000, 0.0004906200000000 ] - [ 0.0039380400000000, -0.0002112500000000, 0.0002673400000000 ] - [ 0.0145413300000000, -0.0036877900000000, -0.0047924900000000 ] - [ 0.0009722900000000, 0.0022281200000000, -0.0016589200000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0041822800000000, -0.0014082800000000, 0.0001828100000000 ] - [ 0.0003983800000000, -0.0003353300000000, 0.0010682100000000 ] - [ 0.0005445200000000, -0.0011417000000000, 0.0005168900000000 ] - [ 0.0026766800000000, -0.0016813700000000, -0.0023359800000000 ] - [ -0.0016254300000000, 0.0008682200000000, 0.0013005000000000 ] - [ 0.0000388100000000, 0.0005677900000000, -0.0016106800000000 ] - [ -0.0031873500000000, 0.0003392400000000, 0.0000831800000000 ] - [ -0.0251788400000000, 0.0005649000000000, 0.0026189800000000 ] - [ -0.0028291800000000, 0.0020822500000000, -0.0018841400000000 ] - [ -0.0028656500000000, -0.0006949700000000, -0.0002452600000000 ] - [ -0.0104822800000000, 0.0003809400000000, 0.0005579000000000 ] - [ -0.0014061100000000, 0.0003813100000000, 0.0000945100000000 ] - [ 0.0031004800000000, 0.0003693300000000, -0.0012833500000000 ] - [ 0.0006672300000000, -0.0002216100000000, 0.0000476900000000 ] - [ -0.0042235400000000, -0.0049305900000000, 0.0022612100000000 ] - [ -0.0001655000000000, -0.0000990100000000, 0.0000976600000000 ] - [ 0.0042127500000000, -0.0017507100000000, -0.0016198400000000 ] - [ 0.0041247800000000, -0.0021951800000000, 0.0038949800000000 ] - [ 0.0007994600000000, 0.0001600900000000, 0.0003738500000000 ] - [ 0.0001459600000000, 0.0003394600000000, 0.0010141900000000 ] - [ 0.0027645600000000, 0.0032043200000000, -0.0037509300000000 ] - [ 0.0002330100000000, 0.0057022000000000, 0.0135748200000000 ] - [ -0.0038742300000000, 0.0015920600000000, -0.0016599800000000 ] - [ -0.0007692400000000, -0.0002133900000000, -0.0002576500000000 ] - [ 0.0713122700000000, -0.0173975400000000, -0.0145374800000000 ] - [ 0.0015908600000000, -0.0000360500000000, 0.0000280600000000 ] - [ 0.0005102300000000, 0.0066244000000000, 0.0019731700000000 ] - [ 0.0006109200000000, -0.0003237700000000, -0.0011558900000000 ] - [ -0.0094561200000000, -0.0065341300000000, -0.0017321700000000 ] - [ -0.0016173500000000, 0.0003238800000000, -0.0003930700000000 ] - [ -0.0043913500000000, 0.0080090100000000, 0.0003866600000000 ] - [ -0.0004228300000000, 0.0004865500000000, -0.0002912900000000 ] - [ -0.0016867900000000, -0.0026724700000000, 0.0072583600000000 ] - [ -0.0033625000000000, -0.0026473500000000, -0.0126184700000000 ] - [ -0.0029778000000000, -0.0045437900000000, -0.0009305500000000 ] - [ -0.0004579100000000, -0.0005036200000000, 0.0008029000000000 ] - [ -0.0043370000000000, 0.0046071300000000, -0.0023145900000000 ] - [ -0.0004186700000000, 0.0005050600000000, 0.0002493400000000 ] - [ 0.0112744800000000, 0.0042131500000000, 0.0048617000000000 ] - [ 0.0051219900000000, 0.0013333100000000, -0.0007132700000000 ] - [ 0.0058628900000000, -0.0009240000000000, -0.0000694000000000 ] - [ 0.0016184800000000, 0.0000059800000000, 0.0001911100000000 ] - [ -0.0036567700000000, 0.0044999300000000, 0.0016300800000000 ] - [ 0.0023789600000000, 0.0011820600000000, -0.0018323100000000 ] - [ -0.0147489800000000, -0.0003112200000000, -0.0004250400000000 ] - [ -0.0039526300000000, 0.0001900200000000, -0.0003170200000000 ] - [ -0.0150630600000000, 0.0042438400000000, 0.0052742500000000 ] - [ -0.0010128600000000, -0.0022103500000000, 0.0016353600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0009163400000000, 0.0008324600000000, 0.0015450800000000 ] - [ -0.0003365700000000, -0.0001984100000000, -0.0028124500000000 ] - [ -0.0018498300000000, 0.0018498300000000, -0.0031439700000000 ] - [ 0.0039748900000000, -0.0039748900000000, 0.0047289300000000 ] - [ -0.0008324600000000, -0.0009163400000000, 0.0015450800000000 ] - [ 0.0001984100000000, 0.0003365700000000, -0.0028124500000000 ] - [ 0.0001727200000000, -0.0001727200000000, -0.0072532300000000 ] - [ -0.0030766400000000, 0.0030766400000000, 0.0851258500000000 ] - [ 0.0001422800000000, -0.0012714700000000, 0.0014276600000000 ] - [ -0.0001302300000000, 0.0013161600000000, -0.0010354600000000 ] - [ 0.0027606200000000, -0.0013081100000000, -0.0054571500000000 ] - [ -0.0013586900000000, 0.0007138300000000, 0.0039034100000000 ] - [ 0.0013081100000000, -0.0027606200000000, -0.0054571500000000 ] - [ -0.0007138300000000, 0.0013586900000000, 0.0039034100000000 ] - [ -0.0022423500000000, -0.0004503800000000, -0.0042364300000000 ] - [ 0.0008963600000000, -0.0004302000000000, 0.0037090900000000 ] - [ 0.0028471500000000, 0.0062774600000000, 0.0095969000000000 ] - [ -0.0043786000000000, -0.0122482700000000, 0.0147668000000000 ] - [ 0.0012714700000000, -0.0001422800000000, 0.0014276600000000 ] - [ -0.0013161600000000, 0.0001302300000000, -0.0010354600000000 ] - [ 0.0038921300000000, -0.0038921300000000, 0.0074240500000000 ] - [ -0.0107214500000000, 0.0107214500000000, 0.0207446500000000 ] - [ -0.0009573200000000, 0.0009573200000000, -0.0043923500000000 ] - [ 0.0004681000000000, -0.0004681000000000, 0.0032508900000000 ] - [ 0.0137066700000000, -0.0137066700000000, -0.1811822400000000 ] - [ 0.0000066800000000, -0.0000066800000000, 0.0061480300000000 ] - [ -0.0019866000000000, 0.0017218800000000, 0.0031073600000000 ] - [ 0.0011303300000000, 0.0003627500000000, -0.0003383500000000 ] - [ -0.0017218800000000, 0.0019866000000000, 0.0031073600000000 ] - [ -0.0003627500000000, -0.0011303300000000, -0.0003383500000000 ] - [ 0.0003604200000000, -0.0003604200000000, -0.0054596500000000 ] - [ -0.0003166700000000, 0.0003166700000000, 0.0042946000000000 ] - [ -0.0062774600000000, -0.0028471500000000, 0.0095969000000000 ] - [ 0.0122482700000000, 0.0043786000000000, 0.0147668000000000 ] - [ 0.0004503800000000, 0.0022423500000000, -0.0042364300000000 ] - [ 0.0004302000000000, -0.0008963600000000, 0.0037090900000000 ] - [ 0.0033398300000000, 0.0097352200000000, 0.0075074400000000 ] - [ -0.0014384900000000, -0.0034149900000000, -0.0060218600000000 ] - [ -0.0097352200000000, -0.0033398300000000, 0.0075074400000000 ] - [ 0.0034149900000000, 0.0014384900000000, -0.0060218600000000 ] - [ 0.0010719400000000, -0.0010719400000000, 0.0036327600000000 ] - [ 0.0007592300000000, -0.0007592300000000, -0.0030836200000000 ] - [ 0.0001808900000000, -0.0020605200000000, 0.0127265500000000 ] - [ 0.0048083500000000, 0.0018019700000000, -0.0083773800000000 ] - [ 0.0020605200000000, -0.0001808900000000, 0.0127265500000000 ] - [ -0.0018019700000000, -0.0048083500000000, -0.0083773800000000 ] - [ -0.0072219100000000, 0.0072219100000000, 0.0168301500000000 ] - [ -0.0040402400000000, 0.0040402400000000, -0.0076872700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0009095000000000, -0.0008340400000000, -0.0015504300000000 ] - [ 0.0003331900000000, 0.0001925800000000, 0.0028648200000000 ] - [ 0.0018412100000000, -0.0018412100000000, 0.0031374600000000 ] - [ -0.0039799700000000, 0.0039799700000000, -0.0048015800000000 ] - [ 0.0008340400000000, 0.0009095000000000, -0.0015504300000000 ] - [ -0.0001925800000000, -0.0003331900000000, 0.0028648200000000 ] - [ -0.0001711600000000, 0.0001711600000000, 0.0072283000000000 ] - [ 0.0034030000000000, -0.0034030000000000, -0.0924644300000000 ] - [ -0.0001205500000000, 0.0013131300000000, -0.0013957300000000 ] - [ 0.0001592200000000, -0.0012868800000000, 0.0011099000000000 ] - [ -0.0027084700000000, 0.0012764300000000, 0.0054296900000000 ] - [ 0.0013885700000000, -0.0007382200000000, -0.0039623300000000 ] - [ -0.0012764300000000, 0.0027084700000000, 0.0054296900000000 ] - [ 0.0007382200000000, -0.0013885700000000, -0.0039623300000000 ] - [ 0.0021947900000000, 0.0004705800000000, 0.0042186300000000 ] - [ -0.0009183500000000, 0.0004761800000000, -0.0037760700000000 ] - [ -0.0027746500000000, -0.0061640300000000, -0.0094715000000000 ] - [ 0.0044769600000000, 0.0124220700000000, -0.0148826400000000 ] - [ -0.0013131300000000, 0.0001205500000000, -0.0013957300000000 ] - [ 0.0012868800000000, -0.0001592200000000, 0.0011099000000000 ] - [ -0.0038372900000000, 0.0038372900000000, -0.0074836900000000 ] - [ 0.0108318400000000, -0.0108318400000000, -0.0210331800000000 ] - [ 0.0009526900000000, -0.0009526900000000, 0.0045141100000000 ] - [ -0.0004712400000000, 0.0004712400000000, -0.0031502400000000 ] - [ -0.0139528200000000, 0.0139528200000000, 0.1885998300000000 ] - [ 0.0000157000000000, -0.0000157000000000, -0.0061340200000000 ] - [ 0.0019828100000000, -0.0017561100000000, -0.0031485400000000 ] - [ -0.0011586700000000, -0.0003839500000000, 0.0003358500000000 ] - [ 0.0017561100000000, -0.0019828100000000, -0.0031485400000000 ] - [ 0.0003839500000000, 0.0011586700000000, 0.0003358500000000 ] - [ -0.0004243900000000, 0.0004243900000000, 0.0055053000000000 ] - [ 0.0003044400000000, -0.0003044400000000, -0.0042765600000000 ] - [ 0.0061640300000000, 0.0027746500000000, -0.0094715000000000 ] - [ -0.0124220700000000, -0.0044769600000000, -0.0148826400000000 ] - [ -0.0004705800000000, -0.0021947900000000, 0.0042186300000000 ] - [ -0.0004761800000000, 0.0009183500000000, -0.0037760700000000 ] - [ -0.0033487800000000, -0.0097475000000000, -0.0076127900000000 ] - [ 0.0014277700000000, 0.0034005200000000, 0.0060540200000000 ] - [ 0.0097475000000000, 0.0033487800000000, -0.0076127900000000 ] - [ -0.0034005200000000, -0.0014277700000000, 0.0060540200000000 ] - [ -0.0010704500000000, 0.0010704500000000, -0.0036059300000000 ] - [ -0.0007626000000000, 0.0007626000000000, 0.0031011000000000 ] - [ 0.0000606600000000, 0.0020674900000000, -0.0126485300000000 ] - [ -0.0048330600000000, -0.0018053700000000, 0.0083742600000000 ] - [ -0.0020674900000000, -0.0000606600000000, -0.0126485300000000 ] - [ 0.0018053700000000, 0.0048330600000000, 0.0083742600000000 ] - [ 0.0069055000000000, -0.0069055000000000, -0.0167429300000000 ] - [ 0.0040664800000000, -0.0040664800000000, 0.0077292600000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0284066300000000, -0.0074806000000000, 0.0005647300000000 ] - [ 0.0003217200000000, 0.0002638900000000, 0.0011659600000000 ] - [ -0.0006597500000000, 0.0000064800000000, -0.0002108100000000 ] - [ 0.0009294100000000, 0.0114166500000000, 0.0003364300000000 ] - [ 0.0281881600000000, -0.0073326600000000, -0.0004095100000000 ] - [ 0.0003203100000000, 0.0002570900000000, -0.0011648000000000 ] - [ -0.0006457700000000, -0.0000057100000000, 0.0001895500000000 ] - [ 0.0010036100000000, 0.0114307300000000, -0.0003720700000000 ] - [ -0.0012326100000000, -0.0000739600000000, -0.0018480100000000 ] - [ -0.0023120000000000, -0.0002899900000000, 0.0003056300000000 ] - [ -0.0069045500000000, 0.0046509800000000, -0.0009176500000000 ] - [ -0.0007939800000000, 0.0004335500000000, -0.0004314700000000 ] - [ 0.1125289500000000, -0.0398005100000000, -0.0676675000000000 ] - [ 0.0008940400000000, 0.0002355200000000, -0.0007420200000000 ] - [ 0.1168296600000000, -0.0423132000000000, 0.0719795300000000 ] - [ 0.0008752000000000, 0.0002759100000000, 0.0006936000000000 ] - [ 0.0023931100000000, -0.0004332300000000, 0.0002289800000000 ] - [ 0.0399780300000000, 0.0420319200000000, 0.0303811500000000 ] - [ 0.0023591400000000, -0.0004667900000000, -0.0001690700000000 ] - [ 0.0395929100000000, 0.0425397400000000, -0.0307296700000000 ] - [ 0.0049365000000000, 0.0020353100000000, -0.0000483700000000 ] - [ 0.0039333200000000, -0.0087849500000000, -0.0000613400000000 ] - [ -0.0171054600000000, -0.0015103000000000, 0.0000077600000000 ] - [ -0.0019824300000000, -0.0001690300000000, 0.0000681600000000 ] - [ 0.0043750000000000, -0.0041887000000000, 0.0033594100000000 ] - [ 0.0004264900000000, -0.0013465300000000, -0.0014243100000000 ] - [ -0.0051546700000000, 0.0004997600000000, 0.0034076400000000 ] - [ -0.0112596200000000, 0.0045256500000000, -0.0097045200000000 ] - [ -0.0051123800000000, 0.0005225700000000, -0.0034074200000000 ] - [ -0.0113237900000000, 0.0046330500000000, 0.0097799000000000 ] - [ 0.0043956300000000, -0.0041744100000000, -0.0033284300000000 ] - [ 0.0004163600000000, -0.0013223000000000, 0.0014428500000000 ] - [ -0.0012689800000000, -0.0001114200000000, 0.0019015400000000 ] - [ -0.0023701800000000, -0.0003315000000000, -0.0002658100000000 ] - [ -0.0069543400000000, 0.0046672500000000, 0.0008404500000000 ] - [ -0.0008390900000000, 0.0004557700000000, 0.0004002600000000 ] - [ -0.3506839100000000, 0.0000390500000000, -0.0041070200000000 ] - [ -0.0025565800000000, -0.0000006400000000, -0.0000044100000000 ] - [ 0.0059245600000000, -0.0055974600000000, 0.0000095400000000 ] - [ 0.0031505900000000, 0.0002569600000000, -0.0000082300000000 ] - [ 0.0134460900000000, 0.0087779400000000, 0.0111880800000000 ] - [ 0.0135845100000000, 0.0052005600000000, -0.0091996700000000 ] - [ -0.0055743700000000, -0.0137280900000000, 0.0111378900000000 ] - [ -0.0080632300000000, -0.0029115600000000, -0.0025044500000000 ] - [ -0.0055665100000000, -0.0137799000000000, -0.0111818800000000 ] - [ -0.0079581900000000, -0.0028935600000000, 0.0024943500000000 ] - [ 0.0134450300000000, 0.0087729800000000, -0.0110978900000000 ] - [ 0.0136674400000000, 0.0051177100000000, 0.0091229200000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0113121700000000, -0.0045396100000000, -0.0170211100000000 ] - [ -0.0003566100000000, 0.0008525400000000, 0.0054659700000000 ] - [ 0.0008552000000000, 0.0003826200000000, 0.0054550200000000 ] - [ -0.0045619600000000, -0.0113545500000000, -0.0170791900000000 ] - [ -0.0113121700000000, 0.0045396100000000, -0.0170211100000000 ] - [ 0.0003566100000000, -0.0008525400000000, 0.0054659700000000 ] - [ -0.0008552000000000, -0.0003826200000000, 0.0054550200000000 ] - [ 0.0045619600000000, 0.0113545500000000, -0.0170791900000000 ] - [ -0.0010508900000000, -0.0007132400000000, -0.0044934700000000 ] - [ 0.0047244300000000, 0.0043077800000000, 0.0048312500000000 ] - [ -0.0042586200000000, 0.0046853300000000, 0.0047882500000000 ] - [ 0.0007501800000000, -0.0010779600000000, -0.0045442700000000 ] - [ -0.0724740000000000, 0.0299902300000000, 0.0810575900000000 ] - [ -0.0004264800000000, 0.0001705600000000, -0.0072062300000000 ] - [ 0.0724740000000000, -0.0299902300000000, 0.0810575900000000 ] - [ 0.0004264800000000, -0.0001705600000000, -0.0072062300000000 ] - [ 0.0002225500000000, 0.0004811400000000, -0.0071821100000000 ] - [ 0.0287013400000000, 0.0695827400000000, 0.0799029300000000 ] - [ -0.0002225500000000, -0.0004811400000000, -0.0071821100000000 ] - [ -0.0287013400000000, -0.0695827400000000, 0.0799029300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0057351800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044673400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045779500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056299300000000 ] - [ 0.0023532400000000, 0.0048143000000000, 0.0075906300000000 ] - [ -0.0002452100000000, -0.0007039100000000, -0.0060361800000000 ] - [ 0.0006891400000000, -0.0002709500000000, -0.0060395700000000 ] - [ -0.0048049000000000, 0.0023190400000000, 0.0075312700000000 ] - [ -0.0006891400000000, 0.0002709500000000, -0.0060395700000000 ] - [ 0.0048049000000000, -0.0023190400000000, 0.0075312700000000 ] - [ -0.0023532400000000, -0.0048143000000000, 0.0075906300000000 ] - [ 0.0002452100000000, 0.0007039100000000, -0.0060361800000000 ] - [ 0.0010508900000000, 0.0007132400000000, -0.0044934700000000 ] - [ -0.0047244300000000, -0.0043077800000000, 0.0048312500000000 ] - [ 0.0042586200000000, -0.0046853300000000, 0.0047882500000000 ] - [ -0.0007501800000000, 0.0010779600000000, -0.0045442700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3412742500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0144114600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0142510800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0077170100000000 ] - [ 0.0090307300000000, 0.0082162600000000, 0.0098292200000000 ] - [ -0.0138690800000000, -0.0025953900000000, 0.0106059300000000 ] - [ 0.0026604800000000, -0.0138954500000000, 0.0105564500000000 ] - [ -0.0082228000000000, 0.0089438300000000, 0.0098459400000000 ] - [ -0.0026604800000000, 0.0138954500000000, 0.0105564500000000 ] - [ 0.0082228000000000, -0.0089438300000000, 0.0098459400000000 ] - [ -0.0090307300000000, -0.0082162600000000, 0.0098292200000000 ] - [ 0.0138690800000000, 0.0025953900000000, 0.0106059300000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0132939100000000, -0.0041177800000000, -0.0018961000000000 ] - [ -0.0033560700000000, -0.0004354600000000, 0.0014298600000000 ] - [ -0.0013348300000000, -0.0126191400000000, -0.0093975300000000 ] - [ 0.0001444900000000, -0.0026284100000000, 0.0119842200000000 ] - [ 0.0126302300000000, -0.0017205900000000, -0.0114257100000000 ] - [ 0.0037526700000000, -0.0010968300000000, 0.0148747500000000 ] - [ 0.0029922400000000, 0.0003291500000000, -0.0008598400000000 ] - [ 0.0029208200000000, 0.0002216900000000, -0.0006123200000000 ] - [ 0.0108437400000000, 0.0034645700000000, 0.0016759600000000 ] - [ 0.0053411800000000, 0.0002957500000000, -0.0000830600000000 ] - [ 0.0062247700000000, 0.0006686700000000, 0.0001196100000000 ] - [ 0.0013951100000000, 0.0006844700000000, 0.0003835800000000 ] - [ -0.0101676500000000, 0.0006960200000000, 0.0002326400000000 ] - [ -0.0066437600000000, 0.0001002500000000, 0.0004673600000000 ] - [ 0.0069283600000000, -0.0024648500000000, -0.0030232900000000 ] - [ 0.0022495400000000, -0.0036743100000000, 0.0030016500000000 ] - [ -0.0065187400000000, -0.0030856500000000, 0.0001183700000000 ] - [ -0.0030089400000000, -0.0007927700000000, -0.0009023100000000 ] - [ 0.0156903400000000, -0.0010409500000000, -0.0075541600000000 ] - [ -0.0015335700000000, -0.0005908600000000, -0.0038740700000000 ] - [ -0.0031561700000000, 0.0033039400000000, 0.0005583100000000 ] - [ -0.0024142000000000, 0.0014281900000000, -0.0027513900000000 ] - [ 0.0174668000000000, -0.0051611900000000, -0.0121229100000000 ] - [ 0.0021111200000000, 0.0019349100000000, -0.0046802200000000 ] - [ -0.0058706200000000, 0.0009020800000000, 0.0010962600000000 ] - [ -0.0016022300000000, -0.0000185900000000, 0.0007671800000000 ] - [ 0.0047126700000000, -0.0003030900000000, 0.0002900100000000 ] - [ -0.0023658700000000, 0.0001988200000000, 0.0048075400000000 ] - [ 0.0147775400000000, 0.0044002600000000, -0.0020523000000000 ] - [ 0.0039500300000000, 0.0011900000000000, 0.0017784100000000 ] - [ 0.0144866800000000, -0.0036376200000000, 0.0068480600000000 ] - [ 0.0009713000000000, 0.0022155500000000, 0.0040645300000000 ] - [ -0.0006243100000000, -0.0004107300000000, -0.0021231500000000 ] - [ -0.0018487200000000, -0.0025020200000000, 0.0029426300000000 ] - [ 0.0043547400000000, -0.0048347400000000, 0.0025602900000000 ] - [ 0.0011963900000000, -0.0023983300000000, -0.0030258600000000 ] - [ 0.0134762400000000, 0.0028501600000000, 0.0089441200000000 ] - [ 0.0135994600000000, 0.0137021500000000, -0.0137979500000000 ] - [ -0.0080255200000000, 0.0087932100000000, -0.0082251600000000 ] - [ -0.0056606100000000, 0.0051729900000000, 0.0025973200000000 ] - [ -0.1419009600000000, 0.0299194900000000, 0.0233564700000000 ] - [ -0.0060131000000000, 0.0009330000000000, -0.0012678200000000 ] - [ -0.0031225500000000, -0.0033410300000000, -0.0035752700000000 ] - [ -0.0012809400000000, -0.0001097800000000, -0.0006006200000000 ] - [ 0.0387565000000000, 0.0034767800000000, -0.0006583600000000 ] - [ 0.0050498700000000, 0.0001169400000000, -0.0007955500000000 ] - [ 0.0217124100000000, -0.0290979600000000, 0.0017772800000000 ] - [ 0.0020080100000000, -0.0009163500000000, -0.0013714400000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0133073100000000, 0.0041676200000000, 0.0019537600000000 ] - [ 0.0033631300000000, 0.0004260100000000, -0.0015160800000000 ] - [ 0.0014465400000000, 0.0127513200000000, 0.0094383600000000 ] - [ -0.0001534700000000, 0.0026601500000000, -0.0120428700000000 ] - [ -0.0126481600000000, 0.0016705900000000, 0.0113124800000000 ] - [ -0.0037502700000000, 0.0010883500000000, -0.0146852500000000 ] - [ -0.0029995300000000, -0.0003534100000000, 0.0008537800000000 ] - [ -0.0029134400000000, -0.0002252800000000, 0.0005802800000000 ] - [ -0.0108569700000000, -0.0033798100000000, -0.0016007500000000 ] - [ -0.0053188800000000, -0.0002663700000000, 0.0001366300000000 ] - [ -0.0061726400000000, -0.0007105200000000, -0.0001655300000000 ] - [ -0.0013402700000000, -0.0006967800000000, -0.0003598500000000 ] - [ 0.0101953800000000, -0.0006972000000000, -0.0001932500000000 ] - [ 0.0066578400000000, -0.0001400200000000, -0.0005137800000000 ] - [ -0.0071618700000000, 0.0023096500000000, 0.0028005400000000 ] - [ -0.0023053300000000, 0.0037442700000000, -0.0030494700000000 ] - [ 0.0065496000000000, 0.0031542600000000, -0.0000981600000000 ] - [ 0.0030224500000000, 0.0008199300000000, 0.0009345000000000 ] - [ -0.0167268900000000, 0.0010642800000000, 0.0083600100000000 ] - [ 0.0014843200000000, 0.0005797800000000, 0.0039288300000000 ] - [ 0.0031206400000000, -0.0033493900000000, -0.0006900300000000 ] - [ 0.0024071400000000, -0.0014307800000000, 0.0026290300000000 ] - [ -0.0170932400000000, 0.0047694900000000, 0.0116554400000000 ] - [ -0.0020629100000000, -0.0019077400000000, 0.0047801200000000 ] - [ 0.0058520100000000, -0.0009289700000000, -0.0010492000000000 ] - [ 0.0016275300000000, -0.0000010900000000, -0.0007551800000000 ] - [ -0.0036271100000000, 0.0002728900000000, 0.0001613000000000 ] - [ 0.0023561900000000, -0.0002038600000000, -0.0048316300000000 ] - [ -0.0147004300000000, -0.0045690800000000, 0.0020768400000000 ] - [ -0.0039395700000000, -0.0011688100000000, -0.0018277200000000 ] - [ -0.0151195200000000, 0.0042974600000000, -0.0072816300000000 ] - [ -0.0010165400000000, -0.0022192100000000, -0.0040436000000000 ] - [ 0.0006527400000000, 0.0003639300000000, 0.0021431800000000 ] - [ 0.0018312000000000, 0.0024625600000000, -0.0029056500000000 ] - [ -0.0040113300000000, 0.0049956100000000, -0.0027952300000000 ] - [ -0.0011913500000000, 0.0023834800000000, 0.0029689800000000 ] - [ -0.0134112200000000, -0.0029553400000000, -0.0090298400000000 ] - [ -0.0136507000000000, -0.0138061800000000, 0.0139662200000000 ] - [ 0.0079993100000000, -0.0087567200000000, 0.0082137400000000 ] - [ 0.0054850600000000, -0.0051436400000000, -0.0026575000000000 ] - [ 0.1417454800000000, -0.0299301800000000, -0.0232617400000000 ] - [ 0.0060231500000000, -0.0009421800000000, 0.0012826900000000 ] - [ 0.0032668500000000, 0.0033727300000000, 0.0036086300000000 ] - [ 0.0013017300000000, 0.0001128000000000, 0.0005873400000000 ] - [ -0.0387266500000000, -0.0032366300000000, 0.0006007000000000 ] - [ -0.0050518100000000, -0.0001054200000000, 0.0007916000000000 ] - [ -0.0217124500000000, 0.0287487600000000, -0.0018076100000000 ] - [ -0.0020330400000000, 0.0009087000000000, 0.0013966000000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0012783300000000, 0.0132728200000000, 0.0109969500000000 ] - [ 0.0005047700000000, -0.0063799300000000, 0.0066493400000000 ] - [ -0.0106740500000000, 0.0106740500000000, 0.0108852500000000 ] - [ 0.0051104400000000, -0.0051104400000000, 0.0082819200000000 ] - [ -0.0132728200000000, -0.0012783300000000, 0.0109969500000000 ] - [ 0.0063799300000000, -0.0005047700000000, 0.0066493400000000 ] - [ 0.0002414100000000, -0.0002414100000000, 0.0023354800000000 ] - [ -0.0002511400000000, 0.0002511400000000, -0.0006903800000000 ] - [ -0.0014455000000000, 0.0069868600000000, 0.0119733300000000 ] - [ -0.0008223300000000, 0.0020684200000000, -0.0062008400000000 ] - [ -0.0005591600000000, -0.0011515200000000, 0.0026855900000000 ] - [ -0.0005176900000000, -0.0013075000000000, -0.0051232300000000 ] - [ 0.0011515200000000, 0.0005591600000000, 0.0026855900000000 ] - [ 0.0013075000000000, 0.0005176900000000, -0.0051232300000000 ] - [ -0.0041399700000000, -0.0041006400000000, 0.0044618200000000 ] - [ 0.0007123400000000, 0.0031024100000000, -0.0055142100000000 ] - [ 0.0023955200000000, 0.0039492700000000, 0.0018755900000000 ] - [ -0.0021598700000000, -0.0018269600000000, -0.0039079700000000 ] - [ -0.0069868600000000, 0.0014455000000000, 0.0119733300000000 ] - [ -0.0020684200000000, 0.0008223300000000, -0.0062008400000000 ] - [ 0.0026596500000000, -0.0026596500000000, 0.0031492500000000 ] - [ -0.0011151800000000, 0.0011151800000000, -0.0038754700000000 ] - [ -0.0093701400000000, 0.0093701400000000, 0.0263740700000000 ] - [ -0.0028398400000000, 0.0028398400000000, -0.0097248300000000 ] - [ 0.0000833000000000, -0.0000833000000000, 0.0036260900000000 ] - [ -0.0001779400000000, 0.0001779400000000, -0.0030689300000000 ] - [ -0.0012805600000000, 0.0004241700000000, 0.0127466000000000 ] - [ 0.0017869800000000, 0.0002788600000000, -0.0083938900000000 ] - [ -0.0004241700000000, 0.0012805600000000, 0.0127466000000000 ] - [ -0.0002788600000000, -0.0017869800000000, -0.0083938900000000 ] - [ 0.0048628200000000, -0.0048628200000000, 0.0167219800000000 ] - [ 0.0016429400000000, -0.0016429400000000, -0.0076875300000000 ] - [ -0.0039492700000000, -0.0023955200000000, 0.0018755900000000 ] - [ 0.0018269600000000, 0.0021598700000000, -0.0039079700000000 ] - [ 0.0041006400000000, 0.0041399700000000, 0.0044618200000000 ] - [ -0.0031024100000000, -0.0007123400000000, -0.0055142100000000 ] - [ 0.0111073100000000, 0.0024708400000000, 0.0098503300000000 ] - [ -0.0092038100000000, -0.0111603800000000, 0.0105645600000000 ] - [ -0.0024708400000000, -0.0111073100000000, 0.0098503300000000 ] - [ 0.0111603800000000, 0.0092038100000000, 0.0105645600000000 ] - [ 0.0232810100000000, -0.0232810100000000, -0.1177537700000000 ] - [ -0.0012732800000000, 0.0012732800000000, 0.0176746000000000 ] - [ -0.0035784900000000, -0.0006376300000000, -0.0193918700000000 ] - [ -0.0006027200000000, -0.0007972200000000, 0.0094038400000000 ] - [ 0.0006376300000000, 0.0035784900000000, -0.0193918700000000 ] - [ 0.0007972200000000, 0.0006027200000000, 0.0094038400000000 ] - [ -0.0018537900000000, 0.0018537900000000, -0.0222554500000000 ] - [ 0.0013905000000000, -0.0013905000000000, 0.0106558300000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0012662200000000, -0.0133960200000000, -0.0110180200000000 ] - [ -0.0004947800000000, 0.0062816000000000, -0.0066458400000000 ] - [ 0.0105583000000000, -0.0105583000000000, -0.0108750400000000 ] - [ -0.0051924700000000, 0.0051924700000000, -0.0082911700000000 ] - [ 0.0133960200000000, 0.0012662200000000, -0.0110180200000000 ] - [ -0.0062816000000000, 0.0004947800000000, -0.0066458400000000 ] - [ -0.0002246500000000, 0.0002246500000000, -0.0023736800000000 ] - [ 0.0002654500000000, -0.0002654500000000, 0.0006959100000000 ] - [ 0.0013947100000000, -0.0064120800000000, -0.0115881700000000 ] - [ 0.0008290900000000, -0.0020880400000000, 0.0062320800000000 ] - [ 0.0005886000000000, 0.0011530000000000, -0.0027337300000000 ] - [ 0.0005505100000000, 0.0013159700000000, 0.0051388000000000 ] - [ -0.0011530000000000, -0.0005886000000000, -0.0027337300000000 ] - [ -0.0013159700000000, -0.0005505100000000, 0.0051388000000000 ] - [ 0.0040594200000000, 0.0039526300000000, -0.0046845800000000 ] - [ -0.0006957500000000, -0.0030554800000000, 0.0055032800000000 ] - [ -0.0023650400000000, -0.0039404900000000, -0.0018336800000000 ] - [ 0.0021833600000000, 0.0018401000000000, 0.0039086700000000 ] - [ 0.0064120800000000, -0.0013947100000000, -0.0115881700000000 ] - [ 0.0020880400000000, -0.0008290900000000, 0.0062320800000000 ] - [ -0.0026575500000000, 0.0026575500000000, -0.0032365300000000 ] - [ 0.0011216000000000, -0.0011216000000000, 0.0037444000000000 ] - [ 0.0100918300000000, -0.0100918300000000, -0.0271345800000000 ] - [ 0.0027810500000000, -0.0027810500000000, 0.0097729400000000 ] - [ -0.0000698500000000, 0.0000698500000000, -0.0036171900000000 ] - [ 0.0001992500000000, -0.0001992500000000, 0.0031127500000000 ] - [ 0.0015052900000000, -0.0004850300000000, -0.0126262500000000 ] - [ -0.0018293000000000, -0.0002992000000000, 0.0083603200000000 ] - [ 0.0004850300000000, -0.0015052900000000, -0.0126262500000000 ] - [ 0.0002992000000000, 0.0018293000000000, 0.0083603200000000 ] - [ -0.0051975600000000, 0.0051975600000000, -0.0168570000000000 ] - [ -0.0016457600000000, 0.0016457600000000, 0.0077263700000000 ] - [ 0.0039404900000000, 0.0023650400000000, -0.0018336800000000 ] - [ -0.0018401000000000, -0.0021833600000000, 0.0039086700000000 ] - [ -0.0039526300000000, -0.0040594200000000, -0.0046845800000000 ] - [ 0.0030554800000000, 0.0006957500000000, 0.0055032800000000 ] - [ -0.0111769400000000, -0.0025267000000000, -0.0098250000000000 ] - [ 0.0091189800000000, 0.0111597500000000, -0.0105978900000000 ] - [ 0.0025267000000000, 0.0111769400000000, -0.0098250000000000 ] - [ -0.0111597500000000, -0.0091189800000000, -0.0105978900000000 ] - [ -0.0233475100000000, 0.0233475100000000, 0.1181960100000000 ] - [ 0.0012716800000000, -0.0012716800000000, -0.0176727700000000 ] - [ 0.0036105100000000, 0.0006259900000000, 0.0194018600000000 ] - [ 0.0005903500000000, 0.0007954400000000, -0.0094171300000000 ] - [ -0.0006259900000000, -0.0036105100000000, 0.0194018600000000 ] - [ -0.0007954400000000, -0.0005903500000000, -0.0094171300000000 ] - [ 0.0017371500000000, -0.0017371500000000, 0.0222923100000000 ] - [ -0.0013723300000000, 0.0013723300000000, -0.0106321400000000 ]