# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f55a7144-3937-4257-bed6-5dbe45bfe48b/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 CaLaGaO4 / Pnma (62) / materials id 559969](https://mdr.nims.go.jp/datasets/b2962616-0b02-449b-ba50-0a036bd15332) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.741592929999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.818391130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.319044400000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: La # 5 coordinates: [ 0.779447990000000, 0.750000000000000, 0.511447180000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.279447990000000, 0.750000000000000, 0.988552820000000 ] mass: 138.905470 - symbol: La # 7 coordinates: [ 0.720552010000000, 0.250000000000000, 0.011447180000000 ] mass: 138.905470 - symbol: La # 8 coordinates: [ 0.220552010000000, 0.250000000000000, 0.488552820000000 ] mass: 138.905470 - symbol: Ga # 9 coordinates: [ 0.089549160000000, 0.750000000000000, 0.432408390000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.910450840000000, 0.250000000000000, 0.567591610000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.410450840000000, 0.250000000000000, 0.932408390000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.589549160000000, 0.750000000000000, 0.067591610000000 ] mass: 69.723000 - symbol: O # 13 coordinates: [ 0.161788450000000, 0.961762120000000, 0.268782140000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.161788450000000, 0.538237880000000, 0.268782140000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.052905960000000, 0.250000000000000, 0.726945200000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.590958900000000, 0.750000000000000, 0.726055500000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.661788450000000, 0.538237880000000, 0.231217860000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.447094040000000, 0.750000000000000, 0.226945200000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.338211550000000, 0.038237880000000, 0.768782140000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.409041100000000, 0.250000000000000, 0.273944500000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.661788450000000, 0.961762120000000, 0.231217860000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.090958900000000, 0.750000000000000, 0.773944500000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.909041100000000, 0.250000000000000, 0.226055500000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.838211550000000, 0.038237880000000, 0.731217860000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.338211550000000, 0.461762120000000, 0.768782140000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.838211550000000, 0.461762120000000, 0.731217860000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.947094040000000, 0.750000000000000, 0.273054800000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.552905960000000, 0.250000000000000, 0.773054800000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.085167319797383, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.146662164275108, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.188003694799013 ] # c*unit_cell: lattice: - [ 11.741592929999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.818391130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.319044400000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.779447990000000, 0.750000000000000, 0.511447180000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.279447990000000, 0.750000000000000, 0.988552820000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.720552010000000, 0.250000000000000, 0.011447180000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.220552010000000, 0.250000000000000, 0.488552820000000 ] mass: 138.905470 reduced_to: 8 - symbol: Ga # 9 coordinates: [ 0.089549160000000, 0.750000000000000, 0.432408390000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.910450840000000, 0.250000000000000, 0.567591610000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.410450840000000, 0.250000000000000, 0.932408390000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.589549160000000, 0.750000000000000, 0.067591610000000 ] mass: 69.723000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.161788450000000, 0.961762120000000, 0.268782140000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.161788450000000, 0.538237880000000, 0.268782140000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.052905960000000, 0.250000000000000, 0.726945200000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.590958900000000, 0.750000000000000, 0.726055500000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.661788450000000, 0.538237880000000, 0.231217860000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.447094040000000, 0.750000000000000, 0.226945200000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.338211550000000, 0.038237880000000, 0.768782140000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.409041100000000, 0.250000000000000, 0.273944500000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.661788450000000, 0.961762120000000, 0.231217860000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.090958900000000, 0.750000000000000, 0.773944500000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.909041100000000, 0.250000000000000, 0.226055500000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.838211550000000, 0.038237880000000, 0.731217860000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.338211550000000, 0.461762120000000, 0.768782140000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.838211550000000, 0.461762120000000, 0.731217860000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.947094040000000, 0.750000000000000, 0.273054800000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.552905960000000, 0.250000000000000, 0.773054800000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 11.741592929999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.636782260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.638088800000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: La # 17 coordinates: [ 0.779447990000000, 0.375000000000000, 0.255723590000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.779447990000000, 0.875000000000000, 0.255723590000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 19 coordinates: [ 0.779447990000000, 0.375000000000000, 0.755723590000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 20 coordinates: [ 0.779447990000000, 0.875000000000000, 0.755723590000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 21 coordinates: [ 0.279447990000000, 0.375000000000000, 0.494276410000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.279447990000000, 0.875000000000000, 0.494276410000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 23 coordinates: [ 0.279447990000000, 0.375000000000000, 0.994276410000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 24 coordinates: [ 0.279447990000000, 0.875000000000000, 0.994276410000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 25 coordinates: [ 0.720552010000000, 0.125000000000000, 0.005723590000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 26 coordinates: [ 0.720552010000000, 0.625000000000000, 0.005723590000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 27 coordinates: [ 0.720552010000000, 0.125000000000000, 0.505723590000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 28 coordinates: [ 0.720552010000000, 0.625000000000000, 0.505723590000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 29 coordinates: [ 0.220552010000000, 0.125000000000000, 0.244276410000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 30 coordinates: [ 0.220552010000000, 0.625000000000000, 0.244276410000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 31 coordinates: [ 0.220552010000000, 0.125000000000000, 0.744276410000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 32 coordinates: [ 0.220552010000000, 0.625000000000000, 0.744276410000000 ] mass: 138.905470 reduced_to: 29 - symbol: Ga # 33 coordinates: [ 0.089549160000000, 0.375000000000000, 0.216204195000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 34 coordinates: [ 0.089549160000000, 0.875000000000000, 0.216204195000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 35 coordinates: [ 0.089549160000000, 0.375000000000000, 0.716204195000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 36 coordinates: [ 0.089549160000000, 0.875000000000000, 0.716204195000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 37 coordinates: [ 0.910450840000000, 0.125000000000000, 0.283795805000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 38 coordinates: [ 0.910450840000000, 0.625000000000000, 0.283795805000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 39 coordinates: [ 0.910450840000000, 0.125000000000000, 0.783795805000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 40 coordinates: [ 0.910450840000000, 0.625000000000000, 0.783795805000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 41 coordinates: [ 0.410450840000000, 0.125000000000000, 0.466204195000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 42 coordinates: [ 0.410450840000000, 0.625000000000000, 0.466204195000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 43 coordinates: [ 0.410450840000000, 0.125000000000000, 0.966204195000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 44 coordinates: [ 0.410450840000000, 0.625000000000000, 0.966204195000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 45 coordinates: [ 0.589549160000000, 0.375000000000000, 0.033795805000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 46 coordinates: [ 0.589549160000000, 0.875000000000000, 0.033795805000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 47 coordinates: [ 0.589549160000000, 0.375000000000000, 0.533795805000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 48 coordinates: [ 0.589549160000000, 0.875000000000000, 0.533795805000000 ] mass: 69.723000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.161788450000000, 0.480881060000000, 0.134391070000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.161788450000000, 0.980881060000000, 0.134391070000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.161788450000000, 0.480881060000000, 0.634391070000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.161788450000000, 0.980881060000000, 0.634391070000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.161788450000000, 0.269118940000000, 0.134391070000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.161788450000000, 0.769118940000000, 0.134391070000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.161788450000000, 0.269118940000000, 0.634391070000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.161788450000000, 0.769118940000000, 0.634391070000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.052905960000000, 0.125000000000000, 0.363472600000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.052905960000000, 0.625000000000000, 0.363472600000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.052905960000000, 0.125000000000000, 0.863472600000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.052905960000000, 0.625000000000000, 0.863472600000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.590958900000000, 0.375000000000000, 0.363027750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.590958900000000, 0.875000000000000, 0.363027750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.590958900000000, 0.375000000000000, 0.863027750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.590958900000000, 0.875000000000000, 0.863027750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.661788450000000, 0.269118940000000, 0.115608930000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.661788450000000, 0.769118940000000, 0.115608930000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.661788450000000, 0.269118940000000, 0.615608930000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.661788450000000, 0.769118940000000, 0.615608930000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.447094040000000, 0.375000000000000, 0.113472600000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.447094040000000, 0.875000000000000, 0.113472600000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.447094040000000, 0.375000000000000, 0.613472600000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.447094040000000, 0.875000000000000, 0.613472600000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.338211550000000, 0.019118940000000, 0.384391070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.338211550000000, 0.519118940000000, 0.384391070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.338211550000000, 0.019118940000000, 0.884391070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.338211550000000, 0.519118940000000, 0.884391070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.409041100000000, 0.125000000000000, 0.136972250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.409041100000000, 0.625000000000000, 0.136972250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.409041100000000, 0.125000000000000, 0.636972250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.409041100000000, 0.625000000000000, 0.636972250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.661788450000000, 0.480881060000000, 0.115608930000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.661788450000000, 0.980881060000000, 0.115608930000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.661788450000000, 0.480881060000000, 0.615608930000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.661788450000000, 0.980881060000000, 0.615608930000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.090958900000000, 0.375000000000000, 0.386972250000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.090958900000000, 0.875000000000000, 0.386972250000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.090958900000000, 0.375000000000000, 0.886972250000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.090958900000000, 0.875000000000000, 0.886972250000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.909041100000000, 0.125000000000000, 0.113027750000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.909041100000000, 0.625000000000000, 0.113027750000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.909041100000000, 0.125000000000000, 0.613027750000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.909041100000000, 0.625000000000000, 0.613027750000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.838211550000000, 0.019118940000000, 0.365608930000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.838211550000000, 0.519118940000000, 0.365608930000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.838211550000000, 0.019118940000000, 0.865608930000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.838211550000000, 0.519118940000000, 0.865608930000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.338211550000000, 0.230881060000000, 0.384391070000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.338211550000000, 0.730881060000000, 0.384391070000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.338211550000000, 0.230881060000000, 0.884391070000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.338211550000000, 0.730881060000000, 0.884391070000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.838211550000000, 0.230881060000000, 0.365608930000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.838211550000000, 0.730881060000000, 0.365608930000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.838211550000000, 0.230881060000000, 0.865608930000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.838211550000000, 0.730881060000000, 0.865608930000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.947094040000000, 0.375000000000000, 0.136527400000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.947094040000000, 0.875000000000000, 0.136527400000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.947094040000000, 0.375000000000000, 0.636527400000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.947094040000000, 0.875000000000000, 0.636527400000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.552905960000000, 0.125000000000000, 0.386527400000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.552905960000000, 0.625000000000000, 0.386527400000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.552905960000000, 0.125000000000000, 0.886527400000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.552905960000000, 0.625000000000000, 0.886527400000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Ca) - [ 2.192807460000000, -0.366413710000000, 0.037807410000000 ] - [ -0.311773350000000, 2.414057050000000, -0.232887770000000 ] - [ 0.027584300000000, -0.215892850000000, 2.503288420000000 ]- # 2 (Ca) - [ 2.192807460000000, -0.366413710000000, -0.037807410000000 ] - [ -0.311773350000000, 2.414057050000000, 0.232887770000000 ] - [ -0.027584300000000, 0.215892850000000, 2.503288420000000 ]- # 3 (Ca) - [ 2.192807460000000, 0.366413710000000, 0.037807410000000 ] - [ 0.311773350000000, 2.414057050000000, 0.232887770000000 ] - [ 0.027584300000000, 0.215892850000000, 2.503288420000000 ]- # 4 (Ca) - [ 2.192807460000000, 0.366413710000000, -0.037807410000000 ] - [ 0.311773350000000, 2.414057050000000, -0.232887770000000 ] - [ -0.027584300000000, -0.215892850000000, 2.503288420000000 ]- # 5 (La) - [ 4.463488870000000, 0.000000000000000, -0.038250450000000 ] - [ 0.000000000000000, 4.227518010000000, 0.000000000000000 ] - [ 0.045678890000000, 0.000000000000000, 3.558774290000000 ]- # 6 (La) - [ 4.463488870000000, 0.000000000000000, 0.038250450000000 ] - [ 0.000000000000000, 4.227518010000000, 0.000000000000000 ] - [ -0.045678890000000, 0.000000000000000, 3.558774290000000 ]- # 7 (La) - [ 4.463488870000000, 0.000000000000000, 0.038250450000000 ] - [ 0.000000000000000, 4.227518010000000, 0.000000000000000 ] - [ -0.045678890000000, 0.000000000000000, 3.558774290000000 ]- # 8 (La) - [ 4.463488870000000, 0.000000000000000, -0.038250450000000 ] - [ 0.000000000000000, 4.227518010000000, 0.000000000000000 ] - [ 0.045678890000000, 0.000000000000000, 3.558774290000000 ]- # 9 (Ga) - [ 2.546274560000000, 0.000000000000000, 0.056291970000000 ] - [ 0.000000000000000, 2.503389620000000, 0.000000000000000 ] - [ -0.049223460000000, 0.000000000000000, 2.748421850000000 ]- # 10 (Ga) - [ 2.546274560000000, 0.000000000000000, 0.056291970000000 ] - [ 0.000000000000000, 2.503389620000000, 0.000000000000000 ] - [ -0.049223460000000, 0.000000000000000, 2.748421850000000 ]- # 11 (Ga) - [ 2.546274560000000, 0.000000000000000, -0.056291970000000 ] - [ 0.000000000000000, 2.503389620000000, 0.000000000000000 ] - [ 0.049223460000000, 0.000000000000000, 2.748421850000000 ]- # 12 (Ga) - [ 2.546274560000000, 0.000000000000000, -0.056291970000000 ] - [ 0.000000000000000, 2.503389620000000, 0.000000000000000 ] - [ 0.049223460000000, 0.000000000000000, 2.748421850000000 ]- # 13 (O) - [ -2.034422520000000, -0.237511490000000, 0.134302370000000 ] - [ -0.247213860000000, -2.831706380000000, -0.474110490000000 ] - [ 0.125282210000000, -0.460941660000000, -2.084304900000000 ]- # 14 (O) - [ -2.034422520000000, 0.237511490000000, 0.134302370000000 ] - [ 0.247213860000000, -2.831706380000000, 0.474110490000000 ] - [ 0.125282210000000, 0.460941660000000, -2.084304900000000 ]- # 15 (O) - [ -2.982523440000000, 0.000000000000000, 0.371447060000000 ] - [ 0.000000000000000, -1.756052700000000, 0.000000000000000 ] - [ 0.368712240000000, 0.000000000000000, -2.068414230000000 ]- # 16 (O) - [ -2.151202400000000, 0.000000000000000, 0.162870740000000 ] - [ 0.000000000000000, -1.725499220000000, 0.000000000000000 ] - [ 0.235737790000000, 0.000000000000000, -2.573460540000000 ]- # 17 (O) - [ -2.034422520000000, 0.237511490000000, -0.134302370000000 ] - [ 0.247213860000000, -2.831706380000000, -0.474110490000000 ] - [ -0.125282210000000, -0.460941660000000, -2.084304900000000 ]- # 18 (O) - [ -2.982523440000000, 0.000000000000000, -0.371447060000000 ] - [ 0.000000000000000, -1.756052700000000, 0.000000000000000 ] - [ -0.368712240000000, 0.000000000000000, -2.068414230000000 ]- # 19 (O) - [ -2.034422520000000, -0.237511490000000, -0.134302370000000 ] - [ -0.247213860000000, -2.831706380000000, 0.474110490000000 ] - [ -0.125282210000000, 0.460941660000000, -2.084304900000000 ]- # 20 (O) - [ -2.151202400000000, 0.000000000000000, 0.162870740000000 ] - [ 0.000000000000000, -1.725499220000000, 0.000000000000000 ] - [ 0.235737790000000, 0.000000000000000, -2.573460540000000 ]- # 21 (O) - [ -2.034422520000000, -0.237511490000000, -0.134302370000000 ] - [ -0.247213860000000, -2.831706380000000, 0.474110490000000 ] - [ -0.125282210000000, 0.460941660000000, -2.084304900000000 ]- # 22 (O) - [ -2.151202400000000, 0.000000000000000, -0.162870740000000 ] - [ 0.000000000000000, -1.725499220000000, 0.000000000000000 ] - [ -0.235737790000000, 0.000000000000000, -2.573460540000000 ]- # 23 (O) - [ -2.151202400000000, 0.000000000000000, -0.162870740000000 ] - [ 0.000000000000000, -1.725499220000000, 0.000000000000000 ] - [ -0.235737790000000, 0.000000000000000, -2.573460540000000 ]- # 24 (O) - [ -2.034422520000000, -0.237511490000000, 0.134302370000000 ] - [ -0.247213860000000, -2.831706380000000, -0.474110490000000 ] - [ 0.125282210000000, -0.460941660000000, -2.084304900000000 ]- # 25 (O) - [ -2.034422520000000, 0.237511490000000, -0.134302370000000 ] - [ 0.247213860000000, -2.831706380000000, -0.474110490000000 ] - [ -0.125282210000000, -0.460941660000000, -2.084304900000000 ]- # 26 (O) - [ -2.034422520000000, 0.237511490000000, 0.134302370000000 ] - [ 0.247213860000000, -2.831706380000000, 0.474110490000000 ] - [ 0.125282210000000, 0.460941660000000, -2.084304900000000 ]- # 27 (O) - [ -2.982523440000000, 0.000000000000000, 0.371447060000000 ] - [ 0.000000000000000, -1.756052700000000, 0.000000000000000 ] - [ 0.368712240000000, 0.000000000000000, -2.068414230000000 ]- # 28 (O) - [ -2.982523440000000, 0.000000000000000, -0.371447060000000 ] - [ 0.000000000000000, -1.756052700000000, 0.000000000000000 ] - [ -0.368712240000000, 0.000000000000000, -2.068414230000000 ]dielectric_constant: - [ 3.802868910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.765024530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.719976060000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0710691900000000, 0.0162679300000000, -0.0023313700000000 ] - [ -0.0006821000000000, -0.0003073000000000, 0.0000765300000000 ] - [ -0.0021960300000000, 0.0009763800000000, -0.0000520000000000 ] - [ -0.0004532400000000, -0.0001232700000000, -0.0000101900000000 ] - [ 0.0025253200000000, -0.0002126200000000, -0.0002346700000000 ] - [ 0.0005213000000000, -0.0002030700000000, -0.0000303100000000 ] - [ 0.0025348400000000, -0.0002144500000000, -0.0002533600000000 ] - [ 0.0005123900000000, -0.0001811400000000, -0.0000377900000000 ] - [ -0.0053763400000000, -0.0003428300000000, 0.0014333100000000 ] - [ -0.0053929900000000, -0.0002896900000000, 0.0014280800000000 ] - [ -0.0011981600000000, -0.0003983800000000, -0.0001639400000000 ] - [ -0.0012134400000000, -0.0004564500000000, -0.0001631500000000 ] - [ 0.0012887500000000, 0.0003773600000000, -0.0001602300000000 ] - [ 0.0010747100000000, 0.0000010600000000, 0.0001029000000000 ] - [ 0.0010588600000000, 0.0000095700000000, 0.0001261600000000 ] - [ 0.0012824600000000, 0.0003498500000000, -0.0002022300000000 ] - [ 0.0002938200000000, -0.0015993300000000, 0.0002984000000000 ] - [ 0.0030569500000000, 0.0042223800000000, -0.0044719900000000 ] - [ 0.0004315100000000, -0.0014232300000000, 0.0014272400000000 ] - [ 0.0032462600000000, 0.0079186900000000, 0.0080382400000000 ] - [ 0.0002736100000000, 0.0003900500000000, -0.0005495800000000 ] - [ 0.0017717300000000, -0.0007028400000000, -0.0003695200000000 ] - [ 0.0005430800000000, 0.0007702800000000, -0.0007061900000000 ] - [ 0.0167545900000000, -0.0109469400000000, -0.0013154100000000 ] - [ 0.0162512500000000, -0.0108071600000000, 0.0000340900000000 ] - [ 0.0002478000000000, 0.0007826500000000, 0.0006303000000000 ] - [ 0.0014222100000000, -0.0007194100000000, 0.0009909300000000 ] - [ -0.0000399500000000, 0.0004104200000000, 0.0008168000000000 ] - [ 0.0028962600000000, 0.0079703200000000, 0.0067052400000000 ] - [ 0.0000447600000000, -0.0014372500000000, 0.0000467200000000 ] - [ 0.0026577400000000, 0.0042715700000000, -0.0058292700000000 ] - [ -0.0000665500000000, -0.0016082900000000, -0.0010313900000000 ] - [ -0.0019384500000000, 0.0004123400000000, 0.0001256900000000 ] - [ -0.0096913800000000, -0.0103005800000000, 0.0079964200000000 ] - [ -0.0012656400000000, 0.0002856800000000, -0.0001065300000000 ] - [ -0.0027218500000000, -0.0009922700000000, -0.0072412200000000 ] - [ -0.0017606000000000, -0.0009924500000000, -0.0069382400000000 ] - [ -0.0003079500000000, 0.0002886400000000, 0.0001950700000000 ] - [ -0.0086569300000000, -0.0102910600000000, 0.0083431200000000 ] - [ -0.0009933800000000, 0.0004074900000000, 0.0003979000000000 ] - [ 0.0017918500000000, 0.0003911800000000, -0.0000595900000000 ] - [ 0.0011193700000000, -0.0002355300000000, -0.0000812600000000 ] - [ 0.0040502200000000, 0.0019694900000000, -0.0003278700000000 ] - [ 0.0015185500000000, -0.0008238900000000, 0.0001347900000000 ] - [ 0.0005757200000000, -0.0008112500000000, 0.0004458500000000 ] - [ 0.0031057000000000, 0.0019463100000000, -0.0000051900000000 ] - [ 0.0001782900000000, -0.0002271800000000, 0.0002046100000000 ] - [ 0.0008423000000000, 0.0003866300000000, 0.0002781400000000 ] - [ 0.0004447200000000, 0.0008051500000000, -0.0001623700000000 ] - [ 0.0101657200000000, 0.0007040400000000, -0.0004009000000000 ] - [ 0.0002878100000000, 0.0008870900000000, -0.0001077000000000 ] - [ 0.0001020400000000, 0.0002871000000000, 0.0019665700000000 ] - [ 0.0012222800000000, -0.0029816600000000, 0.0000015600000000 ] - [ 0.0017121000000000, 0.0029056300000000, -0.0015098500000000 ] - [ 0.0005203300000000, -0.0015895900000000, 0.0003927400000000 ] - [ -0.0002187700000000, 0.0005178900000000, 0.0012002400000000 ] - [ 0.0036209000000000, -0.0007473800000000, -0.0007302400000000 ] - [ 0.0006194100000000, 0.0002127500000000, -0.0009147100000000 ] - [ 0.0104314000000000, 0.0037290900000000, -0.0032589000000000 ] - [ 0.0009903400000000, 0.0006224400000000, -0.0008071800000000 ] - [ -0.0003570900000000, 0.0000915300000000, 0.0001312600000000 ] - [ -0.0009416600000000, -0.0001837600000000, 0.0001923100000000 ] - [ -0.0004103000000000, 0.0002277900000000, -0.0000928400000000 ] - [ -0.0020741700000000, -0.0006328700000000, -0.0000284000000000 ] - [ -0.0014484900000000, 0.0016235100000000, 0.0011105300000000 ] - [ -0.0011108800000000, -0.0017214600000000, 0.0002397300000000 ] - [ -0.0006664600000000, -0.0002268100000000, 0.0001749000000000 ] - [ -0.0011008400000000, -0.0015041600000000, -0.0006320300000000 ] - [ -0.0007058500000000, 0.0000490300000000, -0.0008533100000000 ] - [ -0.0040026600000000, -0.0000980900000000, -0.0016360800000000 ] - [ -0.0004107100000000, 0.0000136600000000, -0.0009017600000000 ] - [ -0.0012224700000000, 0.0000158000000000, -0.0008649900000000 ] - [ -0.0015363700000000, -0.0007210600000000, -0.0012015100000000 ] - [ -0.0003695200000000, -0.0005260700000000, -0.0003587100000000 ] - [ -0.0044025100000000, -0.0023042400000000, 0.0013374600000000 ] - [ -0.0002928600000000, -0.0003387000000000, -0.0002004400000000 ] - [ -0.0024674800000000, -0.0006313200000000, -0.0001225900000000 ] - [ -0.0007827600000000, 0.0002315700000000, -0.0001859100000000 ] - [ -0.0013214300000000, -0.0001863200000000, 0.0000938300000000 ] - [ -0.0007206200000000, 0.0000953200000000, 0.0000212400000000 ] - [ -0.0003445700000000, 0.0010419000000000, 0.0002252800000000 ] - [ -0.0044508300000000, -0.0009837700000000, 0.0017272200000000 ] - [ -0.0004102000000000, 0.0008740000000000, 0.0000621700000000 ] - [ -0.0016393800000000, 0.0005747800000000, -0.0007984500000000 ] - [ 0.0007620700000000, 0.0000172300000000, -0.0001867100000000 ] - [ 0.0023329300000000, 0.0010659200000000, -0.0017484200000000 ] - [ 0.0009078400000000, 0.0000474700000000, -0.0002708300000000 ] - [ 0.0094718100000000, -0.0028398200000000, -0.0016984700000000 ] - [ 0.0089800600000000, -0.0026404100000000, -0.0013368100000000 ] - [ 0.0005229000000000, 0.0000530200000000, -0.0001640500000000 ] - [ 0.0019349800000000, 0.0010677500000000, -0.0017491400000000 ] - [ 0.0003761600000000, 0.0000228300000000, -0.0002118900000000 ] - [ 0.0002229100000000, -0.0009792800000000, 0.0023373200000000 ] - [ 0.0003134000000000, -0.0005059900000000, 0.0003362800000000 ] - [ 0.0095229100000000, -0.0005972300000000, -0.0004658200000000 ] - [ 0.0004415000000000, -0.0006320300000000, 0.0003114900000000 ] - [ -0.0009879700000000, -0.0002126900000000, -0.0010304900000000 ] - [ -0.0006353000000000, 0.0011772300000000, -0.0002560700000000 ] - [ -0.0009937700000000, -0.0004394000000000, -0.0001541500000000 ] - [ -0.0013938300000000, 0.0030152300000000, 0.0006903100000000 ] - [ -0.0001218100000000, 0.0017982200000000, 0.0015866200000000 ] - [ 0.0005801400000000, -0.0002184500000000, 0.0008212300000000 ] - [ 0.0017448600000000, 0.0042755800000000, -0.0010713600000000 ] - [ 0.0012313000000000, -0.0015371900000000, 0.0004639100000000 ] - [ 0.0013176700000000, 0.0006177200000000, 0.0007700400000000 ] - [ 0.0109044000000000, 0.0037063400000000, -0.0015898600000000 ] - [ 0.0011268900000000, 0.0002077200000000, 0.0007012300000000 ] - [ 0.0042025500000000, -0.0007475100000000, 0.0009322800000000 ] - [ -0.0017737800000000, 0.0000190400000000, 0.0007612900000000 ] - [ -0.0008323000000000, 0.0000082700000000, 0.0007340000000000 ] - [ -0.0045268900000000, -0.0000950100000000, 0.0000043200000000 ] - [ -0.0011878200000000, 0.0000542500000000, 0.0007715300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0162995200000000, -0.1079821600000000, 0.0173802500000000 ] - [ -0.0001424200000000, 0.0027307700000000, -0.0001452700000000 ] - [ 0.0003926100000000, -0.0032412000000000, -0.0000186700000000 ] - [ 0.0001152500000000, 0.0018489300000000, -0.0004464600000000 ] - [ -0.0001864000000000, -0.0015368600000000, -0.0000727600000000 ] - [ -0.0000595500000000, 0.0011942100000000, 0.0000024300000000 ] - [ -0.0000103500000000, -0.0016675200000000, -0.0004813000000000 ] - [ -0.0002942400000000, 0.0009896800000000, 0.0000515300000000 ] - [ 0.0002881200000000, 0.0195437900000000, 0.0005072500000000 ] - [ 0.0003849100000000, 0.0197834100000000, 0.0002770100000000 ] - [ 0.0002815400000000, 0.0007786100000000, 0.0002625800000000 ] - [ 0.0006107600000000, 0.0007614700000000, -0.0000488700000000 ] - [ -0.0003893000000000, -0.0001196700000000, 0.0008543400000000 ] - [ -0.0003191200000000, 0.0006195600000000, -0.0007096100000000 ] - [ -0.0001942200000000, 0.0003869700000000, -0.0007061300000000 ] - [ -0.0001517900000000, 0.0004311900000000, 0.0006692500000000 ] - [ -0.0002786800000000, 0.0034324700000000, 0.0006775000000000 ] - [ 0.0094395700000000, -0.0026879100000000, -0.0063249200000000 ] - [ 0.0001542500000000, 0.0033388200000000, -0.0011605300000000 ] - [ 0.0051094500000000, -0.0035444600000000, 0.0024588900000000 ] - [ 0.0016971800000000, 0.0012538200000000, 0.0002252000000000 ] - [ -0.0009101100000000, -0.0016671000000000, 0.0000988900000000 ] - [ 0.0019740000000000, 0.0030363100000000, 0.0000346300000000 ] - [ -0.0114211800000000, -0.0009889600000000, -0.0011152200000000 ] - [ -0.0132309100000000, -0.0009332200000000, -0.0013856300000000 ] - [ 0.0002152500000000, 0.0026689600000000, -0.0000015300000000 ] - [ -0.0027415000000000, -0.0013590400000000, -0.0002012600000000 ] - [ -0.0000566200000000, 0.0012994800000000, -0.0002714900000000 ] - [ 0.0035184900000000, -0.0034842900000000, 0.0026422600000000 ] - [ -0.0020800800000000, 0.0032478000000000, -0.0007513100000000 ] - [ 0.0073706500000000, -0.0021852200000000, -0.0062482700000000 ] - [ -0.0021930300000000, 0.0029936300000000, 0.0008991400000000 ] - [ 0.0001636000000000, 0.0022450500000000, 0.0001827600000000 ] - [ -0.0112102400000000, 0.0027913300000000, -0.0146370800000000 ] - [ -0.0000154200000000, 0.0021119600000000, -0.0020783900000000 ] - [ -0.0011941800000000, -0.0014873000000000, 0.0106683400000000 ] - [ -0.0008890000000000, -0.0013943200000000, 0.0114482800000000 ] - [ 0.0005980800000000, 0.0020560600000000, -0.0004370800000000 ] - [ -0.0110458800000000, 0.0028282500000000, -0.0129145400000000 ] - [ 0.0005707300000000, 0.0021060400000000, 0.0017393800000000 ] - [ -0.0000432200000000, -0.0007867700000000, -0.0009103300000000 ] - [ -0.0001100100000000, 0.0008397600000000, -0.0009416700000000 ] - [ 0.0000613700000000, -0.0013300900000000, -0.0005901800000000 ] - [ -0.0000472200000000, 0.0013240900000000, -0.0006574400000000 ] - [ -0.0003411700000000, 0.0015545800000000, 0.0009217300000000 ] - [ -0.0004173400000000, -0.0014026500000000, 0.0009680700000000 ] - [ -0.0002398500000000, 0.0009249800000000, 0.0005728100000000 ] - [ -0.0003594100000000, -0.0009384900000000, 0.0000961100000000 ] - [ -0.0015606300000000, -0.0014610000000000, -0.0013368100000000 ] - [ 0.0001008000000000, 0.0103057300000000, 0.0015508500000000 ] - [ -0.0019119100000000, -0.0015820300000000, -0.0007826700000000 ] - [ 0.0000459500000000, 0.0062431500000000, -0.0021644300000000 ] - [ -0.0032532800000000, -0.0032230500000000, -0.0028337200000000 ] - [ 0.0016609900000000, -0.0025620400000000, 0.0014554000000000 ] - [ -0.0022396800000000, -0.0017055100000000, 0.0003496100000000 ] - [ -0.0003897800000000, -0.0022475200000000, -0.0030435000000000 ] - [ -0.0062798200000000, 0.0009929100000000, -0.0016353000000000 ] - [ -0.0038329600000000, -0.0011240100000000, 0.0015428400000000 ] - [ -0.0031638800000000, 0.0147339700000000, -0.0024104900000000 ] - [ -0.0044457800000000, -0.0026276600000000, -0.0007667300000000 ] - [ -0.0009563600000000, -0.0006882600000000, -0.0018293500000000 ] - [ -0.0023575300000000, 0.0007268300000000, -0.0002968800000000 ] - [ -0.0006488100000000, -0.0006621500000000, -0.0002244500000000 ] - [ -0.0012677800000000, 0.0007448100000000, -0.0024255600000000 ] - [ -0.0005044900000000, -0.0018748300000000, -0.0000191600000000 ] - [ -0.0019869500000000, -0.0017834100000000, 0.0008163400000000 ] - [ -0.0007580300000000, -0.0018693500000000, 0.0011438100000000 ] - [ -0.0017361800000000, -0.0001639400000000, 0.0007366800000000 ] - [ 0.0048038000000000, -0.0005900400000000, -0.0000446700000000 ] - [ 0.0050569800000000, 0.0005693300000000, 0.0020173400000000 ] - [ 0.0039413000000000, -0.0006535000000000, 0.0008604700000000 ] - [ 0.0053215000000000, 0.0007291000000000, 0.0010186600000000 ] - [ 0.0014840000000000, 0.0003167700000000, -0.0014968500000000 ] - [ 0.0020685300000000, -0.0009171200000000, 0.0001634500000000 ] - [ 0.0022662000000000, 0.0043818500000000, -0.0012685700000000 ] - [ 0.0014343000000000, -0.0021761200000000, -0.0003847000000000 ] - [ 0.0011523800000000, 0.0007694500000000, -0.0004900500000000 ] - [ 0.0014087800000000, -0.0007352600000000, 0.0013723700000000 ] - [ 0.0000745500000000, 0.0005372800000000, 0.0024797000000000 ] - [ 0.0014492100000000, -0.0004769300000000, -0.0003960500000000 ] - [ -0.0021146000000000, -0.0018823700000000, 0.0005969000000000 ] - [ -0.0008513100000000, 0.0053447100000000, 0.0001302500000000 ] - [ -0.0012332900000000, -0.0002119200000000, 0.0013162900000000 ] - [ -0.0015819000000000, 0.0020854800000000, 0.0004560000000000 ] - [ -0.0012241000000000, -0.0009113500000000, 0.0012072900000000 ] - [ 0.0001497500000000, 0.0008512400000000, 0.0035809400000000 ] - [ -0.0015355300000000, -0.0027579100000000, 0.0025093000000000 ] - [ -0.0023869400000000, 0.0123343300000000, 0.0034976400000000 ] - [ -0.0004776800000000, 0.0129771800000000, 0.0018573400000000 ] - [ 0.0003235300000000, -0.0027844600000000, -0.0013888200000000 ] - [ 0.0028195000000000, 0.0006835100000000, 0.0026676000000000 ] - [ 0.0008742100000000, -0.0008133900000000, -0.0016535100000000 ] - [ 0.0028421800000000, 0.0047979600000000, -0.0002988400000000 ] - [ 0.0007530100000000, -0.0030739700000000, 0.0012698100000000 ] - [ 0.0039498700000000, 0.0098343200000000, 0.0021995800000000 ] - [ 0.0011086300000000, -0.0029144800000000, 0.0002945300000000 ] - [ 0.0011909900000000, 0.0013028500000000, -0.0012730300000000 ] - [ 0.0030033300000000, -0.0013239500000000, 0.0001857200000000 ] - [ 0.0010792000000000, -0.0008124600000000, -0.0004298300000000 ] - [ 0.0027682100000000, -0.0011013400000000, -0.0013009000000000 ] - [ 0.0026754600000000, -0.0009717800000000, -0.0012698600000000 ] - [ 0.0006755100000000, -0.0004767000000000, 0.0022738600000000 ] - [ 0.0050420500000000, -0.0020086500000000, 0.0024188900000000 ] - [ -0.0003434200000000, -0.0017797000000000, -0.0014214300000000 ] - [ 0.0036568300000000, -0.0028257800000000, -0.0021599700000000 ] - [ 0.0066714400000000, 0.0143063500000000, -0.0022577100000000 ] - [ 0.0040815100000000, -0.0011599200000000, -0.0004937700000000 ] - [ 0.0015627000000000, 0.0009637100000000, -0.0033233800000000 ] - [ -0.0029717600000000, 0.0004344700000000, -0.0008959100000000 ] - [ -0.0054991100000000, -0.0003620400000000, -0.0000309700000000 ] - [ -0.0042839300000000, 0.0004130500000000, 0.0008996700000000 ] - [ -0.0043725900000000, -0.0004692300000000, -0.0012039900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0016409300000000, 0.0170483200000000, -0.0845157200000000 ] - [ 0.0002993300000000, -0.0004143700000000, -0.0004101900000000 ] - [ 0.0008604000000000, -0.0014378400000000, 0.0055854600000000 ] - [ 0.0003634300000000, -0.0006515700000000, 0.0000588300000000 ] - [ 0.0007534600000000, 0.0005499500000000, -0.0000170000000000 ] - [ 0.0006445400000000, -0.0010298200000000, 0.0009420900000000 ] - [ -0.0000257900000000, 0.0003069400000000, 0.0000374300000000 ] - [ -0.0004685100000000, -0.0002300700000000, -0.0008862900000000 ] - [ 0.0020945600000000, 0.0007233100000000, -0.0067037500000000 ] - [ 0.0016851900000000, -0.0000170800000000, -0.0075033600000000 ] - [ 0.0005009000000000, 0.0013209000000000, 0.0022639700000000 ] - [ 0.0002038100000000, 0.0009652100000000, 0.0024454800000000 ] - [ 0.0006147000000000, 0.0006216000000000, 0.0005046600000000 ] - [ 0.0001513600000000, -0.0000892800000000, 0.0003123200000000 ] - [ -0.0002686600000000, -0.0004196000000000, -0.0004949100000000 ] - [ -0.0000587000000000, 0.0002190800000000, -0.0007333600000000 ] - [ -0.0013065800000000, 0.0013090100000000, 0.0051757700000000 ] - [ -0.0104758200000000, -0.0038187500000000, 0.0096191200000000 ] - [ -0.0005117000000000, -0.0009582400000000, 0.0038862700000000 ] - [ 0.0065152000000000, 0.0056317400000000, 0.0082742000000000 ] - [ 0.0003233700000000, -0.0007586200000000, -0.0031338500000000 ] - [ -0.0005835300000000, 0.0006756100000000, -0.0011843400000000 ] - [ -0.0007190800000000, -0.0014073700000000, -0.0057030800000000 ] - [ -0.0020152300000000, -0.0003287000000000, -0.0126720200000000 ] - [ -0.0018913300000000, -0.0023268100000000, -0.0037155300000000 ] - [ 0.0010510000000000, 0.0006610200000000, 0.0035056900000000 ] - [ -0.0015701000000000, 0.0010887900000000, 0.0084608000000000 ] - [ -0.0008565400000000, -0.0010793100000000, 0.0064054800000000 ] - [ 0.0081064400000000, 0.0074395500000000, -0.0004097200000000 ] - [ 0.0007963500000000, -0.0014160000000000, -0.0041072400000000 ] - [ -0.0077648600000000, -0.0037992200000000, 0.0001640600000000 ] - [ -0.0001645700000000, 0.0013226900000000, -0.0055624900000000 ] - [ -0.0004697800000000, 0.0007368500000000, 0.0016068600000000 ] - [ 0.0098956100000000, -0.0148361500000000, 0.0149385600000000 ] - [ -0.0005801400000000, -0.0012922400000000, 0.0012026300000000 ] - [ -0.0033819700000000, 0.0053072300000000, 0.0106115800000000 ] - [ -0.0028196400000000, 0.0052662700000000, 0.0090390900000000 ] - [ 0.0006174700000000, -0.0012606600000000, -0.0004328600000000 ] - [ 0.0104950000000000, -0.0145186100000000, 0.0144544500000000 ] - [ 0.0002360700000000, 0.0007682300000000, 0.0000686100000000 ] - [ 0.0008466400000000, 0.0002351600000000, 0.0030406100000000 ] - [ 0.0004905700000000, -0.0001219100000000, 0.0021613300000000 ] - [ 0.0000374500000000, 0.0000094000000000, -0.0009376700000000 ] - [ 0.0003930800000000, -0.0001813400000000, 0.0000428300000000 ] - [ -0.0005769600000000, 0.0000410600000000, -0.0012571800000000 ] - [ -0.0006863800000000, -0.0001665900000000, -0.0028051300000000 ] - [ -0.0003379300000000, -0.0002490100000000, -0.0011982700000000 ] - [ -0.0003356900000000, 0.0001947600000000, 0.0009324200000000 ] - [ 0.0022521300000000, 0.0039466500000000, -0.0010351200000000 ] - [ 0.0007127700000000, 0.0027037900000000, 0.0073559800000000 ] - [ 0.0018916400000000, 0.0028377900000000, -0.0009422100000000 ] - [ 0.0032616800000000, 0.0024274000000000, -0.0050205600000000 ] - [ 0.0021668500000000, -0.0059758500000000, -0.0000432400000000 ] - [ -0.0012384100000000, 0.0014191300000000, 0.0011263600000000 ] - [ 0.0018192300000000, -0.0007993100000000, -0.0021507000000000 ] - [ 0.0033386800000000, -0.0052560800000000, -0.0034279200000000 ] - [ 0.0048381600000000, -0.0012457600000000, -0.0045254300000000 ] - [ 0.0055492300000000, 0.0003636000000000, -0.0008915200000000 ] - [ 0.0011337900000000, -0.0047998800000000, 0.0071149900000000 ] - [ 0.0042351800000000, -0.0001742700000000, -0.0001015200000000 ] - [ 0.0006708500000000, 0.0000054300000000, -0.0032636200000000 ] - [ 0.0020154800000000, 0.0000040000000000, -0.0006284600000000 ] - [ 0.0004111000000000, 0.0001255100000000, 0.0023188200000000 ] - [ -0.0004172600000000, -0.0004759000000000, 0.0000518700000000 ] - [ 0.0012245300000000, -0.0014102200000000, 0.0006043100000000 ] - [ 0.0030505400000000, -0.0019629300000000, 0.0022664700000000 ] - [ 0.0028907900000000, -0.0053249100000000, 0.0015245900000000 ] - [ 0.0005698100000000, -0.0029819400000000, -0.0007641400000000 ] - [ -0.0041934900000000, -0.0001575000000000, -0.0004877300000000 ] - [ -0.0068327200000000, 0.0002228500000000, 0.0012477500000000 ] - [ -0.0100612400000000, 0.0000369600000000, 0.0012714100000000 ] - [ -0.0055435400000000, -0.0001507100000000, -0.0009070300000000 ] - [ -0.0043531000000000, -0.0053215100000000, -0.0040370100000000 ] - [ -0.0025730600000000, -0.0038863400000000, -0.0016853400000000 ] - [ -0.0001606000000000, -0.0036093700000000, 0.0009835700000000 ] - [ -0.0008179100000000, -0.0012178100000000, 0.0006106200000000 ] - [ -0.0019465600000000, -0.0004836600000000, 0.0012212600000000 ] - [ -0.0007823800000000, 0.0003084800000000, -0.0022443300000000 ] - [ 0.0005597600000000, 0.0001122300000000, 0.0017725200000000 ] - [ -0.0003790800000000, -0.0000175000000000, 0.0003614600000000 ] - [ 0.0013064600000000, 0.0017245900000000, 0.0003778300000000 ] - [ 0.0038003200000000, 0.0025113000000000, 0.0029143100000000 ] - [ 0.0033393400000000, 0.0060878900000000, 0.0019072400000000 ] - [ 0.0005819300000000, 0.0025447900000000, -0.0012313900000000 ] - [ 0.0004043200000000, -0.0002436500000000, 0.0006441100000000 ] - [ -0.0005884900000000, 0.0009236900000000, -0.0050333100000000 ] - [ 0.0008640100000000, 0.0008475100000000, 0.0001808700000000 ] - [ 0.0001634100000000, 0.0028821400000000, 0.0125493900000000 ] - [ -0.0013693500000000, 0.0031492500000000, 0.0122441700000000 ] - [ -0.0005333600000000, 0.0008606600000000, 0.0011951300000000 ] - [ -0.0017438200000000, 0.0008209700000000, 0.0007094500000000 ] - [ -0.0007007300000000, -0.0000455800000000, 0.0013483400000000 ] - [ 0.0002347300000000, -0.0029399000000000, -0.0036212000000000 ] - [ -0.0014085800000000, -0.0020051800000000, 0.0002842400000000 ] - [ -0.0009745100000000, 0.0011339200000000, 0.0061724400000000 ] - [ -0.0011114500000000, -0.0013312800000000, 0.0006029400000000 ] - [ -0.0039327000000000, 0.0042909500000000, -0.0032499900000000 ] - [ -0.0025088500000000, 0.0041857700000000, -0.0020780900000000 ] - [ -0.0006810700000000, 0.0036021800000000, 0.0003751600000000 ] - [ -0.0005726500000000, 0.0014779500000000, 0.0010090800000000 ] - [ -0.0003648400000000, 0.0005813100000000, -0.0016247600000000 ] - [ -0.0013975800000000, 0.0042435200000000, -0.0010972800000000 ] - [ -0.0026480100000000, 0.0030749400000000, 0.0004290800000000 ] - [ -0.0007367400000000, -0.0011276400000000, 0.0010889600000000 ] - [ -0.0079819600000000, -0.0003756800000000, 0.0000712000000000 ] - [ -0.0072829700000000, -0.0051512600000000, 0.0099209700000000 ] - [ -0.0062807300000000, 0.0003347700000000, -0.0005323000000000 ] - [ -0.0073126200000000, -0.0012196200000000, -0.0043392500000000 ] - [ 0.0092398500000000, -0.0000706600000000, -0.0018892100000000 ] - [ 0.0071565300000000, 0.0000830900000000, -0.0006661400000000 ] - [ 0.0068350700000000, 0.0001164700000000, 0.0007482800000000 ] - [ 0.0044466700000000, 0.0001368300000000, 0.0015570200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000982900000000, -0.0011680400000000, -0.0007278100000000 ] - [ 0.0028573400000000, 0.0086712700000000, -0.0097632500000000 ] - [ 0.0002310400000000, -0.0009717100000000, 0.0008347900000000 ] - [ 0.0030369900000000, 0.0044228400000000, 0.0069803800000000 ] - [ 0.0003912700000000, 0.0014070700000000, -0.0001119500000000 ] - [ 0.0164240200000000, -0.0124379100000000, 0.0013367700000000 ] - [ 0.0001207700000000, 0.0007578500000000, 0.0003797800000000 ] - [ 0.0015976500000000, -0.0019578700000000, -0.0001353000000000 ] - [ 0.0028573400000000, -0.0086712700000000, -0.0097632500000000 ] - [ 0.0000982900000000, 0.0011680400000000, -0.0007278100000000 ] - [ 0.0030369900000000, -0.0044228400000000, 0.0069803800000000 ] - [ 0.0002310400000000, 0.0009717100000000, 0.0008347900000000 ] - [ 0.0164240200000000, 0.0124379100000000, 0.0013367700000000 ] - [ 0.0003912700000000, -0.0014070700000000, -0.0001119500000000 ] - [ 0.0015976500000000, 0.0019578700000000, -0.0001353000000000 ] - [ 0.0001207700000000, -0.0007578500000000, 0.0003797800000000 ] - [ -0.1333138900000000, 0.0000000000000000, -0.0004913800000000 ] - [ -0.0026780000000000, 0.0000000000000000, -0.0006924500000000 ] - [ -0.0080319000000000, 0.0000000000000000, 0.0007188500000000 ] - [ -0.0010401700000000, 0.0000000000000000, 0.0011361100000000 ] - [ 0.0116336400000000, 0.0000000000000000, 0.0011500200000000 ] - [ 0.0016791000000000, 0.0000000000000000, -0.0006248500000000 ] - [ 0.0107686900000000, 0.0000000000000000, -0.0012201900000000 ] - [ 0.0019989500000000, 0.0000000000000000, -0.0007740800000000 ] - [ -0.0081098500000000, 0.0078452900000000, 0.0040502400000000 ] - [ -0.0081098500000000, -0.0078452900000000, 0.0040502400000000 ] - [ -0.0080791800000000, 0.0019346700000000, 0.0020519000000000 ] - [ -0.0080791800000000, -0.0019346700000000, 0.0020519000000000 ] - [ 0.0056756100000000, -0.0026111600000000, 0.0001974900000000 ] - [ 0.0056756100000000, 0.0026111600000000, 0.0001974900000000 ] - [ 0.0027656200000000, -0.0005848500000000, -0.0006402300000000 ] - [ 0.0027656200000000, 0.0005848500000000, -0.0006402300000000 ] - [ 0.0272987500000000, 0.0000000000000000, 0.0012971700000000 ] - [ -0.0001177400000000, 0.0000000000000000, -0.0002375400000000 ] - [ 0.0002078700000000, 0.0000000000000000, -0.0012463400000000 ] - [ -0.0003170400000000, 0.0000000000000000, -0.0002016000000000 ] - [ 0.0018853300000000, -0.0090417300000000, 0.0000765700000000 ] - [ 0.0018853300000000, 0.0090417300000000, 0.0000765700000000 ] - [ -0.0009831000000000, -0.0002590600000000, 0.0006329200000000 ] - [ -0.0009831000000000, 0.0002590600000000, 0.0006329200000000 ] - [ 0.0025503700000000, 0.0013000200000000, -0.0006394700000000 ] - [ 0.0025503700000000, -0.0013000200000000, -0.0006394700000000 ] - [ 0.0025230400000000, 0.0006616000000000, 0.0008753800000000 ] - [ 0.0025230400000000, -0.0006616000000000, 0.0008753800000000 ] - [ 0.0140218200000000, 0.0000000000000000, 0.0189984300000000 ] - [ -0.0002390400000000, 0.0000000000000000, 0.0003806000000000 ] - [ 0.0012862600000000, 0.0000000000000000, -0.0215849800000000 ] - [ -0.0009043700000000, 0.0000000000000000, -0.0001604600000000 ] - [ -0.0082518900000000, -0.0036589900000000, 0.0016552600000000 ] - [ -0.0006619400000000, 0.0012530400000000, 0.0001594400000000 ] - [ -0.0018368700000000, 0.0000809700000000, -0.0006961500000000 ] - [ -0.0005313700000000, 0.0009178100000000, -0.0002241300000000 ] - [ -0.0082518900000000, 0.0036589900000000, 0.0016552600000000 ] - [ -0.0006619400000000, -0.0012530400000000, 0.0001594400000000 ] - [ -0.0018368700000000, -0.0000809700000000, -0.0006961500000000 ] - [ -0.0005313700000000, -0.0009178100000000, -0.0002241300000000 ] - [ -0.0022305000000000, 0.0022476000000000, -0.0010024900000000 ] - [ -0.0022305000000000, -0.0022476000000000, -0.0010024900000000 ] - [ -0.0005667000000000, 0.0017347600000000, 0.0011677700000000 ] - [ -0.0005667000000000, -0.0017347600000000, 0.0011677700000000 ] - [ 0.0119326500000000, 0.0000000000000000, 0.0010551900000000 ] - [ 0.0009898700000000, 0.0000000000000000, 0.0002078700000000 ] - [ -0.0000581600000000, 0.0000000000000000, -0.0056015200000000 ] - [ 0.0005565400000000, 0.0000000000000000, -0.0002894300000000 ] - [ 0.0125808400000000, -0.0021097000000000, 0.0000986400000000 ] - [ 0.0005970000000000, 0.0007308200000000, 0.0011912700000000 ] - [ 0.0034081700000000, -0.0048221100000000, 0.0040201300000000 ] - [ 0.0007398800000000, -0.0010684800000000, 0.0000096100000000 ] - [ -0.0092317900000000, 0.0000000000000000, -0.0046402700000000 ] - [ -0.0005205900000000, 0.0000000000000000, -0.0012780400000000 ] - [ -0.0057274100000000, 0.0000000000000000, 0.0019576600000000 ] - [ -0.0001272900000000, 0.0000000000000000, -0.0012187800000000 ] - [ -0.0016415200000000, -0.0013034100000000, -0.0006750200000000 ] - [ -0.0045468600000000, 0.0001808000000000, 0.0004903800000000 ] - [ -0.0011432000000000, -0.0012753100000000, -0.0006377500000000 ] - [ -0.0022632000000000, -0.0008855400000000, -0.0001385500000000 ] - [ -0.0036457500000000, -0.0020480300000000, -0.0007176600000000 ] - [ -0.0036457500000000, 0.0020480300000000, -0.0007176600000000 ] - [ -0.0015722700000000, -0.0007261800000000, 0.0003253300000000 ] - [ -0.0015722700000000, 0.0007261800000000, 0.0003253300000000 ] - [ 0.0125808400000000, 0.0021097000000000, 0.0000986400000000 ] - [ 0.0005970000000000, -0.0007308200000000, 0.0011912700000000 ] - [ 0.0034081700000000, 0.0048221100000000, 0.0040201300000000 ] - [ 0.0007398800000000, 0.0010684800000000, 0.0000096100000000 ] - [ -0.0105935000000000, 0.0000000000000000, -0.0067852600000000 ] - [ -0.0003627500000000, 0.0000000000000000, -0.0001563700000000 ] - [ -0.0028445600000000, 0.0000000000000000, 0.0026152400000000 ] - [ -0.0002336300000000, 0.0000000000000000, 0.0001566200000000 ] - [ 0.0024262500000000, 0.0043476400000000, 0.0025113900000000 ] - [ 0.0024262500000000, -0.0043476400000000, 0.0025113900000000 ] - [ 0.0008368800000000, 0.0008289600000000, -0.0011635600000000 ] - [ 0.0008368800000000, -0.0008289600000000, -0.0011635600000000 ] - [ 0.0013194100000000, 0.0019144400000000, -0.0006125800000000 ] - [ 0.0116337300000000, 0.0013425200000000, 0.0026054900000000 ] - [ 0.0018039700000000, -0.0010843900000000, -0.0007548200000000 ] - [ 0.0036171500000000, -0.0012401600000000, 0.0009169600000000 ] - [ -0.0045468600000000, -0.0001808000000000, 0.0004903800000000 ] - [ -0.0016415200000000, 0.0013034100000000, -0.0006750200000000 ] - [ -0.0022632000000000, 0.0008855400000000, -0.0001385500000000 ] - [ -0.0011432000000000, 0.0012753100000000, -0.0006377500000000 ] - [ 0.0116337300000000, -0.0013425200000000, 0.0026054900000000 ] - [ 0.0013194100000000, -0.0019144400000000, -0.0006125800000000 ] - [ 0.0036171500000000, 0.0012401600000000, 0.0009169600000000 ] - [ 0.0018039700000000, 0.0010843900000000, -0.0007548200000000 ] - [ 0.0276716500000000, 0.0000000000000000, -0.0161272800000000 ] - [ 0.0003054400000000, 0.0000000000000000, 0.0007658600000000 ] - [ 0.0018381600000000, 0.0000000000000000, -0.0023722700000000 ] - [ 0.0004452800000000, 0.0000000000000000, 0.0002079200000000 ] - [ -0.0000391400000000, -0.0035984600000000, 0.0033328500000000 ] - [ -0.0000391400000000, 0.0035984600000000, 0.0033328500000000 ] - [ -0.0011637200000000, -0.0012907800000000, 0.0002677500000000 ] - [ -0.0011637200000000, 0.0012907800000000, 0.0002677500000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001086100000000, 0.0011660100000000, 0.0007334700000000 ] - [ -0.0028603200000000, -0.0086171900000000, 0.0097080000000000 ] - [ -0.0002442300000000, 0.0009776300000000, -0.0008421000000000 ] - [ -0.0030951100000000, -0.0043745600000000, -0.0069630100000000 ] - [ -0.0003859100000000, -0.0014161900000000, 0.0001090500000000 ] - [ -0.0165943500000000, 0.0126021700000000, -0.0013555200000000 ] - [ -0.0001169900000000, -0.0007619400000000, -0.0003787700000000 ] - [ -0.0015958500000000, 0.0019674800000000, 0.0001406500000000 ] - [ -0.0028603200000000, 0.0086171900000000, 0.0097080000000000 ] - [ -0.0001086100000000, -0.0011660100000000, 0.0007334700000000 ] - [ -0.0030951100000000, 0.0043745600000000, -0.0069630100000000 ] - [ -0.0002442300000000, -0.0009776300000000, -0.0008421000000000 ] - [ -0.0165943500000000, -0.0126021700000000, -0.0013555200000000 ] - [ -0.0003859100000000, 0.0014161900000000, 0.0001090500000000 ] - [ -0.0015958500000000, -0.0019674800000000, 0.0001406500000000 ] - [ -0.0001169900000000, 0.0007619400000000, -0.0003787700000000 ] - [ 0.1342362500000000, 0.0000000000000000, 0.0029469300000000 ] - [ 0.0030362200000000, 0.0000000000000000, 0.0019148700000000 ] - [ 0.0083952500000000, 0.0000000000000000, 0.0004892100000000 ] - [ 0.0013683100000000, 0.0000000000000000, 0.0000738900000000 ] - [ -0.0112777300000000, 0.0000000000000000, -0.0023386200000000 ] - [ -0.0013381500000000, 0.0000000000000000, -0.0005917400000000 ] - [ -0.0104175100000000, 0.0000000000000000, -0.0000276600000000 ] - [ -0.0016533400000000, 0.0000000000000000, -0.0004354100000000 ] - [ 0.0077681600000000, -0.0078371100000000, -0.0028054500000000 ] - [ 0.0077681600000000, 0.0078371100000000, -0.0028054500000000 ] - [ 0.0077895100000000, -0.0018970000000000, -0.0008997200000000 ] - [ 0.0077895100000000, 0.0018970000000000, -0.0008997200000000 ] - [ -0.0060385300000000, 0.0025591100000000, -0.0014088600000000 ] - [ -0.0060385300000000, -0.0025591100000000, -0.0014088600000000 ] - [ -0.0031114300000000, 0.0005771100000000, -0.0005682200000000 ] - [ -0.0031114300000000, -0.0005771100000000, -0.0005682200000000 ] - [ -0.0280470300000000, 0.0000000000000000, -0.0015714500000000 ] - [ -0.0008860100000000, 0.0000000000000000, -0.0000046800000000 ] - [ -0.0012147900000000, 0.0000000000000000, 0.0009905900000000 ] - [ -0.0006836900000000, 0.0000000000000000, -0.0000477500000000 ] - [ -0.0009746500000000, 0.0091046800000000, 0.0002186400000000 ] - [ -0.0009746500000000, -0.0091046800000000, 0.0002186400000000 ] - [ 0.0019653800000000, 0.0002530600000000, -0.0003976600000000 ] - [ 0.0019653800000000, -0.0002530600000000, -0.0003976600000000 ] - [ -0.0015550700000000, -0.0013160400000000, 0.0003988700000000 ] - [ -0.0015550700000000, 0.0013160400000000, 0.0003988700000000 ] - [ -0.0015247200000000, -0.0006702000000000, -0.0011331000000000 ] - [ -0.0015247200000000, 0.0006702000000000, -0.0011331000000000 ] - [ -0.0150375700000000, 0.0000000000000000, -0.0189414900000000 ] - [ -0.0007493800000000, 0.0000000000000000, -0.0001310500000000 ] - [ -0.0022852500000000, 0.0000000000000000, 0.0219875200000000 ] - [ -0.0000819000000000, 0.0000000000000000, 0.0004107900000000 ] - [ 0.0083918700000000, 0.0052356700000000, -0.0020759200000000 ] - [ 0.0008377200000000, 0.0003642100000000, -0.0005958500000000 ] - [ 0.0020110800000000, 0.0015147100000000, 0.0002592600000000 ] - [ 0.0007032000000000, 0.0006940400000000, -0.0002080800000000 ] - [ 0.0083918700000000, -0.0052356700000000, -0.0020759200000000 ] - [ 0.0008377200000000, -0.0003642100000000, -0.0005958500000000 ] - [ 0.0020110800000000, -0.0015147100000000, 0.0002592600000000 ] - [ 0.0007032000000000, -0.0006940400000000, -0.0002080800000000 ] - [ 0.0020981300000000, -0.0022520400000000, -0.0007415300000000 ] - [ 0.0020981300000000, 0.0022520400000000, -0.0007415300000000 ] - [ 0.0003871500000000, -0.0017239500000000, -0.0029053300000000 ] - [ 0.0003871500000000, 0.0017239500000000, -0.0029053300000000 ] - [ -0.0125039800000000, 0.0000000000000000, -0.0004515400000000 ] - [ -0.0004611800000000, 0.0000000000000000, -0.0001783400000000 ] - [ 0.0005831100000000, 0.0000000000000000, 0.0056649300000000 ] - [ -0.0000217100000000, 0.0000000000000000, 0.0003249600000000 ] - [ -0.0126843400000000, 0.0002212000000000, 0.0000114300000000 ] - [ -0.0004406300000000, -0.0023387100000000, -0.0007594100000000 ] - [ -0.0032701800000000, 0.0032444600000000, -0.0035979000000000 ] - [ -0.0005768600000000, -0.0005304600000000, 0.0004350100000000 ] - [ 0.0094333300000000, 0.0000000000000000, 0.0029292000000000 ] - [ 0.0006929000000000, 0.0000000000000000, -0.0004643100000000 ] - [ 0.0058890500000000, 0.0000000000000000, -0.0037076800000000 ] - [ 0.0002933600000000, 0.0000000000000000, -0.0005211900000000 ] - [ 0.0014669000000000, -0.0002962000000000, 0.0002378200000000 ] - [ 0.0043839600000000, -0.0018061500000000, -0.0009329300000000 ] - [ 0.0009711900000000, -0.0003248600000000, 0.0002071600000000 ] - [ 0.0020861900000000, -0.0007349000000000, -0.0002884500000000 ] - [ 0.0031073300000000, 0.0020677200000000, 0.0006908600000000 ] - [ 0.0031073300000000, -0.0020677200000000, 0.0006908600000000 ] - [ 0.0010233300000000, 0.0007326800000000, -0.0003624800000000 ] - [ 0.0010233300000000, -0.0007326800000000, -0.0003624800000000 ] - [ -0.0126843400000000, -0.0002212000000000, 0.0000114300000000 ] - [ -0.0004406300000000, 0.0023387100000000, -0.0007594100000000 ] - [ -0.0032701800000000, -0.0032444600000000, -0.0035979000000000 ] - [ -0.0005768600000000, 0.0005304600000000, 0.0004350100000000 ] - [ 0.0110576700000000, 0.0000000000000000, 0.0066877700000000 ] - [ 0.0009071300000000, 0.0000000000000000, 0.0001187700000000 ] - [ 0.0033863500000000, 0.0000000000000000, -0.0026444600000000 ] - [ 0.0007782800000000, 0.0000000000000000, -0.0001888300000000 ] - [ -0.0029464400000000, -0.0043424000000000, -0.0025069900000000 ] - [ -0.0029464400000000, 0.0043424000000000, -0.0025069900000000 ] - [ -0.0013688600000000, -0.0008295900000000, 0.0012243700000000 ] - [ -0.0013688600000000, 0.0008295900000000, 0.0012243700000000 ] - [ -0.0014909100000000, -0.0035618200000000, 0.0010493300000000 ] - [ -0.0117771800000000, -0.0027222600000000, -0.0020487000000000 ] - [ -0.0019705500000000, -0.0005171400000000, 0.0011851700000000 ] - [ -0.0037808800000000, -0.0003721300000000, -0.0004835800000000 ] - [ 0.0043839600000000, 0.0018061500000000, -0.0009329300000000 ] - [ 0.0014669000000000, 0.0002962000000000, 0.0002378200000000 ] - [ 0.0020861900000000, 0.0007349000000000, -0.0002884500000000 ] - [ 0.0009711900000000, 0.0003248600000000, 0.0002071600000000 ] - [ -0.0117771800000000, 0.0027222600000000, -0.0020487000000000 ] - [ -0.0014909100000000, 0.0035618200000000, 0.0010493300000000 ] - [ -0.0037808800000000, 0.0003721300000000, -0.0004835800000000 ] - [ -0.0019705500000000, 0.0005171400000000, 0.0011851700000000 ] - [ -0.0259224100000000, 0.0000000000000000, 0.0166384900000000 ] - [ -0.0001211100000000, 0.0000000000000000, 0.0009702500000000 ] - [ -0.0016379400000000, 0.0000000000000000, 0.0041276000000000 ] - [ -0.0002589200000000, 0.0000000000000000, 0.0015391300000000 ] - [ -0.0001707600000000, 0.0036261800000000, -0.0016073500000000 ] - [ -0.0001707600000000, -0.0036261800000000, -0.0016073500000000 ] - [ 0.0009634200000000, 0.0012946600000000, 0.0014734900000000 ] - [ 0.0009634200000000, -0.0012946600000000, 0.0014734900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0016097100000000, 0.0033042000000000, 0.0010611700000000 ] - [ 0.0042540700000000, -0.0028071200000000, -0.0031718300000000 ] - [ -0.0014426300000000, 0.0035305200000000, -0.0015457800000000 ] - [ 0.0079726800000000, -0.0036718300000000, 0.0068801000000000 ] - [ 0.0007618600000000, 0.0026371400000000, 0.0003743100000000 ] - [ -0.0108733800000000, -0.0008572600000000, 0.0014218300000000 ] - [ 0.0004015000000000, 0.0016062300000000, 0.0001406100000000 ] - [ -0.0007167300000000, -0.0015595400000000, -0.0001634000000000 ] - [ -0.0042587400000000, -0.0027459100000000, 0.0031630900000000 ] - [ 0.0016177500000000, 0.0033110800000000, -0.0010401800000000 ] - [ -0.0079375900000000, -0.0035962600000000, -0.0068097700000000 ] - [ 0.0014490200000000, 0.0035308800000000, 0.0015294100000000 ] - [ 0.0108575400000000, -0.0007845700000000, -0.0014813600000000 ] - [ -0.0007816100000000, 0.0026272300000000, -0.0004339200000000 ] - [ 0.0007090300000000, -0.0015659500000000, 0.0002216800000000 ] - [ -0.0004055400000000, 0.0015786800000000, -0.0000759300000000 ] - [ 0.0000119500000000, -0.1103510300000000, -0.0000837300000000 ] - [ 0.0001931300000000, 0.0091841500000000, 0.0005476900000000 ] - [ 0.0002046400000000, -0.0072178700000000, 0.0006104700000000 ] - [ 0.0001771900000000, 0.0052230900000000, 0.0006231300000000 ] - [ 0.0001671900000000, -0.0036868600000000, -0.0005920900000000 ] - [ 0.0001754500000000, 0.0031889300000000, -0.0006302500000000 ] - [ 0.0002188500000000, -0.0029933700000000, -0.0006156500000000 ] - [ 0.0002185100000000, 0.0028261400000000, -0.0005781700000000 ] - [ 0.0016596000000000, 0.0107745900000000, 0.0099391700000000 ] - [ -0.0021502300000000, 0.0107788500000000, -0.0088111100000000 ] - [ 0.0076548500000000, 0.0107699400000000, -0.0107854100000000 ] - [ -0.0080505100000000, 0.0107913800000000, 0.0120576700000000 ] - [ -0.0027385700000000, 0.0001843100000000, 0.0007633500000000 ] - [ 0.0024044900000000, 0.0002132500000000, -0.0020108800000000 ] - [ -0.0007995300000000, 0.0002781200000000, -0.0005709700000000 ] - [ 0.0004117800000000, 0.0002131800000000, -0.0005520400000000 ] - [ -0.0005674400000000, -0.0047785700000000, -0.0002370600000000 ] - [ -0.0004831400000000, 0.0028371500000000, -0.0001578800000000 ] - [ -0.0004961300000000, -0.0022948000000000, -0.0001424500000000 ] - [ -0.0004921800000000, 0.0018060600000000, -0.0002329500000000 ] - [ -0.0105338000000000, 0.0192248700000000, 0.0019717700000000 ] - [ 0.0116267500000000, 0.0193890300000000, -0.0015802500000000 ] - [ -0.0001147200000000, 0.0003969100000000, -0.0010272000000000 ] - [ 0.0011032600000000, 0.0003775200000000, 0.0014160000000000 ] - [ 0.0028965800000000, 0.0000356200000000, -0.0011610200000000 ] - [ -0.0019423600000000, 0.0000280700000000, 0.0007281300000000 ] - [ 0.0023375400000000, 0.0003733600000000, 0.0006353800000000 ] - [ -0.0013474100000000, 0.0003656300000000, -0.0009658700000000 ] - [ -0.0004601800000000, -0.0243314600000000, 0.0001918400000000 ] - [ -0.0004942900000000, 0.0035224500000000, 0.0001802700000000 ] - [ -0.0004710700000000, -0.0060137200000000, 0.0001544100000000 ] - [ -0.0004993300000000, 0.0034740700000000, 0.0002242600000000 ] - [ -0.0004655000000000, 0.0031566900000000, 0.0001067500000000 ] - [ 0.0004069400000000, -0.0015331800000000, -0.0005451500000000 ] - [ -0.0010965500000000, 0.0027933800000000, -0.0012619900000000 ] - [ 0.0002323100000000, -0.0010993000000000, 0.0001155900000000 ] - [ 0.0003357700000000, 0.0018799400000000, -0.0003793600000000 ] - [ -0.0003622600000000, -0.0031521200000000, 0.0000013700000000 ] - [ 0.0011603600000000, 0.0011578700000000, 0.0006850600000000 ] - [ -0.0004188700000000, -0.0022778100000000, -0.0003914300000000 ] - [ 0.0061996400000000, -0.0030000600000000, 0.0000514500000000 ] - [ -0.0069711700000000, -0.0030033000000000, -0.0017600500000000 ] - [ 0.0010672100000000, -0.0000690600000000, -0.0009626100000000 ] - [ -0.0017311200000000, -0.0000538400000000, -0.0006923600000000 ] - [ 0.0002317200000000, 0.0102518300000000, 0.0001197700000000 ] - [ 0.0002151800000000, -0.0021843000000000, 0.0001577700000000 ] - [ 0.0002148500000000, 0.0048394700000000, -0.0001575800000000 ] - [ 0.0002196400000000, -0.0016363800000000, -0.0000634900000000 ] - [ -0.0012196800000000, 0.0117669600000000, -0.0029144900000000 ] - [ 0.0009553600000000, -0.0053461800000000, -0.0003842300000000 ] - [ -0.0021127000000000, 0.0036824400000000, 0.0027334400000000 ] - [ 0.0009326400000000, -0.0054186600000000, -0.0013441300000000 ] - [ 0.0002118700000000, 0.0058945900000000, -0.0007600800000000 ] - [ 0.0002705100000000, -0.0017265400000000, -0.0007941300000000 ] - [ 0.0003706100000000, 0.0016342700000000, -0.0008614100000000 ] - [ 0.0004094600000000, -0.0014744200000000, -0.0008838300000000 ] - [ -0.0005938300000000, -0.0023620500000000, 0.0003286900000000 ] - [ 0.0012259300000000, 0.0008446900000000, -0.0011783500000000 ] - [ -0.0005569800000000, -0.0020240800000000, -0.0001549200000000 ] - [ 0.0006290400000000, 0.0004587400000000, -0.0003846100000000 ] - [ -0.0012883800000000, -0.0006986300000000, -0.0004298100000000 ] - [ 0.0008487100000000, -0.0006957500000000, 0.0005169700000000 ] - [ -0.0007758100000000, -0.0000401000000000, 0.0004875100000000 ] - [ 0.0003504600000000, -0.0000319800000000, -0.0007497100000000 ] - [ 0.0009714400000000, 0.0137176600000000, 0.0031459900000000 ] - [ -0.0009531600000000, -0.0038512600000000, 0.0008898000000000 ] - [ 0.0019990400000000, 0.0050330700000000, -0.0024123200000000 ] - [ -0.0010710100000000, -0.0041695300000000, 0.0016306200000000 ] - [ 0.0002192300000000, 0.0047410600000000, -0.0001588100000000 ] - [ 0.0002183800000000, -0.0023279800000000, 0.0001210100000000 ] - [ 0.0002238200000000, 0.0018901500000000, 0.0001379200000000 ] - [ 0.0002024700000000, -0.0018375800000000, -0.0001853800000000 ] - [ 0.0036077700000000, -0.0053891100000000, -0.0050042800000000 ] - [ -0.0040589400000000, -0.0054204600000000, 0.0052023800000000 ] - [ 0.0013275900000000, -0.0012373300000000, 0.0024677900000000 ] - [ -0.0017760900000000, -0.0012395300000000, -0.0024247700000000 ] - [ -0.0002896000000000, -0.0093929800000000, 0.0005507300000000 ] - [ 0.0065623900000000, 0.0217592100000000, 0.0105399900000000 ] - [ 0.0003276600000000, -0.0036385000000000, -0.0012663900000000 ] - [ -0.0006623000000000, 0.0014097000000000, 0.0026173200000000 ] - [ -0.0010896600000000, 0.0020958600000000, 0.0008683200000000 ] - [ 0.0007444500000000, -0.0011084400000000, -0.0006291900000000 ] - [ -0.0006178000000000, 0.0019358600000000, -0.0001046600000000 ] - [ 0.0005404200000000, -0.0004978800000000, -0.0003420500000000 ] - [ -0.0059697500000000, 0.0218796300000000, -0.0092661500000000 ] - [ 0.0003868500000000, -0.0080837300000000, -0.0001854700000000 ] - [ 0.0007243300000000, 0.0027867700000000, -0.0021986200000000 ] - [ -0.0002663300000000, -0.0022150300000000, 0.0016748100000000 ] - [ 0.0004054300000000, 0.0091626500000000, 0.0009284700000000 ] - [ 0.0002079300000000, -0.0028378700000000, 0.0007712700000000 ] - [ 0.0002334500000000, 0.0037682400000000, 0.0007455000000000 ] - [ 0.0004547000000000, -0.0021762200000000, 0.0009037900000000 ] - [ -0.0048862200000000, -0.0015193100000000, 0.0015543900000000 ] - [ 0.0040976000000000, -0.0015184500000000, 0.0002056400000000 ] - [ -0.0027846900000000, -0.0006918500000000, -0.0010127100000000 ] - [ 0.0022568400000000, -0.0006864400000000, 0.0026058200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003664400000000, 0.0007171400000000, -0.0001211900000000 ] - [ -0.0050870000000000, -0.0060537400000000, 0.0055936200000000 ] - [ 0.0007782200000000, -0.0008605600000000, 0.0007289400000000 ] - [ 0.0073671500000000, 0.0025142500000000, 0.0044753300000000 ] - [ 0.0000161400000000, 0.0000312800000000, -0.0014556900000000 ] - [ 0.0006356300000000, 0.0011645500000000, -0.0091060700000000 ] - [ -0.0001646800000000, 0.0003172800000000, 0.0012464000000000 ] - [ -0.0003349100000000, 0.0001451600000000, 0.0035025700000000 ] - [ -0.0050870000000000, 0.0060537400000000, 0.0055936200000000 ] - [ -0.0003664400000000, -0.0007171400000000, -0.0001211900000000 ] - [ 0.0073671500000000, -0.0025142500000000, 0.0044753300000000 ] - [ 0.0007782200000000, 0.0008605600000000, 0.0007289400000000 ] - [ 0.0006356300000000, -0.0011645500000000, -0.0091060700000000 ] - [ 0.0000161400000000, -0.0000312800000000, -0.0014556900000000 ] - [ -0.0003349100000000, -0.0001451600000000, 0.0035025700000000 ] - [ -0.0001646800000000, -0.0003172800000000, 0.0012464000000000 ] - [ -0.0013346700000000, 0.0000000000000000, -0.0963439400000000 ] - [ -0.0011430600000000, 0.0000000000000000, -0.0024396900000000 ] - [ 0.0003263900000000, 0.0000000000000000, 0.0120261800000000 ] - [ 0.0007839400000000, 0.0000000000000000, 0.0026174200000000 ] - [ -0.0013996300000000, 0.0000000000000000, -0.0011348400000000 ] - [ 0.0002807100000000, 0.0000000000000000, -0.0003832400000000 ] - [ 0.0008638800000000, 0.0000000000000000, 0.0017095100000000 ] - [ 0.0005790400000000, 0.0000000000000000, -0.0007546600000000 ] - [ -0.0017875200000000, 0.0113846200000000, 0.0057443600000000 ] - [ -0.0017875200000000, -0.0113846200000000, 0.0057443600000000 ] - [ -0.0037180300000000, -0.0094002500000000, 0.0057384700000000 ] - [ -0.0037180300000000, 0.0094002500000000, 0.0057384700000000 ] - [ 0.0005552000000000, 0.0014965700000000, -0.0032378900000000 ] - [ 0.0005552000000000, -0.0014965700000000, -0.0032378900000000 ] - [ -0.0003019300000000, -0.0000747900000000, 0.0010937900000000 ] - [ -0.0003019300000000, 0.0000747900000000, 0.0010937900000000 ] - [ -0.0111474900000000, 0.0000000000000000, -0.0090685700000000 ] - [ -0.0002431600000000, 0.0000000000000000, -0.0009114100000000 ] - [ 0.0012355700000000, 0.0000000000000000, 0.0030840000000000 ] - [ -0.0003772500000000, 0.0000000000000000, 0.0006521000000000 ] - [ 0.0051620100000000, -0.0067704200000000, -0.0085138200000000 ] - [ 0.0051620100000000, 0.0067704200000000, -0.0085138200000000 ] - [ -0.0002308600000000, 0.0011280600000000, 0.0031594300000000 ] - [ -0.0002308600000000, -0.0011280600000000, 0.0031594300000000 ] - [ -0.0008445500000000, -0.0004702900000000, 0.0003251300000000 ] - [ -0.0008445500000000, 0.0004702900000000, 0.0003251300000000 ] - [ 0.0016641300000000, 0.0009707800000000, 0.0001946100000000 ] - [ 0.0016641300000000, -0.0009707800000000, 0.0001946100000000 ] - [ 0.0204132700000000, 0.0000000000000000, 0.0156153600000000 ] - [ 0.0001342300000000, 0.0000000000000000, 0.0004305700000000 ] - [ -0.0088742400000000, 0.0000000000000000, 0.0133490000000000 ] - [ -0.0012508500000000, 0.0000000000000000, -0.0002025900000000 ] - [ 0.0037967300000000, 0.0037343700000000, 0.0006354200000000 ] - [ -0.0001501600000000, 0.0004184900000000, 0.0004833400000000 ] - [ -0.0009872600000000, 0.0002887800000000, -0.0012915400000000 ] - [ 0.0000178200000000, 0.0009590000000000, -0.0007092400000000 ] - [ 0.0037967300000000, -0.0037343700000000, 0.0006354200000000 ] - [ -0.0001501600000000, -0.0004184900000000, 0.0004833400000000 ] - [ -0.0009872600000000, -0.0002887800000000, -0.0012915400000000 ] - [ 0.0000178200000000, -0.0009590000000000, -0.0007092400000000 ] - [ -0.0042199700000000, 0.0018048400000000, 0.0000001600000000 ] - [ -0.0042199700000000, -0.0018048400000000, 0.0000001600000000 ] - [ 0.0002187000000000, -0.0011790800000000, -0.0026592200000000 ] - [ 0.0002187000000000, 0.0011790800000000, -0.0026592200000000 ] - [ -0.0013467000000000, 0.0000000000000000, 0.0085284300000000 ] - [ 0.0006073300000000, 0.0000000000000000, 0.0011184800000000 ] - [ -0.0009171200000000, 0.0000000000000000, -0.0063962400000000 ] - [ 0.0002510300000000, 0.0000000000000000, -0.0005761300000000 ] - [ 0.0031984100000000, -0.0004921600000000, 0.0105217100000000 ] - [ -0.0000637300000000, 0.0008838300000000, 0.0017486800000000 ] - [ 0.0011442100000000, 0.0004215300000000, -0.0056499300000000 ] - [ 0.0005276100000000, -0.0024141200000000, -0.0012955100000000 ] - [ -0.0053364800000000, 0.0000000000000000, 0.0011963800000000 ] - [ -0.0002163300000000, 0.0000000000000000, -0.0006351800000000 ] - [ 0.0030448200000000, 0.0000000000000000, -0.0040575300000000 ] - [ 0.0008054000000000, 0.0000000000000000, -0.0015024500000000 ] - [ 0.0001357500000000, -0.0009127600000000, 0.0001904200000000 ] - [ 0.0001940600000000, -0.0015868200000000, 0.0009406000000000 ] - [ -0.0004279400000000, -0.0013121000000000, -0.0004904300000000 ] - [ -0.0002300600000000, -0.0001510500000000, -0.0013509000000000 ] - [ -0.0011024700000000, -0.0005891500000000, 0.0007649500000000 ] - [ -0.0011024700000000, 0.0005891500000000, 0.0007649500000000 ] - [ 0.0001884700000000, 0.0002150200000000, -0.0007193900000000 ] - [ 0.0001884700000000, -0.0002150200000000, -0.0007193900000000 ] - [ 0.0031984100000000, 0.0004921600000000, 0.0105217100000000 ] - [ -0.0000637300000000, -0.0008838300000000, 0.0017486800000000 ] - [ 0.0011442100000000, -0.0004215300000000, -0.0056499300000000 ] - [ 0.0005276100000000, 0.0024141200000000, -0.0012955100000000 ] - [ -0.0023757800000000, 0.0000000000000000, 0.0054788200000000 ] - [ -0.0001719200000000, 0.0000000000000000, -0.0004900600000000 ] - [ 0.0009186800000000, 0.0000000000000000, -0.0041146300000000 ] - [ 0.0004366000000000, 0.0000000000000000, -0.0003016800000000 ] - [ 0.0009397300000000, -0.0027790500000000, 0.0050036500000000 ] - [ 0.0009397300000000, 0.0027790500000000, 0.0050036500000000 ] - [ -0.0011979800000000, 0.0008546100000000, -0.0025566600000000 ] - [ -0.0011979800000000, -0.0008546100000000, -0.0025566600000000 ] - [ -0.0004251400000000, 0.0032185800000000, 0.0009965800000000 ] - [ 0.0035370300000000, 0.0060119400000000, 0.0132266800000000 ] - [ 0.0009643800000000, -0.0021030700000000, -0.0015936900000000 ] - [ 0.0007934700000000, 0.0004061800000000, -0.0045097800000000 ] - [ 0.0001940600000000, 0.0015868200000000, 0.0009406000000000 ] - [ 0.0001357500000000, 0.0009127600000000, 0.0001904200000000 ] - [ -0.0002300600000000, 0.0001510500000000, -0.0013509000000000 ] - [ -0.0004279400000000, 0.0013121000000000, -0.0004904300000000 ] - [ 0.0035370300000000, -0.0060119400000000, 0.0132266800000000 ] - [ -0.0004251400000000, -0.0032185800000000, 0.0009965800000000 ] - [ 0.0007934700000000, -0.0004061800000000, -0.0045097800000000 ] - [ 0.0009643800000000, 0.0021030700000000, -0.0015936900000000 ] - [ -0.0150908900000000, 0.0000000000000000, 0.0196763800000000 ] - [ 0.0004490800000000, 0.0000000000000000, 0.0020423200000000 ] - [ -0.0013303200000000, 0.0000000000000000, -0.0036150400000000 ] - [ -0.0002000400000000, 0.0000000000000000, 0.0001774500000000 ] - [ 0.0024406500000000, 0.0011193000000000, 0.0024953800000000 ] - [ 0.0024406500000000, -0.0011193000000000, 0.0024953800000000 ] - [ -0.0018218800000000, -0.0007649600000000, -0.0009365500000000 ] - [ -0.0018218800000000, 0.0007649600000000, -0.0009365500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003562800000000, -0.0007249300000000, 0.0001040000000000 ] - [ 0.0051688600000000, 0.0060659700000000, -0.0055782100000000 ] - [ -0.0007309400000000, 0.0008435500000000, -0.0007333400000000 ] - [ -0.0073596900000000, -0.0024426800000000, -0.0045177300000000 ] - [ -0.0000246700000000, -0.0000528200000000, 0.0014473500000000 ] - [ -0.0006369200000000, -0.0011912000000000, 0.0091244800000000 ] - [ 0.0001494900000000, -0.0003324600000000, -0.0012228900000000 ] - [ 0.0003073700000000, -0.0001289700000000, -0.0035191800000000 ] - [ 0.0051688600000000, -0.0060659700000000, -0.0055782100000000 ] - [ 0.0003562800000000, 0.0007249300000000, 0.0001040000000000 ] - [ -0.0073596900000000, 0.0024426800000000, -0.0045177300000000 ] - [ -0.0007309400000000, -0.0008435500000000, -0.0007333400000000 ] - [ -0.0006369200000000, 0.0011912000000000, 0.0091244800000000 ] - [ -0.0000246700000000, 0.0000528200000000, 0.0014473500000000 ] - [ 0.0003073700000000, 0.0001289700000000, -0.0035191800000000 ] - [ 0.0001494900000000, 0.0003324600000000, -0.0012228900000000 ] - [ 0.0019240800000000, 0.0000000000000000, 0.0980097000000000 ] - [ 0.0014260300000000, 0.0000000000000000, 0.0035664900000000 ] - [ 0.0000101800000000, 0.0000000000000000, -0.0108937000000000 ] - [ -0.0004094500000000, 0.0000000000000000, -0.0014350500000000 ] - [ 0.0018776700000000, 0.0000000000000000, -0.0001408600000000 ] - [ 0.0001151700000000, 0.0000000000000000, -0.0007599800000000 ] - [ -0.0004733200000000, 0.0000000000000000, -0.0027852100000000 ] - [ -0.0000527300000000, 0.0000000000000000, -0.0004963900000000 ] - [ 0.0013464300000000, -0.0114624800000000, -0.0045863700000000 ] - [ 0.0013464300000000, 0.0114624800000000, -0.0045863700000000 ] - [ 0.0033069000000000, 0.0093901800000000, -0.0046061700000000 ] - [ 0.0033069000000000, -0.0093901800000000, -0.0046061700000000 ] - [ -0.0009334300000000, -0.0013922200000000, 0.0020789500000000 ] - [ -0.0009334300000000, 0.0013922200000000, 0.0020789500000000 ] - [ -0.0000832100000000, 0.0000129000000000, -0.0023023300000000 ] - [ -0.0000832100000000, -0.0000129000000000, -0.0023023300000000 ] - [ 0.0101462800000000, 0.0000000000000000, 0.0088948100000000 ] - [ -0.0007445100000000, 0.0000000000000000, 0.0007501900000000 ] - [ -0.0021777000000000, 0.0000000000000000, -0.0032737200000000 ] - [ -0.0006087200000000, 0.0000000000000000, -0.0008460900000000 ] - [ -0.0042326000000000, 0.0068297800000000, 0.0087489300000000 ] - [ -0.0042326000000000, -0.0068297800000000, 0.0087489300000000 ] - [ 0.0012059800000000, -0.0011730400000000, -0.0029599800000000 ] - [ 0.0012059800000000, 0.0011730400000000, -0.0029599800000000 ] - [ 0.0017997700000000, 0.0004647800000000, -0.0004990800000000 ] - [ 0.0017997700000000, -0.0004647800000000, -0.0004990800000000 ] - [ -0.0006827600000000, -0.0009797200000000, -0.0003475600000000 ] - [ -0.0006827600000000, 0.0009797200000000, -0.0003475600000000 ] - [ -0.0216302800000000, 0.0000000000000000, -0.0154430300000000 ] - [ -0.0010866700000000, 0.0000000000000000, -0.0002336900000000 ] - [ 0.0078292900000000, 0.0000000000000000, -0.0131535200000000 ] - [ 0.0002692200000000, 0.0000000000000000, 0.0003910100000000 ] - [ -0.0034969100000000, -0.0018396300000000, -0.0010979600000000 ] - [ 0.0001113400000000, 0.0009297900000000, -0.0006407000000000 ] - [ 0.0009704800000000, 0.0010705900000000, 0.0011192900000000 ] - [ 0.0002543900000000, 0.0008609000000000, 0.0002887800000000 ] - [ -0.0034969100000000, 0.0018396300000000, -0.0010979600000000 ] - [ 0.0001113400000000, -0.0009297900000000, -0.0006407000000000 ] - [ 0.0009704800000000, -0.0010705900000000, 0.0011192900000000 ] - [ 0.0002543900000000, -0.0008609000000000, 0.0002887800000000 ] - [ 0.0036997000000000, -0.0017891100000000, -0.0019708600000000 ] - [ 0.0036997000000000, 0.0017891100000000, -0.0019708600000000 ] - [ -0.0008364600000000, 0.0011765500000000, 0.0006690800000000 ] - [ -0.0008364600000000, -0.0011765500000000, 0.0006690800000000 ] - [ 0.0015765600000000, 0.0000000000000000, -0.0080818100000000 ] - [ -0.0001085500000000, 0.0000000000000000, -0.0005829600000000 ] - [ 0.0014146500000000, 0.0000000000000000, 0.0069703700000000 ] - [ 0.0002498100000000, 0.0000000000000000, 0.0006377900000000 ] - [ -0.0034955500000000, -0.0012930800000000, -0.0105860500000000 ] - [ 0.0002890100000000, -0.0026872700000000, -0.0013384300000000 ] - [ -0.0010316100000000, -0.0019550200000000, 0.0059451400000000 ] - [ -0.0004660300000000, 0.0009144500000000, 0.0015743500000000 ] - [ 0.0060658900000000, 0.0000000000000000, -0.0032336100000000 ] - [ 0.0004019300000000, 0.0000000000000000, -0.0012057400000000 ] - [ -0.0025564300000000, 0.0000000000000000, 0.0021541400000000 ] - [ -0.0002185800000000, 0.0000000000000000, -0.0004352900000000 ] - [ -0.0004377400000000, -0.0009483100000000, -0.0006610800000000 ] - [ -0.0004579000000000, -0.0002622600000000, -0.0013593500000000 ] - [ 0.0002682600000000, -0.0003816900000000, 0.0001534900000000 ] - [ 0.0000384400000000, -0.0015536900000000, 0.0009578900000000 ] - [ 0.0005650300000000, 0.0005797000000000, -0.0009822500000000 ] - [ 0.0005650300000000, -0.0005797000000000, -0.0009822500000000 ] - [ -0.0007132600000000, -0.0001866100000000, 0.0007773800000000 ] - [ -0.0007132600000000, 0.0001866100000000, 0.0007773800000000 ] - [ -0.0034955500000000, 0.0012930800000000, -0.0105860500000000 ] - [ 0.0002890100000000, 0.0026872700000000, -0.0013384300000000 ] - [ -0.0010316100000000, 0.0019550200000000, 0.0059451400000000 ] - [ -0.0004660300000000, -0.0009144500000000, 0.0015743500000000 ] - [ 0.0029285600000000, 0.0000000000000000, -0.0053201700000000 ] - [ 0.0006427300000000, 0.0000000000000000, -0.0004002800000000 ] - [ -0.0004553900000000, 0.0000000000000000, 0.0034044100000000 ] - [ 0.0001267400000000, 0.0000000000000000, 0.0003817300000000 ] - [ -0.0014493100000000, 0.0027871200000000, -0.0045756700000000 ] - [ -0.0014493100000000, -0.0027871200000000, -0.0045756700000000 ] - [ 0.0006836700000000, -0.0008264100000000, 0.0031180000000000 ] - [ 0.0006836700000000, 0.0008264100000000, 0.0031180000000000 ] - [ 0.0003551800000000, -0.0047101700000000, -0.0007157600000000 ] - [ -0.0033993200000000, -0.0070403700000000, -0.0127821800000000 ] - [ -0.0010098000000000, 0.0006600300000000, 0.0018268300000000 ] - [ -0.0008350700000000, -0.0018830700000000, 0.0047591700000000 ] - [ -0.0004579000000000, 0.0002622600000000, -0.0013593500000000 ] - [ -0.0004377400000000, 0.0009483100000000, -0.0006610800000000 ] - [ 0.0000384400000000, 0.0015536900000000, 0.0009578900000000 ] - [ 0.0002682600000000, 0.0003816900000000, 0.0001534900000000 ] - [ -0.0033993200000000, 0.0070403700000000, -0.0127821800000000 ] - [ 0.0003551800000000, 0.0047101700000000, -0.0007157600000000 ] - [ -0.0008350700000000, 0.0018830700000000, 0.0047591700000000 ] - [ -0.0010098000000000, -0.0006600300000000, 0.0018268300000000 ] - [ 0.0157423500000000, 0.0000000000000000, -0.0181571700000000 ] - [ 0.0004224500000000, 0.0000000000000000, 0.0000537100000000 ] - [ 0.0019920900000000, 0.0000000000000000, 0.0056467000000000 ] - [ 0.0001856200000000, 0.0000000000000000, 0.0016406000000000 ] - [ -0.0025176900000000, -0.0011008600000000, -0.0007127800000000 ] - [ -0.0025176900000000, 0.0011008600000000, -0.0007127800000000 ] - [ 0.0015418000000000, 0.0007573600000000, 0.0027911000000000 ] - [ 0.0015418000000000, -0.0007573600000000, 0.0027911000000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0014647600000000, 0.0004698300000000, -0.0001787000000000 ] - [ -0.0091557500000000, -0.0112662000000000, 0.0101602300000000 ] - [ -0.0007873500000000, 0.0002968800000000, 0.0000144800000000 ] - [ -0.0022321100000000, -0.0008512600000000, -0.0031809500000000 ] - [ 0.0010471600000000, -0.0002999000000000, -0.0000041900000000 ] - [ 0.0035835800000000, -0.0001436400000000, 0.0002840800000000 ] - [ 0.0006410200000000, -0.0001571500000000, -0.0000656700000000 ] - [ 0.0013113000000000, -0.0003430600000000, -0.0004209000000000 ] - [ -0.0091557500000000, 0.0112662000000000, 0.0101602300000000 ] - [ -0.0014647600000000, -0.0004698300000000, -0.0001787000000000 ] - [ -0.0022321100000000, 0.0008512600000000, -0.0031809500000000 ] - [ -0.0007873500000000, -0.0002968800000000, 0.0000144800000000 ] - [ 0.0035835800000000, 0.0001436400000000, 0.0002840800000000 ] - [ 0.0010471600000000, 0.0002999000000000, -0.0000041900000000 ] - [ 0.0013113000000000, 0.0003430600000000, -0.0004209000000000 ] - [ 0.0006410200000000, 0.0001571500000000, -0.0000656700000000 ] - [ 0.0277979400000000, 0.0000000000000000, -0.0099952400000000 ] - [ 0.0005986000000000, 0.0000000000000000, 0.0009236400000000 ] - [ 0.0009363400000000, 0.0000000000000000, 0.0023737800000000 ] - [ 0.0003949000000000, 0.0000000000000000, 0.0007811200000000 ] - [ 0.0019939900000000, 0.0000000000000000, 0.0077226100000000 ] - [ -0.0001925300000000, 0.0000000000000000, 0.0000928000000000 ] - [ 0.0147681800000000, 0.0000000000000000, -0.0217950700000000 ] - [ 0.0004719500000000, 0.0000000000000000, -0.0012628200000000 ] - [ 0.0018411600000000, 0.0024112800000000, 0.0019757800000000 ] - [ 0.0018411600000000, -0.0024112800000000, 0.0019757800000000 ] - [ 0.0018086100000000, 0.0018413500000000, -0.0005001600000000 ] - [ 0.0018086100000000, -0.0018413500000000, -0.0005001600000000 ] - [ 0.0011994100000000, -0.0110739600000000, 0.0040353300000000 ] - [ 0.0011994100000000, 0.0110739600000000, 0.0040353300000000 ] - [ -0.0016869100000000, -0.0006056700000000, -0.0013782500000000 ] - [ -0.0016869100000000, 0.0006056700000000, -0.0013782500000000 ] - [ -0.1754954400000000, 0.0000000000000000, -0.0023969500000000 ] - [ -0.0020191500000000, 0.0000000000000000, 0.0003936200000000 ] - [ -0.0012296100000000, 0.0000000000000000, -0.0002516200000000 ] - [ -0.0010601000000000, 0.0000000000000000, -0.0000850400000000 ] - [ -0.0017782900000000, 0.0048537500000000, -0.0007537500000000 ] - [ -0.0017782900000000, -0.0048537500000000, -0.0007537500000000 ] - [ -0.0004285800000000, 0.0008382500000000, 0.0004569500000000 ] - [ -0.0004285800000000, -0.0008382500000000, 0.0004569500000000 ] - [ 0.0022408400000000, -0.0010385800000000, 0.0006152400000000 ] - [ 0.0022408400000000, 0.0010385800000000, 0.0006152400000000 ] - [ 0.0022365200000000, -0.0010803100000000, -0.0007598200000000 ] - [ 0.0022365200000000, 0.0010803100000000, -0.0007598200000000 ] - [ 0.0044883400000000, 0.0000000000000000, 0.0008590600000000 ] - [ 0.0003500000000000, 0.0000000000000000, 0.0002263900000000 ] - [ 0.0007457600000000, 0.0000000000000000, -0.0011374900000000 ] - [ 0.0002831500000000, 0.0000000000000000, 0.0003594000000000 ] - [ 0.0317531300000000, 0.0245809100000000, -0.0150671500000000 ] - [ 0.0011625500000000, 0.0024284300000000, 0.0005716800000000 ] - [ 0.0010401300000000, 0.0008539500000000, -0.0002137400000000 ] - [ 0.0005728800000000, 0.0008460500000000, -0.0003070600000000 ] - [ 0.0317531300000000, -0.0245809100000000, -0.0150671500000000 ] - [ 0.0011625500000000, -0.0024284300000000, 0.0005716800000000 ] - [ 0.0010401300000000, -0.0008539500000000, -0.0002137400000000 ] - [ 0.0005728800000000, -0.0008460500000000, -0.0003070600000000 ] - [ 0.0038604100000000, -0.0004888500000000, -0.0017883000000000 ] - [ 0.0038604100000000, 0.0004888500000000, -0.0017883000000000 ] - [ 0.0019292300000000, -0.0011353600000000, -0.0015562300000000 ] - [ 0.0019292300000000, 0.0011353600000000, -0.0015562300000000 ] - [ -0.0042974700000000, 0.0000000000000000, 0.0016337200000000 ] - [ -0.0004069400000000, 0.0000000000000000, -0.0000842800000000 ] - [ -0.0012856400000000, 0.0000000000000000, -0.0002384000000000 ] - [ -0.0002238700000000, 0.0000000000000000, -0.0000106700000000 ] - [ -0.0042434300000000, -0.0025908400000000, -0.0017314400000000 ] - [ -0.0006833100000000, -0.0003394100000000, 0.0003536600000000 ] - [ -0.0007211500000000, -0.0008694900000000, 0.0006301500000000 ] - [ -0.0004751100000000, -0.0002619400000000, 0.0004257200000000 ] - [ -0.0059482800000000, 0.0000000000000000, -0.0009815100000000 ] - [ -0.0006507700000000, 0.0000000000000000, -0.0007949700000000 ] - [ -0.0010817500000000, 0.0000000000000000, -0.0003923300000000 ] - [ -0.0005237200000000, 0.0000000000000000, -0.0010009900000000 ] - [ -0.0011718700000000, 0.0004946700000000, -0.0012565500000000 ] - [ -0.0025710400000000, -0.0019129200000000, -0.0027075000000000 ] - [ -0.0002541400000000, -0.0003479500000000, 0.0001699500000000 ] - [ -0.0014972400000000, -0.0032122800000000, 0.0018423400000000 ] - [ -0.0021994300000000, 0.0005565300000000, 0.0003422900000000 ] - [ -0.0021994300000000, -0.0005565300000000, 0.0003422900000000 ] - [ -0.0007360700000000, 0.0001939800000000, -0.0005581200000000 ] - [ -0.0007360700000000, -0.0001939800000000, -0.0005581200000000 ] - [ -0.0042434300000000, 0.0025908400000000, -0.0017314400000000 ] - [ -0.0006833100000000, 0.0003394100000000, 0.0003536600000000 ] - [ -0.0007211500000000, 0.0008694900000000, 0.0006301500000000 ] - [ -0.0004751100000000, 0.0002619400000000, 0.0004257200000000 ] - [ 0.0161801200000000, 0.0000000000000000, 0.0010689600000000 ] - [ 0.0009425800000000, 0.0000000000000000, -0.0003726500000000 ] - [ 0.0055756200000000, 0.0000000000000000, 0.0001082300000000 ] - [ 0.0009155600000000, 0.0000000000000000, 0.0001080300000000 ] - [ 0.0007052500000000, -0.0031480600000000, -0.0005480400000000 ] - [ 0.0007052500000000, 0.0031480600000000, -0.0005480400000000 ] - [ 0.0003739400000000, -0.0003034300000000, 0.0000198000000000 ] - [ 0.0003739400000000, 0.0003034300000000, 0.0000198000000000 ] - [ 0.0001207000000000, -0.0021044100000000, 0.0005343400000000 ] - [ -0.0010619000000000, 0.0048947100000000, 0.0039601500000000 ] - [ 0.0001585100000000, -0.0014167800000000, 0.0000000800000000 ] - [ 0.0000070600000000, 0.0005107100000000, -0.0011837500000000 ] - [ -0.0025710400000000, 0.0019129200000000, -0.0027075000000000 ] - [ -0.0011718700000000, -0.0004946700000000, -0.0012565500000000 ] - [ -0.0014972400000000, 0.0032122800000000, 0.0018423400000000 ] - [ -0.0002541400000000, 0.0003479500000000, 0.0001699500000000 ] - [ -0.0010619000000000, -0.0048947100000000, 0.0039601500000000 ] - [ 0.0001207000000000, 0.0021044100000000, 0.0005343400000000 ] - [ 0.0000070600000000, -0.0005107100000000, -0.0011837500000000 ] - [ 0.0001585100000000, 0.0014167800000000, 0.0000000800000000 ] - [ 0.0736379800000000, 0.0000000000000000, 0.0343758300000000 ] - [ 0.0012213700000000, 0.0000000000000000, 0.0009443000000000 ] - [ 0.0015117800000000, 0.0000000000000000, 0.0007385500000000 ] - [ 0.0006395400000000, 0.0000000000000000, 0.0008861000000000 ] - [ -0.0021599200000000, -0.0000020100000000, 0.0006644200000000 ] - [ -0.0021599200000000, 0.0000020100000000, 0.0006644200000000 ] - [ -0.0018042300000000, -0.0000078000000000, 0.0007055500000000 ] - [ -0.0018042300000000, 0.0000078000000000, 0.0007055500000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0014812200000000, -0.0004761500000000, 0.0001734200000000 ] - [ 0.0092128600000000, 0.0112435800000000, -0.0101476700000000 ] - [ 0.0007940300000000, -0.0002965100000000, -0.0000147900000000 ] - [ 0.0022460100000000, 0.0008456900000000, 0.0031793000000000 ] - [ -0.0010483700000000, 0.0002997200000000, 0.0000079900000000 ] - [ -0.0035794600000000, 0.0001716500000000, -0.0002822300000000 ] - [ -0.0006324300000000, 0.0001511800000000, 0.0000681800000000 ] - [ -0.0013036600000000, 0.0003649400000000, 0.0004330200000000 ] - [ 0.0092128600000000, -0.0112435800000000, -0.0101476700000000 ] - [ 0.0014812200000000, 0.0004761500000000, 0.0001734200000000 ] - [ 0.0022460100000000, -0.0008456900000000, 0.0031793000000000 ] - [ 0.0007940300000000, 0.0002965100000000, -0.0000147900000000 ] - [ -0.0035794600000000, -0.0001716500000000, -0.0002822300000000 ] - [ -0.0010483700000000, -0.0002997200000000, 0.0000079900000000 ] - [ -0.0013036600000000, -0.0003649400000000, 0.0004330200000000 ] - [ -0.0006324300000000, -0.0001511800000000, 0.0000681800000000 ] - [ -0.0274600000000000, 0.0000000000000000, 0.0112264600000000 ] - [ -0.0001130700000000, 0.0000000000000000, 0.0003100400000000 ] - [ -0.0004421500000000, 0.0000000000000000, -0.0011525300000000 ] - [ -0.0000038300000000, 0.0000000000000000, 0.0003895700000000 ] - [ -0.0015073900000000, 0.0000000000000000, -0.0089231500000000 ] - [ 0.0007202200000000, 0.0000000000000000, -0.0013245500000000 ] - [ -0.0142572600000000, 0.0000000000000000, 0.0203534800000000 ] - [ 0.0000094800000000, 0.0000000000000000, 0.0000201300000000 ] - [ -0.0023445400000000, -0.0023683800000000, -0.0007116600000000 ] - [ -0.0023445400000000, 0.0023683800000000, -0.0007116600000000 ] - [ -0.0023155900000000, -0.0018512000000000, 0.0017329400000000 ] - [ -0.0023155900000000, 0.0018512000000000, 0.0017329400000000 ] - [ -0.0017335300000000, 0.0110875600000000, -0.0053311300000000 ] - [ -0.0017335300000000, -0.0110875600000000, -0.0053311300000000 ] - [ 0.0012026600000000, 0.0006047600000000, 0.0001305400000000 ] - [ 0.0012026600000000, -0.0006047600000000, 0.0001305400000000 ] - [ 0.1788494300000000, 0.0000000000000000, 0.0070387600000000 ] - [ 0.0009496100000000, 0.0000000000000000, -0.0007022500000000 ] - [ 0.0001332700000000, 0.0000000000000000, -0.0000532800000000 ] - [ 0.0000121800000000, 0.0000000000000000, -0.0001986900000000 ] - [ 0.0028575000000000, -0.0048651200000000, 0.0010659500000000 ] - [ 0.0028575000000000, 0.0048651200000000, 0.0010659500000000 ] - [ 0.0014876700000000, -0.0008244100000000, -0.0001554200000000 ] - [ 0.0014876700000000, 0.0008244100000000, -0.0001554200000000 ] - [ -0.0011765800000000, 0.0010287600000000, -0.0009027200000000 ] - [ -0.0011765800000000, -0.0010287600000000, -0.0009027200000000 ] - [ -0.0011857200000000, 0.0010789900000000, 0.0004560000000000 ] - [ -0.0011857200000000, -0.0010789900000000, 0.0004560000000000 ] - [ -0.0055231400000000, 0.0000000000000000, -0.0005430100000000 ] - [ -0.0014012400000000, 0.0000000000000000, 0.0000669300000000 ] - [ -0.0017787800000000, 0.0000000000000000, 0.0014677900000000 ] - [ -0.0013659200000000, 0.0000000000000000, -0.0000317300000000 ] - [ -0.0313703000000000, -0.0221301700000000, 0.0141571800000000 ] - [ -0.0008996000000000, -0.0007842900000000, -0.0010119100000000 ] - [ -0.0008062600000000, 0.0007398400000000, -0.0001838800000000 ] - [ -0.0003039100000000, 0.0008514800000000, -0.0001520100000000 ] - [ -0.0313703000000000, 0.0221301700000000, 0.0141571800000000 ] - [ -0.0008996000000000, 0.0007842900000000, -0.0010119100000000 ] - [ -0.0008062600000000, -0.0007398400000000, -0.0001838800000000 ] - [ -0.0003039100000000, -0.0008514800000000, -0.0001520100000000 ] - [ -0.0037955500000000, 0.0004704200000000, 0.0001143300000000 ] - [ -0.0037955500000000, -0.0004704200000000, 0.0001143300000000 ] - [ -0.0019173700000000, 0.0011337900000000, -0.0001572800000000 ] - [ -0.0019173700000000, -0.0011337900000000, -0.0001572800000000 ] - [ 0.0049643600000000, 0.0000000000000000, -0.0017267700000000 ] - [ 0.0010817800000000, 0.0000000000000000, 0.0000550900000000 ] - [ 0.0019318600000000, 0.0000000000000000, 0.0001113500000000 ] - [ 0.0008862600000000, 0.0000000000000000, -0.0001865800000000 ] - [ 0.0044948700000000, 0.0009358800000000, 0.0021945600000000 ] - [ 0.0009665400000000, -0.0013622900000000, 0.0001022800000000 ] - [ 0.0009455700000000, -0.0007461500000000, -0.0002220600000000 ] - [ 0.0006979200000000, -0.0013521900000000, -0.0000344700000000 ] - [ 0.0058972600000000, 0.0000000000000000, -0.0007155800000000 ] - [ 0.0005427400000000, 0.0000000000000000, -0.0008876700000000 ] - [ 0.0010550000000000, 0.0000000000000000, -0.0013278500000000 ] - [ 0.0005687800000000, 0.0000000000000000, -0.0007257700000000 ] - [ 0.0009071200000000, -0.0021644200000000, 0.0008143600000000 ] - [ 0.0022964500000000, 0.0002092500000000, 0.0022471800000000 ] - [ 0.0000220500000000, -0.0012764300000000, -0.0005823700000000 ] - [ 0.0012742300000000, 0.0015822800000000, -0.0022672300000000 ] - [ 0.0015614800000000, -0.0005509500000000, -0.0002880200000000 ] - [ 0.0015614800000000, 0.0005509500000000, -0.0002880200000000 ] - [ 0.0000786200000000, -0.0001897800000000, 0.0007222900000000 ] - [ 0.0000786200000000, 0.0001897800000000, 0.0007222900000000 ] - [ 0.0044948700000000, -0.0009358800000000, 0.0021945600000000 ] - [ 0.0009665400000000, 0.0013622900000000, 0.0001022800000000 ] - [ 0.0009455700000000, 0.0007461500000000, -0.0002220600000000 ] - [ 0.0006979200000000, 0.0013521900000000, -0.0000344700000000 ] - [ -0.0154825300000000, 0.0000000000000000, -0.0019237600000000 ] - [ -0.0002754900000000, 0.0000000000000000, 0.0004902100000000 ] - [ -0.0049089200000000, 0.0000000000000000, -0.0001130200000000 ] - [ -0.0002711700000000, 0.0000000000000000, 0.0000827400000000 ] - [ -0.0013644900000000, 0.0031450500000000, 0.0003599400000000 ] - [ -0.0013644900000000, -0.0031450500000000, 0.0003599400000000 ] - [ -0.0010323200000000, 0.0002904700000000, -0.0001279300000000 ] - [ -0.0010323200000000, -0.0002904700000000, -0.0001279300000000 ] - [ -0.0003960900000000, 0.0003969500000000, -0.0000689200000000 ] - [ 0.0008057400000000, -0.0066242400000000, -0.0035167100000000 ] - [ -0.0003980400000000, -0.0002406100000000, 0.0004352300000000 ] - [ -0.0002601900000000, -0.0021675000000000, 0.0016097900000000 ] - [ 0.0022964500000000, -0.0002092500000000, 0.0022471800000000 ] - [ 0.0009071200000000, 0.0021644200000000, 0.0008143600000000 ] - [ 0.0012742300000000, -0.0015822800000000, -0.0022672300000000 ] - [ 0.0000220500000000, 0.0012764300000000, -0.0005823700000000 ] - [ 0.0008057400000000, 0.0066242400000000, -0.0035167100000000 ] - [ -0.0003960900000000, -0.0003969500000000, -0.0000689200000000 ] - [ -0.0002601900000000, 0.0021675000000000, 0.0016097900000000 ] - [ -0.0003980400000000, 0.0002406100000000, 0.0004352300000000 ] - [ -0.0783195300000000, 0.0000000000000000, -0.0354731500000000 ] - [ -0.0012373200000000, 0.0000000000000000, 0.0007536000000000 ] - [ -0.0014083300000000, 0.0000000000000000, 0.0010152200000000 ] - [ -0.0006763800000000, 0.0000000000000000, 0.0008172500000000 ] - [ 0.0021961300000000, 0.0000072700000000, 0.0010310100000000 ] - [ 0.0021961300000000, -0.0000072700000000, 0.0010310100000000 ] - [ 0.0017504300000000, 0.0000064800000000, 0.0010282600000000 ] - [ 0.0017504300000000, -0.0000064800000000, 0.0010282600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004114500000000, 0.0022687400000000, 0.0008047000000000 ] - [ -0.0103141600000000, 0.0026309800000000, -0.0148323200000000 ] - [ 0.0002814300000000, 0.0021465600000000, -0.0013337600000000 ] - [ -0.0009923700000000, -0.0014959600000000, 0.0052659900000000 ] - [ -0.0008157200000000, 0.0015014800000000, 0.0000098500000000 ] - [ 0.0019573700000000, -0.0014465700000000, 0.0000360200000000 ] - [ -0.0002343200000000, 0.0008571500000000, 0.0001040800000000 ] - [ 0.0003867700000000, -0.0008801600000000, -0.0002032000000000 ] - [ 0.0102771900000000, 0.0026600600000000, 0.0147234500000000 ] - [ -0.0004071000000000, 0.0022710900000000, -0.0008086600000000 ] - [ 0.0009849500000000, -0.0014655000000000, -0.0052452600000000 ] - [ -0.0002855900000000, 0.0021526300000000, 0.0013464300000000 ] - [ -0.0019544500000000, -0.0014402900000000, -0.0000364400000000 ] - [ 0.0008167600000000, 0.0014993800000000, -0.0000105500000000 ] - [ -0.0003896000000000, -0.0008782000000000, 0.0002038000000000 ] - [ 0.0002327200000000, 0.0008546400000000, -0.0001009100000000 ] - [ 0.0002300700000000, -0.0047861600000000, 0.0006703800000000 ] - [ 0.0001899500000000, 0.0028413200000000, 0.0006790100000000 ] - [ 0.0001960000000000, -0.0022923600000000, 0.0006777200000000 ] - [ 0.0001923300000000, 0.0017986200000000, 0.0006759200000000 ] - [ 0.0001803000000000, -0.0060277300000000, -0.0006897200000000 ] - [ 0.0001958100000000, 0.0034740700000000, -0.0006789300000000 ] - [ 0.0001529200000000, -0.0243328500000000, -0.0006377000000000 ] - [ 0.0001995500000000, 0.0035168800000000, -0.0006859800000000 ] - [ 0.0011104700000000, 0.0000293300000000, 0.0011411400000000 ] - [ -0.0015045000000000, 0.0000220900000000, 0.0002100600000000 ] - [ 0.0004678900000000, 0.0003679400000000, -0.0002947500000000 ] - [ -0.0008579600000000, 0.0003648500000000, 0.0016587200000000 ] - [ -0.0092208600000000, 0.0192609000000000, -0.0074983700000000 ] - [ 0.0089203100000000, 0.0193446800000000, 0.0061085200000000 ] - [ -0.0004504200000000, 0.0003919300000000, 0.0004853500000000 ] - [ 0.0000622400000000, 0.0003800700000000, -0.0018398000000000 ] - [ -0.0025659000000000, -0.1622247300000000, 0.0022482100000000 ] - [ -0.0004951200000000, 0.0039145400000000, -0.0001309400000000 ] - [ -0.0004940600000000, -0.0008964200000000, -0.0001278900000000 ] - [ -0.0004938200000000, 0.0012859700000000, -0.0001272600000000 ] - [ 0.0053364000000000, 0.0027584900000000, -0.0008150500000000 ] - [ -0.0043933700000000, 0.0027657700000000, 0.0010782000000000 ] - [ 0.0013322200000000, 0.0002566300000000, 0.0004797600000000 ] - [ -0.0003413600000000, 0.0002521900000000, -0.0002209300000000 ] - [ -0.0005846800000000, 0.0008712600000000, -0.0012086000000000 ] - [ 0.0015778400000000, 0.0008695000000000, 0.0009541600000000 ] - [ -0.0005411800000000, 0.0008748000000000, 0.0020019900000000 ] - [ 0.0015223100000000, 0.0008656100000000, -0.0022581400000000 ] - [ -0.0004945500000000, -0.0010357400000000, 0.0001297300000000 ] - [ -0.0004957100000000, 0.0012276800000000, 0.0001284200000000 ] - [ -0.0004961500000000, -0.0012204800000000, 0.0001269700000000 ] - [ -0.0004948800000000, 0.0010789800000000, 0.0001293000000000 ] - [ 0.0221060900000000, 0.0613142200000000, -0.0257630000000000 ] - [ -0.0007507800000000, -0.0043081700000000, -0.0017195400000000 ] - [ 0.0002118800000000, 0.0023504800000000, 0.0000217700000000 ] - [ 0.0001394400000000, -0.0004911000000000, -0.0001143200000000 ] - [ -0.0201235700000000, 0.0571594200000000, 0.0234123100000000 ] - [ 0.0008906500000000, -0.0059136100000000, 0.0012961100000000 ] - [ -0.0000678600000000, 0.0007390300000000, -0.0004503200000000 ] - [ 0.0000010300000000, -0.0020911600000000, -0.0003205900000000 ] - [ -0.0031613800000000, -0.0036515100000000, 0.0026973100000000 ] - [ 0.0029423700000000, -0.0036881000000000, -0.0044506300000000 ] - [ -0.0005324200000000, -0.0009501300000000, -0.0026257400000000 ] - [ 0.0002990700000000, -0.0009460000000000, 0.0008915900000000 ] - [ 0.0002614800000000, 0.0012494400000000, 0.0000121100000000 ] - [ 0.0002668700000000, -0.0010449600000000, 0.0000086400000000 ] - [ 0.0002654100000000, 0.0007743100000000, 0.0000072200000000 ] - [ 0.0002654300000000, -0.0006993800000000, 0.0000106500000000 ] - [ 0.0001914800000000, 0.0005417200000000, 0.0001965600000000 ] - [ 0.0001085200000000, -0.0020468500000000, 0.0001993300000000 ] - [ -0.0000252700000000, 0.0002344400000000, 0.0003761600000000 ] - [ 0.0001782100000000, -0.0018609600000000, 0.0000139200000000 ] - [ 0.0001145700000000, 0.0020859000000000, -0.0008639400000000 ] - [ 0.0001136400000000, -0.0011798500000000, -0.0008661000000000 ] - [ 0.0001150500000000, 0.0010350100000000, -0.0008642700000000 ] - [ 0.0001140700000000, -0.0008318300000000, -0.0008673900000000 ] - [ 0.0014763000000000, -0.0034544500000000, 0.0018886400000000 ] - [ -0.0027077600000000, 0.0002996200000000, -0.0036232700000000 ] - [ -0.0000860700000000, -0.0019401300000000, -0.0004672600000000 ] - [ -0.0010140200000000, 0.0012129600000000, 0.0008997100000000 ] - [ 0.0029034700000000, -0.0011057200000000, -0.0010915400000000 ] - [ -0.0034347700000000, -0.0010995600000000, 0.0010796600000000 ] - [ 0.0000566100000000, -0.0001909900000000, 0.0007169800000000 ] - [ -0.0005865400000000, -0.0001896100000000, -0.0007388200000000 ] - [ -0.0000522500000000, 0.0021563600000000, 0.0002313000000000 ] - [ 0.0000370100000000, -0.0004472400000000, 0.0002325100000000 ] - [ 0.0001722800000000, 0.0018416000000000, 0.0000539000000000 ] - [ -0.0000323600000000, -0.0002589800000000, 0.0004152700000000 ] - [ 0.0002457900000000, 0.0150004100000000, -0.0004785800000000 ] - [ 0.0002638300000000, -0.0019975700000000, -0.0000101400000000 ] - [ 0.0002646400000000, 0.0041807300000000, -0.0000118100000000 ] - [ 0.0002642700000000, -0.0012268200000000, -0.0000090000000000 ] - [ -0.0033140800000000, -0.0018083600000000, -0.0008289800000000 ] - [ 0.0028039000000000, -0.0018150800000000, 0.0008599400000000 ] - [ -0.0005229400000000, 0.0000600700000000, 0.0001358200000000 ] - [ -0.0000069200000000, 0.0000653100000000, -0.0001198100000000 ] - [ -0.0013626300000000, -0.0026252500000000, 0.0004893000000000 ] - [ 0.0023203300000000, 0.0000417900000000, -0.0005403500000000 ] - [ -0.0005568800000000, -0.0018091400000000, -0.0002178000000000 ] - [ 0.0014337500000000, -0.0000254100000000, 0.0013911600000000 ] - [ 0.0025555600000000, 0.0018917200000000, 0.0031835300000000 ] - [ -0.0016241500000000, -0.0018496600000000, -0.0023222400000000 ] - [ 0.0008786400000000, 0.0028142700000000, -0.0013427300000000 ] - [ -0.0000590700000000, -0.0003291000000000, 0.0000351500000000 ] - [ -0.0024564600000000, 0.0016182400000000, 0.0009732700000000 ] - [ 0.0012287200000000, -0.0010240600000000, -0.0000605500000000 ] - [ -0.0015740600000000, 0.0015681600000000, -0.0009614100000000 ] - [ 0.0004138800000000, -0.0002062600000000, 0.0006492200000000 ] - [ 0.0003575400000000, 0.0180435500000000, 0.0009954100000000 ] - [ 0.0001141600000000, -0.0016990300000000, 0.0008655000000000 ] - [ 0.0001120400000000, 0.0011553000000000, 0.0008686200000000 ] - [ 0.0001145100000000, -0.0012502100000000, 0.0008632100000000 ] - [ 0.0006608300000000, -0.0002150100000000, 0.0009060000000000 ] - [ -0.0008874200000000, -0.0002128400000000, 0.0008275400000000 ] - [ 0.0000659700000000, -0.0000934100000000, 0.0002546400000000 ] - [ -0.0002870500000000, -0.0000902400000000, 0.0014774200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002597500000000, 0.0007380200000000, 0.0002858500000000 ] - [ 0.0081151400000000, -0.0135123700000000, 0.0141012300000000 ] - [ 0.0000539800000000, -0.0010327600000000, 0.0002491000000000 ] - [ -0.0071015500000000, 0.0110574200000000, 0.0097111700000000 ] - [ -0.0002748900000000, 0.0000319300000000, -0.0005710200000000 ] - [ 0.0001511100000000, -0.0005649400000000, -0.0020214700000000 ] - [ -0.0000523300000000, 0.0000028700000000, 0.0004939900000000 ] - [ -0.0001007400000000, 0.0005848800000000, 0.0015837500000000 ] - [ 0.0081151400000000, 0.0135123700000000, 0.0141012300000000 ] - [ 0.0002597500000000, -0.0007380200000000, 0.0002858500000000 ] - [ -0.0071015500000000, -0.0110574200000000, 0.0097111700000000 ] - [ 0.0000539800000000, 0.0010327600000000, 0.0002491000000000 ] - [ 0.0001511100000000, 0.0005649400000000, -0.0020214700000000 ] - [ -0.0002748900000000, -0.0000319300000000, -0.0005710200000000 ] - [ -0.0001007400000000, -0.0005848800000000, 0.0015837500000000 ] - [ -0.0000523300000000, -0.0000028700000000, 0.0004939900000000 ] - [ 0.0016096500000000, 0.0000000000000000, -0.0084117400000000 ] - [ 0.0000440200000000, 0.0000000000000000, -0.0002503500000000 ] - [ -0.0009633300000000, 0.0000000000000000, 0.0037946400000000 ] - [ 0.0000821000000000, 0.0000000000000000, 0.0013654600000000 ] - [ 0.0219688000000000, 0.0000000000000000, 0.0126873100000000 ] - [ 0.0004429000000000, 0.0000000000000000, -0.0008985200000000 ] - [ -0.0187072000000000, 0.0000000000000000, 0.0148662000000000 ] - [ -0.0000943300000000, 0.0000000000000000, -0.0002748400000000 ] - [ 0.0003550700000000, 0.0009429500000000, 0.0010116900000000 ] - [ 0.0003550700000000, -0.0009429500000000, 0.0010116900000000 ] - [ -0.0011648600000000, -0.0008072400000000, 0.0008451300000000 ] - [ -0.0011648600000000, 0.0008072400000000, 0.0008451300000000 ] - [ -0.0002255100000000, 0.0017642600000000, -0.0092516100000000 ] - [ -0.0002255100000000, -0.0017642600000000, -0.0092516100000000 ] - [ 0.0003575600000000, -0.0011779800000000, 0.0024465600000000 ] - [ 0.0003575600000000, 0.0011779800000000, 0.0024465600000000 ] - [ -0.0052479700000000, 0.0000000000000000, -0.2880646200000000 ] - [ 0.0000486300000000, 0.0000000000000000, -0.0010944900000000 ] - [ -0.0005954400000000, 0.0000000000000000, 0.0087067800000000 ] - [ -0.0004392900000000, 0.0000000000000000, 0.0005501600000000 ] - [ -0.0003999000000000, -0.0009422500000000, -0.0034112600000000 ] - [ -0.0003999000000000, 0.0009422500000000, -0.0034112600000000 ] - [ 0.0008043900000000, 0.0003487300000000, 0.0023768000000000 ] - [ 0.0008043900000000, -0.0003487300000000, 0.0023768000000000 ] - [ 0.0011135800000000, -0.0021326800000000, 0.0003131300000000 ] - [ 0.0011135800000000, 0.0021326800000000, 0.0003131300000000 ] - [ -0.0002610500000000, 0.0010804800000000, 0.0003147500000000 ] - [ -0.0002610500000000, -0.0010804800000000, 0.0003147500000000 ] - [ -0.0012115200000000, 0.0000000000000000, 0.0010994200000000 ] - [ -0.0005784400000000, 0.0000000000000000, 0.0002802400000000 ] - [ 0.0007887600000000, 0.0000000000000000, -0.0010371600000000 ] - [ -0.0007122700000000, 0.0000000000000000, -0.0000380300000000 ] - [ -0.0147880200000000, -0.0261290000000000, 0.0335169900000000 ] - [ -0.0002713000000000, 0.0000061500000000, -0.0002853900000000 ] - [ -0.0003545600000000, -0.0015224500000000, -0.0065267300000000 ] - [ -0.0000316700000000, 0.0010325900000000, -0.0004611000000000 ] - [ -0.0147880200000000, 0.0261290000000000, 0.0335169900000000 ] - [ -0.0002713000000000, -0.0000061500000000, -0.0002853900000000 ] - [ -0.0003545600000000, 0.0015224500000000, -0.0065267300000000 ] - [ -0.0000316700000000, -0.0010325900000000, -0.0004611000000000 ] - [ -0.0009268700000000, 0.0042588600000000, 0.0020937300000000 ] - [ -0.0009268700000000, -0.0042588600000000, 0.0020937300000000 ] - [ 0.0001862600000000, -0.0013381500000000, -0.0031285600000000 ] - [ 0.0001862600000000, 0.0013381500000000, -0.0031285600000000 ] - [ -0.0013564200000000, 0.0000000000000000, 0.0015871600000000 ] - [ 0.0004291800000000, 0.0000000000000000, 0.0002615600000000 ] - [ 0.0006918200000000, 0.0000000000000000, -0.0011354300000000 ] - [ 0.0003360900000000, 0.0000000000000000, -0.0002217700000000 ] - [ -0.0003611800000000, -0.0014548200000000, 0.0002681200000000 ] - [ 0.0001085200000000, -0.0005226700000000, 0.0004718900000000 ] - [ -0.0000781100000000, -0.0006116300000000, -0.0001339600000000 ] - [ 0.0002556100000000, -0.0011808400000000, -0.0000453400000000 ] - [ 0.0029857400000000, 0.0000000000000000, 0.0005607900000000 ] - [ 0.0002835500000000, 0.0000000000000000, -0.0007529900000000 ] - [ -0.0045246900000000, 0.0000000000000000, -0.0034414900000000 ] - [ 0.0001843200000000, 0.0000000000000000, -0.0009328400000000 ] - [ 0.0008152400000000, -0.0006631300000000, 0.0010185100000000 ] - [ -0.0026726900000000, -0.0055320400000000, 0.0022593700000000 ] - [ -0.0002161500000000, -0.0010588300000000, -0.0008383300000000 ] - [ 0.0008352100000000, 0.0016259600000000, -0.0024414000000000 ] - [ 0.0006761500000000, -0.0006521400000000, 0.0003057500000000 ] - [ 0.0006761500000000, 0.0006521400000000, 0.0003057500000000 ] - [ -0.0004045500000000, 0.0005170500000000, -0.0006572000000000 ] - [ -0.0004045500000000, -0.0005170500000000, -0.0006572000000000 ] - [ -0.0003611800000000, 0.0014548200000000, 0.0002681200000000 ] - [ 0.0001085200000000, 0.0005226700000000, 0.0004718900000000 ] - [ -0.0000781100000000, 0.0006116300000000, -0.0001339600000000 ] - [ 0.0002556100000000, 0.0011808400000000, -0.0000453400000000 ] - [ -0.0025409600000000, 0.0000000000000000, 0.1439603500000000 ] - [ -0.0000576100000000, 0.0000000000000000, 0.0005236800000000 ] - [ 0.0000751200000000, 0.0000000000000000, -0.0089809800000000 ] - [ 0.0002362900000000, 0.0000000000000000, -0.0005189600000000 ] - [ -0.0015084900000000, -0.0019964700000000, 0.0015329300000000 ] - [ -0.0015084900000000, 0.0019964700000000, 0.0015329300000000 ] - [ 0.0010154200000000, 0.0019260300000000, -0.0020696500000000 ] - [ 0.0010154200000000, -0.0019260300000000, -0.0020696500000000 ] - [ 0.0002587800000000, -0.0001321900000000, 0.0007319900000000 ] - [ 0.0035166500000000, -0.0017484800000000, 0.0027311300000000 ] - [ -0.0001150300000000, -0.0010697600000000, -0.0004387200000000 ] - [ -0.0012392900000000, -0.0005203600000000, -0.0017686400000000 ] - [ -0.0026726900000000, 0.0055320400000000, 0.0022593700000000 ] - [ 0.0008152400000000, 0.0006631300000000, 0.0010185100000000 ] - [ 0.0008352100000000, -0.0016259600000000, -0.0024414000000000 ] - [ -0.0002161500000000, 0.0010588300000000, -0.0008383300000000 ] - [ 0.0035166500000000, 0.0017484800000000, 0.0027311300000000 ] - [ 0.0002587800000000, 0.0001321900000000, 0.0007319900000000 ] - [ -0.0012392900000000, 0.0005203600000000, -0.0017686400000000 ] - [ -0.0001150300000000, 0.0010697600000000, -0.0004387200000000 ] - [ 0.0325794100000000, 0.0000000000000000, 0.0368455700000000 ] - [ -0.0002417700000000, 0.0000000000000000, 0.0012162900000000 ] - [ 0.0022057400000000, 0.0000000000000000, -0.0052804400000000 ] - [ 0.0001428600000000, 0.0000000000000000, 0.0003826100000000 ] - [ -0.0003164700000000, 0.0004006600000000, 0.0014139000000000 ] - [ -0.0003164700000000, -0.0004006600000000, 0.0014139000000000 ] - [ 0.0000549200000000, -0.0001308600000000, 0.0002961300000000 ] - [ 0.0000549200000000, 0.0001308600000000, 0.0002961300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002608700000000, -0.0006160600000000, -0.0002958500000000 ] - [ -0.0081695800000000, 0.0138581000000000, -0.0144415300000000 ] - [ -0.0001571800000000, 0.0009760000000000, -0.0001451600000000 ] - [ 0.0070379900000000, -0.0110278600000000, -0.0094006800000000 ] - [ 0.0002379500000000, 0.0001211000000000, 0.0005947800000000 ] - [ -0.0001236800000000, 0.0006498600000000, 0.0021262700000000 ] - [ -0.0000045400000000, 0.0004044500000000, -0.0002530200000000 ] - [ 0.0000176900000000, -0.0003312600000000, -0.0015600800000000 ] - [ -0.0081695800000000, -0.0138581000000000, -0.0144415300000000 ] - [ -0.0002608700000000, 0.0006160600000000, -0.0002958500000000 ] - [ 0.0070379900000000, 0.0110278600000000, -0.0094006800000000 ] - [ -0.0001571800000000, -0.0009760000000000, -0.0001451600000000 ] - [ -0.0001236800000000, -0.0006498600000000, 0.0021262700000000 ] - [ 0.0002379500000000, -0.0001211000000000, 0.0005947800000000 ] - [ 0.0000176900000000, 0.0003312600000000, -0.0015600800000000 ] - [ -0.0000045400000000, -0.0004044500000000, -0.0002530200000000 ] - [ -0.0017457400000000, 0.0000000000000000, 0.0089380000000000 ] - [ -0.0001134500000000, 0.0000000000000000, 0.0007127000000000 ] - [ 0.0009214800000000, 0.0000000000000000, -0.0032150400000000 ] - [ -0.0000884800000000, 0.0000000000000000, -0.0008345500000000 ] - [ -0.0221086400000000, 0.0000000000000000, -0.0132027000000000 ] - [ -0.0008320900000000, 0.0000000000000000, 0.0001079400000000 ] - [ 0.0188382600000000, 0.0000000000000000, -0.0156367300000000 ] - [ 0.0001084000000000, 0.0000000000000000, -0.0004425700000000 ] - [ -0.0003397300000000, -0.0009368000000000, -0.0005421200000000 ] - [ -0.0003397300000000, 0.0009368000000000, -0.0005421200000000 ] - [ 0.0012441000000000, 0.0008112600000000, -0.0003323400000000 ] - [ 0.0012441000000000, -0.0008112600000000, -0.0003323400000000 ] - [ 0.0005112600000000, -0.0017896500000000, 0.0086441800000000 ] - [ 0.0005112600000000, 0.0017896500000000, 0.0086441800000000 ] - [ -0.0002376900000000, 0.0011221900000000, -0.0027962400000000 ] - [ -0.0002376900000000, -0.0011221900000000, -0.0027962400000000 ] - [ 0.0038144800000000, 0.0000000000000000, 0.2791419700000000 ] - [ -0.0012929900000000, 0.0000000000000000, 0.0011147400000000 ] - [ -0.0004026200000000, 0.0000000000000000, -0.0088578700000000 ] - [ -0.0007206200000000, 0.0000000000000000, -0.0008355500000000 ] - [ 0.0017006500000000, 0.0010087800000000, 0.0034972700000000 ] - [ 0.0017006500000000, -0.0010087800000000, 0.0034972700000000 ] - [ 0.0004178300000000, -0.0004085100000000, -0.0023647700000000 ] - [ 0.0004178300000000, 0.0004085100000000, -0.0023647700000000 ] - [ 0.0001488100000000, 0.0020770300000000, -0.0003891500000000 ] - [ 0.0001488100000000, -0.0020770300000000, -0.0003891500000000 ] - [ 0.0014767200000000, -0.0010426500000000, -0.0004692200000000 ] - [ 0.0014767200000000, 0.0010426500000000, -0.0004692200000000 ] - [ 0.0000389100000000, 0.0000000000000000, -0.0008069000000000 ] - [ -0.0006795900000000, 0.0000000000000000, -0.0001778300000000 ] - [ -0.0020436200000000, 0.0000000000000000, 0.0011151700000000 ] - [ -0.0005661800000000, 0.0000000000000000, 0.0002773400000000 ] - [ 0.0157310000000000, 0.0288504800000000, -0.0343769900000000 ] - [ 0.0006138000000000, 0.0017681300000000, -0.0004171100000000 ] - [ 0.0004165100000000, 0.0030248400000000, 0.0059337000000000 ] - [ 0.0004402000000000, 0.0006868600000000, -0.0003194300000000 ] - [ 0.0157310000000000, -0.0288504800000000, -0.0343769900000000 ] - [ 0.0006138000000000, -0.0017681300000000, -0.0004171100000000 ] - [ 0.0004165100000000, -0.0030248400000000, 0.0059337000000000 ] - [ 0.0004402000000000, -0.0006868600000000, -0.0003194300000000 ] - [ 0.0000917000000000, -0.0042944400000000, -0.0041952600000000 ] - [ 0.0000917000000000, 0.0042944400000000, -0.0041952600000000 ] - [ -0.0022401600000000, 0.0014697300000000, 0.0009355800000000 ] - [ -0.0022401600000000, -0.0014697300000000, 0.0009355800000000 ] - [ 0.0017638800000000, 0.0000000000000000, -0.0007982700000000 ] - [ 0.0003027600000000, 0.0000000000000000, -0.0006832300000000 ] - [ -0.0002199900000000, 0.0000000000000000, 0.0009796400000000 ] - [ 0.0002200600000000, 0.0000000000000000, 0.0001075900000000 ] - [ 0.0007253200000000, -0.0002617500000000, 0.0004502300000000 ] - [ 0.0003639100000000, -0.0013198200000000, 0.0004435500000000 ] - [ 0.0002673000000000, -0.0010039400000000, 0.0006703500000000 ] - [ 0.0005193500000000, -0.0009593900000000, 0.0008394500000000 ] - [ -0.0017979100000000, 0.0000000000000000, -0.0025216300000000 ] - [ 0.0006811700000000, 0.0000000000000000, -0.0012385100000000 ] - [ 0.0060580500000000, 0.0000000000000000, 0.0012049500000000 ] - [ -0.0000508200000000, 0.0000000000000000, -0.0011634000000000 ] - [ -0.0010051100000000, -0.0007669800000000, -0.0015586800000000 ] - [ 0.0026615700000000, 0.0042116700000000, -0.0027248500000000 ] - [ 0.0001779600000000, -0.0003796500000000, 0.0004231900000000 ] - [ -0.0008714000000000, -0.0029325700000000, 0.0019299900000000 ] - [ -0.0010285600000000, 0.0006456400000000, -0.0010432000000000 ] - [ -0.0010285600000000, -0.0006456400000000, -0.0010432000000000 ] - [ 0.0001426300000000, -0.0004515100000000, -0.0001947100000000 ] - [ 0.0001426300000000, 0.0004515100000000, -0.0001947100000000 ] - [ 0.0007253200000000, 0.0002617500000000, 0.0004502300000000 ] - [ 0.0003639100000000, 0.0013198200000000, 0.0004435500000000 ] - [ 0.0002673000000000, 0.0010039400000000, 0.0006703500000000 ] - [ 0.0005193500000000, 0.0009593900000000, 0.0008394500000000 ] - [ 0.0031336800000000, 0.0000000000000000, -0.1344885700000000 ] - [ 0.0004450600000000, 0.0000000000000000, -0.0010504600000000 ] - [ 0.0001834300000000, 0.0000000000000000, 0.0082816600000000 ] - [ 0.0001825400000000, 0.0000000000000000, 0.0005813300000000 ] - [ 0.0010739400000000, 0.0019416500000000, -0.0014218800000000 ] - [ 0.0010739400000000, -0.0019416500000000, -0.0014218800000000 ] - [ -0.0013944800000000, -0.0018405000000000, 0.0030601000000000 ] - [ -0.0013944800000000, 0.0018405000000000, 0.0030601000000000 ] - [ -0.0007515200000000, -0.0018269600000000, -0.0001429100000000 ] - [ -0.0041354100000000, -0.0001708300000000, -0.0019680700000000 ] - [ -0.0000734400000000, -0.0004974600000000, 0.0009648100000000 ] - [ 0.0013487300000000, -0.0009038700000000, 0.0021735900000000 ] - [ 0.0026615700000000, -0.0042116700000000, -0.0027248500000000 ] - [ -0.0010051100000000, 0.0007669800000000, -0.0015586800000000 ] - [ -0.0008714000000000, 0.0029325700000000, 0.0019299900000000 ] - [ 0.0001779600000000, 0.0003796500000000, 0.0004231900000000 ] - [ -0.0041354100000000, 0.0001708300000000, -0.0019680700000000 ] - [ -0.0007515200000000, 0.0018269600000000, -0.0001429100000000 ] - [ 0.0013487300000000, 0.0009038700000000, 0.0021735900000000 ] - [ -0.0000734400000000, 0.0004974600000000, 0.0009648100000000 ] - [ -0.0326560400000000, 0.0000000000000000, -0.0349396400000000 ] - [ 0.0017010800000000, 0.0000000000000000, 0.0009569500000000 ] - [ -0.0006844200000000, 0.0000000000000000, 0.0074743800000000 ] - [ 0.0009221300000000, 0.0000000000000000, 0.0017188500000000 ] - [ -0.0013740200000000, -0.0002946900000000, 0.0008384900000000 ] - [ -0.0013740200000000, 0.0002946900000000, 0.0008384900000000 ] - [ -0.0018556400000000, 0.0001757800000000, 0.0019178500000000 ] - [ -0.0018556400000000, -0.0001757800000000, 0.0019178500000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004311800000000, -0.0004208400000000, -0.0000579600000000 ] - [ 0.0094694100000000, 0.0025300900000000, -0.0013808900000000 ] - [ 0.0002665900000000, -0.0002250900000000, -0.0000183700000000 ] - [ 0.0001606000000000, 0.0008078500000000, 0.0014287400000000 ] - [ -0.0002578400000000, -0.0001514100000000, -0.0001230100000000 ] - [ -0.0045050900000000, 0.0000896900000000, -0.0017208900000000 ] - [ -0.0003346000000000, -0.0000078600000000, 0.0000132300000000 ] - [ -0.0015522400000000, 0.0004054600000000, 0.0008814100000000 ] - [ 0.0016739400000000, -0.0037778700000000, -0.0027597100000000 ] - [ 0.0012581000000000, 0.0022318000000000, -0.0001118200000000 ] - [ -0.0003135900000000, -0.0013072600000000, 0.0009673000000000 ] - [ 0.0006421400000000, 0.0006535900000000, 0.0000438800000000 ] - [ -0.0010583900000000, 0.0011090900000000, -0.0010721000000000 ] - [ -0.0014278300000000, -0.0012716400000000, -0.0002793700000000 ] - [ -0.0010377300000000, 0.0001087600000000, 0.0008521400000000 ] - [ -0.0006683700000000, -0.0005375800000000, 0.0000351600000000 ] - [ -0.0093502500000000, -0.0006518700000000, 0.0035714800000000 ] - [ -0.0018211900000000, 0.0004965600000000, -0.0002308600000000 ] - [ -0.0029521600000000, -0.0013714400000000, -0.0009026700000000 ] - [ -0.0016788100000000, 0.0004132000000000, -0.0004162600000000 ] - [ 0.0024778200000000, 0.0022714200000000, -0.0010419500000000 ] - [ -0.0002282200000000, -0.0011194200000000, -0.0002799800000000 ] - [ 0.0119494000000000, 0.0010240600000000, -0.0034159800000000 ] - [ -0.0006501200000000, -0.0010238400000000, 0.0005747800000000 ] - [ -0.0002747100000000, -0.0005738900000000, -0.0004185800000000 ] - [ -0.0038358500000000, 0.0012355600000000, -0.0005618800000000 ] - [ 0.0001238000000000, -0.0005631200000000, 0.0001817400000000 ] - [ -0.0015627500000000, 0.0007344500000000, -0.0001546300000000 ] - [ 0.0022077000000000, -0.0005499000000000, -0.0000879300000000 ] - [ 0.0130542200000000, 0.0066896800000000, 0.0037038300000000 ] - [ 0.0027558800000000, 0.0002397300000000, 0.0014428200000000 ] - [ 0.0049192700000000, -0.0008065900000000, 0.0009309300000000 ] - [ 0.0313510500000000, 0.0205777700000000, -0.0152412600000000 ] - [ 0.0011193100000000, -0.0008698100000000, -0.0006522600000000 ] - [ 0.0008040300000000, 0.0002206700000000, -0.0008275100000000 ] - [ 0.0003523600000000, 0.0000848900000000, -0.0004258200000000 ] - [ 0.0002538800000000, -0.0012318500000000, 0.0006329400000000 ] - [ -0.0008623900000000, 0.0024216500000000, 0.0039440800000000 ] - [ 0.0002016100000000, -0.0004829300000000, 0.0002097300000000 ] - [ 0.0001605200000000, 0.0015549000000000, -0.0007832200000000 ] - [ -0.0000280300000000, -0.0000287600000000, -0.0001960700000000 ] - [ -0.0013964700000000, -0.0009176100000000, -0.0010424500000000 ] - [ -0.0010447200000000, 0.0015413800000000, -0.0011380100000000 ] - [ -0.0023870200000000, -0.0026744900000000, 0.0024225700000000 ] - [ -0.0043987100000000, -0.0001769000000000, 0.0006426600000000 ] - [ -0.0007949100000000, -0.0000629900000000, 0.0003933900000000 ] - [ -0.0008095700000000, 0.0001160900000000, 0.0004489500000000 ] - [ -0.0005614400000000, -0.0000974900000000, 0.0000472700000000 ] - [ -0.0781236600000000, -0.0404449100000000, 0.0144011300000000 ] - [ -0.0007884300000000, 0.0012078500000000, -0.0001043600000000 ] - [ -0.0017236100000000, -0.0002451100000000, -0.0002652100000000 ] - [ -0.0007854200000000, 0.0005406300000000, -0.0001123300000000 ] - [ -0.0082572400000000, 0.0004832800000000, 0.0024717100000000 ] - [ -0.0024905600000000, 0.0018225000000000, -0.0021950000000000 ] - [ -0.0014785500000000, 0.0000805900000000, -0.0003812700000000 ] - [ -0.0011449900000000, -0.0002986300000000, -0.0000259400000000 ] - [ -0.0010963500000000, 0.0006255500000000, -0.0004071400000000 ] - [ -0.0048220900000000, -0.0026119500000000, -0.0013738100000000 ] - [ -0.0014810700000000, 0.0006418300000000, 0.0000916500000000 ] - [ -0.0029481400000000, -0.0022695000000000, 0.0019311700000000 ] - [ 0.0023429900000000, -0.0002637100000000, -0.0005001300000000 ] - [ 0.0006391200000000, 0.0003114400000000, -0.0003795400000000 ] - [ 0.0017695600000000, -0.0000097000000000, -0.0009221400000000 ] - [ 0.0005085900000000, 0.0000588700000000, -0.0003058000000000 ] - [ 0.0021648300000000, -0.0005028300000000, 0.0010093700000000 ] - [ 0.0005309900000000, -0.0006504800000000, -0.0001644100000000 ] - [ 0.0003093500000000, -0.0004076600000000, 0.0001351700000000 ] - [ 0.0003062600000000, -0.0008737900000000, 0.0002680200000000 ] - [ 0.0072929700000000, -0.0016252800000000, 0.0002472600000000 ] - [ 0.0012114700000000, 0.0004333200000000, -0.0007530500000000 ] - [ 0.0007251300000000, -0.0002470300000000, -0.0011346900000000 ] - [ 0.0007642600000000, 0.0002096200000000, -0.0004675800000000 ] - [ 0.0004486400000000, -0.0000449600000000, -0.0001283700000000 ] - [ 0.0021726600000000, -0.0008211300000000, 0.0042301300000000 ] - [ 0.0003572400000000, -0.0010330100000000, -0.0002605600000000 ] - [ 0.0023500700000000, 0.0029400200000000, -0.0045290100000000 ] - [ -0.0000533900000000, -0.0004034600000000, 0.0003540600000000 ] - [ 0.0039051000000000, 0.0031427500000000, -0.0004943400000000 ] - [ 0.0000909400000000, -0.0001146400000000, -0.0003227400000000 ] - [ 0.0001511400000000, 0.0003537300000000, 0.0009984100000000 ] - [ 0.0025205700000000, 0.0005860900000000, 0.0005753800000000 ] - [ -0.0000837900000000, 0.0004588300000000, 0.0001032600000000 ] - [ 0.0004597600000000, 0.0002956000000000, 0.0000827500000000 ] - [ 0.0000383800000000, 0.0008228600000000, 0.0002539600000000 ] - [ -0.0027006200000000, 0.0025337800000000, -0.0063920000000000 ] - [ -0.0005674500000000, 0.0001248800000000, 0.0005368300000000 ] - [ -0.0055408000000000, 0.0021886100000000, 0.0025299000000000 ] - [ -0.0007034900000000, -0.0001640600000000, 0.0000697100000000 ] - [ 0.0001752300000000, 0.0012073800000000, -0.0005942200000000 ] - [ 0.0040662300000000, -0.0040911100000000, -0.0007240600000000 ] - [ 0.0000900000000000, 0.0003965000000000, -0.0001530500000000 ] - [ 0.0001365700000000, -0.0004737500000000, 0.0004281600000000 ] - [ 0.0004758500000000, -0.0002103600000000, 0.0001118500000000 ] - [ 0.0011248900000000, -0.0017165200000000, -0.0013758200000000 ] - [ 0.0005897100000000, -0.0001707400000000, 0.0001359200000000 ] - [ 0.0046077300000000, -0.0010932100000000, 0.0032618800000000 ] - [ 0.0002336300000000, 0.0000365400000000, 0.0001874200000000 ] - [ 0.0018841600000000, 0.0023467400000000, 0.0013953100000000 ] - [ 0.0021858500000000, -0.0066855100000000, -0.0027604200000000 ] - [ 0.0000632400000000, 0.0016937400000000, -0.0009696100000000 ] - [ 0.0007831600000000, 0.0021948900000000, -0.0006982000000000 ] - [ 0.0009576600000000, -0.0005890200000000, -0.0006588500000000 ] - [ 0.0008206200000000, 0.0012056000000000, 0.0006277900000000 ] - [ 0.0009288500000000, -0.0007718600000000, 0.0002488500000000 ] - [ 0.0200976200000000, 0.0133037000000000, 0.0003550700000000 ] - [ -0.0001294200000000, -0.0001614700000000, 0.0002640000000000 ] - [ 0.0008201600000000, 0.0001014200000000, 0.0003219500000000 ] - [ 0.0003086600000000, -0.0001429000000000, 0.0005002600000000 ] - [ -0.0002379900000000, -0.0000844400000000, 0.0009892700000000 ] - [ 0.0015867100000000, 0.0002256000000000, 0.0010890800000000 ] - [ 0.0005721100000000, -0.0002958300000000, 0.0008257700000000 ] - [ 0.0017486300000000, 0.0002879400000000, 0.0004936000000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004096000000000, 0.0004198600000000, 0.0000064600000000 ] - [ -0.0101181000000000, -0.0023383600000000, 0.0008116100000000 ] - [ -0.0003451800000000, 0.0003866800000000, -0.0001841900000000 ] - [ -0.0001122500000000, -0.0008643900000000, -0.0013893000000000 ] - [ 0.0003143500000000, 0.0001147900000000, 0.0001316300000000 ] - [ 0.0044653100000000, 0.0000385300000000, 0.0017009500000000 ] - [ 0.0003609400000000, -0.0000053100000000, -0.0000982000000000 ] - [ 0.0015387600000000, -0.0002712400000000, -0.0009427900000000 ] - [ -0.0017274100000000, 0.0036339600000000, 0.0027067100000000 ] - [ -0.0011444300000000, -0.0021851300000000, 0.0001436500000000 ] - [ 0.0001627900000000, 0.0011025600000000, -0.0010401900000000 ] - [ -0.0005185500000000, -0.0006084500000000, -0.0000870100000000 ] - [ 0.0011053300000000, -0.0011287500000000, 0.0010285600000000 ] - [ 0.0013763700000000, 0.0011563600000000, 0.0003240200000000 ] - [ 0.0010201500000000, -0.0001272500000000, -0.0008272700000000 ] - [ 0.0006382700000000, 0.0004143600000000, -0.0001312600000000 ] - [ 0.0079616600000000, 0.0005145700000000, -0.0043028100000000 ] - [ 0.0002420900000000, -0.0002017800000000, -0.0006841300000000 ] - [ 0.0014821700000000, 0.0010342000000000, 0.0003133500000000 ] - [ -0.0000852400000000, -0.0002052100000000, -0.0004894600000000 ] - [ -0.0037595800000000, -0.0019592100000000, 0.0018282500000000 ] - [ -0.0013376100000000, 0.0008028600000000, 0.0013852300000000 ] - [ -0.0130794700000000, -0.0012602900000000, 0.0040205700000000 ] - [ -0.0010579000000000, 0.0009049700000000, 0.0006701100000000 ] - [ 0.0021024900000000, 0.0007796100000000, -0.0007192300000000 ] - [ 0.0048249900000000, -0.0014092200000000, -0.0002799100000000 ] - [ 0.0015435900000000, 0.0006379000000000, -0.0010884700000000 ] - [ 0.0023216500000000, -0.0006069100000000, -0.0010410500000000 ] - [ -0.0007901800000000, 0.0003847800000000, 0.0013159500000000 ] - [ -0.0109999900000000, -0.0061497900000000, -0.0024912200000000 ] - [ -0.0013221200000000, -0.0003667300000000, 0.0003419300000000 ] - [ -0.0031758600000000, 0.0009918100000000, 0.0000308200000000 ] - [ -0.0323174800000000, -0.0215544900000000, 0.0151186000000000 ] - [ -0.0016692300000000, 0.0008068200000000, 0.0001279400000000 ] - [ -0.0015591200000000, -0.0001554600000000, 0.0001360900000000 ] - [ -0.0010455700000000, -0.0001185000000000, -0.0001564300000000 ] - [ 0.0004044500000000, 0.0013172400000000, -0.0000883600000000 ] - [ 0.0016131300000000, -0.0024363700000000, -0.0033531100000000 ] - [ 0.0003704200000000, 0.0004763400000000, 0.0002763800000000 ] - [ 0.0005330100000000, -0.0015431600000000, 0.0014620800000000 ] - [ 0.0008049000000000, 0.0000262800000000, -0.0004511900000000 ] - [ 0.0020517100000000, 0.0009312100000000, 0.0006133700000000 ] - [ 0.0017417300000000, -0.0015381500000000, 0.0005977000000000 ] - [ 0.0030823000000000, 0.0026454200000000, -0.0028854500000000 ] - [ 0.0037477600000000, 0.0001479600000000, -0.0001401200000000 ] - [ 0.0001624100000000, 0.0000278300000000, 0.0002895300000000 ] - [ 0.0001818500000000, -0.0001248300000000, 0.0001276100000000 ] - [ -0.0000195700000000, 0.0001241000000000, 0.0004347100000000 ] - [ 0.0783856800000000, 0.0425591000000000, -0.0143830300000000 ] - [ 0.0004277600000000, 0.0000895500000000, -0.0002876100000000 ] - [ 0.0011971000000000, 0.0012906300000000, 0.0000344700000000 ] - [ 0.0004490400000000, 0.0006801000000000, -0.0002023100000000 ] - [ 0.0077201700000000, -0.0014091700000000, -0.0026266600000000 ] - [ 0.0021307100000000, -0.0031162400000000, 0.0018199500000000 ] - [ 0.0009681900000000, -0.0011290000000000, 0.0001397800000000 ] - [ 0.0005993600000000, -0.0007259000000000, -0.0001379700000000 ] - [ -0.0002346100000000, -0.0006351100000000, -0.0012382800000000 ] - [ 0.0034485900000000, 0.0026111100000000, -0.0003485000000000 ] - [ -0.0000770900000000, -0.0006448400000000, -0.0017658600000000 ] - [ 0.0013713200000000, 0.0022548100000000, -0.0036992200000000 ] - [ -0.0021011800000000, 0.0002686100000000, 0.0003573600000000 ] - [ -0.0004365500000000, -0.0002919900000000, 0.0002549000000000 ] - [ -0.0015407700000000, 0.0000367600000000, 0.0009330300000000 ] - [ -0.0003014900000000, -0.0000633800000000, 0.0003316600000000 ] - [ -0.0025762300000000, -0.0006728400000000, -0.0006619500000000 ] - [ -0.0010409400000000, -0.0004241200000000, 0.0003923300000000 ] - [ -0.0006656300000000, -0.0008652500000000, 0.0001930600000000 ] - [ -0.0006407700000000, -0.0004458700000000, 0.0001648000000000 ] - [ -0.0059424600000000, 0.0016093200000000, -0.0018981200000000 ] - [ 0.0002263000000000, -0.0004104000000000, -0.0009515900000000 ] - [ 0.0004708200000000, 0.0002690100000000, -0.0004951900000000 ] - [ 0.0004849100000000, -0.0002244300000000, -0.0011277300000000 ] - [ 0.0001123000000000, -0.0009864600000000, -0.0000405400000000 ] - [ -0.0017745000000000, -0.0004461100000000, -0.0046002400000000 ] - [ 0.0001300100000000, -0.0000418100000000, 0.0000051000000000 ] - [ -0.0018331800000000, -0.0039748700000000, 0.0042523700000000 ] - [ -0.0001384700000000, 0.0003944400000000, -0.0008078600000000 ] - [ -0.0040692800000000, -0.0031090500000000, 0.0000832300000000 ] - [ -0.0002644400000000, 0.0001175900000000, -0.0000149900000000 ] - [ -0.0003304200000000, -0.0003489400000000, -0.0011115900000000 ] - [ -0.0030052400000000, 0.0005219900000000, -0.0003130000000000 ] - [ -0.0004817800000000, 0.0005322600000000, 0.0001289900000000 ] - [ -0.0008966500000000, 0.0008662800000000, 0.0002044800000000 ] - [ -0.0004174500000000, 0.0004432500000000, 0.0001345200000000 ] - [ 0.0029480900000000, -0.0025380500000000, 0.0060091900000000 ] - [ 0.0007731900000000, -0.0001256000000000, -0.0007025500000000 ] - [ 0.0057256000000000, -0.0022080400000000, -0.0027140500000000 ] - [ 0.0009287600000000, 0.0001306200000000, -0.0003481400000000 ] - [ -0.0003625600000000, -0.0012267900000000, 0.0002766600000000 ] - [ -0.0042663100000000, 0.0041072500000000, 0.0008520100000000 ] - [ -0.0002610800000000, -0.0003979900000000, 0.0005588200000000 ] - [ -0.0003238500000000, 0.0004509900000000, -0.0002459200000000 ] - [ -0.0001124500000000, -0.0011451200000000, 0.0002870000000000 ] - [ -0.0006983900000000, 0.0005462600000000, 0.0016150400000000 ] - [ -0.0000792200000000, -0.0008901600000000, 0.0001689400000000 ] - [ -0.0040098300000000, 0.0002166900000000, -0.0031455700000000 ] - [ 0.0003107400000000, 0.0009588700000000, -0.0003409500000000 ] - [ -0.0014883300000000, -0.0011266100000000, -0.0018014700000000 ] - [ -0.0015508500000000, 0.0075205600000000, 0.0025695300000000 ] - [ 0.0003572300000000, -0.0005054000000000, 0.0006538700000000 ] - [ -0.0003957300000000, -0.0009019500000000, 0.0010868900000000 ] - [ -0.0005081600000000, 0.0017681700000000, 0.0008925800000000 ] - [ -0.0003077300000000, -0.0001547400000000, -0.0003479700000000 ] - [ -0.0004371000000000, 0.0017585100000000, -0.0000250800000000 ] - [ -0.0187809900000000, -0.0134966300000000, 0.0014137500000000 ] - [ 0.0014246600000000, 0.0001780100000000, 0.0013688000000000 ] - [ 0.0008368900000000, -0.0001013000000000, 0.0014744500000000 ] - [ 0.0009680100000000, 0.0000988700000000, 0.0011864300000000 ] - [ -0.0013546500000000, 0.0000505400000000, 0.0007884400000000 ] - [ -0.0028994600000000, -0.0002075400000000, 0.0005457800000000 ] - [ -0.0021459400000000, 0.0003073400000000, 0.0009147200000000 ] - [ -0.0032038400000000, -0.0003078200000000, 0.0012183000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002570100000000, -0.0024152900000000, 0.0001327500000000 ] - [ -0.0000749900000000, 0.0109743500000000, 0.0001938900000000 ] - [ 0.0004608200000000, -0.0016531300000000, 0.0001558000000000 ] - [ -0.0001679200000000, 0.0051211600000000, -0.0006654900000000 ] - [ 0.0002272700000000, -0.0014625300000000, -0.0002204300000000 ] - [ -0.0017811100000000, 0.0038921200000000, 0.0008853200000000 ] - [ -0.0000850800000000, -0.0016628600000000, -0.0008613100000000 ] - [ 0.0000839700000000, 0.0020348300000000, -0.0001254700000000 ] - [ -0.0037121500000000, -0.0023019500000000, -0.0033555500000000 ] - [ 0.0023023400000000, -0.0028382900000000, 0.0013912600000000 ] - [ -0.0011532400000000, -0.0009597900000000, 0.0010322200000000 ] - [ 0.0002923100000000, -0.0023813700000000, -0.0019487000000000 ] - [ 0.0013932800000000, -0.0006090400000000, 0.0012228600000000 ] - [ -0.0025629700000000, -0.0016652600000000, -0.0003295900000000 ] - [ 0.0004818000000000, 0.0000596800000000, -0.0016708200000000 ] - [ -0.0002058600000000, -0.0002196400000000, 0.0002520400000000 ] - [ -0.0025584100000000, 0.0017467600000000, 0.0108972300000000 ] - [ 0.0021351000000000, -0.0035667700000000, 0.0080561600000000 ] - [ 0.0009879300000000, 0.0022240100000000, 0.0071237100000000 ] - [ 0.0022949800000000, -0.0022850000000000, 0.0082572200000000 ] - [ 0.0053159000000000, 0.0043237200000000, -0.0059974900000000 ] - [ 0.0021239200000000, -0.0042663000000000, -0.0099521900000000 ] - [ 0.0023368500000000, 0.0125303600000000, -0.0075362700000000 ] - [ -0.0005154200000000, -0.0041652700000000, -0.0058129100000000 ] - [ -0.0013575200000000, -0.0025106500000000, 0.0088684900000000 ] - [ -0.0003039100000000, 0.0030951000000000, 0.0083818600000000 ] - [ -0.0022537400000000, -0.0013394400000000, 0.0086697700000000 ] - [ -0.0001814000000000, 0.0010685600000000, 0.0078905700000000 ] - [ 0.0003733400000000, -0.0089954800000000, -0.0040785400000000 ] - [ -0.0001100800000000, 0.0223629000000000, -0.0011523100000000 ] - [ -0.0009551700000000, -0.0029989900000000, -0.0101504900000000 ] - [ -0.0022924300000000, 0.0008354500000000, -0.0070776500000000 ] - [ 0.0234628000000000, 0.0577517300000000, -0.0265418100000000 ] - [ 0.0033285400000000, -0.0051526400000000, -0.0014920100000000 ] - [ 0.0011092200000000, 0.0018204000000000, -0.0031892000000000 ] - [ 0.0014722400000000, -0.0010528900000000, 0.0000280300000000 ] - [ -0.0023993300000000, -0.0015222500000000, 0.0014977600000000 ] - [ 0.0044645200000000, 0.0009679300000000, -0.0006548600000000 ] - [ -0.0021848700000000, -0.0009677900000000, 0.0000256000000000 ] - [ 0.0000915900000000, 0.0012233800000000, 0.0007006500000000 ] - [ -0.0007397700000000, -0.0013195500000000, 0.0002440400000000 ] - [ -0.0038904600000000, 0.0023412600000000, -0.0025259700000000 ] - [ -0.0005849000000000, -0.0027001300000000, 0.0004139000000000 ] - [ -0.0023024800000000, 0.0008539100000000, 0.0045817500000000 ] - [ 0.0032938700000000, 0.0010706600000000, -0.0008089800000000 ] - [ 0.0010160800000000, -0.0011142300000000, 0.0007097700000000 ] - [ 0.0017732900000000, 0.0011595300000000, 0.0006082300000000 ] - [ 0.0008513100000000, -0.0008256800000000, 0.0001906200000000 ] - [ -0.0398464900000000, -0.1312600900000000, 0.0105524000000000 ] - [ 0.0008752300000000, 0.0052708000000000, 0.0010659300000000 ] - [ -0.0006022900000000, -0.0020904500000000, 0.0007655600000000 ] - [ 0.0003947900000000, 0.0033768200000000, 0.0011730200000000 ] - [ -0.0002502000000000, 0.0259030100000000, 0.0013324400000000 ] - [ -0.0021900700000000, 0.0099161300000000, -0.0036843700000000 ] - [ 0.0002726300000000, -0.0014041900000000, 0.0003864200000000 ] - [ 0.0006704200000000, -0.0009470500000000, 0.0008299200000000 ] - [ 0.0088088000000000, 0.0017693900000000, -0.0009790300000000 ] - [ -0.0019501700000000, 0.0004075000000000, 0.0070300000000000 ] - [ 0.0076970600000000, 0.0015120100000000, 0.0005646600000000 ] - [ 0.0048586200000000, -0.0001769700000000, -0.0024842500000000 ] - [ 0.0025997000000000, -0.0009715500000000, -0.0022562700000000 ] - [ 0.0020183100000000, 0.0011398400000000, -0.0018202600000000 ] - [ 0.0011464000000000, -0.0008934000000000, -0.0006700600000000 ] - [ 0.0015545700000000, 0.0007106600000000, -0.0014489700000000 ] - [ 0.0006883900000000, -0.0009487100000000, -0.0000597600000000 ] - [ 0.0001363600000000, 0.0006098200000000, -0.0011951700000000 ] - [ 0.0002468800000000, -0.0009255200000000, -0.0002951200000000 ] - [ 0.0010202700000000, -0.0007203600000000, -0.0000420200000000 ] - [ -0.0130057300000000, -0.0015579300000000, -0.0026199900000000 ] - [ -0.0060489800000000, 0.0013949900000000, -0.0003234700000000 ] - [ -0.0082854700000000, -0.0008446600000000, -0.0000917300000000 ] - [ -0.0064044500000000, 0.0010623200000000, 0.0004723300000000 ] - [ -0.0007576800000000, 0.0022843000000000, -0.0005862300000000 ] - [ 0.0025129600000000, -0.0078918500000000, 0.0048792500000000 ] - [ -0.0000721300000000, 0.0026510800000000, 0.0004122800000000 ] - [ -0.0000955300000000, -0.0074400900000000, 0.0008023000000000 ] - [ -0.0032521200000000, 0.0014195300000000, -0.0000648600000000 ] - [ 0.0059459200000000, -0.0001280800000000, -0.0026892500000000 ] - [ -0.0018471900000000, 0.0005268600000000, 0.0009807000000000 ] - [ -0.0014531500000000, -0.0005763900000000, 0.0023830500000000 ] - [ 0.0011834600000000, -0.0007208700000000, 0.0001435000000000 ] - [ 0.0001022100000000, 0.0020366400000000, -0.0011785000000000 ] - [ 0.0002814500000000, -0.0007418700000000, -0.0002507300000000 ] - [ 0.0004253000000000, 0.0018868300000000, -0.0004634500000000 ] - [ 0.0033061200000000, 0.0000254200000000, -0.0084892000000000 ] - [ 0.0014369600000000, 0.0019704800000000, 0.0027422400000000 ] - [ 0.0048725000000000, -0.0015087900000000, 0.0074181900000000 ] - [ 0.0011960500000000, 0.0014028100000000, 0.0012022600000000 ] - [ -0.0003956400000000, 0.0018965700000000, -0.0032784600000000 ] - [ -0.0063561700000000, 0.0002255100000000, -0.0031581800000000 ] - [ -0.0015363400000000, 0.0009185100000000, -0.0008490900000000 ] - [ -0.0021448500000000, -0.0006217500000000, -0.0013998200000000 ] - [ -0.0005036400000000, -0.0001822900000000, 0.0000431900000000 ] - [ -0.0020241700000000, -0.0045585300000000, -0.0002580600000000 ] - [ -0.0000509700000000, 0.0010698100000000, -0.0002608900000000 ] - [ -0.0014443100000000, -0.0024326800000000, -0.0010513900000000 ] - [ -0.0017619700000000, 0.0013494200000000, -0.0009238000000000 ] - [ 0.0067505900000000, 0.0064699200000000, 0.0084450200000000 ] - [ -0.0023957800000000, 0.0066175100000000, 0.0030662100000000 ] - [ -0.0002575400000000, 0.0011727100000000, -0.0005496600000000 ] - [ 0.0005035000000000, 0.0020749500000000, -0.0009267400000000 ] - [ -0.0017756000000000, 0.0018000200000000, -0.0001524500000000 ] - [ 0.0006021500000000, 0.0007965000000000, 0.0005759600000000 ] - [ -0.0000502700000000, 0.0002251300000000, -0.0015612800000000 ] - [ 0.0081751700000000, 0.0012266600000000, 0.0010088700000000 ] - [ -0.0087760400000000, 0.0017284800000000, -0.0001254500000000 ] - [ -0.0056520500000000, -0.0009587100000000, 0.0001344300000000 ] - [ -0.0076567600000000, 0.0011488800000000, 0.0006302400000000 ] - [ 0.0063699200000000, 0.0005864200000000, 0.0001315200000000 ] - [ 0.0088878900000000, -0.0007335000000000, 0.0003898000000000 ] - [ 0.0075090200000000, 0.0008017300000000, 0.0007734600000000 ] - [ 0.0062371000000000, -0.0006553300000000, -0.0004106500000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000598900000000, 0.0024159500000000, -0.0001079700000000 ] - [ -0.0001023000000000, -0.0105838000000000, -0.0001222000000000 ] - [ -0.0002382700000000, 0.0019452000000000, -0.0002368500000000 ] - [ 0.0003728900000000, -0.0049834400000000, 0.0009355400000000 ] - [ -0.0003771900000000, 0.0017840200000000, -0.0000185500000000 ] - [ 0.0016628500000000, -0.0037945200000000, -0.0007520800000000 ] - [ -0.0002078200000000, 0.0013461400000000, 0.0003375600000000 ] - [ 0.0000522900000000, -0.0016817000000000, 0.0003221600000000 ] - [ 0.0035757700000000, 0.0025731300000000, 0.0038880300000000 ] - [ -0.0022329600000000, 0.0022596800000000, -0.0020982900000000 ] - [ 0.0011702400000000, 0.0013139000000000, -0.0014932300000000 ] - [ -0.0009301000000000, 0.0016914300000000, 0.0018322200000000 ] - [ -0.0010422200000000, 0.0003216600000000, -0.0009523400000000 ] - [ 0.0022596100000000, 0.0016436200000000, -0.0002299600000000 ] - [ -0.0008794200000000, -0.0002311100000000, 0.0009059700000000 ] - [ 0.0004518600000000, 0.0004984600000000, 0.0000242200000000 ] - [ 0.0045829600000000, -0.0025152100000000, -0.0020170100000000 ] - [ -0.0002912300000000, 0.0023530400000000, 0.0007401300000000 ] - [ 0.0008714100000000, -0.0019743300000000, 0.0008850600000000 ] - [ 0.0000332500000000, 0.0016832500000000, 0.0006755300000000 ] - [ -0.0038551600000000, -0.0043545300000000, -0.0017809700000000 ] - [ -0.0001108500000000, 0.0047792100000000, 0.0010949500000000 ] - [ -0.0008507800000000, -0.0128553200000000, -0.0011059600000000 ] - [ 0.0016847200000000, 0.0045834600000000, -0.0024964800000000 ] - [ 0.0003519000000000, 0.0017692800000000, 0.0007642600000000 ] - [ -0.0011588600000000, -0.0015072300000000, 0.0000807700000000 ] - [ 0.0003206800000000, 0.0012492600000000, 0.0001920000000000 ] - [ -0.0000942500000000, -0.0011762800000000, 0.0013570800000000 ] - [ -0.0028951400000000, 0.0088528400000000, -0.0045247800000000 ] - [ -0.0019652300000000, -0.0213633200000000, -0.0067210900000000 ] - [ 0.0001189200000000, 0.0028120500000000, 0.0008450900000000 ] - [ 0.0002801600000000, -0.0019725200000000, -0.0016870700000000 ] - [ -0.0249061200000000, -0.0605962300000000, 0.0283219400000000 ] - [ -0.0021336800000000, 0.0050944900000000, 0.0006568500000000 ] - [ -0.0005658400000000, -0.0015449800000000, 0.0021673600000000 ] - [ -0.0005579900000000, 0.0012876000000000, -0.0003530700000000 ] - [ 0.0018211000000000, 0.0018160800000000, -0.0005454700000000 ] - [ -0.0051838700000000, -0.0008166100000000, 0.0010766400000000 ] - [ 0.0011327700000000, 0.0010029400000000, 0.0004107200000000 ] - [ -0.0007895200000000, -0.0007633500000000, -0.0001490100000000 ] - [ 0.0000605800000000, 0.0011282500000000, -0.0003908500000000 ] - [ 0.0029187000000000, -0.0019994800000000, 0.0022887600000000 ] - [ -0.0007771300000000, 0.0026463300000000, 0.0000220700000000 ] - [ 0.0016126100000000, -0.0010902200000000, -0.0048334300000000 ] - [ -0.0023093200000000, -0.0013480300000000, 0.0007897600000000 ] - [ -0.0000594600000000, 0.0012458800000000, -0.0001447600000000 ] - [ -0.0005830300000000, -0.0010372600000000, -0.0000630800000000 ] - [ 0.0000284400000000, 0.0010576200000000, 0.0005079700000000 ] - [ 0.0419955200000000, 0.1357013000000000, -0.0131462900000000 ] - [ -0.0005087200000000, -0.0039335100000000, -0.0008092200000000 ] - [ 0.0006304900000000, 0.0033617900000000, -0.0004055400000000 ] - [ 0.0000973200000000, -0.0012868300000000, -0.0008444100000000 ] - [ 0.0006696100000000, -0.0281071000000000, -0.0012352400000000 ] - [ 0.0024850200000000, -0.0109185800000000, 0.0038227200000000 ] - [ 0.0005947500000000, -0.0008136700000000, -0.0003786000000000 ] - [ 0.0001576700000000, -0.0014472800000000, -0.0008661700000000 ] - [ -0.0014809800000000, -0.0016644000000000, 0.0002943200000000 ] - [ 0.0091230000000000, -0.0002530300000000, -0.0076268500000000 ] - [ -0.0006149900000000, -0.0015143700000000, -0.0018387300000000 ] - [ 0.0012271600000000, 0.0003412600000000, 0.0017711800000000 ] - [ -0.0006427700000000, 0.0010642400000000, 0.0006200700000000 ] - [ -0.0001125000000000, -0.0011543800000000, -0.0001757100000000 ] - [ 0.0007313800000000, 0.0008147700000000, -0.0006220500000000 ] - [ 0.0001462000000000, -0.0007256800000000, 0.0001664000000000 ] - [ 0.0001245100000000, -0.0009964300000000, -0.0000332300000000 ] - [ -0.0003039600000000, -0.0016159300000000, 0.0005500100000000 ] - [ 0.0000905000000000, -0.0004346800000000, 0.0000564600000000 ] - [ -0.0001082500000000, -0.0012981400000000, 0.0000881100000000 ] - [ 0.0053251100000000, 0.0015154000000000, 0.0014074600000000 ] - [ -0.0004753900000000, -0.0013766800000000, -0.0006460500000000 ] - [ 0.0006178500000000, 0.0009576300000000, -0.0008656700000000 ] - [ -0.0004471200000000, -0.0010083500000000, -0.0014023900000000 ] - [ 0.0006509400000000, -0.0036173700000000, 0.0012407900000000 ] - [ -0.0033970800000000, 0.0060870800000000, -0.0047207000000000 ] - [ -0.0002838200000000, -0.0036184800000000, 0.0000302400000000 ] - [ 0.0000992500000000, 0.0061208400000000, -0.0003593000000000 ] - [ 0.0011625300000000, -0.0013755800000000, 0.0000189000000000 ] - [ -0.0075270800000000, -0.0000239000000000, 0.0033277400000000 ] - [ 0.0001209700000000, -0.0006466000000000, -0.0000801800000000 ] - [ -0.0006187800000000, 0.0007080600000000, -0.0014465300000000 ] - [ 0.0000174900000000, 0.0033843200000000, -0.0000447100000000 ] - [ -0.0001121900000000, -0.0008181600000000, 0.0005133400000000 ] - [ 0.0000840900000000, 0.0021986100000000, -0.0000627700000000 ] - [ -0.0001479200000000, -0.0004371400000000, 0.0002905500000000 ] - [ -0.0014650000000000, 0.0000144400000000, 0.0104305100000000 ] - [ 0.0007373200000000, -0.0019718300000000, -0.0007695400000000 ] - [ -0.0030824000000000, 0.0016776400000000, -0.0051706800000000 ] - [ 0.0004804100000000, -0.0013019100000000, 0.0005207000000000 ] - [ -0.0014108400000000, -0.0018004100000000, 0.0000428600000000 ] - [ 0.0043987800000000, -0.0000323600000000, 0.0007704500000000 ] - [ -0.0006033200000000, -0.0008623300000000, 0.0000153400000000 ] - [ 0.0001721800000000, 0.0007725000000000, -0.0000214800000000 ] - [ -0.0005489700000000, -0.0025620900000000, 0.0002028100000000 ] - [ 0.0012855100000000, 0.0026630500000000, 0.0003766500000000 ] - [ -0.0003225500000000, -0.0022470400000000, -0.0000108000000000 ] - [ 0.0008600500000000, 0.0008658900000000, 0.0009428600000000 ] - [ 0.0010602300000000, 0.0006733800000000, 0.0013056900000000 ] - [ -0.0068546200000000, -0.0051335800000000, -0.0079007800000000 ] - [ 0.0016218400000000, -0.0051490100000000, -0.0027885500000000 ] - [ -0.0003094100000000, 0.0006666800000000, 0.0007819700000000 ] - [ -0.0009372800000000, -0.0000841900000000, 0.0007493700000000 ] - [ 0.0015020300000000, -0.0001000100000000, -0.0001563800000000 ] - [ -0.0010685200000000, 0.0004030100000000, -0.0007405100000000 ] - [ 0.0006888800000000, 0.0003904600000000, 0.0007669500000000 ] - [ -0.0151830600000000, -0.0012262100000000, -0.0005045200000000 ] - [ 0.0012843000000000, -0.0017830500000000, 0.0009890900000000 ] - [ -0.0007699700000000, 0.0010629000000000, 0.0007294500000000 ] - [ 0.0004556000000000, -0.0010406200000000, 0.0006175900000000 ] - [ 0.0002120400000000, -0.0006686500000000, 0.0009523800000000 ] - [ -0.0018247900000000, 0.0008454900000000, 0.0006699400000000 ] - [ 0.0004922000000000, -0.0008079400000000, 0.0004448100000000 ] - [ -0.0004465000000000, 0.0006014900000000, 0.0018677300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001302400000000, -0.0005105300000000, 0.0006767100000000 ] - [ -0.0002707000000000, 0.0011813700000000, 0.0078470100000000 ] - [ -0.0001494300000000, 0.0000309700000000, -0.0003133800000000 ] - [ 0.0020423200000000, -0.0004913700000000, -0.0041901200000000 ] - [ 0.0001607200000000, -0.0002536500000000, 0.0005698100000000 ] - [ -0.0011338600000000, 0.0003004000000000, 0.0023863900000000 ] - [ 0.0003874100000000, -0.0003748400000000, -0.0003966700000000 ] - [ 0.0015948500000000, 0.0000239900000000, -0.0012132900000000 ] - [ -0.0009489800000000, -0.0005327800000000, 0.0018223700000000 ] - [ 0.0000487200000000, 0.0012384700000000, 0.0015013200000000 ] - [ 0.0016219700000000, 0.0020081000000000, -0.0020574100000000 ] - [ -0.0001261000000000, -0.0013802300000000, -0.0018377500000000 ] - [ 0.0000302600000000, -0.0002540500000000, 0.0016961700000000 ] - [ -0.0002683900000000, 0.0003121900000000, 0.0008769700000000 ] - [ 0.0010717100000000, -0.0002225600000000, -0.0014510100000000 ] - [ 0.0008249100000000, 0.0005179200000000, -0.0001230300000000 ] - [ -0.0002271500000000, 0.0009323000000000, 0.0039678500000000 ] - [ -0.0026427000000000, -0.0008383700000000, 0.0027088700000000 ] - [ -0.0037877500000000, -0.0011973300000000, 0.0009302000000000 ] - [ -0.0033821300000000, 0.0000935200000000, 0.0020575900000000 ] - [ -0.0071306000000000, 0.0021847200000000, -0.0081640100000000 ] - [ -0.0023695100000000, -0.0010263400000000, -0.0038406800000000 ] - [ -0.0036408200000000, -0.0031203500000000, 0.0089439400000000 ] - [ -0.0031953500000000, -0.0007291900000000, -0.0006435600000000 ] - [ 0.0030896500000000, -0.0008518200000000, 0.0028439800000000 ] - [ 0.0022960100000000, 0.0014965100000000, 0.0038322900000000 ] - [ 0.0029314400000000, 0.0000018300000000, 0.0017097300000000 ] - [ 0.0037585900000000, 0.0005143000000000, 0.0004942200000000 ] - [ 0.0019859800000000, 0.0006595900000000, -0.0013776300000000 ] - [ 0.0037574800000000, 0.0096301300000000, 0.0106532900000000 ] - [ 0.0025661400000000, -0.0012439700000000, -0.0043233500000000 ] - [ 0.0028947300000000, 0.0018764000000000, -0.0065354600000000 ] - [ -0.0167404900000000, -0.0251313800000000, 0.0360626200000000 ] - [ -0.0015100800000000, -0.0013780400000000, 0.0015860000000000 ] - [ -0.0019853000000000, 0.0001906500000000, -0.0045066800000000 ] - [ -0.0018064600000000, -0.0000894600000000, 0.0007382100000000 ] - [ 0.0025351200000000, 0.0002099000000000, -0.0005786500000000 ] - [ 0.0057480800000000, -0.0005637100000000, 0.0006168700000000 ] - [ 0.0016383400000000, -0.0002015300000000, -0.0027839700000000 ] - [ 0.0008477600000000, 0.0007467600000000, -0.0041708600000000 ] - [ 0.0014575300000000, 0.0002704600000000, 0.0013918400000000 ] - [ -0.0001499600000000, -0.0011945100000000, -0.0011121000000000 ] - [ 0.0030705400000000, -0.0020340300000000, 0.0029995600000000 ] - [ 0.0042897700000000, 0.0034561100000000, 0.0031651400000000 ] - [ 0.0001918700000000, 0.0000478800000000, -0.0019447900000000 ] - [ -0.0021120900000000, 0.0000823800000000, -0.0021532300000000 ] - [ -0.0024542500000000, 0.0000875100000000, -0.0024526100000000 ] - [ -0.0023276100000000, -0.0001084100000000, -0.0025121600000000 ] - [ 0.0189536500000000, 0.0119339100000000, -0.0780276800000000 ] - [ 0.0022912200000000, -0.0032886900000000, -0.0013119800000000 ] - [ 0.0033409300000000, -0.0009082300000000, 0.0019807400000000 ] - [ 0.0029968100000000, -0.0011237200000000, -0.0002594600000000 ] - [ 0.0063863200000000, -0.0003741300000000, -0.0101574500000000 ] - [ 0.0007517000000000, 0.0071609200000000, -0.0047657200000000 ] - [ 0.0033340200000000, 0.0009594300000000, 0.0021334700000000 ] - [ 0.0035106100000000, 0.0011471300000000, 0.0001119200000000 ] - [ 0.0064374700000000, -0.0009245100000000, -0.0033169600000000 ] - [ 0.0043409600000000, 0.0031302200000000, 0.0016547100000000 ] - [ 0.0060690200000000, 0.0005725200000000, -0.0032794700000000 ] - [ 0.0088202700000000, -0.0026109100000000, 0.0005204900000000 ] - [ 0.0025229300000000, -0.0002263000000000, -0.0004279200000000 ] - [ 0.0026986600000000, 0.0000365200000000, 0.0012741300000000 ] - [ 0.0011068800000000, 0.0001137800000000, 0.0022152300000000 ] - [ 0.0029648500000000, -0.0000840600000000, -0.0023781600000000 ] - [ 0.0022347900000000, 0.0021171000000000, 0.0002394600000000 ] - [ 0.0047289900000000, -0.0012709800000000, 0.0016948600000000 ] - [ 0.0040277700000000, 0.0003733200000000, 0.0020547900000000 ] - [ 0.0028369700000000, 0.0028456200000000, 0.0017806200000000 ] - [ -0.0109924100000000, -0.0003271100000000, -0.0066243300000000 ] - [ -0.0105291300000000, 0.0000458400000000, -0.0019997500000000 ] - [ -0.0080698300000000, -0.0000220400000000, -0.0009185100000000 ] - [ -0.0075031600000000, -0.0000556000000000, -0.0018302900000000 ] - [ -0.0038887800000000, 0.0003282900000000, -0.0021744500000000 ] - [ 0.0025917900000000, 0.0035744500000000, 0.0039469400000000 ] - [ -0.0030291400000000, 0.0037273900000000, -0.0010456200000000 ] - [ -0.0068523100000000, -0.0015815000000000, 0.0034286600000000 ] - [ -0.0020894300000000, 0.0006447400000000, -0.0027694400000000 ] - [ -0.0004007100000000, -0.0011604300000000, -0.0041700900000000 ] - [ -0.0023305500000000, -0.0000830900000000, 0.0024307400000000 ] - [ -0.0021105600000000, 0.0000357200000000, 0.0002682000000000 ] - [ 0.0020915200000000, -0.0026545600000000, -0.0001970700000000 ] - [ 0.0051387900000000, 0.0012081400000000, 0.0019771400000000 ] - [ 0.0042738500000000, -0.0002417500000000, 0.0024622500000000 ] - [ 0.0034314500000000, -0.0021381500000000, 0.0017844500000000 ] - [ -0.0010506800000000, -0.0077008800000000, 0.0140418400000000 ] - [ 0.0022928600000000, 0.0006829000000000, -0.0021189200000000 ] - [ 0.0065260100000000, 0.0045272400000000, 0.0077662300000000 ] - [ 0.0022209200000000, 0.0001896900000000, -0.0008082300000000 ] - [ -0.0027594300000000, 0.0001239800000000, -0.0005625500000000 ] - [ -0.0024465100000000, -0.0015326200000000, -0.0058814000000000 ] - [ -0.0027064200000000, -0.0004394800000000, 0.0037603800000000 ] - [ -0.0021819300000000, 0.0003217200000000, 0.0023400100000000 ] - [ -0.0029275300000000, 0.0023899300000000, 0.0007446300000000 ] - [ -0.0056977300000000, -0.0005697400000000, 0.0019384600000000 ] - [ -0.0021325800000000, 0.0042044100000000, 0.0004683700000000 ] - [ -0.0006180400000000, 0.0005029900000000, 0.0039651500000000 ] - [ -0.0033226400000000, -0.0007361400000000, -0.0024020400000000 ] - [ 0.0008073400000000, -0.0011566800000000, 0.0028817300000000 ] - [ -0.0047511800000000, 0.0051810100000000, 0.0024474100000000 ] - [ -0.0024800900000000, -0.0046682700000000, -0.0007664300000000 ] - [ -0.0040134900000000, -0.0020542200000000, 0.0006144100000000 ] - [ -0.0051749200000000, 0.0003392600000000, 0.0023587000000000 ] - [ -0.0018773400000000, -0.0041269300000000, 0.0005415700000000 ] - [ -0.0032027300000000, -0.0013977900000000, 0.0013414000000000 ] - [ -0.0112133700000000, 0.0000875000000000, -0.0044290600000000 ] - [ -0.0058241100000000, 0.0003866500000000, 0.0021789200000000 ] - [ -0.0084862600000000, -0.0001510500000000, 0.0055829800000000 ] - [ -0.0066699500000000, 0.0004258800000000, 0.0035805600000000 ] - [ 0.0087488800000000, 0.0002359200000000, 0.0020798500000000 ] - [ 0.0063312600000000, -0.0000666600000000, 0.0033381500000000 ] - [ 0.0055654800000000, 0.0005457300000000, 0.0027943200000000 ] - [ 0.0043455400000000, -0.0007895100000000, 0.0025025700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000539900000000, 0.0002956300000000, -0.0004568200000000 ] - [ 0.0002425100000000, -0.0017670000000000, -0.0082172000000000 ] - [ -0.0000837800000000, 0.0000958900000000, 0.0003591200000000 ] - [ -0.0021714900000000, 0.0009401200000000, 0.0039727400000000 ] - [ 0.0000275700000000, 0.0003678100000000, -0.0002793900000000 ] - [ 0.0014797000000000, -0.0012569700000000, -0.0019002100000000 ] - [ -0.0001263400000000, 0.0003965500000000, 0.0003615200000000 ] - [ -0.0009756400000000, -0.0000965100000000, 0.0018240100000000 ] - [ 0.0012804800000000, 0.0018463400000000, -0.0019974200000000 ] - [ -0.0002387400000000, -0.0018244300000000, -0.0013699400000000 ] - [ -0.0014350700000000, -0.0021345300000000, 0.0021208300000000 ] - [ -0.0005512400000000, 0.0011024800000000, 0.0016277700000000 ] - [ -0.0000177600000000, 0.0004800100000000, -0.0012497900000000 ] - [ 0.0009113800000000, 0.0004750700000000, -0.0006914400000000 ] - [ -0.0008394100000000, 0.0000187200000000, 0.0012843400000000 ] - [ -0.0000543700000000, -0.0003224900000000, 0.0005938600000000 ] - [ -0.0017359700000000, -0.0002550500000000, -0.0002475700000000 ] - [ -0.0001918500000000, 0.0002868800000000, 0.0001883600000000 ] - [ 0.0007043900000000, 0.0009299900000000, 0.0019475900000000 ] - [ 0.0001821900000000, -0.0001985600000000, 0.0011070500000000 ] - [ 0.0039681500000000, -0.0025133400000000, 0.0051037600000000 ] - [ -0.0000060100000000, 0.0014332000000000, 0.0007181200000000 ] - [ 0.0003882900000000, 0.0028642100000000, -0.0114598000000000 ] - [ 0.0011065700000000, 0.0006682600000000, -0.0021849100000000 ] - [ -0.0006527100000000, 0.0004998000000000, 0.0001229300000000 ] - [ 0.0005176900000000, -0.0010535800000000, -0.0005155800000000 ] - [ -0.0005649300000000, 0.0000306900000000, 0.0010519500000000 ] - [ -0.0001786200000000, -0.0000955600000000, 0.0018220700000000 ] - [ 0.0006822400000000, -0.0005138600000000, -0.0015856900000000 ] - [ -0.0023890700000000, -0.0095618800000000, -0.0136786800000000 ] - [ 0.0007627600000000, 0.0016057700000000, 0.0010364600000000 ] - [ -0.0008403200000000, -0.0025425000000000, 0.0038671900000000 ] - [ 0.0138293200000000, 0.0240467400000000, -0.0339753900000000 ] - [ -0.0012607200000000, 0.0014996300000000, -0.0001208400000000 ] - [ -0.0004714900000000, -0.0002344900000000, 0.0061306200000000 ] - [ -0.0003808400000000, -0.0001101300000000, 0.0000134200000000 ] - [ 0.0001462600000000, -0.0002784600000000, -0.0002502700000000 ] - [ -0.0032711200000000, 0.0007697600000000, -0.0022533800000000 ] - [ 0.0006896300000000, 0.0004245100000000, 0.0008521800000000 ] - [ 0.0018752700000000, -0.0011762200000000, 0.0022223000000000 ] - [ 0.0008443300000000, -0.0002543100000000, 0.0004129400000000 ] - [ 0.0025220500000000, 0.0011129900000000, 0.0020523500000000 ] - [ -0.0005832000000000, 0.0021097300000000, -0.0014392500000000 ] - [ -0.0020414800000000, -0.0034124300000000, -0.0026857100000000 ] - [ -0.0024160800000000, 0.0000112900000000, 0.0001737400000000 ] - [ -0.0003296100000000, 0.0000230300000000, -0.0000001800000000 ] - [ -0.0000560900000000, -0.0001532500000000, 0.0006164100000000 ] - [ -0.0002673200000000, 0.0001990300000000, 0.0004814700000000 ] - [ -0.0144147100000000, -0.0109096200000000, 0.0759460300000000 ] - [ -0.0003432000000000, 0.0000245900000000, 0.0001570900000000 ] - [ 0.0000031700000000, 0.0003821600000000, -0.0034586500000000 ] - [ -0.0003436500000000, -0.0002804100000000, -0.0006948500000000 ] - [ -0.0028073400000000, 0.0007785100000000, 0.0075391700000000 ] - [ 0.0017800100000000, -0.0046523500000000, 0.0038036300000000 ] - [ 0.0000900900000000, -0.0004222100000000, -0.0033759100000000 ] - [ -0.0004094100000000, 0.0003456000000000, -0.0011834800000000 ] - [ -0.0008505600000000, 0.0006254900000000, -0.0005352100000000 ] - [ 0.0042918700000000, -0.0030112900000000, -0.0042319900000000 ] - [ -0.0009882100000000, -0.0006089100000000, -0.0006546800000000 ] - [ -0.0020334100000000, 0.0028250600000000, -0.0038678000000000 ] - [ -0.0000300300000000, 0.0003164700000000, 0.0004776800000000 ] - [ -0.0000893900000000, -0.0002602700000000, -0.0001011700000000 ] - [ 0.0007287400000000, -0.0000924700000000, -0.0002206100000000 ] - [ 0.0000511300000000, -0.0000007000000000, 0.0004381300000000 ] - [ 0.0005983200000000, -0.0007605100000000, 0.0006656100000000 ] - [ -0.0006351700000000, 0.0000985600000000, 0.0006043000000000 ] - [ -0.0003711400000000, -0.0004468700000000, -0.0004549000000000 ] - [ -0.0002285900000000, -0.0007249300000000, -0.0001144300000000 ] - [ 0.0052702500000000, 0.0003823800000000, 0.0032698900000000 ] - [ 0.0008004600000000, -0.0002644800000000, -0.0005458500000000 ] - [ -0.0001652700000000, 0.0001656800000000, -0.0023690900000000 ] - [ 0.0002642800000000, -0.0001950600000000, -0.0012482500000000 ] - [ 0.0000989600000000, -0.0005908300000000, -0.0000251100000000 ] - [ -0.0042228600000000, -0.0004139100000000, -0.0044620900000000 ] - [ 0.0000665500000000, -0.0019741800000000, -0.0001087000000000 ] - [ 0.0048162900000000, 0.0041298800000000, -0.0043856200000000 ] - [ -0.0001550100000000, -0.0005370200000000, 0.0008495300000000 ] - [ -0.0023477400000000, 0.0010593900000000, 0.0033148900000000 ] - [ 0.0000832300000000, -0.0001751500000000, -0.0010599800000000 ] - [ 0.0001370400000000, 0.0001328800000000, -0.0023208400000000 ] - [ 0.0001454400000000, 0.0007458000000000, 0.0009716400000000 ] - [ -0.0003337600000000, -0.0000538700000000, 0.0003446300000000 ] - [ -0.0003756700000000, 0.0005443300000000, -0.0007360600000000 ] - [ -0.0002225100000000, 0.0005059300000000, 0.0000081700000000 ] - [ 0.0037425600000000, 0.0076428400000000, -0.0123584300000000 ] - [ 0.0001981600000000, -0.0006435300000000, -0.0002300900000000 ] - [ -0.0040564300000000, -0.0046583200000000, -0.0084989800000000 ] - [ 0.0001476000000000, 0.0001491100000000, -0.0001401100000000 ] - [ 0.0000486400000000, -0.0001801000000000, 0.0008194200000000 ] - [ -0.0005110600000000, 0.0014564900000000, 0.0032542900000000 ] - [ 0.0002688300000000, 0.0003003800000000, -0.0007413600000000 ] - [ 0.0001071800000000, -0.0000619100000000, -0.0016634900000000 ] - [ 0.0005023700000000, -0.0003448900000000, 0.0000738600000000 ] - [ 0.0017864900000000, -0.0001700400000000, 0.0002412900000000 ] - [ 0.0002451900000000, -0.0007670000000000, 0.0001727900000000 ] - [ -0.0029528600000000, 0.0003772200000000, -0.0023447600000000 ] - [ -0.0004804100000000, 0.0013631900000000, 0.0001438700000000 ] - [ -0.0026081700000000, -0.0020288200000000, -0.0037548600000000 ] - [ 0.0018839200000000, -0.0072390600000000, -0.0037228700000000 ] - [ 0.0004895100000000, 0.0019226100000000, 0.0001228000000000 ] - [ 0.0010196600000000, 0.0006877400000000, 0.0002649300000000 ] - [ 0.0012815800000000, -0.0002065600000000, 0.0002192000000000 ] - [ -0.0000061700000000, 0.0000249800000000, 0.0002584700000000 ] - [ -0.0001218800000000, 0.0012870000000000, 0.0001231000000000 ] - [ 0.0032942200000000, -0.0001534000000000, 0.0071667000000000 ] - [ 0.0010769100000000, -0.0001152700000000, 0.0011628600000000 ] - [ 0.0005785100000000, 0.0000993100000000, -0.0022280600000000 ] - [ 0.0010680400000000, -0.0002045300000000, 0.0003414800000000 ] - [ -0.0008970800000000, -0.0001185200000000, 0.0009912400000000 ] - [ -0.0019626600000000, -0.0000679500000000, 0.0008575100000000 ] - [ 0.0002215900000000, -0.0005243800000000, 0.0007558700000000 ] - [ -0.0001980100000000, 0.0007071800000000, 0.0009725700000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0039461100000000, -0.0021759700000000, -0.0001943800000000 ] - [ 0.0008563000000000, -0.0000262700000000, 0.0000176200000000 ] - [ 0.0106916700000000, 0.0008725900000000, -0.0007591300000000 ] - [ 0.0011503900000000, 0.0002300300000000, -0.0001560500000000 ] - [ -0.0042326800000000, 0.0018539900000000, -0.0001681800000000 ] - [ -0.0009727800000000, -0.0000774800000000, -0.0000582100000000 ] - [ -0.0015498500000000, 0.0006110700000000, 0.0002347700000000 ] - [ -0.0006363100000000, -0.0000050700000000, 0.0000375500000000 ] - [ 0.0039461100000000, 0.0021759700000000, -0.0001943800000000 ] - [ 0.0008563000000000, 0.0000262700000000, 0.0000176200000000 ] - [ 0.0106916700000000, -0.0008725900000000, -0.0007591300000000 ] - [ 0.0011503900000000, -0.0002300300000000, -0.0001560500000000 ] - [ -0.0042326800000000, -0.0018539900000000, -0.0001681800000000 ] - [ -0.0009727800000000, 0.0000774800000000, -0.0000582100000000 ] - [ -0.0015498500000000, -0.0006110700000000, 0.0002347700000000 ] - [ -0.0006363100000000, 0.0000050700000000, 0.0000375500000000 ] - [ -0.0020151300000000, 0.0067161100000000, -0.0032262600000000 ] - [ -0.0020151300000000, -0.0067161100000000, -0.0032262600000000 ] - [ -0.0003289900000000, 0.0012851600000000, 0.0013069200000000 ] - [ -0.0003289900000000, -0.0012851600000000, 0.0013069200000000 ] - [ 0.0002453900000000, -0.0044655400000000, -0.0029958500000000 ] - [ 0.0002453900000000, 0.0044655400000000, -0.0029958500000000 ] - [ -0.0009020300000000, -0.0025375900000000, 0.0010718500000000 ] - [ -0.0009020300000000, 0.0025375900000000, 0.0010718500000000 ] - [ -0.0059999200000000, 0.0000000000000000, -0.0020974100000000 ] - [ -0.0003707400000000, 0.0000000000000000, 0.0002582200000000 ] - [ -0.0095084900000000, 0.0000000000000000, 0.0065180600000000 ] - [ -0.0007750000000000, 0.0000000000000000, 0.0008672900000000 ] - [ 0.0273201500000000, 0.0000000000000000, -0.0164462400000000 ] - [ 0.0000634200000000, 0.0000000000000000, -0.0009003200000000 ] - [ 0.0016049700000000, 0.0000000000000000, -0.0024763600000000 ] - [ 0.0001818500000000, 0.0000000000000000, -0.0006485400000000 ] - [ 0.0035113800000000, -0.0030497500000000, -0.0009832300000000 ] - [ 0.0035113800000000, 0.0030497500000000, -0.0009832300000000 ] - [ 0.0015752100000000, -0.0004142400000000, 0.0001793300000000 ] - [ 0.0015752100000000, 0.0004142400000000, 0.0001793300000000 ] - [ 0.0739118800000000, 0.0000000000000000, 0.0316538400000000 ] - [ 0.0015897100000000, 0.0000000000000000, -0.0002164700000000 ] - [ 0.0018795500000000, 0.0000000000000000, 0.0022293900000000 ] - [ 0.0010119700000000, 0.0000000000000000, 0.0001760800000000 ] - [ -0.0055927300000000, 0.0000000000000000, -0.0030214400000000 ] - [ -0.0002832700000000, 0.0000000000000000, -0.0003099800000000 ] - [ -0.0007149300000000, 0.0000000000000000, 0.0045045400000000 ] - [ -0.0001569700000000, 0.0000000000000000, -0.0002170500000000 ] - [ -0.0021757400000000, 0.0001751300000000, -0.0000257400000000 ] - [ -0.0021757400000000, -0.0001751300000000, -0.0000257400000000 ] - [ -0.0025288700000000, 0.0007743300000000, 0.0003475900000000 ] - [ -0.0025288700000000, -0.0007743300000000, 0.0003475900000000 ] - [ -0.0005038800000000, 0.0021460500000000, -0.0002541600000000 ] - [ -0.0040448000000000, -0.0085526900000000, -0.0054216500000000 ] - [ -0.0007742500000000, 0.0012785400000000, 0.0001567500000000 ] - [ -0.0020651300000000, -0.0005665500000000, 0.0009186500000000 ] - [ -0.0040448000000000, 0.0085526900000000, -0.0054216500000000 ] - [ -0.0005038800000000, -0.0021460500000000, -0.0002541600000000 ] - [ -0.0020651300000000, 0.0005665500000000, 0.0009186500000000 ] - [ -0.0007742500000000, -0.0012785400000000, 0.0001567500000000 ] - [ -0.1656371600000000, 0.0000000000000000, -0.0074390700000000 ] - [ -0.0011288600000000, 0.0000000000000000, -0.0006717200000000 ] - [ -0.0026523900000000, 0.0000000000000000, -0.0008854100000000 ] - [ -0.0007458900000000, 0.0000000000000000, -0.0008052800000000 ] - [ 0.0026647500000000, -0.0001627800000000, 0.0000166200000000 ] - [ 0.0026647500000000, 0.0001627800000000, 0.0000166200000000 ] - [ 0.0011634400000000, -0.0000038500000000, 0.0000209800000000 ] - [ 0.0011634400000000, 0.0000038500000000, 0.0000209800000000 ] - [ 0.0025292800000000, -0.0011101700000000, 0.0008331800000000 ] - [ 0.0013273800000000, -0.0001686800000000, 0.0010459700000000 ] - [ 0.0019361000000000, -0.0024948100000000, -0.0011625200000000 ] - [ 0.0006358300000000, -0.0004499100000000, 0.0001540800000000 ] - [ 0.0017769800000000, 0.0006953800000000, -0.0010938200000000 ] - [ 0.0017769800000000, -0.0006953800000000, -0.0010938200000000 ] - [ 0.0017694100000000, 0.0003039200000000, -0.0005220500000000 ] - [ 0.0017694100000000, -0.0003039200000000, -0.0005220500000000 ] - [ 0.0067376000000000, -0.0060304200000000, 0.0043858800000000 ] - [ 0.0004525700000000, -0.0001570500000000, -0.0004236500000000 ] - [ 0.0002033800000000, -0.0012629500000000, -0.0013380800000000 ] - [ 0.0002757800000000, -0.0002030300000000, -0.0005343000000000 ] - [ 0.0113293000000000, 0.0000000000000000, -0.0058361600000000 ] - [ 0.0002014200000000, 0.0000000000000000, 0.0000256400000000 ] - [ 0.0009885200000000, 0.0000000000000000, 0.0016944800000000 ] - [ 0.0000630800000000, 0.0000000000000000, 0.0000693200000000 ] - [ 0.0013273800000000, 0.0001686800000000, 0.0010459700000000 ] - [ 0.0025292800000000, 0.0011101700000000, 0.0008331800000000 ] - [ 0.0006358300000000, 0.0004499100000000, 0.0001540800000000 ] - [ 0.0019361000000000, 0.0024948100000000, -0.0011625200000000 ] - [ -0.0027658900000000, 0.0011895800000000, 0.0010185200000000 ] - [ -0.0027658900000000, -0.0011895800000000, 0.0010185200000000 ] - [ -0.0009829600000000, 0.0000456100000000, -0.0002350500000000 ] - [ -0.0009829600000000, -0.0000456100000000, -0.0002350500000000 ] - [ 0.0026730100000000, 0.0000000000000000, 0.0128446400000000 ] - [ -0.0007176300000000, 0.0000000000000000, 0.0002541000000000 ] - [ -0.0003552800000000, 0.0000000000000000, -0.0052122000000000 ] - [ -0.0006615500000000, 0.0000000000000000, -0.0000088700000000 ] - [ 0.0192067800000000, 0.0144413600000000, -0.0020350500000000 ] - [ -0.0006984900000000, -0.0019596200000000, -0.0003278400000000 ] - [ -0.0001311400000000, 0.0001283300000000, 0.0002124900000000 ] - [ -0.0003508700000000, -0.0011198600000000, 0.0000593600000000 ] - [ 0.0067376000000000, 0.0060304200000000, 0.0043858800000000 ] - [ 0.0004525700000000, 0.0001570500000000, -0.0004236500000000 ] - [ 0.0002033800000000, 0.0012629500000000, -0.0013380800000000 ] - [ 0.0002757800000000, 0.0002030300000000, -0.0005343000000000 ] - [ 0.0192067800000000, -0.0144413600000000, -0.0020350500000000 ] - [ -0.0006984900000000, 0.0019596200000000, -0.0003278400000000 ] - [ -0.0001311400000000, -0.0001283300000000, 0.0002124900000000 ] - [ -0.0003508700000000, 0.0011198600000000, 0.0000593600000000 ] - [ -0.0032190000000000, -0.0004761900000000, 0.0015327800000000 ] - [ -0.0032190000000000, 0.0004761900000000, 0.0015327800000000 ] - [ -0.0005554400000000, -0.0017133200000000, -0.0007428300000000 ] - [ -0.0005554400000000, 0.0017133200000000, -0.0007428300000000 ] - [ 0.0058878600000000, 0.0000000000000000, 0.0019890900000000 ] - [ 0.0006712500000000, 0.0000000000000000, 0.0009623300000000 ] - [ 0.0029331200000000, 0.0000000000000000, 0.0003612100000000 ] - [ 0.0005467600000000, 0.0000000000000000, 0.0009986400000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0038802900000000, 0.0020735400000000, 0.0004130600000000 ] - [ -0.0011813900000000, 0.0002427500000000, 0.0003273100000000 ] - [ -0.0103304900000000, -0.0013051400000000, 0.0004570500000000 ] - [ -0.0012331800000000, -0.0004706200000000, -0.0002289000000000 ] - [ 0.0037713200000000, -0.0010579500000000, -0.0003921900000000 ] - [ 0.0004676000000000, 0.0007568300000000, -0.0005103300000000 ] - [ 0.0020198300000000, -0.0008336900000000, 0.0004800000000000 ] - [ 0.0013393400000000, 0.0005135500000000, 0.0009196900000000 ] - [ -0.0038802900000000, -0.0020735400000000, 0.0004130600000000 ] - [ -0.0011813900000000, -0.0002427500000000, 0.0003273100000000 ] - [ -0.0103304900000000, 0.0013051400000000, 0.0004570500000000 ] - [ -0.0012331800000000, 0.0004706200000000, -0.0002289000000000 ] - [ 0.0037713200000000, 0.0010579500000000, -0.0003921900000000 ] - [ 0.0004676000000000, -0.0007568300000000, -0.0005103300000000 ] - [ 0.0020198300000000, 0.0008336900000000, 0.0004800000000000 ] - [ 0.0013393400000000, -0.0005135500000000, 0.0009196900000000 ] - [ 0.0013817100000000, -0.0067397400000000, 0.0061491600000000 ] - [ 0.0013817100000000, 0.0067397400000000, 0.0061491600000000 ] - [ -0.0014318500000000, -0.0011549400000000, 0.0023270000000000 ] - [ -0.0014318500000000, 0.0011549400000000, 0.0023270000000000 ] - [ -0.0020911200000000, 0.0044693000000000, -0.0008489700000000 ] - [ -0.0020911200000000, -0.0044693000000000, -0.0008489700000000 ] - [ 0.0000438100000000, 0.0024262900000000, -0.0043587700000000 ] - [ 0.0000438100000000, -0.0024262900000000, -0.0043587700000000 ] - [ 0.0065714000000000, 0.0000000000000000, 0.0056569300000000 ] - [ 0.0004845300000000, 0.0000000000000000, 0.0024743700000000 ] - [ 0.0107199000000000, 0.0000000000000000, -0.0031405100000000 ] - [ 0.0024532400000000, 0.0000000000000000, 0.0021825200000000 ] - [ -0.0246768600000000, 0.0000000000000000, 0.0112251900000000 ] - [ 0.0014365100000000, 0.0000000000000000, -0.0033251600000000 ] - [ -0.0000626800000000, 0.0000000000000000, -0.0001394900000000 ] - [ 0.0014561000000000, 0.0000000000000000, -0.0019860100000000 ] - [ -0.0018881600000000, 0.0029658900000000, 0.0005104400000000 ] - [ -0.0018881600000000, -0.0029658900000000, 0.0005104400000000 ] - [ -0.0000340300000000, 0.0004004100000000, -0.0004954800000000 ] - [ -0.0000340300000000, -0.0004004100000000, -0.0004954800000000 ] - [ -0.0806570800000000, 0.0000000000000000, -0.0342138900000000 ] - [ -0.0034602200000000, 0.0000000000000000, 0.0003249700000000 ] - [ -0.0035317800000000, 0.0000000000000000, -0.0014537800000000 ] - [ -0.0027528000000000, 0.0000000000000000, -0.0002452400000000 ] - [ 0.0037778900000000, 0.0000000000000000, 0.0026652300000000 ] - [ -0.0013681300000000, 0.0000000000000000, 0.0000037600000000 ] - [ -0.0008471400000000, 0.0000000000000000, -0.0042173700000000 ] - [ -0.0006760900000000, 0.0000000000000000, -0.0000204400000000 ] - [ 0.0037160600000000, -0.0003384800000000, -0.0001537900000000 ] - [ 0.0037160600000000, 0.0003384800000000, -0.0001537900000000 ] - [ 0.0046892300000000, -0.0007837700000000, -0.0000494900000000 ] - [ 0.0046892300000000, 0.0007837700000000, -0.0000494900000000 ] - [ -0.0020016000000000, -0.0014931800000000, 0.0004931500000000 ] - [ 0.0013884100000000, 0.0092309900000000, 0.0058303700000000 ] - [ -0.0028645400000000, -0.0020596400000000, 0.0006287700000000 ] - [ -0.0017532100000000, -0.0003198800000000, -0.0001243300000000 ] - [ 0.0013884100000000, -0.0092309900000000, 0.0058303700000000 ] - [ -0.0020016000000000, 0.0014931800000000, 0.0004931500000000 ] - [ -0.0017532100000000, 0.0003198800000000, -0.0001243300000000 ] - [ -0.0028645400000000, 0.0020596400000000, 0.0006287700000000 ] - [ 0.1687312100000000, 0.0000000000000000, 0.0116328000000000 ] - [ -0.0003486000000000, 0.0000000000000000, 0.0009311300000000 ] - [ 0.0011125500000000, 0.0000000000000000, 0.0007452800000000 ] - [ -0.0008202600000000, 0.0000000000000000, 0.0007364300000000 ] - [ -0.0042946200000000, 0.0001692900000000, 0.0025851700000000 ] - [ -0.0042946200000000, -0.0001692900000000, 0.0025851700000000 ] - [ -0.0023984900000000, 0.0000619400000000, 0.0011455100000000 ] - [ -0.0023984900000000, -0.0000619400000000, 0.0011455100000000 ] - [ -0.0051050800000000, 0.0000156400000000, -0.0010696400000000 ] - [ -0.0037856900000000, -0.0009830200000000, -0.0010634000000000 ] - [ -0.0056458400000000, 0.0031787800000000, 0.0003585100000000 ] - [ -0.0040023900000000, 0.0009121300000000, -0.0007476200000000 ] - [ -0.0026630600000000, -0.0006633400000000, 0.0020537200000000 ] - [ -0.0026630600000000, 0.0006633400000000, 0.0020537200000000 ] - [ -0.0011640300000000, -0.0004386500000000, 0.0008208600000000 ] - [ -0.0011640300000000, 0.0004386500000000, 0.0008208600000000 ] - [ -0.0025383300000000, 0.0080544900000000, -0.0030701500000000 ] - [ 0.0031139000000000, 0.0007796000000000, 0.0012102800000000 ] - [ 0.0030748400000000, 0.0015094000000000, 0.0021448000000000 ] - [ 0.0027841900000000, -0.0000825900000000, 0.0010765700000000 ] - [ -0.0099335700000000, 0.0000000000000000, 0.0030672700000000 ] - [ 0.0015083900000000, 0.0000000000000000, -0.0022239500000000 ] - [ 0.0005691300000000, 0.0000000000000000, -0.0056926700000000 ] - [ 0.0014190400000000, 0.0000000000000000, -0.0029920400000000 ] - [ -0.0037856900000000, 0.0009830200000000, -0.0010634000000000 ] - [ -0.0051050800000000, -0.0000156400000000, -0.0010696400000000 ] - [ -0.0040023900000000, -0.0009121300000000, -0.0007476200000000 ] - [ -0.0056458400000000, -0.0031787800000000, 0.0003585100000000 ] - [ 0.0013461800000000, -0.0011914000000000, -0.0012704700000000 ] - [ 0.0013461800000000, 0.0011914000000000, -0.0012704700000000 ] - [ -0.0004533900000000, -0.0001717100000000, -0.0030391600000000 ] - [ -0.0004533900000000, 0.0001717100000000, -0.0030391600000000 ] - [ -0.0013078300000000, 0.0000000000000000, -0.0116453300000000 ] - [ 0.0020751400000000, 0.0000000000000000, 0.0027599000000000 ] - [ 0.0020670500000000, 0.0000000000000000, 0.0081786800000000 ] - [ 0.0022033500000000, 0.0000000000000000, 0.0031328000000000 ] - [ -0.0159953000000000, -0.0146221600000000, 0.0016841000000000 ] - [ 0.0045372000000000, 0.0029178300000000, -0.0005184200000000 ] - [ 0.0038422100000000, 0.0006682900000000, -0.0012719100000000 ] - [ 0.0041474100000000, 0.0020377100000000, -0.0011781500000000 ] - [ -0.0025383300000000, -0.0080544900000000, -0.0030701500000000 ] - [ 0.0031139000000000, -0.0007796000000000, 0.0012102800000000 ] - [ 0.0030748400000000, -0.0015094000000000, 0.0021448000000000 ] - [ 0.0027841900000000, 0.0000825900000000, 0.0010765700000000 ] - [ -0.0159953000000000, 0.0146221600000000, 0.0016841000000000 ] - [ 0.0045372000000000, -0.0029178300000000, -0.0005184200000000 ] - [ 0.0038422100000000, -0.0006682900000000, -0.0012719100000000 ] - [ 0.0041474100000000, -0.0020377100000000, -0.0011781500000000 ] - [ 0.0023128500000000, 0.0004187900000000, -0.0022019500000000 ] - [ 0.0023128500000000, -0.0004187900000000, -0.0022019500000000 ] - [ 0.0023410900000000, 0.0015156200000000, 0.0011032000000000 ] - [ 0.0023410900000000, -0.0015156200000000, 0.0011032000000000 ] - [ -0.0083086300000000, 0.0000000000000000, -0.0015155200000000 ] - [ -0.0016187000000000, 0.0000000000000000, -0.0012848700000000 ] - [ -0.0031426100000000, 0.0000000000000000, -0.0006403800000000 ] - [ -0.0022347700000000, 0.0000000000000000, -0.0012318400000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007506700000000, 0.0012225400000000, -0.0012761700000000 ] - [ 0.0001945000000000, -0.0011784900000000, 0.0003562800000000 ] - [ 0.0035588300000000, 0.0144242600000000, -0.0045715200000000 ] - [ 0.0006457000000000, -0.0029863800000000, -0.0002683000000000 ] - [ -0.0001002500000000, 0.0006292700000000, -0.0002304500000000 ] - [ 0.0000500700000000, -0.0006408800000000, 0.0000163700000000 ] - [ 0.0000108000000000, 0.0005942900000000, 0.0001651900000000 ] - [ 0.0000251200000000, -0.0005373000000000, -0.0000943100000000 ] - [ 0.0007153100000000, 0.0011309200000000, 0.0011516200000000 ] - [ -0.0002352600000000, -0.0011853500000000, -0.0003382500000000 ] - [ -0.0038586300000000, 0.0149489300000000, 0.0052108500000000 ] - [ -0.0006259500000000, -0.0029127300000000, 0.0003169300000000 ] - [ 0.0000977700000000, 0.0006486300000000, 0.0001079700000000 ] - [ -0.0000723400000000, -0.0007011200000000, 0.0000124000000000 ] - [ -0.0000180700000000, 0.0005504800000000, -0.0000720300000000 ] - [ -0.0000143100000000, -0.0005925800000000, 0.0000621200000000 ] - [ 0.0022346800000000, -0.0031213200000000, 0.0025869600000000 ] - [ -0.0022266800000000, -0.0030342600000000, -0.0008083500000000 ] - [ 0.0017207700000000, -0.0001585000000000, -0.0001628000000000 ] - [ -0.0017258100000000, -0.0000807700000000, 0.0019928400000000 ] - [ -0.0036959600000000, -0.0014127900000000, -0.0019544900000000 ] - [ 0.0037235100000000, -0.0015179000000000, 0.0002003300000000 ] - [ -0.0011973300000000, -0.0007984800000000, -0.0002571800000000 ] - [ 0.0013050700000000, -0.0006164300000000, -0.0015832300000000 ] - [ 0.0000029600000000, 0.0017175400000000, 0.0009260500000000 ] - [ -0.0001017300000000, -0.0013923100000000, 0.0009497100000000 ] - [ -0.0000068000000000, 0.0058826400000000, 0.0009332100000000 ] - [ -0.0001808500000000, -0.0016753900000000, 0.0009796000000000 ] - [ -0.0000656500000000, 0.0091599800000000, -0.0010527400000000 ] - [ 0.0000548300000000, -0.0027291500000000, -0.0007876600000000 ] - [ 0.0001118200000000, 0.0036963100000000, -0.0008800600000000 ] - [ 0.0000378700000000, -0.0022495300000000, -0.0010321700000000 ] - [ -0.0009253600000000, -0.0037099200000000, 0.0041110100000000 ] - [ 0.0000360600000000, -0.0036756600000000, -0.0044764500000000 ] - [ -0.0015666500000000, -0.0009329700000000, -0.0015495100000000 ] - [ 0.0006834600000000, -0.0009075000000000, 0.0011361600000000 ] - [ 0.0006217800000000, 0.0180729100000000, 0.0003128800000000 ] - [ 0.0004353200000000, -0.0016888300000000, 0.0002066900000000 ] - [ 0.0004259200000000, 0.0011362700000000, 0.0001792500000000 ] - [ 0.0004375500000000, -0.0012129900000000, 0.0001886700000000 ] - [ 0.0004470800000000, 0.0020621800000000, -0.0002029000000000 ] - [ 0.0004144900000000, -0.0011696100000000, -0.0001632900000000 ] - [ 0.0003999600000000, 0.0010330900000000, -0.0001524900000000 ] - [ 0.0004460500000000, -0.0008364600000000, -0.0001907400000000 ] - [ -0.0004273000000000, -0.0001321700000000, 0.0002900100000000 ] - [ -0.0004144400000000, -0.0000989800000000, 0.0000808600000000 ] - [ -0.0004082300000000, -0.0001995300000000, -0.0001912200000000 ] - [ -0.0004299200000000, -0.0002086600000000, 0.0006124700000000 ] - [ 0.0005417600000000, 0.0022046500000000, -0.0008451700000000 ] - [ -0.0026876000000000, 0.0007830900000000, 0.0027940600000000 ] - [ 0.0005643800000000, 0.0020288300000000, 0.0003890100000000 ] - [ -0.0023657900000000, 0.0001625200000000, -0.0029859400000000 ] - [ 0.0025559800000000, -0.0003085600000000, -0.0032155800000000 ] - [ -0.0006938800000000, 0.0011453500000000, 0.0004231800000000 ] - [ 0.0021807500000000, -0.0008896900000000, 0.0025954200000000 ] - [ -0.0007332500000000, 0.0010057700000000, -0.0008026900000000 ] - [ -0.0002323600000000, -0.0637564000000000, -0.0015831400000000 ] - [ -0.0003173700000000, 0.0018113900000000, -0.0008140900000000 ] - [ -0.0002832800000000, -0.0010310700000000, -0.0007539100000000 ] - [ -0.0003002500000000, 0.0008584700000000, -0.0007852600000000 ] - [ -0.0005063400000000, 0.0003274700000000, 0.0002017700000000 ] - [ 0.0008013200000000, 0.0003141800000000, -0.0000771300000000 ] - [ -0.0001105500000000, 0.0000296900000000, 0.0001016900000000 ] - [ 0.0004302400000000, 0.0000397400000000, 0.0000437500000000 ] - [ -0.0003425200000000, -0.0012228900000000, -0.0004526200000000 ] - [ 0.0001864700000000, 0.0003342900000000, 0.0007073700000000 ] - [ -0.0003289600000000, -0.0013440100000000, 0.0002399900000000 ] - [ -0.0000329000000000, 0.0001116700000000, 0.0003450000000000 ] - [ 0.0006469600000000, 0.0000733500000000, -0.0006651700000000 ] - [ 0.0000521900000000, 0.0000686500000000, -0.0008909300000000 ] - [ 0.0010120200000000, 0.0000696300000000, -0.0003157100000000 ] - [ -0.0003531300000000, 0.0000548400000000, -0.0012772900000000 ] - [ -0.0014816300000000, -0.0019415100000000, 0.0001938200000000 ] - [ 0.0004764500000000, 0.0007401500000000, -0.0005524300000000 ] - [ -0.0002334800000000, -0.0015952000000000, -0.0001218000000000 ] - [ 0.0003178100000000, 0.0005080100000000, -0.0003779400000000 ] - [ -0.0001904300000000, -0.0001911100000000, -0.0000714400000000 ] - [ -0.0001497600000000, 0.0005716100000000, -0.0001323400000000 ] - [ -0.0001417500000000, -0.0008009400000000, -0.0001185500000000 ] - [ -0.0001392900000000, 0.0006010500000000, -0.0000633600000000 ] - [ -0.0003713400000000, 0.0014044500000000, -0.0002368400000000 ] - [ 0.0001867300000000, -0.0001175400000000, 0.0009075800000000 ] - [ -0.0001995000000000, 0.0011517600000000, 0.0000463000000000 ] - [ 0.0001512500000000, -0.0003142900000000, 0.0001757200000000 ] - [ 0.0020297300000000, 0.0066980200000000, -0.0003466800000000 ] - [ -0.0016833000000000, 0.0066368700000000, 0.0002854500000000 ] - [ 0.0002648000000000, 0.0001706000000000, 0.0004305100000000 ] - [ 0.0000611800000000, 0.0001971700000000, -0.0006132300000000 ] - [ -0.0001393500000000, -0.0037486200000000, 0.0000848700000000 ] - [ -0.0001290500000000, 0.0009088100000000, 0.0000551400000000 ] - [ -0.0001437100000000, -0.0050451700000000, 0.0000126800000000 ] - [ -0.0001335500000000, 0.0014996400000000, 0.0000144100000000 ] - [ 0.0134959400000000, 0.0007318400000000, 0.0004287700000000 ] - [ -0.0000716600000000, 0.0012732500000000, 0.0003021000000000 ] - [ 0.0001299900000000, -0.0017123000000000, 0.0002190800000000 ] - [ -0.0000451800000000, 0.0005042000000000, 0.0004245000000000 ] - [ 0.0017439500000000, -0.0010687700000000, -0.0005424700000000 ] - [ -0.0003718500000000, 0.0020184300000000, -0.0000540800000000 ] - [ 0.0002971700000000, -0.0003146900000000, -0.0004716700000000 ] - [ -0.0000892800000000, 0.0015017300000000, 0.0000066500000000 ] - [ -0.0133618700000000, 0.0017924300000000, 0.0000478700000000 ] - [ 0.0002776300000000, 0.0022544700000000, 0.0000542200000000 ] - [ -0.0000504300000000, -0.0003982100000000, 0.0004282500000000 ] - [ 0.0002028000000000, 0.0015792100000000, 0.0000351400000000 ] - [ -0.0001969000000000, 0.0006048600000000, -0.0004375500000000 ] - [ 0.0008214100000000, 0.0006348300000000, 0.0020216700000000 ] - [ -0.0012823300000000, 0.0041467200000000, 0.0049932500000000 ] - [ 0.0020470000000000, 0.0041316200000000, -0.0033747200000000 ] - [ -0.0004088000000000, -0.0010628300000000, 0.0008480800000000 ] - [ -0.0002971100000000, 0.0006244900000000, 0.0007684600000000 ] - [ -0.0002613400000000, -0.0005370100000000, 0.0007449700000000 ] - [ -0.0004039900000000, 0.0004757000000000, 0.0008189000000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0005131000000000, -0.0015779200000000, -0.0042022300000000 ] - [ 0.0000553000000000, -0.0002198900000000, -0.0005835400000000 ] - [ -0.0025598000000000, -0.0021210300000000, 0.0101712000000000 ] - [ -0.0000287400000000, -0.0014259800000000, 0.0007625300000000 ] - [ 0.0003329500000000, -0.0007695100000000, 0.0003231800000000 ] - [ -0.0001971200000000, 0.0004940900000000, 0.0004045900000000 ] - [ 0.0005844400000000, -0.0009195400000000, 0.0000795500000000 ] - [ -0.0002952500000000, -0.0001825200000000, -0.0005071900000000 ] - [ -0.0005131000000000, 0.0015779200000000, -0.0042022300000000 ] - [ 0.0000553000000000, 0.0002198900000000, -0.0005835400000000 ] - [ -0.0025598000000000, 0.0021210300000000, 0.0101712000000000 ] - [ -0.0000287400000000, 0.0014259800000000, 0.0007625300000000 ] - [ 0.0003329500000000, 0.0007695100000000, 0.0003231800000000 ] - [ -0.0001971200000000, -0.0004940900000000, 0.0004045900000000 ] - [ 0.0005844400000000, 0.0009195400000000, 0.0000795500000000 ] - [ -0.0002952500000000, 0.0001825200000000, -0.0005071900000000 ] - [ 0.0005066900000000, 0.0006773300000000, 0.0001450800000000 ] - [ 0.0005066900000000, -0.0006773300000000, 0.0001450800000000 ] - [ 0.0028634700000000, -0.0007392800000000, -0.0026689100000000 ] - [ 0.0028634700000000, 0.0007392800000000, -0.0026689100000000 ] - [ -0.0017060900000000, -0.0002477000000000, 0.0030130700000000 ] - [ -0.0017060900000000, 0.0002477000000000, 0.0030130700000000 ] - [ 0.0019014100000000, 0.0017138400000000, -0.0010563100000000 ] - [ 0.0019014100000000, -0.0017138400000000, -0.0010563100000000 ] - [ -0.0038716500000000, 0.0000000000000000, -0.0049652000000000 ] - [ -0.0005555500000000, 0.0000000000000000, -0.0015709000000000 ] - [ 0.0034549500000000, 0.0000000000000000, 0.0009950100000000 ] - [ -0.0002732700000000, 0.0000000000000000, -0.0017625800000000 ] - [ -0.0165320500000000, 0.0000000000000000, 0.0207524700000000 ] - [ -0.0007050300000000, 0.0000000000000000, 0.0019726900000000 ] - [ -0.0044599400000000, 0.0000000000000000, -0.0033049900000000 ] - [ -0.0010201000000000, 0.0000000000000000, 0.0004321700000000 ] - [ -0.0023526000000000, 0.0036383100000000, 0.0040367400000000 ] - [ -0.0023526000000000, -0.0036383100000000, 0.0040367400000000 ] - [ -0.0020246300000000, -0.0017251700000000, -0.0014148900000000 ] - [ -0.0020246300000000, 0.0017251700000000, -0.0014148900000000 ] - [ 0.0354195900000000, 0.0000000000000000, 0.0353121800000000 ] - [ 0.0014083200000000, 0.0000000000000000, -0.0007395600000000 ] - [ 0.0012210700000000, 0.0000000000000000, -0.0074831200000000 ] - [ 0.0011483100000000, 0.0000000000000000, -0.0024356000000000 ] - [ 0.0014562300000000, 0.0000000000000000, 0.0028993800000000 ] - [ 0.0012086300000000, 0.0000000000000000, 0.0007302600000000 ] - [ 0.0010199100000000, 0.0000000000000000, -0.0025757900000000 ] - [ 0.0013369000000000, 0.0000000000000000, 0.0005805300000000 ] - [ -0.0012745400000000, 0.0007481700000000, -0.0006933400000000 ] - [ -0.0012745400000000, -0.0007481700000000, -0.0006933400000000 ] - [ -0.0013957000000000, -0.0001127200000000, -0.0011664200000000 ] - [ -0.0013957000000000, 0.0001127200000000, -0.0011664200000000 ] - [ 0.0021585000000000, 0.0009737100000000, -0.0010196400000000 ] - [ 0.0016452900000000, 0.0091535500000000, 0.0024881200000000 ] - [ 0.0023993900000000, 0.0028920400000000, -0.0005143200000000 ] - [ 0.0040656200000000, -0.0014653900000000, 0.0024130800000000 ] - [ 0.0016452900000000, -0.0091535500000000, 0.0024881200000000 ] - [ 0.0021585000000000, -0.0009737100000000, -0.0010196400000000 ] - [ 0.0040656200000000, 0.0014653900000000, 0.0024130800000000 ] - [ 0.0023993900000000, -0.0028920400000000, -0.0005143200000000 ] - [ -0.0118955700000000, 0.0000000000000000, -0.0900060000000000 ] - [ 0.0011472500000000, 0.0000000000000000, -0.0014454500000000 ] - [ -0.0042811100000000, 0.0000000000000000, 0.0010178500000000 ] - [ 0.0026941100000000, 0.0000000000000000, -0.0002577400000000 ] - [ 0.0005704400000000, -0.0003979100000000, -0.0001427300000000 ] - [ 0.0005704400000000, 0.0003979100000000, -0.0001427300000000 ] - [ 0.0004006100000000, -0.0002539400000000, 0.0031492900000000 ] - [ 0.0004006100000000, 0.0002539400000000, 0.0031492900000000 ] - [ 0.0012978900000000, -0.0014463100000000, -0.0001954000000000 ] - [ 0.0011720000000000, -0.0002274100000000, 0.0001144900000000 ] - [ 0.0019274500000000, -0.0031910100000000, 0.0013609600000000 ] - [ 0.0027389900000000, -0.0034151200000000, 0.0016727800000000 ] - [ 0.0036891600000000, -0.0005113500000000, -0.0026877600000000 ] - [ 0.0036891600000000, 0.0005113500000000, -0.0026877600000000 ] - [ 0.0015438400000000, -0.0003403400000000, -0.0010996400000000 ] - [ 0.0015438400000000, 0.0003403400000000, -0.0010996400000000 ] - [ -0.0051830800000000, -0.0031171900000000, -0.0071542200000000 ] - [ -0.0004442800000000, 0.0006050200000000, -0.0001446100000000 ] - [ -0.0001714000000000, 0.0000515900000000, 0.0019191600000000 ] - [ -0.0013050600000000, -0.0008977400000000, 0.0006621100000000 ] - [ -0.0063008100000000, 0.0000000000000000, 0.0005966300000000 ] - [ -0.0009909100000000, 0.0000000000000000, -0.0033190200000000 ] - [ -0.0005336600000000, 0.0000000000000000, 0.0035628200000000 ] - [ -0.0002893500000000, 0.0000000000000000, -0.0041236300000000 ] - [ 0.0011720000000000, 0.0002274100000000, 0.0001144900000000 ] - [ 0.0012978900000000, 0.0014463100000000, -0.0001954000000000 ] - [ 0.0027389900000000, 0.0034151200000000, 0.0016727800000000 ] - [ 0.0019274500000000, 0.0031910100000000, 0.0013609600000000 ] - [ 0.0019921300000000, 0.0018099400000000, -0.0047357300000000 ] - [ 0.0019921300000000, -0.0018099400000000, -0.0047357300000000 ] - [ 0.0010628000000000, -0.0003326200000000, 0.0003525400000000 ] - [ 0.0010628000000000, 0.0003326200000000, 0.0003525400000000 ] - [ 0.0088574800000000, 0.0000000000000000, 0.0156269800000000 ] - [ -0.0012265400000000, 0.0000000000000000, -0.0024882500000000 ] - [ -0.0076699800000000, 0.0000000000000000, 0.0121031800000000 ] - [ -0.0013666600000000, 0.0000000000000000, -0.0027098600000000 ] - [ -0.0010920100000000, 0.0015778600000000, -0.0066345100000000 ] - [ -0.0037980900000000, -0.0040372700000000, 0.0014534700000000 ] - [ -0.0010787600000000, 0.0001268400000000, 0.0027523400000000 ] - [ -0.0043396400000000, -0.0050524000000000, 0.0029575700000000 ] - [ -0.0051830800000000, 0.0031171900000000, -0.0071542200000000 ] - [ -0.0004442800000000, -0.0006050200000000, -0.0001446100000000 ] - [ -0.0001714000000000, -0.0000515900000000, 0.0019191600000000 ] - [ -0.0013050600000000, 0.0008977400000000, 0.0006621100000000 ] - [ -0.0010920100000000, -0.0015778600000000, -0.0066345100000000 ] - [ -0.0037980900000000, 0.0040372700000000, 0.0014534700000000 ] - [ -0.0010787600000000, -0.0001268400000000, 0.0027523400000000 ] - [ -0.0043396400000000, 0.0050524000000000, 0.0029575700000000 ] - [ 0.0025592700000000, -0.0009195100000000, 0.0017072000000000 ] - [ 0.0025592700000000, 0.0009195100000000, 0.0017072000000000 ] - [ 0.0004621600000000, 0.0041947500000000, 0.0064172100000000 ] - [ 0.0004621600000000, -0.0041947500000000, 0.0064172100000000 ] - [ 0.0014810000000000, 0.0000000000000000, -0.0004788900000000 ] - [ -0.0045752500000000, 0.0000000000000000, 0.0026279800000000 ] - [ -0.0046420800000000, 0.0000000000000000, 0.0042459400000000 ] - [ -0.0030041500000000, 0.0000000000000000, 0.0027407700000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001072200000000, 0.0022686800000000, 0.0037892200000000 ] - [ 0.0001277000000000, -0.0003498500000000, 0.0006571500000000 ] - [ 0.0023300700000000, 0.0022589800000000, -0.0097395000000000 ] - [ 0.0000282800000000, 0.0011217400000000, -0.0007600900000000 ] - [ -0.0008424400000000, 0.0007737100000000, -0.0007974300000000 ] - [ -0.0000278800000000, -0.0002893200000000, -0.0002964100000000 ] - [ -0.0000365000000000, 0.0003718700000000, 0.0006540400000000 ] - [ -0.0000706400000000, -0.0000034100000000, 0.0002653900000000 ] - [ -0.0001072200000000, -0.0022686800000000, 0.0037892200000000 ] - [ 0.0001277000000000, 0.0003498500000000, 0.0006571500000000 ] - [ 0.0023300700000000, -0.0022589800000000, -0.0097395000000000 ] - [ 0.0000282800000000, -0.0011217400000000, -0.0007600900000000 ] - [ -0.0008424400000000, -0.0007737100000000, -0.0007974300000000 ] - [ -0.0000278800000000, 0.0002893200000000, -0.0002964100000000 ] - [ -0.0000365000000000, -0.0003718700000000, 0.0006540400000000 ] - [ -0.0000706400000000, 0.0000034100000000, 0.0002653900000000 ] - [ 0.0003534800000000, -0.0009584100000000, -0.0004125300000000 ] - [ 0.0003534800000000, 0.0009584100000000, -0.0004125300000000 ] - [ -0.0018055300000000, 0.0002019400000000, 0.0022426100000000 ] - [ -0.0018055300000000, -0.0002019400000000, 0.0022426100000000 ] - [ 0.0026893000000000, 0.0006513300000000, -0.0022828600000000 ] - [ 0.0026893000000000, -0.0006513300000000, -0.0022828600000000 ] - [ -0.0003793600000000, -0.0018019600000000, 0.0012286800000000 ] - [ -0.0003793600000000, 0.0018019600000000, 0.0012286800000000 ] - [ 0.0026081000000000, 0.0000000000000000, 0.0037222300000000 ] - [ -0.0005812100000000, 0.0000000000000000, 0.0011376300000000 ] - [ -0.0040111800000000, 0.0000000000000000, -0.0016255700000000 ] - [ -0.0006318100000000, 0.0000000000000000, 0.0003750200000000 ] - [ 0.0164778500000000, 0.0000000000000000, -0.0196751300000000 ] - [ -0.0001187900000000, 0.0000000000000000, -0.0015184000000000 ] - [ 0.0030144900000000, 0.0000000000000000, 0.0040848900000000 ] - [ 0.0004472600000000, 0.0000000000000000, 0.0000736400000000 ] - [ 0.0004257500000000, -0.0035714800000000, -0.0030714000000000 ] - [ 0.0004257500000000, 0.0035714800000000, -0.0030714000000000 ] - [ 0.0001796700000000, 0.0017539200000000, 0.0021225400000000 ] - [ 0.0001796700000000, -0.0017539200000000, 0.0021225400000000 ] - [ -0.0350208900000000, 0.0000000000000000, -0.0359866700000000 ] - [ 0.0004320400000000, 0.0000000000000000, -0.0002225700000000 ] - [ 0.0006333200000000, 0.0000000000000000, 0.0062659100000000 ] - [ 0.0004873900000000, 0.0000000000000000, 0.0006155400000000 ] - [ 0.0003786700000000, 0.0000000000000000, -0.0015691100000000 ] - [ 0.0005778100000000, 0.0000000000000000, -0.0002335300000000 ] - [ 0.0009815800000000, 0.0000000000000000, 0.0024542800000000 ] - [ 0.0003662400000000, 0.0000000000000000, -0.0000550800000000 ] - [ -0.0006710200000000, -0.0006107500000000, 0.0006895400000000 ] - [ -0.0006710200000000, 0.0006107500000000, 0.0006895400000000 ] - [ -0.0007162500000000, 0.0000400200000000, -0.0004219300000000 ] - [ -0.0007162500000000, -0.0000400200000000, -0.0004219300000000 ] - [ -0.0000359600000000, 0.0019341100000000, 0.0000618100000000 ] - [ 0.0007757600000000, -0.0060171000000000, -0.0035907800000000 ] - [ -0.0005858400000000, -0.0002234600000000, -0.0001552800000000 ] - [ -0.0025514400000000, 0.0033709200000000, -0.0031895200000000 ] - [ 0.0007757600000000, 0.0060171000000000, -0.0035907800000000 ] - [ -0.0000359600000000, -0.0019341100000000, 0.0000618100000000 ] - [ -0.0025514400000000, -0.0033709200000000, -0.0031895200000000 ] - [ -0.0005858400000000, 0.0002234600000000, -0.0001552800000000 ] - [ 0.0088815200000000, 0.0000000000000000, 0.0858307100000000 ] - [ -0.0003948300000000, 0.0000000000000000, -0.0002776700000000 ] - [ -0.0001420500000000, 0.0000000000000000, -0.0038269200000000 ] - [ -0.0002637200000000, 0.0000000000000000, -0.0012783100000000 ] - [ 0.0003372800000000, 0.0002577000000000, 0.0005159200000000 ] - [ 0.0003372800000000, -0.0002577000000000, 0.0005159200000000 ] - [ 0.0006889700000000, 0.0001746500000000, -0.0005695900000000 ] - [ 0.0006889700000000, -0.0001746500000000, -0.0005695900000000 ] - [ -0.0000572900000000, 0.0002381300000000, 0.0004044100000000 ] - [ 0.0002140000000000, -0.0011858500000000, 0.0002160800000000 ] - [ 0.0006913700000000, -0.0009545000000000, 0.0003340200000000 ] - [ 0.0003459900000000, -0.0006679500000000, 0.0003529000000000 ] - [ 0.0005065900000000, 0.0004942800000000, -0.0009144800000000 ] - [ 0.0005065900000000, -0.0004942800000000, -0.0009144800000000 ] - [ -0.0000311500000000, 0.0000899900000000, -0.0009298600000000 ] - [ -0.0000311500000000, -0.0000899900000000, -0.0009298600000000 ] - [ 0.0007599000000000, -0.0030115300000000, 0.0038023500000000 ] - [ -0.0002014000000000, -0.0010061900000000, 0.0000939200000000 ] - [ -0.0006702500000000, -0.0007817700000000, -0.0017393500000000 ] - [ -0.0000890500000000, -0.0002371300000000, -0.0007626000000000 ] - [ 0.0052230500000000, 0.0000000000000000, -0.0038158800000000 ] - [ -0.0002408700000000, 0.0000000000000000, 0.0000763800000000 ] - [ -0.0008809500000000, 0.0000000000000000, 0.0004266200000000 ] - [ -0.0003847600000000, 0.0000000000000000, 0.0000158400000000 ] - [ 0.0002140000000000, 0.0011858500000000, 0.0002160800000000 ] - [ -0.0000572900000000, -0.0002381300000000, 0.0004044100000000 ] - [ 0.0003459900000000, 0.0006679500000000, 0.0003529000000000 ] - [ 0.0006913700000000, 0.0009545000000000, 0.0003340200000000 ] - [ -0.0010980000000000, -0.0017529400000000, 0.0032111600000000 ] - [ -0.0010980000000000, 0.0017529400000000, 0.0032111600000000 ] - [ -0.0000350500000000, 0.0002515600000000, -0.0021475900000000 ] - [ -0.0000350500000000, -0.0002515600000000, -0.0021475900000000 ] - [ -0.0097858400000000, 0.0000000000000000, -0.0115082800000000 ] - [ -0.0002869400000000, 0.0000000000000000, 0.0001210400000000 ] - [ 0.0068805900000000, 0.0000000000000000, -0.0081606000000000 ] - [ 0.0000293200000000, 0.0000000000000000, 0.0000017400000000 ] - [ 0.0003267300000000, -0.0021087900000000, 0.0064838100000000 ] - [ 0.0001826500000000, -0.0006154200000000, 0.0006385100000000 ] - [ 0.0002926700000000, -0.0009200500000000, -0.0027328200000000 ] - [ 0.0000773100000000, -0.0009884900000000, -0.0003072900000000 ] - [ 0.0007599000000000, 0.0030115300000000, 0.0038023500000000 ] - [ -0.0002014000000000, 0.0010061900000000, 0.0000939200000000 ] - [ -0.0006702500000000, 0.0007817700000000, -0.0017393500000000 ] - [ -0.0000890500000000, 0.0002371300000000, -0.0007626000000000 ] - [ 0.0003267300000000, 0.0021087900000000, 0.0064838100000000 ] - [ 0.0001826500000000, 0.0006154200000000, 0.0006385100000000 ] - [ 0.0002926700000000, 0.0009200500000000, -0.0027328200000000 ] - [ 0.0000773100000000, 0.0009884900000000, -0.0003072900000000 ] - [ -0.0005245000000000, 0.0012452400000000, 0.0011456300000000 ] - [ -0.0005245000000000, -0.0012452400000000, 0.0011456300000000 ] - [ 0.0017705100000000, -0.0041754700000000, -0.0032679100000000 ] - [ 0.0017705100000000, 0.0041754700000000, -0.0032679100000000 ] - [ 0.0009213800000000, 0.0000000000000000, 0.0018210700000000 ] - [ -0.0000596300000000, 0.0000000000000000, 0.0010867500000000 ] - [ -0.0006568400000000, 0.0000000000000000, -0.0007194000000000 ] - [ -0.0000148100000000, 0.0000000000000000, 0.0007229400000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005431400000000, 0.0004200200000000, 0.0000609600000000 ] - [ -0.0011815700000000, -0.0010597700000000, 0.0013792600000000 ] - [ -0.0005480700000000, 0.0003569600000000, -0.0002816000000000 ] - [ -0.0022395400000000, -0.0001296500000000, -0.0012871000000000 ] - [ 0.0006631100000000, -0.0008357600000000, -0.0001849900000000 ] - [ 0.0092220800000000, -0.0012271900000000, 0.0005661600000000 ] - [ 0.0005524900000000, -0.0003942300000000, -0.0000072100000000 ] - [ 0.0020316100000000, 0.0014770600000000, 0.0010811700000000 ] - [ -0.0011815700000000, 0.0010597700000000, 0.0013792600000000 ] - [ -0.0005431400000000, -0.0004200200000000, 0.0000609600000000 ] - [ -0.0022395400000000, 0.0001296500000000, -0.0012871000000000 ] - [ -0.0005480700000000, -0.0003569600000000, -0.0002816000000000 ] - [ 0.0092220800000000, 0.0012271900000000, 0.0005661600000000 ] - [ 0.0006631100000000, 0.0008357600000000, -0.0001849900000000 ] - [ 0.0020316100000000, -0.0014770600000000, 0.0010811700000000 ] - [ 0.0005524900000000, 0.0003942300000000, -0.0000072100000000 ] - [ 0.0137224400000000, 0.0000000000000000, -0.0016708800000000 ] - [ 0.0013498900000000, 0.0000000000000000, 0.0002815600000000 ] - [ 0.0005031200000000, 0.0000000000000000, -0.0011710900000000 ] - [ 0.0009861800000000, 0.0000000000000000, 0.0000966900000000 ] - [ -0.0098460000000000, 0.0000000000000000, 0.0024275800000000 ] - [ 0.0000992100000000, 0.0000000000000000, 0.0006696900000000 ] - [ -0.0025812200000000, 0.0000000000000000, -0.0006309700000000 ] - [ 0.0002841100000000, 0.0000000000000000, -0.0002730000000000 ] - [ 0.0005345300000000, 0.0016849400000000, 0.0008996500000000 ] - [ 0.0005345300000000, -0.0016849400000000, 0.0008996500000000 ] - [ 0.0019750500000000, 0.0039224600000000, -0.0013109200000000 ] - [ 0.0019750500000000, -0.0039224600000000, -0.0013109200000000 ] - [ -0.0042545700000000, -0.0009498400000000, -0.0008555700000000 ] - [ -0.0042545700000000, 0.0009498400000000, -0.0008555700000000 ] - [ -0.0021894000000000, -0.0005479200000000, 0.0005953400000000 ] - [ -0.0021894000000000, 0.0005479200000000, 0.0005953400000000 ] - [ -0.0050218600000000, 0.0000000000000000, -0.0023481700000000 ] - [ -0.0011361600000000, 0.0000000000000000, -0.0005784600000000 ] - [ -0.0020804900000000, 0.0000000000000000, -0.0003761200000000 ] - [ -0.0009597400000000, 0.0000000000000000, -0.0007391200000000 ] - [ -0.0014669400000000, 0.0031835200000000, 0.0016845700000000 ] - [ -0.0014669400000000, -0.0031835200000000, 0.0016845700000000 ] - [ -0.0000280100000000, 0.0003518000000000, 0.0007524400000000 ] - [ -0.0000280100000000, -0.0003518000000000, 0.0007524400000000 ] - [ 0.0014319800000000, -0.0030607200000000, 0.0004072400000000 ] - [ 0.0014319800000000, 0.0030607200000000, 0.0004072400000000 ] - [ 0.0010175400000000, -0.0002238000000000, -0.0020264200000000 ] - [ 0.0010175400000000, 0.0002238000000000, -0.0020264200000000 ] - [ 0.0049484200000000, 0.0000000000000000, 0.0011060500000000 ] - [ 0.0002035400000000, 0.0000000000000000, 0.0008244200000000 ] - [ 0.0154471400000000, 0.0000000000000000, 0.0034429800000000 ] - [ 0.0001891200000000, 0.0000000000000000, 0.0012573300000000 ] - [ 0.0018096800000000, 0.0012546700000000, -0.0001001900000000 ] - [ 0.0001823600000000, 0.0006832400000000, -0.0000189000000000 ] - [ 0.0013227100000000, -0.0001305400000000, -0.0009238800000000 ] - [ -0.0000600900000000, 0.0002768700000000, -0.0000815500000000 ] - [ 0.0018096800000000, -0.0012546700000000, -0.0001001900000000 ] - [ 0.0001823600000000, -0.0006832400000000, -0.0000189000000000 ] - [ 0.0013227100000000, 0.0001305400000000, -0.0009238800000000 ] - [ -0.0000600900000000, -0.0002768700000000, -0.0000815500000000 ] - [ 0.0009241400000000, -0.0006368900000000, -0.0008292800000000 ] - [ 0.0009241400000000, 0.0006368900000000, -0.0008292800000000 ] - [ -0.0005082300000000, -0.0002329600000000, -0.0011644300000000 ] - [ -0.0005082300000000, 0.0002329600000000, -0.0011644300000000 ] - [ -0.0544176400000000, 0.0000000000000000, 0.0007239400000000 ] - [ -0.0004840300000000, 0.0000000000000000, -0.0006046900000000 ] - [ -0.0017187800000000, 0.0000000000000000, -0.0007018400000000 ] - [ -0.0003131200000000, 0.0000000000000000, -0.0002089200000000 ] - [ -0.0061450200000000, -0.0035158100000000, -0.0039369700000000 ] - [ -0.0012376500000000, -0.0000871500000000, 0.0002555400000000 ] - [ -0.0032813700000000, -0.0019671200000000, 0.0038552500000000 ] - [ -0.0010954600000000, 0.0001259400000000, 0.0003519900000000 ] - [ 0.0013175200000000, 0.0000000000000000, 0.0063898300000000 ] - [ 0.0011483800000000, 0.0000000000000000, -0.0005414200000000 ] - [ 0.0044154100000000, 0.0000000000000000, -0.0102545900000000 ] - [ 0.0011289400000000, 0.0000000000000000, -0.0008150100000000 ] - [ 0.0006973000000000, 0.0009187600000000, -0.0000231000000000 ] - [ 0.0045614500000000, -0.0048673100000000, -0.0006178200000000 ] - [ 0.0005803400000000, 0.0000735700000000, 0.0001389100000000 ] - [ 0.0007617700000000, -0.0005988300000000, 0.0000013900000000 ] - [ 0.0013400400000000, 0.0024511900000000, 0.0022788500000000 ] - [ 0.0013400400000000, -0.0024511900000000, 0.0022788500000000 ] - [ -0.0004328500000000, 0.0007143200000000, -0.0005036400000000 ] - [ -0.0004328500000000, -0.0007143200000000, -0.0005036400000000 ] - [ -0.0061450200000000, 0.0035158100000000, -0.0039369700000000 ] - [ -0.0012376500000000, 0.0000871500000000, 0.0002555400000000 ] - [ -0.0032813700000000, 0.0019671200000000, 0.0038552500000000 ] - [ -0.0010954600000000, -0.0001259400000000, 0.0003519900000000 ] - [ 0.0030758900000000, 0.0000000000000000, 0.0015464600000000 ] - [ 0.0007485400000000, 0.0000000000000000, 0.0001699600000000 ] - [ 0.0014284700000000, 0.0000000000000000, -0.0000760700000000 ] - [ 0.0005371500000000, 0.0000000000000000, 0.0000080200000000 ] - [ 0.0002602100000000, -0.0009238300000000, -0.0010536200000000 ] - [ 0.0002602100000000, 0.0009238300000000, -0.0010536200000000 ] - [ 0.0001857700000000, -0.0002912800000000, -0.0001203100000000 ] - [ 0.0001857700000000, 0.0002912800000000, -0.0001203100000000 ] - [ 0.0004094300000000, -0.0018166800000000, 0.0002967300000000 ] - [ 0.0043256200000000, 0.0069598900000000, 0.0025035800000000 ] - [ 0.0005498300000000, -0.0007299700000000, 0.0000747900000000 ] - [ 0.0007470300000000, 0.0001017100000000, -0.0000161900000000 ] - [ 0.0045614500000000, 0.0048673100000000, -0.0006178200000000 ] - [ 0.0006973000000000, -0.0009187600000000, -0.0000231000000000 ] - [ 0.0007617700000000, 0.0005988300000000, 0.0000013900000000 ] - [ 0.0005803400000000, -0.0000735700000000, 0.0001389100000000 ] - [ 0.0043256200000000, -0.0069598900000000, 0.0025035800000000 ] - [ 0.0004094300000000, 0.0018166800000000, 0.0002967300000000 ] - [ 0.0007470300000000, -0.0001017100000000, -0.0000161900000000 ] - [ 0.0005498300000000, 0.0007299700000000, 0.0000747900000000 ] - [ 0.0129489700000000, 0.0000000000000000, -0.0047627400000000 ] - [ 0.0018100100000000, 0.0000000000000000, 0.0008208100000000 ] - [ 0.0028299000000000, 0.0000000000000000, 0.0014074700000000 ] - [ 0.0018481300000000, 0.0000000000000000, 0.0010095900000000 ] - [ -0.0044753400000000, 0.0018751000000000, -0.0005673500000000 ] - [ -0.0044753400000000, -0.0018751000000000, -0.0005673500000000 ] - [ -0.0026045200000000, 0.0001120100000000, 0.0005126000000000 ] - [ -0.0026045200000000, -0.0001120100000000, 0.0005126000000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005417700000000, -0.0003971600000000, -0.0000998700000000 ] - [ 0.0011253200000000, 0.0010972500000000, -0.0013059500000000 ] - [ 0.0005955700000000, -0.0003729500000000, 0.0002383000000000 ] - [ 0.0022627400000000, -0.0000035300000000, 0.0012465900000000 ] - [ -0.0007133400000000, 0.0008436300000000, 0.0001162400000000 ] - [ -0.0092694700000000, 0.0015236200000000, -0.0007210500000000 ] - [ -0.0005732000000000, 0.0002457800000000, -0.0000648800000000 ] - [ -0.0021307600000000, -0.0015112700000000, -0.0011738100000000 ] - [ 0.0011253200000000, -0.0010972500000000, -0.0013059500000000 ] - [ 0.0005417700000000, 0.0003971600000000, -0.0000998700000000 ] - [ 0.0022627400000000, 0.0000035300000000, 0.0012465900000000 ] - [ 0.0005955700000000, 0.0003729500000000, 0.0002383000000000 ] - [ -0.0092694700000000, -0.0015236200000000, -0.0007210500000000 ] - [ -0.0007133400000000, -0.0008436300000000, 0.0001162400000000 ] - [ -0.0021307600000000, 0.0015112700000000, -0.0011738100000000 ] - [ -0.0005732000000000, -0.0002457800000000, -0.0000648800000000 ] - [ -0.0115277400000000, 0.0000000000000000, 0.0018298100000000 ] - [ -0.0005054900000000, 0.0000000000000000, 0.0003040000000000 ] - [ 0.0005607700000000, 0.0000000000000000, 0.0018318600000000 ] - [ -0.0000704600000000, 0.0000000000000000, 0.0006559800000000 ] - [ 0.0110556500000000, 0.0000000000000000, -0.0033675700000000 ] - [ 0.0008555700000000, 0.0000000000000000, -0.0010528400000000 ] - [ 0.0033348800000000, 0.0000000000000000, 0.0000451600000000 ] - [ 0.0007221800000000, 0.0000000000000000, -0.0005369300000000 ] - [ -0.0013195700000000, -0.0015490500000000, -0.0002642900000000 ] - [ -0.0013195700000000, 0.0015490500000000, -0.0002642900000000 ] - [ -0.0028771900000000, -0.0038420000000000, 0.0018426000000000 ] - [ -0.0028771900000000, 0.0038420000000000, 0.0018426000000000 ] - [ 0.0031529000000000, 0.0010664400000000, 0.0001582900000000 ] - [ 0.0031529000000000, -0.0010664400000000, 0.0001582900000000 ] - [ 0.0010744600000000, 0.0005719000000000, -0.0011247000000000 ] - [ 0.0010744600000000, -0.0005719000000000, -0.0011247000000000 ] - [ 0.0040402100000000, 0.0000000000000000, 0.0014709500000000 ] - [ 0.0001666400000000, 0.0000000000000000, -0.0002995800000000 ] - [ 0.0010440900000000, 0.0000000000000000, -0.0005645100000000 ] - [ -0.0000138300000000, 0.0000000000000000, -0.0002098400000000 ] - [ 0.0024394500000000, -0.0031552100000000, -0.0007954100000000 ] - [ 0.0024394500000000, 0.0031552100000000, -0.0007954100000000 ] - [ 0.0009791000000000, -0.0003234200000000, 0.0002809300000000 ] - [ 0.0009791000000000, 0.0003234200000000, 0.0002809300000000 ] - [ -0.0004798900000000, 0.0030616600000000, -0.0013888100000000 ] - [ -0.0004798900000000, -0.0030616600000000, -0.0013888100000000 ] - [ -0.0001360600000000, 0.0002589500000000, 0.0011371900000000 ] - [ -0.0001360600000000, -0.0002589500000000, 0.0011371900000000 ] - [ -0.0058043900000000, 0.0000000000000000, -0.0000350900000000 ] - [ -0.0011561300000000, 0.0000000000000000, 0.0001188200000000 ] - [ -0.0164247500000000, 0.0000000000000000, -0.0029910300000000 ] - [ -0.0011825600000000, 0.0000000000000000, -0.0001821200000000 ] - [ -0.0022118400000000, -0.0000904400000000, -0.0002864000000000 ] - [ -0.0005398100000000, 0.0004379400000000, -0.0003418600000000 ] - [ -0.0016615300000000, 0.0012883300000000, 0.0004713300000000 ] - [ -0.0004192900000000, 0.0007023600000000, -0.0002021200000000 ] - [ -0.0022118400000000, 0.0000904400000000, -0.0002864000000000 ] - [ -0.0005398100000000, -0.0004379400000000, -0.0003418600000000 ] - [ -0.0016615300000000, -0.0012883300000000, 0.0004713300000000 ] - [ -0.0004192900000000, -0.0007023600000000, -0.0002021200000000 ] - [ -0.0025147400000000, 0.0006426100000000, -0.0007898800000000 ] - [ -0.0025147400000000, -0.0006426100000000, -0.0007898800000000 ] - [ -0.0010110200000000, 0.0002620500000000, -0.0004374500000000 ] - [ -0.0010110200000000, -0.0002620500000000, -0.0004374500000000 ] - [ 0.0540188200000000, 0.0000000000000000, 0.0006346800000000 ] - [ 0.0009192800000000, 0.0000000000000000, 0.0001055100000000 ] - [ 0.0021567500000000, 0.0000000000000000, 0.0002798900000000 ] - [ 0.0006899200000000, 0.0000000000000000, 0.0000007600000000 ] - [ 0.0056120200000000, 0.0024745200000000, 0.0042863400000000 ] - [ 0.0007701600000000, -0.0010345500000000, 0.0001036000000000 ] - [ 0.0027661600000000, 0.0009430400000000, -0.0035587800000000 ] - [ 0.0006822600000000, -0.0013129500000000, 0.0000673800000000 ] - [ 0.0002148500000000, 0.0000000000000000, -0.0080376200000000 ] - [ 0.0005278200000000, 0.0000000000000000, -0.0011456800000000 ] - [ -0.0027623300000000, 0.0000000000000000, 0.0086279500000000 ] - [ 0.0005642000000000, 0.0000000000000000, -0.0008300600000000 ] - [ -0.0002483100000000, -0.0019545400000000, -0.0002979500000000 ] - [ -0.0041462000000000, 0.0038777000000000, 0.0002765900000000 ] - [ -0.0001703300000000, -0.0011802700000000, -0.0005288900000000 ] - [ -0.0002496200000000, -0.0003983700000000, -0.0003596100000000 ] - [ -0.0017695800000000, -0.0024151900000000, -0.0019336400000000 ] - [ -0.0017695800000000, 0.0024151900000000, -0.0019336400000000 ] - [ -0.0000249400000000, -0.0007387600000000, 0.0008138600000000 ] - [ -0.0000249400000000, 0.0007387600000000, 0.0008138600000000 ] - [ 0.0056120200000000, -0.0024745200000000, 0.0042863400000000 ] - [ 0.0007701600000000, 0.0010345500000000, 0.0001036000000000 ] - [ 0.0027661600000000, -0.0009430400000000, -0.0035587800000000 ] - [ 0.0006822600000000, 0.0013129500000000, 0.0000673800000000 ] - [ -0.0026319500000000, 0.0000000000000000, -0.0012358900000000 ] - [ -0.0002823400000000, 0.0000000000000000, 0.0000317600000000 ] - [ -0.0010539400000000, 0.0000000000000000, 0.0005321600000000 ] - [ -0.0001617500000000, 0.0000000000000000, 0.0000265900000000 ] - [ -0.0006552800000000, 0.0009230900000000, 0.0008322100000000 ] - [ -0.0006552800000000, -0.0009230900000000, 0.0008322100000000 ] - [ -0.0006585800000000, 0.0003244000000000, -0.0003775000000000 ] - [ -0.0006585800000000, -0.0003244000000000, -0.0003775000000000 ] - [ -0.0000474400000000, 0.0006003500000000, 0.0001036100000000 ] - [ -0.0039151000000000, -0.0080685100000000, -0.0020958500000000 ] - [ -0.0001664500000000, -0.0004421000000000, 0.0003283400000000 ] - [ -0.0002547400000000, -0.0011854500000000, 0.0003715000000000 ] - [ -0.0041462000000000, -0.0038777000000000, 0.0002765900000000 ] - [ -0.0002483100000000, 0.0019545400000000, -0.0002979500000000 ] - [ -0.0002496200000000, 0.0003983700000000, -0.0003596100000000 ] - [ -0.0001703300000000, 0.0011802700000000, -0.0005288900000000 ] - [ -0.0039151000000000, 0.0080685100000000, -0.0020958500000000 ] - [ -0.0000474400000000, -0.0006003500000000, 0.0001036100000000 ] - [ -0.0002547400000000, 0.0011854500000000, 0.0003715000000000 ] - [ -0.0001664500000000, 0.0004421000000000, 0.0003283400000000 ] - [ -0.0113590300000000, 0.0000000000000000, 0.0063297700000000 ] - [ -0.0003409600000000, 0.0000000000000000, 0.0008834700000000 ] - [ -0.0011431600000000, 0.0000000000000000, 0.0002385700000000 ] - [ -0.0002063200000000, 0.0000000000000000, 0.0007439500000000 ] - [ 0.0028889800000000, -0.0018454300000000, 0.0022251500000000 ] - [ 0.0028889800000000, 0.0018454300000000, 0.0022251500000000 ] - [ 0.0011510800000000, -0.0001080300000000, 0.0011472200000000 ] - [ 0.0011510800000000, 0.0001080300000000, 0.0011472200000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000919700000000, -0.0005559400000000, -0.0000688400000000 ] - [ -0.0001832100000000, 0.0005594100000000, 0.0000829300000000 ] - [ 0.0002356000000000, -0.0008075300000000, 0.0002149700000000 ] - [ -0.0006346100000000, 0.0008703300000000, -0.0004989000000000 ] - [ 0.0000475800000000, -0.0027968900000000, -0.0008928500000000 ] - [ -0.0029320400000000, 0.0130092300000000, -0.0032687400000000 ] - [ 0.0000229500000000, -0.0010163100000000, 0.0001951300000000 ] - [ 0.0010605600000000, 0.0008973400000000, -0.0009680400000000 ] - [ 0.0001850900000000, 0.0005481000000000, -0.0000885900000000 ] - [ -0.0000909600000000, -0.0005531700000000, 0.0000684400000000 ] - [ 0.0006371200000000, 0.0008644400000000, 0.0004974100000000 ] - [ -0.0002330400000000, -0.0008054500000000, -0.0002163900000000 ] - [ 0.0025526200000000, 0.0125070200000000, 0.0028166700000000 ] - [ -0.0000475600000000, -0.0028091000000000, 0.0008993500000000 ] - [ -0.0010675600000000, 0.0008746800000000, 0.0009841900000000 ] - [ -0.0000233900000000, -0.0010114100000000, -0.0001984900000000 ] - [ 0.0001988800000000, 0.0102488100000000, 0.0006991900000000 ] - [ 0.0002214400000000, -0.0021864200000000, 0.0006967100000000 ] - [ 0.0002396900000000, 0.0048383300000000, 0.0007097800000000 ] - [ 0.0002227800000000, -0.0016439500000000, 0.0006873100000000 ] - [ 0.0002035600000000, 0.0047309800000000, -0.0007020100000000 ] - [ 0.0002276500000000, -0.0023300900000000, -0.0006915100000000 ] - [ 0.0002314100000000, 0.0018945500000000, -0.0006867400000000 ] - [ 0.0002254800000000, -0.0018434400000000, -0.0006893400000000 ] - [ 0.0006050100000000, -0.0012422800000000, -0.0001353700000000 ] - [ -0.0010635000000000, -0.0012334800000000, 0.0015211400000000 ] - [ 0.0041035700000000, -0.0054110400000000, 0.0034526100000000 ] - [ -0.0045896300000000, -0.0054043900000000, -0.0021135700000000 ] - [ -0.0022713200000000, -0.0007022400000000, -0.0012711300000000 ] - [ 0.0018425500000000, -0.0006921000000000, -0.0001115300000000 ] - [ -0.0009526600000000, -0.0000428700000000, -0.0005002000000000 ] - [ 0.0005068200000000, -0.0000327700000000, -0.0008810900000000 ] - [ -0.0004852100000000, 0.0012494600000000, -0.0001313400000000 ] - [ -0.0004932900000000, -0.0010451500000000, -0.0001332100000000 ] - [ -0.0004941700000000, 0.0007735400000000, -0.0001341300000000 ] - [ -0.0004942200000000, -0.0007008800000000, -0.0001331000000000 ] - [ 0.0010499000000000, -0.0011047600000000, -0.0005162700000000 ] - [ -0.0000586100000000, -0.0010980200000000, 0.0007852500000000 ] - [ 0.0006884900000000, -0.0001915800000000, 0.0006484600000000 ] - [ 0.0003027600000000, -0.0001872000000000, -0.0003802000000000 ] - [ -0.0026438500000000, -0.0018107300000000, 0.0018506600000000 ] - [ 0.0036607300000000, -0.0018127500000000, -0.0021404800000000 ] - [ 0.0001899500000000, 0.0000605200000000, -0.0020495400000000 ] - [ 0.0007969500000000, 0.0000652700000000, 0.0017970800000000 ] - [ -0.0005013800000000, 0.0041818800000000, 0.0001415400000000 ] - [ -0.0004972600000000, -0.0012252500000000, 0.0001362400000000 ] - [ -0.0004796100000000, 0.0150010900000000, -0.0002089800000000 ] - [ -0.0004957500000000, -0.0019959300000000, 0.0001288800000000 ] - [ -0.0002407300000000, -0.0002809300000000, -0.0005247900000000 ] - [ 0.0003546600000000, 0.0019479500000000, 0.0000432700000000 ] - [ 0.0000427300000000, -0.0000274800000000, -0.0000996700000000 ] - [ 0.0001125400000000, 0.0015151100000000, -0.0002125800000000 ] - [ 0.0003441600000000, -0.0018536600000000, 0.0000916700000000 ] - [ -0.0002430600000000, 0.0003639400000000, -0.0004810800000000 ] - [ 0.0000701600000000, -0.0016010600000000, -0.0003350300000000 ] - [ -0.0000060300000000, -0.0000606200000000, -0.0002183700000000 ] - [ -0.0003307000000000, 0.0003185400000000, -0.0011131900000000 ] - [ 0.0000044800000000, 0.0003138000000000, -0.0005981600000000 ] - [ -0.0001662200000000, 0.0000366400000000, -0.0010292900000000 ] - [ -0.0001576200000000, 0.0000322800000000, -0.0006826100000000 ] - [ 0.0006738200000000, -0.0555056900000000, 0.0008599200000000 ] - [ 0.0002458400000000, 0.0017535000000000, 0.0000174700000000 ] - [ 0.0002455200000000, -0.0015405800000000, 0.0000047200000000 ] - [ 0.0002440400000000, 0.0007114700000000, 0.0000108700000000 ] - [ -0.0021311800000000, -0.0024398700000000, 0.0048410200000000 ] - [ 0.0002138100000000, 0.0005112400000000, 0.0000755000000000 ] - [ -0.0025062000000000, -0.0007600800000000, -0.0074765600000000 ] - [ -0.0000669500000000, 0.0011880800000000, 0.0008585100000000 ] - [ 0.0001568100000000, -0.0050463500000000, -0.0008605200000000 ] - [ 0.0001620600000000, 0.0015077300000000, -0.0008606400000000 ] - [ 0.0001938200000000, -0.0037561700000000, -0.0008892500000000 ] - [ 0.0001656900000000, 0.0009204400000000, -0.0008565500000000 ] - [ 0.0011552100000000, 0.0010139300000000, -0.0004097500000000 ] - [ -0.0041942600000000, -0.0007800900000000, 0.0012680200000000 ] - [ 0.0003386100000000, 0.0000769000000000, 0.0000805000000000 ] - [ -0.0005081500000000, -0.0015700300000000, -0.0002876400000000 ] - [ 0.0021621600000000, 0.0033169300000000, 0.0028105600000000 ] - [ -0.0026742400000000, 0.0033441500000000, -0.0028528900000000 ] - [ 0.0004958600000000, 0.0002847900000000, -0.0012389100000000 ] - [ -0.0009866800000000, 0.0002781700000000, 0.0012224900000000 ] - [ 0.0022703500000000, -0.0008878800000000, -0.0044158900000000 ] - [ -0.0000977600000000, 0.0020923500000000, 0.0003556700000000 ] - [ 0.0026068000000000, 0.0007681500000000, 0.0079140900000000 ] - [ 0.0001774800000000, 0.0027648300000000, -0.0004208800000000 ] - [ 0.0002431300000000, -0.0009615400000000, -0.0000134800000000 ] - [ 0.0002434900000000, 0.0006998300000000, -0.0000150200000000 ] - [ 0.0002432500000000, -0.0005062400000000, -0.0000127900000000 ] - [ 0.0002433000000000, 0.0004650000000000, -0.0000181800000000 ] - [ -0.0005693700000000, 0.0002193600000000, 0.0004732700000000 ] - [ 0.0000800200000000, 0.0002138500000000, -0.0004458600000000 ] - [ -0.0011731400000000, 0.0002184600000000, -0.0004931400000000 ] - [ 0.0006842300000000, 0.0002134900000000, 0.0005218400000000 ] - [ -0.0004804400000000, 0.0005941700000000, 0.0007544300000000 ] - [ 0.0031051200000000, -0.0007886500000000, -0.0008503200000000 ] - [ -0.0001544800000000, -0.0001368700000000, 0.0004046800000000 ] - [ 0.0002836200000000, -0.0015049700000000, 0.0000830000000000 ] - [ 0.0040628800000000, 0.0008144200000000, -0.0016894100000000 ] - [ -0.0012748600000000, 0.0025939600000000, -0.0000225300000000 ] - [ 0.0003932300000000, 0.0000154200000000, -0.0001587400000000 ] - [ -0.0004535200000000, 0.0016536400000000, -0.0005206000000000 ] - [ -0.0032015600000000, 0.0008130500000000, 0.0012747000000000 ] - [ 0.0003690500000000, 0.0021658000000000, -0.0003190000000000 ] - [ -0.0003940700000000, 0.0000774900000000, 0.0003452300000000 ] - [ 0.0000422100000000, 0.0014379600000000, 0.0000308000000000 ] - [ 0.0001297200000000, -0.0002091700000000, 0.0008703400000000 ] - [ 0.0001576900000000, 0.0005825100000000, 0.0008552800000000 ] - [ 0.0001570000000000, -0.0007990400000000, 0.0008569100000000 ] - [ 0.0001604900000000, 0.0005829700000000, 0.0008563000000000 ] - [ 0.0010473300000000, 0.0066317600000000, -0.0008746500000000 ] - [ -0.0013765300000000, 0.0067073400000000, 0.0026115700000000 ] - [ -0.0001111100000000, 0.0001885600000000, 0.0011042600000000 ] - [ -0.0002018300000000, 0.0001851700000000, 0.0005977200000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000915700000000, -0.0001301600000000, -0.0005198600000000 ] - [ -0.0000122700000000, 0.0007947100000000, -0.0015658100000000 ] - [ -0.0001609100000000, 0.0001210400000000, 0.0005283200000000 ] - [ -0.0000714000000000, -0.0001579500000000, 0.0013945100000000 ] - [ 0.0000830500000000, -0.0005664600000000, 0.0008094900000000 ] - [ 0.0014282600000000, -0.0020675500000000, 0.0104739800000000 ] - [ 0.0000876500000000, 0.0005776500000000, -0.0005944800000000 ] - [ 0.0016933000000000, -0.0035003100000000, -0.0046623000000000 ] - [ -0.0000122700000000, -0.0007947100000000, -0.0015658100000000 ] - [ 0.0000915700000000, 0.0001301600000000, -0.0005198600000000 ] - [ -0.0000714000000000, 0.0001579500000000, 0.0013945100000000 ] - [ -0.0001609100000000, -0.0001210400000000, 0.0005283200000000 ] - [ 0.0014282600000000, 0.0020675500000000, 0.0104739800000000 ] - [ 0.0000830500000000, 0.0005664600000000, 0.0008094900000000 ] - [ 0.0016933000000000, 0.0035003100000000, -0.0046623000000000 ] - [ 0.0000876500000000, -0.0005776500000000, -0.0005944800000000 ] - [ 0.0008131200000000, 0.0000000000000000, 0.0077612900000000 ] - [ 0.0002515400000000, 0.0000000000000000, 0.0010278400000000 ] - [ -0.0053253000000000, 0.0000000000000000, -0.0059327300000000 ] - [ -0.0000503000000000, 0.0000000000000000, -0.0005468800000000 ] - [ 0.0068431900000000, 0.0000000000000000, 0.0049746200000000 ] - [ 0.0005606500000000, 0.0000000000000000, 0.0003440400000000 ] - [ -0.0020568600000000, 0.0000000000000000, -0.0039478500000000 ] - [ 0.0000039300000000, 0.0000000000000000, -0.0012858300000000 ] - [ 0.0007565500000000, -0.0019072800000000, -0.0030857800000000 ] - [ 0.0007565500000000, 0.0019072800000000, -0.0030857800000000 ] - [ -0.0026428600000000, 0.0047188600000000, 0.0049575700000000 ] - [ -0.0026428600000000, -0.0047188600000000, 0.0049575700000000 ] - [ -0.0005107400000000, -0.0005646600000000, 0.0005372600000000 ] - [ -0.0005107400000000, 0.0005646600000000, 0.0005372600000000 ] - [ 0.0002212700000000, 0.0006469000000000, -0.0007689900000000 ] - [ 0.0002212700000000, -0.0006469000000000, -0.0007689900000000 ] - [ 0.0010110400000000, 0.0000000000000000, 0.0015271100000000 ] - [ -0.0005724700000000, 0.0000000000000000, 0.0000603900000000 ] - [ -0.0007075000000000, 0.0000000000000000, -0.0011166500000000 ] - [ -0.0005253700000000, 0.0000000000000000, 0.0000531900000000 ] - [ 0.0009049700000000, -0.0011034600000000, 0.0003320700000000 ] - [ 0.0009049700000000, 0.0011034600000000, 0.0003320700000000 ] - [ -0.0000962900000000, 0.0007976700000000, -0.0007337600000000 ] - [ -0.0000962900000000, -0.0007976700000000, -0.0007337600000000 ] - [ 0.0010275900000000, 0.0008135000000000, 0.0014024700000000 ] - [ 0.0010275900000000, -0.0008135000000000, 0.0014024700000000 ] - [ 0.0004039000000000, -0.0001138300000000, -0.0018129800000000 ] - [ 0.0004039000000000, 0.0001138300000000, -0.0018129800000000 ] - [ -0.0005025100000000, 0.0000000000000000, -0.0092953900000000 ] - [ -0.0007767800000000, 0.0000000000000000, -0.0004605300000000 ] - [ -0.0023480700000000, 0.0000000000000000, 0.1439798200000000 ] - [ -0.0001336000000000, 0.0000000000000000, 0.0004621500000000 ] - [ -0.0001404500000000, 0.0005583400000000, -0.0003505300000000 ] - [ -0.0001472100000000, 0.0008571100000000, 0.0000993300000000 ] - [ -0.0004725800000000, 0.0020536500000000, -0.0000606500000000 ] - [ 0.0003121200000000, 0.0016540800000000, -0.0006812900000000 ] - [ -0.0001404500000000, -0.0005583400000000, -0.0003505300000000 ] - [ -0.0001472100000000, -0.0008571100000000, 0.0000993300000000 ] - [ -0.0004725800000000, -0.0020536500000000, -0.0000606500000000 ] - [ 0.0003121200000000, -0.0016540800000000, -0.0006812900000000 ] - [ -0.0009098500000000, 0.0001894600000000, -0.0014375800000000 ] - [ -0.0009098500000000, -0.0001894600000000, -0.0014375800000000 ] - [ 0.0001952500000000, 0.0000238100000000, 0.0001746900000000 ] - [ 0.0001952500000000, -0.0000238100000000, 0.0001746900000000 ] - [ 0.0004301000000000, 0.0000000000000000, -0.2182369100000000 ] - [ 0.0000205300000000, 0.0000000000000000, -0.0017176800000000 ] - [ -0.0001311200000000, 0.0000000000000000, 0.0037785400000000 ] - [ 0.0000723400000000, 0.0000000000000000, 0.0016983200000000 ] - [ -0.0016234600000000, 0.0027485500000000, 0.0094875700000000 ] - [ -0.0001759600000000, -0.0012689500000000, -0.0003258000000000 ] - [ 0.0062167400000000, -0.0113680300000000, 0.0120802900000000 ] - [ 0.0002587200000000, -0.0011779500000000, 0.0009679200000000 ] - [ 0.0039637900000000, 0.0000000000000000, 0.0081591800000000 ] - [ 0.0014086100000000, 0.0000000000000000, -0.0011487100000000 ] - [ -0.0115590300000000, 0.0000000000000000, 0.0103659800000000 ] - [ -0.0006592600000000, 0.0000000000000000, -0.0003818600000000 ] - [ 0.0000019000000000, -0.0009456700000000, -0.0006850900000000 ] - [ 0.0008534800000000, -0.0002241900000000, -0.0030080800000000 ] - [ -0.0004171900000000, -0.0022234500000000, -0.0001322100000000 ] - [ -0.0011324300000000, -0.0023536500000000, 0.0010546900000000 ] - [ 0.0018237800000000, 0.0027933600000000, 0.0037814000000000 ] - [ 0.0018237800000000, -0.0027933600000000, 0.0037814000000000 ] - [ -0.0009588000000000, -0.0012055400000000, -0.0006314400000000 ] - [ -0.0009588000000000, 0.0012055400000000, -0.0006314400000000 ] - [ -0.0016234600000000, -0.0027485500000000, 0.0094875700000000 ] - [ -0.0001759600000000, 0.0012689500000000, -0.0003258000000000 ] - [ 0.0062167400000000, 0.0113680300000000, 0.0120802900000000 ] - [ 0.0002587200000000, 0.0011779500000000, 0.0009679200000000 ] - [ -0.0011711400000000, 0.0000000000000000, -0.0017253700000000 ] - [ 0.0000987300000000, 0.0000000000000000, -0.0009560400000000 ] - [ 0.0007186400000000, 0.0000000000000000, 0.0017142000000000 ] - [ 0.0002116000000000, 0.0000000000000000, 0.0009528800000000 ] - [ -0.0005066100000000, 0.0005334100000000, 0.0005359700000000 ] - [ -0.0005066100000000, -0.0005334100000000, 0.0005359700000000 ] - [ 0.0006547900000000, -0.0004673300000000, -0.0008885700000000 ] - [ 0.0006547900000000, 0.0004673300000000, -0.0008885700000000 ] - [ 0.0006663700000000, -0.0010338500000000, -0.0007579700000000 ] - [ -0.0003587000000000, -0.0043870000000000, -0.0034040800000000 ] - [ -0.0007180200000000, -0.0017293100000000, 0.0014214200000000 ] - [ 0.0003709400000000, -0.0001863800000000, 0.0028980100000000 ] - [ 0.0008534800000000, 0.0002241900000000, -0.0030080800000000 ] - [ 0.0000019000000000, 0.0009456700000000, -0.0006850900000000 ] - [ -0.0011324300000000, 0.0023536500000000, 0.0010546900000000 ] - [ -0.0004171900000000, 0.0022234500000000, -0.0001322100000000 ] - [ -0.0003587000000000, 0.0043870000000000, -0.0034040800000000 ] - [ 0.0006663700000000, 0.0010338500000000, -0.0007579700000000 ] - [ 0.0003709400000000, 0.0001863800000000, 0.0028980100000000 ] - [ -0.0007180200000000, 0.0017293100000000, 0.0014214200000000 ] - [ -0.0050289700000000, 0.0000000000000000, 0.0047541500000000 ] - [ 0.0010460100000000, 0.0000000000000000, 0.0011008100000000 ] - [ 0.0017898900000000, 0.0000000000000000, 0.0001695900000000 ] - [ -0.0001015600000000, 0.0000000000000000, 0.0004014400000000 ] - [ -0.0018498200000000, 0.0003129300000000, -0.0023020100000000 ] - [ -0.0018498200000000, -0.0003129300000000, -0.0023020100000000 ] - [ 0.0010564400000000, -0.0006017200000000, 0.0022057300000000 ] - [ 0.0010564400000000, 0.0006017200000000, 0.0022057300000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000461300000000, 0.0000903300000000, 0.0003126800000000 ] - [ -0.0001040600000000, -0.0008426600000000, 0.0013977500000000 ] - [ 0.0001720800000000, -0.0000808200000000, -0.0003358200000000 ] - [ 0.0000398100000000, 0.0003175000000000, -0.0012767900000000 ] - [ -0.0001718000000000, 0.0006648300000000, -0.0007440100000000 ] - [ -0.0016457200000000, 0.0025602500000000, -0.0109765900000000 ] - [ -0.0001995400000000, -0.0004547100000000, 0.0005837400000000 ] - [ -0.0017482100000000, 0.0033967100000000, 0.0050643600000000 ] - [ -0.0001040600000000, 0.0008426600000000, 0.0013977500000000 ] - [ -0.0000461300000000, -0.0000903300000000, 0.0003126800000000 ] - [ 0.0000398100000000, -0.0003175000000000, -0.0012767900000000 ] - [ 0.0001720800000000, 0.0000808200000000, -0.0003358200000000 ] - [ -0.0016457200000000, -0.0025602500000000, -0.0109765900000000 ] - [ -0.0001718000000000, -0.0006648300000000, -0.0007440100000000 ] - [ -0.0017482100000000, -0.0033967100000000, 0.0050643600000000 ] - [ -0.0001995400000000, 0.0004547100000000, 0.0005837400000000 ] - [ -0.0003764500000000, 0.0000000000000000, -0.0074402600000000 ] - [ 0.0000676900000000, 0.0000000000000000, 0.0001185800000000 ] - [ 0.0058850600000000, 0.0000000000000000, 0.0076610500000000 ] - [ 0.0005694900000000, 0.0000000000000000, 0.0013327900000000 ] - [ -0.0064909000000000, 0.0000000000000000, -0.0059938800000000 ] - [ 0.0001164300000000, 0.0000000000000000, -0.0010868700000000 ] - [ 0.0028869300000000, 0.0000000000000000, 0.0027125100000000 ] - [ 0.0004294900000000, 0.0000000000000000, -0.0003179400000000 ] - [ -0.0014510300000000, 0.0026080300000000, 0.0038082500000000 ] - [ -0.0014510300000000, -0.0026080300000000, 0.0038082500000000 ] - [ 0.0022628200000000, -0.0052569600000000, -0.0038539400000000 ] - [ 0.0022628200000000, 0.0052569600000000, -0.0038539400000000 ] - [ 0.0004410900000000, 0.0005062200000000, -0.0016790900000000 ] - [ 0.0004410900000000, -0.0005062200000000, -0.0016790900000000 ] - [ -0.0006028800000000, -0.0006768900000000, 0.0000880400000000 ] - [ -0.0006028800000000, 0.0006768900000000, 0.0000880400000000 ] - [ -0.0021192700000000, 0.0000000000000000, -0.0016956400000000 ] - [ -0.0003989200000000, 0.0000000000000000, -0.0003701000000000 ] - [ -0.0002339600000000, 0.0000000000000000, 0.0010368600000000 ] - [ -0.0004695800000000, 0.0000000000000000, 0.0001173900000000 ] - [ 0.0001354400000000, 0.0010817900000000, -0.0002034700000000 ] - [ 0.0001354400000000, -0.0010817900000000, -0.0002034700000000 ] - [ 0.0010285000000000, -0.0007276300000000, 0.0007761500000000 ] - [ 0.0010285000000000, 0.0007276300000000, 0.0007761500000000 ] - [ -0.0000722800000000, -0.0008471800000000, -0.0016479700000000 ] - [ -0.0000722800000000, 0.0008471800000000, -0.0016479700000000 ] - [ 0.0004973300000000, 0.0001289100000000, 0.0019716100000000 ] - [ 0.0004973300000000, -0.0001289100000000, 0.0019716100000000 ] - [ -0.0003695800000000, 0.0000000000000000, 0.0091179800000000 ] - [ -0.0003750400000000, 0.0000000000000000, 0.0006332000000000 ] - [ 0.0010200400000000, 0.0000000000000000, -0.1344963900000000 ] - [ -0.0008537000000000, 0.0000000000000000, -0.0004159500000000 ] - [ 0.0002219700000000, 0.0014059600000000, -0.0000677700000000 ] - [ -0.0000479800000000, 0.0006215100000000, -0.0002407600000000 ] - [ 0.0006753100000000, 0.0001745600000000, -0.0004863100000000 ] - [ 0.0001052600000000, 0.0009483200000000, -0.0001795800000000 ] - [ 0.0002219700000000, -0.0014059600000000, -0.0000677700000000 ] - [ -0.0000479800000000, -0.0006215100000000, -0.0002407600000000 ] - [ 0.0006753100000000, -0.0001745600000000, -0.0004863100000000 ] - [ 0.0001052600000000, -0.0009483200000000, -0.0001795800000000 ] - [ -0.0001107500000000, -0.0001485800000000, -0.0003917300000000 ] - [ -0.0001107500000000, 0.0001485800000000, -0.0003917300000000 ] - [ -0.0001042300000000, -0.0000170500000000, -0.0014430100000000 ] - [ -0.0001042300000000, 0.0000170500000000, -0.0014430100000000 ] - [ 0.0001658600000000, 0.0000000000000000, 0.2098178200000000 ] - [ 0.0003828200000000, 0.0000000000000000, 0.0005721700000000 ] - [ 0.0005828400000000, 0.0000000000000000, -0.0057063200000000 ] - [ 0.0002700000000000, 0.0000000000000000, -0.0004554900000000 ] - [ 0.0024554000000000, -0.0060073900000000, -0.0083138100000000 ] - [ 0.0000219400000000, -0.0002569100000000, 0.0004167600000000 ] - [ -0.0061263500000000, 0.0095918800000000, -0.0117058500000000 ] - [ 0.0002889100000000, -0.0015715300000000, -0.0000612500000000 ] - [ -0.0051731800000000, 0.0000000000000000, -0.0090598900000000 ] - [ 0.0000851200000000, 0.0000000000000000, -0.0009220100000000 ] - [ 0.0128299500000000, 0.0000000000000000, -0.0122513800000000 ] - [ 0.0003389700000000, 0.0000000000000000, -0.0008178200000000 ] - [ 0.0000590300000000, -0.0008382700000000, 0.0003435000000000 ] - [ -0.0007661400000000, -0.0015684300000000, 0.0026819600000000 ] - [ -0.0001947600000000, -0.0008224900000000, -0.0009433700000000 ] - [ 0.0004005600000000, -0.0007687900000000, -0.0022005900000000 ] - [ -0.0022217000000000, -0.0028309600000000, -0.0022365800000000 ] - [ -0.0022217000000000, 0.0028309600000000, -0.0022365800000000 ] - [ 0.0005609500000000, 0.0012311300000000, 0.0003152300000000 ] - [ 0.0005609500000000, -0.0012311300000000, 0.0003152300000000 ] - [ 0.0024554000000000, 0.0060073900000000, -0.0083138100000000 ] - [ 0.0000219400000000, 0.0002569100000000, 0.0004167600000000 ] - [ -0.0061263500000000, -0.0095918800000000, -0.0117058500000000 ] - [ 0.0002889100000000, 0.0015715300000000, -0.0000612500000000 ] - [ 0.0015063200000000, 0.0000000000000000, 0.0014856400000000 ] - [ 0.0002300700000000, 0.0000000000000000, 0.0002190300000000 ] - [ -0.0002658900000000, 0.0000000000000000, -0.0013932300000000 ] - [ 0.0002333900000000, 0.0000000000000000, -0.0002595800000000 ] - [ 0.0001145300000000, -0.0005093200000000, 0.0000186000000000 ] - [ 0.0001145300000000, 0.0005093200000000, 0.0000186000000000 ] - [ -0.0010935300000000, 0.0004557300000000, 0.0000073700000000 ] - [ -0.0010935300000000, -0.0004557300000000, 0.0000073700000000 ] - [ -0.0006656700000000, -0.0007665500000000, 0.0010990400000000 ] - [ 0.0003553800000000, 0.0025501600000000, 0.0037615500000000 ] - [ 0.0002357000000000, -0.0008698900000000, -0.0005527700000000 ] - [ -0.0007143200000000, -0.0022414300000000, -0.0021025700000000 ] - [ -0.0007661400000000, 0.0015684300000000, 0.0026819600000000 ] - [ 0.0000590300000000, 0.0008382700000000, 0.0003435000000000 ] - [ 0.0004005600000000, 0.0007687900000000, -0.0022005900000000 ] - [ -0.0001947600000000, 0.0008224900000000, -0.0009433700000000 ] - [ 0.0003553800000000, -0.0025501600000000, 0.0037615500000000 ] - [ -0.0006656700000000, 0.0007665500000000, 0.0010990400000000 ] - [ -0.0007143200000000, 0.0022414300000000, -0.0021025700000000 ] - [ 0.0002357000000000, 0.0008698900000000, -0.0005527700000000 ] - [ 0.0058688300000000, 0.0000000000000000, -0.0029564100000000 ] - [ 0.0000582000000000, 0.0000000000000000, 0.0009220400000000 ] - [ -0.0015927600000000, 0.0000000000000000, 0.0013477000000000 ] - [ 0.0000022100000000, 0.0000000000000000, 0.0008618200000000 ] - [ 0.0009248600000000, -0.0002949700000000, 0.0040843700000000 ] - [ 0.0009248600000000, 0.0002949700000000, 0.0040843700000000 ] - [ -0.0003149900000000, 0.0005616100000000, -0.0012460200000000 ] - [ -0.0003149900000000, -0.0005616100000000, -0.0012460200000000 ]