# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bf20e85c-3f5e-49e7-9461-0c9418ef7ffb/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 SiO2 / P6_3/mmc (194) / materials id 559740](https://mdr.nims.go.jp/datasets/0b7d5dc9-f455-467c-93c7-a8ade4a1fa0c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.055390780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.027695390000000, 8.708223860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.255893790000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.431374830000000, 0.568625170000000, 0.603782770000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.862749670000000, 0.431374830000000, 0.103782770000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.137250330000000, 0.568625170000000, 0.603782770000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.431374830000000, 0.862749670000000, 0.603782770000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.862749670000000, 0.431374830000000, 0.396217230000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.568625170000000, 0.137250330000000, 0.396217230000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.431374830000000, 0.862749670000000, 0.896217230000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.568625170000000, 0.431374830000000, 0.396217230000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.568625170000000, 0.431374830000000, 0.103782770000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.431374830000000, 0.568625170000000, 0.896217230000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.137250330000000, 0.568625170000000, 0.896217230000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.568625170000000, 0.137250330000000, 0.103782770000000 ] mass: 28.085500 - symbol: O # 13 coordinates: [ 0.754231580000000, 0.245768420000000, 0.083998650000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.064222270000000, 0.532111140000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.245768420000000, 0.754231580000000, 0.916001350000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.754231580000000, 0.508463150000000, 0.083998650000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.508463150000000, 0.754231580000000, 0.583998650000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.467888860000000, 0.532111140000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.754231580000000, 0.245768420000000, 0.416001350000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.491536850000000, 0.245768420000000, 0.083998650000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.245768420000000, 0.491536850000000, 0.583998650000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.532111140000000, 0.467888860000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.754231580000000, 0.508463150000000, 0.416001350000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.532111140000000, 0.064222270000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.467888860000000, 0.935777730000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.245768420000000, 0.491536850000000, 0.916001350000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.508463150000000, 0.754231580000000, 0.916001350000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.935777730000000, 0.467888860000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.491536850000000, 0.245768420000000, 0.416001350000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.245768420000000, 0.754231580000000, 0.583998650000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.099449143437467, 0.057416989737331, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.114833979474662, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.097504909906053 ] # c*unit_cell: lattice: - [ 10.055390780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.027695390000000, 8.708223860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.255893790000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.431374830000000, 0.568625170000000, 0.603782770000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.862749670000000, 0.431374830000000, 0.103782770000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.137250330000000, 0.568625170000000, 0.603782770000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.431374830000000, 0.862749670000000, 0.603782770000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.862749670000000, 0.431374830000000, 0.396217230000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.568625170000000, 0.137250330000000, 0.396217230000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.431374830000000, 0.862749670000000, 0.896217230000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.568625170000000, 0.431374830000000, 0.396217230000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.568625170000000, 0.431374830000000, 0.103782770000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.431374830000000, 0.568625170000000, 0.896217230000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.137250330000000, 0.568625170000000, 0.896217230000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.568625170000000, 0.137250330000000, 0.103782770000000 ] mass: 28.085500 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.754231580000000, 0.245768420000000, 0.083998650000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.064222270000000, 0.532111140000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.245768420000000, 0.754231580000000, 0.916001350000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.754231580000000, 0.508463150000000, 0.083998650000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.508463150000000, 0.754231580000000, 0.583998650000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.467888860000000, 0.532111140000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.754231580000000, 0.245768420000000, 0.416001350000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.491536850000000, 0.245768420000000, 0.083998650000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.245768420000000, 0.491536850000000, 0.583998650000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.532111140000000, 0.467888860000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.754231580000000, 0.508463150000000, 0.416001350000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.532111140000000, 0.064222270000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.467888860000000, 0.935777730000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.245768420000000, 0.491536850000000, 0.916001350000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.508463150000000, 0.754231580000000, 0.916001350000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.935777730000000, 0.467888860000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.491536850000000, 0.245768420000000, 0.416001350000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.245768420000000, 0.754231580000000, 0.583998650000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 20.110781560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -10.055390780000000, 17.416447720000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.255893790000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.215687415000000, 0.284312585000000, 0.603782770000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.715687415000000, 0.284312585000000, 0.603782770000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.215687415000000, 0.784312585000000, 0.603782770000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.715687415000000, 0.784312585000000, 0.603782770000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.431374835000000, 0.215687415000000, 0.103782770000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.931374835000000, 0.215687415000000, 0.103782770000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.431374835000000, 0.715687415000000, 0.103782770000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.931374835000000, 0.715687415000000, 0.103782770000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.068625165000000, 0.284312585000000, 0.603782770000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.568625165000000, 0.284312585000000, 0.603782770000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.068625165000000, 0.784312585000000, 0.603782770000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.568625165000000, 0.784312585000000, 0.603782770000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.215687415000000, 0.431374835000000, 0.603782770000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.715687415000000, 0.431374835000000, 0.603782770000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.215687415000000, 0.931374835000000, 0.603782770000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.715687415000000, 0.931374835000000, 0.603782770000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.431374835000000, 0.215687415000000, 0.396217230000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.931374835000000, 0.215687415000000, 0.396217230000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.431374835000000, 0.715687415000000, 0.396217230000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.931374835000000, 0.715687415000000, 0.396217230000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.284312585000000, 0.068625165000000, 0.396217230000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.784312585000000, 0.068625165000000, 0.396217230000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.284312585000000, 0.568625165000000, 0.396217230000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.784312585000000, 0.568625165000000, 0.396217230000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.215687415000000, 0.431374835000000, 0.896217230000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.715687415000000, 0.431374835000000, 0.896217230000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.215687415000000, 0.931374835000000, 0.896217230000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.715687415000000, 0.931374835000000, 0.896217230000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.284312585000000, 0.215687415000000, 0.396217230000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.784312585000000, 0.215687415000000, 0.396217230000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.284312585000000, 0.715687415000000, 0.396217230000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.784312585000000, 0.715687415000000, 0.396217230000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.284312585000000, 0.215687415000000, 0.103782770000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.784312585000000, 0.215687415000000, 0.103782770000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.284312585000000, 0.715687415000000, 0.103782770000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.784312585000000, 0.715687415000000, 0.103782770000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.215687415000000, 0.284312585000000, 0.896217230000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.715687415000000, 0.284312585000000, 0.896217230000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.215687415000000, 0.784312585000000, 0.896217230000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.715687415000000, 0.784312585000000, 0.896217230000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.068625165000000, 0.284312585000000, 0.896217230000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.568625165000000, 0.284312585000000, 0.896217230000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.068625165000000, 0.784312585000000, 0.896217230000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.568625165000000, 0.784312585000000, 0.896217230000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.284312585000000, 0.068625165000000, 0.103782770000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.784312585000000, 0.068625165000000, 0.103782770000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.284312585000000, 0.568625165000000, 0.103782770000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 48 coordinates: [ 0.784312585000000, 0.568625165000000, 0.103782770000000 ] mass: 28.085500 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.377115790000000, 0.122884210000000, 0.083998650000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.877115790000000, 0.122884210000000, 0.083998650000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.377115790000000, 0.622884210000000, 0.083998650000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.877115790000000, 0.622884210000000, 0.083998650000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.032111135000000, 0.266055570000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.532111135000000, 0.266055570000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.032111135000000, 0.766055570000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.532111135000000, 0.766055570000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.122884210000000, 0.377115790000000, 0.916001350000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.622884210000000, 0.377115790000000, 0.916001350000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.122884210000000, 0.877115790000000, 0.916001350000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.622884210000000, 0.877115790000000, 0.916001350000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.377115790000000, 0.254231575000000, 0.083998650000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.877115790000000, 0.254231575000000, 0.083998650000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.377115790000000, 0.754231575000000, 0.083998650000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.877115790000000, 0.754231575000000, 0.083998650000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.254231575000000, 0.377115790000000, 0.583998650000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.754231575000000, 0.377115790000000, 0.583998650000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.254231575000000, 0.877115790000000, 0.583998650000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.754231575000000, 0.877115790000000, 0.583998650000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.233944430000000, 0.266055570000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.733944430000000, 0.266055570000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.233944430000000, 0.766055570000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.733944430000000, 0.766055570000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.377115790000000, 0.122884210000000, 0.416001350000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.877115790000000, 0.122884210000000, 0.416001350000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.377115790000000, 0.622884210000000, 0.416001350000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.877115790000000, 0.622884210000000, 0.416001350000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.245768425000000, 0.122884210000000, 0.083998650000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.745768425000000, 0.122884210000000, 0.083998650000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.245768425000000, 0.622884210000000, 0.083998650000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.745768425000000, 0.622884210000000, 0.083998650000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.122884210000000, 0.245768425000000, 0.583998650000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.622884210000000, 0.245768425000000, 0.583998650000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.122884210000000, 0.745768425000000, 0.583998650000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.622884210000000, 0.745768425000000, 0.583998650000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.266055570000000, 0.233944430000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.766055570000000, 0.233944430000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.266055570000000, 0.733944430000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.766055570000000, 0.733944430000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.377115790000000, 0.254231575000000, 0.416001350000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.877115790000000, 0.254231575000000, 0.416001350000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.377115790000000, 0.754231575000000, 0.416001350000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.877115790000000, 0.754231575000000, 0.416001350000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.266055570000000, 0.032111135000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.766055570000000, 0.032111135000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.266055570000000, 0.532111135000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.766055570000000, 0.532111135000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.233944430000000, 0.467888865000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.733944430000000, 0.467888865000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.233944430000000, 0.967888865000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.733944430000000, 0.967888865000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.122884210000000, 0.245768425000000, 0.916001350000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.622884210000000, 0.245768425000000, 0.916001350000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.122884210000000, 0.745768425000000, 0.916001350000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.622884210000000, 0.745768425000000, 0.916001350000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.254231575000000, 0.377115790000000, 0.916001350000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.754231575000000, 0.377115790000000, 0.916001350000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.254231575000000, 0.877115790000000, 0.916001350000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.754231575000000, 0.877115790000000, 0.916001350000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 121 coordinates: [ 0.467888865000000, 0.233944430000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.967888865000000, 0.233944430000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.467888865000000, 0.733944430000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.967888865000000, 0.733944430000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.245768425000000, 0.122884210000000, 0.416001350000000 ] mass: 15.999400 reduced_to: 125 - symbol: O # 126 coordinates: [ 0.745768425000000, 0.122884210000000, 0.416001350000000 ] mass: 15.999400 reduced_to: 125 - symbol: O # 127 coordinates: [ 0.245768425000000, 0.622884210000000, 0.416001350000000 ] mass: 15.999400 reduced_to: 125 - symbol: O # 128 coordinates: [ 0.745768425000000, 0.622884210000000, 0.416001350000000 ] mass: 15.999400 reduced_to: 125 - symbol: O # 129 coordinates: [ 0.122884210000000, 0.377115790000000, 0.583998650000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 130 coordinates: [ 0.622884210000000, 0.377115790000000, 0.583998650000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 131 coordinates: [ 0.122884210000000, 0.877115790000000, 0.583998650000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 132 coordinates: [ 0.622884210000000, 0.877115790000000, 0.583998650000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 133 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 134 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 135 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 136 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 137 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 138 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 139 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 140 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 141 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 141 - symbol: O # 142 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 141 - symbol: O # 143 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 141 - symbol: O # 144 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 141displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.4890974200000000, 0.0510427500000000, 0.0378142900000000 ] - [ 0.0051328300000000, -0.0009233800000000, 0.0000270300000000 ] - [ 0.0017796100000000, -0.0028584800000000, 0.0005523100000000 ] - [ -0.0002914700000000, 0.0013358300000000, 0.0011837800000000 ] - [ 0.0038302400000000, -0.0002831500000000, -0.0015532600000000 ] - [ 0.0038375400000000, 0.0019897500000000, 0.0024694100000000 ] - [ 0.0005021700000000, -0.0002825400000000, 0.0011090300000000 ] - [ -0.0001187300000000, 0.0000363300000000, 0.0011537200000000 ] - [ 0.0681189800000000, -0.0136074500000000, -0.0046123500000000 ] - [ 0.0054318900000000, 0.0014961000000000, 0.0027759600000000 ] - [ -0.0006283200000000, -0.0022520100000000, 0.0008996700000000 ] - [ -0.0006300000000000, 0.0005810100000000, 0.0008437300000000 ] - [ -0.0047714900000000, -0.0287340000000000, -0.0012808400000000 ] - [ 0.0027875900000000, 0.0013933100000000, 0.0008991300000000 ] - [ 0.0002112600000000, -0.0045050700000000, 0.0028062600000000 ] - [ 0.0003305900000000, 0.0028077000000000, 0.0003115200000000 ] - [ 0.0111551800000000, -0.0016320000000000, -0.0017965900000000 ] - [ 0.0111426200000000, 0.0055857300000000, 0.0079236000000000 ] - [ 0.0002667800000000, -0.0008821000000000, -0.0008230200000000 ] - [ -0.0001566200000000, 0.0000306000000000, -0.0011669700000000 ] - [ 0.0054270600000000, -0.0088889700000000, -0.0014656700000000 ] - [ 0.0034744600000000, 0.0027283600000000, -0.0008347000000000 ] - [ -0.0008079100000000, -0.0052862600000000, 0.0022240600000000 ] - [ 0.0003660200000000, 0.0002740000000000, -0.0011826200000000 ] - [ -0.0088645900000000, 0.0017676200000000, -0.0073428400000000 ] - [ 0.0023895700000000, 0.0011764100000000, -0.0007585800000000 ] - [ 0.0001735000000000, -0.0033205000000000, -0.0014593600000000 ] - [ 0.0002043200000000, 0.0024353000000000, -0.0008417300000000 ] - [ 0.0301295700000000, -0.0191182200000000, -0.0354201100000000 ] - [ 0.0053477800000000, 0.0003796400000000, -0.0013858800000000 ] - [ 0.0008500600000000, -0.0022171100000000, -0.0012559000000000 ] - [ -0.0011844300000000, 0.0012175100000000, -0.0006993800000000 ] - [ 0.0003488700000000, -0.0014768300000000, -0.0061869600000000 ] - [ 0.0033450500000000, 0.0001080100000000, 0.0021728500000000 ] - [ 0.0005960900000000, -0.0014791400000000, 0.0015375100000000 ] - [ -0.0011738700000000, 0.0011251200000000, 0.0007345000000000 ] - [ -0.0192069300000000, 0.0047597600000000, 0.0093880800000000 ] - [ 0.0044944000000000, -0.0008416900000000, -0.0003182600000000 ] - [ 0.0016088900000000, -0.0025072200000000, -0.0006211700000000 ] - [ -0.0002494400000000, 0.0011458300000000, -0.0012645700000000 ] - [ -0.0090294000000000, -0.0016702800000000, -0.0179763000000000 ] - [ 0.0040880300000000, 0.0010631300000000, -0.0011884400000000 ] - [ -0.0005769200000000, -0.0019822600000000, -0.0008356900000000 ] - [ -0.0005787300000000, 0.0005380100000000, -0.0010094300000000 ] - [ 0.0013139400000000, -0.0034450700000000, -0.0014740300000000 ] - [ 0.0019478400000000, 0.0011121000000000, 0.0018369000000000 ] - [ -0.0006471800000000, -0.0023138600000000, 0.0013898200000000 ] - [ 0.0003017100000000, 0.0002088900000000, 0.0011097500000000 ] - [ -0.0000688300000000, 0.0003843100000000, 0.0004639300000000 ] - [ -0.0007222900000000, -0.0020659000000000, -0.0004473900000000 ] - [ 0.0011923500000000, 0.0003154400000000, -0.0002476800000000 ] - [ 0.0005607600000000, -0.0004579600000000, -0.0001273900000000 ] - [ -0.0081133400000000, 0.0022054600000000, 0.0163268800000000 ] - [ -0.0016519300000000, -0.0003331500000000, -0.0005685900000000 ] - [ 0.0003202600000000, 0.0007018300000000, -0.0000574100000000 ] - [ 0.0002339100000000, -0.0001130400000000, 0.0000738100000000 ] - [ 0.0033713800000000, 0.0027210700000000, 0.0031258300000000 ] - [ -0.0023327500000000, -0.0008259300000000, 0.0001018600000000 ] - [ -0.0000937500000000, 0.0020257500000000, 0.0001369600000000 ] - [ -0.0009848100000000, -0.0003917400000000, 0.0001367100000000 ] - [ -0.0023259800000000, 0.0010611800000000, 0.0012122700000000 ] - [ -0.0026772500000000, 0.0005536300000000, -0.0004924200000000 ] - [ -0.0003337500000000, 0.0011752300000000, -0.0002076800000000 ] - [ 0.0004392600000000, 0.0006341600000000, -0.0001116400000000 ] - [ 0.0395092200000000, -0.0187513000000000, 0.0023066400000000 ] - [ -0.0009974800000000, 0.0009096800000000, 0.0000087300000000 ] - [ -0.0003203300000000, 0.0026961900000000, -0.0002901000000000 ] - [ 0.0010252200000000, -0.0008581600000000, -0.0000562900000000 ] - [ -0.0155273300000000, -0.0035648700000000, -0.0083316500000000 ] - [ -0.0046416100000000, -0.0013213200000000, -0.0024012600000000 ] - [ 0.0004145000000000, 0.0004978900000000, 0.0003296800000000 ] - [ 0.0001311800000000, 0.0000618300000000, 0.0000707900000000 ] - [ 0.0603952300000000, -0.0164703600000000, 0.0670418800000000 ] - [ -0.0017023500000000, 0.0003327200000000, 0.0000492100000000 ] - [ -0.0006609400000000, 0.0009431700000000, -0.0000166700000000 ] - [ 0.0000552100000000, -0.0003813900000000, 0.0000541700000000 ] - [ -0.0020566600000000, 0.0016903200000000, 0.0003359300000000 ] - [ -0.0026096000000000, -0.0040022300000000, -0.0010102300000000 ] - [ 0.0015742800000000, 0.0011897000000000, -0.0002292600000000 ] - [ 0.0005410500000000, -0.0004691900000000, 0.0001334700000000 ] - [ -0.0015932700000000, 0.0020342800000000, 0.0013095700000000 ] - [ -0.0018101200000000, -0.0004041100000000, -0.0003665300000000 ] - [ -0.0009936600000000, 0.0008065600000000, -0.0002272100000000 ] - [ -0.0005304900000000, -0.0009488300000000, -0.0001351100000000 ] - [ 0.1922194000000000, 0.0767988600000000, 0.0246049700000000 ] - [ -0.0035481300000000, -0.0008767300000000, -0.0002147700000000 ] - [ -0.0004178400000000, 0.0001021600000000, -0.0000507900000000 ] - [ 0.0002835500000000, -0.0012869000000000, -0.0001492800000000 ] - [ -0.0016959000000000, 0.0015123800000000, 0.0149397700000000 ] - [ -0.0014273300000000, -0.0000568200000000, -0.0006262800000000 ] - [ -0.0002143000000000, 0.0005972800000000, -0.0002170200000000 ] - [ 0.0004471900000000, -0.0004442100000000, -0.0000096300000000 ] - [ -0.0116042200000000, 0.0027897000000000, 0.0040241500000000 ] - [ -0.0055564500000000, 0.0002101700000000, -0.0009243000000000 ] - [ -0.0003278800000000, 0.0014170900000000, 0.0001359100000000 ] - [ 0.0004524400000000, 0.0006038700000000, 0.0000986500000000 ] - [ -0.0010605300000000, 0.0022898700000000, 0.0022121100000000 ] - [ -0.0007931000000000, -0.0006186700000000, -0.0006961800000000 ] - [ 0.0004275400000000, 0.0011103100000000, -0.0012143900000000 ] - [ -0.0001864900000000, -0.0000057000000000, 0.0000250800000000 ] - [ -0.0001776200000000, 0.0026139700000000, 0.0017146600000000 ] - [ -0.0003193000000000, -0.0012791300000000, -0.0007485000000000 ] - [ 0.0013278200000000, 0.0005816300000000, 0.0011369700000000 ] - [ -0.0004136200000000, -0.0004904700000000, -0.0002915500000000 ] - [ 0.0027619800000000, 0.0017073400000000, 0.0051120300000000 ] - [ -0.0007845000000000, -0.0005104800000000, -0.0000930600000000 ] - [ -0.0001055300000000, 0.0012208800000000, -0.0004591500000000 ] - [ -0.0001908900000000, -0.0009808900000000, 0.0002027000000000 ] - [ 0.0031131300000000, -0.0012892300000000, -0.0000187300000000 ] - [ -0.0024493300000000, 0.0008587900000000, -0.0015055300000000 ] - [ -0.0010200900000000, 0.0009972200000000, -0.0007952200000000 ] - [ 0.0006198300000000, -0.0005903900000000, 0.0004815200000000 ] - [ 0.0153293900000000, -0.0003894400000000, 0.0003689500000000 ] - [ -0.0029933500000000, -0.0008469100000000, 0.0000550600000000 ] - [ -0.0003767300000000, -0.0000202200000000, 0.0000615500000000 ] - [ 0.0002647800000000, -0.0012315800000000, 0.0001780300000000 ] - [ 0.0084682700000000, -0.0070611000000000, -0.0020756100000000 ] - [ -0.0007731300000000, 0.0008806300000000, 0.0000163000000000 ] - [ -0.0001646000000000, 0.0023015400000000, 0.0001229300000000 ] - [ 0.0010322200000000, -0.0006920700000000, 0.0001469500000000 ] - [ -0.0026290500000000, 0.0000795000000000, 0.0023087000000000 ] - [ -0.0018999200000000, -0.0009703200000000, -0.0034701100000000 ] - [ -0.0001477200000000, 0.0001171900000000, -0.0002118600000000 ] - [ -0.0000398100000000, 0.0000007100000000, 0.0000033600000000 ] - [ -0.0079259900000000, 0.0108664400000000, 0.0038228400000000 ] - [ -0.0024713900000000, -0.0006915400000000, 0.0001537800000000 ] - [ -0.0012630700000000, 0.0017265900000000, -0.0002589600000000 ] - [ -0.0005456900000000, -0.0009973000000000, 0.0001519500000000 ] - [ -0.0017750300000000, 0.0189599700000000, 0.0009317400000000 ] - [ -0.0027340200000000, -0.0010950800000000, -0.0003396700000000 ] - [ 0.0000253700000000, 0.0023754300000000, -0.0003069700000000 ] - [ -0.0010319400000000, -0.0004908500000000, -0.0000508500000000 ] - [ 0.1382530700000000, -0.0645351700000000, -0.1145797700000000 ] - [ -0.0030712500000000, 0.0009854700000000, 0.0017450200000000 ] - [ -0.0011850900000000, 0.0012137100000000, 0.0008915200000000 ] - [ 0.0006434600000000, -0.0006518600000000, -0.0005002000000000 ] - [ -0.0000161800000000, -0.0007646200000000, 0.0026610100000000 ] - [ -0.0026184700000000, -0.0009578300000000, 0.0017013100000000 ] - [ 0.0003762700000000, 0.0004466200000000, -0.0003075800000000 ] - [ 0.0000258700000000, -0.0000458900000000, -0.0000144600000000 ] - [ -0.0006976900000000, 0.0044714600000000, -0.0024391700000000 ] - [ -0.0005603700000000, -0.0018209700000000, 0.0009510900000000 ] - [ 0.0016944500000000, 0.0050102100000000, -0.0030132900000000 ] - [ -0.0004887100000000, -0.0005667900000000, 0.0003202200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.4989675800000000, -0.0405934200000000, -0.0288567500000000 ] - [ -0.0042929000000000, 0.0004409000000000, 0.0019350200000000 ] - [ -0.0009431600000000, 0.0023758900000000, 0.0014098900000000 ] - [ 0.0011256100000000, -0.0018158000000000, 0.0007793500000000 ] - [ -0.0030113800000000, 0.0007556200000000, 0.0035170000000000 ] - [ -0.0030042800000000, -0.0015150500000000, -0.0004985900000000 ] - [ 0.0003275300000000, 0.0007565300000000, 0.0008598800000000 ] - [ 0.0009514400000000, 0.0004443700000000, 0.0008142100000000 ] - [ -0.0695042000000000, 0.0129036900000000, 0.0065291400000000 ] - [ -0.0062511600000000, -0.0019727500000000, -0.0008070100000000 ] - [ -0.0002024500000000, 0.0017765500000000, 0.0010690200000000 ] - [ -0.0002039800000000, -0.0010591900000000, 0.0011237600000000 ] - [ 0.0049504200000000, 0.0298209600000000, 0.0032787700000000 ] - [ -0.0027847500000000, -0.0004295900000000, 0.0010686100000000 ] - [ -0.0002153400000000, 0.0054627100000000, -0.0008386000000000 ] - [ -0.0003322700000000, -0.0018493400000000, 0.0016567500000000 ] - [ -0.0102990500000000, 0.0020886700000000, -0.0001824900000000 ] - [ -0.0103115600000000, -0.0051104300000000, -0.0098956900000000 ] - [ 0.0005625000000000, 0.0013553300000000, -0.0011456800000000 ] - [ 0.0009894600000000, 0.0004504500000000, -0.0008008700000000 ] - [ -0.0054385200000000, 0.0079202700000000, -0.0005065700000000 ] - [ -0.0034697700000000, -0.0036889700000000, -0.0011331700000000 ] - [ 0.0008114600000000, 0.0043148300000000, -0.0041864400000000 ] - [ -0.0003625700000000, -0.0012281800000000, -0.0007871100000000 ] - [ 0.0088943600000000, -0.0008139500000000, 0.0053616800000000 ] - [ -0.0023885800000000, -0.0002146000000000, -0.0012078200000000 ] - [ -0.0001770700000000, 0.0042788400000000, -0.0005077400000000 ] - [ -0.0002062800000000, -0.0014771900000000, -0.0011268300000000 ] - [ -0.0309764300000000, 0.0194405600000000, 0.0331811900000000 ] - [ -0.0061799900000000, 0.0000996300000000, -0.0005784700000000 ] - [ -0.0016835000000000, 0.0026957600000000, -0.0007074100000000 ] - [ 0.0003496900000000, -0.0007319000000000, -0.0012634200000000 ] - [ -0.0012143800000000, 0.0019661300000000, 0.0081538300000000 ] - [ -0.0041771400000000, 0.0003719300000000, -0.0002087200000000 ] - [ -0.0014296100000000, 0.0019583500000000, 0.0004259100000000 ] - [ 0.0003392300000000, -0.0006397300000000, 0.0012281200000000 ] - [ 0.0200302100000000, -0.0052264100000000, -0.0113796000000000 ] - [ -0.0036562600000000, 0.0003592200000000, -0.0016430500000000 ] - [ -0.0007728300000000, 0.0020244500000000, -0.0013410700000000 ] - [ 0.0010833700000000, -0.0016265400000000, -0.0006984600000000 ] - [ 0.0082196900000000, 0.0012055400000000, 0.0160575500000000 ] - [ -0.0049144400000000, -0.0015409700000000, -0.0007723100000000 ] - [ -0.0002535900000000, 0.0015065000000000, -0.0011331400000000 ] - [ -0.0002551300000000, -0.0010163800000000, -0.0009580600000000 ] - [ -0.0013233300000000, 0.0024870800000000, 0.0034431000000000 ] - [ -0.0019435300000000, -0.0020727300000000, 0.0001315100000000 ] - [ 0.0006502600000000, 0.0013467600000000, 0.0005768500000000 ] - [ -0.0002985700000000, -0.0011634600000000, 0.0008591800000000 ] - [ 0.0014052800000000, -0.0011483400000000, -0.0007120900000000 ] - [ 0.0020517200000000, 0.0012985000000000, 0.0001986700000000 ] - [ 0.0001395800000000, -0.0010798500000000, -0.0000005500000000 ] - [ 0.0007687000000000, -0.0003126700000000, -0.0001209700000000 ] - [ 0.0085277100000000, -0.0019504800000000, -0.0163451500000000 ] - [ 0.0020481100000000, 0.0005759200000000, 0.0005629000000000 ] - [ 0.0000814700000000, -0.0004597300000000, 0.0000550300000000 ] - [ 0.0001691600000000, 0.0003564500000000, -0.0000761400000000 ] - [ -0.0047173000000000, -0.0019620500000000, -0.0028828100000000 ] - [ 0.0009994900000000, 0.0015927000000000, 0.0001451800000000 ] - [ -0.0012364200000000, -0.0012582100000000, 0.0001112100000000 ] - [ -0.0003450400000000, 0.0011604700000000, 0.0001115000000000 ] - [ 0.0023512600000000, 0.0004854000000000, -0.0014698000000000 ] - [ 0.0026817500000000, 0.0009918000000000, 0.0002378900000000 ] - [ 0.0003402200000000, 0.0003704200000000, -0.0000462400000000 ] - [ -0.0004336700000000, 0.0009085700000000, -0.0001418900000000 ] - [ -0.0377580700000000, 0.0182288800000000, -0.0024814000000000 ] - [ 0.0023302000000000, -0.0001321200000000, -0.0002624500000000 ] - [ 0.0016551700000000, -0.0019180200000000, 0.0000363700000000 ] - [ 0.0003091000000000, 0.0016352900000000, -0.0001974900000000 ] - [ 0.0154862300000000, 0.0035949100000000, 0.0083127900000000 ] - [ 0.0046354700000000, 0.0013233900000000, 0.0024028000000000 ] - [ -0.0004156300000000, -0.0004992300000000, -0.0003306000000000 ] - [ -0.0001292600000000, -0.0000604400000000, -0.0000695000000000 ] - [ -0.0613024500000000, 0.0164764000000000, -0.0664585700000000 ] - [ 0.0013126600000000, -0.0001080300000000, -0.0000498100000000 ] - [ 0.0002714500000000, -0.0007183600000000, 0.0000166500000000 ] - [ -0.0004440000000000, 0.0006052600000000, -0.0000541200000000 ] - [ 0.0033936800000000, -0.0024454800000000, -0.0000850400000000 ] - [ 0.0039396700000000, 0.0032350200000000, 0.0012587900000000 ] - [ -0.0002416200000000, -0.0019533200000000, 0.0004770700000000 ] - [ 0.0007882000000000, -0.0003014700000000, 0.0001149400000000 ] - [ 0.0002685700000000, -0.0028200300000000, -0.0015595500000000 ] - [ 0.0004740900000000, -0.0003716500000000, 0.0001191700000000 ] - [ -0.0003431100000000, -0.0015807500000000, -0.0000200600000000 ] - [ -0.0008041800000000, 0.0001690900000000, -0.0001122700000000 ] - [ -0.2042052000000000, -0.0844154500000000, -0.0266993400000000 ] - [ 0.0035371700000000, -0.0006674400000000, -0.0000321300000000 ] - [ 0.0004113100000000, -0.0016472900000000, -0.0001964500000000 ] - [ -0.0002884300000000, -0.0002583000000000, -0.0000978700000000 ] - [ 0.0021073500000000, -0.0017355300000000, -0.0149797300000000 ] - [ 0.0018150300000000, -0.0001671600000000, 0.0006259400000000 ] - [ 0.0006029200000000, -0.0008208200000000, 0.0002168300000000 ] - [ -0.0000579100000000, 0.0002183600000000, 0.0000096800000000 ] - [ 0.0116035700000000, -0.0012167800000000, -0.0037414100000000 ] - [ 0.0055566100000000, 0.0013363200000000, 0.0011714300000000 ] - [ 0.0003339600000000, 0.0001287300000000, 0.0001112600000000 ] - [ -0.0004471400000000, 0.0009391000000000, 0.0001483100000000 ] - [ 0.0010748500000000, -0.0018215000000000, -0.0022151600000000 ] - [ 0.0008016600000000, 0.0010884400000000, 0.0006934900000000 ] - [ -0.0004191100000000, -0.0006379800000000, 0.0012101900000000 ] - [ 0.0001954400000000, 0.0004737900000000, -0.0000270600000000 ] - [ 0.0001794600000000, -0.0026144100000000, -0.0017156300000000 ] - [ 0.0003188600000000, 0.0012800000000000, 0.0007489200000000 ] - [ -0.0013313900000000, -0.0005738800000000, -0.0011312600000000 ] - [ 0.0004130000000000, 0.0004879000000000, 0.0002898200000000 ] - [ -0.0028130500000000, -0.0021610900000000, -0.0050884300000000 ] - [ 0.0007739500000000, 0.0000397700000000, 0.0000944400000000 ] - [ 0.0000969300000000, -0.0016892900000000, 0.0004612900000000 ] - [ 0.0001812700000000, 0.0005117100000000, -0.0002002400000000 ] - [ -0.0030861100000000, 0.0012835900000000, 0.0000559600000000 ] - [ 0.0024472400000000, -0.0008576500000000, 0.0015038200000000 ] - [ 0.0010189800000000, -0.0009963000000000, 0.0007943200000000 ] - [ -0.0006193700000000, 0.0005894100000000, -0.0004810700000000 ] - [ -0.0153824200000000, -0.0011675700000000, -0.0001098600000000 ] - [ 0.0029842100000000, -0.0006978800000000, 0.0001976700000000 ] - [ 0.0003698400000000, -0.0015245100000000, 0.0001922700000000 ] - [ -0.0002699200000000, -0.0003129900000000, 0.0000756700000000 ] - [ -0.0071473100000000, 0.0078656300000000, 0.0023512600000000 ] - [ 0.0021065800000000, -0.0001033000000000, 0.0002303600000000 ] - [ 0.0014990100000000, -0.0015239100000000, 0.0001239100000000 ] - [ 0.0003024000000000, 0.0014691400000000, 0.0001002400000000 ] - [ 0.0022252600000000, -0.0003193000000000, -0.0022972000000000 ] - [ 0.0014976300000000, 0.0007283600000000, 0.0034718300000000 ] - [ -0.0002534700000000, -0.0003588400000000, 0.0002140300000000 ] - [ -0.0003629300000000, -0.0002448700000000, -0.0000009900000000 ] - [ 0.0066226600000000, -0.0116684900000000, -0.0035628700000000 ] - [ 0.0011350400000000, -0.0000845300000000, 0.0001003000000000 ] - [ -0.0000745600000000, -0.0024987600000000, 0.0005119400000000 ] - [ -0.0007886600000000, 0.0002170700000000, 0.0001022000000000 ] - [ 0.0004060600000000, -0.0182579200000000, -0.0011897200000000 ] - [ 0.0013988000000000, 0.0018602800000000, 0.0000914100000000 ] - [ -0.0013555600000000, -0.0016079400000000, 0.0000588000000000 ] - [ -0.0002982000000000, 0.0012595100000000, -0.0001973800000000 ] - [ -0.1347104700000000, 0.0614164500000000, 0.1090415100000000 ] - [ 0.0030684500000000, -0.0009840700000000, -0.0017429200000000 ] - [ 0.0011838100000000, -0.0012126700000000, -0.0008905300000000 ] - [ -0.0006430200000000, 0.0006506600000000, 0.0004996900000000 ] - [ 0.0000129300000000, 0.0007644700000000, -0.0026667200000000 ] - [ 0.0026210000000000, 0.0009599100000000, -0.0017044400000000 ] - [ -0.0003773800000000, -0.0004478400000000, 0.0003084900000000 ] - [ -0.0000241200000000, 0.0000471800000000, 0.0000132200000000 ] - [ 0.0007012500000000, -0.0044717100000000, 0.0024407500000000 ] - [ 0.0005597100000000, 0.0018216500000000, -0.0009514300000000 ] - [ -0.0017292000000000, -0.0049821800000000, 0.0029972000000000 ] - [ 0.0004877300000000, 0.0005636300000000, -0.0003182900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0272001000000000, -0.0157039800000000, -0.4876898100000000 ] - [ -0.0005379900000000, -0.0002964700000000, 0.0008973300000000 ] - [ -0.0000122400000000, 0.0006141500000000, 0.0008973300000000 ] - [ 0.0006199300000000, -0.0003579100000000, 0.0007861000000000 ] - [ 0.0019053700000000, -0.0001503100000000, 0.0045207000000000 ] - [ -0.0021272300000000, -0.0011400700000000, 0.0045222700000000 ] - [ 0.0005407900000000, 0.0011541400000000, 0.0012784600000000 ] - [ 0.0005858100000000, 0.0002853500000000, 0.0010864800000000 ] - [ 0.0051889000000000, -0.0007933100000000, -0.0062504300000000 ] - [ -0.0022098300000000, -0.0013096400000000, -0.0012207600000000 ] - [ -0.0002754400000000, 0.0004582900000000, 0.0008075900000000 ] - [ -0.0003306700000000, -0.0001898300000000, 0.0008075200000000 ] - [ 0.0032814800000000, -0.0040970600000000, -0.0062504300000000 ] - [ -0.0005346100000000, 0.0000094000000000, 0.0008075900000000 ] - [ 0.0000292700000000, 0.0025685900000000, -0.0012207600000000 ] - [ -0.0000009400000000, 0.0003812800000000, 0.0008075200000000 ] - [ -0.0084982100000000, 0.0016824900000000, -0.0000459100000000 ] - [ 0.0012237000000000, 0.0003283500000000, -0.0000382200000000 ] - [ 0.0002539200000000, 0.0001592700000000, -0.0007491600000000 ] - [ 0.0005991500000000, 0.0003614500000000, -0.0008728500000000 ] - [ -0.0057061800000000, 0.0065184200000000, -0.0000459100000000 ] - [ -0.0000109700000000, -0.0002995400000000, -0.0007491600000000 ] - [ 0.0003274900000000, -0.0012239300000000, -0.0000382200000000 ] - [ -0.0000134500000000, -0.0006996000000000, -0.0008728500000000 ] - [ -0.0106978800000000, 0.0140081900000000, -0.0044025500000000 ] - [ -0.0001697900000000, 0.0004117400000000, -0.0011302900000000 ] - [ 0.0002664400000000, 0.0008749000000000, -0.0010158300000000 ] - [ -0.0000769000000000, 0.0002632000000000, -0.0011306200000000 ] - [ -0.0345766600000000, 0.0199628400000000, 0.0371186600000000 ] - [ -0.0008212300000000, 0.0003249400000000, -0.0006161300000000 ] - [ -0.0006920200000000, 0.0005487400000000, -0.0006161300000000 ] - [ -0.0001349000000000, 0.0000778800000000, -0.0010026700000000 ] - [ 0.0067627400000000, -0.0039044700000000, 0.0232882400000000 ] - [ -0.0016111500000000, 0.0001950900000000, 0.0011094400000000 ] - [ -0.0009745300000000, 0.0012977500000000, 0.0011094400000000 ] - [ -0.0001700000000000, 0.0000981500000000, 0.0011663400000000 ] - [ -0.0098668100000000, 0.0056966000000000, 0.0744373600000000 ] - [ -0.0002463300000000, -0.0002073700000000, -0.0012957600000000 ] - [ 0.0000564200000000, 0.0003170100000000, -0.0012957600000000 ] - [ 0.0007008900000000, -0.0004046600000000, -0.0009629300000000 ] - [ -0.0174803900000000, 0.0022605400000000, -0.0044025500000000 ] - [ -0.0006244700000000, -0.0006682000000000, -0.0010158300000000 ] - [ -0.0004414700000000, -0.0000588300000000, -0.0011302900000000 ] - [ -0.0002663900000000, -0.0000650000000000, -0.0011306200000000 ] - [ 0.0010828600000000, -0.0015749400000000, 0.0045207000000000 ] - [ -0.0007291200000000, -0.0010454100000000, 0.0012784600000000 ] - [ -0.0000762800000000, 0.0024122700000000, 0.0045222700000000 ] - [ 0.0000457900000000, -0.0006500000000000, 0.0010864800000000 ] - [ 0.0002162400000000, -0.0001248500000000, -0.0010534000000000 ] - [ 0.0013973800000000, 0.0003711400000000, -0.0006296600000000 ] - [ 0.0003772800000000, -0.0013957400000000, -0.0006296600000000 ] - [ 0.0006534400000000, -0.0003772600000000, -0.0001573400000000 ] - [ -0.0002679700000000, 0.0007966200000000, 0.0082973700000000 ] - [ 0.0002059800000000, 0.0002881400000000, 0.0008026900000000 ] - [ 0.0001538300000000, -0.0000178800000000, 0.0002040900000000 ] - [ 0.0001578300000000, 0.0000513000000000, 0.0001358900000000 ] - [ 0.0034814300000000, -0.0020100000000000, 0.0009000200000000 ] - [ -0.0005967800000000, 0.0006187300000000, 0.0001532600000000 ] - [ -0.0008342300000000, 0.0002074600000000, 0.0001532600000000 ] - [ -0.0006492700000000, 0.0003748500000000, 0.0001520300000000 ] - [ -0.0017883400000000, 0.0014891700000000, -0.0038822800000000 ] - [ 0.0012567600000000, 0.0009330900000000, -0.0005981700000000 ] - [ 0.0001596900000000, 0.0004124500000000, -0.0001775300000000 ] - [ -0.0001436000000000, 0.0008004800000000, -0.0001743300000000 ] - [ 0.0023017200000000, -0.0259279400000000, 0.0368789100000000 ] - [ 0.0009598400000000, 0.0004389600000000, -0.0000906400000000 ] - [ 0.0010140900000000, -0.0004912000000000, 0.0001659900000000 ] - [ 0.0006026700000000, 0.0004710200000000, -0.0000661600000000 ] - [ -0.0002780500000000, -0.0001479400000000, 0.0003568700000000 ] - [ 0.0029194800000000, 0.0009219600000000, 0.0019159100000000 ] - [ -0.0001372300000000, -0.0001786400000000, -0.0000800700000000 ] - [ 0.0000138700000000, 0.0000023900000000, 0.0000138200000000 ] - [ 0.0736304500000000, -0.0425105600000000, 0.2176166700000000 ] - [ 0.0000977800000000, 0.0001064000000000, 0.0002199100000000 ] - [ -0.0000432600000000, -0.0001378800000000, 0.0002199100000000 ] - [ -0.0002675800000000, 0.0001544900000000, 0.0000932500000000 ] - [ 0.0032719200000000, -0.0018890400000000, -0.0000743900000000 ] - [ 0.0005026100000000, -0.0004337300000000, -0.0000380500000000 ] - [ 0.0006269300000000, -0.0002184100000000, -0.0000380500000000 ] - [ 0.0006600700000000, -0.0003810900000000, 0.0001031500000000 ] - [ -0.0021838300000000, 0.0008041600000000, -0.0038822800000000 ] - [ -0.0002773500000000, -0.0003445200000000, -0.0001775300000000 ] - [ -0.0001797000000000, -0.0015549300000000, -0.0005981700000000 ] - [ -0.0007650400000000, -0.0002758700000000, -0.0001743300000000 ] - [ 0.0236051100000000, 0.0109706200000000, 0.0368789100000000 ] - [ 0.0009324400000000, -0.0006326300000000, 0.0001659900000000 ] - [ 0.0000997700000000, -0.0010507300000000, -0.0000906400000000 ] - [ -0.0001065800000000, -0.0007574400000000, -0.0000661600000000 ] - [ 0.0028172900000000, -0.0016265600000000, -0.0188911400000000 ] - [ 0.0004903400000000, -0.0001239900000000, -0.0003248100000000 ] - [ 0.0003525400000000, -0.0003626500000000, -0.0003248100000000 ] - [ 0.0001122600000000, -0.0000648100000000, -0.0000808400000000 ] - [ 0.0139541300000000, -0.0004538200000000, -0.0040271000000000 ] - [ 0.0001112000000000, 0.0007870400000000, -0.0000149800000000 ] - [ 0.0001322100000000, 0.0007245800000000, 0.0000515100000000 ] - [ -0.0001578500000000, 0.0007626600000000, 0.0001139600000000 ] - [ 0.0008039300000000, -0.0008419900000000, -0.0034110500000000 ] - [ 0.0001117200000000, 0.0003196800000000, -0.0003497800000000 ] - [ -0.0001114100000000, 0.0003031100000000, -0.0016157800000000 ] - [ 0.0000234800000000, 0.0003153700000000, -0.0000934000000000 ] - [ -0.0002586600000000, -0.0002865800000000, -0.0008422500000000 ] - [ 0.0001272500000000, 0.0002233200000000, 0.0000741400000000 ] - [ 0.0013691600000000, -0.0048748500000000, -0.0024898200000000 ] - [ 0.0000175000000000, 0.0000842100000000, 0.0000340500000000 ] - [ -0.0008238800000000, -0.0001662400000000, 0.0082973700000000 ] - [ 0.0000924000000000, -0.0001242800000000, 0.0002040900000000 ] - [ -0.0001465500000000, -0.0003224500000000, 0.0008026900000000 ] - [ 0.0000344900000000, -0.0001623300000000, 0.0001358900000000 ] - [ -0.0102869500000000, 0.0059391700000000, -0.0208017000000000 ] - [ 0.0005348900000000, -0.0001500700000000, 0.0002839800000000 ] - [ 0.0003974100000000, -0.0003881900000000, 0.0002839800000000 ] - [ -0.0001953400000000, 0.0001127800000000, -0.0001503700000000 ] - [ 0.0177897600000000, -0.0009779500000000, -0.0095176900000000 ] - [ 0.0003852800000000, -0.0006967600000000, 0.0001646100000000 ] - [ 0.0001119700000000, -0.0009085200000000, 0.0001822700000000 ] - [ -0.0001497100000000, -0.0008011900000000, 0.0001436200000000 ] - [ 0.0097418100000000, -0.0149174100000000, -0.0095176900000000 ] - [ 0.0008427800000000, 0.0003572900000000, 0.0001822700000000 ] - [ 0.0007960500000000, 0.0000147200000000, 0.0001646100000000 ] - [ 0.0006189900000000, 0.0005302500000000, 0.0001436200000000 ] - [ 0.0011311500000000, -0.0002752300000000, -0.0034110500000000 ] - [ -0.0003182100000000, -0.0000550700000000, -0.0016157800000000 ] - [ -0.0002209900000000, -0.0002565900000000, -0.0003497800000000 ] - [ -0.0002613800000000, -0.0001780200000000, -0.0000934000000000 ] - [ 0.0073700800000000, -0.0118577200000000, -0.0040271000000000 ] - [ -0.0005614100000000, -0.0004767900000000, 0.0000515100000000 ] - [ -0.0006259900000000, -0.0004898200000000, -0.0000149800000000 ] - [ -0.0007394100000000, -0.0002446300000000, 0.0001139600000000 ] - [ -0.0033995700000000, 0.0019627400000000, 0.0020367800000000 ] - [ -0.0001372500000000, 0.0009949500000000, 0.0001938000000000 ] - [ -0.0009302800000000, -0.0003786100000000, 0.0001938000000000 ] - [ -0.0006565900000000, 0.0003790800000000, -0.0000725100000000 ] - [ -0.1079543800000000, 0.0623274900000000, 0.1371256800000000 ] - [ 0.0004187900000000, -0.0001281100000000, -0.0002404300000000 ] - [ 0.0003203400000000, -0.0002986300000000, -0.0002404300000000 ] - [ -0.0001827400000000, 0.0001055100000000, 0.0001449600000000 ] - [ 0.0049063300000000, 0.0012517000000000, -0.0024898200000000 ] - [ 0.0001188500000000, 0.0003673000000000, -0.0008422500000000 ] - [ -0.0000641700000000, -0.0000572600000000, 0.0000340500000000 ] - [ -0.0001297700000000, -0.0002218600000000, 0.0000741400000000 ] - [ 0.0006613000000000, -0.0029893200000000, 0.0019159100000000 ] - [ 0.0000048600000000, -0.0000132100000000, 0.0000138200000000 ] - [ -0.0000109000000000, 0.0003147700000000, 0.0003568700000000 ] - [ 0.0000860900000000, 0.0002081600000000, -0.0000800700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0394021800000000, 0.0227488600000000, 0.4791134200000000 ] - [ 0.0013698900000000, -0.0001852500000000, 0.0010655000000000 ] - [ 0.0008453800000000, -0.0010937300000000, 0.0010655000000000 ] - [ 0.0002152200000000, -0.0001242600000000, 0.0011765000000000 ] - [ -0.0010626400000000, 0.0006244700000000, -0.0025461900000000 ] - [ 0.0029429800000000, 0.0016104300000000, -0.0025448900000000 ] - [ 0.0002914900000000, -0.0006712300000000, 0.0006909900000000 ] - [ 0.0002462400000000, 0.0001920900000000, 0.0008818700000000 ] - [ -0.0059528900000000, 0.0003745800000000, 0.0082263100000000 ] - [ 0.0013728900000000, 0.0008302200000000, 0.0031863100000000 ] - [ -0.0005552500000000, -0.0009331700000000, 0.0011605700000000 ] - [ -0.0005002200000000, -0.0002877700000000, 0.0011605100000000 ] - [ -0.0033008400000000, 0.0049680600000000, 0.0082263100000000 ] - [ 0.0005305200000000, 0.0009474500000000, 0.0011605700000000 ] - [ -0.0000325500000000, -0.0016040700000000, 0.0031863100000000 ] - [ -0.0000009000000000, 0.0005770900000000, 0.0011605100000000 ] - [ 0.0093208200000000, -0.0012033100000000, -0.0019174700000000 ] - [ -0.0003903000000000, 0.0001527600000000, -0.0019097800000000 ] - [ 0.0005765500000000, 0.0003176500000000, -0.0012172800000000 ] - [ 0.0002329000000000, 0.0001161700000000, -0.0010948700000000 ] - [ 0.0057025100000000, -0.0074704100000000, -0.0019174700000000 ] - [ 0.0000131800000000, -0.0006581300000000, -0.0012172800000000 ] - [ -0.0003274500000000, 0.0002616300000000, -0.0019097800000000 ] - [ 0.0000158500000000, -0.0002597800000000, -0.0010948700000000 ] - [ 0.0106316200000000, -0.0129765900000000, 0.0023954400000000 ] - [ 0.0001666100000000, 0.0005464200000000, -0.0008390200000000 ] - [ -0.0002689100000000, 0.0000852700000000, -0.0009557500000000 ] - [ 0.0000746900000000, 0.0006943400000000, -0.0008392800000000 ] - [ 0.0340244900000000, -0.0196440500000000, -0.0390894500000000 ] - [ -0.0000138500000000, 0.0001577000000000, -0.0013448500000000 ] - [ -0.0001435000000000, -0.0000668500000000, -0.0013448500000000 ] - [ -0.0006988400000000, 0.0004034800000000, -0.0009600900000000 ] - [ -0.0075781900000000, 0.0043752700000000, -0.0213549300000000 ] - [ 0.0007704200000000, 0.0002864900000000, 0.0008543300000000 ] - [ 0.0001371000000000, -0.0008104500000000, 0.0008543300000000 ] - [ -0.0006637800000000, 0.0003832300000000, 0.0007970200000000 ] - [ 0.0108988600000000, -0.0062924600000000, -0.0758651000000000 ] - [ 0.0010784500000000, -0.0002740200000000, -0.0006690300000000 ] - [ 0.0007765300000000, -0.0007969500000000, -0.0006690300000000 ] - [ 0.0001347200000000, -0.0000777800000000, -0.0010005400000000 ] - [ 0.0165538600000000, -0.0027189500000000, 0.0023954400000000 ] - [ -0.0002083000000000, 0.0001902500000000, -0.0009557500000000 ] - [ -0.0003899100000000, -0.0004175000000000, -0.0008390200000000 ] - [ -0.0005639700000000, -0.0004118600000000, -0.0008392800000000 ] - [ -0.0010721300000000, 0.0006080400000000, -0.0025461900000000 ] - [ 0.0007270500000000, 0.0000831700000000, 0.0006909900000000 ] - [ 0.0000768100000000, -0.0033539100000000, -0.0025448900000000 ] - [ -0.0000432400000000, -0.0003093000000000, 0.0008818700000000 ] - [ 0.0011115600000000, -0.0006417600000000, 0.0008033700000000 ] - [ -0.0000620500000000, -0.0011353400000000, 0.0003800000000000 ] - [ 0.0009522100000000, 0.0006214000000000, 0.0003800000000000 ] - [ 0.0006768100000000, -0.0003907600000000, -0.0000912100000000 ] - [ 0.0006580600000000, -0.0005545300000000, -0.0082379400000000 ] - [ 0.0001964500000000, -0.0000453600000000, -0.0008003300000000 ] - [ 0.0002467000000000, 0.0002593500000000, -0.0002035000000000 ] - [ 0.0002427800000000, 0.0001908900000000, -0.0001352000000000 ] - [ -0.0047938700000000, 0.0027677400000000, -0.0006413200000000 ] - [ -0.0007332300000000, 0.0001502000000000, 0.0000958300000000 ] - [ -0.0004966900000000, 0.0005598900000000, 0.0000958300000000 ] - [ -0.0006813600000000, 0.0003933800000000, 0.0000967700000000 ] - [ 0.0017828500000000, 0.0000584300000000, 0.0036335900000000 ] - [ -0.0012439500000000, 0.0006119600000000, 0.0003464600000000 ] - [ -0.0001528500000000, 0.0011303000000000, -0.0000734300000000 ] - [ 0.0001491500000000, 0.0007442600000000, -0.0000765000000000 ] - [ -0.0006600300000000, 0.0255393000000000, -0.0367094800000000 ] - [ 0.0003755100000000, 0.0003385700000000, -0.0001599600000000 ] - [ 0.0003221400000000, 0.0012664200000000, -0.0004163900000000 ] - [ 0.0007317000000000, 0.0003066800000000, -0.0001844700000000 ] - [ 0.0002457600000000, 0.0001423100000000, -0.0003851500000000 ] - [ -0.0029134500000000, -0.0009207300000000, -0.0019133400000000 ] - [ 0.0001365400000000, 0.0001779500000000, 0.0000794600000000 ] - [ -0.0000139300000000, -0.0000023300000000, -0.0000142300000000 ] - [ -0.0686090300000000, 0.0396114400000000, -0.2043947800000000 ] - [ -0.0004850900000000, 0.0001176000000000, -0.0002190400000000 ] - [ -0.0003443900000000, 0.0003613000000000, -0.0002190400000000 ] - [ -0.0001206700000000, 0.0000696700000000, -0.0000928600000000 ] - [ -0.0019368300000000, 0.0011182300000000, 0.0003217700000000 ] - [ 0.0008268900000000, -0.0003357300000000, 0.0002831800000000 ] - [ 0.0007042000000000, -0.0005482400000000, 0.0002831800000000 ] - [ 0.0006701900000000, -0.0003869300000000, 0.0001451100000000 ] - [ 0.0008408300000000, -0.0015732100000000, 0.0036335900000000 ] - [ -0.0010552900000000, -0.0004327700000000, -0.0000734300000000 ] - [ -0.0011519500000000, 0.0007713100000000, 0.0003464600000000 ] - [ -0.0005699700000000, -0.0005012900000000, -0.0000765000000000 ] - [ -0.0224477000000000, -0.0121980400000000, -0.0367094800000000 ] - [ -0.0009356800000000, -0.0009121900000000, -0.0004163900000000 ] - [ -0.0001054600000000, -0.0004944800000000, -0.0001599600000000 ] - [ 0.0001002600000000, -0.0007870100000000, -0.0001844700000000 ] - [ -0.0024753200000000, 0.0014291300000000, 0.0189161400000000 ] - [ -0.0001014800000000, -0.0001000400000000, 0.0003227600000000 ] - [ 0.0000358900000000, 0.0001379100000000, 0.0003227600000000 ] - [ 0.0002750600000000, -0.0001588100000000, 0.0000805000000000 ] - [ -0.0139133700000000, 0.0020087100000000, 0.0042537100000000 ] - [ -0.0001067700000000, 0.0007567800000000, 0.0002625800000000 ] - [ -0.0001254000000000, 0.0008202500000000, 0.0001986800000000 ] - [ 0.0001633300000000, 0.0007817200000000, 0.0001365100000000 ] - [ -0.0007926100000000, 0.0013073600000000, 0.0034008400000000 ] - [ -0.0001017100000000, 0.0001489000000000, 0.0003477000000000 ] - [ 0.0001224300000000, 0.0001592400000000, 0.0016064200000000 ] - [ -0.0000141500000000, 0.0001527500000000, 0.0000930200000000 ] - [ 0.0002576100000000, 0.0002879100000000, 0.0008425200000000 ] - [ -0.0001266600000000, -0.0002218500000000, -0.0000732800000000 ] - [ -0.0013628200000000, 0.0048564500000000, 0.0024866200000000 ] - [ -0.0000174400000000, -0.0000836700000000, -0.0000336700000000 ] - [ 0.0008092700000000, -0.0002926300000000, -0.0082379400000000 ] - [ -0.0001012500000000, -0.0003433200000000, -0.0002035000000000 ] - [ 0.0001375000000000, -0.0001474500000000, -0.0008003300000000 ] - [ -0.0000439200000000, -0.0003057000000000, -0.0001352000000000 ] - [ 0.0102846600000000, -0.0059378500000000, 0.0208844600000000 ] - [ -0.0005324600000000, 0.0001492900000000, -0.0002826200000000 ] - [ -0.0003955200000000, 0.0003864700000000, -0.0002826200000000 ] - [ 0.0001947700000000, -0.0001124500000000, 0.0001500000000000 ] - [ -0.0177443700000000, -0.0005777500000000, 0.0097307800000000 ] - [ -0.0003899100000000, -0.0008479600000000, 0.0000866900000000 ] - [ -0.0001174700000000, -0.0006371200000000, 0.0000688300000000 ] - [ 0.0001430900000000, -0.0007434400000000, 0.0001073100000000 ] - [ -0.0083718400000000, 0.0156559500000000, 0.0097307800000000 ] - [ 0.0004930300000000, 0.0004202900000000, 0.0000688300000000 ] - [ 0.0005394000000000, 0.0007616600000000, 0.0000866900000000 ] - [ 0.0007153800000000, 0.0002478000000000, 0.0001073100000000 ] - [ -0.0015285100000000, 0.0000327400000000, 0.0034008400000000 ] - [ -0.0000766900000000, -0.0001856500000000, 0.0016064200000000 ] - [ -0.0001798000000000, 0.0000136300000000, 0.0003477000000000 ] - [ -0.0001393500000000, -0.0000641200000000, 0.0000930200000000 ] - [ -0.0086962800000000, 0.0110449800000000, 0.0042537100000000 ] - [ -0.0007730600000000, -0.0003015300000000, 0.0001986800000000 ] - [ -0.0007087800000000, -0.0002859200000000, 0.0002625800000000 ] - [ -0.0005953300000000, -0.0005323000000000, 0.0001365100000000 ] - [ 0.0020107600000000, -0.0011609200000000, -0.0022885600000000 ] - [ -0.0011914900000000, -0.0002249400000000, -0.0004419600000000 ] - [ -0.0004009400000000, 0.0011443300000000, -0.0004419600000000 ] - [ -0.0006742200000000, 0.0003892600000000, -0.0001760000000000 ] - [ 0.1137221700000000, -0.0656575200000000, -0.1411571700000000 ] - [ -0.0004176200000000, 0.0001275500000000, 0.0002394500000000 ] - [ -0.0003192700000000, 0.0002978900000000, 0.0002394500000000 ] - [ 0.0001822800000000, -0.0001052400000000, -0.0001447300000000 ] - [ -0.0048872200000000, -0.0012479900000000, 0.0024866200000000 ] - [ -0.0001205300000000, -0.0003670500000000, 0.0008425200000000 ] - [ 0.0000637400000000, 0.0000569400000000, -0.0000336700000000 ] - [ 0.0001288000000000, 0.0002206200000000, -0.0000732800000000 ] - [ -0.0006593500000000, 0.0029834900000000, -0.0019133400000000 ] - [ -0.0000049400000000, 0.0000132300000000, -0.0000142300000000 ] - [ -0.0000003600000000, -0.0002839900000000, -0.0003851500000000 ] - [ -0.0000858400000000, -0.0002072200000000, 0.0000794600000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003207400000000, 0.0005240200000000, 0.0005354600000000 ] - [ -0.0009634200000000, -0.0006481500000000, 0.0017102900000000 ] - [ 0.0009435700000000, -0.0008165500000000, 0.0006957700000000 ] - [ 0.0003140600000000, -0.0003127000000000, 0.0009701300000000 ] - [ 0.0389502000000000, 0.0113328000000000, 0.0023844000000000 ] - [ -0.0012447800000000, 0.0000846800000000, 0.0012761100000000 ] - [ 0.0007728600000000, 0.0007125700000000, 0.0009198800000000 ] - [ -0.0005685700000000, -0.0011271800000000, 0.0013291400000000 ] - [ -0.0015572300000000, -0.0001769700000000, 0.0005959600000000 ] - [ -0.0013377700000000, -0.0013357600000000, 0.0024985800000000 ] - [ -0.0007399600000000, -0.0013760500000000, 0.0005000000000000 ] - [ -0.0002793900000000, 0.0000716400000000, 0.0010818900000000 ] - [ -0.0004068700000000, 0.0009215100000000, 0.0007517700000000 ] - [ -0.0006555500000000, -0.0009017700000000, 0.0017472600000000 ] - [ 0.0007146200000000, -0.0009949300000000, 0.0007154000000000 ] - [ -0.0003167800000000, 0.0007766000000000, 0.0009357800000000 ] - [ 0.0081996600000000, 0.0041903200000000, -0.0099868000000000 ] - [ -0.0010210400000000, 0.0001018400000000, -0.0011594800000000 ] - [ 0.0007798800000000, 0.0006427100000000, -0.0009363800000000 ] - [ -0.0004130100000000, -0.0009282900000000, -0.0011122800000000 ] - [ 0.0054416200000000, 0.0056035800000000, 0.0077082500000000 ] - [ -0.0010145300000000, -0.0001984400000000, -0.0010824700000000 ] - [ 0.0001712900000000, -0.0000409300000000, -0.0010445900000000 ] - [ -0.0003153500000000, -0.0020905700000000, -0.0007255200000000 ] - [ -0.0007730900000000, 0.0013779600000000, -0.0010071800000000 ] - [ -0.0017283000000000, -0.0022840300000000, -0.0010514200000000 ] - [ 0.0020517900000000, -0.0053872200000000, -0.0068695300000000 ] - [ -0.0003859600000000, 0.0007938900000000, -0.0008957300000000 ] - [ 0.0036107100000000, 0.0025712600000000, 0.0031500100000000 ] - [ -0.0020796400000000, 0.0005890500000000, -0.0009143700000000 ] - [ 0.0001523400000000, 0.0003250300000000, -0.0011502600000000 ] - [ -0.0007365200000000, -0.0005320500000000, -0.0009654900000000 ] - [ -0.0015947400000000, 0.0187182300000000, 0.0036840700000000 ] - [ -0.0024798000000000, 0.0006387700000000, 0.0004556900000000 ] - [ 0.0002707500000000, 0.0003571800000000, 0.0012452100000000 ] - [ -0.0007830700000000, -0.0006305800000000, 0.0009727700000000 ] - [ -0.0023062200000000, 0.0018219500000000, -0.0035819300000000 ] - [ -0.0028492500000000, -0.0010844500000000, -0.0008188000000000 ] - [ 0.0013233900000000, -0.0014390500000000, -0.0009426300000000 ] - [ 0.0002945200000000, -0.0003239600000000, -0.0009766200000000 ] - [ -0.0022166000000000, -0.0000342300000000, -0.0008782000000000 ] - [ -0.0076682000000000, -0.0047318000000000, 0.0070278500000000 ] - [ -0.0010075100000000, -0.0025338500000000, -0.0009426600000000 ] - [ -0.0002947100000000, 0.0001188300000000, -0.0010560800000000 ] - [ 0.1686107300000000, 0.0917709100000000, -0.0198742200000000 ] - [ -0.0011999300000000, -0.0001354700000000, 0.0010231700000000 ] - [ 0.0001698100000000, 0.0000588100000000, 0.0011737300000000 ] - [ -0.0003547100000000, -0.0024170100000000, 0.0003974800000000 ] - [ -0.2340935600000000, -0.1466708800000000, 0.0198222200000000 ] - [ 0.0013306800000000, -0.0002229300000000, -0.0001771000000000 ] - [ 0.0004565900000000, -0.0007299900000000, -0.0001398800000000 ] - [ 0.0012061200000000, 0.0006863700000000, -0.0000936500000000 ] - [ 0.0006975600000000, 0.0000976300000000, 0.0002004000000000 ] - [ 0.0007151800000000, 0.0007133600000000, -0.0029719100000000 ] - [ 0.0004079400000000, 0.0007043700000000, 0.0003594500000000 ] - [ 0.0001544300000000, 0.0000080600000000, -0.0000141500000000 ] - [ -0.0002005300000000, 0.0002120300000000, 0.0001153000000000 ] - [ 0.0016228000000000, 0.0038582100000000, -0.0008644900000000 ] - [ 0.0000138400000000, 0.0029252000000000, 0.0008991000000000 ] - [ -0.0005929800000000, 0.0001672200000000, 0.0000979300000000 ] - [ -0.0052914800000000, -0.0123207800000000, -0.0008579700000000 ] - [ 0.0012543400000000, 0.0007603600000000, -0.0001050200000000 ] - [ -0.0003383100000000, 0.0005577300000000, -0.0001303800000000 ] - [ 0.0004846100000000, 0.0012033400000000, -0.0001768700000000 ] - [ 0.0009687100000000, -0.0001542600000000, -0.0000185100000000 ] - [ 0.0009665100000000, 0.0008057500000000, -0.0003058500000000 ] - [ 0.0000435400000000, 0.0010584300000000, 0.0000066800000000 ] - [ 0.0008334300000000, 0.0003157500000000, -0.0001370300000000 ] - [ 0.0007895500000000, 0.0002415100000000, 0.0004683100000000 ] - [ -0.0005641300000000, -0.0003282200000000, 0.0011909600000000 ] - [ 0.0005726800000000, 0.0005759800000000, 0.0004599200000000 ] - [ -0.0002056200000000, -0.0001903600000000, -0.0001511300000000 ] - [ 0.0001392800000000, -0.0003047800000000, 0.0010103900000000 ] - [ 0.0005853400000000, 0.0002540500000000, -0.0006001200000000 ] - [ -0.0004586400000000, 0.0004047600000000, 0.0002352700000000 ] - [ -0.0001444300000000, 0.0001631200000000, 0.0000017700000000 ] - [ -0.0035681400000000, -0.0045471000000000, 0.0007881500000000 ] - [ 0.0012327000000000, -0.0002360400000000, 0.0001615500000000 ] - [ 0.0004648100000000, -0.0006810200000000, 0.0001234000000000 ] - [ 0.0011348300000000, 0.0005390300000000, 0.0001087400000000 ] - [ 0.0273755600000000, -0.0067505100000000, -0.0030363600000000 ] - [ 0.0001674500000000, -0.0008525100000000, -0.0000477100000000 ] - [ -0.0007567900000000, -0.0004909800000000, -0.0001736400000000 ] - [ -0.0007576100000000, 0.0003971000000000, -0.0000549600000000 ] - [ 0.0007108900000000, -0.0009509700000000, -0.0000267100000000 ] - [ 0.0009733300000000, -0.0005164500000000, -0.0004115800000000 ] - [ -0.0001214800000000, -0.0004720700000000, -0.0000366500000000 ] - [ -0.0000037700000000, -0.0007966200000000, -0.0001302100000000 ] - [ -0.0001621700000000, -0.0027699500000000, -0.0042422200000000 ] - [ 0.0008681100000000, -0.0002073600000000, 0.0001685000000000 ] - [ -0.0000003200000000, -0.0001498600000000, -0.0000279700000000 ] - [ 0.0002888500000000, 0.0001414700000000, -0.0000015100000000 ] - [ -0.0052473500000000, 0.0000137000000000, 0.0006288200000000 ] - [ 0.0010830500000000, 0.0007599800000000, 0.0001437900000000 ] - [ -0.0003146400000000, 0.0006086600000000, 0.0001297400000000 ] - [ 0.0004213400000000, 0.0011409500000000, 0.0001388000000000 ] - [ 0.0007814500000000, 0.0054852800000000, -0.0114993100000000 ] - [ 0.0003524000000000, 0.0001283700000000, 0.0000343200000000 ] - [ -0.0000280000000000, 0.0000759200000000, -0.0000488900000000 ] - [ 0.0001289900000000, 0.0008243200000000, 0.0001028600000000 ] - [ 0.0003904500000000, 0.0123519200000000, 0.0064134300000000 ] - [ 0.0002573000000000, -0.0002273000000000, -0.0001305500000000 ] - [ 0.0000808300000000, -0.0004736000000000, -0.0002600200000000 ] - [ 0.0002754500000000, 0.0015867300000000, 0.0008912800000000 ] - [ 0.0001663600000000, -0.0004694500000000, 0.0001926800000000 ] - [ 0.0003828400000000, 0.0005094300000000, -0.0005820800000000 ] - [ -0.0004963100000000, 0.0003404000000000, 0.0016739900000000 ] - [ 0.0001404400000000, -0.0003374400000000, -0.0000152300000000 ] - [ 0.0025423500000000, -0.0036296600000000, 0.0024799500000000 ] - [ 0.0014728300000000, -0.0003205900000000, 0.0007413000000000 ] - [ -0.0005762400000000, 0.0003007200000000, -0.0003815600000000 ] - [ 0.0000675800000000, 0.0001537100000000, -0.0000057600000000 ] - [ 0.0014830000000000, -0.0011571300000000, 0.0004562500000000 ] - [ 0.0030981500000000, 0.0000596900000000, -0.0008003700000000 ] - [ -0.0002322400000000, -0.0001701800000000, 0.0001303900000000 ] - [ 0.0000076200000000, -0.0008033300000000, 0.0001319100000000 ] - [ 0.0014815400000000, -0.0008160400000000, 0.0004278500000000 ] - [ 0.0014797000000000, 0.0011629400000000, 0.0001095800000000 ] - [ -0.0007923400000000, 0.0021902000000000, 0.0005798900000000 ] - [ 0.0008601800000000, 0.0003134200000000, 0.0001344500000000 ] - [ -0.0055824400000000, 0.0112227800000000, 0.0154226100000000 ] - [ 0.0003374700000000, -0.0000735900000000, -0.0000266100000000 ] - [ -0.0003286400000000, -0.0002797700000000, 0.0000041200000000 ] - [ 0.0001142500000000, 0.0003341600000000, -0.0000664900000000 ] - [ -0.0017273200000000, -0.0020448300000000, -0.0016292400000000 ] - [ 0.0000058100000000, -0.0007970800000000, 0.0001339100000000 ] - [ -0.0007452600000000, -0.0004719700000000, 0.0001478300000000 ] - [ -0.0007457100000000, 0.0002916700000000, 0.0000992700000000 ] - [ -0.0003786900000000, 0.0003302200000000, -0.0000506000000000 ] - [ -0.0001425600000000, 0.0014197700000000, -0.0004561500000000 ] - [ -0.0005190200000000, 0.0012024800000000, -0.0000371600000000 ] - [ -0.0006237500000000, 0.0001897900000000, -0.0001157100000000 ] - [ -0.0001806100000000, -0.0005447600000000, -0.0006672000000000 ] - [ 0.0009430800000000, -0.0002685600000000, -0.0005631900000000 ] - [ -0.0004092400000000, 0.0001938800000000, 0.0002944700000000 ] - [ 0.0000569300000000, 0.0001356700000000, 0.0000059600000000 ] - [ 0.0009952200000000, 0.0002665800000000, -0.0005400300000000 ] - [ 0.0071989100000000, 0.0198154900000000, -0.0099599700000000 ] - [ 0.0007636000000000, 0.0008359400000000, -0.0005768100000000 ] - [ -0.0002034900000000, -0.0002156500000000, 0.0001551500000000 ] - [ -0.0008286100000000, 0.0002091000000000, -0.0018201000000000 ] - [ 0.0002107700000000, -0.0002053800000000, 0.0001224900000000 ] - [ 0.0000307600000000, -0.0003218700000000, 0.0002003400000000 ] - [ 0.0001335700000000, 0.0011050700000000, -0.0006922400000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011528900000000, -0.0010083200000000, 0.0014307000000000 ] - [ 0.0018091000000000, 0.0001665900000000, 0.0002504300000000 ] - [ -0.0001101800000000, 0.0003388700000000, 0.0012702200000000 ] - [ 0.0005213500000000, -0.0001671700000000, 0.0009931300000000 ] - [ -0.0383162600000000, -0.0117340800000000, -0.0005777800000000 ] - [ 0.0020821600000000, 0.0003919600000000, 0.0006915000000000 ] - [ 0.0000553500000000, -0.0002335100000000, 0.0010486800000000 ] - [ 0.0014071900000000, 0.0016136800000000, 0.0006365800000000 ] - [ 0.0007278900000000, -0.0003011700000000, 0.0013736600000000 ] - [ 0.0005237400000000, 0.0008657200000000, -0.0005269600000000 ] - [ -0.0000883600000000, 0.0009048800000000, 0.0014719600000000 ] - [ -0.0005533600000000, -0.0005487300000000, 0.0008861700000000 ] - [ 0.0004036400000000, 0.0000380100000000, 0.0012169600000000 ] - [ 0.0006609900000000, 0.0018692500000000, 0.0002185000000000 ] - [ -0.0007184300000000, 0.0019569200000000, 0.0012611200000000 ] - [ 0.0003155200000000, 0.0001817200000000, 0.0010330300000000 ] - [ -0.0074162500000000, -0.0037470400000000, 0.0081264200000000 ] - [ 0.0018577200000000, 0.0003749900000000, -0.0008090800000000 ] - [ 0.0000488000000000, -0.0001639600000000, -0.0010324200000000 ] - [ 0.0012504800000000, 0.0014134500000000, -0.0008553400000000 ] - [ -0.0054691600000000, -0.0066057300000000, -0.0097113300000000 ] - [ 0.0010204600000000, -0.0007623300000000, -0.0008860400000000 ] - [ -0.0001712300000000, -0.0009160600000000, -0.0009238600000000 ] - [ 0.0003210800000000, 0.0011421500000000, -0.0012441900000000 ] - [ 0.0007704200000000, -0.0004199700000000, -0.0009607800000000 ] - [ 0.0017382100000000, 0.0032556000000000, -0.0009159200000000 ] - [ -0.0020555100000000, 0.0063763500000000, 0.0049316400000000 ] - [ 0.0003847400000000, 0.0001644700000000, -0.0010726700000000 ] - [ -0.0044777200000000, -0.0021119700000000, -0.0051248000000000 ] - [ 0.0012521500000000, -0.0001104900000000, -0.0010507300000000 ] - [ -0.0009911700000000, 0.0001597800000000, -0.0008124000000000 ] - [ -0.0000958900000000, 0.0010199400000000, -0.0009974700000000 ] - [ 0.0005865200000000, -0.0184996200000000, -0.0017267600000000 ] - [ 0.0016528800000000, -0.0001605600000000, 0.0015095800000000 ] - [ -0.0011104900000000, 0.0001288600000000, 0.0007156200000000 ] - [ -0.0000486500000000, 0.0011193300000000, 0.0009899700000000 ] - [ 0.0031438600000000, -0.0023132700000000, 0.0016269500000000 ] - [ 0.0036984600000000, 0.0006026900000000, -0.0011426400000000 ] - [ -0.0004930600000000, 0.0009688800000000, -0.0010197200000000 ] - [ 0.0005408500000000, -0.0001559600000000, -0.0009864200000000 ] - [ 0.0013903200000000, -0.0004451100000000, -0.0010897200000000 ] - [ 0.0068803300000000, 0.0042736600000000, -0.0090380000000000 ] - [ 0.0001818300000000, 0.0020704500000000, -0.0010253100000000 ] - [ -0.0005381800000000, -0.0005957700000000, -0.0009117500000000 ] - [ -0.1757009200000000, -0.0994549800000000, 0.0232435100000000 ] - [ 0.0012060700000000, -0.0008249400000000, 0.0009449100000000 ] - [ -0.0001700700000000, -0.0010157500000000, 0.0007943000000000 ] - [ 0.0003608800000000, 0.0014697000000000, 0.0015730000000000 ] - [ 0.2435594700000000, 0.1536860000000000, -0.0213130300000000 ] - [ -0.0000018500000000, -0.0005448500000000, -0.0000712000000000 ] - [ 0.0008758300000000, -0.0000387700000000, -0.0001086700000000 ] - [ 0.0001207400000000, -0.0014609700000000, -0.0001547500000000 ] - [ -0.0002970000000000, 0.0001455500000000, -0.0002037200000000 ] - [ -0.0003194900000000, -0.0004738500000000, 0.0029766100000000 ] - [ -0.0000079000000000, -0.0004650200000000, -0.0003646100000000 ] - [ 0.0002479900000000, 0.0002346800000000, 0.0000117000000000 ] - [ -0.0011299900000000, 0.0005574200000000, 0.0001331100000000 ] - [ -0.0029632200000000, -0.0030997500000000, 0.0011165500000000 ] - [ -0.0013505600000000, -0.0021726800000000, -0.0006555400000000 ] - [ -0.0007368000000000, 0.0006012800000000, 0.0001504700000000 ] - [ 0.0054640700000000, 0.0138956300000000, 0.0005814800000000 ] - [ -0.0012522300000000, 0.0007850900000000, -0.0001492000000000 ] - [ 0.0003480400000000, 0.0009858200000000, -0.0001233500000000 ] - [ -0.0004814900000000, 0.0003384000000000, -0.0000767000000000 ] - [ 0.0003669300000000, 0.0009326900000000, -0.0002361000000000 ] - [ 0.0003648700000000, -0.0000290800000000, 0.0000524100000000 ] - [ 0.0012934000000000, -0.0002836400000000, -0.0002622500000000 ] - [ 0.0005008900000000, 0.0004615800000000, -0.0001169600000000 ] - [ -0.0007911000000000, -0.0002415000000000, -0.0004692100000000 ] - [ 0.0005591200000000, 0.0003272800000000, -0.0012124300000000 ] - [ -0.0005762500000000, -0.0005793400000000, -0.0004629600000000 ] - [ 0.0002073200000000, 0.0001907000000000, 0.0001518300000000 ] - [ -0.0005264400000000, 0.0005315300000000, -0.0010141400000000 ] - [ -0.0009777000000000, -0.0000293400000000, 0.0006011000000000 ] - [ 0.0000716200000000, -0.0001827900000000, -0.0002380500000000 ] - [ -0.0002440600000000, 0.0000606900000000, -0.0000018500000000 ] - [ 0.0049234900000000, 0.0038150000000000, -0.0005480000000000 ] - [ 0.0000961700000000, -0.0005314100000000, 0.0000869600000000 ] - [ 0.0008672400000000, -0.0000874000000000, 0.0001252000000000 ] - [ 0.0001924800000000, -0.0013127800000000, 0.0001397900000000 ] - [ -0.0294915400000000, 0.0060672200000000, 0.0028141800000000 ] - [ -0.0015032100000000, 0.0000785800000000, -0.0002001600000000 ] - [ -0.0005754700000000, -0.0002884300000000, -0.0000733900000000 ] - [ -0.0005767300000000, -0.0011793800000000, -0.0001926800000000 ] - [ -0.0007163200000000, -0.0005922100000000, -0.0002210200000000 ] - [ -0.0009884900000000, -0.0010281800000000, 0.0001643900000000 ] - [ 0.0001157000000000, -0.0010740500000000, -0.0002114900000000 ] - [ -0.0000013500000000, -0.0007485100000000, -0.0001172300000000 ] - [ 0.0005715700000000, 0.0025841000000000, 0.0042596100000000 ] - [ -0.0004816700000000, -0.0000155900000000, -0.0001684100000000 ] - [ 0.0003908500000000, -0.0000755300000000, 0.0000286600000000 ] - [ 0.0000993000000000, -0.0003675700000000, 0.0000016500000000 ] - [ 0.0052845400000000, 0.0015388300000000, -0.0003901400000000 ] - [ -0.0010808800000000, 0.0007852400000000, 0.0001038600000000 ] - [ 0.0003236200000000, 0.0009355700000000, 0.0001176800000000 ] - [ -0.0004180300000000, 0.0004013100000000, 0.0001084800000000 ] - [ -0.0007587400000000, -0.0050845200000000, 0.0116209900000000 ] - [ -0.0003437600000000, 0.0003416100000000, -0.0000364100000000 ] - [ 0.0000385900000000, 0.0003925200000000, 0.0000467600000000 ] - [ -0.0001207000000000, -0.0003589600000000, -0.0001053900000000 ] - [ -0.0004114800000000, -0.0124967800000000, -0.0064897000000000 ] - [ -0.0002576600000000, 0.0002283600000000, 0.0001310200000000 ] - [ -0.0000799100000000, 0.0004736200000000, 0.0002600500000000 ] - [ -0.0002771900000000, -0.0015941300000000, -0.0008953300000000 ] - [ -0.0001748500000000, 0.0000009200000000, -0.0001910200000000 ] - [ -0.0003947000000000, -0.0009817800000000, 0.0005857400000000 ] - [ 0.0004891700000000, -0.0008116400000000, -0.0016872100000000 ] - [ -0.0001498300000000, -0.0001309200000000, 0.0000174000000000 ] - [ -0.0025332400000000, 0.0036680800000000, -0.0024885000000000 ] - [ -0.0014790300000000, 0.0003235500000000, -0.0007454100000000 ] - [ 0.0005807400000000, -0.0003042800000000, 0.0003845300000000 ] - [ -0.0000675100000000, -0.0001550000000000, 0.0000060100000000 ] - [ -0.0014909200000000, -0.0003843300000000, -0.0002036300000000 ] - [ -0.0031214900000000, -0.0016042400000000, 0.0010573000000000 ] - [ 0.0002262700000000, -0.0013787400000000, 0.0001235200000000 ] - [ -0.0000129900000000, -0.0007416900000000, 0.0001221500000000 ] - [ -0.0001469900000000, 0.0015979000000000, -0.0001813200000000 ] - [ -0.0001489200000000, -0.0003865600000000, 0.0001376400000000 ] - [ 0.0021352800000000, -0.0014273100000000, -0.0003373800000000 ] - [ 0.0004741300000000, 0.0004635100000000, 0.0001127600000000 ] - [ 0.0051125000000000, -0.0114924200000000, -0.0154655600000000 ] - [ -0.0007404200000000, -0.0001684700000000, 0.0000293800000000 ] - [ -0.0000713700000000, 0.0000369900000000, -0.0000015500000000 ] - [ -0.0005175100000000, -0.0005794400000000, 0.0000695200000000 ] - [ 0.0003987600000000, 0.0012832500000000, 0.0018923700000000 ] - [ -0.0013422300000000, 0.0000224100000000, 0.0001203700000000 ] - [ -0.0005871900000000, -0.0003074200000000, 0.0001062000000000 ] - [ -0.0005882400000000, -0.0010736200000000, 0.0001549200000000 ] - [ -0.0009514000000000, 0.0004383400000000, -0.0001980600000000 ] - [ -0.0011937700000000, -0.0006583500000000, 0.0002075300000000 ] - [ -0.0008123000000000, -0.0004378700000000, -0.0002128300000000 ] - [ -0.0007062000000000, 0.0005786900000000, -0.0001327900000000 ] - [ 0.0001863100000000, 0.0005472000000000, 0.0006671600000000 ] - [ -0.0009483400000000, 0.0002711000000000, 0.0005668300000000 ] - [ 0.0004121900000000, -0.0001956300000000, -0.0002964900000000 ] - [ -0.0000567500000000, -0.0001368100000000, -0.0000062300000000 ] - [ -0.0009976000000000, -0.0002664300000000, 0.0005411400000000 ] - [ -0.0072406500000000, -0.0197076000000000, 0.0099254000000000 ] - [ -0.0007687200000000, -0.0008413000000000, 0.0005808100000000 ] - [ 0.0002052800000000, 0.0002160000000000, -0.0001558900000000 ] - [ 0.0008325800000000, -0.0002034300000000, 0.0018254800000000 ] - [ -0.0002110900000000, 0.0002065500000000, -0.0001229700000000 ] - [ -0.0000297700000000, 0.0003214300000000, -0.0002001000000000 ] - [ -0.0001348200000000, -0.0011113700000000, 0.0006958800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010053900000000, -0.0005804600000000, 0.0000514800000000 ] - [ 0.0000925900000000, -0.0002854200000000, 0.0004765800000000 ] - [ 0.0002934700000000, 0.0000625200000000, 0.0004765800000000 ] - [ 0.0004143100000000, -0.0002392000000000, 0.0009482000000000 ] - [ 0.0028063800000000, 0.0280144300000000, 0.0375549300000000 ] - [ 0.0005496700000000, 0.0002442500000000, 0.0010194000000000 ] - [ 0.0004857700000000, 0.0001691000000000, 0.0010432100000000 ] - [ 0.0002530600000000, 0.0002273900000000, 0.0012751200000000 ] - [ -0.0001736900000000, -0.0002855900000000, 0.0009311100000000 ] - [ -0.0018526400000000, -0.0009617700000000, -0.0027754700000000 ] - [ -0.0003111700000000, 0.0001244300000000, 0.0005109900000000 ] - [ -0.0004046100000000, -0.0002624800000000, 0.0009347600000000 ] - [ 0.0001604900000000, 0.0002932100000000, 0.0009311100000000 ] - [ -0.0002633500000000, 0.0002072700000000, 0.0005109900000000 ] - [ -0.0000934000000000, 0.0020853200000000, -0.0027754700000000 ] - [ 0.0000250200000000, 0.0004816400000000, 0.0009347600000000 ] - [ 0.0026305200000000, -0.0013301300000000, -0.0106122400000000 ] - [ 0.0005214600000000, 0.0002520100000000, -0.0009271500000000 ] - [ 0.0003917600000000, 0.0001936700000000, -0.0009658700000000 ] - [ 0.0004168600000000, 0.0003205700000000, -0.0009446500000000 ] - [ 0.0024671800000000, -0.0016130300000000, -0.0106122400000000 ] - [ 0.0000281600000000, -0.0004361100000000, -0.0009658700000000 ] - [ 0.0000424900000000, -0.0005776000000000, -0.0009271500000000 ] - [ -0.0000691900000000, -0.0005213000000000, -0.0009446500000000 ] - [ 0.0000116100000000, 0.0004588900000000, -0.0010578000000000 ] - [ 0.0006623300000000, 0.0013071400000000, -0.0011231600000000 ] - [ -0.0001861500000000, -0.0039004800000000, -0.0051363700000000 ] - [ 0.0000483000000000, 0.0004793700000000, -0.0009952400000000 ] - [ 0.0025970800000000, -0.0014994300000000, -0.0002005300000000 ] - [ -0.0004403500000000, 0.0002137700000000, -0.0009522500000000 ] - [ -0.0004053100000000, 0.0002744700000000, -0.0009522500000000 ] - [ -0.0004044200000000, 0.0002334900000000, -0.0009533100000000 ] - [ -0.0014982900000000, 0.0008650400000000, 0.0031527000000000 ] - [ -0.0002031700000000, 0.0001543700000000, 0.0012992300000000 ] - [ -0.0002352800000000, 0.0000987700000000, 0.0012992300000000 ] - [ -0.0004902300000000, 0.0002830300000000, 0.0010335100000000 ] - [ 0.0002013400000000, -0.0001162400000000, -0.0011868700000000 ] - [ 0.0015513300000000, 0.0000055000000000, -0.0011425600000000 ] - [ 0.0007709000000000, -0.0013462400000000, -0.0011425600000000 ] - [ 0.0004082800000000, -0.0002357200000000, -0.0010022400000000 ] - [ -0.0003916100000000, -0.0002395000000000, -0.0010578000000000 ] - [ 0.0032848400000000, 0.0021114500000000, -0.0051363700000000 ] - [ -0.0008008500000000, -0.0012271700000000, -0.0011231600000000 ] - [ -0.0003909900000000, -0.0002815100000000, -0.0009952400000000 ] - [ -0.0228580200000000, -0.0164376100000000, 0.0375549300000000 ] - [ 0.0000964400000000, -0.0005052400000000, 0.0010432100000000 ] - [ 0.0000633100000000, -0.0005981500000000, 0.0010194000000000 ] - [ -0.0000703900000000, -0.0003328500000000, 0.0012751200000000 ] - [ 0.0208271200000000, -0.0120245400000000, -0.0600618600000000 ] - [ 0.0006132900000000, -0.0003958000000000, -0.0001370600000000 ] - [ 0.0006494200000000, -0.0003332200000000, -0.0001370600000000 ] - [ 0.0006951100000000, -0.0004013200000000, -0.0001994800000000 ] - [ 0.0001504100000000, 0.0001255200000000, 0.0000833200000000 ] - [ -0.0001605600000000, -0.0003129600000000, 0.0024429600000000 ] - [ 0.0002512300000000, 0.0002348900000000, 0.0004808300000000 ] - [ 0.0001875900000000, 0.0001334800000000, 0.0000277400000000 ] - [ -0.0006731100000000, 0.0003886200000000, 0.0001424200000000 ] - [ -0.0016569300000000, -0.0010861700000000, 0.0006480600000000 ] - [ 0.0001121900000000, 0.0019780300000000, 0.0006480600000000 ] - [ -0.0006910200000000, 0.0003989600000000, 0.0001285000000000 ] - [ 0.0022197000000000, -0.0013552600000000, -0.0081516900000000 ] - [ -0.0001148300000000, 0.0007825900000000, -0.0001704200000000 ] - [ -0.0000762000000000, 0.0008134800000000, -0.0001838800000000 ] - [ 0.0000750200000000, 0.0007557800000000, -0.0001704900000000 ] - [ 0.0004879700000000, 0.0005925100000000, 0.0000031400000000 ] - [ 0.0007760700000000, 0.0004384200000000, 0.0000029700000000 ] - [ 0.0008019700000000, -0.0000230000000000, 0.0004767700000000 ] - [ 0.0006571300000000, 0.0003869200000000, -0.0001123900000000 ] - [ -0.0000941200000000, -0.0000184000000000, -0.0000423500000000 ] - [ 0.0019774600000000, 0.0012232900000000, 0.0036211500000000 ] - [ -0.0000046100000000, -0.0000680100000000, 0.0000719400000000 ] - [ 0.0000120700000000, 0.0000169500000000, 0.0000182600000000 ] - [ -0.0001322400000000, 0.0000763500000000, 0.0004073700000000 ] - [ -0.0003182300000000, 0.0000753900000000, 0.0004686300000000 ] - [ -0.0002244000000000, 0.0002379000000000, 0.0004686300000000 ] - [ -0.0001881600000000, 0.0001086300000000, 0.0000242300000000 ] - [ -0.0000069000000000, 0.0000039800000000, 0.0032047300000000 ] - [ 0.0006279900000000, -0.0004061300000000, 0.0001141500000000 ] - [ 0.0006657200000000, -0.0003407900000000, 0.0001141500000000 ] - [ 0.0006804100000000, -0.0003928400000000, 0.0001161400000000 ] - [ 0.0022835400000000, -0.0012446900000000, -0.0081516900000000 ] - [ -0.0007425900000000, -0.0003407500000000, -0.0001838800000000 ] - [ -0.0007351600000000, -0.0002918500000000, -0.0001704200000000 ] - [ -0.0006170100000000, -0.0004428600000000, -0.0001704900000000 ] - [ -0.0002691500000000, -0.0007188500000000, 0.0000031400000000 ] - [ 0.0004209100000000, -0.0006830300000000, 0.0004767700000000 ] - [ 0.0000083500000000, -0.0008913100000000, 0.0000029700000000 ] - [ -0.0000065200000000, -0.0007625500000000, -0.0001123900000000 ] - [ 0.0000268500000000, -0.0000155000000000, -0.0018498100000000 ] - [ 0.0002127800000000, -0.0001016700000000, -0.0001295000000000 ] - [ 0.0001944300000000, -0.0001334400000000, -0.0001295000000000 ] - [ 0.0002078700000000, -0.0001200100000000, -0.0000505200000000 ] - [ -0.0022737400000000, 0.0014976500000000, 0.0009449000000000 ] - [ -0.0000389300000000, 0.0007793700000000, 0.0001160700000000 ] - [ 0.0000043300000000, 0.0007643400000000, 0.0001209000000000 ] - [ 0.0000034900000000, 0.0007484200000000, 0.0001160500000000 ] - [ -0.0116437800000000, -0.0106345400000000, 0.0082743100000000 ] - [ -0.0000129000000000, 0.0002358000000000, -0.0000447900000000 ] - [ -0.0000164000000000, 0.0002753800000000, -0.0000463700000000 ] - [ 0.0000426100000000, 0.0002635800000000, -0.0001283500000000 ] - [ 0.0059042700000000, 0.0112582800000000, -0.0002037700000000 ] - [ -0.0000250600000000, 0.0000005600000000, -0.0000112500000000 ] - [ -0.0000123100000000, 0.0000506800000000, 0.0000272800000000 ] - [ -0.0000628700000000, -0.0003179200000000, -0.0002134000000000 ] - [ -0.0000335000000000, -0.0001930200000000, 0.0000833200000000 ] - [ -0.0000778000000000, -0.0003350100000000, 0.0004808300000000 ] - [ 0.0001907500000000, 0.0002955300000000, 0.0024429600000000 ] - [ -0.0000218000000000, -0.0002292000000000, 0.0000277400000000 ] - [ 0.0001638100000000, -0.0000945800000000, -0.0001317500000000 ] - [ -0.0003538000000000, 0.0000881300000000, -0.0002331100000000 ] - [ -0.0002532300000000, 0.0002623300000000, -0.0002331100000000 ] - [ 0.0000222400000000, -0.0000128400000000, 0.0000047300000000 ] - [ 0.0000173200000000, -0.0007784700000000, 0.0001573600000000 ] - [ -0.0013912900000000, -0.0010429500000000, 0.0004810600000000 ] - [ 0.0000219000000000, -0.0004060100000000, 0.0001566100000000 ] - [ -0.0000089500000000, -0.0007629800000000, 0.0001279500000000 ] - [ 0.0006828300000000, 0.0003742400000000, 0.0001573600000000 ] - [ 0.0003625600000000, 0.0001840400000000, 0.0001566100000000 ] - [ 0.0002075700000000, 0.0017263600000000, 0.0004810600000000 ] - [ 0.0006562800000000, 0.0003892400000000, 0.0001279500000000 ] - [ 0.0033878900000000, 0.0154010800000000, 0.0082743100000000 ] - [ -0.0002466900000000, -0.0001234900000000, -0.0000463700000000 ] - [ -0.0002106600000000, -0.0001067300000000, -0.0000447900000000 ] - [ -0.0002069600000000, -0.0001686900000000, -0.0001283500000000 ] - [ -0.0024338700000000, 0.0012202900000000, 0.0009449000000000 ] - [ -0.0006597700000000, -0.0003859200000000, 0.0001209000000000 ] - [ -0.0006944200000000, -0.0003559700000000, 0.0001160700000000 ] - [ -0.0006464100000000, -0.0003772300000000, 0.0001160500000000 ] - [ -0.0007385500000000, 0.0004264000000000, -0.0001111100000000 ] - [ -0.0003324500000000, 0.0006785100000000, 0.0004762800000000 ] - [ -0.0007538300000000, -0.0000513500000000, 0.0004762800000000 ] - [ -0.0006733600000000, 0.0003887600000000, -0.0001074700000000 ] - [ -0.0010467500000000, 0.0006043400000000, 0.0006683500000000 ] - [ 0.0000362100000000, 0.0000302500000000, 0.0000908100000000 ] - [ -0.0000081000000000, -0.0000464800000000, 0.0000908100000000 ] - [ -0.0000031300000000, 0.0000018100000000, 0.0000061200000000 ] - [ -0.0000500500000000, -0.0000146700000000, 0.0000272800000000 ] - [ -0.0067978200000000, -0.0107423800000000, -0.0002037700000000 ] - [ 0.0002438900000000, 0.0002134000000000, -0.0002134000000000 ] - [ -0.0000130100000000, 0.0000214300000000, -0.0000112500000000 ] - [ -0.0000706700000000, -0.0023241700000000, 0.0036211500000000 ] - [ -0.0000086500000000, -0.0000189200000000, 0.0000182600000000 ] - [ -0.0000311300000000, 0.0000907100000000, -0.0000423500000000 ] - [ 0.0000565900000000, 0.0000380000000000, 0.0000719400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001705400000000, 0.0000984600000000, 0.0019081900000000 ] - [ 0.0007384400000000, -0.0001977600000000, 0.0014860600000000 ] - [ 0.0005404900000000, -0.0005406300000000, 0.0014860600000000 ] - [ 0.0004205900000000, -0.0002428300000000, 0.0010144700000000 ] - [ -0.0019815700000000, -0.0284140500000000, -0.0360341800000000 ] - [ 0.0002784200000000, 0.0002324400000000, 0.0009498900000000 ] - [ 0.0003448900000000, 0.0003103400000000, 0.0009253100000000 ] - [ 0.0005790600000000, 0.0002498300000000, 0.0006934700000000 ] - [ -0.0006594800000000, -0.0001916900000000, 0.0010358700000000 ] - [ 0.0010165500000000, 0.0004789300000000, 0.0047404200000000 ] - [ -0.0005184000000000, -0.0005992900000000, 0.0014562700000000 ] - [ -0.0004271400000000, -0.0002142800000000, 0.0010335700000000 ] - [ -0.0001637300000000, 0.0006669700000000, 0.0010358700000000 ] - [ 0.0002598000000000, 0.0007485900000000, 0.0014562700000000 ] - [ 0.0000935100000000, -0.0011198200000000, 0.0047404200000000 ] - [ -0.0000280000000000, 0.0004770600000000, 0.0010335700000000 ] - [ -0.0017963000000000, 0.0017785600000000, 0.0086359100000000 ] - [ 0.0003071600000000, 0.0002247500000000, -0.0010411500000000 ] - [ 0.0004388700000000, 0.0002854600000000, -0.0010022500000000 ] - [ 0.0004155800000000, 0.0001570000000000, -0.0010228500000000 ] - [ -0.0024384300000000, 0.0006663600000000, 0.0086359100000000 ] - [ -0.0000277800000000, -0.0005228000000000, -0.0010022500000000 ] - [ -0.0000410600000000, -0.0003783900000000, -0.0010411500000000 ] - [ 0.0000718300000000, -0.0004384000000000, -0.0010228500000000 ] - [ -0.0000173000000000, 0.0005041500000000, -0.0009107500000000 ] - [ -0.0006623900000000, -0.0003477600000000, -0.0008457500000000 ] - [ 0.0001931700000000, 0.0048466000000000, 0.0031448400000000 ] - [ -0.0000514000000000, 0.0004792700000000, -0.0009732000000000 ] - [ -0.0034115200000000, 0.0019696400000000, -0.0017423500000000 ] - [ -0.0003971900000000, 0.0002683100000000, -0.0010100600000000 ] - [ -0.0004309600000000, 0.0002098300000000, -0.0010100600000000 ] - [ -0.0004297000000000, 0.0002480900000000, -0.0010092800000000 ] - [ 0.0006234800000000, -0.0003599700000000, -0.0011720500000000 ] - [ -0.0006340500000000, 0.0003274200000000, 0.0006638800000000 ] - [ -0.0006005800000000, 0.0003854000000000, 0.0006638800000000 ] - [ -0.0003441000000000, 0.0001986600000000, 0.0009296700000000 ] - [ 0.0006217300000000, -0.0003589600000000, -0.0007908400000000 ] - [ -0.0007173400000000, -0.0004886200000000, -0.0008213300000000 ] - [ 0.0000644900000000, 0.0008655500000000, -0.0008213300000000 ] - [ 0.0004264500000000, -0.0002462100000000, -0.0009607100000000 ] - [ -0.0004452600000000, -0.0002370900000000, -0.0009107500000000 ] - [ -0.0041006900000000, -0.0025905900000000, 0.0031448400000000 ] - [ -0.0000300300000000, 0.0007475300000000, -0.0008457500000000 ] - [ -0.0004407600000000, -0.0001951200000000, -0.0009732000000000 ] - [ 0.0236165100000000, 0.0159231100000000, -0.0360341800000000 ] - [ -0.0000963200000000, -0.0004538500000000, 0.0009253100000000 ] - [ -0.0000620900000000, -0.0003573300000000, 0.0009498900000000 ] - [ 0.0000731700000000, -0.0006264000000000, 0.0006934700000000 ] - [ -0.0202808100000000, 0.0117091300000000, 0.0605269900000000 ] - [ 0.0007185800000000, -0.0003716100000000, -0.0001116300000000 ] - [ 0.0006811100000000, -0.0004365100000000, -0.0001116300000000 ] - [ 0.0006344300000000, -0.0003662900000000, -0.0000489800000000 ] - [ 0.0002513400000000, 0.0001164300000000, -0.0000820500000000 ] - [ 0.0005626300000000, 0.0005582800000000, -0.0024370100000000 ] - [ 0.0001490200000000, 0.0000073000000000, -0.0004793600000000 ] - [ 0.0002132400000000, 0.0001084400000000, -0.0000276300000000 ] - [ -0.0006554100000000, 0.0003784000000000, 0.0001062600000000 ] - [ 0.0003237100000000, 0.0018531200000000, -0.0003975700000000 ] - [ -0.0014429900000000, -0.0012069000000000, -0.0003975700000000 ] - [ -0.0006385800000000, 0.0003686900000000, 0.0001199900000000 ] - [ -0.0021913800000000, 0.0028526300000000, 0.0078918900000000 ] - [ 0.0001229000000000, 0.0007613300000000, -0.0000802800000000 ] - [ 0.0000829700000000, 0.0007295400000000, -0.0000667400000000 ] - [ -0.0000693400000000, 0.0007885200000000, -0.0000802900000000 ] - [ 0.0008465000000000, 0.0001838200000000, -0.0002531500000000 ] - [ 0.0005586900000000, 0.0003397600000000, -0.0002533200000000 ] - [ 0.0005330600000000, 0.0007973000000000, -0.0007268300000000 ] - [ 0.0006773300000000, 0.0003903600000000, -0.0001382300000000 ] - [ 0.0000956000000000, 0.0000189000000000, 0.0000433100000000 ] - [ -0.0019743500000000, -0.0012185300000000, -0.0036173200000000 ] - [ 0.0000036400000000, 0.0000672900000000, -0.0000723600000000 ] - [ -0.0000119300000000, -0.0000173700000000, -0.0000183100000000 ] - [ -0.0002554400000000, 0.0001474800000000, -0.0004012500000000 ] - [ -0.0000695300000000, 0.0001492100000000, -0.0004675800000000 ] - [ -0.0001639900000000, -0.0000143900000000, -0.0004675800000000 ] - [ -0.0002000300000000, 0.0001154900000000, -0.0000240600000000 ] - [ 0.0013289200000000, -0.0007672500000000, -0.0029196900000000 ] - [ 0.0007029400000000, -0.0003610000000000, 0.0001342600000000 ] - [ 0.0006641000000000, -0.0004282600000000, 0.0001342600000000 ] - [ 0.0006494000000000, -0.0003749300000000, 0.0001322400000000 ] - [ -0.0035661400000000, 0.0004714800000000, 0.0078918900000000 ] - [ -0.0005903200000000, -0.0004366300000000, -0.0000667400000000 ] - [ -0.0005978800000000, -0.0004871000000000, -0.0000802800000000 ] - [ -0.0007175500000000, -0.0003342000000000, -0.0000802900000000 ] - [ 0.0002640600000000, -0.0008250000000000, -0.0002531500000000 ] - [ -0.0004239500000000, -0.0008602900000000, -0.0007268300000000 ] - [ -0.0000149000000000, -0.0006537200000000, -0.0002533200000000 ] - [ 0.0000006000000000, -0.0007817700000000, -0.0001382300000000 ] - [ 0.0003643000000000, -0.0002103300000000, 0.0018239600000000 ] - [ 0.0001761600000000, -0.0001223000000000, 0.0001292900000000 ] - [ 0.0001939900000000, -0.0000914100000000, 0.0001292900000000 ] - [ 0.0001795200000000, -0.0001036500000000, 0.0000503700000000 ] - [ 0.0022668200000000, 0.0000526400000000, -0.0006974500000000 ] - [ 0.0000469700000000, 0.0007648200000000, 0.0001346000000000 ] - [ 0.0000026300000000, 0.0007791300000000, 0.0001297700000000 ] - [ 0.0000019600000000, 0.0007956400000000, 0.0001345900000000 ] - [ 0.0115191500000000, 0.0109173200000000, -0.0081951600000000 ] - [ 0.0000229000000000, 0.0002326100000000, 0.0000447400000000 ] - [ 0.0000261100000000, 0.0001917600000000, 0.0000460700000000 ] - [ -0.0000333600000000, 0.0002046600000000, 0.0001279800000000 ] - [ -0.0059345300000000, -0.0113068700000000, 0.0002189800000000 ] - [ 0.0000254800000000, -0.0000004400000000, 0.0000114100000000 ] - [ 0.0000129400000000, -0.0000531700000000, -0.0000284800000000 ] - [ 0.0000625400000000, 0.0003180900000000, 0.0002135600000000 ] - [ 0.0000248400000000, -0.0002758800000000, -0.0000820500000000 ] - [ 0.0000681900000000, -0.0001327100000000, -0.0004793600000000 ] - [ -0.0002021700000000, -0.0007664000000000, -0.0024370100000000 ] - [ 0.0000127100000000, -0.0002388900000000, -0.0000276300000000 ] - [ -0.0001463500000000, 0.0000844900000000, 0.0001453800000000 ] - [ 0.0003548000000000, -0.0000882000000000, 0.0002336300000000 ] - [ 0.0002537800000000, -0.0002631700000000, 0.0002336300000000 ] - [ -0.0000224200000000, 0.0000129400000000, -0.0000048700000000 ] - [ -0.0000176700000000, -0.0007664800000000, 0.0000952700000000 ] - [ 0.0013836200000000, -0.0005001800000000, -0.0002290100000000 ] - [ -0.0000288200000000, -0.0011386100000000, 0.0000944300000000 ] - [ 0.0000030500000000, -0.0007812500000000, 0.0001228100000000 ] - [ 0.0006549600000000, 0.0003985500000000, 0.0000952700000000 ] - [ 0.0009716600000000, 0.0005942600000000, 0.0000944300000000 ] - [ 0.0011249700000000, -0.0009481600000000, -0.0002290100000000 ] - [ 0.0006781100000000, 0.0003879800000000, 0.0001228100000000 ] - [ -0.0036951000000000, -0.0154345300000000, -0.0081951600000000 ] - [ -0.0001530100000000, -0.0001184900000000, 0.0000460700000000 ] - [ -0.0001899900000000, -0.0001361400000000, 0.0000447400000000 ] - [ -0.0001939200000000, -0.0000734400000000, 0.0001279800000000 ] - [ 0.0010878300000000, -0.0019894400000000, -0.0006974500000000 ] - [ -0.0006734300000000, -0.0003918400000000, 0.0001297700000000 ] - [ -0.0006388700000000, -0.0004230800000000, 0.0001346000000000 ] - [ -0.0006880700000000, -0.0003995100000000, 0.0001345900000000 ] - [ -0.0005912300000000, 0.0003413500000000, -0.0001370700000000 ] - [ -0.0009962800000000, 0.0000926400000000, -0.0007241100000000 ] - [ -0.0005783700000000, 0.0008164800000000, -0.0007241100000000 ] - [ -0.0006564500000000, 0.0003790000000000, -0.0001409600000000 ] - [ 0.0010437100000000, -0.0006025900000000, -0.0006699600000000 ] - [ -0.0000344300000000, -0.0000305000000000, -0.0000915200000000 ] - [ 0.0000092000000000, 0.0000450700000000, -0.0000915200000000 ] - [ 0.0000028600000000, -0.0000016500000000, -0.0000058600000000 ] - [ 0.0000525200000000, 0.0000153800000000, -0.0000284800000000 ] - [ 0.0068247700000000, 0.0107928900000000, 0.0002189800000000 ] - [ -0.0002442100000000, -0.0002132100000000, 0.0002135600000000 ] - [ 0.0000131200000000, -0.0000218500000000, 0.0000114100000000 ] - [ 0.0000681100000000, 0.0023191000000000, -0.0036173200000000 ] - [ 0.0000090800000000, 0.0000190200000000, -0.0000183100000000 ] - [ 0.0000314400000000, -0.0000922400000000, 0.0000433100000000 ] - [ -0.0000564500000000, -0.0000368000000000, -0.0000723600000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0079201200000000, -0.0047357600000000, 0.0005146000000000 ] - [ -0.0014326400000000, 0.0002047700000000, 0.0009877300000000 ] - [ 0.0005364500000000, 0.0000039800000000, 0.0009351800000000 ] - [ 0.0004503500000000, -0.0008612900000000, 0.0009389100000000 ] - [ -0.0012071100000000, 0.0002299300000000, 0.0012804900000000 ] - [ -0.0015048200000000, -0.0013953600000000, 0.0036390200000000 ] - [ 0.0000071800000000, -0.0005155500000000, 0.0011427300000000 ] - [ 0.0006689900000000, 0.0005703400000000, 0.0009025900000000 ] - [ 0.0601135300000000, 0.0163131700000000, -0.0705154600000000 ] - [ -0.0019238900000000, -0.0004688200000000, 0.0006926300000000 ] - [ -0.0001656900000000, 0.0002558200000000, 0.0010575800000000 ] - [ -0.0008815700000000, -0.0010601400000000, 0.0008338200000000 ] - [ 0.0007289600000000, -0.0026501400000000, 0.0013438600000000 ] - [ -0.0009273000000000, 0.0007972700000000, 0.0009025600000000 ] - [ -0.0000660200000000, 0.0011683800000000, 0.0008406200000000 ] - [ -0.0001101100000000, -0.0009805300000000, 0.0011315700000000 ] - [ -0.0012071100000000, 0.0002299300000000, -0.0012804900000000 ] - [ -0.0015048200000000, -0.0013953600000000, -0.0036390200000000 ] - [ 0.0000071800000000, -0.0005155500000000, -0.0011427300000000 ] - [ 0.0006689900000000, 0.0005703400000000, -0.0009025900000000 ] - [ -0.0009052800000000, 0.0003135700000000, -0.0011118400000000 ] - [ -0.0006174500000000, -0.0019549300000000, -0.0009872600000000 ] - [ 0.0002069800000000, -0.0017968800000000, -0.0004543900000000 ] - [ -0.0001142500000000, -0.0001968900000000, -0.0010636800000000 ] - [ 0.0007289600000000, -0.0026501400000000, -0.0013438600000000 ] - [ -0.0009273000000000, 0.0007972700000000, -0.0009025600000000 ] - [ -0.0000660200000000, 0.0011683800000000, -0.0008406200000000 ] - [ -0.0001101100000000, -0.0009805300000000, -0.0011315700000000 ] - [ -0.0028476900000000, 0.0015133500000000, 0.0003502300000000 ] - [ -0.0021190000000000, -0.0001097100000000, -0.0011005400000000 ] - [ -0.0003650300000000, -0.0001202400000000, -0.0010017800000000 ] - [ -0.0002550300000000, 0.0002048000000000, -0.0010425400000000 ] - [ -0.0028476900000000, 0.0015133500000000, -0.0003502300000000 ] - [ -0.0021190000000000, -0.0001097100000000, 0.0011005400000000 ] - [ -0.0003650300000000, -0.0001202400000000, 0.0010017800000000 ] - [ -0.0002550300000000, 0.0002048000000000, 0.0010425400000000 ] - [ -0.0079201200000000, -0.0047357600000000, -0.0005146000000000 ] - [ -0.0014326400000000, 0.0002047700000000, -0.0009877300000000 ] - [ 0.0005364500000000, 0.0000039800000000, -0.0009351800000000 ] - [ 0.0004503500000000, -0.0008612900000000, -0.0009389100000000 ] - [ 0.0601135300000000, 0.0163131700000000, 0.0705154600000000 ] - [ -0.0019238900000000, -0.0004688200000000, -0.0006926300000000 ] - [ -0.0001656900000000, 0.0002558200000000, -0.0010575800000000 ] - [ -0.0008815700000000, -0.0010601400000000, -0.0008338200000000 ] - [ -0.0009052800000000, 0.0003135700000000, 0.0011118400000000 ] - [ -0.0006174500000000, -0.0019549300000000, 0.0009872600000000 ] - [ 0.0002069800000000, -0.0017968800000000, 0.0004543900000000 ] - [ -0.0001142500000000, -0.0001968900000000, 0.0010636800000000 ] - [ 0.0011632100000000, -0.0004310000000000, -0.0001745200000000 ] - [ 0.0011858800000000, 0.0007786800000000, -0.0004858500000000 ] - [ 0.0008733200000000, 0.0002559300000000, -0.0000731900000000 ] - [ 0.0006186400000000, -0.0005979500000000, -0.0001368200000000 ] - [ -0.1151567300000000, -0.0333122600000000, 0.0000000000000000 ] - [ 0.0007080900000000, 0.0001991100000000, 0.0000000000000000 ] - [ 0.0001086800000000, -0.0000465900000000, 0.0000000000000000 ] - [ 0.0003658900000000, 0.0003972800000000, 0.0000000000000000 ] - [ -0.0060502800000000, 0.0021349900000000, 0.0036613200000000 ] - [ -0.0001263800000000, 0.0005572000000000, 0.0000773000000000 ] - [ -0.0007940000000000, 0.0000016900000000, 0.0001136100000000 ] - [ -0.0003493900000000, 0.0010864600000000, 0.0001175400000000 ] - [ 0.0014557500000000, 0.0006400900000000, -0.0000016400000000 ] - [ 0.0010339000000000, 0.0010731800000000, -0.0006817900000000 ] - [ 0.0001127500000000, 0.0009722300000000, -0.0001463300000000 ] - [ -0.0001353600000000, 0.0007124400000000, -0.0001207500000000 ] - [ 0.0002945300000000, 0.0030749600000000, -0.0002938400000000 ] - [ 0.0013426700000000, -0.0000762400000000, -0.0001071000000000 ] - [ 0.0007628700000000, 0.0001336000000000, -0.0001107800000000 ] - [ 0.0004718400000000, 0.0009875800000000, -0.0001249900000000 ] - [ -0.0031324300000000, 0.0015093200000000, 0.0114117600000000 ] - [ 0.0009481800000000, 0.0003238000000000, 0.0005699200000000 ] - [ -0.0002152100000000, -0.0002118700000000, -0.0001625000000000 ] - [ 0.0003971300000000, 0.0003871400000000, 0.0003064600000000 ] - [ 0.0015352700000000, 0.0007208800000000, 0.0000000000000000 ] - [ 0.0006164300000000, -0.0000472300000000, 0.0000000000000000 ] - [ -0.0002208300000000, 0.0000377400000000, 0.0000000000000000 ] - [ -0.0002208800000000, 0.0003008200000000, 0.0000000000000000 ] - [ 0.0011632100000000, -0.0004310000000000, 0.0001745200000000 ] - [ 0.0011858800000000, 0.0007786800000000, 0.0004858500000000 ] - [ 0.0008733200000000, 0.0002559300000000, 0.0000731900000000 ] - [ 0.0006186400000000, -0.0005979500000000, 0.0001368200000000 ] - [ 0.0001153900000000, -0.0012883900000000, -0.0000007600000000 ] - [ -0.0003331700000000, 0.0000292400000000, -0.0001863000000000 ] - [ -0.0009318600000000, 0.0000727400000000, -0.0000950600000000 ] - [ -0.0006175500000000, -0.0004397100000000, -0.0001310500000000 ] - [ 0.0122234600000000, 0.0004722600000000, -0.0153951700000000 ] - [ 0.0011260900000000, -0.0007847000000000, -0.0000806800000000 ] - [ -0.0001223600000000, -0.0009361000000000, -0.0001326800000000 ] - [ 0.0001539600000000, -0.0005044800000000, -0.0000996800000000 ] - [ 0.0007739900000000, -0.0003924800000000, 0.0000000000000000 ] - [ 0.0007741100000000, -0.0000721100000000, 0.0000000000000000 ] - [ 0.0001634700000000, -0.0000052200000000, 0.0000000000000000 ] - [ 0.0001503200000000, -0.0000846900000000, 0.0000000000000000 ] - [ 0.0014557500000000, 0.0006400900000000, 0.0000016400000000 ] - [ 0.0010339000000000, 0.0010731800000000, 0.0006817900000000 ] - [ 0.0001127500000000, 0.0009722300000000, 0.0001463300000000 ] - [ -0.0001353600000000, 0.0007124400000000, 0.0001207500000000 ] - [ 0.0002723400000000, -0.0000455200000000, 0.0000000000000000 ] - [ 0.0001805200000000, 0.0007486000000000, 0.0000000000000000 ] - [ -0.0000975800000000, 0.0005873900000000, 0.0000000000000000 ] - [ 0.0000680200000000, 0.0001456200000000, 0.0000000000000000 ] - [ 0.0001422400000000, -0.0005080400000000, -0.0002855200000000 ] - [ 0.0001004100000000, 0.0009790000000000, 0.0004397600000000 ] - [ -0.0001595300000000, 0.0012741000000000, 0.0007757500000000 ] - [ 0.0001593500000000, -0.0002127900000000, -0.0001325200000000 ] - [ -0.0005853200000000, 0.0004913600000000, 0.0000000000000000 ] - [ 0.0002749100000000, -0.0003366000000000, 0.0000000000000000 ] - [ 0.0000476300000000, -0.0004687200000000, 0.0000000000000000 ] - [ 0.0000638900000000, 0.0003579400000000, 0.0000000000000000 ] - [ 0.0032309300000000, -0.0006389400000000, 0.0017691000000000 ] - [ 0.0010127800000000, -0.0002674600000000, 0.0003674600000000 ] - [ -0.0000683500000000, 0.0000327000000000, -0.0000506700000000 ] - [ -0.0001155400000000, 0.0001460000000000, -0.0000999900000000 ] - [ 0.0122234600000000, 0.0004722600000000, 0.0153951700000000 ] - [ 0.0011260900000000, -0.0007847000000000, 0.0000806800000000 ] - [ -0.0001223600000000, -0.0009361000000000, 0.0001326800000000 ] - [ 0.0001539600000000, -0.0005044800000000, 0.0000996800000000 ] - [ 0.0002945300000000, 0.0030749600000000, 0.0002938400000000 ] - [ 0.0013426700000000, -0.0000762400000000, 0.0001071000000000 ] - [ 0.0007628700000000, 0.0001336000000000, 0.0001107800000000 ] - [ 0.0004718400000000, 0.0009875800000000, 0.0001249900000000 ] - [ 0.0003537000000000, -0.0001004900000000, 0.0000000000000000 ] - [ -0.0000818800000000, 0.0000960700000000, 0.0000000000000000 ] - [ -0.0000538200000000, 0.0001337500000000, 0.0000000000000000 ] - [ -0.0002868400000000, -0.0002381800000000, 0.0000000000000000 ] - [ 0.0001153900000000, -0.0012883900000000, 0.0000007600000000 ] - [ -0.0003331700000000, 0.0000292400000000, 0.0001863000000000 ] - [ -0.0009318600000000, 0.0000727400000000, 0.0000950600000000 ] - [ -0.0006175500000000, -0.0004397100000000, 0.0001310500000000 ] - [ -0.0060502800000000, 0.0021349900000000, -0.0036613200000000 ] - [ -0.0001263800000000, 0.0005572000000000, -0.0000773000000000 ] - [ -0.0007940000000000, 0.0000016900000000, -0.0001136100000000 ] - [ -0.0003493900000000, 0.0010864600000000, -0.0001175400000000 ] - [ 0.0032309300000000, -0.0006389400000000, -0.0017691000000000 ] - [ 0.0010127800000000, -0.0002674600000000, -0.0003674600000000 ] - [ -0.0000683500000000, 0.0000327000000000, 0.0000506700000000 ] - [ -0.0001155400000000, 0.0001460000000000, 0.0000999900000000 ] - [ -0.0031324300000000, 0.0015093200000000, -0.0114117600000000 ] - [ 0.0009481800000000, 0.0003238000000000, -0.0005699200000000 ] - [ -0.0002152100000000, -0.0002118700000000, 0.0001625000000000 ] - [ 0.0003971300000000, 0.0003871400000000, -0.0003064600000000 ] - [ 0.0001422400000000, -0.0005080400000000, 0.0002855200000000 ] - [ 0.0001004100000000, 0.0009790000000000, -0.0004397600000000 ] - [ -0.0001595300000000, 0.0012741000000000, -0.0007757500000000 ] - [ 0.0001593500000000, -0.0002127900000000, 0.0001325200000000 ]- atom: 53 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0087208900000000, 0.0042221900000000, 0.0014409100000000 ] - [ 0.0022668100000000, -0.0006856300000000, 0.0009779300000000 ] - [ 0.0002966500000000, -0.0004837400000000, 0.0010285300000000 ] - [ 0.0003857800000000, 0.0003786700000000, 0.0010237700000000 ] - [ 0.0020354200000000, 0.0002481000000000, 0.0006883500000000 ] - [ 0.0022991600000000, 0.0018528900000000, -0.0016531800000000 ] - [ 0.0008247000000000, 0.0009950700000000, 0.0008254300000000 ] - [ 0.0001632200000000, -0.0000925200000000, 0.0010655500000000 ] - [ -0.0615849000000000, -0.0166337600000000, 0.0716112600000000 ] - [ 0.0010906000000000, -0.0000092000000000, 0.0012750600000000 ] - [ -0.0006658000000000, -0.0007317300000000, 0.0009108000000000 ] - [ 0.0000510100000000, 0.0005827800000000, 0.0011348000000000 ] - [ -0.0006876400000000, 0.0036193100000000, 0.0006365600000000 ] - [ 0.0009248600000000, 0.0001608100000000, 0.0010661100000000 ] - [ 0.0000632900000000, -0.0002065600000000, 0.0011271800000000 ] - [ 0.0001082500000000, 0.0019381200000000, 0.0008378900000000 ] - [ 0.0020354200000000, 0.0002481000000000, -0.0006883500000000 ] - [ 0.0022991600000000, 0.0018528900000000, 0.0016531800000000 ] - [ 0.0008247000000000, 0.0009950700000000, -0.0008254300000000 ] - [ 0.0001632200000000, -0.0000925200000000, -0.0010655500000000 ] - [ 0.0009053500000000, -0.0012690400000000, -0.0008570200000000 ] - [ 0.0006149000000000, 0.0009932000000000, -0.0009796500000000 ] - [ -0.0002044300000000, 0.0008443200000000, -0.0015174800000000 ] - [ 0.0001169000000000, -0.0007625400000000, -0.0009042200000000 ] - [ -0.0006876400000000, 0.0036193100000000, -0.0006365600000000 ] - [ 0.0009248600000000, 0.0001608100000000, -0.0010661100000000 ] - [ 0.0000632900000000, -0.0002065600000000, -0.0011271800000000 ] - [ 0.0001082500000000, 0.0019381200000000, -0.0008378900000000 ] - [ 0.0020061700000000, -0.0010280300000000, -0.0023094100000000 ] - [ 0.0012779200000000, 0.0005925100000000, -0.0008593200000000 ] - [ -0.0004711700000000, 0.0006051200000000, -0.0009606300000000 ] - [ -0.0005784400000000, 0.0002768000000000, -0.0009206700000000 ] - [ 0.0020061700000000, -0.0010280300000000, 0.0023094100000000 ] - [ 0.0012779200000000, 0.0005925100000000, 0.0008593200000000 ] - [ -0.0004711700000000, 0.0006051200000000, 0.0009606300000000 ] - [ -0.0005784400000000, 0.0002768000000000, 0.0009206700000000 ] - [ 0.0087208900000000, 0.0042221900000000, -0.0014409100000000 ] - [ 0.0022668100000000, -0.0006856300000000, -0.0009779300000000 ] - [ 0.0002966500000000, -0.0004837400000000, -0.0010285300000000 ] - [ 0.0003857800000000, 0.0003786700000000, -0.0010237700000000 ] - [ -0.0615849000000000, -0.0166337600000000, -0.0716112600000000 ] - [ 0.0010906000000000, -0.0000092000000000, -0.0012750600000000 ] - [ -0.0006658000000000, -0.0007317300000000, -0.0009108000000000 ] - [ 0.0000510100000000, 0.0005827800000000, -0.0011348000000000 ] - [ 0.0009053500000000, -0.0012690400000000, 0.0008570200000000 ] - [ 0.0006149000000000, 0.0009932000000000, 0.0009796500000000 ] - [ -0.0002044300000000, 0.0008443200000000, 0.0015174800000000 ] - [ 0.0001169000000000, -0.0007625400000000, 0.0009042200000000 ] - [ 0.0001684800000000, -0.0003375000000000, -0.0000741600000000 ] - [ 0.0001504700000000, -0.0015396800000000, 0.0002368000000000 ] - [ 0.0004567100000000, -0.0010264400000000, -0.0001757800000000 ] - [ 0.0007117400000000, -0.0001697300000000, -0.0001116000000000 ] - [ 0.1165708100000000, 0.0333630900000000, 0.0000000000000000 ] - [ -0.0003075800000000, 0.0000434500000000, 0.0000000000000000 ] - [ 0.0002919400000000, 0.0002879100000000, 0.0000000000000000 ] - [ 0.0000347400000000, -0.0001549300000000, 0.0000000000000000 ] - [ 0.0046451900000000, -0.0013705900000000, -0.0034205600000000 ] - [ -0.0012038600000000, 0.0002122400000000, 0.0001713000000000 ] - [ -0.0005363000000000, 0.0007654400000000, 0.0001348400000000 ] - [ -0.0009808100000000, -0.0003177100000000, 0.0001311800000000 ] - [ -0.0014456300000000, 0.0009050600000000, -0.0002488400000000 ] - [ -0.0010171500000000, 0.0004718700000000, 0.0004326900000000 ] - [ -0.0001059900000000, 0.0005720400000000, -0.0001043300000000 ] - [ 0.0001410000000000, 0.0008328100000000, -0.0001301300000000 ] - [ 0.0010281100000000, -0.0022787800000000, 0.0000431200000000 ] - [ -0.0000073300000000, 0.0008542000000000, -0.0001440800000000 ] - [ 0.0005733100000000, 0.0006428600000000, -0.0001400600000000 ] - [ 0.0008621000000000, -0.0002092400000000, -0.0001257500000000 ] - [ 0.0031473700000000, -0.0015176300000000, -0.0114142100000000 ] - [ -0.0009462100000000, -0.0003229500000000, -0.0005688100000000 ] - [ 0.0002152200000000, 0.0002117900000000, 0.0001623200000000 ] - [ -0.0003973400000000, -0.0003872500000000, -0.0003068700000000 ] - [ -0.0019222300000000, -0.0004907200000000, 0.0000000000000000 ] - [ -0.0010069400000000, 0.0002728400000000, 0.0000000000000000 ] - [ -0.0001666700000000, 0.0001860000000000, 0.0000000000000000 ] - [ -0.0001672100000000, -0.0000762700000000, 0.0000000000000000 ] - [ 0.0001684800000000, -0.0003375000000000, 0.0000741600000000 ] - [ 0.0001504700000000, -0.0015396800000000, -0.0002368000000000 ] - [ 0.0004567100000000, -0.0010264400000000, 0.0001757800000000 ] - [ 0.0007117400000000, -0.0001697300000000, 0.0001116000000000 ] - [ -0.0014475300000000, 0.0005083500000000, -0.0002495600000000 ] - [ -0.0009987300000000, -0.0008067700000000, -0.0000636800000000 ] - [ -0.0004012700000000, -0.0008523600000000, -0.0001557600000000 ] - [ -0.0007168100000000, -0.0003367900000000, -0.0001196000000000 ] - [ -0.0120266900000000, -0.0020664800000000, 0.0148512300000000 ] - [ -0.0011307900000000, -0.0007596700000000, -0.0001702700000000 ] - [ 0.0001172500000000, -0.0006086500000000, -0.0001181300000000 ] - [ -0.0001603800000000, -0.0010397900000000, -0.0001511100000000 ] - [ -0.0003840100000000, 0.0001681300000000, 0.0000000000000000 ] - [ -0.0003840300000000, -0.0001515700000000, 0.0000000000000000 ] - [ 0.0002252900000000, -0.0002194500000000, 0.0000000000000000 ] - [ 0.0002372000000000, -0.0001387700000000, 0.0000000000000000 ] - [ -0.0014456300000000, 0.0009050600000000, 0.0002488400000000 ] - [ -0.0010171500000000, 0.0004718700000000, -0.0004326900000000 ] - [ -0.0001059900000000, 0.0005720400000000, 0.0001043300000000 ] - [ 0.0001410000000000, 0.0008328100000000, 0.0001301300000000 ] - [ -0.0002620200000000, 0.0005128400000000, 0.0000000000000000 ] - [ -0.0001694800000000, -0.0002786300000000, 0.0000000000000000 ] - [ 0.0001067400000000, -0.0001198500000000, 0.0000000000000000 ] - [ -0.0000584700000000, 0.0003230700000000, 0.0000000000000000 ] - [ -0.0001416200000000, 0.0005062500000000, 0.0002843500000000 ] - [ -0.0000995900000000, -0.0009769600000000, -0.0004382500000000 ] - [ 0.0001543800000000, -0.0012819800000000, -0.0007795000000000 ] - [ -0.0001591100000000, 0.0002138300000000, 0.0001330400000000 ] - [ 0.0005678700000000, -0.0009618100000000, 0.0000000000000000 ] - [ -0.0002839800000000, -0.0001308200000000, 0.0000000000000000 ] - [ -0.0000565500000000, -0.0000001000000000, 0.0000000000000000 ] - [ -0.0000728200000000, -0.0008257800000000, 0.0000000000000000 ] - [ -0.0032159900000000, 0.0006390700000000, -0.0017642400000000 ] - [ -0.0010100500000000, 0.0002662700000000, -0.0003645800000000 ] - [ 0.0000699900000000, -0.0000336800000000, 0.0000517600000000 ] - [ 0.0001148900000000, -0.0001452300000000, 0.0000993800000000 ] - [ -0.0120266900000000, -0.0020664800000000, -0.0148512300000000 ] - [ -0.0011307900000000, -0.0007596700000000, 0.0001702700000000 ] - [ 0.0001172500000000, -0.0006086500000000, 0.0001181300000000 ] - [ -0.0001603800000000, -0.0010397900000000, 0.0001511100000000 ] - [ 0.0010281100000000, -0.0022787800000000, -0.0000431200000000 ] - [ -0.0000073300000000, 0.0008542000000000, 0.0001440800000000 ] - [ 0.0005733100000000, 0.0006428600000000, 0.0001400600000000 ] - [ 0.0008621000000000, -0.0002092400000000, 0.0001257500000000 ] - [ -0.0007525900000000, -0.0001412800000000, 0.0000000000000000 ] - [ -0.0003126200000000, -0.0003339600000000, 0.0000000000000000 ] - [ -0.0003470700000000, -0.0003764000000000, 0.0000000000000000 ] - [ -0.0001134300000000, -0.0000036900000000, 0.0000000000000000 ] - [ -0.0014475300000000, 0.0005083500000000, 0.0002495600000000 ] - [ -0.0009987300000000, -0.0008067700000000, 0.0000636800000000 ] - [ -0.0004012700000000, -0.0008523600000000, 0.0001557600000000 ] - [ -0.0007168100000000, -0.0003367900000000, 0.0001196000000000 ] - [ 0.0046451900000000, -0.0013705900000000, 0.0034205600000000 ] - [ -0.0012038600000000, 0.0002122400000000, -0.0001713000000000 ] - [ -0.0005363000000000, 0.0007654400000000, -0.0001348400000000 ] - [ -0.0009808100000000, -0.0003177100000000, -0.0001311800000000 ] - [ -0.0032159900000000, 0.0006390700000000, 0.0017642400000000 ] - [ -0.0010100500000000, 0.0002662700000000, 0.0003645800000000 ] - [ 0.0000699900000000, -0.0000336800000000, -0.0000517600000000 ] - [ 0.0001148900000000, -0.0001452300000000, -0.0000993800000000 ] - [ 0.0031473700000000, -0.0015176300000000, 0.0114142100000000 ] - [ -0.0009462100000000, -0.0003229500000000, 0.0005688100000000 ] - [ 0.0002152200000000, 0.0002117900000000, -0.0001623200000000 ] - [ -0.0003973400000000, -0.0003872500000000, 0.0003068700000000 ] - [ -0.0001416200000000, 0.0005062500000000, -0.0002843500000000 ] - [ -0.0000995900000000, -0.0009769600000000, 0.0004382500000000 ] - [ 0.0001543800000000, -0.0012819800000000, 0.0007795000000000 ] - [ -0.0001591100000000, 0.0002138300000000, -0.0001330400000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0167730100000000, 0.0033067500000000, 0.0092489900000000 ] - [ -0.0001457400000000, -0.0000385700000000, 0.0017812700000000 ] - [ 0.0003591000000000, -0.0001643900000000, 0.0011868900000000 ] - [ 0.0004907000000000, -0.0004282600000000, 0.0011186300000000 ] - [ -0.0002076400000000, 0.0003508300000000, 0.0006595400000000 ] - [ 0.0154159200000000, 0.0089003900000000, -0.0179360700000000 ] - [ 0.0002000100000000, -0.0003552400000000, 0.0006595400000000 ] - [ 0.0004045100000000, 0.0002335500000000, 0.0009037800000000 ] - [ -0.0645097700000000, -0.0372447300000000, 0.2054685800000000 ] - [ -0.0004613700000000, -0.0001920000000000, 0.0012037300000000 ] - [ -0.0004703100000000, -0.0002715300000000, 0.0010765200000000 ] - [ -0.0003969600000000, -0.0003035600000000, 0.0012037300000000 ] - [ 0.0112502400000000, 0.0128724800000000, 0.0092489900000000 ] - [ -0.0001255300000000, 0.0006390900000000, 0.0011186300000000 ] - [ 0.0000371900000000, 0.0003931800000000, 0.0011868900000000 ] - [ -0.0001062700000000, -0.0001069400000000, 0.0017812700000000 ] - [ 0.0010443400000000, 0.0001284700000000, -0.0013079200000000 ] - [ -0.0145039700000000, -0.0083738700000000, -0.0198703900000000 ] - [ 0.0006334300000000, 0.0008401900000000, -0.0013079200000000 ] - [ 0.0004236000000000, 0.0002445700000000, -0.0010653600000000 ] - [ 0.0004838500000000, -0.0010055800000000, -0.0013318400000000 ] - [ -0.0022507400000000, -0.0031745400000000, -0.0025975700000000 ] - [ 0.0000896000000000, 0.0021320200000000, -0.0043918800000000 ] - [ -0.0000234700000000, -0.0004651500000000, -0.0010758000000000 ] - [ -0.0112208500000000, -0.0118789800000000, 0.0072856800000000 ] - [ 0.0001274300000000, 0.0003198300000000, -0.0008471500000000 ] - [ -0.0000381700000000, 0.0005664700000000, -0.0007791200000000 ] - [ 0.0001045400000000, 0.0010776300000000, -0.0001776700000000 ] - [ 0.0018911800000000, -0.0009884200000000, -0.0043918800000000 ] - [ -0.0038746100000000, -0.0003619300000000, -0.0025975700000000 ] - [ -0.0006289400000000, 0.0009218100000000, -0.0013318400000000 ] - [ -0.0004145700000000, 0.0002122500000000, -0.0010758000000000 ] - [ -0.0027144200000000, 0.0014645300000000, -0.0024193800000000 ] - [ 0.0030670000000000, 0.0008463500000000, -0.0006242000000000 ] - [ -0.0002029300000000, -0.0004365400000000, 0.0006339700000000 ] - [ -0.0004186200000000, 0.0002700000000000, 0.0008897400000000 ] - [ -0.0158979200000000, -0.0037780500000000, 0.0072856800000000 ] - [ 0.0009855200000000, -0.0004482800000000, -0.0001776700000000 ] - [ 0.0004714900000000, -0.0003163000000000, -0.0007791200000000 ] - [ 0.0003407000000000, -0.0000495600000000, -0.0008471500000000 ] - [ 0.0691066700000000, 0.0398987500000000, 0.2165373200000000 ] - [ -0.0003624200000000, -0.0002873500000000, -0.0007657000000000 ] - [ -0.0003616700000000, -0.0002088100000000, -0.0008912200000000 ] - [ -0.0004300600000000, -0.0001701900000000, -0.0007657000000000 ] - [ -0.0004795200000000, 0.0000425200000000, 0.0006339700000000 ] - [ 0.0022664600000000, 0.0022329300000000, -0.0006242000000000 ] - [ -0.0000888900000000, -0.0030830200000000, -0.0024193800000000 ] - [ 0.0000245200000000, -0.0004975400000000, 0.0008897400000000 ] - [ 0.0008685700000000, -0.0004886200000000, -0.0000427400000000 ] - [ -0.0023169700000000, -0.0040581300000000, 0.0023131200000000 ] - [ 0.0010291700000000, 0.0004967900000000, 0.0003542300000000 ] - [ 0.0006550900000000, -0.0003719100000000, -0.0000979100000000 ] - [ -0.0053749300000000, -0.0031032200000000, -0.5348016000000000 ] - [ 0.0002015500000000, 0.0001170200000000, -0.0002143400000000 ] - [ 0.0002028000000000, 0.0001170900000000, -0.0001035900000000 ] - [ 0.0002021200000000, 0.0001160400000000, -0.0002143400000000 ] - [ 0.0148057900000000, 0.0227044500000000, 0.0083462100000000 ] - [ -0.0006967100000000, 0.0004228100000000, 0.0000794700000000 ] - [ -0.0006645500000000, 0.0003448600000000, 0.0000808000000000 ] - [ -0.0007365700000000, 0.0002216900000000, -0.0000029700000000 ] - [ 0.0009448200000000, 0.0006428900000000, 0.0003542300000000 ] - [ -0.0046729300000000, 0.0000225100000000, 0.0023131200000000 ] - [ 0.0000111300000000, 0.0009965100000000, -0.0000427400000000 ] - [ 0.0000054600000000, 0.0007532800000000, -0.0000979100000000 ] - [ -0.0035828200000000, -0.0020685400000000, -0.0019632200000000 ] - [ 0.0008356400000000, 0.0002576200000000, -0.0002557700000000 ] - [ 0.0006670800000000, 0.0003851400000000, -0.0001772900000000 ] - [ 0.0006409300000000, 0.0005948800000000, -0.0002557700000000 ] - [ 0.0149227500000000, 0.0086156600000000, 0.0394685400000000 ] - [ -0.0001376000000000, -0.0000251900000000, -0.0000526600000000 ] - [ 0.0000128800000000, 0.0000074300000000, 0.0000058100000000 ] - [ -0.0000906200000000, -0.0001065700000000, -0.0000526600000000 ] - [ -0.0001997300000000, 0.0001125000000000, -0.0085551100000000 ] - [ -0.0001999600000000, 0.0001132000000000, -0.0005966600000000 ] - [ -0.0001994900000000, 0.0001123900000000, -0.0001679600000000 ] - [ -0.0001993800000000, 0.0001120200000000, -0.0001679500000000 ] - [ 0.0004647500000000, -0.0002790200000000, 0.0002066200000000 ] - [ 0.0036312200000000, 0.0032576600000000, 0.0025644500000000 ] - [ 0.0003045100000000, -0.0012693700000000, 0.0006043700000000 ] - [ 0.0006807800000000, -0.0003946400000000, 0.0001516600000000 ] - [ -0.0000692100000000, -0.0010045500000000, 0.0003442200000000 ] - [ -0.0016845500000000, -0.0009725800000000, 0.0002795100000000 ] - [ -0.0009045800000000, 0.0004423400000000, 0.0003442200000000 ] - [ -0.0006701900000000, -0.0003869300000000, -0.0000993800000000 ] - [ -0.0269426900000000, -0.0030146100000000, 0.0081239200000000 ] - [ 0.0001680200000000, -0.0007907600000000, -0.0002516500000000 ] - [ 0.0000315100000000, -0.0007919500000000, -0.0001684900000000 ] - [ -0.0000217800000000, -0.0007273000000000, -0.0001701400000000 ] - [ 0.0001988000000000, -0.0001120500000000, 0.0022565500000000 ] - [ 0.0001950400000000, -0.0001129500000000, 0.0022565800000000 ] - [ 0.0001996300000000, -0.0001132200000000, 0.0004719600000000 ] - [ 0.0001996400000000, -0.0001127900000000, 0.0000819400000000 ] - [ -0.0009470500000000, 0.0008983900000000, 0.0006043700000000 ] - [ 0.0046368300000000, 0.0015158900000000, 0.0025644500000000 ] - [ -0.0000092600000000, 0.0005420000000000, 0.0002066200000000 ] - [ -0.0000013700000000, 0.0007868900000000, 0.0001516600000000 ] - [ 0.0000017700000000, 0.0002295000000000, 0.0004719600000000 ] - [ -0.0000003000000000, 0.0002253900000000, 0.0022565800000000 ] - [ 0.0000023600000000, 0.0002281900000000, 0.0022565500000000 ] - [ 0.0000021400000000, 0.0002292800000000, 0.0000819400000000 ] - [ 0.0000768300000000, -0.0001661100000000, -0.0000624700000000 ] - [ -0.0003234200000000, -0.0009178600000000, -0.0003442700000000 ] - [ 0.0016461000000000, 0.0048751800000000, 0.0019283700000000 ] - [ -0.0000250800000000, 0.0000488800000000, 0.0000182400000000 ] - [ -0.0000024400000000, -0.0002292200000000, -0.0085551100000000 ] - [ -0.0000026800000000, -0.0002286800000000, -0.0001679500000000 ] - [ -0.0000024100000000, -0.0002289500000000, -0.0001679600000000 ] - [ -0.0000019500000000, -0.0002297800000000, -0.0005966600000000 ] - [ 0.0050450800000000, -0.0010120300000000, 0.0019283700000000 ] - [ -0.0009566000000000, 0.0001788400000000, -0.0003442700000000 ] - [ -0.0001054400000000, 0.0001495900000000, -0.0000624700000000 ] - [ 0.0000297900000000, -0.0000461700000000, 0.0000182400000000 ] - [ 0.0270655300000000, 0.0014699600000000, 0.0083462100000000 ] - [ -0.0001762900000000, -0.0007487300000000, -0.0000029700000000 ] - [ -0.0000336100000000, -0.0007479400000000, 0.0000808000000000 ] - [ 0.0000178100000000, -0.0008147800000000, 0.0000794700000000 ] - [ 0.0049191100000000, 0.0028400500000000, -0.0017135200000000 ] - [ 0.0004991100000000, 0.0005177100000000, -0.0000061400000000 ] - [ 0.0006706000000000, 0.0003871700000000, 0.0000733100000000 ] - [ 0.0006979100000000, 0.0001733800000000, -0.0000061400000000 ] - [ -0.0002038800000000, -0.0001170900000000, 0.0004661300000000 ] - [ -0.0002096900000000, -0.0001210700000000, 0.0153655000000000 ] - [ -0.0002033400000000, -0.0001180200000000, 0.0004661300000000 ] - [ -0.0002024100000000, -0.0001168600000000, 0.0000785400000000 ] - [ -0.0012706300000000, 0.0002354700000000, 0.0005954400000000 ] - [ 0.0003398900000000, 0.0001962400000000, 0.0005325200000000 ] - [ -0.0004313900000000, -0.0012181300000000, 0.0005954400000000 ] - [ -0.0006668300000000, -0.0003850000000000, 0.0001511600000000 ] - [ -0.0160820700000000, -0.0218257500000000, 0.0081239200000000 ] - [ -0.0006407600000000, 0.0003447900000000, -0.0001701400000000 ] - [ -0.0006701000000000, 0.0004232600000000, -0.0001684900000000 ] - [ -0.0006008100000000, 0.0005408800000000, -0.0002516500000000 ] - [ -0.0050522900000000, 0.0010152100000000, 0.0019333900000000 ] - [ 0.0009458100000000, -0.0001744600000000, -0.0003351200000000 ] - [ 0.0001060300000000, -0.0001506500000000, -0.0000629300000000 ] - [ -0.0000290000000000, 0.0000451100000000, 0.0000177100000000 ] - [ -0.0150535800000000, -0.0086911900000000, 0.0401162200000000 ] - [ 0.0001338000000000, 0.0000240600000000, -0.0000505600000000 ] - [ -0.0000115400000000, -0.0000066700000000, 0.0000047600000000 ] - [ 0.0000877300000000, 0.0001038400000000, -0.0000505600000000 ] - [ -0.0000774500000000, 0.0001671500000000, -0.0000629300000000 ] - [ 0.0003218100000000, 0.0009063300000000, -0.0003351200000000 ] - [ -0.0016469500000000, -0.0048830200000000, 0.0019333900000000 ] - [ 0.0000245700000000, -0.0000476700000000, 0.0000177100000000 ]- atom: 69 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0151141400000000, -0.0052056900000000, 0.0007183000000000 ] - [ -0.0042163300000000, 0.0019530600000000, 0.0038914700000000 ] - [ 0.0008317200000000, -0.0002833200000000, 0.0008449100000000 ] - [ 0.0005477100000000, -0.0016645100000000, 0.0009951600000000 ] - [ -0.0020333100000000, 0.0000670500000000, 0.0015183600000000 ] - [ 0.0034994000000000, 0.0015191900000000, -0.0093214100000000 ] - [ -0.0006045500000000, -0.0014438900000000, 0.0013807200000000 ] - [ 0.0010355400000000, 0.0008283700000000, 0.0007890300000000 ] - [ 0.1378214400000000, 0.0643609000000000, 0.1147125200000000 ] - [ -0.0034845100000000, -0.0003643600000000, 0.0005652700000000 ] - [ 0.0002277800000000, 0.0004137500000000, 0.0011668100000000 ] - [ -0.0016007000000000, -0.0023121700000000, 0.0006643300000000 ] - [ -0.0056552000000000, -0.0087801300000000, 0.0007239700000000 ] - [ -0.0017394800000000, 0.0016171300000000, 0.0009930800000000 ] - [ -0.0000957300000000, 0.0012737300000000, 0.0007610100000000 ] - [ 0.0000561600000000, -0.0035553400000000, 0.0032398300000000 ] - [ -0.0026552900000000, 0.0001145600000000, -0.0014020900000000 ] - [ 0.1351454800000000, 0.0615918400000000, 0.1069581700000000 ] - [ -0.0007693500000000, -0.0018340400000000, -0.0013039200000000 ] - [ 0.0010593700000000, 0.0008899100000000, -0.0008014500000000 ] - [ -0.0017389100000000, 0.0006631400000000, -0.0009750200000000 ] - [ -0.0056863600000000, -0.0097360300000000, -0.0012374200000000 ] - [ 0.0000600900000000, -0.0045119100000000, 0.0012723500000000 ] - [ -0.0000932900000000, 0.0003117300000000, -0.0012064100000000 ] - [ 0.0005037700000000, -0.0005761700000000, -0.0045160300000000 ] - [ -0.0012973000000000, 0.0011938400000000, -0.0007288800000000 ] - [ -0.0000557700000000, 0.0011769800000000, -0.0009026900000000 ] - [ 0.0000323700000000, -0.0020136600000000, -0.0013628800000000 ] - [ -0.0050608400000000, 0.0024416400000000, 0.0019413300000000 ] - [ -0.0158989500000000, -0.0046842600000000, -0.0012421700000000 ] - [ -0.0002878800000000, -0.0011804900000000, -0.0009673800000000 ] - [ -0.0000018000000000, 0.0001962900000000, -0.0011184500000000 ] - [ -0.0030362300000000, 0.0014458800000000, 0.0008637200000000 ] - [ -0.0004450700000000, 0.0000443900000000, -0.0039016100000000 ] - [ -0.0003935800000000, -0.0008383500000000, 0.0011105400000000 ] - [ -0.0000400300000000, 0.0002072400000000, 0.0010456500000000 ] - [ 0.0004158500000000, -0.0004407400000000, -0.0058913400000000 ] - [ -0.0022032700000000, 0.0009632200000000, -0.0011031600000000 ] - [ 0.0007933600000000, -0.0002728000000000, -0.0009179200000000 ] - [ 0.0004420600000000, -0.0013229400000000, -0.0008522600000000 ] - [ 0.0026996200000000, 0.0010540500000000, -0.0112484500000000 ] - [ -0.0028651300000000, -0.0004112900000000, -0.0004511100000000 ] - [ 0.0002038300000000, 0.0003519600000000, -0.0011794700000000 ] - [ -0.0014360300000000, -0.0019225000000000, -0.0005879800000000 ] - [ -0.0012945400000000, 0.0002371900000000, 0.0012408600000000 ] - [ 0.0004875700000000, -0.0015414900000000, -0.0025451400000000 ] - [ 0.0000357900000000, -0.0029682300000000, 0.0006071200000000 ] - [ -0.0000534500000000, 0.0002156000000000, 0.0010655900000000 ] - [ 0.0014545800000000, -0.0002670800000000, -0.0002191700000000 ] - [ 0.0001100000000000, -0.0000146400000000, 0.0018550300000000 ] - [ 0.0012387800000000, 0.0009777700000000, -0.0001284200000000 ] - [ 0.0004584500000000, -0.0008304400000000, -0.0001122900000000 ] - [ -0.0029963900000000, 0.0016259700000000, 0.0149332900000000 ] - [ 0.0011471900000000, 0.0001911200000000, -0.0001361400000000 ] - [ -0.0000149300000000, -0.0000906600000000, 0.0000111500000000 ] - [ 0.0005974300000000, 0.0007622600000000, -0.0000901800000000 ] - [ -0.0012340400000000, 0.0007376100000000, 0.0020964000000000 ] - [ 0.0001248900000000, 0.0005019800000000, 0.0000295300000000 ] - [ -0.0008719200000000, -0.0000635300000000, 0.0001361800000000 ] - [ -0.0000905300000000, 0.0017472800000000, 0.0001202000000000 ] - [ 0.0018169900000000, 0.0006339600000000, -0.0001879700000000 ] - [ -0.0007826400000000, 0.0005825100000000, 0.0019200500000000 ] - [ 0.0003438900000000, 0.0012724800000000, -0.0001904900000000 ] - [ -0.0003386400000000, 0.0006598800000000, -0.0001062200000000 ] - [ 0.0032008800000000, 0.0040549700000000, 0.0000287000000000 ] - [ 0.0021414200000000, -0.0010977600000000, -0.0004804000000000 ] - [ 0.0007343700000000, 0.0002332900000000, -0.0001044800000000 ] - [ 0.0000883600000000, 0.0018976100000000, -0.0003804200000000 ] - [ -0.3235749500000000, -0.1610199800000000, -0.2850602200000000 ] - [ 0.0018037200000000, 0.0005671800000000, 0.0010236600000000 ] - [ -0.0004941800000000, -0.0003770500000000, -0.0003546600000000 ] - [ 0.0010404000000000, 0.0010070300000000, 0.0007749100000000 ] - [ 0.0030396400000000, 0.0007895000000000, 0.0050681000000000 ] - [ 0.0008166700000000, -0.0003392600000000, -0.0009483000000000 ] - [ -0.0003099300000000, 0.0001668000000000, 0.0000294900000000 ] - [ -0.0002638700000000, 0.0004977300000000, -0.0001056400000000 ] - [ 0.0016612100000000, -0.0003292700000000, 0.0001754000000000 ] - [ 0.0079216700000000, 0.0159380600000000, 0.0069123800000000 ] - [ 0.0014304900000000, 0.0014890500000000, -0.0001199500000000 ] - [ 0.0004604700000000, -0.0008777300000000, 0.0001372800000000 ] - [ 0.0002781400000000, -0.0013669200000000, -0.0001592300000000 ] - [ -0.0008462200000000, 0.0001551500000000, 0.0009196800000000 ] - [ -0.0010778300000000, 0.0006634400000000, -0.0001150100000000 ] - [ -0.0006111500000000, -0.0005242000000000, -0.0001206900000000 ] - [ 0.0319371300000000, 0.0048779000000000, 0.0127394000000000 ] - [ 0.0026195500000000, -0.0010063200000000, -0.0004294800000000 ] - [ -0.0003606200000000, -0.0008995500000000, -0.0001357600000000 ] - [ 0.0003557700000000, -0.0001375100000000, -0.0000849400000000 ] - [ 0.0012052100000000, -0.0005642000000000, -0.0009540400000000 ] - [ 0.0034064300000000, 0.0005577900000000, 0.0050295700000000 ] - [ 0.0001249100000000, 0.0002727000000000, -0.0001058500000000 ] - [ 0.0000781500000000, -0.0000568100000000, 0.0000293600000000 ] - [ 0.0026297500000000, 0.0005373000000000, -0.0001839800000000 ] - [ 0.0314348800000000, 0.0063958000000000, 0.0127235600000000 ] - [ 0.0003618800000000, 0.0014061300000000, 0.0001622300000000 ] - [ -0.0003553200000000, 0.0006451700000000, 0.0001115000000000 ] - [ 0.0004511900000000, -0.0000972000000000, -0.0001846500000000 ] - [ 0.0009868000000000, 0.0021686700000000, 0.0033984900000000 ] - [ -0.0000563600000000, 0.0011193200000000, -0.0006301700000000 ] - [ 0.0000848200000000, -0.0000239600000000, 0.0000529000000000 ] - [ 0.0002028100000000, -0.0005001600000000, -0.0002855400000000 ] - [ -0.0001202200000000, 0.0017300600000000, 0.0015273100000000 ] - [ -0.0001228900000000, 0.0017263200000000, 0.0015256000000000 ] - [ 0.0002028800000000, -0.0004984000000000, -0.0002845200000000 ] - [ 0.0009718400000000, 0.0017000100000000, 0.0034057100000000 ] - [ 0.0004416200000000, -0.0005646900000000, -0.0001811400000000 ] - [ 0.0000755100000000, -0.0004937700000000, 0.0000555800000000 ] - [ -0.0000648000000000, 0.0006519600000000, -0.0006269300000000 ] - [ 0.0014358300000000, -0.0008271300000000, 0.0016846300000000 ] - [ 0.0014411500000000, -0.0008277200000000, 0.0016827300000000 ] - [ -0.0002190600000000, 0.0002549000000000, -0.0001758500000000 ] - [ -0.0002201300000000, 0.0002560200000000, -0.0001767000000000 ] - [ -0.0008208500000000, -0.0009610500000000, 0.0021702300000000 ] - [ 0.0018112200000000, -0.0009100900000000, 0.0000666500000000 ] - [ -0.0003442600000000, -0.0008849600000000, 0.0001478400000000 ] - [ 0.0003374600000000, -0.0002708200000000, 0.0000634300000000 ] - [ 0.0004783800000000, 0.0009366600000000, 0.0011707500000000 ] - [ 0.0016129500000000, -0.0005886100000000, 0.0000887500000000 ] - [ 0.0007237500000000, 0.0002514200000000, 0.0001266100000000 ] - [ 0.0002559700000000, 0.0014425400000000, 0.0001324500000000 ] - [ 0.0007463200000000, -0.0000516600000000, -0.0001351500000000 ] - [ -0.0032849300000000, 0.0014006700000000, 0.0150393600000000 ] - [ 0.0001960300000000, 0.0005194500000000, -0.0000880900000000 ] - [ -0.0004162000000000, -0.0003328500000000, 0.0000133200000000 ] - [ 0.0008097200000000, -0.0018794600000000, -0.0002281300000000 ] - [ 0.0018735300000000, 0.0032424400000000, 0.0002815200000000 ] - [ -0.0012457900000000, 0.0011187800000000, -0.0001266500000000 ] - [ -0.0006003700000000, -0.0005423400000000, 0.0001493200000000 ] - [ 0.0065162900000000, 0.0167833800000000, 0.0067098300000000 ] - [ 0.0003305900000000, 0.0004403000000000, -0.0000728000000000 ] - [ -0.0008698800000000, -0.0001112200000000, -0.0001109700000000 ] - [ 0.0001009800000000, 0.0022577100000000, -0.0003681500000000 ] - [ 0.0054145500000000, -0.0015182700000000, -0.0032978700000000 ] - [ 0.0053913700000000, -0.0015160100000000, -0.0032831700000000 ] - [ -0.0002748300000000, 0.0003228700000000, 0.0002072100000000 ] - [ -0.0002758200000000, 0.0003239300000000, 0.0002079800000000 ] - [ -0.0053571300000000, -0.0029110400000000, 0.0069935100000000 ] - [ 0.0015106700000000, 0.0005078100000000, -0.0009112600000000 ] - [ -0.0004765100000000, -0.0003500000000000, 0.0003453600000000 ] - [ 0.0009138900000000, 0.0008523300000000, -0.0007013600000000 ] - [ 0.0002751300000000, -0.0006425100000000, 0.0003389400000000 ] - [ 0.0005116200000000, 0.0043424400000000, -0.0026561100000000 ] - [ 0.0005079300000000, 0.0043429400000000, -0.0026570000000000 ] - [ 0.0002751600000000, -0.0006398600000000, 0.0003376300000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0078827300000000, -0.0015692400000000, 0.0013563000000000 ] - [ -0.0019884100000000, 0.0011909500000000, 0.0029010500000000 ] - [ 0.0007460400000000, -0.0004184900000000, 0.0009033700000000 ] - [ 0.0004861400000000, -0.0012991900000000, 0.0009974100000000 ] - [ -0.0010904300000000, 0.0001903500000000, 0.0012666300000000 ] - [ 0.0003971300000000, 0.0002292800000000, -0.0198424000000000 ] - [ -0.0003803700000000, -0.0010395100000000, 0.0012666300000000 ] - [ 0.0008966600000000, 0.0005176800000000, 0.0008336900000000 ] - [ 0.1144027000000000, 0.0660504300000000, 0.1421277800000000 ] - [ -0.0021597700000000, -0.0002615700000000, 0.0007445600000000 ] - [ 0.0000851400000000, 0.0000491600000000, 0.0011292900000000 ] - [ -0.0013064100000000, -0.0017396300000000, 0.0007445600000000 ] - [ -0.0053003600000000, -0.0060420300000000, 0.0013563000000000 ] - [ -0.0008820600000000, 0.0010706100000000, 0.0009974100000000 ] - [ 0.0000106000000000, 0.0008553400000000, 0.0009033700000000 ] - [ 0.0000371900000000, -0.0023174900000000, 0.0029010500000000 ] - [ -0.0013286200000000, 0.0002173200000000, -0.0012249000000000 ] - [ 0.1092255200000000, 0.0630613900000000, 0.1361576400000000 ] - [ -0.0004761000000000, -0.0012592800000000, -0.0012249000000000 ] - [ 0.0009153700000000, 0.0005284900000000, -0.0008396100000000 ] - [ -0.0008800900000000, 0.0001082200000000, -0.0009693300000000 ] - [ -0.0053328200000000, -0.0070367700000000, -0.0006138600000000 ] - [ 0.0000385200000000, -0.0032730000000000, 0.0009279800000000 ] - [ 0.0000116500000000, -0.0001055000000000, -0.0010630700000000 ] - [ -0.0015418300000000, -0.0017259700000000, -0.0034615100000000 ] - [ -0.0007350700000000, 0.0009200700000000, -0.0009090900000000 ] - [ 0.0000167200000000, 0.0008261600000000, -0.0009488700000000 ] - [ 0.0000118900000000, -0.0014902600000000, -0.0018220900000000 ] - [ -0.0028152400000000, 0.0016698600000000, 0.0009279800000000 ] - [ -0.0087604400000000, -0.0010999700000000, -0.0006138600000000 ] - [ -0.0003463300000000, -0.0008162900000000, -0.0009693300000000 ] - [ -0.0000855400000000, 0.0000628400000000, -0.0010630700000000 ] - [ -0.0021210900000000, 0.0012387400000000, 0.0001374600000000 ] - [ -0.0030617300000000, 0.0000153100000000, -0.0015143600000000 ] - [ -0.0004022200000000, -0.0006165600000000, 0.0010559500000000 ] - [ -0.0001077900000000, 0.0000832800000000, 0.0010164800000000 ] - [ -0.0022656500000000, -0.0004722800000000, -0.0034615100000000 ] - [ -0.0012846600000000, 0.0007554200000000, -0.0018220900000000 ] - [ 0.0007238300000000, -0.0003985900000000, -0.0009488700000000 ] - [ 0.0004292600000000, -0.0010966200000000, -0.0009090900000000 ] - [ -0.0004716900000000, -0.0002723300000000, -0.0218431100000000 ] - [ -0.0019194400000000, -0.0002890300000000, -0.0007010800000000 ] - [ 0.0000665600000000, 0.0000384300000000, -0.0011345100000000 ] - [ -0.0012100300000000, -0.0015177700000000, -0.0007010800000000 ] - [ -0.0007350700000000, -0.0000400500000000, 0.0010559500000000 ] - [ -0.0015176000000000, -0.0026591900000000, -0.0015143600000000 ] - [ 0.0000122400000000, -0.0024562900000000, 0.0001374600000000 ] - [ 0.0000182300000000, -0.0001349900000000, 0.0010164800000000 ] - [ 0.0011364800000000, -0.0003441900000000, -0.0001683600000000 ] - [ 0.0018570600000000, 0.0023926000000000, 0.0034866700000000 ] - [ 0.0011296100000000, 0.0006848900000000, -0.0000530800000000 ] - [ 0.0005162400000000, -0.0006129600000000, -0.0001073600000000 ] - [ 0.0117130600000000, 0.0067625400000000, 0.0400951200000000 ] - [ 0.0007722700000000, 0.0001425600000000, -0.0000534100000000 ] - [ 0.0000405800000000, 0.0000234300000000, 0.0000038400000000 ] - [ 0.0005096000000000, 0.0005975200000000, -0.0000534100000000 ] - [ 0.0005466400000000, 0.0032047000000000, 0.0037515500000000 ] - [ -0.0001992500000000, 0.0004232900000000, 0.0000825600000000 ] - [ -0.0008189800000000, 0.0001544100000000, 0.0001436700000000 ] - [ -0.0002065800000000, 0.0014507000000000, 0.0001971700000000 ] - [ 0.0011579400000000, 0.0006358200000000, -0.0000530800000000 ] - [ 0.0030005800000000, 0.0004119600000000, 0.0034866700000000 ] - [ 0.0002701600000000, 0.0011563100000000, -0.0001683600000000 ] - [ -0.0002727200000000, 0.0007535500000000, -0.0001073600000000 ] - [ 0.0031482100000000, 0.0018176200000000, -0.0002663700000000 ] - [ 0.0014126400000000, -0.0004859600000000, -0.0003609300000000 ] - [ 0.0006625700000000, 0.0003825400000000, -0.0001222200000000 ] - [ 0.0002854700000000, 0.0014663700000000, -0.0003609300000000 ] - [ -0.2850636800000000, -0.1645815900000000, -0.3413755300000000 ] - [ 0.0010237100000000, 0.0003038000000000, 0.0005714500000000 ] - [ -0.0003548800000000, -0.0002048900000000, -0.0002518600000000 ] - [ 0.0007749600000000, 0.0007346600000000, 0.0005714500000000 ] - [ 0.0015645300000000, 0.0002339000000000, 0.0019194400000000 ] - [ 0.0001662000000000, -0.0001829600000000, -0.0003415200000000 ] - [ -0.0002996400000000, 0.0002085900000000, 0.0000182100000000 ] - [ -0.0002509200000000, 0.0004120800000000, -0.0000628000000000 ] - [ 0.0012079600000000, -0.0003716000000000, 0.0001517900000000 ] - [ 0.0106224100000000, 0.0128150300000000, -0.0000418700000000 ] - [ 0.0012461600000000, 0.0009811600000000, -0.0000891600000000 ] - [ 0.0005121300000000, -0.0006246500000000, 0.0001125900000000 ] - [ -0.0001028100000000, -0.0010538400000000, -0.0000320100000000 ] - [ -0.0000061300000000, -0.0000035400000000, 0.0005476700000000 ] - [ -0.0009640600000000, 0.0004378800000000, -0.0000320100000000 ] - [ -0.0006748100000000, -0.0003896000000000, -0.0001176700000000 ] - [ 0.0163771800000000, 0.0012391900000000, -0.0003822400000000 ] - [ 0.0014713800000000, -0.0009518500000000, -0.0003379300000000 ] - [ -0.0002877300000000, -0.0007841500000000, -0.0001353200000000 ] - [ 0.0002790400000000, -0.0003077800000000, -0.0000962200000000 ] - [ 0.0005658700000000, -0.0004082900000000, -0.0003380100000000 ] - [ 0.0019686100000000, 0.0000102200000000, 0.0019416700000000 ] - [ 0.0001487000000000, 0.0001867000000000, -0.0000628900000000 ] - [ 0.0000999000000000, -0.0000168900000000, 0.0000175000000000 ] - [ 0.0014727900000000, 0.0005886200000000, -0.0000891600000000 ] - [ 0.0164093500000000, 0.0027917600000000, -0.0000418700000000 ] - [ 0.0002821600000000, 0.0012319300000000, 0.0001517900000000 ] - [ -0.0002849000000000, 0.0007558500000000, 0.0001125900000000 ] - [ 0.0002360400000000, 0.0000354300000000, -0.0000628900000000 ] - [ 0.0009931600000000, 0.0016997500000000, 0.0019416700000000 ] - [ -0.0000706500000000, 0.0006942000000000, -0.0003380100000000 ] - [ 0.0000353200000000, 0.0000949600000000, 0.0000175000000000 ] - [ 0.0001088900000000, -0.0002664500000000, -0.0001346800000000 ] - [ 0.0001554300000000, 0.0018487300000000, 0.0015708100000000 ] - [ 0.0001590800000000, 0.0018579800000000, 0.0015733500000000 ] - [ 0.0001086400000000, -0.0002661800000000, -0.0001346100000000 ] - [ 0.0009848300000000, 0.0012379800000000, 0.0019194400000000 ] - [ 0.0002314100000000, -0.0004233400000000, -0.0000628000000000 ] - [ 0.0000308200000000, -0.0003637900000000, 0.0000182100000000 ] - [ -0.0000753500000000, 0.0002354200000000, -0.0003415200000000 ] - [ 0.0016886000000000, -0.0007912200000000, 0.0015733500000000 ] - [ 0.0016787700000000, -0.0007897600000000, 0.0015708100000000 ] - [ -0.0001763100000000, 0.0002275200000000, -0.0001346800000000 ] - [ -0.0001762000000000, 0.0002271700000000, -0.0001346100000000 ] - [ 0.0030486700000000, -0.0011289400000000, 0.0037515500000000 ] - [ 0.0011530500000000, -0.0009042500000000, 0.0001971700000000 ] - [ -0.0002757600000000, -0.0007864600000000, 0.0001436700000000 ] - [ 0.0002669600000000, -0.0003842100000000, 0.0000825600000000 ] - [ 0.0013404400000000, 0.0007739100000000, 0.0007903400000000 ] - [ 0.0012331900000000, -0.0002806700000000, 0.0002142900000000 ] - [ 0.0006626200000000, 0.0003825600000000, 0.0001294500000000 ] - [ 0.0003735300000000, 0.0012083100000000, 0.0002142900000000 ] - [ 0.0003664200000000, -0.0000917600000000, -0.0000500000000000 ] - [ 0.0111135600000000, 0.0064164200000000, 0.0394893800000000 ] - [ 0.0001037400000000, 0.0003632100000000, -0.0000500000000000 ] - [ -0.0003653100000000, -0.0002109100000000, 0.0000064900000000 ] - [ 0.0000740500000000, -0.0012567800000000, -0.0001059900000000 ] - [ 0.0018195500000000, 0.0010505200000000, -0.0000108900000000 ] - [ -0.0010513800000000, 0.0006925200000000, -0.0001059900000000 ] - [ -0.0006746400000000, -0.0003895100000000, 0.0001317900000000 ] - [ 0.0092617600000000, 0.0135634500000000, -0.0003822400000000 ] - [ -0.0001270200000000, 0.0003955500000000, -0.0000962200000000 ] - [ -0.0008229500000000, 0.0001428900000000, -0.0001353200000000 ] - [ -0.0000886300000000, 0.0017501800000000, -0.0003379300000000 ] - [ 0.0032874900000000, -0.0011666100000000, -0.0023462800000000 ] - [ 0.0032935900000000, -0.0011687800000000, -0.0023496400000000 ] - [ -0.0002073900000000, 0.0002705600000000, 0.0001525400000000 ] - [ -0.0002077000000000, 0.0002708600000000, 0.0001527200000000 ] - [ -0.0069938600000000, -0.0040379100000000, 0.0124692200000000 ] - [ 0.0009112500000000, 0.0002838200000000, -0.0005290000000000 ] - [ -0.0003453800000000, -0.0001994000000000, 0.0002451000000000 ] - [ 0.0007014200000000, 0.0006472600000000, -0.0005290000000000 ] - [ 0.0001306200000000, -0.0003148900000000, 0.0001525400000000 ] - [ 0.0006346000000000, 0.0034367200000000, -0.0023496400000000 ] - [ 0.0006334300000000, 0.0034303600000000, -0.0023462800000000 ] - [ 0.0001307200000000, -0.0003153100000000, 0.0001527200000000 ]