# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/659cae8d-47a8-4953-ad0b-15eeb27d1855/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 Ba6Y2Ti4O17 / P6_3/mmc (194) / materials id 16663](https://mdr.nims.go.jp/datasets/9b9efd79-2032-463e-a306-9c7b7d377c71) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.908473070000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.954236530000000, 5.116887770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 29.665308079999999 ] # c points: - symbol: O # 1 coordinates: [ 0.034732130000000, 0.517366060000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.517366060000000, 0.482633940000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.517366060000000, 0.034732130000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.482633940000000, 0.965267870000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.482633940000000, 0.517366060000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.965267870000000, 0.482633940000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.824883390000000, 0.649766770000000, 0.669765910000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.824883390000000, 0.175116610000000, 0.669765910000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.350233230000000, 0.175116610000000, 0.669765910000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.649766770000000, 0.824883390000000, 0.169765910000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.175116610000000, 0.350233230000000, 0.330234090000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.175116610000000, 0.350233230000000, 0.169765910000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.175116610000000, 0.824883390000000, 0.169765910000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.350233230000000, 0.175116610000000, 0.830234090000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.824883390000000, 0.175116610000000, 0.830234090000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.175116610000000, 0.824883390000000, 0.330234090000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.649766770000000, 0.824883390000000, 0.330234090000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.824883390000000, 0.649766770000000, 0.830234090000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.167312210000000, 0.334624410000000, 0.577399270000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.167312210000000, 0.832687790000000, 0.577399270000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.665375590000000, 0.832687790000000, 0.577399270000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.334624410000000, 0.167312210000000, 0.077399270000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.832687790000000, 0.665375590000000, 0.422600730000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.832687790000000, 0.665375590000000, 0.077399270000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.005156340000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.505156340000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.994843660000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.494843660000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.167312210000000, 0.334624410000000, 0.922600730000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.334624410000000, 0.167312210000000, 0.422600730000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.832687790000000, 0.167312210000000, 0.422600730000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.167312210000000, 0.832687790000000, 0.922600730000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.665375590000000, 0.832687790000000, 0.922600730000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.832687790000000, 0.167312210000000, 0.077399270000000 ] mass: 15.999400 - symbol: Ti # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.704021200000000 ] mass: 47.867000 - symbol: Ti # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.204021200000000 ] mass: 47.867000 - symbol: Ti # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.295978800000000 ] mass: 47.867000 - symbol: Ti # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.795978800000000 ] mass: 47.867000 - symbol: Ti # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.445612020000000 ] mass: 47.867000 - symbol: Ti # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.054387980000000 ] mass: 47.867000 - symbol: Ti # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.945612020000000 ] mass: 47.867000 - symbol: Ti # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.554387980000000 ] mass: 47.867000 - symbol: Y # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.373199140000000 ] mass: 88.905850 - symbol: Y # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.126800860000000 ] mass: 88.905850 - symbol: Y # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.626800860000000 ] mass: 88.905850 - symbol: Y # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.873199140000000 ] mass: 88.905850 - symbol: Ba # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.184068170000000 ] mass: 137.327000 - symbol: Ba # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.815931830000000 ] mass: 137.327000 - symbol: Ba # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590187750000000 ] mass: 137.327000 - symbol: Ba # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.090187750000000 ] mass: 137.327000 - symbol: Ba # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.409812250000000 ] mass: 137.327000 - symbol: Ba # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.909812250000000 ] mass: 137.327000 - symbol: Ba # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.684068170000000 ] mass: 137.327000 - symbol: Ba # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 58 coordinates: [ 0.666666670000000, 0.333333330000000, 0.315931830000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.169248465407662, 0.097715647015990, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.195431294362745, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.033709408892813 ] # c*unit_cell: lattice: - [ 5.908473070000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.954236530000000, 5.116887770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 29.665308079999999 ] # c points: - symbol: O # 1 coordinates: [ 0.034732130000000, 0.517366060000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.517366060000000, 0.482633940000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.517366060000000, 0.034732130000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.482633940000000, 0.965267870000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.482633940000000, 0.517366060000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.965267870000000, 0.482633940000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.824883390000000, 0.649766770000000, 0.669765910000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.824883390000000, 0.175116610000000, 0.669765910000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.350233230000000, 0.175116610000000, 0.669765910000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.649766770000000, 0.824883390000000, 0.169765910000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.175116610000000, 0.350233230000000, 0.330234090000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.175116610000000, 0.350233230000000, 0.169765910000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.175116610000000, 0.824883390000000, 0.169765910000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.350233230000000, 0.175116610000000, 0.830234090000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.824883390000000, 0.175116610000000, 0.830234090000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.175116610000000, 0.824883390000000, 0.330234090000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.649766770000000, 0.824883390000000, 0.330234090000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.824883390000000, 0.649766770000000, 0.830234090000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.167312210000000, 0.334624410000000, 0.577399270000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.167312210000000, 0.832687790000000, 0.577399270000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.665375590000000, 0.832687790000000, 0.577399270000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.334624410000000, 0.167312210000000, 0.077399270000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.832687790000000, 0.665375590000000, 0.422600730000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.832687790000000, 0.665375590000000, 0.077399270000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.005156340000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.505156340000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.994843660000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.494843660000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.167312210000000, 0.334624410000000, 0.922600730000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.334624410000000, 0.167312210000000, 0.422600730000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.832687790000000, 0.167312210000000, 0.422600730000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.167312210000000, 0.832687790000000, 0.922600730000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.665375590000000, 0.832687790000000, 0.922600730000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.832687790000000, 0.167312210000000, 0.077399270000000 ] mass: 15.999400 reduced_to: 34 - symbol: Ti # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.704021200000000 ] mass: 47.867000 reduced_to: 35 - symbol: Ti # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.204021200000000 ] mass: 47.867000 reduced_to: 36 - symbol: Ti # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.295978800000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.795978800000000 ] mass: 47.867000 reduced_to: 38 - symbol: Ti # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.445612020000000 ] mass: 47.867000 reduced_to: 39 - symbol: Ti # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.054387980000000 ] mass: 47.867000 reduced_to: 40 - symbol: Ti # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.945612020000000 ] mass: 47.867000 reduced_to: 41 - symbol: Ti # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.554387980000000 ] mass: 47.867000 reduced_to: 42 - symbol: Y # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.373199140000000 ] mass: 88.905850 reduced_to: 43 - symbol: Y # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.126800860000000 ] mass: 88.905850 reduced_to: 44 - symbol: Y # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.626800860000000 ] mass: 88.905850 reduced_to: 45 - symbol: Y # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.873199140000000 ] mass: 88.905850 reduced_to: 46 - symbol: Ba # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.184068170000000 ] mass: 137.327000 reduced_to: 47 - symbol: Ba # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.815931830000000 ] mass: 137.327000 reduced_to: 48 - symbol: Ba # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590187750000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.090187750000000 ] mass: 137.327000 reduced_to: 50 - symbol: Ba # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.409812250000000 ] mass: 137.327000 reduced_to: 51 - symbol: Ba # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.909812250000000 ] mass: 137.327000 reduced_to: 52 - symbol: Ba # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 54 - symbol: Ba # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.684068170000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 56 - symbol: Ba # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.666666670000000, 0.333333330000000, 0.315931830000000 ] mass: 137.327000 reduced_to: 58supercell: lattice: - [ 5.908473070000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.954236530000000, 5.116887770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 29.665308079999999 ] # c points: - symbol: O # 1 coordinates: [ 0.034732130000000, 0.517366060000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.517366060000000, 0.482633940000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.517366060000000, 0.034732130000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.482633940000000, 0.965267870000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.482633940000000, 0.517366060000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.965267870000000, 0.482633940000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.824883390000000, 0.649766770000000, 0.669765910000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.824883390000000, 0.175116610000000, 0.669765910000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.350233230000000, 0.175116610000000, 0.669765910000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.649766770000000, 0.824883390000000, 0.169765910000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.175116610000000, 0.350233230000000, 0.330234090000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.175116610000000, 0.350233230000000, 0.169765910000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.175116610000000, 0.824883390000000, 0.169765910000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.350233230000000, 0.175116610000000, 0.830234090000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.824883390000000, 0.175116610000000, 0.830234090000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.175116610000000, 0.824883390000000, 0.330234090000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.649766770000000, 0.824883390000000, 0.330234090000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.824883390000000, 0.649766770000000, 0.830234090000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.167312210000000, 0.334624410000000, 0.577399270000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.167312210000000, 0.832687790000000, 0.577399270000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.665375590000000, 0.832687790000000, 0.577399270000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.334624410000000, 0.167312210000000, 0.077399270000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.832687790000000, 0.665375590000000, 0.422600730000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.832687790000000, 0.665375590000000, 0.077399270000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.005156340000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.505156340000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.994843660000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.494843660000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.167312210000000, 0.334624410000000, 0.922600730000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.334624410000000, 0.167312210000000, 0.422600730000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.832687790000000, 0.167312210000000, 0.422600730000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.167312210000000, 0.832687790000000, 0.922600730000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.665375590000000, 0.832687790000000, 0.922600730000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.832687790000000, 0.167312210000000, 0.077399270000000 ] mass: 15.999400 reduced_to: 34 - symbol: Ti # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.704021200000000 ] mass: 47.867000 reduced_to: 35 - symbol: Ti # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.204021200000000 ] mass: 47.867000 reduced_to: 36 - symbol: Ti # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.295978800000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.795978800000000 ] mass: 47.867000 reduced_to: 38 - symbol: Ti # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.445612020000000 ] mass: 47.867000 reduced_to: 39 - symbol: Ti # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.054387980000000 ] mass: 47.867000 reduced_to: 40 - symbol: Ti # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.945612020000000 ] mass: 47.867000 reduced_to: 41 - symbol: Ti # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.554387980000000 ] mass: 47.867000 reduced_to: 42 - symbol: Y # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.373199140000000 ] mass: 88.905850 reduced_to: 43 - symbol: Y # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.126800860000000 ] mass: 88.905850 reduced_to: 44 - symbol: Y # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.626800860000000 ] mass: 88.905850 reduced_to: 45 - symbol: Y # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.873199140000000 ] mass: 88.905850 reduced_to: 46 - symbol: Ba # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.184068170000000 ] mass: 137.327000 reduced_to: 47 - symbol: Ba # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.815931830000000 ] mass: 137.327000 reduced_to: 48 - symbol: Ba # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590187750000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.090187750000000 ] mass: 137.327000 reduced_to: 50 - symbol: Ba # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.409812250000000 ] mass: 137.327000 reduced_to: 51 - symbol: Ba # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.909812250000000 ] mass: 137.327000 reduced_to: 52 - symbol: Ba # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 54 - symbol: Ba # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.684068170000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 56 - symbol: Ba # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.666666670000000, 0.333333330000000, 0.315931830000000 ] mass: 137.327000 reduced_to: 58displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0936776700000000, -0.0281524400000000, 0.0000000000000000 ] - [ 0.0001017800000000, -0.0000590300000000, 0.0000000000000000 ] - [ 0.0000000800000000, 0.0001157600000000, 0.0000000000000000 ] - [ 0.0063066900000000, 0.0238989100000000, 0.0000000000000000 ] - [ 0.0467661500000000, -0.0007216000000000, 0.0000000000000000 ] - [ -0.0000995800000000, -0.0000577200000000, 0.0000000000000000 ] - [ -0.0000009500000000, 0.0000179300000000, -0.0001042100000000 ] - [ 0.0000162500000000, -0.0000096400000000, -0.0001036600000000 ] - [ -0.0000157900000000, -0.0000083800000000, -0.0001039600000000 ] - [ 0.0110812900000000, 0.0048891500000000, -0.0040617900000000 ] - [ 0.0011617400000000, -0.0045607800000000, 0.0078809000000000 ] - [ 0.0011617400000000, -0.0045607800000000, -0.0078809000000000 ] - [ -0.0046525100000000, -0.0002144300000000, 0.0012125000000000 ] - [ -0.0000157900000000, -0.0000083800000000, 0.0001039600000000 ] - [ 0.0000162500000000, -0.0000096400000000, 0.0001036600000000 ] - [ -0.0046525100000000, -0.0002144300000000, -0.0012125000000000 ] - [ 0.0110812900000000, 0.0048891500000000, 0.0040617900000000 ] - [ -0.0000009500000000, 0.0000179300000000, 0.0001042100000000 ] - [ 0.0000012800000000, 0.0000670400000000, -0.0001227400000000 ] - [ 0.0000542600000000, -0.0000314500000000, -0.0001227700000000 ] - [ -0.0000526600000000, -0.0000316300000000, -0.0001262300000000 ] - [ 0.0008226200000000, 0.0002543500000000, 0.0001633000000000 ] - [ 0.0000556600000000, -0.0006287800000000, 0.0002088800000000 ] - [ 0.0000556600000000, -0.0006287800000000, -0.0002088800000000 ] - [ 0.0000241200000000, -0.0000244800000000, -0.0000079400000000 ] - [ -0.0000238900000000, -0.0000035900000000, 0.0001462300000000 ] - [ -0.0000238900000000, -0.0000035900000000, -0.0001462300000000 ] - [ 0.0000241200000000, -0.0000244800000000, 0.0000079400000000 ] - [ 0.0000012800000000, 0.0000670400000000, 0.0001227400000000 ] - [ 0.0008226200000000, 0.0002543500000000, -0.0001633000000000 ] - [ -0.0005517600000000, 0.0002819800000000, 0.0002293900000000 ] - [ 0.0000542600000000, -0.0000314500000000, 0.0001227700000000 ] - [ -0.0000526600000000, -0.0000316300000000, 0.0001262300000000 ] - [ -0.0005517600000000, 0.0002819800000000, -0.0002293900000000 ] - [ 0.0000003900000000, 0.0000003800000000, -0.0000245500000000 ] - [ 0.0147653100000000, 0.0002854100000000, -0.0045172200000000 ] - [ 0.0147653100000000, 0.0002854100000000, 0.0045172200000000 ] - [ 0.0000003900000000, 0.0000003800000000, 0.0000245500000000 ] - [ 0.0003019500000000, 0.0000963500000000, 0.0003956500000000 ] - [ 0.0003019500000000, 0.0000963500000000, -0.0003956500000000 ] - [ 0.0000020800000000, -0.0000045900000000, -0.0000437100000000 ] - [ 0.0000020800000000, -0.0000045900000000, 0.0000437100000000 ] - [ -0.0020454200000000, 0.0007781000000000, -0.0014527000000000 ] - [ -0.0020454200000000, 0.0007781000000000, 0.0014527000000000 ] - [ 0.0000007700000000, -0.0000004000000000, 0.0001835900000000 ] - [ 0.0000007700000000, -0.0000004000000000, -0.0001835900000000 ] - [ -0.0012294700000000, -0.0011840800000000, 0.0013159300000000 ] - [ 0.0000001000000000, -0.0000002900000000, -0.0000676900000000 ] - [ -0.0000004700000000, 0.0000000500000000, 0.0002800900000000 ] - [ 0.0002862200000000, -0.0002102800000000, 0.0006471500000000 ] - [ 0.0002862200000000, -0.0002102800000000, -0.0006471500000000 ] - [ -0.0000004700000000, 0.0000000500000000, -0.0002800900000000 ] - [ -0.0000295600000000, -0.0000144100000000, 0.0000324000000000 ] - [ -0.0000295600000000, -0.0000144100000000, -0.0000324000000000 ] - [ 0.0000001000000000, -0.0000002900000000, 0.0000676900000000 ] - [ 0.0000002800000000, -0.0000001600000000, 0.0000000000000000 ] - [ 0.0006591400000000, 0.0054891700000000, 0.0000000000000000 ] - [ -0.0012294700000000, -0.0011840800000000, -0.0013159300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0921455100000000, 0.0272711400000000, 0.0000000000000000 ] - [ 0.0001090600000000, -0.0000630200000000, 0.0000000000000000 ] - [ 0.0000001600000000, 0.0001246000000000, 0.0000000000000000 ] - [ -0.0064079300000000, -0.0241226100000000, 0.0000000000000000 ] - [ -0.0464378000000000, 0.0008345300000000, 0.0000000000000000 ] - [ -0.0001073500000000, -0.0000621400000000, 0.0000000000000000 ] - [ -0.0000006500000000, 0.0000182700000000, -0.0001012500000000 ] - [ 0.0000166600000000, -0.0000096400000000, -0.0001007500000000 ] - [ -0.0000157400000000, -0.0000083600000000, -0.0001010300000000 ] - [ -0.0109957700000000, -0.0048943300000000, 0.0039015700000000 ] - [ -0.0012236900000000, 0.0045201400000000, -0.0076902500000000 ] - [ -0.0012236900000000, 0.0045201400000000, 0.0076902500000000 ] - [ 0.0046139300000000, 0.0001765900000000, -0.0013213800000000 ] - [ -0.0000157400000000, -0.0000083600000000, 0.0001010300000000 ] - [ 0.0000166600000000, -0.0000096400000000, 0.0001007500000000 ] - [ 0.0046139300000000, 0.0001765900000000, 0.0013213800000000 ] - [ -0.0109957700000000, -0.0048943300000000, -0.0039015700000000 ] - [ -0.0000006500000000, 0.0000182700000000, 0.0001012500000000 ] - [ -0.0000004900000000, 0.0001084500000000, -0.0001177900000000 ] - [ 0.0000942400000000, -0.0000543800000000, -0.0001167100000000 ] - [ -0.0000995500000000, -0.0000573300000000, -0.0001144500000000 ] - [ -0.0006578900000000, -0.0001590600000000, -0.0004154700000000 ] - [ -0.0000560400000000, 0.0004345300000000, 0.0000428100000000 ] - [ -0.0000560400000000, 0.0004345300000000, -0.0000428100000000 ] - [ -0.0000240000000000, 0.0000244900000000, 0.0003250500000000 ] - [ 0.0000238300000000, 0.0000033000000000, 0.0001596900000000 ] - [ 0.0000238300000000, 0.0000033000000000, -0.0001596900000000 ] - [ -0.0000240000000000, 0.0000244900000000, -0.0003250500000000 ] - [ -0.0000004900000000, 0.0001084500000000, 0.0001177900000000 ] - [ -0.0006578900000000, -0.0001590600000000, 0.0004154700000000 ] - [ 0.0003871400000000, -0.0001865700000000, 0.0000234100000000 ] - [ 0.0000942400000000, -0.0000543800000000, 0.0001167100000000 ] - [ -0.0000995500000000, -0.0000573300000000, 0.0001144500000000 ] - [ 0.0003871400000000, -0.0001865700000000, -0.0000234100000000 ] - [ -0.0000016600000000, -0.0000002000000000, -0.0000149100000000 ] - [ -0.0138686200000000, 0.0004009600000000, 0.0032870200000000 ] - [ -0.0138686200000000, 0.0004009600000000, -0.0032870200000000 ] - [ -0.0000016600000000, -0.0000002000000000, 0.0000149100000000 ] - [ -0.0003047600000000, -0.0000954800000000, -0.0005960500000000 ] - [ -0.0003047600000000, -0.0000954800000000, 0.0005960500000000 ] - [ 0.0000015700000000, 0.0000025400000000, -0.0001449200000000 ] - [ 0.0000015700000000, 0.0000025400000000, 0.0001449200000000 ] - [ 0.0020295200000000, -0.0007800400000000, 0.0010908500000000 ] - [ 0.0020295200000000, -0.0007800400000000, -0.0010908500000000 ] - [ -0.0000007900000000, -0.0000002000000000, 0.0001902000000000 ] - [ -0.0000007900000000, -0.0000002000000000, -0.0001902000000000 ] - [ 0.0010220400000000, 0.0011067000000000, -0.0013976700000000 ] - [ 0.0000006200000000, 0.0000000100000000, -0.0000613500000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0002635200000000 ] - [ -0.0002838100000000, 0.0002108800000000, -0.0001042300000000 ] - [ -0.0002838100000000, 0.0002108800000000, 0.0001042300000000 ] - [ -0.0000002100000000, -0.0000001200000000, -0.0002635200000000 ] - [ 0.0000293500000000, 0.0000147600000000, -0.0000301200000000 ] - [ 0.0000293500000000, 0.0000147600000000, 0.0000301200000000 ] - [ 0.0000006200000000, 0.0000000100000000, 0.0000613500000000 ] - [ 0.0000000300000000, 0.0000000500000000, 0.0000000000000000 ] - [ -0.0006721500000000, -0.0055343900000000, 0.0000000000000000 ] - [ 0.0010220400000000, 0.0011067000000000, 0.0013976700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006989200000000, -0.0004035200000000, -0.1076184400000000 ] - [ 0.0001072900000000, -0.0000617900000000, 0.0031933200000000 ] - [ 0.0000001300000000, 0.0001238100000000, 0.0031933200000000 ] - [ -0.0000511800000000, -0.0001790000000000, -0.0270613600000000 ] - [ -0.0001806100000000, 0.0000451800000000, -0.0270613600000000 ] - [ -0.0001065900000000, -0.0000615400000000, 0.0031932700000000 ] - [ -0.0000003900000000, -0.0013133900000000, 0.0030539200000000 ] - [ -0.0011376200000000, 0.0006563600000000, 0.0030539200000000 ] - [ 0.0011377700000000, 0.0006568900000000, 0.0030539800000000 ] - [ -0.0100525900000000, -0.0058038600000000, 0.0023383600000000 ] - [ 0.0089169400000000, -0.0036607000000000, 0.0086416200000000 ] - [ -0.0087790200000000, 0.0035088300000000, 0.0083104000000000 ] - [ -0.0013507700000000, -0.0093572700000000, 0.0083104000000000 ] - [ -0.0011603300000000, -0.0006699200000000, 0.0032479300000000 ] - [ 0.0011603200000000, -0.0006701800000000, 0.0032475500000000 ] - [ 0.0012882100000000, 0.0095526400000000, 0.0086416200000000 ] - [ 0.0101335100000000, 0.0058505800000000, 0.0025945800000000 ] - [ -0.0000002400000000, 0.0013399600000000, 0.0032475500000000 ] - [ -0.0000012700000000, -0.0011669500000000, 0.0024480100000000 ] - [ -0.0010112400000000, 0.0005823800000000, 0.0024480100000000 ] - [ 0.0009982800000000, 0.0005763500000000, 0.0024498900000000 ] - [ -0.0015341100000000, -0.0008857200000000, 0.0035409900000000 ] - [ 0.0000420900000000, -0.0011658400000000, 0.0022725900000000 ] - [ -0.0000421200000000, 0.0009946800000000, 0.0020350800000000 ] - [ -0.0000039300000000, -0.0000022700000000, 0.0051077800000000 ] - [ 0.0000311800000000, 0.0000180000000000, 0.0052752700000000 ] - [ -0.0000308900000000, -0.0000178400000000, 0.0049429400000000 ] - [ 0.0000039300000000, 0.0000022700000000, 0.0047788000000000 ] - [ 0.0000017200000000, 0.0013295600000000, 0.0026860500000000 ] - [ 0.0016898900000000, 0.0009756600000000, 0.0037937800000000 ] - [ -0.0009886000000000, 0.0006193700000000, 0.0022725900000000 ] - [ 0.0011522900000000, -0.0006632900000000, 0.0026860500000000 ] - [ -0.0011412900000000, -0.0006589200000000, 0.0026884900000000 ] - [ 0.0008403600000000, -0.0005338200000000, 0.0020350800000000 ] - [ -0.0000002200000000, -0.0000001300000000, -0.0064190900000000 ] - [ 0.0170325900000000, 0.0098337700000000, 0.0368196700000000 ] - [ -0.0159705100000000, -0.0092205800000000, 0.0378755700000000 ] - [ -0.0000002100000000, -0.0000001200000000, -0.0063625900000000 ] - [ -0.0006979000000000, -0.0004029300000000, -0.0049192400000000 ] - [ 0.0006892800000000, 0.0003979500000000, -0.0047267500000000 ] - [ -0.0000053400000000, -0.0000030900000000, -0.0048627100000000 ] - [ 0.0000069200000000, 0.0000040000000000, -0.0046830100000000 ] - [ 0.0019088400000000, 0.0011020700000000, -0.0052002600000000 ] - [ -0.0018785500000000, -0.0010845800000000, -0.0048234200000000 ] - [ 0.0000005200000000, 0.0000003000000000, -0.0057290900000000 ] - [ -0.0000004400000000, -0.0000002500000000, -0.0061101100000000 ] - [ 0.0004139400000000, 0.0002389900000000, 0.0163751300000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0027967000000000 ] - [ -0.0000005700000000, -0.0000003300000000, -0.0039579500000000 ] - [ 0.0000836100000000, 0.0000482700000000, -0.0038140000000000 ] - [ -0.0000867900000000, -0.0000501100000000, -0.0043596500000000 ] - [ 0.0000003200000000, 0.0000001900000000, -0.0045005800000000 ] - [ 0.0000831700000000, 0.0000480200000000, -0.0035408700000000 ] - [ -0.0000825000000000, -0.0000476300000000, -0.0035427800000000 ] - [ 0.0000001900000000, 0.0000001100000000, -0.0026599800000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0023813800000000 ] - [ 0.0000024900000000, 0.0000014400000000, 0.0205651200000000 ] - [ -0.0007310600000000, -0.0004220800000000, 0.0167126800000000 ]- atom: 7 displacement: [ -0.0049999999981942, 0.0086602540388870, 0.0000000000000000 ] forces: - [ 0.0001059900000000, 0.0000615200000000, -0.0011471700000000 ] - [ 0.0034385200000000, -0.0034480000000000, 0.0012834800000000 ] - [ -0.0012617500000000, 0.0120493600000000, -0.0100427500000000 ] - [ -0.0000001400000000, -0.0001226000000000, -0.0011473100000000 ] - [ -0.0001080300000000, 0.0000625200000000, -0.0011472200000000 ] - [ -0.0046287300000000, 0.0001158900000000, -0.0075232600000000 ] - [ 0.0152911600000000, -0.1296201400000000, 0.0627363000000000 ] - [ -0.0286495700000000, 0.0376825100000000, 0.0122453700000000 ] - [ 0.0228673800000000, 0.0199729000000000, 0.0125926700000000 ] - [ 0.0004243100000000, 0.0002442600000000, -0.0012316100000000 ] - [ 0.0000009600000000, 0.0004322300000000, -0.0010423400000000 ] - [ 0.0000007700000000, -0.0004898400000000, -0.0012314100000000 ] - [ -0.0004249400000000, 0.0002454200000000, -0.0012309000000000 ] - [ 0.0015450500000000, 0.0004467800000000, -0.0004984600000000 ] - [ -0.0011539900000000, 0.0005530600000000, -0.0011746600000000 ] - [ 0.0003733200000000, -0.0002148500000000, -0.0010433300000000 ] - [ -0.0003746800000000, -0.0002161700000000, -0.0010428100000000 ] - [ 0.0001296800000000, -0.0011427400000000, -0.0005957800000000 ] - [ -0.0006494300000000, 0.0088443000000000, -0.0059716400000000 ] - [ 0.0016555400000000, -0.0008439400000000, -0.0006936600000000 ] - [ -0.0036682200000000, -0.0000053000000000, -0.0049068000000000 ] - [ 0.0004687100000000, 0.0002714300000000, -0.0010481800000000 ] - [ 0.0000012600000000, 0.0000594300000000, -0.0007840900000000 ] - [ -0.0000006100000000, -0.0005405900000000, -0.0010489100000000 ] - [ 0.0000016000000000, -0.0000023500000000, -0.0016756400000000 ] - [ -0.0000930700000000, -0.0001989700000000, 0.0010790900000000 ] - [ -0.0000028800000000, -0.0000014600000000, -0.0019281600000000 ] - [ -0.0000673800000000, -0.0000904600000000, -0.0033697600000000 ] - [ -0.0000078100000000, -0.0003378100000000, -0.0008890900000000 ] - [ -0.0000152900000000, -0.0000106400000000, -0.0007954800000000 ] - [ 0.0000551900000000, -0.0000297200000000, -0.0007862600000000 ] - [ -0.0002750300000000, 0.0001505800000000, -0.0007846700000000 ] - [ 0.0002885300000000, 0.0001725600000000, -0.0008344300000000 ] - [ -0.0004673300000000, 0.0002699800000000, -0.0010477700000000 ] - [ -0.0059655500000000, 0.0309011700000000, -0.0265844800000000 ] - [ 0.0000015000000000, -0.0000002300000000, 0.0022748400000000 ] - [ 0.0000014100000000, -0.0000008100000000, 0.0023304500000000 ] - [ -0.0026571000000000, 0.0029878500000000, 0.0044228900000000 ] - [ -0.0000219200000000, -0.0000276400000000, 0.0009949400000000 ] - [ -0.0000017800000000, 0.0000002400000000, 0.0018106200000000 ] - [ -0.0000255400000000, 0.0000461900000000, 0.0017060200000000 ] - [ 0.0018630300000000, 0.0003196800000000, 0.0022235600000000 ] - [ -0.0000016300000000, -0.0000019900000000, 0.0018609000000000 ] - [ -0.0000003000000000, 0.0000002200000000, 0.0023224700000000 ] - [ -0.0015634100000000, 0.0152962800000000, -0.0225772900000000 ] - [ 0.0001959800000000, -0.0000988200000000, 0.0015250000000000 ] - [ -0.0000002200000000, 0.0000001500000000, 0.0010447100000000 ] - [ 0.0004491300000000, -0.0006796800000000, 0.0009216000000000 ] - [ -0.0013705600000000, 0.0045198800000000, -0.0034894900000000 ] - [ 0.0000001600000000, -0.0000000100000000, 0.0017943700000000 ] - [ 0.0000019600000000, -0.0000007100000000, 0.0015618500000000 ] - [ -0.0000280100000000, 0.0000113600000000, 0.0011540500000000 ] - [ -0.0002381200000000, 0.0000201100000000, 0.0020163900000000 ] - [ 0.0000028400000000, -0.0000047800000000, 0.0012728200000000 ] - [ 0.0052740800000000, 0.0037575200000000, -0.0072563600000000 ] - [ -0.0007143200000000, -0.0013658100000000, -0.0063587100000000 ] - [ -0.0000003000000000, 0.0000002700000000, 0.0008578800000000 ] - [ -0.0000004000000000, 0.0000003900000000, 0.0008976000000000 ]- atom: 7 displacement: [ 0.0049999999981942, -0.0086602540388870, 0.0000000000000000 ] forces: - [ 0.0001051100000000, 0.0000609400000000, 0.0011507500000000 ] - [ -0.0032388400000000, 0.0034039300000000, -0.0013585300000000 ] - [ 0.0013041000000000, -0.0119690600000000, 0.0101412500000000 ] - [ -0.0000001900000000, -0.0001213900000000, 0.0011508100000000 ] - [ -0.0001070100000000, 0.0000617000000000, 0.0011509000000000 ] - [ 0.0044344800000000, -0.0001505400000000, 0.0075296200000000 ] - [ -0.0152163000000000, 0.1310992900000000, -0.0637589100000000 ] - [ 0.0288529600000000, -0.0378991900000000, -0.0125177400000000 ] - [ -0.0229615600000000, -0.0199609300000000, -0.0128483800000000 ] - [ -0.0004017400000000, -0.0002326400000000, 0.0010381900000000 ] - [ 0.0000003300000000, -0.0004602200000000, 0.0012416800000000 ] - [ 0.0000007300000000, 0.0004640800000000, 0.0010384000000000 ] - [ 0.0004010000000000, -0.0002315100000000, 0.0010388200000000 ] - [ -0.0015705700000000, -0.0004540400000000, 0.0006972800000000 ] - [ 0.0011841900000000, -0.0005641200000000, 0.0013716300000000 ] - [ -0.0003994500000000, 0.0002300900000000, 0.0012401600000000 ] - [ 0.0003990100000000, 0.0002293100000000, 0.0012406000000000 ] - [ -0.0001316800000000, 0.0011772500000000, 0.0007968900000000 ] - [ 0.0006360000000000, -0.0085650800000000, 0.0056618000000000 ] - [ -0.0015074100000000, 0.0007175300000000, 0.0004789200000000 ] - [ 0.0035058900000000, -0.0001150100000000, 0.0046466100000000 ] - [ -0.0003039400000000, -0.0001750900000000, 0.0008007500000000 ] - [ -0.0000024300000000, -0.0002540400000000, 0.0010359200000000 ] - [ -0.0000003700000000, 0.0003502300000000, 0.0008011800000000 ] - [ -0.0000016700000000, 0.0000030200000000, 0.0020118200000000 ] - [ 0.0000949500000000, 0.0001938800000000, -0.0007455700000000 ] - [ 0.0000028400000000, 0.0000013500000000, 0.0016133600000000 ] - [ 0.0000659500000000, 0.0000916000000000, 0.0030389200000000 ] - [ 0.0000087200000000, 0.0004987900000000, 0.0011272100000000 ] - [ 0.0001833900000000, 0.0001087600000000, 0.0010474500000000 ] - [ -0.0002199900000000, 0.0001245200000000, 0.0010369500000000 ] - [ 0.0004100300000000, -0.0002281800000000, 0.0010202600000000 ] - [ -0.0004280500000000, -0.0002537200000000, 0.0010715000000000 ] - [ 0.0003052500000000, -0.0001762400000000, 0.0008010300000000 ] - [ 0.0056442000000000, -0.0335294200000000, 0.0285759000000000 ] - [ 0.0000012900000000, -0.0000008500000000, -0.0023304400000000 ] - [ 0.0000013000000000, -0.0000001500000000, -0.0022862700000000 ] - [ 0.0026592400000000, -0.0030292300000000, -0.0043731700000000 ] - [ 0.0000183100000000, 0.0000296500000000, -0.0011946000000000 ] - [ -0.0000013100000000, 0.0000006600000000, -0.0016213300000000 ] - [ 0.0000293300000000, -0.0000475200000000, -0.0018881700000000 ] - [ -0.0018484800000000, -0.0003478300000000, -0.0020492500000000 ] - [ 0.0000014800000000, 0.0000022000000000, -0.0022585400000000 ] - [ -0.0000002900000000, 0.0000001700000000, -0.0019362900000000 ] - [ 0.0016654700000000, -0.0139310100000000, 0.0219267800000000 ] - [ -0.0001961100000000, 0.0000979400000000, -0.0019159800000000 ] - [ -0.0000002600000000, 0.0000002300000000, -0.0009170300000000 ] - [ -0.0004480200000000, 0.0006888200000000, -0.0010550100000000 ] - [ 0.0013628900000000, -0.0046466300000000, 0.0038782300000000 ] - [ 0.0000000500000000, 0.0000000600000000, -0.0012514900000000 ] - [ -0.0000018100000000, 0.0000001700000000, -0.0021093700000000 ] - [ 0.0000271500000000, -0.0000106500000000, -0.0017017900000000 ] - [ 0.0002363600000000, -0.0000169000000000, -0.0020096900000000 ] - [ -0.0000029400000000, 0.0000053500000000, -0.0012789000000000 ] - [ -0.0052340600000000, -0.0037363400000000, 0.0074527600000000 ] - [ 0.0006830200000000, 0.0014656700000000, 0.0064423800000000 ] - [ -0.0000002300000000, 0.0000002100000000, -0.0008598300000000 ] - [ -0.0000002900000000, 0.0000001300000000, -0.0010304000000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001050500000000, 0.0000607200000000, 0.0031452500000000 ] - [ -0.0077517800000000, -0.0060465800000000, 0.0085358000000000 ] - [ 0.0000000000000000, -0.0044622300000000, 0.0024491900000000 ] - [ 0.0000000000000000, -0.0001199300000000, 0.0031452600000000 ] - [ -0.0001050500000000, 0.0000607200000000, 0.0031452500000000 ] - [ 0.0077517800000000, -0.0060465800000000, 0.0085358000000000 ] - [ 0.0000000000000000, 0.0733129200000000, -0.0955428300000000 ] - [ 0.0127307400000000, -0.0069360900000000, -0.0237989200000000 ] - [ -0.0127307400000000, -0.0069360900000000, -0.0237989200000000 ] - [ -0.0011209700000000, -0.0006476200000000, 0.0030067200000000 ] - [ 0.0000000000000000, -0.0013342600000000, 0.0032053600000000 ] - [ 0.0000000000000000, 0.0012946300000000, 0.0030065100000000 ] - [ 0.0011209700000000, -0.0006476200000000, 0.0030067200000000 ] - [ -0.0006122100000000, -0.0011373600000000, 0.0038627800000000 ] - [ 0.0006122100000000, -0.0011373600000000, 0.0038627800000000 ] - [ -0.0011555500000000, 0.0006668700000000, 0.0032035700000000 ] - [ 0.0011555500000000, 0.0006668700000000, 0.0032035700000000 ] - [ 0.0000000000000000, 0.0008194100000000, 0.0023876000000000 ] - [ 0.0000000000000000, -0.0044483300000000, 0.0026102400000000 ] - [ -0.0031973700000000, -0.0015364800000000, 0.0028902200000000 ] - [ 0.0031973700000000, -0.0015364800000000, 0.0028902200000000 ] - [ -0.0009956900000000, -0.0005745200000000, 0.0024088200000000 ] - [ 0.0000000000000000, -0.0014134400000000, 0.0026599500000000 ] - [ 0.0000000000000000, 0.0011504200000000, 0.0024085600000000 ] - [ 0.0000000000000000, 0.0000018000000000, 0.0051333900000000 ] - [ 0.0000000000000000, -0.0007934900000000, 0.0060152000000000 ] - [ 0.0000000000000000, -0.0000106200000000, 0.0048191900000000 ] - [ 0.0000000000000000, 0.0002079800000000, 0.0045884300000000 ] - [ 0.0000000000000000, 0.0012923000000000, 0.0026153000000000 ] - [ 0.0012513300000000, 0.0007042700000000, 0.0026447100000000 ] - [ -0.0012513300000000, 0.0007042700000000, 0.0026447100000000 ] - [ 0.0011267100000000, -0.0006956500000000, 0.0026515400000000 ] - [ -0.0011267100000000, -0.0006956500000000, 0.0026515400000000 ] - [ 0.0009956900000000, -0.0005745200000000, 0.0024088200000000 ] - [ 0.0000000000000000, -0.0165121800000000, 0.0491083400000000 ] - [ 0.0000000000000000, -0.0000008200000000, -0.0063183600000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0062748800000000 ] - [ 0.0000000000000000, 0.0018675900000000, -0.0061712500000000 ] - [ 0.0000000000000000, -0.0000580700000000, -0.0050938400000000 ] - [ 0.0000000000000000, -0.0000013400000000, -0.0046277900000000 ] - [ 0.0000000000000000, 0.0000016500000000, -0.0048041400000000 ] - [ 0.0000000000000000, -0.0024775500000000, -0.0030762200000000 ] - [ 0.0000000000000000, -0.0000033100000000, -0.0060452800000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0056421000000000 ] - [ 0.0000000000000000, -0.0117171900000000, 0.0376418800000000 ] - [ 0.0000000000000000, 0.0003956800000000, -0.0060459000000000 ] - [ 0.0000000000000000, 0.0000002200000000, -0.0026229500000000 ] - [ 0.0000000000000000, -0.0007027600000000, -0.0024523700000000 ] - [ 0.0000000000000000, -0.0009088900000000, 0.0068260400000000 ] - [ 0.0000000000000000, 0.0000001200000000, -0.0038786700000000 ] - [ 0.0000000000000000, 0.0000007000000000, -0.0043642800000000 ] - [ 0.0000000000000000, -0.0000828300000000, -0.0044282900000000 ] - [ 0.0000000000000000, 0.0001635200000000, -0.0033628500000000 ] - [ 0.0000000000000000, -0.0000021400000000, -0.0034606500000000 ] - [ 0.0000000000000000, -0.0013899100000000, 0.0180379500000000 ] - [ 0.0000000000000000, -0.0017856900000000, 0.0055549100000000 ] - [ 0.0000000000000000, 0.0000002200000000, -0.0023458000000000 ] - [ 0.0000000000000000, 0.0000006900000000, -0.0027558100000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001081300000000, 0.0000622900000000, -0.0031543600000000 ] - [ 0.0078181300000000, 0.0058714600000000, -0.0084078900000000 ] - [ 0.0000000000000000, 0.0047310500000000, -0.0024747900000000 ] - [ 0.0000000000000000, -0.0001271100000000, -0.0031542900000000 ] - [ -0.0001081300000000, 0.0000622900000000, -0.0031543600000000 ] - [ -0.0078181300000000, 0.0058714600000000, -0.0084078900000000 ] - [ 0.0000000000000000, -0.0727102400000000, 0.0952575900000000 ] - [ -0.0127047300000000, 0.0069652200000000, 0.0236129800000000 ] - [ 0.0127047300000000, 0.0069652200000000, 0.0236129800000000 ] - [ 0.0011453100000000, 0.0006606800000000, -0.0032056500000000 ] - [ 0.0000000000000000, 0.0013104900000000, -0.0030168700000000 ] - [ 0.0000000000000000, -0.0013217300000000, -0.0032055700000000 ] - [ -0.0011453100000000, 0.0006606800000000, -0.0032056500000000 ] - [ 0.0005842200000000, 0.0011126700000000, -0.0036600300000000 ] - [ -0.0005842200000000, 0.0011126700000000, -0.0036600300000000 ] - [ 0.0011331000000000, -0.0006547800000000, -0.0030166700000000 ] - [ -0.0011331000000000, -0.0006547800000000, -0.0030166700000000 ] - [ 0.0000000000000000, -0.0007886700000000, -0.0021934600000000 ] - [ 0.0000000000000000, 0.0046264200000000, -0.0028427100000000 ] - [ 0.0033978100000000, 0.0014562100000000, -0.0031626600000000 ] - [ -0.0033978100000000, 0.0014562100000000, -0.0031626600000000 ] - [ 0.0011549200000000, 0.0006672300000000, -0.0026569200000000 ] - [ 0.0000000000000000, 0.0012275500000000, -0.0024212300000000 ] - [ 0.0000000000000000, -0.0013398700000000, -0.0026582100000000 ] - [ 0.0000000000000000, -0.0000013500000000, -0.0048605300000000 ] - [ 0.0000000000000000, 0.0008007200000000, -0.0057129900000000 ] - [ 0.0000000000000000, 0.0000101300000000, -0.0051622200000000 ] - [ 0.0000000000000000, -0.0002100800000000, -0.0049176500000000 ] - [ 0.0000000000000000, -0.0010932200000000, -0.0023721500000000 ] - [ -0.0010912200000000, -0.0006111600000000, -0.0024056800000000 ] - [ 0.0010912200000000, -0.0006111600000000, -0.0024056800000000 ] - [ -0.0009568500000000, 0.0005964900000000, -0.0024084300000000 ] - [ 0.0009568500000000, 0.0005964900000000, -0.0024084300000000 ] - [ -0.0011549200000000, 0.0006672300000000, -0.0026569200000000 ] - [ 0.0000000000000000, 0.0149126400000000, -0.0486451200000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0063018600000000 ] - [ 0.0000000000000000, -0.0000002100000000, 0.0063173500000000 ] - [ 0.0000000000000000, -0.0018249300000000, 0.0062364800000000 ] - [ 0.0000000000000000, 0.0000605000000000, 0.0049356400000000 ] - [ 0.0000000000000000, 0.0000008200000000, 0.0048198600000000 ] - [ 0.0000000000000000, -0.0000022100000000, 0.0046544500000000 ] - [ 0.0000000000000000, 0.0025100800000000, 0.0032507100000000 ] - [ 0.0000000000000000, 0.0000056100000000, 0.0056913800000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0060197100000000 ] - [ 0.0000000000000000, 0.0127320900000000, -0.0378347500000000 ] - [ 0.0000000000000000, -0.0003938400000000, 0.0056782300000000 ] - [ 0.0000000000000000, -0.0000002300000000, 0.0027604600000000 ] - [ 0.0000000000000000, 0.0006906900000000, 0.0023360900000000 ] - [ 0.0000000000000000, 0.0007083500000000, -0.0066360100000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0044398200000000 ] - [ 0.0000000000000000, -0.0000014800000000, 0.0038272800000000 ] - [ 0.0000000000000000, 0.0000819000000000, 0.0038934600000000 ] - [ 0.0000000000000000, -0.0001652500000000, 0.0033746700000000 ] - [ 0.0000000000000000, 0.0000021300000000, 0.0034733500000000 ] - [ 0.0000000000000000, 0.0013766000000000, -0.0179186000000000 ] - [ 0.0000000000000000, 0.0019408200000000, -0.0053044100000000 ] - [ 0.0000000000000000, 0.0000001000000000, 0.0023540600000000 ] - [ 0.0000000000000000, -0.0000010400000000, 0.0026397500000000 ]- atom: 19 displacement: [ -0.0049999999981942, 0.0086602540388870, 0.0000000000000000 ] forces: - [ 0.0000854500000000, 0.0000473400000000, -0.0010827000000000 ] - [ 0.0005382800000000, -0.0003543700000000, -0.0009182300000000 ] - [ -0.0001896600000000, 0.0008609100000000, -0.0016203400000000 ] - [ -0.0000005700000000, -0.0000928800000000, -0.0010720600000000 ] - [ -0.0000881500000000, 0.0000476900000000, -0.0010840600000000 ] - [ -0.0005917100000000, -0.0002848500000000, -0.0009607000000000 ] - [ -0.0006356700000000, 0.0086658300000000, -0.0039962300000000 ] - [ 0.0017543800000000, -0.0006653700000000, -0.0004537000000000 ] - [ -0.0035854400000000, 0.0002650400000000, -0.0033759000000000 ] - [ 0.0003984000000000, 0.0002290500000000, -0.0011751300000000 ] - [ 0.0000026600000000, 0.0001428700000000, -0.0010539500000000 ] - [ 0.0000008400000000, -0.0004595100000000, -0.0011759400000000 ] - [ -0.0003989600000000, 0.0002301000000000, -0.0011744600000000 ] - [ 0.0003518200000000, 0.0001852000000000, -0.0009629600000000 ] - [ -0.0003561100000000, 0.0001724100000000, -0.0010018300000000 ] - [ 0.0000888400000000, -0.0000914800000000, -0.0010684200000000 ] - [ -0.0000872200000000, -0.0000960700000000, -0.0010845000000000 ] - [ -0.0000089100000000, -0.0004113500000000, -0.0009554500000000 ] - [ 0.0132756000000000, -0.1903768000000000, 0.0738602700000000 ] - [ -0.0288176400000000, 0.0320265300000000, 0.0112009900000000 ] - [ 0.0273081700000000, 0.0175084800000000, 0.0147620100000000 ] - [ 0.0004539400000000, 0.0002621200000000, -0.0010022000000000 ] - [ -0.0000483700000000, 0.0011523400000000, 0.0008045000000000 ] - [ -0.0000003800000000, -0.0005241500000000, -0.0010022500000000 ] - [ 0.0000002400000000, -0.0000001000000000, -0.0015549500000000 ] - [ -0.0020231100000000, -0.0004095100000000, 0.0029512100000000 ] - [ 0.0000000100000000, -0.0000004600000000, -0.0018810500000000 ] - [ 0.0007628500000000, -0.0052840500000000, -0.0241634000000000 ] - [ -0.0000003200000000, -0.0003491800000000, -0.0007624600000000 ] - [ -0.0000358500000000, -0.0000324900000000, -0.0001224000000000 ] - [ 0.0000464700000000, -0.0001264900000000, -0.0001802600000000 ] - [ -0.0003025000000000, 0.0001742000000000, -0.0007579000000000 ] - [ 0.0003001200000000, 0.0001728800000000, -0.0007573300000000 ] - [ -0.0004525100000000, 0.0002608800000000, -0.0010018400000000 ] - [ 0.0013094600000000, 0.0001397900000000, 0.0035235000000000 ] - [ 0.0000017700000000, -0.0000058600000000, 0.0021522200000000 ] - [ 0.0000088900000000, 0.0000029000000000, 0.0023280400000000 ] - [ -0.0000228900000000, 0.0002335400000000, 0.0021625200000000 ] - [ 0.0000481900000000, -0.0006296800000000, 0.0004219400000000 ] - [ -0.0000018400000000, 0.0000011300000000, 0.0017382200000000 ] - [ 0.0000015000000000, 0.0000017600000000, 0.0015483800000000 ] - [ -0.0102296700000000, 0.1289479600000000, -0.0463253800000000 ] - [ -0.0000247100000000, 0.0002169500000000, 0.0008448200000000 ] - [ -0.0000001700000000, -0.0000000400000000, 0.0022188900000000 ] - [ -0.0017529200000000, 0.0040835700000000, -0.0183453500000000 ] - [ 0.0000090600000000, -0.0000122800000000, 0.0018287100000000 ] - [ -0.0000002100000000, 0.0000005500000000, 0.0009917800000000 ] - [ -0.0000010900000000, -0.0000468500000000, 0.0008255400000000 ] - [ 0.0047998300000000, 0.0046958700000000, -0.0055223100000000 ] - [ 0.0000002900000000, -0.0000004300000000, 0.0017140400000000 ] - [ -0.0000015600000000, -0.0000353300000000, 0.0041816500000000 ] - [ -0.0000020300000000, 0.0000010200000000, 0.0011660800000000 ] - [ -0.0013936500000000, -0.0008013400000000, -0.0045710000000000 ] - [ 0.0000001100000000, -0.0000004700000000, 0.0011989800000000 ] - [ -0.0003762200000000, 0.0003639700000000, -0.0027961100000000 ] - [ -0.0001184700000000, 0.0000289700000000, 0.0010579300000000 ] - [ -0.0000007700000000, -0.0000009300000000, 0.0008272300000000 ] - [ 0.0000021200000000, -0.0000295500000000, 0.0006533000000000 ]- atom: 19 displacement: [ 0.0049999999981942, -0.0086602540388870, 0.0000000000000000 ] forces: - [ 0.0001253100000000, 0.0000738100000000, 0.0010764400000000 ] - [ -0.0003306100000000, 0.0002339100000000, 0.0009163900000000 ] - [ 0.0001927300000000, -0.0006332700000000, 0.0016092800000000 ] - [ 0.0000006000000000, -0.0001505400000000, 0.0010657500000000 ] - [ -0.0001257900000000, 0.0000751200000000, 0.0010781100000000 ] - [ 0.0003893900000000, 0.0001653600000000, 0.0009583700000000 ] - [ 0.0006498700000000, -0.0087311500000000, 0.0038347200000000 ] - [ -0.0017262600000000, 0.0006996600000000, 0.0002244200000000 ] - [ 0.0035781400000000, -0.0002306700000000, 0.0031920300000000 ] - [ -0.0003733000000000, -0.0002170800000000, 0.0009730500000000 ] - [ -0.0000008800000000, -0.0001710800000000, 0.0012447500000000 ] - [ 0.0000010900000000, 0.0004304900000000, 0.0009743900000000 ] - [ 0.0003731000000000, -0.0002158600000000, 0.0009737600000000 ] - [ -0.0003733200000000, -0.0001974600000000, 0.0011548800000000 ] - [ 0.0003804100000000, -0.0001873900000000, 0.0011934900000000 ] - [ -0.0001143700000000, 0.0001052800000000, 0.0012571600000000 ] - [ 0.0001121900000000, 0.0001076200000000, 0.0012731300000000 ] - [ 0.0000078300000000, 0.0004354200000000, 0.0011472300000000 ] - [ -0.0137826900000000, 0.1857507300000000, -0.0721804100000000 ] - [ 0.0288875300000000, -0.0320616200000000, -0.0113690600000000 ] - [ -0.0272920600000000, -0.0175963700000000, -0.0148324700000000 ] - [ -0.0002904300000000, -0.0001676900000000, 0.0007495700000000 ] - [ 0.0000484600000000, -0.0013442700000000, -0.0005564800000000 ] - [ -0.0000002100000000, 0.0003353700000000, 0.0007494800000000 ] - [ 0.0000001900000000, -0.0000000900000000, 0.0018793700000000 ] - [ 0.0020361100000000, 0.0004120400000000, -0.0025657000000000 ] - [ 0.0000003900000000, -0.0000006100000000, 0.0015511900000000 ] - [ -0.0007752000000000, 0.0051132900000000, 0.0235160700000000 ] - [ 0.0000015500000000, 0.0005009300000000, 0.0009910900000000 ] - [ 0.0002022600000000, 0.0001289300000000, 0.0003710200000000 ] - [ -0.0002120600000000, 0.0002222200000000, 0.0004261200000000 ] - [ 0.0004316100000000, -0.0002492400000000, 0.0009852600000000 ] - [ -0.0004327300000000, -0.0002514200000000, 0.0009860900000000 ] - [ 0.0002918900000000, -0.0001687500000000, 0.0007497600000000 ] - [ -0.0013265400000000, -0.0001114100000000, -0.0035817400000000 ] - [ 0.0000013500000000, 0.0000036000000000, -0.0021883500000000 ] - [ -0.0000057400000000, -0.0000047500000000, -0.0022682100000000 ] - [ 0.0000194100000000, -0.0002292900000000, -0.0020945900000000 ] - [ -0.0000477100000000, 0.0006287400000000, -0.0006483300000000 ] - [ -0.0000009700000000, 0.0000001700000000, -0.0015341500000000 ] - [ 0.0000024700000000, -0.0000038500000000, -0.0017120400000000 ] - [ 0.0107255600000000, -0.1230294700000000, 0.0439031400000000 ] - [ 0.0000237500000000, -0.0002170100000000, -0.0012285900000000 ] - [ 0.0000001800000000, -0.0000005300000000, -0.0018195100000000 ] - [ 0.0016565100000000, -0.0049585500000000, 0.0194960300000000 ] - [ -0.0000092300000000, 0.0000114300000000, -0.0021995900000000 ] - [ 0.0000001500000000, -0.0000010400000000, -0.0008557000000000 ] - [ 0.0000022000000000, 0.0000449700000000, -0.0009498500000000 ] - [ -0.0048231200000000, -0.0047212100000000, 0.0060888000000000 ] - [ 0.0000014300000000, -0.0000013000000000, -0.0011572300000000 ] - [ 0.0000022800000000, 0.0000339200000000, -0.0046991600000000 ] - [ 0.0000015000000000, -0.0000016300000000, -0.0017045700000000 ] - [ 0.0014047000000000, 0.0006650600000000, 0.0044334900000000 ] - [ 0.0000002100000000, 0.0000001100000000, -0.0011939400000000 ] - [ 0.0003721300000000, -0.0003217700000000, 0.0029784800000000 ] - [ 0.0001204100000000, -0.0000315600000000, -0.0010587800000000 ] - [ 0.0000007000000000, 0.0000006300000000, -0.0008229400000000 ] - [ -0.0000023400000000, 0.0000291300000000, -0.0007809400000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001049500000000, 0.0000600000000000, 0.0025735600000000 ] - [ 0.0000232300000000, 0.0000097800000000, 0.0021604900000000 ] - [ 0.0000000000000000, 0.0004586300000000, 0.0036809800000000 ] - [ 0.0000000000000000, -0.0001158300000000, 0.0025758000000000 ] - [ -0.0001049500000000, 0.0000600000000000, 0.0025735600000000 ] - [ -0.0000232300000000, 0.0000097800000000, 0.0021604900000000 ] - [ 0.0000000000000000, -0.0067206200000000, 0.0026308900000000 ] - [ -0.0047948300000000, -0.0021000800000000, 0.0029413600000000 ] - [ 0.0047948300000000, -0.0021000800000000, 0.0029413600000000 ] - [ -0.0009142000000000, -0.0005284100000000, 0.0024419900000000 ] - [ 0.0000000000000000, -0.0010670400000000, 0.0026485600000000 ] - [ 0.0000000000000000, 0.0010561200000000, 0.0024414500000000 ] - [ 0.0009142000000000, -0.0005284100000000, 0.0024419900000000 ] - [ -0.0009707800000000, -0.0005016600000000, 0.0026451900000000 ] - [ 0.0009707800000000, -0.0005016600000000, 0.0026451900000000 ] - [ -0.0009357200000000, 0.0005284600000000, 0.0026335200000000 ] - [ 0.0009357200000000, 0.0005284600000000, 0.0026335200000000 ] - [ 0.0000000000000000, 0.0011842300000000, 0.0026091600000000 ] - [ 0.0000000000000000, 0.0845593900000000, -0.0816082500000000 ] - [ 0.0148887900000000, -0.0045559600000000, -0.0203744700000000 ] - [ -0.0148887900000000, -0.0045559600000000, -0.0203744700000000 ] - [ -0.0007942700000000, -0.0004582700000000, 0.0019465600000000 ] - [ 0.0000000000000000, 0.0006887600000000, 0.0028253100000000 ] - [ 0.0000000000000000, 0.0009163100000000, 0.0019465000000000 ] - [ 0.0000000000000000, 0.0000003600000000, 0.0042336900000000 ] - [ 0.0000000000000000, -0.0000287500000000, -0.0029474500000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0039068100000000 ] - [ 0.0000000000000000, -0.0093340600000000, 0.0038105600000000 ] - [ 0.0000000000000000, 0.0010991700000000, 0.0021962700000000 ] - [ 0.0003243200000000, 0.0002532600000000, 0.0022216600000000 ] - [ -0.0003243200000000, 0.0002532600000000, 0.0022216600000000 ] - [ 0.0009464900000000, -0.0005465300000000, 0.0021855400000000 ] - [ -0.0009464900000000, -0.0005465300000000, 0.0021855400000000 ] - [ 0.0007942700000000, -0.0004582700000000, 0.0019465600000000 ] - [ 0.0000000000000000, -0.0021982200000000, -0.0045582800000000 ] - [ 0.0000000000000000, -0.0000016600000000, -0.0051693200000000 ] - [ 0.0000000000000000, 0.0000005500000000, -0.0051204900000000 ] - [ 0.0000000000000000, -0.0006223100000000, -0.0051783100000000 ] - [ 0.0000000000000000, -0.0002971100000000, -0.0018266500000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0037637100000000 ] - [ 0.0000000000000000, -0.0000061400000000, -0.0039550400000000 ] - [ 0.0000000000000000, -0.0413309700000000, 0.0592894800000000 ] - [ 0.0000000000000000, 0.0000810400000000, -0.0050026100000000 ] - [ 0.0000000000000000, 0.0000004800000000, -0.0045795800000000 ] - [ 0.0000000000000000, -0.0073859600000000, 0.0333645400000000 ] - [ 0.0000000000000000, 0.0000139900000000, -0.0049514000000000 ] - [ 0.0000000000000000, 0.0000003300000000, -0.0021340700000000 ] - [ 0.0000000000000000, 0.0001196400000000, -0.0022738400000000 ] - [ 0.0000000000000000, -0.0005897400000000, 0.0195942600000000 ] - [ 0.0000000000000000, -0.0000006200000000, -0.0031207400000000 ] - [ 0.0000000000000000, 0.0000202100000000, -0.0042687100000000 ] - [ 0.0000000000000000, -0.0000003400000000, -0.0036676100000000 ] - [ 0.0000000000000000, -0.0016425400000000, 0.0048121300000000 ] - [ 0.0000000000000000, 0.0000007600000000, -0.0028312500000000 ] - [ 0.0000000000000000, -0.0032339800000000, -0.0023078200000000 ] - [ 0.0000000000000000, 0.0000727600000000, -0.0018806500000000 ] - [ 0.0000000000000000, -0.0000001500000000, -0.0019167800000000 ] - [ 0.0000000000000000, -0.0000177900000000, -0.0022546200000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001080300000000, 0.0000628200000000, -0.0025593400000000 ] - [ 0.0001874000000000, -0.0001321400000000, -0.0021514000000000 ] - [ 0.0000000000000000, -0.0002120100000000, -0.0036577000000000 ] - [ 0.0000000000000000, -0.0001275500000000, -0.0025615800000000 ] - [ -0.0001080300000000, 0.0000628200000000, -0.0025593400000000 ] - [ -0.0001874000000000, -0.0001321400000000, -0.0021514000000000 ] - [ 0.0000000000000000, 0.0067088000000000, -0.0028119600000000 ] - [ 0.0047564900000000, 0.0020627100000000, -0.0031016200000000 ] - [ -0.0047564900000000, 0.0020627100000000, -0.0031016200000000 ] - [ 0.0009361200000000, 0.0005397500000000, -0.0026264100000000 ] - [ 0.0000000000000000, 0.0010377300000000, -0.0024403100000000 ] - [ 0.0000000000000000, -0.0010812900000000, -0.0026263500000000 ] - [ -0.0009361200000000, 0.0005397500000000, -0.0026264100000000 ] - [ 0.0009375200000000, 0.0004833000000000, -0.0024318400000000 ] - [ -0.0009375200000000, 0.0004833000000000, -0.0024318400000000 ] - [ 0.0009098900000000, -0.0005148600000000, -0.0024260900000000 ] - [ -0.0009098900000000, -0.0005148600000000, -0.0024260900000000 ] - [ 0.0000000000000000, -0.0011471100000000, -0.0023964400000000 ] - [ 0.0000000000000000, -0.0840302700000000, 0.0807700600000000 ] - [ -0.0147111300000000, 0.0044223800000000, 0.0200958600000000 ] - [ 0.0147111300000000, 0.0044223800000000, 0.0200958600000000 ] - [ 0.0009589100000000, 0.0005537000000000, -0.0021859600000000 ] - [ 0.0000000000000000, -0.0008865300000000, -0.0025842800000000 ] - [ 0.0000000000000000, -0.0011086500000000, -0.0021862000000000 ] - [ 0.0000000000000000, -0.0000004100000000, -0.0038875000000000 ] - [ 0.0000000000000000, 0.0000316300000000, 0.0032943900000000 ] - [ 0.0000000000000000, -0.0000004700000000, -0.0042182000000000 ] - [ 0.0000000000000000, 0.0095243500000000, -0.0040762500000000 ] - [ 0.0000000000000000, -0.0009329300000000, -0.0019514700000000 ] - [ -0.0001652100000000, -0.0001602200000000, -0.0019720100000000 ] - [ 0.0001652100000000, -0.0001602200000000, -0.0019720100000000 ] - [ -0.0008035600000000, 0.0004629200000000, -0.0019413400000000 ] - [ 0.0008035600000000, 0.0004629200000000, -0.0019413400000000 ] - [ -0.0009589100000000, 0.0005537000000000, -0.0021859600000000 ] - [ 0.0000000000000000, 0.0021698500000000, 0.0044952200000000 ] - [ 0.0000000000000000, -0.0000005600000000, 0.0051050100000000 ] - [ 0.0000000000000000, -0.0000027800000000, 0.0051435700000000 ] - [ 0.0000000000000000, 0.0006186500000000, 0.0052055600000000 ] - [ 0.0000000000000000, 0.0003012400000000, 0.0016173400000000 ] - [ 0.0000000000000000, 0.0000004300000000, 0.0039488700000000 ] - [ 0.0000000000000000, 0.0000041100000000, 0.0037615800000000 ] - [ 0.0000000000000000, 0.0421813800000000, -0.0591065900000000 ] - [ 0.0000000000000000, -0.0000812400000000, 0.0046047000000000 ] - [ 0.0000000000000000, -0.0000001800000000, 0.0049463700000000 ] - [ 0.0000000000000000, 0.0064696800000000, -0.0323152800000000 ] - [ 0.0000000000000000, -0.0000147200000000, 0.0045490700000000 ] - [ 0.0000000000000000, -0.0000001900000000, 0.0022546700000000 ] - [ 0.0000000000000000, -0.0001193200000000, 0.0021394200000000 ] - [ 0.0000000000000000, 0.0005686300000000, -0.0189571800000000 ] - [ 0.0000000000000000, -0.0000015600000000, 0.0036568000000000 ] - [ 0.0000000000000000, -0.0000196400000000, 0.0037047800000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0031101400000000 ] - [ 0.0000000000000000, 0.0014323600000000, -0.0051074600000000 ] - [ 0.0000000000000000, -0.0000010600000000, 0.0028179100000000 ] - [ 0.0000000000000000, 0.0032127000000000, 0.0024525100000000 ] - [ 0.0000000000000000, -0.0000718200000000, 0.0018739600000000 ] - [ 0.0000000000000000, 0.0000002600000000, 0.0019105400000000 ] - [ 0.0000000000000000, 0.0000178900000000, 0.0021225700000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001303800000000, 0.0000369500000000, 0.0000008900000000 ] - [ 0.0000813800000000, -0.0000571400000000, 0.0000366000000000 ] - [ -0.0000174900000000, 0.0001195200000000, 0.0000059600000000 ] - [ 0.0000665200000000, -0.0001226400000000, 0.0000052500000000 ] - [ -0.0000836900000000, 0.0000867800000000, 0.0000092000000000 ] - [ -0.0001268300000000, -0.0000631700000000, -0.0000253800000000 ] - [ -0.0000038300000000, 0.0000130500000000, -0.0000949400000000 ] - [ 0.0000090200000000, -0.0000069100000000, -0.0000926100000000 ] - [ -0.0000144500000000, -0.0000057500000000, -0.0000958800000000 ] - [ -0.0001202500000000, -0.0001779700000000, -0.0007824900000000 ] - [ 0.0000066400000000, -0.0000139300000000, 0.0001024100000000 ] - [ 0.0001889800000000, -0.0000032300000000, -0.0000933000000000 ] - [ -0.0001262300000000, 0.0001824500000000, 0.0005988200000000 ] - [ -0.0000624000000000, -0.0001109400000000, 0.0002844300000000 ] - [ -0.0000275600000000, 0.0000943300000000, -0.0000781600000000 ] - [ -0.0000124200000000, 0.0000105100000000, 0.0000925300000000 ] - [ 0.0000124300000000, 0.0000028600000000, 0.0001108300000000 ] - [ 0.0001327400000000, 0.0000193700000000, 0.0001034300000000 ] - [ 0.0000005700000000, 0.0000836400000000, -0.0001157400000000 ] - [ 0.0000704700000000, -0.0000404800000000, -0.0001150600000000 ] - [ -0.0000717900000000, -0.0000419200000000, -0.0001159600000000 ] - [ 0.0007404600000000, -0.0019175100000000, -0.0001397200000000 ] - [ 0.0000000900000000, -0.0001012800000000, 0.0001299100000000 ] - [ 0.0040592500000000, -0.0000980600000000, -0.0000968800000000 ] - [ -0.0166687800000000, 0.0000192100000000, -0.0003299700000000 ] - [ 0.0000002400000000, 0.0000000100000000, 0.0001576400000000 ] - [ 0.0084680600000000, -0.0000384700000000, -0.0001918100000000 ] - [ 0.0000015800000000, 0.0000000000000000, -0.0001470400000000 ] - [ -0.0015376600000000, 0.0001654400000000, 0.0001224000000000 ] - [ 0.0000877200000000, 0.0000508000000000, 0.0001300600000000 ] - [ -0.0000851700000000, 0.0000494000000000, 0.0001292300000000 ] - [ -0.0047705200000000, 0.0018893900000000, 0.0082366500000000 ] - [ -0.0050036500000000, -0.0019780000000000, -0.0080936200000000 ] - [ 0.0005795600000000, 0.0020074800000000, -0.0000868400000000 ] - [ 0.0000215400000000, 0.0000002600000000, -0.0000402000000000 ] - [ -0.0005902300000000, 0.0000000800000000, -0.0000382000000000 ] - [ 0.0000023200000000, -0.0000004400000000, 0.0000162600000000 ] - [ 0.0002579400000000, 0.0000002800000000, 0.0000193700000000 ] - [ -0.0000023600000000, 0.0000011700000000, -0.0000963200000000 ] - [ -0.0049532300000000, 0.0000380500000000, 0.0000762800000000 ] - [ 0.0308891400000000, -0.0000358300000000, 0.0005779200000000 ] - [ 0.0000025000000000, -0.0000013100000000, 0.0000762900000000 ] - [ -0.0000043300000000, 0.0000002200000000, -0.0002037400000000 ] - [ 0.0000391000000000, -0.0000059200000000, 0.0001686700000000 ] - [ 0.0000012100000000, -0.0000000700000000, 0.0001838100000000 ] - [ -0.0008665000000000, -0.0000087800000000, -0.0002114400000000 ] - [ 0.0000301700000000, 0.0000005900000000, 0.0000574000000000 ] - [ 0.0001330500000000, 0.0000008900000000, -0.0000721500000000 ] - [ -0.0000000100000000, 0.0000000500000000, 0.0002669800000000 ] - [ 0.0012978600000000, 0.0000007900000000, 0.0001616200000000 ] - [ 0.0000010100000000, -0.0000003400000000, -0.0002821300000000 ] - [ -0.0011021900000000, 0.0000046600000000, -0.0002432800000000 ] - [ 0.0000000600000000, 0.0000002400000000, -0.0000058600000000 ] - [ -0.0111018200000000, -0.0000485300000000, 0.0000443000000000 ] - [ -0.0000044700000000, -0.0000001800000000, 0.0000615100000000 ] - [ -0.0000177200000000, 0.0000000100000000, -0.0000041700000000 ] - [ 0.0000611400000000, 0.0000001300000000, -0.0000040200000000 ] - [ 0.0000024100000000, 0.0000001800000000, -0.0000697100000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000771000000000, -0.0000445100000000, 0.0049430600000000 ] - [ 0.0000923300000000, -0.0000533000000000, 0.0051033500000000 ] - [ 0.0000000000000000, 0.0001066100000000, 0.0051033500000000 ] - [ 0.0000000000000000, 0.0000890300000000, 0.0049430600000000 ] - [ 0.0000771000000000, -0.0000445100000000, 0.0049430600000000 ] - [ -0.0000923300000000, -0.0000533000000000, 0.0051033500000000 ] - [ 0.0000000000000000, -0.0021099100000000, 0.0048813600000000 ] - [ -0.0018272300000000, 0.0010549500000000, 0.0048813600000000 ] - [ 0.0018272300000000, 0.0010549500000000, 0.0048813600000000 ] - [ 0.0009550300000000, 0.0005513900000000, 0.0057648900000000 ] - [ 0.0000000000000000, -0.0020639800000000, 0.0050942000000000 ] - [ 0.0000000000000000, -0.0011027800000000, 0.0057648900000000 ] - [ -0.0009550300000000, 0.0005513900000000, 0.0057648900000000 ] - [ -0.0032120600000000, -0.0018544800000000, 0.0048515900000000 ] - [ 0.0032120600000000, -0.0018544800000000, 0.0048515900000000 ] - [ -0.0017874600000000, 0.0010319900000000, 0.0050942000000000 ] - [ 0.0017874600000000, 0.0010319900000000, 0.0050942000000000 ] - [ 0.0000000000000000, 0.0037089700000000, 0.0048515900000000 ] - [ 0.0000000000000000, -0.0019325100000000, 0.0039526900000000 ] - [ -0.0016736000000000, 0.0009662600000000, 0.0039526900000000 ] - [ 0.0016736000000000, 0.0009662600000000, 0.0039526900000000 ] - [ 0.0028327800000000, 0.0016355100000000, -0.0032744100000000 ] - [ 0.0000000000000000, -0.0020286200000000, 0.0041628900000000 ] - [ 0.0000000000000000, -0.0032710200000000, -0.0032744100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3136186500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0081820400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0303237500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0077967100000000 ] - [ 0.0000000000000000, 0.0274164200000000, 0.0041043500000000 ] - [ 0.0017568300000000, 0.0010143100000000, 0.0041628900000000 ] - [ -0.0017568300000000, 0.0010143100000000, 0.0041628900000000 ] - [ 0.0237433100000000, -0.0137082100000000, 0.0041043500000000 ] - [ -0.0237433100000000, -0.0137082100000000, 0.0041043500000000 ] - [ -0.0028327800000000, 0.0016355100000000, -0.0032744100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0101622800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0112164600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100082400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0098022600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0076582000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0189582900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2443843600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0074847700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0095612900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000647900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0091742700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0140730300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024446100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051559000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063857900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0320741400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0069522300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0099652900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0055539000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0357504400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042543900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037323200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038916700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043443100000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002639700000000, 0.0001524000000000, -0.0049539900000000 ] - [ 0.0001068200000000, -0.0000616700000000, -0.0051099500000000 ] - [ 0.0000000000000000, 0.0001233500000000, -0.0051099500000000 ] - [ 0.0000000000000000, -0.0003048000000000, -0.0049539900000000 ] - [ -0.0002639700000000, 0.0001524000000000, -0.0049539900000000 ] - [ -0.0001068200000000, -0.0000616700000000, -0.0051099500000000 ] - [ 0.0000000000000000, 0.0021554800000000, -0.0050955800000000 ] - [ 0.0018667000000000, -0.0010777400000000, -0.0050955800000000 ] - [ -0.0018667000000000, -0.0010777400000000, -0.0050955800000000 ] - [ -0.0008650500000000, -0.0004994400000000, -0.0059751800000000 ] - [ 0.0000000000000000, 0.0020205900000000, -0.0049001100000000 ] - [ 0.0000000000000000, 0.0009988700000000, -0.0059751800000000 ] - [ 0.0008650500000000, -0.0004994400000000, -0.0059751800000000 ] - [ 0.0032002100000000, 0.0018476400000000, -0.0046666800000000 ] - [ -0.0032002100000000, 0.0018476400000000, -0.0046666800000000 ] - [ 0.0017498800000000, -0.0010102900000000, -0.0049001100000000 ] - [ -0.0017498800000000, -0.0010102900000000, -0.0049001100000000 ] - [ 0.0000000000000000, -0.0036952900000000, -0.0046666800000000 ] - [ 0.0000000000000000, 0.0020937400000000, -0.0041960600000000 ] - [ 0.0018132300000000, -0.0010468700000000, -0.0041960600000000 ] - [ -0.0018132300000000, -0.0010468700000000, -0.0041960600000000 ] - [ -0.0026442500000000, -0.0015266600000000, 0.0029467900000000 ] - [ 0.0000000000000000, 0.0018784600000000, -0.0039404600000000 ] - [ 0.0000000000000000, 0.0030533200000000, 0.0029467900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3263570300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0078506200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0298868400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0081793700000000 ] - [ 0.0000000000000000, -0.0276465200000000, -0.0037899700000000 ] - [ -0.0016268000000000, -0.0009392300000000, -0.0039404600000000 ] - [ 0.0016268000000000, -0.0009392300000000, -0.0039404600000000 ] - [ -0.0239425900000000, 0.0138232600000000, -0.0037899700000000 ] - [ 0.0239425900000000, 0.0138232600000000, -0.0037899700000000 ] - [ 0.0026442500000000, -0.0015266600000000, 0.0029467900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0101328100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0111644300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100738900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0098670500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0075089700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0184796400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2589511600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0076837500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0092127000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005560500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0095623700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0137713400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025996800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050570700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069562400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0295345700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0064070500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0106616300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055673000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0359179600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043957000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037425400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038957400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042199600000000 ]- atom: 35 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001062800000000, 0.0000616200000000, -0.0000035900000000 ] - [ 0.0140352100000000, 0.0001587400000000, 0.0168356400000000 ] - [ 0.0144252000000000, 0.0002836200000000, -0.0002331000000000 ] - [ -0.0000002000000000, -0.0001225100000000, -0.0000036100000000 ] - [ -0.0001077900000000, 0.0000622600000000, -0.0000035300000000 ] - [ 0.0146123700000000, 0.0000430100000000, -0.0161633500000000 ] - [ 0.0116252400000000, -0.0002665600000000, 0.0000001600000000 ] - [ 0.0319011100000000, -0.0118668700000000, -0.0146840000000000 ] - [ 0.0297164300000000, 0.0102972400000000, 0.0125545200000000 ] - [ 0.0000117300000000, 0.0000059900000000, -0.0001006100000000 ] - [ 0.0000009300000000, -0.0000100300000000, 0.0000934200000000 ] - [ 0.0000006500000000, -0.0000132700000000, -0.0001003700000000 ] - [ -0.0000122300000000, 0.0000069500000000, -0.0000999700000000 ] - [ 0.0039160200000000, -0.0008021400000000, 0.0016898000000000 ] - [ 0.0039535300000000, 0.0007926800000000, -0.0015066300000000 ] - [ -0.0000094700000000, 0.0000055200000000, 0.0000931200000000 ] - [ 0.0000089000000000, 0.0000041100000000, 0.0000923400000000 ] - [ 0.0053157500000000, 0.0000351900000000, 0.0001014000000000 ] - [ -0.0026351000000000, 0.0000807900000000, -0.0001061700000000 ] - [ -0.0004715300000000, -0.0012459800000000, -0.0020172100000000 ] - [ -0.0006299900000000, 0.0011606500000000, 0.0017647400000000 ] - [ 0.0000828900000000, 0.0000490100000000, -0.0001294900000000 ] - [ -0.0000154400000000, -0.0000962500000000, 0.0001218600000000 ] - [ -0.0000015300000000, -0.0001011300000000, -0.0001289400000000 ] - [ 0.0000229200000000, 0.0000002400000000, 0.0001591000000000 ] - [ -0.0005913000000000, 0.0000011700000000, 0.0001440500000000 ] - [ 0.0000009200000000, -0.0000000500000000, -0.0001612400000000 ] - [ 0.0002589200000000, -0.0000003400000000, -0.0001617000000000 ] - [ 0.0000437500000000, 0.0000785000000000, 0.0001129400000000 ] - [ 0.0000822700000000, 0.0000566700000000, 0.0001208600000000 ] - [ -0.0000819100000000, 0.0000385400000000, 0.0001223300000000 ] - [ 0.0002770400000000, -0.0001347900000000, 0.0006505600000000 ] - [ 0.0001438900000000, 0.0000577400000000, -0.0004238600000000 ] - [ -0.0000909100000000, 0.0000519000000000, -0.0001278900000000 ] - [ -0.1639720500000000, 0.0013415900000000, 0.0014904600000000 ] - [ 0.0000011200000000, -0.0000007500000000, -0.0000193800000000 ] - [ 0.0000012400000000, -0.0000007100000000, 0.0000356400000000 ] - [ -0.0549277300000000, -0.0000312700000000, -0.0000899900000000 ] - [ -0.0000409200000000, 0.0000012200000000, -0.0000873000000000 ] - [ 0.0000033700000000, 0.0000018400000000, 0.0001102400000000 ] - [ -0.0005038900000000, -0.0000003500000000, -0.0000826300000000 ] - [ -0.0031663800000000, 0.0000103700000000, 0.0000876600000000 ] - [ -0.0000044000000000, 0.0000002500000000, -0.0001873000000000 ] - [ 0.0000001300000000, 0.0000002500000000, 0.0002029100000000 ] - [ 0.0447040800000000, -0.0001265900000000, 0.0001423600000000 ] - [ 0.0012662900000000, -0.0000043000000000, -0.0001844200000000 ] - [ -0.0000000600000000, 0.0000001200000000, 0.0000677100000000 ] - [ 0.0102277900000000, 0.0000190800000000, -0.0000130700000000 ] - [ -0.0088994600000000, 0.0000170600000000, 0.0002922800000000 ] - [ -0.0000000500000000, 0.0000000600000000, 0.0002772400000000 ] - [ -0.0000001700000000, -0.0000001900000000, -0.0002668300000000 ] - [ -0.0000346000000000, 0.0000007100000000, -0.0002662600000000 ] - [ 0.0002462600000000, -0.0000010400000000, 0.0000054300000000 ] - [ 0.0000588100000000, 0.0000001300000000, 0.0000031800000000 ] - [ 0.0313656300000000, 0.0002394000000000, -0.0000450200000000 ] - [ 0.0177802000000000, -0.0001394400000000, 0.0000821500000000 ] - [ -0.0000002700000000, 0.0000001900000000, 0.0000034100000000 ] - [ 0.0000004900000000, 0.0000002100000000, -0.0000600500000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001028000000000, 0.0000593500000000, -0.0064013000000000 ] - [ -0.0042402200000000, 0.0024480900000000, 0.0377833700000000 ] - [ 0.0000000000000000, -0.0048961900000000, 0.0377833700000000 ] - [ 0.0000000000000000, -0.0001187000000000, -0.0064013000000000 ] - [ -0.0001028000000000, 0.0000593500000000, -0.0064013000000000 ] - [ 0.0042402200000000, 0.0024480900000000, 0.0377833700000000 ] - [ 0.0000000000000000, -0.0309739600000000, 0.0484818200000000 ] - [ -0.0268242400000000, 0.0154869800000000, 0.0484818200000000 ] - [ 0.0268242400000000, 0.0154869800000000, 0.0484818200000000 ] - [ 0.0023247200000000, 0.0013421800000000, -0.0064223300000000 ] - [ 0.0000000000000000, 0.0026513500000000, -0.0062096600000000 ] - [ 0.0000000000000000, -0.0026843500000000, -0.0064223300000000 ] - [ -0.0023247200000000, 0.0013421800000000, -0.0064223300000000 ] - [ 0.0043995000000000, 0.0025400500000000, -0.0061211200000000 ] - [ -0.0043995000000000, 0.0025400500000000, -0.0061211200000000 ] - [ 0.0022961400000000, -0.0013256700000000, -0.0062096600000000 ] - [ -0.0022961400000000, -0.0013256700000000, -0.0062096600000000 ] - [ 0.0000000000000000, -0.0050801100000000, -0.0061211200000000 ] - [ 0.0000000000000000, 0.0042119500000000, -0.0046812400000000 ] - [ 0.0036476500000000, -0.0021059700000000, -0.0046812400000000 ] - [ -0.0036476500000000, -0.0021059700000000, -0.0046812400000000 ] - [ 0.0022500300000000, 0.0012990600000000, -0.0052722200000000 ] - [ 0.0000000000000000, 0.0025691200000000, -0.0050146200000000 ] - [ 0.0000000000000000, -0.0025981100000000, -0.0052722200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0099955100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0110185500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0102314600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100295400000000 ] - [ 0.0000000000000000, -0.0023749500000000, -0.0050754200000000 ] - [ -0.0022249300000000, -0.0012845600000000, -0.0050146200000000 ] - [ 0.0022249300000000, -0.0012845600000000, -0.0050146200000000 ] - [ -0.0020567600000000, 0.0011874700000000, -0.0050754200000000 ] - [ 0.0020567600000000, 0.0011874700000000, -0.0050754200000000 ] - [ -0.0022500300000000, 0.0012990600000000, -0.0052722200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2877395700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0127851100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0128425100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0791711100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0098293800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0096871300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0096402200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0078289200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0117062200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0120616100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0151120200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0105194300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055352800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0079835200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0317201300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0087288800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0081063600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0076777300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068293500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0070630200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0469307500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0322771700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047767100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0054160600000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000943400000000, 0.0000544700000000, 0.0063674100000000 ] - [ 0.0035596800000000, -0.0020551800000000, -0.0369069200000000 ] - [ 0.0000000000000000, 0.0041103600000000, -0.0369069200000000 ] - [ 0.0000000000000000, -0.0001089300000000, 0.0063674100000000 ] - [ -0.0000943400000000, 0.0000544700000000, 0.0063674100000000 ] - [ -0.0035596800000000, -0.0020551800000000, -0.0369069200000000 ] - [ 0.0000000000000000, 0.0326924900000000, -0.0492664500000000 ] - [ 0.0283125300000000, -0.0163462500000000, -0.0492664500000000 ] - [ -0.0283125300000000, -0.0163462500000000, -0.0492664500000000 ] - [ -0.0022815300000000, -0.0013172400000000, 0.0061946800000000 ] - [ 0.0000000000000000, -0.0026969000000000, 0.0064004700000000 ] - [ 0.0000000000000000, 0.0026344900000000, 0.0061946800000000 ] - [ 0.0022815300000000, -0.0013172400000000, 0.0061946800000000 ] - [ -0.0043954400000000, -0.0025377100000000, 0.0062863700000000 ] - [ 0.0043954400000000, -0.0025377100000000, 0.0062863700000000 ] - [ -0.0023355900000000, 0.0013484500000000, 0.0064004700000000 ] - [ 0.0023355900000000, 0.0013484500000000, 0.0064004700000000 ] - [ 0.0000000000000000, 0.0050754200000000, 0.0062863700000000 ] - [ 0.0000000000000000, -0.0040048600000000, 0.0043828400000000 ] - [ -0.0034683100000000, 0.0020024300000000, 0.0043828400000000 ] - [ 0.0034683100000000, 0.0020024300000000, 0.0043828400000000 ] - [ -0.0020891900000000, -0.0012061900000000, 0.0050109400000000 ] - [ 0.0000000000000000, -0.0027432500000000, 0.0052387700000000 ] - [ 0.0000000000000000, 0.0024123800000000, 0.0050109400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0102869400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0113524200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0098447700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0096399200000000 ] - [ 0.0000000000000000, 0.0025360000000000, 0.0052971700000000 ] - [ 0.0023757300000000, 0.0013716300000000, 0.0052387700000000 ] - [ -0.0023757300000000, 0.0013716300000000, 0.0052387700000000 ] - [ 0.0021962400000000, -0.0012680000000000, 0.0052971700000000 ] - [ -0.0021962400000000, -0.0012680000000000, 0.0052971700000000 ] - [ 0.0020891900000000, -0.0012061900000000, 0.0050109400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2856531600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0127903200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0127321600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0772539600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0099923700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0094502100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0097876600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0075591700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0120297900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0116480600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0145816800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0108517100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053761000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0080738700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0316252700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0081498600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0086072800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0081934400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0067828400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0070296600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0471239400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0318762600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047540500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0055237200000000 ]- atom: 39 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004096200000000, 0.0001560500000000, -0.0006853500000000 ] - [ 0.0001048300000000, -0.0000572700000000, 0.0000012600000000 ] - [ 0.0000061100000000, 0.0001194600000000, 0.0000073100000000 ] - [ 0.0001387500000000, -0.0001239500000000, 0.0000038900000000 ] - [ 0.0001953900000000, -0.0000330100000000, 0.0007014800000000 ] - [ -0.0001029200000000, -0.0000632500000000, 0.0000136200000000 ] - [ 0.0000395300000000, 0.0000205900000000, -0.0000887600000000 ] - [ 0.0000028600000000, 0.0000214700000000, -0.0001430300000000 ] - [ -0.0000320000000000, -0.0000411000000000, -0.0000394700000000 ] - [ 0.0000613000000000, 0.0000025200000000, -0.0000875500000000 ] - [ -0.0037107100000000, 0.0000034400000000, 0.0001114500000000 ] - [ 0.0000559300000000, -0.0000079300000000, -0.0000885200000000 ] - [ 0.0000468500000000, 0.0000045900000000, -0.0000895000000000 ] - [ -0.0000152800000000, -0.0000082300000000, 0.0001052800000000 ] - [ 0.0000157500000000, -0.0000090300000000, 0.0001068400000000 ] - [ -0.0006383900000000, -0.0017620000000000, -0.0020548400000000 ] - [ -0.0006397400000000, 0.0017847200000000, 0.0022645800000000 ] - [ -0.0000005100000000, 0.0000171900000000, 0.0001065000000000 ] - [ -0.0000953600000000, 0.0001089800000000, -0.0001298800000000 ] - [ -0.0004811100000000, 0.0002195500000000, -0.0003890400000000 ] - [ -0.0006580000000000, -0.0003280000000000, 0.0001301200000000 ] - [ 0.0000854200000000, 0.0000492700000000, -0.0001240300000000 ] - [ 0.0209758100000000, -0.0003753200000000, 0.0000088100000000 ] - [ 0.0000004900000000, -0.0000953800000000, -0.0001193500000000 ] - [ 0.0000003300000000, 0.0000002100000000, 0.0001793000000000 ] - [ 0.0308847600000000, -0.0002566300000000, -0.0001123100000000 ] - [ 0.0000001800000000, -0.0000001000000000, -0.0001426100000000 ] - [ -0.0049518300000000, -0.0000625300000000, -0.0003002500000000 ] - [ 0.0000005900000000, 0.0000834100000000, 0.0001232100000000 ] - [ 0.1119564600000000, 0.0521295400000000, 0.0348807200000000 ] - [ 0.1167398600000000, -0.0557162200000000, -0.0374936600000000 ] - [ 0.0000700300000000, -0.0000403800000000, 0.0001223800000000 ] - [ -0.0000723200000000, -0.0000423800000000, 0.0001232200000000 ] - [ -0.0000779300000000, 0.0000455200000000, -0.0001139100000000 ] - [ -0.0000399600000000, 0.0000016200000000, -0.0000463200000000 ] - [ -0.0005040700000000, 0.0000011700000000, -0.0000419200000000 ] - [ -0.0031669700000000, 0.0000070100000000, 0.0000088300000000 ] - [ 0.0000034700000000, 0.0000001200000000, 0.0000147100000000 ] - [ -0.3357189700000000, 0.0043703200000000, 0.0032720300000000 ] - [ -0.0000053800000000, 0.0000007900000000, 0.0000779200000000 ] - [ 0.0000024400000000, -0.0000008300000000, -0.0000992200000000 ] - [ 0.0008530600000000, 0.0000036300000000, 0.0001716100000000 ] - [ 0.0352273600000000, -0.0001496500000000, -0.0002499100000000 ] - [ 0.0000033400000000, 0.0000002600000000, 0.0001806500000000 ] - [ -0.0001145500000000, -0.0000013700000000, 0.0002014600000000 ] - [ -0.0000007200000000, -0.0000002200000000, -0.0002068300000000 ] - [ 0.0000991800000000, -0.0000003000000000, 0.0000567700000000 ] - [ 0.0000001000000000, -0.0000001800000000, -0.0000705400000000 ] - [ 0.0000107000000000, -0.0000014500000000, 0.0002107800000000 ] - [ 0.0000014700000000, 0.0000000100000000, 0.0002607500000000 ] - [ 0.0191401300000000, 0.0001454500000000, -0.0003544800000000 ] - [ -0.0000001100000000, 0.0000000800000000, -0.0002809800000000 ] - [ 0.0172953400000000, -0.0001324500000000, 0.0001364600000000 ] - [ 0.0000004600000000, 0.0000000900000000, -0.0000099000000000 ] - [ 0.0000157400000000, -0.0000001400000000, 0.0000630000000000 ] - [ 0.0000036400000000, -0.0000001500000000, -0.0000058400000000 ] - [ 0.0001846800000000, -0.0000001500000000, -0.0000059800000000 ] - [ -0.0036051200000000, 0.0000125500000000, -0.0000709900000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006056800000000, 0.0003496900000000, -0.0048491200000000 ] - [ 0.0001607000000000, -0.0000927800000000, -0.0047862600000000 ] - [ 0.0000000000000000, 0.0001855600000000, -0.0047862600000000 ] - [ 0.0000000000000000, -0.0006993800000000, -0.0048491200000000 ] - [ -0.0006056800000000, 0.0003496900000000, -0.0048491200000000 ] - [ -0.0001607000000000, -0.0000927800000000, -0.0047862600000000 ] - [ 0.0000000000000000, 0.0012929300000000, -0.0051458500000000 ] - [ 0.0011197100000000, -0.0006464600000000, -0.0051458500000000 ] - [ -0.0011197100000000, -0.0006464600000000, -0.0051458500000000 ] - [ 0.0018150300000000, 0.0010479100000000, -0.0048438900000000 ] - [ 0.0000000000000000, 0.0024751300000000, -0.0031071600000000 ] - [ 0.0000000000000000, -0.0020958100000000, -0.0048438900000000 ] - [ -0.0018150300000000, 0.0010479100000000, -0.0048438900000000 ] - [ 0.0017133000000000, 0.0009891700000000, -0.0046611900000000 ] - [ -0.0017133000000000, 0.0009891700000000, -0.0046611900000000 ] - [ 0.0021435300000000, -0.0012375700000000, -0.0031071600000000 ] - [ -0.0021435300000000, -0.0012375700000000, -0.0031071600000000 ] - [ 0.0000000000000000, -0.0019783500000000, -0.0046611900000000 ] - [ 0.0000000000000000, 0.0006999800000000, -0.0018347900000000 ] - [ 0.0006062000000000, -0.0003499900000000, -0.0018347900000000 ] - [ -0.0006062000000000, -0.0003499900000000, -0.0018347900000000 ] - [ 0.0017199000000000, 0.0009929800000000, -0.0039955000000000 ] - [ 0.0000000000000000, -0.0514891600000000, 0.0594598900000000 ] - [ 0.0000000000000000, -0.0019859700000000, -0.0039955000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0074580000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2590142600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0077921600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0186537600000000 ] - [ 0.0000000000000000, -0.0018058300000000, -0.0037535200000000 ] - [ 0.0445909200000000, 0.0257445800000000, 0.0594598900000000 ] - [ -0.0445909200000000, 0.0257445800000000, 0.0594598900000000 ] - [ -0.0015638900000000, 0.0009029100000000, -0.0037535200000000 ] - [ 0.0015638900000000, 0.0009029100000000, -0.0037535200000000 ] - [ -0.0017199000000000, 0.0009929800000000, -0.0039955000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0099369800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0097232300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0077907600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0096436600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4430660200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073284900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071360700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008897500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0126827600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0091098500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0067244300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0087491600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042167300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040338100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0218198000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066375500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0204315900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0060814700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0271949600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052952100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036197200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036254000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034066400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0123754200000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0004005500000000, -0.0002312600000000, 0.0048017000000000 ] - [ 0.0000509300000000, -0.0000294000000000, 0.0047485200000000 ] - [ 0.0000000000000000, 0.0000588100000000, 0.0047485200000000 ] - [ 0.0000000000000000, 0.0004625200000000, 0.0048017000000000 ] - [ 0.0004005500000000, -0.0002312600000000, 0.0048017000000000 ] - [ -0.0000509300000000, -0.0000294000000000, 0.0047485200000000 ] - [ 0.0000000000000000, -0.0012551300000000, 0.0048943700000000 ] - [ -0.0010869700000000, 0.0006275700000000, 0.0048943700000000 ] - [ 0.0010869700000000, 0.0006275700000000, 0.0048943700000000 ] - [ -0.0017818100000000, -0.0010287300000000, 0.0046083100000000 ] - [ 0.0000000000000000, -0.0024576500000000, 0.0032336500000000 ] - [ 0.0000000000000000, 0.0020574500000000, 0.0046083100000000 ] - [ 0.0017818100000000, -0.0010287300000000, 0.0046083100000000 ] - [ -0.0017143200000000, -0.0009897600000000, 0.0048080800000000 ] - [ 0.0017143200000000, -0.0009897600000000, 0.0048080800000000 ] - [ -0.0021283900000000, 0.0012288200000000, 0.0032336500000000 ] - [ 0.0021283900000000, 0.0012288200000000, 0.0032336500000000 ] - [ 0.0000000000000000, 0.0019795200000000, 0.0048080800000000 ] - [ 0.0000000000000000, -0.0005240100000000, 0.0016070300000000 ] - [ -0.0004538100000000, 0.0002620000000000, 0.0016070300000000 ] - [ 0.0004538100000000, 0.0002620000000000, 0.0016070300000000 ] - [ -0.0015492800000000, -0.0008944800000000, 0.0037180200000000 ] - [ 0.0000000000000000, 0.0526715100000000, -0.0589265500000000 ] - [ 0.0000000000000000, 0.0017889600000000, 0.0037180200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0077175200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2443245800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073974800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0187695100000000 ] - [ 0.0000000000000000, 0.0019632900000000, 0.0039575000000000 ] - [ -0.0456148700000000, -0.0263357600000000, -0.0589265500000000 ] - [ 0.0456148700000000, -0.0263357600000000, -0.0589265500000000 ] - [ 0.0017002600000000, -0.0009816500000000, 0.0039575000000000 ] - [ -0.0017002600000000, -0.0009816500000000, 0.0039575000000000 ] - [ 0.0015492800000000, -0.0008944800000000, 0.0037180200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0098901100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0097019500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0076087400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0095036800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4276538400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0070693000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0072660100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007311300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0127653200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0086549800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063239800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0090464700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040457800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041310700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0210328700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0060240500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0199239400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0065836100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0267089100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052521700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034600900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035917600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033703300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0126061200000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0019502500000000, 0.0008371700000000, 0.0018844400000000 ] - [ 0.0001059000000000, -0.0000608800000000, -0.0000000400000000 ] - [ 0.0000007300000000, 0.0001201500000000, 0.0000002000000000 ] - [ -0.0033868500000000, -0.0001067500000000, 0.0000120600000000 ] - [ -0.0021265100000000, -0.0007198800000000, -0.0019025100000000 ] - [ -0.0001029400000000, -0.0000599100000000, 0.0000005700000000 ] - [ 0.0000022900000000, 0.0000168000000000, -0.0000997100000000 ] - [ 0.0000141900000000, -0.0000062300000000, -0.0001024300000000 ] - [ -0.0000158000000000, -0.0000099200000000, -0.0000965800000000 ] - [ -0.0001743200000000, 0.0001262300000000, 0.0002451400000000 ] - [ 0.0032352300000000, -0.0000850300000000, 0.0001585000000000 ] - [ -0.0003912600000000, -0.0000109000000000, -0.0000965500000000 ] - [ -0.0001926700000000, -0.0001137600000000, -0.0004385000000000 ] - [ -0.0000120700000000, -0.0000062400000000, 0.0000991000000000 ] - [ 0.0000127600000000, -0.0000074300000000, 0.0000988600000000 ] - [ 0.0139945400000000, -0.0062691400000000, -0.0110453000000000 ] - [ 0.0129334800000000, 0.0055470700000000, 0.0101358700000000 ] - [ -0.0000007300000000, 0.0000139200000000, 0.0000990000000000 ] - [ 0.0000488200000000, 0.0000913500000000, -0.0001205000000000 ] - [ 0.0002762200000000, -0.0001313200000000, -0.0000508100000000 ] - [ 0.0001219500000000, 0.0000421400000000, -0.0001913000000000 ] - [ 0.0000718400000000, 0.0000525500000000, -0.0001136700000000 ] - [ 0.0034127000000000, -0.0000423500000000, 0.0000531800000000 ] - [ -0.0000186500000000, -0.0001000000000000, -0.0001258700000000 ] - [ -0.0000042100000000, 0.0000002300000000, 0.0001645400000000 ] - [ -0.0008662800000000, -0.0000029300000000, 0.0001643000000000 ] - [ 0.0000008500000000, -0.0000002000000000, -0.0001546700000000 ] - [ 0.0000388500000000, 0.0000001700000000, -0.0001801300000000 ] - [ 0.0000004800000000, 0.0000826400000000, 0.0001183100000000 ] - [ 0.0052028600000000, 0.0010677900000000, 0.0065242300000000 ] - [ 0.0043378600000000, -0.0005033600000000, -0.0054786600000000 ] - [ 0.0000699600000000, -0.0000404000000000, 0.0001176100000000 ] - [ -0.0000712100000000, -0.0000416700000000, 0.0001181300000000 ] - [ -0.0001002200000000, 0.0000474000000000, -0.0001380000000000 ] - [ -0.0000052500000000, -0.0000000300000000, -0.0000263400000000 ] - [ 0.0012680500000000, -0.0000072900000000, -0.0000247700000000 ] - [ 0.0447075800000000, -0.0001238600000000, 0.0000234600000000 ] - [ -0.0000012800000000, 0.0000000100000000, 0.0000290300000000 ] - [ 0.0352245900000000, 0.0001071600000000, -0.0000587800000000 ] - [ 0.0000015000000000, 0.0000009400000000, 0.0000929000000000 ] - [ 0.0000006400000000, -0.0000007700000000, -0.0000872200000000 ] - [ -0.0001130600000000, -0.0000015100000000, 0.0000939700000000 ] - [ -0.1408795000000000, 0.0003716100000000, 0.0001035800000000 ] - [ 0.0001540900000000, 0.0000001400000000, 0.0001937100000000 ] - [ -0.0000006000000000, 0.0000000300000000, 0.0001956600000000 ] - [ -0.0000002400000000, -0.0000002100000000, -0.0001921400000000 ] - [ -0.0003515600000000, 0.0000017500000000, 0.0000627900000000 ] - [ 0.0000003100000000, -0.0000001000000000, -0.0000636200000000 ] - [ 0.0000281500000000, -0.0000000100000000, 0.0002683900000000 ] - [ -0.0000349500000000, 0.0000000000000000, 0.0002716300000000 ] - [ 0.0222090500000000, -0.0001649600000000, -0.0001995900000000 ] - [ -0.0000004500000000, 0.0000000100000000, -0.0002706500000000 ] - [ -0.0046004600000000, -0.0000092400000000, -0.0000247300000000 ] - [ -0.0000013900000000, 0.0000002000000000, -0.0000010600000000 ] - [ -0.0000029300000000, -0.0000001700000000, 0.0000645400000000 ] - [ 0.0000004700000000, 0.0000000100000000, 0.0000000000000000 ] - [ -0.0044984800000000, 0.0000099400000000, 0.0000252200000000 ] - [ 0.0124281600000000, 0.0000890400000000, -0.0001347600000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0011771000000000, -0.0006796000000000, -0.0050302600000000 ] - [ 0.0001054800000000, -0.0000609000000000, -0.0059183300000000 ] - [ 0.0000000000000000, 0.0001218000000000, -0.0059183300000000 ] - [ 0.0000000000000000, 0.0013592000000000, -0.0050302600000000 ] - [ 0.0011771000000000, -0.0006796000000000, -0.0050302600000000 ] - [ -0.0001054800000000, -0.0000609000000000, -0.0059183300000000 ] - [ 0.0000000000000000, 0.0023956200000000, -0.0059615500000000 ] - [ 0.0020746700000000, -0.0011978100000000, -0.0059615500000000 ] - [ -0.0020746700000000, -0.0011978100000000, -0.0059615500000000 ] - [ 0.0017434400000000, 0.0010065800000000, -0.0059626300000000 ] - [ 0.0000000000000000, -0.0251443100000000, 0.0375601800000000 ] - [ 0.0000000000000000, -0.0020131500000000, -0.0059626300000000 ] - [ -0.0017434400000000, 0.0010065800000000, -0.0059626300000000 ] - [ 0.0021249800000000, 0.0012268600000000, -0.0057506700000000 ] - [ -0.0021249800000000, 0.0012268600000000, -0.0057506700000000 ] - [ -0.0217756100000000, 0.0125721600000000, 0.0375601800000000 ] - [ 0.0217756100000000, 0.0125721600000000, 0.0375601800000000 ] - [ 0.0000000000000000, -0.0024537200000000, -0.0057506700000000 ] - [ 0.0000000000000000, 0.0012694700000000, -0.0049240300000000 ] - [ 0.0010993900000000, -0.0006347300000000, -0.0049240300000000 ] - [ -0.0010993900000000, -0.0006347300000000, -0.0049240300000000 ] - [ 0.0020775200000000, 0.0011994500000000, -0.0048659000000000 ] - [ 0.0000000000000000, -0.0224159800000000, 0.0332967600000000 ] - [ 0.0000000000000000, -0.0023989100000000, -0.0048659000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0092194000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0137349300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0095674500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004640400000000 ] - [ 0.0000000000000000, -0.0022599000000000, -0.0046494000000000 ] - [ 0.0194128000000000, 0.0112079900000000, 0.0332967600000000 ] - [ -0.0194128000000000, 0.0112079900000000, 0.0332967600000000 ] - [ -0.0019571300000000, 0.0011299500000000, -0.0046494000000000 ] - [ 0.0019571300000000, 0.0011299500000000, -0.0046494000000000 ] - [ -0.0020775200000000, 0.0011994500000000, -0.0048659000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0118554700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0106714400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0149312100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0118826000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0126203200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0089860400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088037100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066209000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2103961800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0111934700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0109535500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0108049400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049422500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049933700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0090263800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0081357300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0364814700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0075461700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0195165500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0065141700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050816000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044236800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0187353700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0117580200000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0013728500000000, 0.0007926200000000, 0.0049901500000000 ] - [ 0.0001035800000000, -0.0000598000000000, 0.0059161700000000 ] - [ 0.0000000000000000, 0.0001196100000000, 0.0059161700000000 ] - [ 0.0000000000000000, -0.0015852300000000, 0.0049901500000000 ] - [ -0.0013728500000000, 0.0007926200000000, 0.0049901500000000 ] - [ -0.0001035800000000, -0.0000598000000000, 0.0059161700000000 ] - [ 0.0000000000000000, -0.0023581300000000, 0.0057613600000000 ] - [ -0.0020422000000000, 0.0011790600000000, 0.0057613600000000 ] - [ 0.0020422000000000, 0.0011790600000000, 0.0057613600000000 ] - [ -0.0016931400000000, -0.0009775300000000, 0.0057576000000000 ] - [ 0.0000000000000000, 0.0262362900000000, -0.0379120200000000 ] - [ 0.0000000000000000, 0.0019550700000000, 0.0057576000000000 ] - [ 0.0016931400000000, -0.0009775300000000, 0.0057576000000000 ] - [ -0.0021457700000000, -0.0012388600000000, 0.0059375300000000 ] - [ 0.0021457700000000, -0.0012388600000000, 0.0059375300000000 ] - [ 0.0227213000000000, -0.0131181500000000, -0.0379120200000000 ] - [ -0.0227213000000000, -0.0131181500000000, -0.0379120200000000 ] - [ 0.0000000000000000, 0.0024777200000000, 0.0059375300000000 ] - [ 0.0000000000000000, -0.0011133500000000, 0.0046842000000000 ] - [ -0.0009641900000000, 0.0005566800000000, 0.0046842000000000 ] - [ 0.0009641900000000, 0.0005566800000000, 0.0046842000000000 ] - [ -0.0019228200000000, -0.0011101400000000, 0.0046237400000000 ] - [ 0.0000000000000000, 0.0212631100000000, -0.0323820700000000 ] - [ 0.0000000000000000, 0.0022202800000000, 0.0046237400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0095175700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0140994500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0092146100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001572000000000 ] - [ 0.0000000000000000, 0.0024366500000000, 0.0048847900000000 ] - [ -0.0184144000000000, -0.0106315600000000, -0.0323820700000000 ] - [ 0.0184144000000000, -0.0106315600000000, -0.0323820700000000 ] - [ 0.0021102000000000, -0.0012183200000000, 0.0048847900000000 ] - [ -0.0021102000000000, -0.0012183200000000, 0.0048847900000000 ] - [ 0.0019228200000000, -0.0011101400000000, 0.0046237400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0118924000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0106927200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0147508000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0118233200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0128407400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0087975600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0089661100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0064260900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2097699200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0108251900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0105874700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0111590400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048010000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051103200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0084635800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0075710000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0355900400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0080891600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0192552300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0065042200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049446000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044141200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0189826900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0117642200000000 ]- atom: 47 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009147400000000, -0.0010360000000000, 0.0006566700000000 ] - [ 0.0001053700000000, -0.0000608600000000, 0.0000007200000000 ] - [ 0.0000002100000000, 0.0001201400000000, 0.0000005800000000 ] - [ 0.0008583500000000, -0.0001729400000000, 0.0000065100000000 ] - [ -0.0013385200000000, 0.0012556300000000, -0.0004865000000000 ] - [ -0.0001038500000000, -0.0000601300000000, 0.0000005100000000 ] - [ -0.0000005800000000, 0.0000157000000000, -0.0001003700000000 ] - [ 0.0000144200000000, -0.0000081700000000, -0.0000994600000000 ] - [ -0.0000138900000000, -0.0000072900000000, -0.0000999900000000 ] - [ 0.0006251300000000, 0.0064157300000000, -0.0012970300000000 ] - [ -0.0008963800000000, -0.0000206900000000, 0.0000950300000000 ] - [ -0.0105031600000000, -0.0000200600000000, -0.0001087000000000 ] - [ 0.0006111400000000, -0.0064302300000000, 0.0010995200000000 ] - [ -0.0000111700000000, -0.0000058100000000, 0.0000990000000000 ] - [ 0.0000124100000000, -0.0000070500000000, 0.0000974900000000 ] - [ -0.0008374700000000, -0.0000386800000000, -0.0005072200000000 ] - [ -0.0007969900000000, 0.0000527600000000, 0.0006995700000000 ] - [ -0.0000005100000000, 0.0000131600000000, 0.0000982900000000 ] - [ 0.0000007500000000, 0.0000869600000000, -0.0001205600000000 ] - [ 0.0000741700000000, -0.0000425100000000, -0.0001200600000000 ] - [ -0.0000740800000000, -0.0000433600000000, -0.0001207500000000 ] - [ 0.0005504800000000, -0.0001060700000000, -0.0029161300000000 ] - [ 0.0000027300000000, -0.0001004900000000, 0.0001270300000000 ] - [ 0.0007479600000000, -0.0000853700000000, -0.0001320000000000 ] - [ 0.0000302100000000, 0.0000011500000000, 0.0001747900000000 ] - [ -0.0000047600000000, -0.0000000800000000, 0.0001472500000000 ] - [ 0.0001325100000000, -0.0000006800000000, -0.0001580900000000 ] - [ 0.0000026300000000, -0.0000000300000000, -0.0001559700000000 ] - [ -0.0000039000000000, 0.0000787700000000, 0.0001166100000000 ] - [ 0.0000474700000000, 0.0000259900000000, 0.0000233200000000 ] - [ -0.0001235800000000, 0.0000730200000000, 0.0002290100000000 ] - [ 0.0000398300000000, -0.0000255000000000, 0.0001313800000000 ] - [ -0.0000948800000000, -0.0000527600000000, 0.0001009500000000 ] - [ 0.0004187200000000, 0.0001980800000000, 0.0026671600000000 ] - [ -0.0000005800000000, 0.0000004300000000, -0.0000243700000000 ] - [ 0.0313688400000000, 0.0003236600000000, 0.0000917700000000 ] - [ 0.0102300000000000, 0.0000322200000000, 0.0000207000000000 ] - [ -0.0000007100000000, 0.0000002600000000, 0.0000268400000000 ] - [ 0.0000973900000000, 0.0000013400000000, -0.0000935000000000 ] - [ -0.0036061100000000, 0.0000062700000000, 0.0001244900000000 ] - [ 0.0000169900000000, -0.0000009500000000, -0.0000894300000000 ] - [ 0.0000017400000000, -0.0000010400000000, 0.0000881000000000 ] - [ -0.0003516100000000, -0.0000006300000000, -0.0001919700000000 ] - [ 0.0124285700000000, -0.0001206800000000, 0.0001051800000000 ] - [ 0.0000001800000000, -0.0000001300000000, 0.0001939900000000 ] - [ -0.0000030700000000, -0.0000001100000000, -0.0001922200000000 ] - [ -0.0480493700000000, -0.0002031000000000, -0.0001457000000000 ] - [ 0.0000011800000000, -0.0000001800000000, -0.0000652600000000 ] - [ 0.0000000700000000, 0.0000000100000000, 0.0002740100000000 ] - [ 0.0026787600000000, 0.0000258500000000, 0.0002454700000000 ] - [ 0.0000296900000000, -0.0000003300000000, -0.0002738800000000 ] - [ -0.0000029300000000, 0.0000000900000000, -0.0002722800000000 ] - [ -0.0000114300000000, 0.0000002100000000, 0.0000003700000000 ] - [ 0.0003730900000000, -0.0000001900000000, -0.0000001700000000 ] - [ 0.0000003900000000, -0.0000001800000000, 0.0000663100000000 ] - [ 0.0000002500000000, -0.0000000100000000, 0.0000001800000000 ] - [ 0.0092001900000000, -0.0000680200000000, 0.0000472900000000 ] - [ -0.0029575500000000, -0.0000071400000000, -0.0000844700000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0016245600000000, 0.0009379400000000, 0.0167491400000000 ] - [ 0.0000997800000000, -0.0000576100000000, -0.0027152000000000 ] - [ 0.0000000000000000, 0.0001152200000000, -0.0027152000000000 ] - [ 0.0000000000000000, -0.0018758800000000, 0.0167491400000000 ] - [ -0.0016245600000000, 0.0009379400000000, 0.0167491400000000 ] - [ -0.0000997800000000, -0.0000576100000000, -0.0027152000000000 ] - [ 0.0000000000000000, 0.0011620600000000, -0.0027956200000000 ] - [ 0.0010063800000000, -0.0005810300000000, -0.0027956200000000 ] - [ -0.0010063800000000, -0.0005810300000000, -0.0027956200000000 ] - [ -0.0073408800000000, -0.0042382600000000, 0.0178688300000000 ] - [ 0.0000000000000000, 0.0011089700000000, -0.0022903300000000 ] - [ 0.0000000000000000, 0.0084765200000000, 0.0178688300000000 ] - [ 0.0073408800000000, -0.0042382600000000, 0.0178688300000000 ] - [ 0.0009560100000000, 0.0005519500000000, -0.0026051200000000 ] - [ -0.0009560100000000, 0.0005519500000000, -0.0026051200000000 ] - [ 0.0009604000000000, -0.0005544900000000, -0.0022903300000000 ] - [ -0.0009604000000000, -0.0005544900000000, -0.0022903300000000 ] - [ 0.0000000000000000, -0.0011039000000000, -0.0026051200000000 ] - [ 0.0000000000000000, 0.0011629400000000, -0.0023150000000000 ] - [ 0.0010071300000000, -0.0005814700000000, -0.0023150000000000 ] - [ -0.0010071300000000, -0.0005814700000000, -0.0023150000000000 ] - [ -0.0027862300000000, -0.0016086300000000, -0.0025074100000000 ] - [ 0.0000000000000000, 0.0008962200000000, -0.0020748700000000 ] - [ 0.0000000000000000, 0.0032172600000000, -0.0025074100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023982700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041906500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052544900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044368000000000 ] - [ 0.0000000000000000, -0.0007071300000000, -0.0020593800000000 ] - [ -0.0007761500000000, -0.0004481100000000, -0.0020748700000000 ] - [ 0.0007761500000000, -0.0004481100000000, -0.0020748700000000 ] - [ -0.0006123900000000, 0.0003535600000000, -0.0020593800000000 ] - [ 0.0006123900000000, 0.0003535600000000, -0.0020593800000000 ] - [ 0.0027862300000000, -0.0016086300000000, -0.0025074100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0054311200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0471408200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0080485800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0054887300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040500000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0124984700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034619700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041666600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046739200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0114815100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052385400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048222200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0614284600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022554300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038883000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002161100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032100800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034974100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030128800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032831300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023934000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020362100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030581400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0123830300000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0010781000000000, -0.0006224400000000, -0.0163352700000000 ] - [ 0.0001072300000000, -0.0000619100000000, 0.0027291600000000 ] - [ 0.0000000000000000, 0.0001238100000000, 0.0027291600000000 ] - [ 0.0000000000000000, 0.0012448900000000, -0.0163352700000000 ] - [ 0.0010781000000000, -0.0006224400000000, -0.0163352700000000 ] - [ -0.0001072300000000, -0.0000619100000000, 0.0027291600000000 ] - [ 0.0000000000000000, -0.0011227300000000, 0.0025972300000000 ] - [ -0.0009723100000000, 0.0005613600000000, 0.0025972300000000 ] - [ 0.0009723100000000, 0.0005613600000000, 0.0025972300000000 ] - [ 0.0073616100000000, 0.0042502300000000, -0.0180927600000000 ] - [ 0.0000000000000000, -0.0011627900000000, 0.0024954100000000 ] - [ 0.0000000000000000, -0.0085004500000000, -0.0180927600000000 ] - [ -0.0073616100000000, 0.0042502300000000, -0.0180927600000000 ] - [ -0.0009727100000000, -0.0005616000000000, 0.0027950700000000 ] - [ 0.0009727100000000, -0.0005616000000000, 0.0027950700000000 ] - [ -0.0010070100000000, 0.0005813900000000, 0.0024954100000000 ] - [ 0.0010070100000000, 0.0005813900000000, 0.0024954100000000 ] - [ 0.0000000000000000, 0.0011231900000000, 0.0027950700000000 ] - [ 0.0000000000000000, -0.0009681300000000, 0.0020692500000000 ] - [ -0.0008384300000000, 0.0004840700000000, 0.0020692500000000 ] - [ 0.0008384300000000, 0.0004840700000000, 0.0020692500000000 ] - [ 0.0029869400000000, 0.0017245100000000, 0.0022456200000000 ] - [ 0.0000000000000000, -0.0011169000000000, 0.0023333500000000 ] - [ 0.0000000000000000, -0.0034490200000000, 0.0022456200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026913900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044778100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049631800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041375100000000 ] - [ 0.0000000000000000, 0.0009070800000000, 0.0023098400000000 ] - [ 0.0009672600000000, 0.0005584500000000, 0.0023333500000000 ] - [ -0.0009672600000000, 0.0005584500000000, 0.0023333500000000 ] - [ 0.0007855500000000, -0.0004535400000000, 0.0023098400000000 ] - [ -0.0007855500000000, -0.0004535400000000, 0.0023098400000000 ] - [ -0.0029869400000000, 0.0017245100000000, 0.0022456200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054887600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0469123800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0080040200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054397900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042224900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0124793800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036314200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039914200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050631900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0120522400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048712300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051994100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0604105000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023827000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033330800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008148000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037756900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040543400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030135200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032861800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022675200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020364000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029659600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0123259100000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001070800000000, 0.0000620600000000, -0.0000010800000000 ] - [ 0.0003882500000000, 0.0001510300000000, 0.0000836600000000 ] - [ 0.0006500400000000, 0.0001162600000000, -0.0000019700000000 ] - [ -0.0000001900000000, -0.0001237300000000, -0.0000005500000000 ] - [ -0.0001089200000000, 0.0000628200000000, 0.0000000900000000 ] - [ 0.0001838500000000, -0.0002691700000000, -0.0000868200000000 ] - [ 0.0027331700000000, 0.0000181100000000, -0.0001129100000000 ] - [ 0.0047208500000000, -0.0011466200000000, -0.0007412600000000 ] - [ 0.0045847100000000, 0.0010702500000000, 0.0006605400000000 ] - [ 0.0000096400000000, 0.0000047000000000, -0.0000971000000000 ] - [ -0.0000029500000000, -0.0000096600000000, 0.0000967000000000 ] - [ 0.0000008300000000, -0.0000109600000000, -0.0000969100000000 ] - [ -0.0000101800000000, 0.0000058700000000, -0.0000965500000000 ] - [ 0.0000122400000000, -0.0000240400000000, 0.0000276800000000 ] - [ 0.0000350200000000, 0.0000115900000000, 0.0001697000000000 ] - [ -0.0000103700000000, 0.0000038100000000, 0.0000967200000000 ] - [ 0.0000070500000000, 0.0000053200000000, 0.0000952200000000 ] - [ 0.0000544400000000, 0.0000125000000000, 0.0000986500000000 ] - [ -0.0096180800000000, 0.0000878500000000, -0.0001333700000000 ] - [ 0.0017687700000000, -0.0065928800000000, -0.0006360500000000 ] - [ 0.0015746000000000, 0.0064480300000000, 0.0003666400000000 ] - [ 0.0000877300000000, 0.0000498700000000, -0.0001262800000000 ] - [ 0.0000033500000000, -0.0000855300000000, 0.0001256500000000 ] - [ 0.0000007100000000, -0.0001004600000000, -0.0001262400000000 ] - [ -0.0000001600000000, 0.0000002200000000, 0.0001642100000000 ] - [ 0.0012974100000000, -0.0000097200000000, 0.0001663200000000 ] - [ 0.0000007000000000, -0.0000002300000000, -0.0001550000000000 ] - [ -0.0011019200000000, -0.0000083600000000, -0.0001113900000000 ] - [ 0.0000039900000000, 0.0000816000000000, 0.0001176300000000 ] - [ 0.0000467100000000, 0.0000254200000000, 0.0001085000000000 ] - [ -0.0001030000000000, 0.0000617400000000, 0.0001419900000000 ] - [ 0.0000708300000000, -0.0000388700000000, 0.0001171500000000 ] - [ -0.0000688400000000, -0.0000423200000000, 0.0001173300000000 ] - [ -0.0000850500000000, 0.0000491300000000, -0.0001259800000000 ] - [ -0.0089006700000000, 0.0000068800000000, -0.0000672000000000 ] - [ 0.0000012000000000, -0.0000007000000000, -0.0000270000000000 ] - [ 0.0000011200000000, -0.0000005700000000, 0.0000286000000000 ] - [ -0.0000357900000000, 0.0000001100000000, 0.0000312400000000 ] - [ 0.0000089500000000, -0.0000011000000000, -0.0000548700000000 ] - [ -0.0000014200000000, 0.0000017400000000, 0.0001017200000000 ] - [ 0.0000030500000000, -0.0000009000000000, -0.0000870200000000 ] - [ 0.0191427700000000, 0.0002229000000000, -0.0000202600000000 ] - [ 0.0000279600000000, -0.0000001000000000, -0.0001892900000000 ] - [ -0.0000001500000000, 0.0000001600000000, 0.0001942800000000 ] - [ 0.0222101300000000, -0.0001925400000000, 0.0003179100000000 ] - [ -0.0000350700000000, -0.0000001800000000, -0.0001911000000000 ] - [ -0.0000000400000000, 0.0000001000000000, 0.0000635900000000 ] - [ 0.0000298000000000, -0.0000001400000000, -0.0000627500000000 ] - [ -0.0462026200000000, 0.0001106700000000, 0.0001554100000000 ] - [ 0.0000001900000000, -0.0000000600000000, 0.0002717700000000 ] - [ -0.0000004900000000, -0.0000001400000000, -0.0002818500000000 ] - [ 0.0000073300000000, 0.0000000000000000, -0.0002698700000000 ] - [ 0.0032813500000000, -0.0000319000000000, -0.0000471300000000 ] - [ 0.0000029200000000, 0.0000001700000000, -0.0000032700000000 ] - [ 0.0026787100000000, 0.0000198000000000, 0.0000934200000000 ] - [ 0.0005514500000000, -0.0000001400000000, 0.0000003300000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0000003800000000 ] - [ -0.0000027700000000, 0.0000001700000000, -0.0000620000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001129100000000, 0.0000651900000000, -0.0042243100000000 ] - [ 0.0004791300000000, -0.0002766300000000, -0.0040831900000000 ] - [ 0.0000000000000000, 0.0005532500000000, -0.0040831900000000 ] - [ 0.0000000000000000, -0.0001303800000000, -0.0042243100000000 ] - [ -0.0001129100000000, 0.0000651900000000, -0.0042243100000000 ] - [ -0.0004791300000000, -0.0002766300000000, -0.0040831900000000 ] - [ 0.0000000000000000, -0.0041606500000000, 0.0068213000000000 ] - [ -0.0036032300000000, 0.0020803300000000, 0.0068213000000000 ] - [ 0.0036032300000000, 0.0020803300000000, 0.0068213000000000 ] - [ 0.0015319900000000, 0.0008844900000000, -0.0042514900000000 ] - [ 0.0000000000000000, 0.0021035100000000, -0.0039942900000000 ] - [ 0.0000000000000000, -0.0017689900000000, -0.0042514900000000 ] - [ -0.0015319900000000, 0.0008844900000000, -0.0042514900000000 ] - [ 0.0014158200000000, 0.0008174200000000, -0.0040596500000000 ] - [ -0.0014158200000000, 0.0008174200000000, -0.0040596500000000 ] - [ 0.0018216900000000, -0.0010517500000000, -0.0039942900000000 ] - [ -0.0018216900000000, -0.0010517500000000, -0.0039942900000000 ] - [ 0.0000000000000000, -0.0016348400000000, -0.0040596500000000 ] - [ 0.0000000000000000, -0.0066251800000000, 0.0191484200000000 ] - [ -0.0057375800000000, 0.0033125900000000, 0.0191484200000000 ] - [ 0.0057375800000000, 0.0033125900000000, 0.0191484200000000 ] - [ 0.0015189300000000, 0.0008769600000000, -0.0035095100000000 ] - [ 0.0000000000000000, 0.0050241500000000, -0.0038567700000000 ] - [ 0.0000000000000000, -0.0017539100000000, -0.0035095100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0064976800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0299762200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0068340500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100679500000000 ] - [ 0.0000000000000000, -0.0015687000000000, -0.0032655500000000 ] - [ -0.0043510400000000, -0.0025120800000000, -0.0038567700000000 ] - [ 0.0043510400000000, -0.0025120800000000, -0.0038567700000000 ] - [ -0.0013585300000000, 0.0007843500000000, -0.0032655500000000 ] - [ 0.0013585300000000, 0.0007843500000000, -0.0032655500000000 ] - [ -0.0015189300000000, 0.0008769600000000, -0.0035095100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0319026200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0083947900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0083785700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0079518900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0212052900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0064229300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0062333000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0199260900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0085458300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0079957900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0359944800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0076618000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036711000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034271100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1017795300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0058395400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020956900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052914200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028221300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046316400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004556300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036054900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031318800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037038700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000810500000000, 0.0000467900000000, 0.0042303900000000 ] - [ -0.0002780400000000, 0.0001605300000000, 0.0040942600000000 ] - [ 0.0000000000000000, -0.0003210500000000, 0.0040942600000000 ] - [ 0.0000000000000000, -0.0000935900000000, 0.0042303900000000 ] - [ -0.0000810500000000, 0.0000467900000000, 0.0042303900000000 ] - [ 0.0002780400000000, 0.0001605300000000, 0.0040942600000000 ] - [ 0.0000000000000000, 0.0043442200000000, -0.0066413200000000 ] - [ 0.0037622100000000, -0.0021721100000000, -0.0066413200000000 ] - [ -0.0037622100000000, -0.0021721100000000, -0.0066413200000000 ] - [ -0.0015045100000000, -0.0008686300000000, 0.0040632100000000 ] - [ 0.0000000000000000, -0.0021558000000000, 0.0042092000000000 ] - [ 0.0000000000000000, 0.0017372600000000, 0.0040632100000000 ] - [ 0.0015045100000000, -0.0008686300000000, 0.0040632100000000 ] - [ -0.0014411300000000, -0.0008320300000000, 0.0042648300000000 ] - [ 0.0014411300000000, -0.0008320300000000, 0.0042648300000000 ] - [ -0.0018669800000000, 0.0010779000000000, 0.0042092000000000 ] - [ 0.0018669800000000, 0.0010779000000000, 0.0042092000000000 ] - [ 0.0000000000000000, 0.0016640700000000, 0.0042648300000000 ] - [ 0.0000000000000000, 0.0067807800000000, -0.0194000200000000 ] - [ 0.0058723300000000, -0.0033903900000000, -0.0194000200000000 ] - [ -0.0058723300000000, -0.0033903900000000, -0.0194000200000000 ] - [ -0.0013507600000000, -0.0007798600000000, 0.0032708800000000 ] - [ 0.0000000000000000, -0.0052506300000000, 0.0041231100000000 ] - [ 0.0000000000000000, 0.0015597200000000, 0.0032708800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068309700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0316485600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0065253900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0105662200000000 ] - [ 0.0000000000000000, 0.0017700600000000, 0.0035203300000000 ] - [ 0.0045471800000000, 0.0026253200000000, 0.0041231100000000 ] - [ -0.0045471800000000, 0.0026253200000000, 0.0041231100000000 ] - [ 0.0015329200000000, -0.0008850300000000, 0.0035203300000000 ] - [ -0.0015329200000000, -0.0008850300000000, 0.0035203300000000 ] - [ 0.0013507600000000, -0.0007798600000000, 0.0032708800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0314557400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0084817500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0083329000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0079253600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0216281800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062529000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0064175700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0204162400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0089477100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0076483800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0360750500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0080489500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035441000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035642700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1029539300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052973300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026464100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058567300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029209000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046469100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005785000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036066600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031395700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038493900000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000701500000000, 0.0000431400000000, 0.0000827800000000 ] - [ 0.0000701500000000, -0.0000431400000000, -0.0000827800000000 ] - [ -0.0000041000000000, 0.0001120900000000, 0.0000004600000000 ] - [ -0.0000041000000000, -0.0001120900000000, -0.0000004600000000 ] - [ -0.0001318000000000, 0.0000740500000000, -0.0000826900000000 ] - [ -0.0001318000000000, -0.0000740500000000, 0.0000826900000000 ] - [ 0.0004748900000000, 0.0000098400000000, -0.0000982900000000 ] - [ 0.0001435800000000, 0.0001912600000000, 0.0000459300000000 ] - [ 0.0001257200000000, -0.0002016800000000, -0.0002395400000000 ] - [ 0.0000076400000000, 0.0000070600000000, -0.0001010000000000 ] - [ 0.0004748900000000, -0.0000098400000000, 0.0000982900000000 ] - [ -0.0000052900000000, -0.0000140200000000, -0.0000986300000000 ] - [ -0.0000186300000000, 0.0000072700000000, -0.0000967900000000 ] - [ -0.0000186300000000, -0.0000072700000000, 0.0000967900000000 ] - [ 0.0000076400000000, -0.0000070600000000, 0.0001010000000000 ] - [ 0.0001257200000000, 0.0002016800000000, 0.0002395400000000 ] - [ 0.0001435800000000, -0.0001912600000000, -0.0000459300000000 ] - [ -0.0000052900000000, 0.0000140200000000, 0.0000986300000000 ] - [ 0.0027988000000000, 0.0001239500000000, -0.0001325100000000 ] - [ 0.0002194000000000, 0.0015005100000000, -0.0014252900000000 ] - [ -0.0000888100000000, -0.0016557000000000, 0.0012397000000000 ] - [ 0.0000934400000000, 0.0000542300000000, -0.0001290100000000 ] - [ 0.0027988000000000, -0.0001239500000000, 0.0001325100000000 ] - [ 0.0000003100000000, -0.0001079800000000, -0.0001298400000000 ] - [ 0.0000003300000000, 0.0000000800000000, 0.0001541900000000 ] - [ -0.0111012700000000, -0.0000670200000000, 0.0001500100000000 ] - [ 0.0000003300000000, -0.0000000800000000, -0.0001541900000000 ] - [ -0.0111012700000000, 0.0000670200000000, -0.0001500100000000 ] - [ 0.0000003100000000, 0.0001079800000000, 0.0001298400000000 ] - [ 0.0002194000000000, -0.0015005100000000, 0.0014252900000000 ] - [ -0.0000888100000000, 0.0016557000000000, -0.0012397000000000 ] - [ 0.0000934400000000, -0.0000542300000000, 0.0001290100000000 ] - [ -0.0000936200000000, -0.0000547100000000, 0.0001302400000000 ] - [ -0.0000936200000000, 0.0000547100000000, -0.0001302400000000 ] - [ 0.0002465600000000, -0.0000001300000000, -0.0000236100000000 ] - [ 0.0000590000000000, -0.0000004100000000, -0.0000228700000000 ] - [ 0.0002465600000000, 0.0000001300000000, 0.0000236100000000 ] - [ 0.0000590000000000, 0.0000004100000000, 0.0000228700000000 ] - [ 0.0172955100000000, 0.0001055600000000, -0.0002081600000000 ] - [ -0.0000001700000000, 0.0000026600000000, 0.0000972200000000 ] - [ -0.0000001700000000, -0.0000026600000000, -0.0000972200000000 ] - [ 0.0172955100000000, -0.0001055600000000, 0.0002081600000000 ] - [ -0.0046005400000000, -0.0000065100000000, -0.0001677300000000 ] - [ -0.0000014800000000, 0.0000010200000000, 0.0001877600000000 ] - [ -0.0046005400000000, 0.0000065100000000, 0.0001677300000000 ] - [ -0.0000014800000000, -0.0000010200000000, -0.0001877600000000 ] - [ -0.0000112300000000, 0.0000002700000000, 0.0000682100000000 ] - [ -0.0000112300000000, -0.0000002700000000, -0.0000682100000000 ] - [ 0.0032817200000000, 0.0000219100000000, 0.0003030800000000 ] - [ 0.0000029600000000, -0.0000001300000000, 0.0002776600000000 ] - [ 0.0032817200000000, -0.0000219100000000, -0.0003030800000000 ] - [ 0.0000029600000000, 0.0000001300000000, -0.0002776600000000 ] - [ -0.0182569400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003731300000000, -0.0000007500000000, 0.0000676900000000 ] - [ -0.0000077500000000, -0.0000001800000000, 0.0000010800000000 ] - [ -0.0000077500000000, 0.0000001800000000, -0.0000010800000000 ] - [ 0.0003731300000000, 0.0000007500000000, -0.0000676900000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001406500000000, 0.0000812000000000, -0.0035392500000000 ] - [ 0.0000707800000000, -0.0000408700000000, -0.0035348700000000 ] - [ 0.0000000000000000, 0.0000817300000000, -0.0035348700000000 ] - [ 0.0000000000000000, -0.0001624100000000, -0.0035392500000000 ] - [ -0.0001406500000000, 0.0000812000000000, -0.0035392500000000 ] - [ -0.0000707800000000, -0.0000408700000000, -0.0035348700000000 ] - [ 0.0000000000000000, 0.0023549300000000, -0.0034766400000000 ] - [ 0.0020394300000000, -0.0011774700000000, -0.0034766400000000 ] - [ -0.0020394300000000, -0.0011774700000000, -0.0034766400000000 ] - [ 0.0012873900000000, 0.0007432700000000, -0.0035608100000000 ] - [ 0.0000000000000000, 0.0023099200000000, -0.0032716100000000 ] - [ 0.0000000000000000, -0.0014865500000000, -0.0035608100000000 ] - [ -0.0012873900000000, 0.0007432700000000, -0.0035608100000000 ] - [ 0.0012671200000000, 0.0007315700000000, -0.0033685700000000 ] - [ -0.0012671200000000, 0.0007315700000000, -0.0033685700000000 ] - [ 0.0020004500000000, -0.0011549600000000, -0.0032716100000000 ] - [ -0.0020004500000000, -0.0011549600000000, -0.0032716100000000 ] - [ 0.0000000000000000, -0.0014631500000000, -0.0033685700000000 ] - [ 0.0000000000000000, -0.0050353100000000, 0.0050036300000000 ] - [ -0.0043607000000000, 0.0025176500000000, 0.0050036300000000 ] - [ 0.0043607000000000, 0.0025176500000000, 0.0050036300000000 ] - [ 0.0012739500000000, 0.0007355200000000, -0.0029444800000000 ] - [ 0.0000000000000000, -0.0053562600000000, 0.0049161800000000 ] - [ 0.0000000000000000, -0.0014710400000000, -0.0029444800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054078000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0359867700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0057202200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0356805600000000 ] - [ 0.0000000000000000, -0.0012925800000000, -0.0027055800000000 ] - [ 0.0046386600000000, 0.0026781300000000, 0.0049161800000000 ] - [ -0.0046386600000000, 0.0026781300000000, 0.0049161800000000 ] - [ -0.0011194000000000, 0.0006462900000000, -0.0027055800000000 ] - [ 0.0011194000000000, 0.0006462900000000, -0.0027055800000000 ] - [ -0.0012739500000000, 0.0007355200000000, -0.0029444800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0067892800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0070171000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068358400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0070801200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0269752800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053705500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051849600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0269285000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0190745700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066966200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0196963000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063278800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030811600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029442800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026065900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049216500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031348400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043618900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0724303800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038633000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033480400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025870400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025850100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032166800000000 ]- atom: 56 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001075500000000, 0.0000623200000000, 0.0000000000000000 ] - [ 0.0007770700000000, -0.0055992700000000, 0.0000000000000000 ] - [ -0.0088766400000000, 0.0001144200000000, 0.0000000000000000 ] - [ -0.0000000800000000, -0.0001238100000000, 0.0000000000000000 ] - [ -0.0001093100000000, 0.0000632000000000, 0.0000000000000000 ] - [ 0.0005569500000000, 0.0054252300000000, 0.0000000000000000 ] - [ 0.0013968100000000, -0.0000270500000000, -0.0001174700000000 ] - [ -0.0009095300000000, 0.0013188500000000, -0.0017263300000000 ] - [ -0.0008430800000000, -0.0013060200000000, 0.0015018300000000 ] - [ 0.0000118300000000, 0.0000059700000000, -0.0000980300000000 ] - [ 0.0000007700000000, -0.0000134100000000, 0.0000982200000000 ] - [ 0.0000007700000000, -0.0000134100000000, -0.0000982200000000 ] - [ -0.0000121200000000, 0.0000069800000000, -0.0000974500000000 ] - [ -0.0008430800000000, -0.0013060200000000, -0.0015018300000000 ] - [ -0.0009095300000000, 0.0013188500000000, 0.0017263300000000 ] - [ -0.0000121200000000, 0.0000069800000000, 0.0000974500000000 ] - [ 0.0000118300000000, 0.0000059700000000, 0.0000980300000000 ] - [ 0.0013968100000000, -0.0000270500000000, 0.0001174700000000 ] - [ 0.0002393700000000, 0.0000867500000000, -0.0001166200000000 ] - [ 0.0001603900000000, 0.0000460300000000, -0.0000558700000000 ] - [ 0.0000101100000000, -0.0001319600000000, -0.0001812000000000 ] - [ 0.0000880200000000, 0.0000504500000000, -0.0001269900000000 ] - [ 0.0000010900000000, -0.0001020200000000, 0.0001265300000000 ] - [ 0.0000010900000000, -0.0001020200000000, -0.0001265300000000 ] - [ -0.0000179600000000, -0.0000000200000000, 0.0001580300000000 ] - [ 0.0000613300000000, 0.0000000300000000, 0.0001435800000000 ] - [ 0.0000613300000000, 0.0000000300000000, -0.0001435800000000 ] - [ -0.0000179600000000, -0.0000000200000000, -0.0001580300000000 ] - [ 0.0002393700000000, 0.0000867500000000, 0.0001166200000000 ] - [ 0.0000880200000000, 0.0000504500000000, 0.0001269900000000 ] - [ -0.0000872000000000, 0.0000512200000000, 0.0001258200000000 ] - [ 0.0001603900000000, 0.0000460300000000, 0.0000558700000000 ] - [ 0.0000101100000000, -0.0001319600000000, 0.0001812000000000 ] - [ -0.0000872000000000, 0.0000512200000000, -0.0001258200000000 ] - [ 0.0177796300000000, 0.0001841900000000, -0.0001421200000000 ] - [ 0.0000012000000000, -0.0000007800000000, -0.0000261900000000 ] - [ 0.0000012000000000, -0.0000007800000000, 0.0000261900000000 ] - [ 0.0177796300000000, 0.0001841900000000, 0.0001421200000000 ] - [ 0.0000018300000000, 0.0000007700000000, -0.0000874800000000 ] - [ 0.0000018300000000, 0.0000007700000000, 0.0000874800000000 ] - [ 0.0001863900000000, 0.0000009100000000, -0.0000872800000000 ] - [ 0.0001863900000000, 0.0000009100000000, 0.0000872800000000 ] - [ 0.0000002200000000, 0.0000000600000000, -0.0001953900000000 ] - [ 0.0000002200000000, 0.0000000600000000, 0.0001953900000000 ] - [ -0.0044981300000000, -0.0000131300000000, 0.0002268200000000 ] - [ -0.0044981300000000, -0.0000131300000000, -0.0002268200000000 ] - [ -0.0000000100000000, 0.0000001300000000, 0.0000614500000000 ] - [ 0.0092007800000000, -0.0000771500000000, -0.0000107500000000 ] - [ 0.0005511100000000, 0.0000021800000000, 0.0002755900000000 ] - [ 0.0000002600000000, -0.0000001800000000, 0.0002728600000000 ] - [ 0.0000002600000000, -0.0000001800000000, -0.0002728600000000 ] - [ 0.0005511100000000, 0.0000021800000000, -0.0002755900000000 ] - [ -0.0000079600000000, 0.0000001000000000, -0.0000001000000000 ] - [ -0.0000079600000000, 0.0000001000000000, 0.0000001000000000 ] - [ 0.0092007800000000, -0.0000771500000000, 0.0000107500000000 ] - [ -0.0390858100000000, -0.0001080900000000, 0.0000000000000000 ] - [ -0.0000000100000000, 0.0000001900000000, 0.0000000000000000 ] - [ -0.0000000100000000, 0.0000001300000000, -0.0000614500000000 ]- atom: 56 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001029900000000, 0.0000594600000000, -0.0023821400000000 ] - [ 0.0001129800000000, -0.0000652300000000, 0.0205694600000000 ] - [ 0.0000000000000000, 0.0001304600000000, 0.0205694600000000 ] - [ 0.0000000000000000, -0.0001189200000000, -0.0023821400000000 ] - [ -0.0001029900000000, 0.0000594600000000, -0.0023821400000000 ] - [ -0.0001129800000000, -0.0000652300000000, 0.0205694600000000 ] - [ 0.0000000000000000, -0.0074025900000000, 0.0052093300000000 ] - [ -0.0064108300000000, 0.0037012900000000, 0.0052093300000000 ] - [ 0.0064108300000000, 0.0037012900000000, 0.0052093300000000 ] - [ 0.0008750300000000, 0.0005052000000000, -0.0024476800000000 ] - [ 0.0000000000000000, 0.0009725300000000, -0.0022513400000000 ] - [ 0.0000000000000000, -0.0010104000000000, -0.0024476800000000 ] - [ -0.0008750300000000, 0.0005052000000000, -0.0024476800000000 ] - [ -0.0063817500000000, -0.0036845000000000, 0.0056484300000000 ] - [ 0.0063817500000000, -0.0036845000000000, 0.0056484300000000 ] - [ 0.0008422400000000, -0.0004862700000000, -0.0022513400000000 ] - [ -0.0008422400000000, -0.0004862700000000, -0.0022513400000000 ] - [ 0.0000000000000000, 0.0073690100000000, 0.0056484300000000 ] - [ 0.0000000000000000, 0.0013018800000000, -0.0019923200000000 ] - [ 0.0011274600000000, -0.0006509400000000, -0.0019923200000000 ] - [ -0.0011274600000000, -0.0006509400000000, -0.0019923200000000 ] - [ 0.0009226600000000, 0.0005327000000000, -0.0020431400000000 ] - [ 0.0000000000000000, 0.0008301700000000, -0.0017820300000000 ] - [ 0.0000000000000000, -0.0010653900000000, -0.0020431400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035991600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037483900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040314100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039122400000000 ] - [ 0.0000000000000000, -0.0011162300000000, -0.0017526200000000 ] - [ -0.0007189500000000, -0.0004150800000000, -0.0017820300000000 ] - [ 0.0007189500000000, -0.0004150800000000, -0.0017820300000000 ] - [ -0.0009666900000000, 0.0005581200000000, -0.0017526200000000 ] - [ 0.0009666900000000, 0.0005581200000000, -0.0017526200000000 ] - [ -0.0009226600000000, 0.0005327000000000, -0.0020431400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0319932600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047441500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047885600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0321599600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035224600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036894600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033103500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034680300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042379100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045990200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0188963200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0188118900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020939800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031064700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038836200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034086300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028621800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033311700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025880200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025865400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029116000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0594380300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017748400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019755700000000 ]