# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d0a3e90-d15e-40ca-9318-c30934bbc5a5/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 KAgCO3 / Ibca (73) / materials id 541966](https://mdr.nims.go.jp/datasets/e1ada38b-326d-4354-9707-f87c7923af56) ## 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: "Ibca" number: 73 Hall_symbol: "-I 2b 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.829363695000000, 2.936341130000000, 10.331388730000000 ] # a - [ 2.829363695000000, -2.936341130000000, 10.331388730000000 ] # b - [ 2.829363695000000, 2.936341130000000, -10.331388730000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.365310410000000, 0.250000000000000, 0.615310410000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.134689590000000, 0.750000000000000, 0.884689590000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.634689590000000, 0.750000000000000, 0.384689590000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.865310410000000, 0.250000000000000, 0.115310410000000 ] mass: 107.868200 - symbol: K # 5 coordinates: [ 0.431070310000000, 0.181070310000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.068929690000000, 0.318929690000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.568929690000000, 0.818929690000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.931070310000000, 0.681070310000000, 0.250000000000000 ] mass: 39.098300 - symbol: C # 9 coordinates: [ 0.123928280000000, 0.873928280000000, 0.250000000000000 ] mass: 12.010700 - symbol: C # 10 coordinates: [ 0.376071720000000, 0.626071720000000, 0.750000000000000 ] mass: 12.010700 - symbol: C # 11 coordinates: [ 0.876071720000000, 0.126071720000000, 0.750000000000000 ] mass: 12.010700 - symbol: C # 12 coordinates: [ 0.623928280000000, 0.373928280000000, 0.250000000000000 ] mass: 12.010700 - symbol: O # 13 coordinates: [ 0.061787870000000, 0.811787870000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.438212130000000, 0.688212130000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.938212130000000, 0.188212130000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.561787870000000, 0.311787870000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.286711040000000, 0.052167380000000, 0.531239400000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.213288960000000, 0.744528360000000, 0.765456340000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.479072020000000, 0.447832620000000, 0.734543660000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.020927980000000, 0.755471640000000, 0.968760600000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.713288960000000, 0.947832620000000, 0.468760600000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.786711040000000, 0.255471640000000, 0.234543660000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.520927980000000, 0.552167380000000, 0.265456340000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.979072020000000, 0.244528360000000, 0.031239400000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.170279942916578, 0.048396204330993 ] # a* - [ 0.176718179032123, 0.000000000000000, 0.048396204330993 ] # b* - [ 0.176718179032123, 0.170279942916578, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.658727390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.872682260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.662777460000001 ] # c points: - symbol: Ag # 1 coordinates: [ 0.750000000000000, 0.865310410000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.750000000000000, 0.134689590000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.750000000000000, 0.634689590000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.365310410000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.250000000000000, 0.365310410000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.250000000000000, 0.634689590000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 7 coordinates: [ 0.250000000000000, 0.134689590000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 8 coordinates: [ 0.250000000000000, 0.865310410000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 4 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.181070310000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.000000000000000, 0.750000000000000, 0.318929690000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.500000000000000, 0.250000000000000, 0.318929690000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.181070310000000 ] mass: 39.098300 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.500000000000000, 0.750000000000000, 0.681070310000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.818929690000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.818929690000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 16 coordinates: [ 0.000000000000000, 0.250000000000000, 0.681070310000000 ] mass: 39.098300 reduced_to: 12 - symbol: C # 17 coordinates: [ 0.500000000000000, 0.750000000000000, 0.373928280000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.126071720000000 ] mass: 12.010700 reduced_to: 18 - symbol: C # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.126071720000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 20 coordinates: [ 0.000000000000000, 0.250000000000000, 0.373928280000000 ] mass: 12.010700 reduced_to: 20 - symbol: C # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.873928280000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 22 coordinates: [ 0.000000000000000, 0.750000000000000, 0.626071720000000 ] mass: 12.010700 reduced_to: 18 - symbol: C # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.626071720000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.873928280000000 ] mass: 12.010700 reduced_to: 20 - symbol: O # 25 coordinates: [ 0.500000000000000, 0.750000000000000, 0.311787870000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.188212130000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.188212130000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.250000000000000, 0.311787870000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.648347870000000, 0.882891530000000, 0.403819510000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.648347870000000, 0.117108470000000, 0.096180490000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.351652130000000, 0.382891530000000, 0.096180490000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.351652130000000, 0.617108470000000, 0.403819510000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.851652130000000, 0.617108470000000, 0.096180490000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.851652130000000, 0.382891530000000, 0.403819510000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.148347870000000, 0.117108470000000, 0.403819510000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.148347870000000, 0.882891530000000, 0.096180490000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.811787870000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.750000000000000, 0.688212130000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.688212130000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.811787870000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 41 coordinates: [ 0.148347870000000, 0.382891530000000, 0.903819510000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 42 coordinates: [ 0.148347870000000, 0.617108470000000, 0.596180490000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 43 coordinates: [ 0.851652130000000, 0.882891530000000, 0.596180490000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 44 coordinates: [ 0.851652130000000, 0.117108470000000, 0.903819510000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 45 coordinates: [ 0.351652130000000, 0.117108470000000, 0.596180490000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 46 coordinates: [ 0.351652130000000, 0.882891530000000, 0.903819510000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 47 coordinates: [ 0.648347870000000, 0.617108470000000, 0.903819510000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 48 coordinates: [ 0.648347870000000, 0.382891530000000, 0.596180490000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 11.317454780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.872682260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.662777460000001 ] # c points: - symbol: Ag # 1 coordinates: [ 0.375000000000000, 0.865310410000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.875000000000000, 0.865310410000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.375000000000000, 0.134689590000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.875000000000000, 0.134689590000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 5 coordinates: [ 0.375000000000000, 0.634689590000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.875000000000000, 0.634689590000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 7 coordinates: [ 0.375000000000000, 0.365310410000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.875000000000000, 0.365310410000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 9 coordinates: [ 0.125000000000000, 0.365310410000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.625000000000000, 0.365310410000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.125000000000000, 0.634689590000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 12 coordinates: [ 0.625000000000000, 0.634689590000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 13 coordinates: [ 0.125000000000000, 0.134689590000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 14 coordinates: [ 0.625000000000000, 0.134689590000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 15 coordinates: [ 0.125000000000000, 0.865310410000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 16 coordinates: [ 0.625000000000000, 0.865310410000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: K # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.181070310000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.181070310000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.318929690000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.318929690000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.318929690000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.318929690000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.181070310000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.181070310000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.681070310000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 26 coordinates: [ 0.750000000000000, 0.750000000000000, 0.681070310000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 27 coordinates: [ 0.250000000000000, 0.250000000000000, 0.818929690000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.818929690000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.818929690000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 30 coordinates: [ 0.500000000000000, 0.750000000000000, 0.818929690000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 31 coordinates: [ 0.000000000000000, 0.250000000000000, 0.681070310000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 32 coordinates: [ 0.500000000000000, 0.250000000000000, 0.681070310000000 ] mass: 39.098300 reduced_to: 23 - symbol: C # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.373928280000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.373928280000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 35 coordinates: [ 0.250000000000000, 0.250000000000000, 0.126071720000000 ] mass: 12.010700 reduced_to: 35 - symbol: C # 36 coordinates: [ 0.750000000000000, 0.250000000000000, 0.126071720000000 ] mass: 12.010700 reduced_to: 35 - symbol: C # 37 coordinates: [ 0.000000000000000, 0.750000000000000, 0.126071720000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.500000000000000, 0.750000000000000, 0.126071720000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 39 coordinates: [ 0.000000000000000, 0.250000000000000, 0.373928280000000 ] mass: 12.010700 reduced_to: 39 - symbol: C # 40 coordinates: [ 0.500000000000000, 0.250000000000000, 0.373928280000000 ] mass: 12.010700 reduced_to: 39 - symbol: C # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.873928280000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.873928280000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.626071720000000 ] mass: 12.010700 reduced_to: 35 - symbol: C # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.626071720000000 ] mass: 12.010700 reduced_to: 35 - symbol: C # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.626071720000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.626071720000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.873928280000000 ] mass: 12.010700 reduced_to: 39 - symbol: C # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.873928280000000 ] mass: 12.010700 reduced_to: 39 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.750000000000000, 0.311787870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.750000000000000, 0.311787870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.250000000000000, 0.188212130000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.250000000000000, 0.188212130000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.750000000000000, 0.188212130000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.750000000000000, 0.188212130000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.250000000000000, 0.311787870000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.250000000000000, 0.311787870000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.324173935000000, 0.882891530000000, 0.403819510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.824173935000000, 0.882891530000000, 0.403819510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.324173935000000, 0.117108470000000, 0.096180490000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.824173935000000, 0.117108470000000, 0.096180490000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.175826065000000, 0.382891530000000, 0.096180490000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.675826065000000, 0.382891530000000, 0.096180490000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.175826065000000, 0.617108470000000, 0.403819510000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.675826065000000, 0.617108470000000, 0.403819510000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.425826065000000, 0.617108470000000, 0.096180490000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.925826065000000, 0.617108470000000, 0.096180490000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.425826065000000, 0.382891530000000, 0.403819510000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.925826065000000, 0.382891530000000, 0.403819510000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.074173935000000, 0.117108470000000, 0.403819510000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.574173935000000, 0.117108470000000, 0.403819510000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.074173935000000, 0.882891530000000, 0.096180490000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.574173935000000, 0.882891530000000, 0.096180490000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.811787870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.811787870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.688212130000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.688212130000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.688212130000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.688212130000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.811787870000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.811787870000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 81 coordinates: [ 0.074173935000000, 0.382891530000000, 0.903819510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.574173935000000, 0.382891530000000, 0.903819510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.074173935000000, 0.617108470000000, 0.596180490000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 84 coordinates: [ 0.574173935000000, 0.617108470000000, 0.596180490000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 85 coordinates: [ 0.425826065000000, 0.882891530000000, 0.596180490000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.925826065000000, 0.882891530000000, 0.596180490000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.425826065000000, 0.117108470000000, 0.903819510000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 88 coordinates: [ 0.925826065000000, 0.117108470000000, 0.903819510000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 89 coordinates: [ 0.175826065000000, 0.117108470000000, 0.596180490000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.675826065000000, 0.117108470000000, 0.596180490000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.175826065000000, 0.882891530000000, 0.903819510000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 92 coordinates: [ 0.675826065000000, 0.882891530000000, 0.903819510000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 93 coordinates: [ 0.324173935000000, 0.617108470000000, 0.903819510000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.824173935000000, 0.617108470000000, 0.903819510000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.324173935000000, 0.382891530000000, 0.596180490000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 96 coordinates: [ 0.824173935000000, 0.382891530000000, 0.596180490000000 ] mass: 15.999400 reduced_to: 71displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0336579200000000, -0.0000657900000000, -0.0487679900000000 ] - [ 0.0006688100000000, -0.0001014600000000, -0.0001493500000000 ] - [ -0.0000432900000000, 0.0001023300000000, 0.0001268600000000 ] - [ 0.0000067200000000, 0.0001021900000000, 0.0000627700000000 ] - [ 0.0000032500000000, 0.0001022700000000, 0.0000984400000000 ] - [ 0.0000390100000000, 0.0001022700000000, 0.0000974900000000 ] - [ -0.0007545100000000, -0.0000991700000000, -0.0004634400000000 ] - [ 0.0004394300000000, -0.0001020800000000, -0.0001793000000000 ] - [ 0.0000200500000000, -0.0001025400000000, 0.0000952300000000 ] - [ 0.0000194500000000, -0.0001012700000000, 0.0000942700000000 ] - [ 0.0018770700000000, 0.0007638200000000, -0.0015388300000000 ] - [ 0.0020238000000000, -0.0006380500000000, -0.0015272700000000 ] - [ 0.0004340600000000, -0.0000471100000000, -0.0002056200000000 ] - [ 0.0005006300000000, 0.0002901600000000, -0.0001929300000000 ] - [ -0.0000190900000000, -0.0001025800000000, 0.0000979500000000 ] - [ -0.0000191600000000, -0.0001014400000000, 0.0000973800000000 ] - [ 0.0001026300000000, 0.0000036600000000, 0.0002087700000000 ] - [ -0.0000996600000000, -0.0000050500000000, 0.0000232800000000 ] - [ 0.0005603100000000, -0.0000279300000000, 0.0001699900000000 ] - [ -0.0008344700000000, 0.0000305300000000, -0.0003935900000000 ] - [ -0.0001439100000000, -0.0002521900000000, 0.0004831000000000 ] - [ 0.0003578100000000, 0.0000172800000000, -0.0002246800000000 ] - [ -0.0000489300000000, 0.0000083100000000, 0.0004057700000000 ] - [ 0.0000421500000000, -0.0000023300000000, 0.0000026000000000 ] - [ -0.0008150400000000, -0.0000284400000000, -0.0003199300000000 ] - [ 0.0005500700000000, 0.0000279500000000, 0.0002443000000000 ] - [ -0.0000973500000000, 0.0000053500000000, -0.0000451800000000 ] - [ 0.0001002300000000, -0.0000032100000000, 0.0001391800000000 ] - [ 0.0000420100000000, 0.0000025800000000, -0.0000647800000000 ] - [ -0.0000487600000000, -0.0000083100000000, 0.0003279800000000 ] - [ 0.0003550800000000, -0.0000169100000000, -0.0001487000000000 ] - [ -0.0001462100000000, 0.0002445000000000, 0.0005504300000000 ] - [ 0.0065215200000000, 0.0017055000000000, 0.0080963400000000 ] - [ 0.0010679900000000, 0.0008554100000000, -0.0006782300000000 ] - [ -0.0000341600000000, 0.0000295600000000, 0.0003887500000000 ] - [ 0.0000358400000000, -0.0000283600000000, -0.0000337400000000 ] - [ 0.0000588100000000, 0.0000465600000000, 0.0002779300000000 ] - [ -0.0000604400000000, -0.0000469000000000, 0.0001129300000000 ] - [ 0.0011225000000000, -0.0007625900000000, 0.0005062700000000 ] - [ -0.0023718300000000, 0.0017721500000000, -0.0016247100000000 ] - [ 0.0000361200000000, 0.0000289600000000, 0.0001097900000000 ] - [ -0.0000342100000000, -0.0000293200000000, 0.0005227400000000 ] - [ 0.0010589300000000, -0.0008458300000000, -0.0008008200000000 ] - [ 0.0063074100000000, -0.0015182500000000, 0.0080247900000000 ] - [ -0.0023257900000000, -0.0017511900000000, -0.0017362400000000 ] - [ 0.0011144700000000, 0.0007584200000000, 0.0003796800000000 ] - [ -0.0000593800000000, 0.0000464200000000, 0.0002519600000000 ] - [ 0.0000573700000000, -0.0000451500000000, 0.0004163500000000 ] - [ -0.0019440600000000, -0.0001584000000000, -0.0022318300000000 ] - [ -0.0002657200000000, -0.0001906900000000, 0.0005237200000000 ] - [ 0.0000462600000000, 0.0000045800000000, -0.0003809400000000 ] - [ -0.0000424800000000, -0.0000016900000000, 0.0000605300000000 ] - [ -0.0000963900000000, 0.0000086200000000, -0.0002628300000000 ] - [ 0.0000927600000000, -0.0000076800000000, -0.0000979600000000 ] - [ -0.0003777900000000, 0.0001400800000000, -0.0003778200000000 ] - [ 0.0007062100000000, -0.0001361800000000, 0.0010637500000000 ] - [ 0.0119396200000000, 0.0001973300000000, 0.0194852300000000 ] - [ -0.0006008200000000, -0.0004141200000000, 0.0003600300000000 ] - [ 0.0002642300000000, 0.0001199900000000, -0.0003608100000000 ] - [ 0.0000947100000000, 0.0001970300000000, -0.0001962600000000 ] - [ -0.0002080300000000, -0.0001459700000000, -0.0003571500000000 ] - [ -0.0001483800000000, -0.0001712600000000, -0.0002001000000000 ] - [ -0.0013700700000000, -0.0006997100000000, 0.0013441100000000 ] - [ -0.0005928700000000, -0.0004225200000000, 0.0003685100000000 ] - [ -0.0000986800000000, 0.0001765000000000, -0.0002549300000000 ] - [ -0.0002467200000000, 0.0001139700000000, -0.0003189800000000 ] - [ 0.0006998300000000, -0.0007599300000000, 0.0000820500000000 ] - [ -0.0010491100000000, 0.0001094800000000, 0.0002192100000000 ] - [ -0.0004685500000000, 0.0005644500000000, 0.0002847600000000 ] - [ 0.0012688900000000, -0.0008219500000000, -0.0000077700000000 ] - [ 0.0001478500000000, -0.0001590200000000, -0.0003116200000000 ] - [ 0.0002009100000000, -0.0001322300000000, -0.0002590200000000 ] - [ -0.0000426100000000, 0.0000019500000000, -0.0001024400000000 ] - [ 0.0000456400000000, -0.0000044500000000, -0.0005341700000000 ] - [ -0.0002637000000000, 0.0001891500000000, 0.0006697500000000 ] - [ -0.0018926600000000, 0.0000881300000000, -0.0019826200000000 ] - [ 0.0006920200000000, 0.0001387000000000, 0.0011964100000000 ] - [ -0.0003725700000000, -0.0001398900000000, -0.0002294500000000 ] - [ 0.0000906000000000, 0.0000078000000000, -0.0002563700000000 ] - [ -0.0000946600000000, -0.0000080900000000, -0.0004207100000000 ] - [ 0.0001035700000000, -0.0002173100000000, 0.0001268800000000 ] - [ 0.0000462200000000, -0.0002415000000000, -0.0000269000000000 ] - [ -0.0003313600000000, 0.0008026200000000, 0.0000346100000000 ] - [ -0.0010435800000000, 0.0010313100000000, 0.0009941300000000 ] - [ 0.0117434900000000, -0.0006466600000000, 0.0195198500000000 ] - [ -0.0008514800000000, 0.0000261400000000, 0.0000261100000000 ] - [ 0.0000096200000000, 0.0002677300000000, -0.0000307900000000 ] - [ -0.0001575800000000, 0.0001916200000000, 0.0001304200000000 ] - [ 0.0010037700000000, 0.0011836100000000, -0.0003471200000000 ] - [ -0.0007108200000000, -0.0001725300000000, -0.0000422600000000 ] - [ -0.0000529800000000, -0.0002545800000000, 0.0000690900000000 ] - [ -0.0001043800000000, -0.0002286400000000, 0.0000167000000000 ] - [ 0.0001532500000000, 0.0002119600000000, 0.0000733700000000 ] - [ 0.0000072900000000, 0.0002735500000000, 0.0000098100000000 ] - [ 0.0009495000000000, 0.0003669400000000, -0.0002699000000000 ] - [ -0.0007876100000000, -0.0004909200000000, -0.0001162700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0374342800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001301400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001012400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001030600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001012400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001038700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0185798500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000752300000000, 0.0000000000000000 ] - [ 0.0000007400000000, -0.0001029400000000, 0.0000010900000000 ] - [ -0.0000007400000000, -0.0001029400000000, -0.0000010900000000 ] - [ 0.0006871500000000, 0.0005559900000000, -0.0003445800000000 ] - [ -0.0006871500000000, 0.0005559900000000, 0.0003445800000000 ] - [ -0.0001829600000000, 0.0004798800000000, -0.0002411300000000 ] - [ 0.0001829600000000, 0.0004798800000000, 0.0002411300000000 ] - [ 0.0000005900000000, -0.0001022700000000, -0.0000007700000000 ] - [ -0.0000005900000000, -0.0001022700000000, 0.0000007700000000 ] - [ 0.0000037000000000, -0.0000007400000000, 0.0000288700000000 ] - [ -0.0000040800000000, -0.0000003900000000, 0.0000197400000000 ] - [ 0.0000420500000000, -0.0000159000000000, 0.0000372400000000 ] - [ -0.0000827500000000, -0.0000844100000000, 0.0001263900000000 ] - [ -0.0000479400000000, -0.0000526300000000, -0.0001080900000000 ] - [ 0.0000644700000000, 0.0000221700000000, -0.0000781000000000 ] - [ 0.0000125700000000, -0.0000020200000000, 0.0000278900000000 ] - [ -0.0000003300000000, 0.0000000700000000, 0.0000371700000000 ] - [ 0.0000827500000000, -0.0000844100000000, -0.0001263900000000 ] - [ -0.0000420500000000, -0.0000159000000000, -0.0000372400000000 ] - [ 0.0000040800000000, -0.0000003900000000, -0.0000197400000000 ] - [ -0.0000037000000000, -0.0000007400000000, -0.0000288700000000 ] - [ 0.0000003300000000, 0.0000000700000000, -0.0000371700000000 ] - [ -0.0000125700000000, -0.0000020200000000, -0.0000278900000000 ] - [ -0.0000644700000000, 0.0000221700000000, 0.0000781000000000 ] - [ 0.0000479400000000, -0.0000526300000000, 0.0001080900000000 ] - [ -0.0006248100000000, 0.0006103100000000, 0.0060756700000000 ] - [ -0.0000868100000000, -0.0001939200000000, 0.0001966600000000 ] - [ -0.0000000500000000, -0.0000007000000000, -0.0000779800000000 ] - [ 0.0000009900000000, -0.0000007700000000, -0.0001008300000000 ] - [ 0.0000010700000000, -0.0000013400000000, -0.0001027200000000 ] - [ 0.0000000600000000, -0.0000008600000000, -0.0000918800000000 ] - [ -0.0001186900000000, 0.0001322200000000, 0.0000729100000000 ] - [ -0.0010328000000000, 0.0012820700000000, -0.0007710300000000 ] - [ -0.0000009900000000, -0.0000007700000000, 0.0001008300000000 ] - [ 0.0000000500000000, -0.0000007000000000, 0.0000779800000000 ] - [ 0.0000868100000000, -0.0001939200000000, -0.0001966600000000 ] - [ 0.0006248100000000, 0.0006103100000000, -0.0060756700000000 ] - [ 0.0010328000000000, 0.0012820700000000, 0.0007710300000000 ] - [ 0.0001186900000000, 0.0001322200000000, -0.0000729100000000 ] - [ -0.0000000600000000, -0.0000008600000000, 0.0000918800000000 ] - [ -0.0000010700000000, -0.0000013400000000, 0.0001027200000000 ] - [ 0.0015655700000000, -0.0004814200000000, 0.0005729700000000 ] - [ 0.0000175700000000, 0.0000351100000000, -0.0002138600000000 ] - [ -0.0000007100000000, -0.0000007500000000, 0.0000956800000000 ] - [ -0.0000003500000000, 0.0000000900000000, 0.0001279900000000 ] - [ 0.0000060200000000, -0.0000027700000000, 0.0001248900000000 ] - [ 0.0000008900000000, -0.0000007400000000, 0.0001130500000000 ] - [ 0.0000210500000000, -0.0000315800000000, -0.0000725800000000 ] - [ 0.0003092300000000, -0.0001273800000000, -0.0000212000000000 ] - [ 0.0002079800000000, 0.0073554000000000, -0.0076778400000000 ] - [ 0.0001153700000000, -0.0000992900000000, 0.0001216500000000 ] - [ 0.0001274700000000, 0.0001917800000000, -0.0001559900000000 ] - [ 0.0001224300000000, 0.0001970300000000, -0.0001495600000000 ] - [ -0.0001266500000000, -0.0001921100000000, -0.0001549000000000 ] - [ -0.0001226100000000, -0.0001968000000000, -0.0001472800000000 ] - [ 0.0000953400000000, 0.0006649500000000, 0.0006006000000000 ] - [ -0.0001475300000000, 0.0002772300000000, 0.0002642100000000 ] - [ -0.0001225200000000, 0.0001965000000000, -0.0001503100000000 ] - [ -0.0001198500000000, 0.0001982600000000, -0.0001451700000000 ] - [ 0.0005277800000000, -0.0002651800000000, 0.0003804200000000 ] - [ -0.0001258200000000, -0.0003077000000000, 0.0001573200000000 ] - [ 0.0000154400000000, 0.0001622600000000, -0.0000544400000000 ] - [ 0.0005519500000000, -0.0003796200000000, -0.0002388300000000 ] - [ 0.0001213000000000, -0.0001970100000000, -0.0001493800000000 ] - [ 0.0001232300000000, -0.0001948400000000, -0.0001530600000000 ] - [ 0.0000003500000000, 0.0000000900000000, -0.0001279900000000 ] - [ 0.0000007100000000, -0.0000007500000000, -0.0000956800000000 ] - [ -0.0000175700000000, 0.0000351100000000, 0.0002138600000000 ] - [ -0.0015655700000000, -0.0004814200000000, -0.0005729700000000 ] - [ -0.0003092300000000, -0.0001273800000000, 0.0000212000000000 ] - [ -0.0000210500000000, -0.0000315800000000, 0.0000725800000000 ] - [ -0.0000008900000000, -0.0000007400000000, -0.0001130500000000 ] - [ -0.0000060200000000, -0.0000027700000000, -0.0001248900000000 ] - [ 0.0001226100000000, -0.0001968000000000, 0.0001472800000000 ] - [ 0.0001266500000000, -0.0001921100000000, 0.0001549000000000 ] - [ 0.0001475300000000, 0.0002772300000000, -0.0002642100000000 ] - [ -0.0000953400000000, 0.0006649500000000, -0.0006006000000000 ] - [ -0.0002079800000000, 0.0073554000000000, 0.0076778400000000 ] - [ -0.0001153700000000, -0.0000992900000000, -0.0001216500000000 ] - [ -0.0001274700000000, 0.0001917800000000, 0.0001559900000000 ] - [ -0.0001224300000000, 0.0001970300000000, 0.0001495600000000 ] - [ -0.0005519500000000, -0.0003796200000000, 0.0002388300000000 ] - [ -0.0000154400000000, 0.0001622600000000, 0.0000544400000000 ] - [ -0.0001232300000000, -0.0001948400000000, 0.0001530600000000 ] - [ -0.0001213000000000, -0.0001970100000000, 0.0001493800000000 ] - [ 0.0001225200000000, 0.0001965000000000, 0.0001503100000000 ] - [ 0.0001198500000000, 0.0001982600000000, 0.0001451700000000 ] - [ -0.0005277800000000, -0.0002651800000000, -0.0003804200000000 ] - [ 0.0001258200000000, -0.0003077000000000, -0.0001573200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0372934300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000745600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001029800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001011500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001036300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001017500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0187770100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001298000000000, 0.0000000000000000 ] - [ -0.0000005500000000, -0.0001040100000000, -0.0000004500000000 ] - [ 0.0000005500000000, -0.0001040100000000, 0.0000004500000000 ] - [ -0.0007139200000000, -0.0003549600000000, 0.0003144500000000 ] - [ 0.0007139200000000, -0.0003549600000000, -0.0003144500000000 ] - [ 0.0001545700000000, -0.0002701600000000, 0.0002327000000000 ] - [ -0.0001545700000000, -0.0002701600000000, -0.0002327000000000 ] - [ -0.0000006100000000, -0.0001032300000000, 0.0000008300000000 ] - [ 0.0000006100000000, -0.0001032300000000, -0.0000008300000000 ] - [ -0.0000012100000000, 0.0000003000000000, 0.0000314800000000 ] - [ 0.0000017100000000, -0.0000001900000000, 0.0000371600000000 ] - [ -0.0000302400000000, 0.0000145800000000, -0.0000997400000000 ] - [ 0.0000612300000000, 0.0000922200000000, -0.0001828300000000 ] - [ 0.0000436500000000, 0.0000412100000000, 0.0000459800000000 ] - [ -0.0000601700000000, -0.0000223900000000, 0.0000132100000000 ] - [ -0.0000131800000000, -0.0000001700000000, 0.0000409200000000 ] - [ 0.0000008300000000, -0.0000009000000000, 0.0000209100000000 ] - [ -0.0000612300000000, 0.0000922200000000, 0.0001828300000000 ] - [ 0.0000302400000000, 0.0000145800000000, 0.0000997400000000 ] - [ -0.0000017100000000, -0.0000001900000000, -0.0000371600000000 ] - [ 0.0000012100000000, 0.0000003000000000, -0.0000314800000000 ] - [ -0.0000008300000000, -0.0000009000000000, -0.0000209100000000 ] - [ 0.0000131800000000, -0.0000001700000000, -0.0000409200000000 ] - [ 0.0000601700000000, -0.0000223900000000, -0.0000132100000000 ] - [ -0.0000436500000000, 0.0000412100000000, -0.0000459800000000 ] - [ 0.0008313500000000, -0.0003205400000000, -0.0058469100000000 ] - [ 0.0000907100000000, 0.0001967100000000, -0.0000113700000000 ] - [ -0.0000012100000000, 0.0000015200000000, -0.0001070100000000 ] - [ 0.0000006800000000, -0.0000011000000000, -0.0000953200000000 ] - [ -0.0000023000000000, -0.0000004600000000, -0.0000832600000000 ] - [ -0.0000024200000000, -0.0000019000000000, -0.0000999400000000 ] - [ 0.0001269500000000, -0.0001358300000000, 0.0001120300000000 ] - [ 0.0010813400000000, -0.0013344200000000, 0.0009164200000000 ] - [ -0.0000006800000000, -0.0000011000000000, 0.0000953200000000 ] - [ 0.0000012100000000, 0.0000015200000000, 0.0001070100000000 ] - [ -0.0000907100000000, 0.0001967100000000, 0.0000113700000000 ] - [ -0.0008313500000000, -0.0003205400000000, 0.0058469100000000 ] - [ -0.0010813400000000, -0.0013344200000000, -0.0009164200000000 ] - [ -0.0001269500000000, -0.0001358300000000, -0.0001120300000000 ] - [ 0.0000024200000000, -0.0000019000000000, 0.0000999400000000 ] - [ 0.0000023000000000, -0.0000004600000000, 0.0000832600000000 ] - [ -0.0016213400000000, 0.0004010100000000, -0.0009185600000000 ] - [ -0.0000189900000000, -0.0000363900000000, -0.0000204700000000 ] - [ 0.0000016400000000, 0.0000000100000000, 0.0001387400000000 ] - [ 0.0000000500000000, -0.0000010700000000, 0.0001182100000000 ] - [ -0.0000077600000000, 0.0000022400000000, 0.0001101200000000 ] - [ 0.0000007500000000, -0.0000001400000000, 0.0001262100000000 ] - [ -0.0000252900000000, 0.0000299200000000, -0.0001581300000000 ] - [ -0.0003146100000000, 0.0001445800000000, -0.0001738400000000 ] - [ -0.0000761700000000, -0.0078770500000000, 0.0079400500000000 ] - [ 0.0001277600000000, -0.0002924400000000, 0.0001831000000000 ] - [ 0.0001230100000000, 0.0001952900000000, -0.0001449500000000 ] - [ 0.0001248800000000, 0.0001925600000000, -0.0001499400000000 ] - [ -0.0001207200000000, -0.0001980400000000, -0.0001422400000000 ] - [ -0.0001250900000000, -0.0001922500000000, -0.0001476800000000 ] - [ -0.0004282500000000, -0.0003556600000000, -0.0002528600000000 ] - [ -0.0001065900000000, 0.0001094100000000, 0.0000416700000000 ] - [ -0.0001210800000000, 0.0001950800000000, -0.0001462100000000 ] - [ -0.0001258900000000, 0.0001918200000000, -0.0001503100000000 ] - [ -0.0008154000000000, -0.0001077000000000, -0.0000500700000000 ] - [ -0.0001295800000000, -0.0000790500000000, 0.0001486900000000 ] - [ 0.0002263400000000, 0.0002305500000000, 0.0003585800000000 ] - [ -0.0003140400000000, 0.0007779100000000, 0.0005517800000000 ] - [ 0.0001269900000000, -0.0001924200000000, -0.0001526400000000 ] - [ 0.0001245500000000, -0.0001952400000000, -0.0001480700000000 ] - [ -0.0000000500000000, -0.0000010700000000, -0.0001182100000000 ] - [ -0.0000016400000000, 0.0000000100000000, -0.0001387400000000 ] - [ 0.0000189900000000, -0.0000363900000000, 0.0000204700000000 ] - [ 0.0016213400000000, 0.0004010100000000, 0.0009185600000000 ] - [ 0.0003146100000000, 0.0001445800000000, 0.0001738400000000 ] - [ 0.0000252900000000, 0.0000299200000000, 0.0001581300000000 ] - [ -0.0000007500000000, -0.0000001400000000, -0.0001262100000000 ] - [ 0.0000077600000000, 0.0000022400000000, -0.0001101200000000 ] - [ 0.0001250900000000, -0.0001922500000000, 0.0001476800000000 ] - [ 0.0001207200000000, -0.0001980400000000, 0.0001422400000000 ] - [ 0.0001065900000000, 0.0001094100000000, -0.0000416700000000 ] - [ 0.0004282500000000, -0.0003556600000000, 0.0002528600000000 ] - [ 0.0000761700000000, -0.0078770500000000, -0.0079400500000000 ] - [ -0.0001277600000000, -0.0002924400000000, -0.0001831000000000 ] - [ -0.0001230100000000, 0.0001952900000000, 0.0001449500000000 ] - [ -0.0001248800000000, 0.0001925600000000, 0.0001499400000000 ] - [ 0.0003140400000000, 0.0007779100000000, -0.0005517800000000 ] - [ -0.0002263400000000, 0.0002305500000000, -0.0003585800000000 ] - [ -0.0001245500000000, -0.0001952400000000, 0.0001480700000000 ] - [ -0.0001269900000000, -0.0001924200000000, 0.0001526400000000 ] - [ 0.0001210800000000, 0.0001950800000000, 0.0001462100000000 ] - [ 0.0001258900000000, 0.0001918200000000, 0.0001503100000000 ] - [ 0.0008154000000000, -0.0001077000000000, 0.0000500700000000 ] - [ 0.0001295800000000, -0.0000790500000000, -0.0001486900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0487965000000000, -0.0002788700000000, -0.1846080300000000 ] - [ -0.0001482300000000, -0.0001022400000000, -0.0009790000000000 ] - [ -0.0001271200000000, 0.0001017800000000, 0.0005569900000000 ] - [ -0.0000625500000000, 0.0001017200000000, 0.0003824700000000 ] - [ 0.0000986800000000, 0.0001017800000000, 0.0005401700000000 ] - [ 0.0000975300000000, 0.0001017700000000, 0.0004118000000000 ] - [ 0.0004634300000000, -0.0001006800000000, -0.0051892900000000 ] - [ 0.0001791800000000, -0.0001017800000000, -0.0011500000000000 ] - [ 0.0000947100000000, -0.0001026900000000, 0.0004689600000000 ] - [ 0.0000950100000000, -0.0001009600000000, 0.0004688700000000 ] - [ 0.0015353300000000, 0.0004328500000000, -0.0034486200000000 ] - [ 0.0015303500000000, -0.0002264500000000, -0.0034621500000000 ] - [ -0.0002036100000000, -0.0001329900000000, -0.0025357200000000 ] - [ -0.0001946600000000, 0.0003409000000000, -0.0025324500000000 ] - [ -0.0000978100000000, -0.0001026700000000, 0.0004762000000000 ] - [ -0.0000978700000000, -0.0001010300000000, 0.0004761500000000 ] - [ 0.0001855000000000, 0.0000046600000000, 0.0004432500000000 ] - [ -0.0001866200000000, -0.0000043900000000, 0.0006963700000000 ] - [ 0.0009498900000000, -0.0000396000000000, 0.0001757600000000 ] - [ -0.0019921700000000, 0.0005148000000000, 0.0018798300000000 ] - [ 0.0006717500000000, -0.0006988900000000, 0.0011136500000000 ] - [ -0.0003631700000000, -0.0000269900000000, 0.0000843000000000 ] - [ 0.0000762400000000, -0.0000075300000000, 0.0011671100000000 ] - [ -0.0000794800000000, 0.0000010400000000, 0.0003710300000000 ] - [ -0.0020081600000000, -0.0005225300000000, 0.0019704400000000 ] - [ 0.0009516800000000, 0.0000394800000000, 0.0002441700000000 ] - [ -0.0001870600000000, 0.0000043100000000, 0.0006271400000000 ] - [ 0.0001859800000000, -0.0000046600000000, 0.0003730000000000 ] - [ -0.0000802400000000, -0.0000011400000000, 0.0003009300000000 ] - [ 0.0000768500000000, 0.0000072800000000, 0.0010978000000000 ] - [ -0.0003645300000000, 0.0000272300000000, 0.0001519600000000 ] - [ 0.0006777600000000, 0.0007044200000000, 0.0011910200000000 ] - [ 0.0155801200000000, 0.0142241700000000, 0.0141627100000000 ] - [ -0.0005774600000000, -0.0003760000000000, -0.0005573600000000 ] - [ 0.0000175200000000, -0.0000127200000000, 0.0015717400000000 ] - [ -0.0000179400000000, 0.0000095500000000, 0.0007606700000000 ] - [ 0.0000929500000000, 0.0000707800000000, 0.0010082500000000 ] - [ -0.0000964700000000, -0.0000694300000000, 0.0013976600000000 ] - [ 0.0010772500000000, -0.0005160100000000, -0.0003443100000000 ] - [ -0.0014785000000000, -0.0012096600000000, 0.0016089800000000 ] - [ -0.0000178800000000, -0.0000094300000000, 0.0009030800000000 ] - [ 0.0000179600000000, 0.0000130000000000, 0.0017167200000000 ] - [ -0.0005783000000000, 0.0003746300000000, -0.0007081600000000 ] - [ 0.0156921000000000, -0.0142421300000000, 0.0142764800000000 ] - [ -0.0014906600000000, 0.0012332100000000, 0.0014734500000000 ] - [ 0.0010815700000000, 0.0005186300000000, -0.0004910700000000 ] - [ -0.0000973100000000, 0.0000700200000000, 0.0015435900000000 ] - [ 0.0000927900000000, -0.0000706700000000, 0.0011516400000000 ] - [ -0.0027041200000000, -0.0031423400000000, -0.0063086500000000 ] - [ 0.0002758800000000, 0.0000350300000000, 0.0004887000000000 ] - [ -0.0000542300000000, -0.0000146700000000, -0.0015411400000000 ] - [ 0.0000525600000000, 0.0000076900000000, -0.0007039100000000 ] - [ -0.0001723600000000, 0.0000173900000000, -0.0009513800000000 ] - [ 0.0001674400000000, -0.0000130500000000, -0.0013960500000000 ] - [ -0.0005019100000000, 0.0000011000000000, 0.0005492900000000 ] - [ 0.0005042700000000, 0.0002211100000000, -0.0000176300000000 ] - [ 0.0164403300000000, -0.0073084900000000, 0.0792278500000000 ] - [ 0.0005133900000000, 0.0001399400000000, 0.0008068300000000 ] - [ 0.0004614100000000, -0.0000361100000000, -0.0008895700000000 ] - [ 0.0002826100000000, 0.0000487200000000, -0.0005739700000000 ] - [ -0.0004972000000000, 0.0000506000000000, -0.0008873000000000 ] - [ -0.0002441300000000, -0.0000632600000000, -0.0005738900000000 ] - [ -0.0070718600000000, -0.0054590700000000, 0.0031345600000000 ] - [ 0.0003243100000000, 0.0002129800000000, 0.0005948000000000 ] - [ -0.0003268100000000, -0.0000155900000000, -0.0008243300000000 ] - [ -0.0003953000000000, -0.0000280100000000, -0.0006725400000000 ] - [ 0.0003071900000000, -0.0002029300000000, 0.0015883900000000 ] - [ -0.0009674000000000, 0.0003150100000000, 0.0009505200000000 ] - [ -0.0006499000000000, 0.0004649700000000, 0.0007090300000000 ] - [ 0.0016907500000000, 0.0006133700000000, 0.0009789100000000 ] - [ 0.0002305700000000, -0.0000430300000000, -0.0006632700000000 ] - [ 0.0004913400000000, 0.0000838600000000, -0.0008300300000000 ] - [ 0.0000525700000000, -0.0000076800000000, -0.0008628100000000 ] - [ -0.0000549800000000, 0.0000144400000000, -0.0017031500000000 ] - [ 0.0002780600000000, -0.0000342300000000, 0.0006571000000000 ] - [ -0.0027089900000000, 0.0031316700000000, -0.0061114200000000 ] - [ 0.0005081200000000, -0.0002274700000000, 0.0001607600000000 ] - [ -0.0005036300000000, -0.0000007900000000, 0.0007171800000000 ] - [ 0.0001677900000000, 0.0000129100000000, -0.0015590700000000 ] - [ -0.0001733700000000, -0.0000174800000000, -0.0011117400000000 ] - [ -0.0000001000000000, -0.0003335200000000, -0.0002550500000000 ] - [ -0.0002546200000000, -0.0004480000000000, -0.0005699100000000 ] - [ 0.0005671500000000, 0.0001840100000000, 0.0002847400000000 ] - [ -0.0068516600000000, 0.0058808600000000, 0.0028266900000000 ] - [ 0.0177477800000000, 0.0070783500000000, 0.0831357700000000 ] - [ 0.0002702500000000, -0.0005370600000000, 0.0004930600000000 ] - [ 0.0002176100000000, 0.0004322100000000, -0.0005723000000000 ] - [ 0.0000379100000000, 0.0003467600000000, -0.0002549300000000 ] - [ 0.0014492300000000, -0.0002098600000000, 0.0006785900000000 ] - [ -0.0008959000000000, -0.0000688900000000, 0.0003975700000000 ] - [ 0.0002491400000000, -0.0004811800000000, -0.0005136900000000 ] - [ -0.0000127100000000, -0.0003542000000000, -0.0003462500000000 ] - [ -0.0000824000000000, 0.0004115100000000, -0.0005066000000000 ] - [ -0.0001515600000000, 0.0004242300000000, -0.0003541600000000 ] - [ 0.0005377700000000, -0.0002025800000000, 0.0012983800000000 ] - [ -0.0007280800000000, -0.0007150700000000, 0.0006378200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001008200000000, -0.0000998500000000, 0.0001857000000000 ] - [ -0.0000982300000000, -0.0001048500000000, -0.0001872000000000 ] - [ 0.0005542800000000, 0.0000653600000000, -0.0009530500000000 ] - [ -0.0008230100000000, 0.0001740000000000, 0.0019991800000000 ] - [ 0.0003552400000000, 0.0001645000000000, -0.0003652700000000 ] - [ -0.0001437600000000, 0.0000566800000000, 0.0006781600000000 ] - [ 0.0000410400000000, -0.0001016600000000, 0.0000802300000000 ] - [ -0.0000487100000000, -0.0001148600000000, -0.0000778400000000 ] - [ -0.0008274700000000, -0.0000298600000000, -0.0020015800000000 ] - [ 0.0005547400000000, -0.0001376100000000, 0.0009485700000000 ] - [ -0.0000989600000000, 0.0000990600000000, 0.0001866200000000 ] - [ 0.0001010900000000, 0.0001040900000000, -0.0001847000000000 ] - [ -0.0000502400000000, 0.0000890800000000, 0.0000746200000000 ] - [ 0.0000417200000000, 0.0001024500000000, -0.0000794500000000 ] - [ -0.0001478000000000, -0.0001482600000000, -0.0006716500000000 ] - [ 0.0003561100000000, -0.0000397300000000, 0.0003625300000000 ] - [ -0.0367170100000000, -0.0022384200000000, 0.0002660200000000 ] - [ 0.0022109800000000, 0.0000689200000000, 0.0000346000000000 ] - [ -0.0015540300000000, 0.0000225200000000, -0.0000418300000000 ] - [ 0.0007360600000000, -0.0000113500000000, -0.0000327100000000 ] - [ 0.0011610300000000, -0.0000069700000000, 0.0023669200000000 ] - [ 0.0011621400000000, -0.0000066800000000, -0.0024169400000000 ] - [ 0.0019377600000000, 0.0000673500000000, -0.0001065900000000 ] - [ 0.0019359800000000, 0.0000673100000000, 0.0001755000000000 ] - [ -0.0000003700000000, 0.0000001600000000, -0.0000022300000000 ] - [ -0.0000001300000000, 0.0000002800000000, 0.0000705200000000 ] - [ 0.0000068800000000, -0.0000012000000000, -0.0001330900000000 ] - [ 0.0000074000000000, -0.0000011300000000, 0.0000623900000000 ] - [ -0.0001776600000000, 0.0000105400000000, -0.0000351400000000 ] - [ 0.0001707600000000, -0.0000030900000000, -0.0000356200000000 ] - [ -0.0000481500000000, 0.0000006000000000, 0.0000340600000000 ] - [ 0.0000490800000000, -0.0000006100000000, 0.0000341400000000 ] - [ -0.0000417700000000, 0.0000078400000000, 0.0020711700000000 ] - [ -0.0000365100000000, 0.0000109800000000, -0.0019189500000000 ] - [ 0.0100607900000000, -0.0016340000000000, -0.0095517500000000 ] - [ 0.0098926500000000, -0.0016722600000000, 0.0093063600000000 ] - [ -0.0062516000000000, -0.0025899100000000, -0.0000348900000000 ] - [ 0.0020406800000000, 0.0012029500000000, -0.0000736800000000 ] - [ -0.0002273700000000, 0.0004813900000000, 0.0000478800000000 ] - [ 0.0005979000000000, -0.0004242900000000, 0.0000769100000000 ] - [ -0.0008396800000000, -0.0007480400000000, 0.0000702300000000 ] - [ 0.0006546300000000, 0.0005679700000000, 0.0000705900000000 ] - [ -0.0001210500000000, 0.0001044800000000, -0.0000724100000000 ] - [ 0.0001217300000000, -0.0001052600000000, -0.0000732300000000 ] - [ -0.0000030600000000, -0.0000030100000000, -0.0000753100000000 ] - [ -0.0000004100000000, -0.0000005800000000, -0.0000697700000000 ] - [ 0.0000288500000000, -0.0000243700000000, -0.0002669600000000 ] - [ 0.0000308300000000, -0.0000261000000000, 0.0004089200000000 ] - [ -0.0002243000000000, 0.0000089900000000, -0.0019537500000000 ] - [ -0.0002279800000000, 0.0000091500000000, 0.0017834400000000 ] - [ 0.0023529900000000, 0.0000476900000000, 0.0033729700000000 ] - [ 0.0020055000000000, 0.0000388800000000, -0.0032273000000000 ] - [ 0.0038155900000000, 0.0002034100000000, 0.0000631500000000 ] - [ -0.0012478900000000, -0.0000860000000000, 0.0000824900000000 ] - [ 0.0015371600000000, 0.0003075500000000, -0.0000778800000000 ] - [ -0.0007278700000000, -0.0000395500000000, -0.0000861100000000 ] - [ -0.0004070300000000, -0.0004366600000000, -0.0006067900000000 ] - [ 0.0006334100000000, -0.0000001700000000, 0.0008810800000000 ] - [ -0.0030903600000000, 0.0022858100000000, 0.0026824400000000 ] - [ 0.0044784800000000, 0.0007024000000000, -0.0004166300000000 ] - [ 0.0044136800000000, 0.0003447600000000, -0.0000079500000000 ] - [ -0.0033255600000000, 0.0019013100000000, -0.0029939900000000 ] - [ 0.0003949800000000, 0.0003977900000000, -0.0005662800000000 ] - [ -0.0006530300000000, -0.0000422400000000, 0.0009215600000000 ] - [ -0.0016938000000000, -0.0005014400000000, -0.0002841600000000 ] - [ 0.0031974600000000, 0.0014960500000000, 0.0004884900000000 ] - [ -0.0005928700000000, -0.0000112400000000, 0.0001555600000000 ] - [ 0.0003479100000000, -0.0005005700000000, 0.0000075000000000 ] - [ 0.0006058200000000, -0.0001128900000000, 0.0003285200000000 ] - [ -0.0003515500000000, 0.0003879500000000, 0.0001577500000000 ] - [ 0.0034655700000000, 0.0010917200000000, -0.0008398600000000 ] - [ -0.0014508700000000, -0.0008985600000000, -0.0000305900000000 ] - [ 0.0002204100000000, 0.0001783800000000, -0.0000788000000000 ] - [ -0.0001798700000000, -0.0001311500000000, -0.0000796900000000 ] - [ 0.0000523400000000, -0.0000197100000000, 0.0000821000000000 ] - [ -0.0000510400000000, 0.0000199200000000, 0.0000832500000000 ] - [ 0.0000011900000000, 0.0000006800000000, 0.0000916400000000 ] - [ 0.0000005600000000, 0.0000005500000000, 0.0000725500000000 ] - [ -0.0000003000000000, 0.0000127900000000, 0.0002388900000000 ] - [ -0.0000013700000000, 0.0000133400000000, -0.0003983000000000 ] - [ 0.0006706000000000, 0.0001071100000000, 0.0002239700000000 ] - [ -0.0003141600000000, -0.0004299000000000, 0.0000789500000000 ] - [ 0.0002036600000000, 0.0001535700000000, -0.0001699400000000 ] - [ 0.0000381500000000, 0.0002433200000000, -0.0001469100000000 ] - [ -0.0002041600000000, -0.0001543400000000, -0.0001695400000000 ] - [ -0.0000417800000000, -0.0002420700000000, -0.0001475800000000 ] - [ -0.0005567500000000, -0.0000323700000000, 0.0002397200000000 ] - [ 0.0004249500000000, 0.0005017300000000, 0.0000936000000000 ] - [ -0.0001043400000000, 0.0001991500000000, -0.0001761300000000 ] - [ -0.0001358100000000, 0.0002008800000000, -0.0001403900000000 ] - [ -0.0001676800000000, -0.0001305400000000, 0.0004211500000000 ] - [ -0.0001661000000000, -0.0002749700000000, -0.0001172000000000 ] - [ 0.0000785600000000, 0.0001213900000000, 0.0004357100000000 ] - [ 0.0000753200000000, 0.0002658100000000, -0.0001025100000000 ] - [ 0.0001104900000000, -0.0001936000000000, -0.0001776100000000 ] - [ 0.0001374900000000, -0.0001987000000000, -0.0001405800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000030000000000, -0.0001027800000000, 0.0000046100000000 ] - [ -0.0000049500000000, -0.0001019800000000, -0.0000042200000000 ] - [ 0.0000280400000000, 0.0000865500000000, -0.0000385200000000 ] - [ -0.0000310000000000, 0.0000143600000000, 0.0005215900000000 ] - [ 0.0000171500000000, 0.0001239600000000, -0.0000269100000000 ] - [ -0.0002503100000000, 0.0000554100000000, -0.0007058300000000 ] - [ 0.0000023600000000, -0.0001017200000000, 0.0000007400000000 ] - [ -0.0000079900000000, -0.0001024900000000, -0.0000081000000000 ] - [ -0.0000279700000000, -0.0001910900000000, -0.0005158000000000 ] - [ 0.0000281100000000, -0.0001173800000000, 0.0000401900000000 ] - [ -0.0000054600000000, 0.0001019800000000, 0.0000040600000000 ] - [ 0.0000029900000000, 0.0001014100000000, -0.0000044700000000 ] - [ -0.0000087400000000, 0.0000999600000000, 0.0000059300000000 ] - [ 0.0000022500000000, 0.0001023900000000, -0.0000013700000000 ] - [ -0.0002464200000000, -0.0001493400000000, 0.0006970500000000 ] - [ 0.0000170900000000, -0.0000794300000000, 0.0000269500000000 ] - [ -0.0022372300000000, -0.0210539100000000, 0.0001740600000000 ] - [ 0.0000688100000000, 0.0000054300000000, 0.0000358300000000 ] - [ -0.0000225600000000, 0.0020824600000000, -0.0000186200000000 ] - [ 0.0000112500000000, 0.0000056600000000, -0.0000348100000000 ] - [ -0.0000106900000000, -0.0004475100000000, -0.0000058100000000 ] - [ -0.0000029600000000, -0.0004472900000000, -0.0000710300000000 ] - [ -0.0000514000000000, 0.0020033400000000, -0.0000170300000000 ] - [ -0.0000832500000000, 0.0020043700000000, 0.0000875000000000 ] - [ 0.0000002000000000, -0.0000005000000000, 0.0000378200000000 ] - [ 0.0000002200000000, -0.0000004400000000, 0.0000318700000000 ] - [ 0.0000013700000000, -0.0000040300000000, -0.0000419000000000 ] - [ 0.0000010700000000, -0.0000040700000000, -0.0000297800000000 ] - [ 0.0000104500000000, 0.0000067800000000, -0.0000360000000000 ] - [ -0.0000030800000000, -0.0000018700000000, -0.0000358800000000 ] - [ -0.0000006000000000, 0.0000002500000000, 0.0000347100000000 ] - [ 0.0000004400000000, -0.0000000800000000, 0.0000349600000000 ] - [ 0.0000163600000000, -0.0000408700000000, 0.0000712100000000 ] - [ 0.0000167900000000, -0.0000415200000000, 0.0000769700000000 ] - [ 0.0007847000000000, -0.0021530700000000, 0.0009865100000000 ] - [ 0.0008253200000000, -0.0021638100000000, -0.0010896600000000 ] - [ 0.0037909600000000, 0.0155215900000000, -0.0001503400000000 ] - [ 0.0000361400000000, -0.0000147600000000, -0.0000705100000000 ] - [ 0.0000746900000000, 0.0003264900000000, 0.0000507500000000 ] - [ 0.0000072700000000, -0.0000035800000000, 0.0000696200000000 ] - [ -0.0000830600000000, -0.0001044100000000, 0.0000676400000000 ] - [ 0.0000397900000000, 0.0000458100000000, 0.0000694700000000 ] - [ -0.0000069900000000, 0.0000061600000000, -0.0000704100000000 ] - [ 0.0000049200000000, -0.0000041500000000, -0.0000709200000000 ] - [ 0.0000014700000000, 0.0000009900000000, -0.0000664000000000 ] - [ 0.0000023900000000, 0.0000018300000000, -0.0000743500000000 ] - [ -0.0000639500000000, 0.0000665400000000, 0.0000881400000000 ] - [ -0.0000668200000000, 0.0000690900000000, 0.0000489900000000 ] - [ 0.0000202900000000, -0.0002707700000000, -0.0000869400000000 ] - [ 0.0000241800000000, -0.0002714100000000, -0.0000820700000000 ] - [ -0.0002212000000000, 0.0012818700000000, -0.0005258500000000 ] - [ -0.0002189100000000, 0.0012791200000000, 0.0006710900000000 ] - [ 0.0001082200000000, -0.0007171900000000, 0.0000735600000000 ] - [ -0.0000117800000000, 0.0000062300000000, 0.0000801000000000 ] - [ 0.0002505900000000, 0.0009185600000000, -0.0000822200000000 ] - [ -0.0000152300000000, 0.0000035000000000, -0.0000796900000000 ] - [ 0.0000978500000000, -0.0001892500000000, 0.0001172200000000 ] - [ 0.0001100200000000, -0.0002137200000000, 0.0001648200000000 ] - [ -0.0005134300000000, 0.0008520600000000, -0.0000045500000000 ] - [ 0.0013381900000000, 0.0015557900000000, 0.0010902300000000 ] - [ 0.0011024600000000, 0.0011669400000000, -0.0014461000000000 ] - [ -0.0007719200000000, 0.0004759800000000, -0.0003339000000000 ] - [ -0.0001422200000000, 0.0001770300000000, 0.0001592000000000 ] - [ -0.0001537400000000, 0.0002016100000000, 0.0002070000000000 ] - [ -0.0001630500000000, 0.0001823500000000, -0.0001735100000000 ] - [ -0.0018272800000000, -0.0005249300000000, -0.0009145600000000 ] - [ -0.0001310100000000, -0.0001917800000000, 0.0001687200000000 ] - [ -0.0002447500000000, -0.0002027200000000, 0.0003049800000000 ] - [ 0.0000157900000000, 0.0001756100000000, 0.0000367000000000 ] - [ 0.0001213900000000, 0.0001958300000000, 0.0001594000000000 ] - [ -0.0015557300000000, -0.0010314800000000, 0.0005534700000000 ] - [ 0.0000910100000000, -0.0002075700000000, -0.0001537000000000 ] - [ 0.0000211100000000, 0.0000135100000000, -0.0000780500000000 ] - [ -0.0000074400000000, -0.0000109300000000, -0.0000792400000000 ] - [ 0.0000013600000000, -0.0000019500000000, 0.0000812300000000 ] - [ -0.0000005700000000, 0.0000010800000000, 0.0000813200000000 ] - [ -0.0000003200000000, -0.0000005700000000, 0.0000771000000000 ] - [ -0.0000006100000000, -0.0000007000000000, 0.0000849000000000 ] - [ 0.0000148500000000, -0.0000146500000000, -0.0000911000000000 ] - [ 0.0000154000000000, -0.0000151000000000, -0.0000660600000000 ] - [ 0.0001365900000000, -0.0001507200000000, 0.0001631600000000 ] - [ 0.0001035300000000, -0.0002098100000000, 0.0001519100000000 ] - [ 0.0001321700000000, 0.0001916900000000, -0.0001659200000000 ] - [ 0.0001231900000000, 0.0001960300000000, -0.0001625900000000 ] - [ -0.0001290700000000, -0.0001925300000000, -0.0001638500000000 ] - [ -0.0001211700000000, -0.0001965900000000, -0.0001607300000000 ] - [ -0.0001494100000000, 0.0001784300000000, 0.0001764100000000 ] - [ -0.0001168800000000, 0.0002366000000000, 0.0001673000000000 ] - [ -0.0001262000000000, 0.0001934500000000, -0.0001675800000000 ] - [ -0.0001266900000000, 0.0001940700000000, -0.0001609100000000 ] - [ -0.0001050300000000, -0.0001942900000000, 0.0001942600000000 ] - [ -0.0001042300000000, -0.0002307600000000, 0.0001550600000000 ] - [ 0.0001476800000000, 0.0001584700000000, 0.0001729500000000 ] - [ 0.0001496100000000, 0.0001921300000000, 0.0001340000000000 ] - [ 0.0001263400000000, -0.0001940300000000, -0.0001661800000000 ] - [ 0.0001259100000000, -0.0001952000000000, -0.0001592900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001743400000000, -0.0001036800000000, 0.0004090800000000 ] - [ -0.0000110300000000, -0.0001108000000000, 0.0006640200000000 ] - [ -0.0002075700000000, 0.0001705300000000, 0.0002127600000000 ] - [ 0.0003509900000000, 0.0002548300000000, 0.0019223400000000 ] - [ -0.0001865600000000, 0.0000565400000000, 0.0001206600000000 ] - [ 0.0005171300000000, 0.0000268500000000, 0.0011557800000000 ] - [ 0.0000312500000000, -0.0000940800000000, 0.0003373800000000 ] - [ -0.0003678700000000, -0.0001088500000000, 0.0011365200000000 ] - [ -0.0003509900000000, -0.0002548300000000, 0.0019223400000000 ] - [ 0.0002075700000000, -0.0001705300000000, 0.0002127600000000 ] - [ 0.0000110300000000, 0.0001108000000000, 0.0006640200000000 ] - [ -0.0001743400000000, 0.0001036800000000, 0.0004090800000000 ] - [ 0.0003678700000000, 0.0001088500000000, 0.0011365200000000 ] - [ -0.0000312500000000, 0.0000940800000000, 0.0003373800000000 ] - [ -0.0005171300000000, -0.0000268500000000, 0.0011557800000000 ] - [ 0.0001865600000000, -0.0000565400000000, 0.0001206600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0289640100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011122900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009254100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009342500000000 ] - [ 0.0024013000000000, 0.0000327400000000, 0.0001256500000000 ] - [ -0.0024013000000000, -0.0000327400000000, 0.0001256500000000 ] - [ 0.0001342600000000, -0.0000521400000000, -0.0022716500000000 ] - [ -0.0001342600000000, 0.0000521400000000, -0.0022716500000000 ] - [ 0.0000365000000000, -0.0000030500000000, 0.0009084700000000 ] - [ -0.0000365000000000, 0.0000030500000000, 0.0009084700000000 ] - [ -0.0000975000000000, 0.0000059900000000, 0.0008538000000000 ] - [ 0.0000975000000000, -0.0000059900000000, 0.0008538000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009074200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007742900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009758200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008515900000000 ] - [ 0.0008029800000000, 0.0004856600000000, -0.0000242200000000 ] - [ -0.0008029800000000, -0.0004856600000000, -0.0000242200000000 ] - [ -0.0066156100000000, 0.0022559200000000, -0.0063352800000000 ] - [ 0.0066156100000000, -0.0022559200000000, -0.0063352800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0102483300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021874200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0106867700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009623300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020698700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015717200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017649600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014954800000000 ] - [ 0.0002234900000000, 0.0001963200000000, 0.0016409800000000 ] - [ -0.0002234900000000, -0.0001963200000000, 0.0016409800000000 ] - [ -0.0002874700000000, 0.0002256100000000, 0.0017790300000000 ] - [ 0.0002874700000000, -0.0002256100000000, 0.0017790300000000 ] - [ -0.0007942800000000, -0.0000067700000000, 0.0002820200000000 ] - [ 0.0007942800000000, 0.0000067700000000, 0.0002820200000000 ] - [ 0.0007682400000000, -0.0004751000000000, 0.0056353500000000 ] - [ -0.0007682400000000, 0.0004751000000000, 0.0056353500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0085623000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020377300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045699600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010473400000000 ] - [ -0.0004432400000000, -0.0003960500000000, 0.0000212600000000 ] - [ 0.0007914000000000, 0.0001786000000000, 0.0000965600000000 ] - [ 0.0008849000000000, -0.0001678700000000, 0.0012816400000000 ] - [ 0.0009179700000000, 0.0028198500000000, 0.0048300900000000 ] - [ -0.0009179700000000, -0.0028198500000000, 0.0048300900000000 ] - [ -0.0008849000000000, 0.0001678700000000, 0.0012816400000000 ] - [ -0.0007914000000000, -0.0001786000000000, 0.0000965600000000 ] - [ 0.0004432400000000, 0.0003960500000000, 0.0000212600000000 ] - [ 0.0003385700000000, 0.0005468400000000, 0.0006830700000000 ] - [ 0.0007642200000000, 0.0008653700000000, 0.0034235900000000 ] - [ -0.0004850700000000, -0.0000986900000000, 0.0004439900000000 ] - [ 0.0021246700000000, -0.0019713500000000, -0.0034517500000000 ] - [ -0.0021246700000000, 0.0019713500000000, -0.0034517500000000 ] - [ 0.0004850700000000, 0.0000986900000000, 0.0004439900000000 ] - [ -0.0007642200000000, -0.0008653700000000, 0.0034235900000000 ] - [ -0.0003385700000000, -0.0005468400000000, 0.0006830700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019546100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015228400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016950800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014349700000000 ] - [ -0.0000484300000000, -0.0000496500000000, -0.0015754500000000 ] - [ 0.0000484300000000, 0.0000496500000000, -0.0015754500000000 ] - [ 0.0000692300000000, -0.0000608700000000, -0.0017144400000000 ] - [ -0.0000692300000000, 0.0000608700000000, -0.0017144400000000 ] - [ -0.0001618700000000, -0.0004803800000000, -0.0007230100000000 ] - [ -0.0001973000000000, -0.0004232900000000, -0.0004783700000000 ] - [ 0.0004668200000000, -0.0001085600000000, -0.0010612100000000 ] - [ 0.0004479500000000, -0.0000619800000000, -0.0008620900000000 ] - [ -0.0004479500000000, 0.0000619800000000, -0.0008620900000000 ] - [ -0.0004668200000000, 0.0001085600000000, -0.0010612100000000 ] - [ 0.0001973000000000, 0.0004232900000000, -0.0004783700000000 ] - [ 0.0001618700000000, 0.0004803800000000, -0.0007230100000000 ] - [ -0.0005970700000000, -0.0001665700000000, -0.0009679000000000 ] - [ -0.0003150700000000, 0.0000000700000000, -0.0009193700000000 ] - [ 0.0004249000000000, -0.0005582000000000, -0.0006095000000000 ] - [ -0.0000503300000000, -0.0004040600000000, -0.0005820500000000 ] - [ 0.0000503300000000, 0.0004040600000000, -0.0005820500000000 ] - [ -0.0004249000000000, 0.0005582000000000, -0.0006095000000000 ] - [ 0.0003150700000000, -0.0000000700000000, -0.0009193700000000 ] - [ 0.0005970700000000, 0.0001665700000000, -0.0009679000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001735300000000, -0.0001007100000000, -0.0004079100000000 ] - [ 0.0000107300000000, -0.0000936000000000, -0.0006611000000000 ] - [ 0.0002067500000000, 0.0000333700000000, -0.0002080700000000 ] - [ -0.0003624800000000, -0.0000547100000000, -0.0019293600000000 ] - [ 0.0001867500000000, 0.0001477500000000, -0.0001168900000000 ] - [ -0.0005166400000000, 0.0001806500000000, -0.0011492400000000 ] - [ -0.0000309100000000, -0.0001101500000000, -0.0003361900000000 ] - [ 0.0003659200000000, -0.0000953700000000, -0.0011302900000000 ] - [ 0.0003624800000000, 0.0000547100000000, -0.0019293600000000 ] - [ -0.0002067500000000, -0.0000333700000000, -0.0002080700000000 ] - [ -0.0000107300000000, 0.0000936000000000, -0.0006611000000000 ] - [ 0.0001735300000000, 0.0001007100000000, -0.0004079100000000 ] - [ -0.0003659200000000, 0.0000953700000000, -0.0011302900000000 ] - [ 0.0000309100000000, 0.0001101500000000, -0.0003361900000000 ] - [ 0.0005166400000000, -0.0001806500000000, -0.0011492400000000 ] - [ -0.0001867500000000, -0.0001477500000000, -0.0001168900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0286683600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011758000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009961900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008583800000000 ] - [ -0.0023825000000000, -0.0000325200000000, -0.0001982200000000 ] - [ 0.0023825000000000, 0.0000325200000000, -0.0001982200000000 ] - [ -0.0001476600000000, 0.0000522400000000, 0.0023338600000000 ] - [ 0.0001476600000000, -0.0000522400000000, 0.0023338600000000 ] - [ -0.0000361000000000, 0.0000030200000000, -0.0008351000000000 ] - [ 0.0000361000000000, -0.0000030200000000, -0.0008351000000000 ] - [ 0.0000979800000000, -0.0000061600000000, -0.0009196500000000 ] - [ -0.0000979800000000, 0.0000061600000000, -0.0009196500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009730200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008400800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009025000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007782900000000 ] - [ -0.0007968900000000, -0.0004822700000000, 0.0001560800000000 ] - [ 0.0007968900000000, 0.0004822700000000, 0.0001560800000000 ] - [ 0.0066128700000000, -0.0022389800000000, 0.0062333900000000 ] - [ -0.0066128700000000, 0.0022389800000000, 0.0062333900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0101911500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020427500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0104264200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010925600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019258200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014241600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018956700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016281700000000 ] - [ -0.0002222100000000, -0.0001952400000000, -0.0017723300000000 ] - [ 0.0002222100000000, 0.0001952400000000, -0.0017723300000000 ] - [ 0.0002882100000000, -0.0002258000000000, -0.0016322400000000 ] - [ -0.0002882100000000, 0.0002258000000000, -0.0016322400000000 ] - [ 0.0007892800000000, 0.0000066500000000, -0.0004317100000000 ] - [ -0.0007892800000000, -0.0000066500000000, -0.0004317100000000 ] - [ -0.0007746400000000, 0.0004782300000000, -0.0054923700000000 ] - [ 0.0007746400000000, -0.0004782300000000, -0.0054923700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0084319000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018734000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041547000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011969100000000 ] - [ 0.0006935200000000, 0.0000078000000000, 0.0003083500000000 ] - [ -0.0005323600000000, -0.0005626800000000, 0.0002327300000000 ] - [ -0.0006248300000000, 0.0005442700000000, -0.0016195100000000 ] - [ -0.0008294300000000, -0.0024868400000000, -0.0052685900000000 ] - [ 0.0008294300000000, 0.0024868400000000, -0.0052685900000000 ] - [ 0.0006248300000000, -0.0005442700000000, -0.0016195100000000 ] - [ 0.0005323600000000, 0.0005626800000000, 0.0002327300000000 ] - [ -0.0006935200000000, -0.0000078000000000, 0.0003083500000000 ] - [ -0.0005895000000000, -0.0001580100000000, -0.0010102400000000 ] - [ -0.0010563700000000, -0.0004055100000000, -0.0038228900000000 ] - [ 0.0002291800000000, -0.0002882200000000, -0.0001133700000000 ] - [ -0.0023622600000000, 0.0015707400000000, 0.0037563000000000 ] - [ 0.0023622600000000, -0.0015707400000000, 0.0037563000000000 ] - [ -0.0002291800000000, 0.0002882200000000, -0.0001133700000000 ] - [ 0.0010563700000000, 0.0004055100000000, -0.0038228900000000 ] - [ 0.0005895000000000, 0.0001580100000000, -0.0010102400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017907300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013569200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018469600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015886000000000 ] - [ 0.0000482900000000, 0.0000494300000000, 0.0017278000000000 ] - [ -0.0000482900000000, -0.0000494300000000, 0.0017278000000000 ] - [ -0.0000692800000000, 0.0000609200000000, 0.0015489400000000 ] - [ 0.0000692800000000, -0.0000609200000000, 0.0015489400000000 ] - [ 0.0004122700000000, 0.0000907700000000, 0.0010479200000000 ] - [ 0.0004485300000000, 0.0000336300000000, 0.0008022000000000 ] - [ -0.0002115700000000, 0.0004949800000000, 0.0007292700000000 ] - [ -0.0001934300000000, 0.0004486400000000, 0.0005315000000000 ] - [ 0.0001934300000000, -0.0004486400000000, 0.0005315000000000 ] - [ 0.0002115700000000, -0.0004949800000000, 0.0007292700000000 ] - [ -0.0004485300000000, -0.0000336300000000, 0.0008022000000000 ] - [ -0.0004122700000000, -0.0000907700000000, 0.0010479200000000 ] - [ 0.0003419400000000, 0.0005527900000000, 0.0006368700000000 ] - [ 0.0000613200000000, 0.0003870500000000, 0.0005882400000000 ] - [ -0.0006771100000000, 0.0001698000000000, 0.0009336300000000 ] - [ -0.0002002900000000, 0.0000149700000000, 0.0009057100000000 ] - [ 0.0002002900000000, -0.0000149700000000, 0.0009057100000000 ] - [ 0.0006771100000000, -0.0001698000000000, 0.0009336300000000 ] - [ -0.0000613200000000, -0.0003870500000000, 0.0005882400000000 ] - [ -0.0003419400000000, -0.0005527900000000, 0.0006368700000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0063875700000000, -0.0007873400000000, 0.0156538300000000 ] - [ 0.0010691800000000, -0.0001914300000000, -0.0005688500000000 ] - [ -0.0000352400000000, 0.0001015600000000, -0.0000178600000000 ] - [ 0.0000359000000000, 0.0001020000000000, 0.0000165900000000 ] - [ -0.0000615600000000, 0.0001032400000000, -0.0000986900000000 ] - [ 0.0000576600000000, 0.0001038100000000, 0.0000922600000000 ] - [ -0.0023775700000000, 0.0009564200000000, 0.0014901800000000 ] - [ 0.0011192600000000, 0.0000210900000000, -0.0010686000000000 ] - [ -0.0000347200000000, -0.0001023300000000, 0.0000173900000000 ] - [ 0.0000348100000000, -0.0001018200000000, -0.0000197900000000 ] - [ 0.0064388400000000, -0.0006701300000000, -0.0156148900000000 ] - [ 0.0010563900000000, 0.0000145500000000, 0.0005868500000000 ] - [ -0.0023210700000000, 0.0011573000000000, -0.0014794000000000 ] - [ 0.0011162600000000, 0.0002239200000000, 0.0010899100000000 ] - [ -0.0000605000000000, -0.0001006300000000, 0.0000966000000000 ] - [ 0.0000577100000000, -0.0000999800000000, -0.0000951000000000 ] - [ -0.0000358300000000, 0.0000164400000000, 0.0008310600000000 ] - [ -0.0000427300000000, 0.0000168200000000, -0.0007693800000000 ] - [ 0.0098835700000000, -0.0007962600000000, 0.0065182700000000 ] - [ 0.0100694800000000, -0.0008139300000000, -0.0067112200000000 ] - [ -0.0062515600000000, 0.0037918300000000, -0.0000393800000000 ] - [ 0.0020400300000000, 0.0000359200000000, -0.0000370900000000 ] - [ -0.0002280400000000, -0.0000746000000000, 0.0000331700000000 ] - [ 0.0005976500000000, -0.0000071300000000, 0.0000295700000000 ] - [ -0.0008400200000000, -0.0000832200000000, 0.0000307800000000 ] - [ 0.0006543200000000, 0.0000398300000000, 0.0000352800000000 ] - [ -0.0001212800000000, 0.0000069000000000, -0.0000371800000000 ] - [ 0.0001201100000000, -0.0000043400000000, -0.0000352300000000 ] - [ -0.0000011000000000, 0.0000020900000000, -0.0002591900000000 ] - [ -0.0000022200000000, 0.0000019500000000, 0.0001863200000000 ] - [ 0.0000335800000000, 0.0000656300000000, -0.0002543300000000 ] - [ 0.0000267100000000, 0.0000647700000000, 0.0003211100000000 ] - [ -0.4440599800000000, -0.1965612100000000, -0.0070913800000000 ] - [ 0.0040319200000000, 0.0029910800000000, 0.0000782600000000 ] - [ -0.0002683000000000, 0.0001918000000000, -0.0000648800000000 ] - [ 0.0002593400000000, -0.0001919300000000, -0.0000800000000000 ] - [ 0.0000493800000000, 0.0000126700000000, 0.0010523300000000 ] - [ 0.0000445500000000, 0.0000094700000000, -0.0012122500000000 ] - [ 0.0057816800000000, -0.0003838300000000, 0.0027658900000000 ] - [ 0.0057800800000000, -0.0003482100000000, -0.0026484100000000 ] - [ 0.0000007300000000, 0.0000012300000000, -0.0001316700000000 ] - [ -0.0000005900000000, 0.0000001100000000, 0.0002695300000000 ] - [ 0.0015656500000000, -0.0015151500000000, -0.0014097600000000 ] - [ 0.0015223800000000, -0.0014746300000000, 0.0012685200000000 ] - [ -0.0016877000000000, -0.0012510300000000, -0.0000803300000000 ] - [ 0.0013635400000000, 0.0010359300000000, -0.0000673900000000 ] - [ -0.0001215500000000, 0.0001013300000000, 0.0000678000000000 ] - [ 0.0001184400000000, -0.0000985800000000, 0.0000704900000000 ] - [ 0.0757772600000000, -0.0033005200000000, 0.0009990900000000 ] - [ -0.0022642900000000, -0.0003367800000000, -0.0000856300000000 ] - [ 0.0003248400000000, 0.0000235300000000, 0.0000738700000000 ] - [ -0.0003872300000000, -0.0000216800000000, 0.0000888600000000 ] - [ 0.0001340500000000, -0.0000246900000000, -0.0013221700000000 ] - [ 0.0001409300000000, -0.0000247000000000, 0.0015048400000000 ] - [ -0.0012649100000000, -0.0002332300000000, -0.0014233000000000 ] - [ -0.0012622000000000, -0.0002496000000000, 0.0012489900000000 ] - [ 0.1748757200000000, 0.1009589300000000, 0.0724227600000000 ] - [ -0.0029579400000000, -0.0015026500000000, -0.0003367200000000 ] - [ 0.0003423700000000, 0.0000972600000000, -0.0001757000000000 ] - [ -0.0000989300000000, 0.0002996400000000, -0.0001401100000000 ] - [ 0.0000929100000000, -0.0002980800000000, -0.0001478900000000 ] - [ -0.0003384100000000, -0.0001002700000000, -0.0001723100000000 ] - [ 0.1686002100000000, 0.0935594700000000, -0.0660104500000000 ] - [ -0.0032058300000000, -0.0011024100000000, 0.0006428100000000 ] - [ 0.0001710300000000, 0.0003840800000000, 0.0003218400000000 ] - [ -0.0004334800000000, 0.0000400500000000, -0.0005899700000000 ] - [ -0.0009132000000000, 0.0013214800000000, 0.0010939700000000 ] - [ -0.0037186900000000, 0.0000242700000000, 0.0007229000000000 ] - [ -0.0007192600000000, 0.0016671000000000, -0.0008073700000000 ] - [ -0.0034969700000000, 0.0004072000000000, -0.0004133500000000 ] - [ 0.0004074300000000, -0.0000150400000000, -0.0006343000000000 ] - [ -0.0001912400000000, -0.0003580100000000, 0.0002782600000000 ] - [ -0.0000009900000000, 0.0000009500000000, 0.0001306000000000 ] - [ -0.0000004900000000, 0.0000009300000000, -0.0002848900000000 ] - [ -0.0004032700000000, 0.0004309100000000, 0.0015271900000000 ] - [ -0.0003908900000000, 0.0004179800000000, -0.0013503300000000 ] - [ 0.0003002800000000, 0.0005452300000000, 0.0000916600000000 ] - [ -0.0004431800000000, -0.0002207400000000, 0.0000774200000000 ] - [ 0.0001179300000000, -0.0000008300000000, -0.0000753900000000 ] - [ -0.0001190800000000, 0.0000015900000000, -0.0000797700000000 ] - [ 0.0001832700000000, -0.0001763800000000, 0.0002258100000000 ] - [ 0.0000606800000000, -0.0002199900000000, 0.0000960900000000 ] - [ -0.0009839600000000, 0.0013406600000000, -0.0000810300000000 ] - [ -0.0006223800000000, 0.0005937500000000, -0.0008415700000000 ] - [ -0.0011646900000000, 0.0009186800000000, -0.0001575000000000 ] - [ -0.0008869900000000, 0.0002095700000000, 0.0005133700000000 ] - [ -0.0000607500000000, 0.0002199800000000, 0.0000957400000000 ] - [ -0.0001846800000000, 0.0001755000000000, 0.0002260100000000 ] - [ 0.0020825000000000, 0.0002039300000000, 0.0000141400000000 ] - [ -0.0012181000000000, -0.0002843800000000, -0.0003053300000000 ] - [ -0.0000324900000000, -0.0002420500000000, 0.0001531500000000 ] - [ -0.0002106100000000, -0.0001554900000000, 0.0001683900000000 ] - [ 0.0002135400000000, 0.0001523900000000, 0.0001687100000000 ] - [ 0.0000320600000000, 0.0002421300000000, 0.0001519700000000 ] - [ 0.0023272700000000, -0.0002029600000000, -0.0002944600000000 ] - [ -0.0009743200000000, -0.0006786600000000, -0.0000186300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016428000000000, 0.0003804300000000, 0.0142063500000000 ] - [ 0.0008551100000000, -0.0003010700000000, -0.0003713900000000 ] - [ -0.0000294400000000, 0.0001010500000000, -0.0000135500000000 ] - [ 0.0000288400000000, 0.0001022700000000, 0.0000088700000000 ] - [ -0.0000467900000000, 0.0001027100000000, -0.0000708100000000 ] - [ 0.0000460400000000, 0.0001016400000000, 0.0000709700000000 ] - [ -0.0017746800000000, 0.0012115300000000, -0.0011999900000000 ] - [ 0.0007596600000000, 0.0000325600000000, -0.0005094400000000 ] - [ -0.0000296500000000, -0.0001032600000000, 0.0000120000000000 ] - [ 0.0000283500000000, -0.0001026200000000, -0.0000104700000000 ] - [ 0.0015803600000000, 0.0005477700000000, -0.0142562900000000 ] - [ 0.0008458100000000, -0.0000899100000000, 0.0003791000000000 ] - [ -0.0017480100000000, 0.0014037200000000, 0.0012423200000000 ] - [ 0.0007610400000000, 0.0002344600000000, 0.0005245700000000 ] - [ -0.0000468500000000, -0.0001016800000000, 0.0000700200000000 ] - [ 0.0000462200000000, -0.0001030800000000, -0.0000717800000000 ] - [ 0.0000091600000000, -0.0000415400000000, 0.0005145500000000 ] - [ 0.0000093200000000, -0.0000409200000000, -0.0004537800000000 ] - [ 0.0016600400000000, -0.0021528700000000, 0.0022078700000000 ] - [ 0.0016470100000000, -0.0021641700000000, -0.0022870800000000 ] - [ -0.0025898600000000, 0.0155219800000000, -0.0001321000000000 ] - [ 0.0012026900000000, -0.0000151100000000, -0.0000363300000000 ] - [ -0.0004819000000000, 0.0003265500000000, 0.0000336200000000 ] - [ 0.0004242300000000, -0.0000031500000000, 0.0000328800000000 ] - [ -0.0007480900000000, -0.0001045200000000, 0.0000322000000000 ] - [ 0.0005679500000000, 0.0000458200000000, 0.0000348600000000 ] - [ -0.0001046000000000, 0.0000062900000000, -0.0000356400000000 ] - [ 0.0001038100000000, -0.0000036100000000, -0.0000350600000000 ] - [ -0.0000017300000000, 0.0000017200000000, -0.0002315600000000 ] - [ -0.0000020000000000, 0.0000016500000000, 0.0001599200000000 ] - [ 0.0000265900000000, 0.0000681400000000, -0.0001912700000000 ] - [ 0.0000245600000000, 0.0000668700000000, 0.0002598900000000 ] - [ -0.1965340700000000, -0.4024968000000000, -0.0060670300000000 ] - [ 0.0029908800000000, 0.0024922400000000, 0.0000709200000000 ] - [ -0.0001917700000000, 0.0002028800000000, -0.0000797500000000 ] - [ 0.0001920200000000, -0.0001352700000000, -0.0000767600000000 ] - [ 0.0000118700000000, -0.0000036000000000, 0.0008697600000000 ] - [ 0.0000102600000000, -0.0000051900000000, -0.0010119800000000 ] - [ 0.0003137000000000, 0.0039310100000000, -0.0015590900000000 ] - [ 0.0004177900000000, 0.0038615600000000, 0.0016446100000000 ] - [ 0.0000007000000000, 0.0000008400000000, -0.0001075500000000 ] - [ 0.0000006300000000, 0.0000007800000000, 0.0002476700000000 ] - [ 0.0015119000000000, -0.0014367300000000, -0.0013708700000000 ] - [ 0.0014783300000000, -0.0014020500000000, 0.0012264000000000 ] - [ -0.0012509700000000, -0.0007624600000000, -0.0000718000000000 ] - [ 0.0010360600000000, 0.0007397700000000, -0.0000690100000000 ] - [ -0.0001013500000000, 0.0000842300000000, 0.0000695700000000 ] - [ 0.0000986500000000, -0.0000818500000000, 0.0000709900000000 ] - [ -0.0016032300000000, 0.0739145100000000, 0.0009166500000000 ] - [ -0.0015576100000000, -0.0003550900000000, -0.0000813000000000 ] - [ 0.0003188400000000, 0.0002807100000000, 0.0000935300000000 ] - [ -0.0002476600000000, -0.0000085600000000, 0.0000863000000000 ] - [ 0.0000038400000000, -0.0000506800000000, -0.0010356600000000 ] - [ 0.0000094400000000, -0.0000510700000000, 0.0011967100000000 ] - [ -0.0003806600000000, -0.0008774500000000, 0.0000435800000000 ] - [ -0.0004103600000000, -0.0008824300000000, -0.0002033900000000 ] - [ 0.0999785400000000, 0.1591018000000000, 0.0624210400000000 ] - [ -0.0021345500000000, -0.0011321100000000, -0.0003196100000000 ] - [ 0.0002554400000000, 0.0001098000000000, -0.0001400800000000 ] - [ -0.0000357200000000, 0.0002706000000000, -0.0001456900000000 ] - [ 0.0000131300000000, -0.0002910500000000, -0.0001717700000000 ] - [ -0.0002769500000000, -0.0001289000000000, -0.0001686800000000 ] - [ 0.0927577000000000, 0.1552356300000000, -0.0569022700000000 ] - [ -0.0023777400000000, -0.0007407600000000, 0.0006341600000000 ] - [ 0.0001226700000000, 0.0003431700000000, 0.0002030200000000 ] - [ -0.0003686200000000, 0.0000537700000000, -0.0005227200000000 ] - [ 0.0017260300000000, -0.0008719500000000, 0.0002667600000000 ] - [ -0.0011059900000000, -0.0029104500000000, 0.0001529800000000 ] - [ 0.0020500600000000, -0.0004989400000000, 0.0000565100000000 ] - [ -0.0008922400000000, -0.0024512900000000, 0.0001462800000000 ] - [ 0.0003647600000000, -0.0000510300000000, -0.0005217100000000 ] - [ -0.0001242700000000, -0.0003408000000000, 0.0002045400000000 ] - [ -0.0000003600000000, 0.0000007700000000, 0.0001043300000000 ] - [ -0.0000009000000000, 0.0000006600000000, -0.0002622500000000 ] - [ -0.0004151000000000, 0.0003791400000000, 0.0012757100000000 ] - [ -0.0004047300000000, 0.0003693800000000, -0.0011004100000000 ] - [ 0.0002599700000000, 0.0003957000000000, 0.0000834000000000 ] - [ -0.0003545400000000, -0.0001579000000000, 0.0000793800000000 ] - [ 0.0001019800000000, 0.0000004300000000, -0.0000777700000000 ] - [ -0.0001032800000000, 0.0000003200000000, -0.0000806900000000 ] - [ 0.0001763400000000, -0.0001785700000000, 0.0002184000000000 ] - [ 0.0000677000000000, -0.0002183900000000, 0.0001013800000000 ] - [ -0.0000157200000000, 0.0007927200000000, 0.0000331100000000 ] - [ -0.0005416300000000, 0.0006613900000000, -0.0008377000000000 ] - [ -0.0002290300000000, 0.0003774500000000, -0.0002701400000000 ] - [ -0.0007979300000000, 0.0002782500000000, 0.0005151700000000 ] - [ -0.0000682700000000, 0.0002174700000000, 0.0001012100000000 ] - [ -0.0001763600000000, 0.0001778900000000, 0.0002184700000000 ] - [ 0.0016547400000000, 0.0002156800000000, 0.0001223000000000 ] - [ -0.0010179600000000, -0.0001567300000000, -0.0002640300000000 ] - [ -0.0000464800000000, -0.0002345200000000, 0.0001526800000000 ] - [ -0.0001965000000000, -0.0001622300000000, 0.0001664700000000 ] - [ 0.0001986500000000, 0.0001602900000000, 0.0001670400000000 ] - [ 0.0000463800000000, 0.0002352500000000, 0.0001524700000000 ] - [ 0.0019007400000000, -0.0001888300000000, -0.0004204300000000 ] - [ -0.0007732000000000, -0.0005520800000000, -0.0000567800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0081505500000000, 0.0058890500000000, 0.0143085900000000 ] - [ -0.0007336900000000, 0.0000001200000000, -0.0006280500000000 ] - [ -0.0004533200000000, 0.0001170400000000, 0.0016371200000000 ] - [ -0.0000375300000000, 0.0000996400000000, 0.0008274100000000 ] - [ 0.0001815300000000, 0.0001066200000000, 0.0014641600000000 ] - [ 0.0003449800000000, 0.0000929400000000, 0.0010737600000000 ] - [ 0.0016707400000000, -0.0009457000000000, 0.0015391300000000 ] - [ -0.0004412000000000, -0.0001209400000000, -0.0004133700000000 ] - [ 0.0004533200000000, -0.0001170400000000, 0.0016371200000000 ] - [ 0.0000375300000000, -0.0000996400000000, 0.0008274100000000 ] - [ -0.0081505500000000, -0.0058890500000000, 0.0143085900000000 ] - [ 0.0007336900000000, -0.0000001200000000, -0.0006280500000000 ] - [ -0.0016707400000000, 0.0009457000000000, 0.0015391300000000 ] - [ 0.0004412000000000, 0.0001209400000000, -0.0004133700000000 ] - [ -0.0001815300000000, -0.0001066200000000, 0.0014641600000000 ] - [ -0.0003449800000000, -0.0000929400000000, 0.0010737600000000 ] - [ 0.0019864800000000, -0.0000035700000000, -0.0000547700000000 ] - [ -0.0019864800000000, 0.0000035700000000, -0.0000547700000000 ] - [ 0.0093768800000000, 0.0010440300000000, -0.0062819400000000 ] - [ -0.0093768800000000, -0.0010440300000000, -0.0062819400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0101856500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021385600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0105165400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009879100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020225100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015255900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017872300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015193800000000 ] - [ 0.0000027000000000, -0.0000038900000000, 0.0016634700000000 ] - [ -0.0000027000000000, 0.0000038900000000, 0.0016634700000000 ] - [ -0.0003359200000000, -0.0000198300000000, 0.0017324200000000 ] - [ 0.0003359200000000, 0.0000198300000000, 0.0017324200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.6918077100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062461000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071474400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010370200000000 ] - [ 0.0011280600000000, 0.0009362700000000, 0.0032203800000000 ] - [ -0.0011280600000000, -0.0009362700000000, 0.0032203800000000 ] - [ -0.0026969600000000, -0.0015936300000000, -0.0133832400000000 ] - [ 0.0026969600000000, 0.0015936300000000, -0.0133832400000000 ] - [ 0.0001992100000000, 0.0001762700000000, 0.0033578900000000 ] - [ -0.0001992100000000, -0.0001762700000000, 0.0033578900000000 ] - [ -0.0013280700000000, 0.0012881000000000, 0.0037464500000000 ] - [ 0.0013280700000000, -0.0012881000000000, 0.0037464500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038805100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025113700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035714900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031427000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3740375700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051657000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063261600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011970900000000 ] - [ -0.0022518800000000, 0.0001978600000000, -0.0027461800000000 ] - [ 0.0022518800000000, -0.0001978600000000, -0.0027461800000000 ] - [ -0.0017065600000000, 0.0002737900000000, 0.0099571500000000 ] - [ 0.0017065600000000, -0.0002737900000000, 0.0099571500000000 ] - [ 0.0721115700000000, 0.0627959600000000, 0.1451848800000000 ] - [ 0.0011280000000000, 0.0010156100000000, 0.0031179100000000 ] - [ 0.0019990400000000, -0.0005109400000000, -0.0031171000000000 ] - [ -0.0002200400000000, 0.0003218900000000, -0.0000221300000000 ] - [ -0.0019990400000000, 0.0005109400000000, -0.0031171000000000 ] - [ 0.0002200400000000, -0.0003218900000000, -0.0000221300000000 ] - [ -0.0721115700000000, -0.0627959600000000, 0.1451848800000000 ] - [ -0.0011280000000000, -0.0010156100000000, 0.0031179100000000 ] - [ 0.0004947800000000, -0.0000452900000000, -0.0016247300000000 ] - [ -0.0015712200000000, -0.0009691200000000, -0.0017651300000000 ] - [ -0.0039893000000000, 0.0012312600000000, 0.0072868500000000 ] - [ 0.0000663600000000, 0.0018495600000000, 0.0043158500000000 ] - [ 0.0039893000000000, -0.0012312600000000, 0.0072868500000000 ] - [ -0.0000663600000000, -0.0018495600000000, 0.0043158500000000 ] - [ -0.0004947800000000, 0.0000452900000000, -0.0016247300000000 ] - [ 0.0015712200000000, 0.0009691200000000, -0.0017651300000000 ] - [ -0.0000147400000000, -0.0000522000000000, -0.0032646700000000 ] - [ 0.0000147400000000, 0.0000522000000000, -0.0032646700000000 ] - [ 0.0002549900000000, -0.0002427500000000, -0.0031457700000000 ] - [ -0.0002549900000000, 0.0002427500000000, -0.0031457700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037356200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023954600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034789800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030540000000000 ] - [ -0.0006342400000000, -0.0007987000000000, -0.0013766500000000 ] - [ -0.0003845600000000, -0.0006592800000000, -0.0013356400000000 ] - [ 0.0015506500000000, -0.0002064100000000, -0.0012694000000000 ] - [ -0.0002499600000000, 0.0002585900000000, -0.0014381200000000 ] - [ -0.0015506500000000, 0.0002064100000000, -0.0012694000000000 ] - [ 0.0002499600000000, -0.0002585900000000, -0.0014381200000000 ] - [ 0.0006342400000000, 0.0007987000000000, -0.0013766500000000 ] - [ 0.0003845600000000, 0.0006592800000000, -0.0013356400000000 ] - [ -0.0006602500000000, -0.0006184700000000, -0.0019947000000000 ] - [ -0.0007291100000000, -0.0002137600000000, -0.0011859100000000 ] - [ 0.0005415200000000, -0.0007634600000000, -0.0014752400000000 ] - [ 0.0004832000000000, -0.0007001000000000, -0.0012266600000000 ] - [ -0.0005415200000000, 0.0007634600000000, -0.0014752400000000 ] - [ -0.0004832000000000, 0.0007001000000000, -0.0012266600000000 ] - [ 0.0006602500000000, 0.0006184700000000, -0.0019947000000000 ] - [ 0.0007291100000000, 0.0002137600000000, -0.0011859100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0079712600000000, -0.0060319700000000, -0.0141319900000000 ] - [ 0.0007445100000000, -0.0002073100000000, 0.0006343200000000 ] - [ 0.0004576200000000, 0.0000870800000000, -0.0016529900000000 ] - [ 0.0000384600000000, 0.0001047800000000, -0.0008355600000000 ] - [ -0.0001835500000000, 0.0000977700000000, -0.0014784200000000 ] - [ -0.0003483700000000, 0.0001115600000000, -0.0010844500000000 ] - [ -0.0016902200000000, 0.0007424100000000, -0.0015431500000000 ] - [ 0.0004443000000000, -0.0000818900000000, 0.0004203800000000 ] - [ -0.0004576200000000, -0.0000870800000000, -0.0016529900000000 ] - [ -0.0000384600000000, -0.0001047800000000, -0.0008355600000000 ] - [ 0.0079712600000000, 0.0060319700000000, -0.0141319900000000 ] - [ -0.0007445100000000, 0.0002073100000000, 0.0006343200000000 ] - [ 0.0016902200000000, -0.0007424100000000, -0.0015431500000000 ] - [ -0.0004443000000000, 0.0000818900000000, 0.0004203800000000 ] - [ 0.0001835500000000, -0.0000977700000000, -0.0014784200000000 ] - [ 0.0003483700000000, -0.0001115600000000, -0.0010844500000000 ] - [ -0.0020043300000000, 0.0000023600000000, 0.0001244200000000 ] - [ 0.0020043300000000, -0.0000023600000000, 0.0001244200000000 ] - [ -0.0094808400000000, -0.0010315600000000, 0.0062868000000000 ] - [ 0.0094808400000000, 0.0010315600000000, 0.0062868000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0102545200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020905200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0105973000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010663200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019725100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014702200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018732600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016031000000000 ] - [ -0.0000027600000000, 0.0000040200000000, -0.0017488400000000 ] - [ 0.0000027600000000, -0.0000040200000000, -0.0017488400000000 ] - [ 0.0003386700000000, 0.0000204200000000, -0.0016787900000000 ] - [ -0.0003386700000000, -0.0000204200000000, -0.0016787900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.7221316000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0064498200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0073635000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009039600000000 ] - [ -0.0011375400000000, -0.0009456400000000, -0.0033990300000000 ] - [ 0.0011375400000000, 0.0009456400000000, -0.0033990300000000 ] - [ 0.0027168400000000, 0.0016089800000000, 0.0136664800000000 ] - [ -0.0027168400000000, -0.0016089800000000, 0.0136664800000000 ] - [ -0.0002010200000000, -0.0001779300000000, -0.0032490900000000 ] - [ 0.0002010200000000, 0.0001779300000000, -0.0032490900000000 ] - [ 0.0013507100000000, -0.0013096500000000, -0.0039237300000000 ] - [ -0.0013507100000000, 0.0013096500000000, -0.0039237300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040592600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026758700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034648300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030311100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4079534900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053757300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0065569900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010456100000000 ] - [ 0.0022748500000000, -0.0002015600000000, 0.0029422900000000 ] - [ -0.0022748500000000, 0.0002015600000000, 0.0029422900000000 ] - [ 0.0017290900000000, -0.0002715600000000, -0.0102255900000000 ] - [ -0.0017290900000000, 0.0002715600000000, -0.0102255900000000 ] - [ -0.0679223100000000, -0.0594440600000000, -0.1433682900000000 ] - [ -0.0008908400000000, -0.0014194100000000, -0.0028270900000000 ] - [ -0.0017680800000000, 0.0009088800000000, 0.0028245700000000 ] - [ 0.0004706000000000, 0.0000699700000000, -0.0003006600000000 ] - [ 0.0017680800000000, -0.0009088800000000, 0.0028245700000000 ] - [ -0.0004706000000000, -0.0000699700000000, -0.0003006600000000 ] - [ 0.0679223100000000, 0.0594440600000000, -0.1433682900000000 ] - [ 0.0008908400000000, 0.0014194100000000, -0.0028270900000000 ] - [ -0.0007496700000000, 0.0004393300000000, 0.0013176100000000 ] - [ 0.0013380700000000, 0.0013743600000000, 0.0014608200000000 ] - [ 0.0037846400000000, -0.0016342900000000, -0.0070360200000000 ] - [ -0.0003242100000000, -0.0022644800000000, -0.0040394800000000 ] - [ -0.0037846400000000, 0.0016342900000000, -0.0070360200000000 ] - [ 0.0003242100000000, 0.0022644800000000, -0.0040394800000000 ] - [ 0.0007496700000000, -0.0004393300000000, 0.0013176100000000 ] - [ -0.0013380700000000, -0.0013743600000000, 0.0014608200000000 ] - [ 0.0000156900000000, 0.0000527600000000, 0.0031356800000000 ] - [ -0.0000156900000000, -0.0000527600000000, 0.0031356800000000 ] - [ -0.0002604200000000, 0.0002480200000000, 0.0033432900000000 ] - [ 0.0002604200000000, -0.0002480200000000, 0.0033432900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039307000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025780900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033532500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029218700000000 ] - [ 0.0008907700000000, 0.0004127800000000, 0.0017149400000000 ] - [ 0.0006382000000000, 0.0002721300000000, 0.0016738900000000 ] - [ -0.0013320500000000, 0.0006112000000000, 0.0010193800000000 ] - [ 0.0005030400000000, 0.0001303600000000, 0.0011305700000000 ] - [ 0.0013320500000000, -0.0006112000000000, 0.0010193800000000 ] - [ -0.0005030400000000, -0.0001303600000000, 0.0011305700000000 ] - [ -0.0008907700000000, -0.0004127800000000, 0.0017149400000000 ] - [ -0.0006382000000000, -0.0002721300000000, 0.0016738900000000 ] - [ 0.0004171600000000, 0.0010190600000000, 0.0016998800000000 ] - [ 0.0004870400000000, 0.0006107000000000, 0.0008735200000000 ] - [ -0.0007975300000000, 0.0003781400000000, 0.0018146900000000 ] - [ -0.0007373100000000, 0.0003123600000000, 0.0015637000000000 ] - [ 0.0007975300000000, -0.0003781400000000, 0.0018146900000000 ] - [ 0.0007373100000000, -0.0003123600000000, 0.0015637000000000 ] - [ -0.0004171600000000, -0.0010190600000000, 0.0016998800000000 ] - [ -0.0004870400000000, -0.0006107000000000, 0.0008735200000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0019223100000000, 0.0014936400000000, -0.0026770300000000 ] - [ -0.0002673100000000, -0.0000836800000000, 0.0002744400000000 ] - [ 0.0000453900000000, 0.0001031000000000, 0.0000568600000000 ] - [ -0.0000436200000000, 0.0001020300000000, -0.0000509100000000 ] - [ 0.0000917500000000, 0.0001020400000000, 0.0001706800000000 ] - [ -0.0000959000000000, 0.0001087900000000, -0.0001717400000000 ] - [ 0.0006988300000000, -0.0004141200000000, -0.0005081500000000 ] - [ -0.0003766900000000, -0.0001251400000000, 0.0005024200000000 ] - [ 0.0000464800000000, -0.0001007700000000, -0.0000525500000000 ] - [ -0.0000432500000000, -0.0001019800000000, 0.0000542000000000 ] - [ -0.0019149900000000, 0.0016930500000000, 0.0027359700000000 ] - [ -0.0002635000000000, 0.0001199300000000, -0.0002791400000000 ] - [ 0.0006987100000000, -0.0002098000000000, 0.0005065200000000 ] - [ -0.0003757400000000, 0.0000790200000000, -0.0005061000000000 ] - [ 0.0000911300000000, -0.0001018200000000, -0.0001663300000000 ] - [ -0.0000970400000000, -0.0000951900000000, 0.0001755600000000 ] - [ -0.0002244400000000, 0.0000217100000000, -0.0007572900000000 ] - [ -0.0002274500000000, 0.0000230500000000, 0.0008273600000000 ] - [ 0.0020062900000000, 0.0002248900000000, -0.0008000300000000 ] - [ 0.0023521200000000, 0.0002154500000000, 0.0007425200000000 ] - [ 0.0038167800000000, 0.0001078500000000, -0.0000525300000000 ] - [ -0.0012496400000000, -0.0000117700000000, -0.0000380500000000 ] - [ 0.0015388100000000, -0.0002506400000000, 0.0000411300000000 ] - [ -0.0007289800000000, 0.0000148500000000, 0.0000352700000000 ] - [ 0.0002208900000000, 0.0000211100000000, 0.0000375300000000 ] - [ -0.0001795200000000, -0.0000069400000000, 0.0000371200000000 ] - [ 0.0000524800000000, -0.0000010700000000, -0.0000319900000000 ] - [ -0.0000511500000000, 0.0000005500000000, -0.0000323700000000 ] - [ 0.0000010000000000, -0.0000006700000000, 0.0000163000000000 ] - [ 0.0000011600000000, -0.0000007300000000, -0.0000807300000000 ] - [ -0.0000013800000000, -0.0000152300000000, 0.0001064500000000 ] - [ -0.0000001900000000, -0.0000154200000000, -0.0000317600000000 ] - [ 0.0757810900000000, -0.0016033500000000, -0.0010404100000000 ] - [ -0.0022662100000000, -0.0015591700000000, 0.0000504800000000 ] - [ 0.0003268400000000, -0.0003200800000000, -0.0000654000000000 ] - [ -0.0003888800000000, 0.0002491200000000, -0.0000712600000000 ] - [ 0.0001390200000000, 0.0000073100000000, -0.0023324300000000 ] - [ 0.0001363200000000, 0.0000058300000000, 0.0021995800000000 ] - [ -0.0012690400000000, 0.0003932400000000, 0.0017685400000000 ] - [ -0.0012564000000000, 0.0003966800000000, -0.0016730300000000 ] - [ 0.0000000500000000, -0.0000001300000000, 0.0000913500000000 ] - [ -0.0000003200000000, -0.0000004900000000, 0.0000625400000000 ] - [ -0.0003989300000000, 0.0004105100000000, 0.0001924900000000 ] - [ -0.0003940200000000, 0.0004086200000000, -0.0003242900000000 ] - [ 0.0003005700000000, 0.0002599200000000, -0.0000657800000000 ] - [ -0.0004434000000000, -0.0003548800000000, -0.0000677700000000 ] - [ 0.0001187100000000, -0.0001025000000000, 0.0000771700000000 ] - [ -0.0001199900000000, 0.0001042000000000, 0.0000775000000000 ] - [ -0.0826024000000000, -0.0332288800000000, 0.0009418200000000 ] - [ 0.0021875000000000, -0.0000259100000000, -0.0000657100000000 ] - [ -0.0007641100000000, -0.0001927300000000, 0.0000754600000000 ] - [ 0.0004028400000000, 0.0000086700000000, 0.0000801100000000 ] - [ 0.0003627900000000, -0.0000619000000000, 0.0024969500000000 ] - [ 0.0003656100000000, -0.0000606700000000, -0.0023483600000000 ] - [ 0.0007177300000000, -0.0000438700000000, -0.0014349700000000 ] - [ 0.0007167500000000, -0.0000469400000000, 0.0013090400000000 ] - [ -0.0011501200000000, 0.0165467000000000, 0.0485744000000000 ] - [ 0.0017214900000000, 0.0004170000000000, 0.0001731300000000 ] - [ -0.0001769700000000, 0.0003690600000000, -0.0001318600000000 ] - [ 0.0004261900000000, 0.0000647500000000, -0.0001768500000000 ] - [ -0.0004254200000000, -0.0000261000000000, -0.0001922700000000 ] - [ 0.0001832100000000, -0.0003328400000000, -0.0001431900000000 ] - [ -0.0010396800000000, 0.0168700600000000, -0.0482641300000000 ] - [ 0.0014718100000000, 0.0008030200000000, 0.0001657300000000 ] - [ -0.0006685100000000, -0.0001341700000000, -0.0009362500000000 ] - [ 0.0004182500000000, 0.0005821000000000, 0.0007087300000000 ] - [ -0.0003127500000000, -0.0006927500000000, 0.0014664200000000 ] - [ 0.0013475100000000, -0.0003902700000000, -0.0008481600000000 ] - [ -0.0000542700000000, -0.0002949700000000, -0.0011179700000000 ] - [ 0.0015908300000000, 0.0000010400000000, 0.0011844400000000 ] - [ -0.0004243000000000, -0.0005276400000000, 0.0006121000000000 ] - [ 0.0006651100000000, 0.0001882300000000, -0.0010322400000000 ] - [ 0.0000008800000000, -0.0000004400000000, -0.0001028000000000 ] - [ 0.0000002400000000, -0.0000004400000000, -0.0000670700000000 ] - [ 0.0001177300000000, -0.0001213000000000, -0.0003156800000000 ] - [ 0.0001164000000000, -0.0001218900000000, 0.0004697400000000 ] - [ -0.0000239700000000, -0.0001318400000000, 0.0000749300000000 ] - [ 0.0001392700000000, 0.0000795800000000, 0.0000769900000000 ] - [ -0.0000548900000000, 0.0000181200000000, -0.0000845700000000 ] - [ 0.0000555100000000, -0.0000186500000000, -0.0000862300000000 ] - [ 0.0001050100000000, -0.0001967800000000, 0.0001726600000000 ] - [ 0.0001357500000000, -0.0002013900000000, 0.0001412200000000 ] - [ 0.0005637800000000, -0.0003007900000000, -0.0002181300000000 ] - [ 0.0002918000000000, 0.0001042700000000, -0.0000006300000000 ] - [ 0.0003247600000000, -0.0006940000000000, -0.0000911900000000 ] - [ 0.0000498200000000, -0.0002928000000000, -0.0003232700000000 ] - [ -0.0001368100000000, 0.0002015900000000, 0.0001406700000000 ] - [ -0.0001060000000000, 0.0001967200000000, 0.0001725500000000 ] - [ -0.0006634800000000, 0.0002890700000000, -0.0001194700000000 ] - [ 0.0002129600000000, 0.0003574300000000, -0.0001151600000000 ] - [ -0.0002005800000000, -0.0001550000000000, 0.0001677900000000 ] - [ -0.0000382200000000, -0.0002461500000000, 0.0001449200000000 ] - [ 0.0000417600000000, 0.0002422700000000, 0.0001450800000000 ] - [ 0.0002021800000000, 0.0001536600000000, 0.0001681300000000 ] - [ -0.0004160300000000, -0.0001054600000000, -0.0002031200000000 ] - [ 0.0004589500000000, -0.0000377200000000, -0.0002066700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001144000000000, -0.0005535500000000, -0.0031149100000000 ] - [ -0.0001903400000000, -0.0000665800000000, 0.0000338700000000 ] - [ -0.0000054000000000, 0.0001011400000000, -0.0000116100000000 ] - [ 0.0000015800000000, 0.0001022000000000, 0.0000092700000000 ] - [ -0.0000073100000000, 0.0001013200000000, -0.0000106500000000 ] - [ 0.0000088100000000, 0.0000992100000000, 0.0000192700000000 ] - [ 0.0001401900000000, -0.0002368300000000, 0.0002224600000000 ] - [ -0.0001402600000000, -0.0001326400000000, 0.0000001300000000 ] - [ -0.0000035100000000, -0.0001026300000000, 0.0000172100000000 ] - [ 0.0000016400000000, -0.0001017300000000, -0.0000063000000000 ] - [ -0.0001319000000000, -0.0003302000000000, 0.0031590900000000 ] - [ -0.0001897600000000, 0.0001373200000000, -0.0000350900000000 ] - [ 0.0001345500000000, -0.0000354100000000, -0.0002256600000000 ] - [ -0.0001397000000000, 0.0000708400000000, -0.0000025900000000 ] - [ -0.0000077900000000, -0.0001025100000000, 0.0000151200000000 ] - [ 0.0000079000000000, -0.0001046700000000, -0.0000158200000000 ] - [ 0.0000132300000000, -0.0002719200000000, 0.0000290300000000 ] - [ 0.0000047500000000, -0.0002705400000000, 0.0000424500000000 ] - [ -0.0000330800000000, 0.0012851700000000, -0.0005235100000000 ] - [ -0.0000535800000000, 0.0012758300000000, 0.0004298200000000 ] - [ 0.0002036100000000, -0.0007171400000000, -0.0000358000000000 ] - [ -0.0000859900000000, 0.0000058900000000, -0.0000379900000000 ] - [ -0.0003074800000000, 0.0009187600000000, 0.0000465800000000 ] - [ 0.0000395100000000, 0.0000032200000000, 0.0000327100000000 ] - [ 0.0001784800000000, 0.0000133400000000, 0.0000377800000000 ] - [ -0.0001311500000000, -0.0000110200000000, 0.0000372600000000 ] - [ 0.0000197700000000, -0.0000015700000000, -0.0000317900000000 ] - [ -0.0000201000000000, 0.0000009800000000, -0.0000322600000000 ] - [ 0.0000005600000000, -0.0000004600000000, 0.0000175700000000 ] - [ 0.0000006100000000, -0.0000005300000000, -0.0000818400000000 ] - [ -0.0000136700000000, -0.0000151800000000, 0.0000983500000000 ] - [ -0.0000123900000000, -0.0000154600000000, -0.0000233000000000 ] - [ -0.0033022000000000, 0.0739165300000000, -0.0010462500000000 ] - [ -0.0003372000000000, -0.0003555500000000, 0.0000635300000000 ] - [ -0.0000231200000000, 0.0002802800000000, -0.0000562300000000 ] - [ 0.0000214700000000, -0.0000084900000000, -0.0000733200000000 ] - [ -0.0000225800000000, -0.0000495800000000, 0.0001314200000000 ] - [ -0.0000265300000000, -0.0000521500000000, -0.0002677800000000 ] - [ 0.0002448400000000, -0.0008868300000000, 0.0003184600000000 ] - [ 0.0002387400000000, -0.0008739800000000, -0.0002273700000000 ] - [ 0.0000016000000000, 0.0000010700000000, 0.0001289500000000 ] - [ 0.0000005400000000, 0.0000002700000000, 0.0000253900000000 ] - [ -0.0004252600000000, 0.0003738100000000, 0.0001797500000000 ] - [ -0.0004225700000000, 0.0003735600000000, -0.0003123700000000 ] - [ 0.0005449700000000, 0.0003953200000000, -0.0000643700000000 ] - [ -0.0002203200000000, -0.0001576000000000, -0.0000672100000000 ] - [ 0.0000008500000000, 0.0000002600000000, 0.0000773600000000 ] - [ -0.0000023200000000, 0.0000008200000000, 0.0000774700000000 ] - [ -0.0332298400000000, -0.0680136800000000, 0.0010344900000000 ] - [ -0.0000257700000000, 0.0001239300000000, -0.0000731600000000 ] - [ 0.0001925300000000, 0.0008610300000000, 0.0000641700000000 ] - [ -0.0000081900000000, 0.0000053900000000, 0.0000827300000000 ] - [ -0.0000643700000000, -0.0001989400000000, -0.0001311600000000 ] - [ -0.0000576800000000, -0.0001979500000000, 0.0002873900000000 ] - [ 0.0000363000000000, 0.0007665500000000, 0.0001013400000000 ] - [ 0.0000542100000000, 0.0007653900000000, -0.0002247200000000 ] - [ 0.0191930600000000, -0.0052535100000000, 0.0454227500000000 ] - [ 0.0004222600000000, -0.0000676800000000, 0.0002643000000000 ] - [ 0.0000721600000000, 0.0001787100000000, -0.0000707100000000 ] - [ 0.0001066200000000, 0.0002044100000000, -0.0001553500000000 ] - [ -0.0001804000000000, -0.0002121900000000, -0.0002597100000000 ] - [ -0.0001353700000000, -0.0001931700000000, -0.0001626000000000 ] - [ 0.0189278600000000, -0.0045016300000000, -0.0451774600000000 ] - [ 0.0001734600000000, 0.0003252300000000, 0.0000614900000000 ] - [ -0.0000758000000000, 0.0002131700000000, -0.0001146900000000 ] - [ -0.0001845500000000, 0.0001587600000000, -0.0002781500000000 ] - [ -0.0004640100000000, 0.0004472000000000, -0.0008316600000000 ] - [ -0.0002063200000000, 0.0003157600000000, 0.0003880400000000 ] - [ -0.0002208600000000, 0.0008458400000000, 0.0011883300000000 ] - [ 0.0000444700000000, 0.0006963500000000, -0.0000513900000000 ] - [ 0.0001661300000000, -0.0001816600000000, -0.0002070400000000 ] - [ 0.0000631600000000, -0.0002348600000000, -0.0000435100000000 ] - [ -0.0000003600000000, -0.0000002900000000, -0.0001383300000000 ] - [ -0.0000009000000000, -0.0000001900000000, -0.0000326500000000 ] - [ 0.0001221900000000, -0.0001125100000000, -0.0001850700000000 ] - [ 0.0001212500000000, -0.0001135100000000, 0.0003398800000000 ] - [ -0.0001312500000000, -0.0001554500000000, 0.0000746000000000 ] - [ 0.0000794900000000, 0.0000315800000000, 0.0000770700000000 ] - [ -0.0000179700000000, -0.0000056600000000, -0.0000853300000000 ] - [ 0.0000182400000000, 0.0000045100000000, -0.0000866400000000 ] - [ 0.0001092200000000, -0.0002055700000000, 0.0001345700000000 ] - [ 0.0001330100000000, -0.0001940100000000, 0.0001792000000000 ] - [ 0.0001481300000000, 0.0000731500000000, -0.0001522600000000 ] - [ 0.0002987100000000, 0.0000898300000000, -0.0000120500000000 ] - [ -0.0000949000000000, -0.0003153700000000, -0.0001524800000000 ] - [ 0.0000552600000000, -0.0003060700000000, -0.0003103500000000 ] - [ -0.0001326600000000, 0.0001926100000000, 0.0001783600000000 ] - [ -0.0001093400000000, 0.0002035300000000, 0.0001342800000000 ] - [ -0.0006472300000000, 0.0000977900000000, -0.0003716100000000 ] - [ 0.0000806900000000, 0.0002762600000000, -0.0001342000000000 ] - [ -0.0001236600000000, -0.0001978600000000, 0.0001535500000000 ] - [ -0.0001159700000000, -0.0002004700000000, 0.0001569700000000 ] - [ 0.0001188300000000, 0.0001991900000000, 0.0001586800000000 ] - [ 0.0001247500000000, 0.0001984100000000, 0.0001560600000000 ] - [ -0.0004001300000000, -0.0002964400000000, 0.0000457100000000 ] - [ 0.0003272800000000, -0.0001183600000000, -0.0001879800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0020995300000000, 0.0006569600000000, -0.0062348000000000 ] - [ 0.0006003300000000, -0.0002004700000000, 0.0005757000000000 ] - [ 0.0004582700000000, 0.0000811200000000, -0.0016249800000000 ] - [ 0.0000216200000000, 0.0001076800000000, -0.0007855200000000 ] - [ -0.0001780000000000, 0.0000963100000000, -0.0014805100000000 ] - [ -0.0003423300000000, 0.0001100600000000, -0.0010325200000000 ] - [ -0.0011389400000000, -0.0000269000000000, 0.0000773000000000 ] - [ 0.0003048900000000, -0.0000590700000000, 0.0006389000000000 ] - [ -0.0004582700000000, -0.0000811200000000, -0.0016249800000000 ] - [ -0.0000216200000000, -0.0001076800000000, -0.0007855200000000 ] - [ 0.0020995300000000, -0.0006569600000000, -0.0062348000000000 ] - [ -0.0006003300000000, 0.0002004700000000, 0.0005757000000000 ] - [ 0.0011389400000000, 0.0000269000000000, 0.0000773000000000 ] - [ -0.0003048900000000, 0.0000590700000000, 0.0006389000000000 ] - [ 0.0001780000000000, -0.0000963100000000, -0.0014805100000000 ] - [ 0.0003423300000000, -0.0001100600000000, -0.0010325200000000 ] - [ -0.0018704000000000, -0.0000027200000000, 0.0003906000000000 ] - [ 0.0018704000000000, 0.0000027200000000, 0.0003906000000000 ] - [ -0.0033299000000000, -0.0006001300000000, 0.0055378900000000 ] - [ 0.0033299000000000, 0.0006001300000000, 0.0055378900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0084759400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019280700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040984100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011588200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018459200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014118700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018124800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015523400000000 ] - [ -0.0000091600000000, 0.0000039900000000, -0.0016922700000000 ] - [ 0.0000091600000000, -0.0000039900000000, -0.0016922700000000 ] - [ 0.0003186300000000, 0.0000129400000000, -0.0016042700000000 ] - [ -0.0003186300000000, -0.0000129400000000, -0.0016042700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4079949900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053650200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0065213400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010541500000000 ] - [ -0.0014110400000000, -0.0011147900000000, -0.0029186500000000 ] - [ 0.0014110400000000, 0.0011147900000000, -0.0029186500000000 ] - [ 0.0013262200000000, 0.0001338600000000, 0.0102016400000000 ] - [ -0.0013262200000000, -0.0001338600000000, 0.0102016400000000 ] - [ -0.0002071200000000, -0.0001828400000000, -0.0031428300000000 ] - [ 0.0002071200000000, 0.0001828400000000, -0.0031428300000000 ] - [ 0.0014471400000000, -0.0011945400000000, -0.0033256700000000 ] - [ -0.0014471400000000, 0.0011945400000000, -0.0033256700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039161900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025640400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033597000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029304500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.5587394900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047559300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055515400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011545900000000 ] - [ 0.0024215700000000, -0.0002094900000000, 0.0024113600000000 ] - [ -0.0024215700000000, 0.0002094900000000, 0.0024113600000000 ] - [ 0.0013827200000000, 0.0001641900000000, -0.0083681000000000 ] - [ -0.0013827200000000, -0.0001641900000000, -0.0083681000000000 ] - [ 0.0406694600000000, 0.0357985400000000, 0.0726280300000000 ] - [ -0.0008037300000000, -0.0011733800000000, -0.0024260300000000 ] - [ -0.0017027200000000, 0.0006115400000000, 0.0025865600000000 ] - [ 0.0004973000000000, 0.0000402400000000, -0.0003782800000000 ] - [ 0.0017027200000000, -0.0006115400000000, 0.0025865600000000 ] - [ -0.0004973000000000, -0.0000402400000000, -0.0003782800000000 ] - [ -0.0406694600000000, -0.0357985400000000, 0.0726280300000000 ] - [ 0.0008037300000000, 0.0011733800000000, -0.0024260300000000 ] - [ -0.0011037900000000, 0.0003847100000000, 0.0012086800000000 ] - [ 0.0013130300000000, 0.0013931200000000, 0.0012971100000000 ] - [ 0.0027424100000000, -0.0014726600000000, -0.0051648800000000 ] - [ 0.0004434500000000, -0.0018575800000000, -0.0036348900000000 ] - [ -0.0027424100000000, 0.0014726600000000, -0.0051648800000000 ] - [ -0.0004434500000000, 0.0018575800000000, -0.0036348900000000 ] - [ 0.0011037900000000, -0.0003847100000000, 0.0012086800000000 ] - [ -0.0013130300000000, -0.0013931200000000, 0.0012971100000000 ] - [ 0.0000188600000000, 0.0000538100000000, 0.0030280500000000 ] - [ -0.0000188600000000, -0.0000538100000000, 0.0030280500000000 ] - [ -0.0003939700000000, 0.0002627900000000, 0.0031802700000000 ] - [ 0.0003939700000000, -0.0002627900000000, 0.0031802700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038011200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025209500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032468500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028215900000000 ] - [ 0.0008787800000000, 0.0003981800000000, 0.0016680600000000 ] - [ 0.0006134800000000, 0.0002566000000000, 0.0016271800000000 ] - [ -0.0010991100000000, 0.0013686500000000, 0.0007076500000000 ] - [ 0.0004280200000000, 0.0001459100000000, 0.0011104900000000 ] - [ 0.0010991100000000, -0.0013686500000000, 0.0007076500000000 ] - [ -0.0004280200000000, -0.0001459100000000, 0.0011104900000000 ] - [ -0.0008787800000000, -0.0003981800000000, 0.0016680600000000 ] - [ -0.0006134800000000, -0.0002566000000000, 0.0016271800000000 ] - [ 0.0005128400000000, 0.0008430400000000, 0.0020651500000000 ] - [ 0.0004850400000000, 0.0006093100000000, 0.0008626900000000 ] - [ -0.0007788700000000, 0.0003632000000000, 0.0017662500000000 ] - [ -0.0007230300000000, 0.0002992000000000, 0.0015181000000000 ] - [ 0.0007788700000000, -0.0003632000000000, 0.0017662500000000 ] - [ 0.0007230300000000, -0.0002992000000000, 0.0015181000000000 ] - [ -0.0005128400000000, -0.0008430400000000, 0.0020651500000000 ] - [ -0.0004850400000000, -0.0006093100000000, 0.0008626900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0021153600000000, -0.0008354600000000, 0.0061894700000000 ] - [ -0.0005919600000000, -0.0000071200000000, -0.0005653300000000 ] - [ -0.0004574200000000, 0.0001238000000000, 0.0016209200000000 ] - [ -0.0000202200000000, 0.0000970200000000, 0.0007817600000000 ] - [ 0.0001769200000000, 0.0001085100000000, 0.0014773000000000 ] - [ 0.0003414300000000, 0.0000949900000000, 0.0010283500000000 ] - [ 0.0011205400000000, -0.0001790600000000, -0.0000643800000000 ] - [ -0.0003025100000000, -0.0001435500000000, -0.0006246000000000 ] - [ 0.0004574200000000, -0.0001238000000000, 0.0016209200000000 ] - [ 0.0000202200000000, -0.0000970200000000, 0.0007817600000000 ] - [ -0.0021153600000000, 0.0008354600000000, 0.0061894700000000 ] - [ 0.0005919600000000, 0.0000071200000000, -0.0005653300000000 ] - [ -0.0011205400000000, 0.0001790600000000, -0.0000643800000000 ] - [ 0.0003025100000000, 0.0001435500000000, -0.0006246000000000 ] - [ -0.0001769200000000, -0.0001085100000000, 0.0014773000000000 ] - [ -0.0003414300000000, -0.0000949900000000, 0.0010283500000000 ] - [ 0.0018671000000000, 0.0000021400000000, -0.0003303600000000 ] - [ -0.0018671000000000, -0.0000021400000000, -0.0003303600000000 ] - [ 0.0032713400000000, 0.0005967000000000, -0.0055972000000000 ] - [ -0.0032713400000000, -0.0005967000000000, -0.0055972000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0085247600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019893300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046328800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010931800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019069100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014762000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017373100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014784700000000 ] - [ 0.0000094800000000, -0.0000039100000000, 0.0016175700000000 ] - [ -0.0000094800000000, 0.0000039100000000, 0.0016175700000000 ] - [ -0.0003163000000000, -0.0000127400000000, 0.0016671800000000 ] - [ 0.0003163000000000, 0.0000127400000000, 0.0016671800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3740122100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051850000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063539900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011974200000000 ] - [ 0.0014158800000000, 0.0011168800000000, 0.0027614200000000 ] - [ -0.0014158800000000, -0.0011168800000000, 0.0027614200000000 ] - [ -0.0013471500000000, -0.0001118000000000, -0.0099896800000000 ] - [ 0.0013471500000000, 0.0001118000000000, -0.0099896800000000 ] - [ 0.0002072600000000, 0.0001826500000000, 0.0032672700000000 ] - [ -0.0002072600000000, -0.0001826500000000, 0.0032672700000000 ] - [ -0.0014327400000000, 0.0011837100000000, 0.0031757100000000 ] - [ 0.0014327400000000, -0.0011837100000000, 0.0031757100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037616800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024220700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034828800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030557200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.5224685100000001 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045632300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053551600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013219800000000 ] - [ -0.0024213100000000, 0.0002084800000000, -0.0022270900000000 ] - [ 0.0024213100000000, -0.0002084800000000, -0.0022270900000000 ] - [ -0.0013566600000000, -0.0001624400000000, 0.0081475800000000 ] - [ 0.0013566600000000, 0.0001624400000000, 0.0081475800000000 ] - [ -0.0395338900000000, -0.0353704300000000, -0.0708437900000000 ] - [ 0.0010512800000000, 0.0007768500000000, 0.0027303400000000 ] - [ 0.0019511200000000, -0.0002163100000000, -0.0029024200000000 ] - [ -0.0002458500000000, 0.0003497000000000, 0.0000549800000000 ] - [ -0.0019511200000000, 0.0002163100000000, -0.0029024200000000 ] - [ 0.0002458500000000, -0.0003497000000000, 0.0000549800000000 ] - [ 0.0395338900000000, 0.0353704300000000, -0.0708437900000000 ] - [ -0.0010512800000000, -0.0007768500000000, 0.0027303400000000 ] - [ 0.0008573700000000, 0.0000056100000000, -0.0015293100000000 ] - [ -0.0015619600000000, -0.0010024100000000, -0.0016154800000000 ] - [ -0.0029956800000000, 0.0011020000000000, 0.0054275600000000 ] - [ -0.0006772500000000, 0.0014436800000000, 0.0039252200000000 ] - [ 0.0029956800000000, -0.0011020000000000, 0.0054275600000000 ] - [ 0.0006772500000000, -0.0014436800000000, 0.0039252200000000 ] - [ -0.0008573700000000, -0.0000056100000000, -0.0015293100000000 ] - [ 0.0015619600000000, 0.0010024100000000, -0.0016154800000000 ] - [ -0.0000186500000000, -0.0000537200000000, -0.0031744700000000 ] - [ 0.0000186500000000, 0.0000537200000000, -0.0031744700000000 ] - [ 0.0003904100000000, -0.0002608600000000, -0.0030037800000000 ] - [ -0.0003904100000000, 0.0002608600000000, -0.0030037800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036225700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023519300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033923300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029692900000000 ] - [ -0.0006231400000000, -0.0007841300000000, -0.0013336900000000 ] - [ -0.0003582900000000, -0.0006426800000000, -0.0012923200000000 ] - [ 0.0013441400000000, -0.0009704200000000, -0.0010177000000000 ] - [ -0.0001692900000000, 0.0002380100000000, -0.0014318600000000 ] - [ -0.0013441400000000, 0.0009704200000000, -0.0010177000000000 ] - [ 0.0001692900000000, -0.0002380100000000, -0.0014318600000000 ] - [ 0.0006231400000000, 0.0007841300000000, -0.0013336900000000 ] - [ 0.0003582900000000, 0.0006426800000000, -0.0012923200000000 ] - [ -0.0007636500000000, -0.0004547800000000, -0.0023778800000000 ] - [ -0.0007359800000000, -0.0002200900000000, -0.0011881800000000 ] - [ 0.0005229000000000, -0.0007486200000000, -0.0014310300000000 ] - [ 0.0004676000000000, -0.0006852300000000, -0.0011835400000000 ] - [ -0.0005229000000000, 0.0007486200000000, -0.0014310300000000 ] - [ -0.0004676000000000, 0.0006852300000000, -0.0011835400000000 ] - [ 0.0007636500000000, 0.0004547800000000, -0.0023778800000000 ] - [ 0.0007359800000000, 0.0002200900000000, -0.0011881800000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0118686400000000, 0.0000805500000000, 0.0170839400000000 ] - [ -0.0007263200000000, -0.0001087600000000, 0.0003901300000000 ] - [ 0.0001367500000000, 0.0000991200000000, -0.0003388600000000 ] - [ -0.0000318900000000, 0.0001029400000000, -0.0001605200000000 ] - [ 0.0000272000000000, 0.0001011600000000, -0.0002034900000000 ] - [ -0.0001200800000000, 0.0001050200000000, -0.0002736400000000 ] - [ 0.0008207300000000, -0.0007758800000000, -0.0004292200000000 ] - [ -0.0009194100000000, -0.0001037000000000, 0.0008468300000000 ] - [ -0.0000813600000000, -0.0000991400000000, -0.0003755500000000 ] - [ -0.0000228000000000, -0.0001038200000000, -0.0001219300000000 ] - [ -0.0012040300000000, 0.0003634400000000, 0.0069415600000000 ] - [ -0.0004657000000000, 0.0000841200000000, -0.0004480500000000 ] - [ 0.0011346700000000, -0.0003291800000000, 0.0015748800000000 ] - [ -0.0005908500000000, 0.0002064500000000, -0.0007745000000000 ] - [ 0.0000739300000000, -0.0001021500000000, -0.0003711400000000 ] - [ 0.0000211200000000, -0.0001046800000000, -0.0001063800000000 ] - [ -0.0005302700000000, -0.0000278500000000, -0.0005403500000000 ] - [ 0.0005150100000000, -0.0000158200000000, 0.0006918000000000 ] - [ -0.0032106200000000, 0.0006412800000000, -0.0007832100000000 ] - [ 0.0045369300000000, -0.0012659900000000, -0.0009963800000000 ] - [ 0.0033325700000000, -0.0016801400000000, 0.0008775100000000 ] - [ -0.0015726100000000, -0.0000357300000000, 0.0004331700000000 ] - [ 0.0004795000000000, 0.0001141200000000, -0.0022188600000000 ] - [ -0.0004728000000000, 0.0000045500000000, 0.0003867800000000 ] - [ 0.0005491500000000, 0.0000101500000000, -0.0002546500000000 ] - [ -0.0004354000000000, -0.0000227600000000, -0.0002918500000000 ] - [ 0.0000810900000000, -0.0000051200000000, -0.0003680900000000 ] - [ -0.0000811200000000, 0.0000029300000000, -0.0003498700000000 ] - [ -0.0000129900000000, -0.0000004100000000, -0.0002172500000000 ] - [ 0.0000171700000000, -0.0000004300000000, -0.0004991500000000 ] - [ -0.0000453100000000, -0.0000215100000000, -0.0000433200000000 ] - [ -0.0000453600000000, -0.0000228100000000, -0.0005197200000000 ] - [ 0.1688264600000000, 0.0926896700000000, 0.0670773500000000 ] - [ -0.0030833300000000, -0.0022578100000000, 0.0011059500000000 ] - [ 0.0002170300000000, -0.0001334900000000, -0.0019804400000000 ] - [ -0.0002178500000000, 0.0001562800000000, 0.0002519500000000 ] - [ -0.0003102400000000, -0.0002451200000000, -0.0015524800000000 ] - [ 0.0002878300000000, 0.0002423700000000, 0.0005302900000000 ] - [ -0.0036006600000000, 0.0010021700000000, -0.0000998000000000 ] - [ -0.0008160100000000, -0.0018823600000000, 0.0039818300000000 ] - [ -0.0000619400000000, -0.0000544300000000, -0.0004139900000000 ] - [ 0.0000609500000000, 0.0000534500000000, -0.0006695200000000 ] - [ -0.0007542500000000, 0.0006699500000000, 0.0002817400000000 ] - [ -0.0010917200000000, 0.0001321700000000, -0.0015367500000000 ] - [ 0.0022053900000000, 0.0017772800000000, -0.0006339400000000 ] - [ -0.0010967700000000, -0.0008967700000000, -0.0007004800000000 ] - [ 0.0000907500000000, -0.0000760100000000, -0.0005709800000000 ] - [ -0.0000867100000000, 0.0000732300000000, -0.0005210300000000 ] - [ -0.0009158000000000, 0.0189769600000000, 0.0399106100000000 ] - [ 0.0015977100000000, 0.0002977500000000, -0.0010480900000000 ] - [ -0.0003000600000000, 0.0000533600000000, 0.0019493800000000 ] - [ 0.0003040400000000, 0.0000147000000000, -0.0002513600000000 ] - [ 0.0005422000000000, -0.0000603900000000, 0.0015615600000000 ] - [ -0.0005457900000000, 0.0000453400000000, -0.0008651500000000 ] - [ 0.0014679300000000, 0.0000801400000000, -0.0006791600000000 ] - [ -0.0001823300000000, 0.0003421600000000, -0.0029872500000000 ] - [ -0.2264473100000000, -0.1645485500000000, -0.1275863500000000 ] - [ 0.0022032200000000, 0.0006709100000000, 0.0001045400000000 ] - [ -0.0005611000000000, 0.0004766400000000, 0.0006384900000000 ] - [ 0.0004182500000000, 0.0000692200000000, -0.0002505600000000 ] - [ 0.0001865500000000, -0.0003187500000000, 0.0005949200000000 ] - [ -0.0000543700000000, -0.0002324600000000, -0.0002242000000000 ] - [ 0.0399870800000000, 0.0565174800000000, 0.0016777800000000 ] - [ 0.0025014900000000, 0.0013037500000000, -0.0007269200000000 ] - [ -0.0006470700000000, 0.0000099700000000, -0.0003512000000000 ] - [ 0.0004350900000000, 0.0005674100000000, 0.0004812100000000 ] - [ 0.0007267600000000, -0.0014761700000000, -0.0021579300000000 ] - [ 0.0028246500000000, -0.0010142400000000, -0.0009623300000000 ] - [ 0.0028960300000000, -0.0008297000000000, 0.0002299100000000 ] - [ 0.0029359500000000, 0.0032336500000000, -0.0008157200000000 ] - [ 0.0001042700000000, -0.0003317500000000, 0.0004544000000000 ] - [ 0.0001086200000000, -0.0002503600000000, -0.0003118500000000 ] - [ 0.0000164100000000, 0.0000128000000000, 0.0003611500000000 ] - [ -0.0000171300000000, -0.0000124200000000, 0.0006303600000000 ] - [ 0.0001725800000000, -0.0001777900000000, -0.0001776000000000 ] - [ 0.0004481000000000, -0.0000276400000000, 0.0013435800000000 ] - [ -0.0005389900000000, -0.0005232800000000, 0.0007587200000000 ] - [ 0.0003356800000000, 0.0002043800000000, 0.0007286100000000 ] - [ -0.0000784700000000, 0.0000026100000000, 0.0005254100000000 ] - [ 0.0000808300000000, -0.0000039800000000, 0.0004783700000000 ] - [ 0.0002490700000000, -0.0000815700000000, 0.0004112400000000 ] - [ 0.0002494600000000, -0.0000961400000000, 0.0004720000000000 ] - [ 0.0002751300000000, -0.0001067100000000, -0.0001733900000000 ] - [ 0.0002809500000000, 0.0001999800000000, 0.0009318000000000 ] - [ -0.0030075800000000, -0.0008137000000000, -0.0009849900000000 ] - [ 0.0004046200000000, -0.0003966600000000, -0.0003726800000000 ] - [ -0.0003288800000000, 0.0000533900000000, 0.0004850700000000 ] - [ -0.0001669200000000, 0.0001260700000000, 0.0003993300000000 ] - [ -0.0015383200000000, -0.0002915800000000, -0.0003408300000000 ] - [ 0.0008646800000000, 0.0006913600000000, 0.0002622900000000 ] - [ -0.0003141400000000, -0.0000508200000000, 0.0004714400000000 ] - [ -0.0001856500000000, -0.0001238500000000, 0.0004163400000000 ] - [ 0.0001822600000000, 0.0001179700000000, 0.0004598400000000 ] - [ 0.0003156100000000, 0.0000605200000000, 0.0004262200000000 ] - [ -0.0017869300000000, -0.0007770600000000, 0.0010121300000000 ] - [ 0.0009071300000000, 0.0000765500000000, 0.0000005000000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0118178600000000, -0.0002052200000000, -0.0170751900000000 ] - [ 0.0007266700000000, -0.0000974400000000, -0.0003915300000000 ] - [ -0.0001362100000000, 0.0001065400000000, 0.0003393700000000 ] - [ 0.0000314300000000, 0.0001028400000000, 0.0001603300000000 ] - [ -0.0000263200000000, 0.0001043200000000, 0.0002041900000000 ] - [ 0.0001201500000000, 0.0001007100000000, 0.0002733700000000 ] - [ -0.0008273400000000, 0.0005656300000000, 0.0004162500000000 ] - [ 0.0009184000000000, -0.0001022400000000, -0.0008488400000000 ] - [ 0.0000814400000000, -0.0001066000000000, 0.0003752000000000 ] - [ 0.0000234500000000, -0.0001029400000000, 0.0001229100000000 ] - [ 0.0012106000000000, -0.0001605600000000, -0.0069792200000000 ] - [ 0.0004595000000000, 0.0001254700000000, 0.0004445800000000 ] - [ -0.0011371700000000, 0.0005401000000000, -0.0015664800000000 ] - [ 0.0005888600000000, -0.0000020200000000, 0.0007709200000000 ] - [ -0.0000739500000000, -0.0001032100000000, 0.0003705300000000 ] - [ -0.0000212100000000, -0.0001010400000000, 0.0001077800000000 ] - [ 0.0005289300000000, 0.0000279000000000, 0.0006002100000000 ] - [ -0.0005136200000000, 0.0000164500000000, -0.0006296600000000 ] - [ 0.0032045000000000, -0.0006441600000000, 0.0007283400000000 ] - [ -0.0043550700000000, 0.0011753700000000, 0.0007536400000000 ] - [ -0.0033298800000000, 0.0017031400000000, -0.0009409700000000 ] - [ 0.0015702600000000, 0.0000357900000000, -0.0004919500000000 ] - [ -0.0004757400000000, -0.0001149500000000, 0.0022715700000000 ] - [ 0.0004707400000000, -0.0000046100000000, -0.0003248200000000 ] - [ -0.0005471400000000, -0.0000096800000000, 0.0003157900000000 ] - [ 0.0004345500000000, 0.0000224200000000, 0.0003503300000000 ] - [ -0.0000810500000000, 0.0000051100000000, 0.0003079400000000 ] - [ 0.0000809600000000, -0.0000028800000000, 0.0002892300000000 ] - [ 0.0000126700000000, 0.0000002600000000, 0.0001567000000000 ] - [ -0.0000165800000000, 0.0000004500000000, 0.0004380000000000 ] - [ 0.0000439900000000, 0.0000217800000000, 0.0001029600000000 ] - [ 0.0000467200000000, 0.0000221800000000, 0.0005786000000000 ] - [ -0.1746660200000000, -0.1000796300000000, -0.0730179500000000 ] - [ 0.0030770700000000, 0.0022532100000000, -0.0009086300000000 ] - [ -0.0002179200000000, 0.0001348600000000, 0.0017815000000000 ] - [ 0.0002184700000000, -0.0001567200000000, -0.0004373400000000 ] - [ 0.0003100900000000, 0.0002448500000000, 0.0013527100000000 ] - [ -0.0002899700000000, -0.0002442500000000, -0.0007123700000000 ] - [ 0.0036099500000000, -0.0009932500000000, 0.0003035100000000 ] - [ 0.0008172700000000, 0.0018920600000000, -0.0037840900000000 ] - [ 0.0000599800000000, 0.0000526300000000, 0.0006097700000000 ] - [ -0.0000614000000000, -0.0000537200000000, 0.0008549800000000 ] - [ 0.0007530400000000, -0.0006684800000000, -0.0004784400000000 ] - [ 0.0010557100000000, -0.0001115900000000, 0.0013402400000000 ] - [ -0.0022009700000000, -0.0017751400000000, 0.0004382500000000 ] - [ 0.0010929200000000, 0.0008929000000000, 0.0005081800000000 ] - [ -0.0000914800000000, 0.0000767400000000, 0.0007668800000000 ] - [ 0.0000918100000000, -0.0000774600000000, 0.0007011400000000 ] - [ 0.0012737200000000, -0.0191444700000000, -0.0402967700000000 ] - [ -0.0015917500000000, -0.0002975300000000, 0.0008035900000000 ] - [ 0.0002986200000000, -0.0000540800000000, -0.0017033500000000 ] - [ -0.0003020500000000, -0.0000149700000000, 0.0004875900000000 ] - [ -0.0005387300000000, 0.0000602500000000, -0.0013144100000000 ] - [ 0.0005431300000000, -0.0000451700000000, 0.0010920300000000 ] - [ -0.0014682400000000, -0.0000810500000000, 0.0004315300000000 ] - [ 0.0001795400000000, -0.0003414900000000, 0.0027455600000000 ] - [ 0.2324514500000000, 0.1729134700000000, 0.1343265900000000 ] - [ -0.0019497600000000, -0.0010562500000000, 0.0001931300000000 ] - [ 0.0008097100000000, -0.0000899400000000, -0.0009331900000000 ] - [ -0.0001619800000000, 0.0003124100000000, -0.0000468000000000 ] - [ -0.0004340000000000, -0.0000706200000000, -0.0008895300000000 ] - [ -0.0002000000000000, -0.0001482100000000, -0.0000694100000000 ] - [ -0.0407517800000000, -0.0573823100000000, -0.0014473900000000 ] - [ -0.0027448400000000, -0.0009155300000000, 0.0010206900000000 ] - [ 0.0003961700000000, 0.0003770300000000, 0.0000569800000000 ] - [ -0.0006795800000000, -0.0001771200000000, -0.0007717700000000 ] - [ -0.0009734700000000, 0.0010975200000000, 0.0024478100000000 ] - [ -0.0030753200000000, 0.0006273700000000, 0.0012551000000000 ] - [ -0.0026792500000000, 0.0012200900000000, 0.0000535100000000 ] - [ -0.0026431300000000, -0.0028221700000000, 0.0011128000000000 ] - [ 0.0001421100000000, -0.0000582200000000, -0.0007432500000000 ] - [ 0.0001453900000000, -0.0001324900000000, 0.0000117400000000 ] - [ -0.0000155300000000, -0.0000128100000000, -0.0006035400000000 ] - [ 0.0000154400000000, 0.0000120000000000, -0.0008638500000000 ] - [ -0.0001712900000000, 0.0001782600000000, 0.0004226500000000 ] - [ -0.0004405300000000, 0.0000252100000000, -0.0010952000000000 ] - [ 0.0005401300000000, 0.0005255000000000, -0.0005169100000000 ] - [ -0.0003357300000000, -0.0002046500000000, -0.0004874100000000 ] - [ 0.0000786600000000, -0.0000022900000000, -0.0007674400000000 ] - [ -0.0000803700000000, 0.0000032300000000, -0.0007057000000000 ] - [ 0.0000014600000000, -0.0003061800000000, -0.0001146200000000 ] - [ 0.0000029100000000, -0.0002861400000000, -0.0001814200000000 ] - [ -0.0000261000000000, 0.0004934500000000, -0.0001148500000000 ] - [ -0.0000197000000000, 0.0001750400000000, -0.0012270200000000 ] - [ 0.0027471400000000, 0.0004136400000000, 0.0008188900000000 ] - [ -0.0006507300000000, 0.0000063600000000, 0.0000774300000000 ] - [ 0.0000757700000000, 0.0003303900000000, -0.0001921900000000 ] - [ -0.0000800300000000, 0.0002636700000000, -0.0001040500000000 ] - [ 0.0012923000000000, 0.0006742700000000, 0.0000442700000000 ] - [ -0.0011131200000000, -0.0003028800000000, -0.0005553200000000 ] - [ 0.0000693800000000, -0.0003394800000000, -0.0001823000000000 ] - [ -0.0000698600000000, -0.0002575200000000, -0.0001189600000000 ] - [ 0.0000643400000000, 0.0002714000000000, -0.0001682900000000 ] - [ -0.0000670400000000, 0.0003278600000000, -0.0001364000000000 ] - [ 0.0020358500000000, 0.0003882300000000, -0.0013048000000000 ] - [ -0.0006525300000000, -0.0004590200000000, -0.0002941800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004067800000000, 0.0076114300000000, -0.0073862300000000 ] - [ -0.0002198500000000, -0.0000042800000000, 0.0003368400000000 ] - [ 0.0000737600000000, 0.0000990700000000, -0.0002338700000000 ] - [ -0.0000027900000000, 0.0001033400000000, -0.0001492200000000 ] - [ -0.0000174800000000, 0.0001014700000000, -0.0002133600000000 ] - [ -0.0000798300000000, 0.0001044900000000, -0.0002259100000000 ] - [ 0.0005598400000000, -0.0001901200000000, -0.0000019800000000 ] - [ -0.0002996000000000, -0.0002160300000000, 0.0005131200000000 ] - [ -0.0000476300000000, -0.0000979100000000, -0.0002486200000000 ] - [ -0.0000230900000000, -0.0001031200000000, -0.0001352900000000 ] - [ -0.0008698700000000, 0.0006092800000000, 0.0056529800000000 ] - [ -0.0006120600000000, 0.0001849800000000, -0.0000129000000000 ] - [ 0.0010124100000000, -0.0004822000000000, -0.0004192800000000 ] - [ -0.0003690300000000, 0.0000668900000000, -0.0002687600000000 ] - [ 0.0000613300000000, -0.0001005300000000, -0.0002833800000000 ] - [ 0.0000346100000000, -0.0001034800000000, -0.0001540900000000 ] - [ -0.0002392600000000, 0.0000062700000000, -0.0001664100000000 ] - [ 0.0001990600000000, -0.0000181400000000, 0.0004056200000000 ] - [ -0.0020949200000000, 0.0006643200000000, -0.0003892500000000 ] - [ -0.0005091400000000, 0.0013666500000000, 0.0026103300000000 ] - [ 0.0012671100000000, -0.0007286300000000, 0.0005565500000000 ] - [ -0.0006989800000000, -0.0000123100000000, 0.0003165900000000 ] - [ 0.0003069900000000, -0.0000129200000000, -0.0017394200000000 ] - [ -0.0001877300000000, 0.0000019300000000, 0.0001296200000000 ] - [ 0.0003057100000000, 0.0000434100000000, -0.0002491800000000 ] - [ -0.0002312900000000, -0.0000155000000000, -0.0001921600000000 ] - [ 0.0000438700000000, -0.0000020400000000, -0.0003362000000000 ] - [ -0.0000430900000000, 0.0000019000000000, -0.0002899100000000 ] - [ 0.0000030500000000, -0.0000000100000000, -0.0002279300000000 ] - [ 0.0000001000000000, -0.0000008900000000, -0.0003947900000000 ] - [ 0.0000752700000000, -0.0000359000000000, -0.0001733900000000 ] - [ -0.0000670500000000, -0.0000015400000000, -0.0003278300000000 ] - [ 0.0938873900000000, 0.1551669300000000, 0.0586600100000000 ] - [ -0.0013000600000000, -0.0009338100000000, 0.0012834000000000 ] - [ 0.0001007000000000, -0.0000907300000000, -0.0007773300000000 ] - [ -0.0001000400000000, 0.0000713800000000, 0.0000585100000000 ] - [ -0.0001588500000000, -0.0001431600000000, -0.0012389800000000 ] - [ 0.0001852100000000, 0.0001467100000000, -0.0003123000000000 ] - [ -0.0002105800000000, -0.0026812300000000, 0.0021260200000000 ] - [ -0.0014920300000000, -0.0006864400000000, 0.0015026800000000 ] - [ -0.0000214900000000, -0.0000192400000000, -0.0003976100000000 ] - [ 0.0000217400000000, 0.0000194100000000, -0.0005367600000000 ] - [ -0.0004032900000000, 0.0004716100000000, -0.0000011900000000 ] - [ -0.0011373700000000, 0.0005924800000000, -0.0004756200000000 ] - [ -0.0000016900000000, 0.0000105000000000, -0.0008849400000000 ] - [ -0.0004817600000000, -0.0003541800000000, -0.0004786800000000 ] - [ 0.0000453900000000, -0.0000374500000000, -0.0005023000000000 ] - [ -0.0000446400000000, 0.0000376700000000, -0.0004375400000000 ] - [ 0.0166717000000000, -0.0047321300000000, 0.0354647300000000 ] - [ 0.0006083500000000, 0.0001286100000000, -0.0010531800000000 ] - [ -0.0001706100000000, -0.0000165800000000, 0.0004926700000000 ] - [ 0.0001335800000000, 0.0000061200000000, -0.0000746300000000 ] - [ 0.0003861300000000, -0.0000376900000000, 0.0012779600000000 ] - [ -0.0003314300000000, 0.0000158000000000, 0.0002720100000000 ] - [ 0.0001931900000000, 0.0005062100000000, -0.0017319400000000 ] - [ 0.0004970500000000, 0.0006500600000000, -0.0013693300000000 ] - [ -0.1646352400000000, -0.1950438400000000, -0.0941068200000000 ] - [ 0.0009896000000000, -0.0000870900000000, -0.0002401600000000 ] - [ -0.0001562600000000, 0.0002411800000000, 0.0001405700000000 ] - [ 0.0002496100000000, 0.0001323300000000, -0.0001809200000000 ] - [ -0.0000032400000000, -0.0001635400000000, 0.0001373600000000 ] - [ -0.0000854200000000, -0.0002050900000000, -0.0001710700000000 ] - [ 0.0562588600000000, 0.0314783700000000, 0.0013629800000000 ] - [ 0.0009803300000000, 0.0009235700000000, -0.0006452200000000 ] - [ -0.0003116600000000, 0.0002245500000000, -0.0000173000000000 ] - [ 0.0002455800000000, 0.0004934000000000, 0.0003433000000000 ] - [ 0.0011799800000000, 0.0043680200000000, -0.0005363500000000 ] - [ 0.0006878700000000, 0.0012573700000000, -0.0005358700000000 ] - [ -0.0029152700000000, 0.0017043600000000, -0.0013506300000000 ] - [ 0.0011662000000000, 0.0017056500000000, -0.0004863200000000 ] - [ 0.0000692600000000, -0.0003524800000000, 0.0003161800000000 ] - [ -0.0000097100000000, -0.0003534200000000, -0.0000106000000000 ] - [ -0.0000010700000000, 0.0000061300000000, 0.0003690100000000 ] - [ 0.0000014000000000, -0.0000066700000000, 0.0005101900000000 ] - [ 0.0000960800000000, -0.0001093100000000, 0.0000320500000000 ] - [ 0.0004999900000000, -0.0001230200000000, 0.0012545100000000 ] - [ 0.0000916700000000, -0.0000986200000000, 0.0007248400000000 ] - [ 0.0001603000000000, 0.0000795600000000, 0.0004931400000000 ] - [ -0.0000434400000000, 0.0000008200000000, 0.0004750500000000 ] - [ 0.0000449600000000, -0.0000000900000000, 0.0004111800000000 ] - [ 0.0002216100000000, -0.0001061200000000, 0.0003937900000000 ] - [ 0.0002376800000000, -0.0001066400000000, 0.0004339200000000 ] - [ 0.0001160800000000, 0.0000146700000000, 0.0000170600000000 ] - [ 0.0004282500000000, 0.0000131300000000, 0.0002340500000000 ] - [ 0.0005027400000000, -0.0037490500000000, 0.0003924800000000 ] - [ 0.0000761400000000, -0.0004575800000000, -0.0002081500000000 ] - [ -0.0002650600000000, 0.0000926100000000, 0.0004377800000000 ] - [ -0.0001949600000000, 0.0001208100000000, 0.0003890300000000 ] - [ -0.0006092300000000, 0.0005960400000000, 0.0004779800000000 ] - [ 0.0003707900000000, 0.0004341300000000, 0.0000267700000000 ] - [ -0.0002703300000000, -0.0000849800000000, 0.0004308300000000 ] - [ -0.0001926300000000, -0.0001271900000000, 0.0003906000000000 ] - [ 0.0002028800000000, 0.0001182800000000, 0.0004247800000000 ] - [ 0.0002599900000000, 0.0000938000000000, 0.0003974500000000 ] - [ -0.0004528800000000, 0.0002104700000000, 0.0003292800000000 ] - [ 0.0003947800000000, -0.0000652900000000, -0.0000246600000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004374400000000, -0.0076272400000000, 0.0069923200000000 ] - [ 0.0002205100000000, -0.0001991200000000, -0.0003397100000000 ] - [ -0.0000739600000000, 0.0001049900000000, 0.0002337800000000 ] - [ 0.0000027900000000, 0.0001006600000000, 0.0001498800000000 ] - [ 0.0000173500000000, 0.0001025200000000, 0.0002132000000000 ] - [ 0.0000797900000000, 0.0000996200000000, 0.0002262200000000 ] - [ -0.0005669000000000, -0.0000347500000000, -0.0000036000000000 ] - [ 0.0003009800000000, 0.0000109100000000, -0.0005174000000000 ] - [ 0.0000475300000000, -0.0001060100000000, 0.0002490000000000 ] - [ 0.0000230600000000, -0.0001008700000000, 0.0001354800000000 ] - [ 0.0008611000000000, -0.0004110900000000, -0.0056863500000000 ] - [ 0.0006130300000000, 0.0000186000000000, 0.0000165700000000 ] - [ -0.0009926700000000, 0.0006772300000000, 0.0004014000000000 ] - [ 0.0003679500000000, 0.0001364900000000, 0.0002646300000000 ] - [ -0.0000614900000000, -0.0001035700000000, 0.0002837500000000 ] - [ -0.0000345400000000, -0.0001007900000000, 0.0001539600000000 ] - [ 0.0002395500000000, -0.0000066400000000, 0.0002390400000000 ] - [ -0.0001991300000000, 0.0000180900000000, -0.0003342800000000 ] - [ 0.0020928800000000, -0.0006642100000000, 0.0003242800000000 ] - [ 0.0005372000000000, -0.0013564500000000, -0.0026938200000000 ] - [ -0.0013196800000000, 0.0008278100000000, -0.0007125100000000 ] - [ 0.0007000700000000, 0.0000121300000000, -0.0003863400000000 ] - [ -0.0003079200000000, 0.0000137900000000, 0.0018039300000000 ] - [ 0.0001885000000000, -0.0000020700000000, -0.0000583100000000 ] - [ -0.0003041300000000, -0.0000431500000000, 0.0003200600000000 ] - [ 0.0002306300000000, 0.0000155400000000, 0.0002628800000000 ] - [ -0.0000442300000000, 0.0000019700000000, 0.0002664400000000 ] - [ 0.0000429100000000, -0.0000019700000000, 0.0002191600000000 ] - [ -0.0000033700000000, -0.0000000800000000, 0.0001577700000000 ] - [ -0.0000000600000000, 0.0000007200000000, 0.0003233800000000 ] - [ -0.0000762900000000, 0.0000357100000000, 0.0002440400000000 ] - [ 0.0000676900000000, 0.0000006600000000, 0.0003983100000000 ] - [ -0.1006077200000000, -0.1591827600000000, -0.0636275200000000 ] - [ 0.0013050100000000, 0.0009387500000000, -0.0011452000000000 ] - [ -0.0001006200000000, 0.0000906100000000, 0.0006418300000000 ] - [ 0.0001001400000000, -0.0000714900000000, -0.0001962700000000 ] - [ 0.0001583000000000, 0.0001424200000000, 0.0011026600000000 ] - [ -0.0001842500000000, -0.0001458300000000, 0.0001705800000000 ] - [ 0.0002198400000000, 0.0026808900000000, -0.0019826400000000 ] - [ 0.0014947800000000, 0.0006842300000000, -0.0013561700000000 ] - [ 0.0000212800000000, 0.0000190400000000, 0.0005359500000000 ] - [ -0.0000214100000000, -0.0000191400000000, 0.0006768000000000 ] - [ 0.0003990800000000, -0.0004674800000000, -0.0001361400000000 ] - [ 0.0011218100000000, -0.0005777600000000, 0.0003351900000000 ] - [ -0.0000005800000000, -0.0000147100000000, 0.0007463100000000 ] - [ 0.0004809700000000, 0.0003537000000000, 0.0003393500000000 ] - [ -0.0000452700000000, 0.0000372100000000, 0.0006408200000000 ] - [ 0.0000438300000000, -0.0000372400000000, 0.0005777800000000 ] - [ -0.0167447300000000, 0.0050257800000000, -0.0356958000000000 ] - [ -0.0006106500000000, -0.0001293900000000, 0.0008944100000000 ] - [ 0.0001713300000000, 0.0000167600000000, -0.0003390200000000 ] - [ -0.0001334700000000, -0.0000062600000000, 0.0002317700000000 ] - [ -0.0003847700000000, 0.0000370500000000, -0.0011214200000000 ] - [ 0.0003302400000000, -0.0000160500000000, -0.0001103500000000 ] - [ -0.0001971100000000, -0.0005057800000000, 0.0015673700000000 ] - [ -0.0004920500000000, -0.0006427300000000, 0.0012021600000000 ] - [ 0.1727908500000000, 0.1983657500000000, 0.1000799100000000 ] - [ -0.0007394100000000, -0.0003029000000000, 0.0005687400000000 ] - [ 0.0004095700000000, 0.0001456500000000, -0.0004697300000000 ] - [ 0.0000035300000000, 0.0002554800000000, -0.0001482300000000 ] - [ -0.0002499600000000, -0.0002239500000000, -0.0004666100000000 ] - [ -0.0001675900000000, -0.0001832400000000, -0.0001581600000000 ] - [ -0.0576362100000000, -0.0313650800000000, -0.0010452400000000 ] - [ -0.0012389200000000, -0.0005374000000000, 0.0009750400000000 ] - [ 0.0000585300000000, 0.0001638200000000, -0.0003104400000000 ] - [ -0.0004984600000000, -0.0001053200000000, -0.0006721900000000 ] - [ -0.0013928200000000, -0.0047281800000000, 0.0008621200000000 ] - [ -0.0009529500000000, -0.0016427400000000, 0.0008682200000000 ] - [ 0.0031403400000000, -0.0013102500000000, 0.0016749100000000 ] - [ -0.0008867600000000, -0.0013092800000000, 0.0008143600000000 ] - [ 0.0001849600000000, -0.0000349000000000, -0.0006446700000000 ] - [ 0.0002612700000000, -0.0000357800000000, -0.0003164400000000 ] - [ 0.0000012700000000, -0.0000061300000000, -0.0005272700000000 ] - [ -0.0000025000000000, 0.0000065900000000, -0.0006690000000000 ] - [ -0.0000946300000000, 0.0001083900000000, 0.0001277100000000 ] - [ -0.0004946300000000, 0.0001185500000000, -0.0010802500000000 ] - [ -0.0000910400000000, 0.0001002800000000, -0.0005691300000000 ] - [ -0.0001598800000000, -0.0000797500000000, -0.0003324700000000 ] - [ 0.0000432600000000, -0.0000009300000000, -0.0006333500000000 ] - [ -0.0000452500000000, -0.0000003600000000, -0.0005704400000000 ] - [ 0.0000317900000000, -0.0002819100000000, -0.0000652700000000 ] - [ 0.0000140600000000, -0.0002823300000000, -0.0001057900000000 ] - [ 0.0001417900000000, 0.0003713100000000, -0.0003439700000000 ] - [ -0.0001711500000000, 0.0003695600000000, -0.0005667100000000 ] - [ -0.0007264300000000, 0.0033348400000000, -0.0006251600000000 ] - [ -0.0003278300000000, 0.0000682200000000, -0.0001185400000000 ] - [ 0.0000119000000000, 0.0002954400000000, -0.0001101600000000 ] - [ -0.0000578000000000, 0.0002669300000000, -0.0000611300000000 ] - [ 0.0003573200000000, -0.0002094400000000, -0.0008068000000000 ] - [ -0.0006243000000000, -0.0000460300000000, -0.0003552000000000 ] - [ 0.0000173500000000, -0.0003027000000000, -0.0001030900000000 ] - [ -0.0000601600000000, -0.0002613500000000, -0.0000628500000000 ] - [ 0.0000497500000000, 0.0002697100000000, -0.0000971100000000 ] - [ -0.0000071900000000, 0.0002942800000000, -0.0000693600000000 ] - [ 0.0007137600000000, -0.0005922900000000, -0.0006625900000000 ] - [ -0.0001410800000000, -0.0003217700000000, -0.0003032800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0201877900000000, -0.0080695000000000, 0.0832406700000000 ] - [ 0.0001918500000000, -0.0001363900000000, 0.0006561700000000 ] - [ 0.0001960600000000, 0.0000991500000000, -0.0007329000000000 ] - [ 0.0000335600000000, 0.0001052500000000, -0.0004162500000000 ] - [ -0.0000914200000000, 0.0001029800000000, -0.0006673900000000 ] - [ -0.0001547000000000, 0.0001076000000000, -0.0005149300000000 ] - [ 0.0000938600000000, 0.0001097900000000, 0.0014555600000000 ] - [ -0.0000536000000000, -0.0001005500000000, 0.0008024600000000 ] - [ -0.0001927800000000, -0.0000989000000000, -0.0007304400000000 ] - [ -0.0000370800000000, -0.0001062000000000, -0.0004154000000000 ] - [ -0.0011683300000000, -0.0003147500000000, 0.0030323800000000 ] - [ -0.0002095200000000, -0.0000028200000000, 0.0004432300000000 ] - [ -0.0001680600000000, 0.0004980000000000, 0.0008386300000000 ] - [ 0.0001211000000000, 0.0003112600000000, 0.0005624200000000 ] - [ 0.0000954100000000, -0.0001025600000000, -0.0006736400000000 ] - [ 0.0001479800000000, -0.0001070600000000, -0.0005055500000000 ] - [ -0.0007658900000000, -0.0000448300000000, -0.0001149200000000 ] - [ 0.0007254000000000, 0.0000029300000000, -0.0000387800000000 ] - [ -0.0028530000000000, 0.0001676600000000, 0.0014076200000000 ] - [ 0.0002816800000000, 0.0012357600000000, 0.0049741300000000 ] - [ 0.0006503200000000, -0.0007004500000000, 0.0035576700000000 ] - [ -0.0001284300000000, -0.0000097000000000, 0.0008134700000000 ] - [ 0.0001596900000000, 0.0001335800000000, -0.0035793400000000 ] - [ 0.0000012600000000, 0.0000045600000000, 0.0003099100000000 ] - [ 0.0000703100000000, -0.0000015000000000, -0.0008569100000000 ] - [ -0.0000841000000000, -0.0000127500000000, -0.0006090200000000 ] - [ 0.0000114900000000, -0.0000028500000000, -0.0009320300000000 ] - [ -0.0000113300000000, 0.0000007400000000, -0.0007318000000000 ] - [ 0.0000190900000000, 0.0000027800000000, -0.0007889500000000 ] - [ -0.0000181500000000, -0.0000040900000000, -0.0008404200000000 ] - [ 0.0002778900000000, -0.0000089800000000, -0.0007119700000000 ] - [ -0.0002641100000000, 0.0000293100000000, -0.0007419900000000 ] - [ 0.0670562500000000, 0.0576098200000000, 0.1436757700000000 ] - [ -0.0004973200000000, -0.0004845000000000, 0.0030765900000000 ] - [ 0.0000122700000000, 0.0000171200000000, -0.0030734400000000 ] - [ -0.0000150400000000, 0.0000108200000000, 0.0000460300000000 ] - [ -0.0004327300000000, -0.0003624500000000, -0.0017121900000000 ] - [ 0.0004754900000000, 0.0003603700000000, -0.0015686500000000 ] - [ -0.0005869300000000, 0.0000052100000000, 0.0042639200000000 ] - [ -0.0009352700000000, 0.0001188600000000, 0.0072811700000000 ] - [ -0.0000663900000000, -0.0000596100000000, -0.0014167100000000 ] - [ 0.0000640200000000, 0.0000579300000000, -0.0014661500000000 ] - [ 0.0006809800000000, -0.0006809100000000, -0.0013774500000000 ] - [ -0.0000681600000000, 0.0001890800000000, -0.0012422200000000 ] - [ 0.0001636600000000, 0.0002783700000000, -0.0019490000000000 ] - [ -0.0001494400000000, -0.0001081900000000, -0.0011197000000000 ] - [ 0.0000078600000000, -0.0000073300000000, -0.0015585500000000 ] - [ -0.0000055300000000, 0.0000046400000000, -0.0013154600000000 ] - [ 0.0479192500000000, 0.0448408200000000, 0.0708427300000000 ] - [ 0.0000035200000000, 0.0001027800000000, -0.0026935300000000 ] - [ -0.0000297600000000, 0.0000936700000000, 0.0028666400000000 ] - [ 0.0000167800000000, 0.0000035800000000, -0.0001067400000000 ] - [ 0.0008695200000000, -0.0001170300000000, 0.0015733500000000 ] - [ -0.0007734300000000, 0.0000466100000000, 0.0014847700000000 ] - [ 0.0010216600000000, 0.0002213800000000, -0.0038886800000000 ] - [ -0.0012993700000000, -0.0010176300000000, -0.0054255200000000 ] - [ -0.1292251900000000, -0.0949123100000000, -0.2728835300000000 ] - [ 0.0000808100000000, -0.0006005100000000, -0.0012736000000000 ] - [ -0.0006644000000000, 0.0005004800000000, 0.0011282700000000 ] - [ 0.0002253000000000, 0.0001783000000000, -0.0000816700000000 ] - [ 0.0006217800000000, -0.0004993500000000, 0.0011005200000000 ] - [ -0.0002019500000000, -0.0001870900000000, -0.0000809400000000 ] - [ -0.0014057900000000, -0.0007439900000000, -0.0261413600000000 ] - [ 0.0007618500000000, 0.0010118600000000, -0.0015961300000000 ] - [ -0.0003251600000000, 0.0003437300000000, 0.0005528400000000 ] - [ 0.0005053900000000, 0.0007038800000000, 0.0006303600000000 ] - [ 0.0021870700000000, -0.0008952700000000, -0.0040418200000000 ] - [ 0.0010030100000000, -0.0009025400000000, -0.0019183500000000 ] - [ -0.0008331700000000, 0.0008439500000000, -0.0024027600000000 ] - [ 0.0002054300000000, 0.0017186700000000, -0.0024163600000000 ] - [ 0.0002820000000000, -0.0003503300000000, 0.0005778500000000 ] - [ -0.0004752600000000, -0.0006739400000000, 0.0005751000000000 ] - [ -0.0000153000000000, 0.0000229000000000, 0.0013499000000000 ] - [ 0.0000148800000000, -0.0000225300000000, 0.0013993400000000 ] - [ -0.0001606200000000, 0.0001490400000000, 0.0013777800000000 ] - [ 0.0000694000000000, -0.0000080000000000, 0.0009794000000000 ] - [ 0.0000412600000000, -0.0002114900000000, 0.0023390900000000 ] - [ 0.0000470100000000, 0.0000275200000000, 0.0011281100000000 ] - [ -0.0000113000000000, -0.0000026000000000, 0.0014912000000000 ] - [ 0.0000110700000000, 0.0000006000000000, 0.0012484100000000 ] - [ 0.0004526800000000, 0.0000774100000000, 0.0008494000000000 ] - [ 0.0003885300000000, 0.0000390800000000, 0.0008463300000000 ] - [ -0.0009665500000000, 0.0005972000000000, 0.0007824500000000 ] - [ 0.0001648900000000, 0.0003628400000000, 0.0007804600000000 ] - [ -0.0009782200000000, -0.0007203600000000, -0.0076074100000000 ] - [ -0.0003472000000000, -0.0001500700000000, 0.0002007200000000 ] - [ -0.0004647500000000, -0.0000824600000000, 0.0008610600000000 ] - [ -0.0003746700000000, -0.0000308800000000, 0.0008327400000000 ] - [ -0.0003256000000000, 0.0008430100000000, 0.0013803200000000 ] - [ 0.0002926700000000, 0.0003898000000000, 0.0002934200000000 ] - [ -0.0004499000000000, 0.0000735800000000, 0.0009058100000000 ] - [ -0.0003957300000000, 0.0000374800000000, 0.0007804500000000 ] - [ 0.0004378200000000, -0.0000670600000000, 0.0009072600000000 ] - [ 0.0004055400000000, -0.0000398700000000, 0.0007784100000000 ] - [ -0.0010511800000000, -0.0006992800000000, 0.0014295800000000 ] - [ -0.0000226200000000, -0.0003323000000000, 0.0002487000000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0188438100000000, 0.0075598700000000, -0.0791199300000000 ] - [ -0.0001945900000000, -0.0000723400000000, -0.0006434900000000 ] - [ -0.0001953500000000, 0.0001096500000000, 0.0007275500000000 ] - [ -0.0000326000000000, 0.0001033900000000, 0.0004102400000000 ] - [ 0.0000900400000000, 0.0001045300000000, 0.0006620300000000 ] - [ 0.0001541000000000, 0.0001006600000000, 0.0005096200000000 ] - [ -0.0000931600000000, -0.0003214000000000, -0.0014314300000000 ] - [ 0.0000495300000000, -0.0001075100000000, -0.0007855100000000 ] - [ 0.0001913700000000, -0.0001091900000000, 0.0007256800000000 ] - [ 0.0000362200000000, -0.0001034000000000, 0.0004108600000000 ] - [ 0.0011698200000000, 0.0005355500000000, -0.0029280600000000 ] - [ 0.0001927100000000, 0.0002163600000000, -0.0004361200000000 ] - [ 0.0001869600000000, -0.0002924200000000, -0.0008182700000000 ] - [ -0.0001225600000000, -0.0001025300000000, -0.0005451600000000 ] - [ -0.0000949400000000, -0.0001055600000000, 0.0006684200000000 ] - [ -0.0001472700000000, -0.0001021000000000, 0.0005014600000000 ] - [ 0.0007634700000000, 0.0000451700000000, 0.0001757200000000 ] - [ -0.0007223200000000, -0.0000024100000000, 0.0001007700000000 ] - [ 0.0028236200000000, -0.0001618400000000, -0.0014921200000000 ] - [ -0.0001269900000000, -0.0013009600000000, -0.0051228800000000 ] - [ -0.0006780800000000, 0.0007675800000000, -0.0036886800000000 ] - [ 0.0001238300000000, 0.0000098400000000, -0.0008778300000000 ] - [ -0.0001613100000000, -0.0001348100000000, 0.0036327000000000 ] - [ -0.0000013800000000, -0.0000045600000000, -0.0002452100000000 ] - [ -0.0000605100000000, 0.0000028400000000, 0.0009133000000000 ] - [ 0.0000767400000000, 0.0000119700000000, 0.0006710300000000 ] - [ -0.0000107400000000, 0.0000028200000000, 0.0008562300000000 ] - [ 0.0000097800000000, -0.0000007000000000, 0.0006590900000000 ] - [ -0.0000190000000000, -0.0000028400000000, 0.0007167600000000 ] - [ 0.0000175800000000, 0.0000041000000000, 0.0007626000000000 ] - [ -0.0002745900000000, 0.0000088500000000, 0.0007751500000000 ] - [ 0.0002597300000000, -0.0000308600000000, 0.0008006500000000 ] - [ -0.0713113900000000, -0.0616707400000000, -0.1448687200000000 ] - [ 0.0004830700000000, 0.0004707200000000, -0.0028628400000000 ] - [ -0.0000148100000000, -0.0000150200000000, 0.0028640700000000 ] - [ 0.0000164100000000, -0.0000118900000000, -0.0002298800000000 ] - [ 0.0004324900000000, 0.0003627800000000, 0.0015105800000000 ] - [ -0.0004787500000000, -0.0003631800000000, 0.0013736600000000 ] - [ 0.0005456600000000, 0.0000012600000000, -0.0040807200000000 ] - [ 0.0009699900000000, -0.0000958800000000, -0.0070350800000000 ] - [ 0.0000631700000000, 0.0000570200000000, 0.0015933400000000 ] - [ -0.0000652000000000, -0.0000583400000000, 0.0016258400000000 ] - [ -0.0006761800000000, 0.0006741900000000, 0.0011866000000000 ] - [ 0.0000037400000000, -0.0001098000000000, 0.0010369400000000 ] - [ -0.0001448600000000, -0.0002649700000000, 0.0017408200000000 ] - [ 0.0001357500000000, 0.0000979200000000, 0.0009324100000000 ] - [ -0.0000079100000000, 0.0000071700000000, 0.0017304000000000 ] - [ 0.0000107000000000, -0.0000091100000000, 0.0014748600000000 ] - [ -0.0489306800000000, -0.0457693900000000, -0.0726403500000000 ] - [ -0.0000015700000000, -0.0000993300000000, 0.0024518000000000 ] - [ 0.0000293600000000, -0.0000952100000000, -0.0026250900000000 ] - [ -0.0000157000000000, -0.0000037200000000, 0.0003232800000000 ] - [ -0.0008670900000000, 0.0001174300000000, -0.0013409900000000 ] - [ 0.0007693400000000, -0.0000464200000000, -0.0012564800000000 ] - [ -0.0010061300000000, -0.0002179300000000, 0.0036601400000000 ] - [ 0.0012793000000000, 0.0010028700000000, 0.0051580300000000 ] - [ 0.1326773900000000, 0.0992379400000000, 0.2721078800000000 ] - [ 0.0001735700000000, 0.0002110200000000, 0.0015399100000000 ] - [ 0.0009057700000000, -0.0001073500000000, -0.0013978600000000 ] - [ 0.0000236800000000, 0.0002101600000000, -0.0001940400000000 ] - [ -0.0008614400000000, 0.0001024700000000, -0.0013709400000000 ] - [ -0.0000473600000000, -0.0001994000000000, -0.0001920100000000 ] - [ 0.0017136600000000, 0.0016621000000000, 0.0263737300000000 ] - [ -0.0009911900000000, -0.0006127100000000, 0.0018509000000000 ] - [ 0.0000808700000000, 0.0000505700000000, -0.0008245800000000 ] - [ -0.0007455000000000, -0.0003095700000000, -0.0009009700000000 ] - [ -0.0024257400000000, 0.0005095700000000, 0.0042481000000000 ] - [ -0.0012158300000000, 0.0005022500000000, 0.0021716900000000 ] - [ 0.0011000300000000, -0.0004607600000000, 0.0026611800000000 ] - [ 0.0000294500000000, -0.0013081800000000, 0.0026482600000000 ] - [ -0.0000402400000000, -0.0000450300000000, -0.0008470300000000 ] - [ 0.0007214600000000, 0.0002848900000000, -0.0008504800000000 ] - [ 0.0000151900000000, -0.0000227700000000, -0.0015586200000000 ] - [ -0.0000163000000000, 0.0000220900000000, -0.0015921900000000 ] - [ 0.0001603300000000, -0.0001478500000000, -0.0011565100000000 ] - [ -0.0000572900000000, -0.0000086300000000, -0.0007316500000000 ] - [ -0.0000434500000000, 0.0002059800000000, -0.0020971600000000 ] - [ -0.0000440300000000, -0.0000266600000000, -0.0009095500000000 ] - [ 0.0000105100000000, 0.0000025600000000, -0.0016939000000000 ] - [ -0.0000105600000000, -0.0000008200000000, -0.0014431800000000 ] - [ -0.0002033100000000, -0.0004661100000000, -0.0005635600000000 ] - [ -0.0001377000000000, -0.0004234800000000, -0.0005648900000000 ] - [ 0.0011957800000000, -0.0002052000000000, -0.0010468700000000 ] - [ 0.0001124600000000, -0.0000005600000000, -0.0010515400000000 ] - [ 0.0008213400000000, 0.0002933300000000, 0.0073675500000000 ] - [ 0.0001006900000000, -0.0002393700000000, -0.0004828800000000 ] - [ 0.0002128100000000, 0.0004686400000000, -0.0005785400000000 ] - [ 0.0001291100000000, 0.0004228400000000, -0.0005492700000000 ] - [ 0.0000587200000000, -0.0004422900000000, -0.0016340000000000 ] - [ -0.0005273200000000, 0.0000059700000000, -0.0005676000000000 ] - [ 0.0002033700000000, -0.0004638500000000, -0.0006244800000000 ] - [ 0.0001402700000000, -0.0004194000000000, -0.0004926200000000 ] - [ -0.0001915600000000, 0.0004576200000000, -0.0006240300000000 ] - [ -0.0001573200000000, 0.0004295200000000, -0.0004964600000000 ] - [ 0.0012666300000000, 0.0002939700000000, -0.0016739000000000 ] - [ 0.0002780100000000, -0.0000516600000000, -0.0005257300000000 ]