# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/31b6a602-6f04-46a2-b3e0-550802b65280/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 BaLa2Te5O14 / C2/c (15) / materials id 559703](https://mdr.nims.go.jp/datasets/25860441-aa7c-4444-bf6e-942f8d265ef6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.445024000000000, -2.997259555000000, -0.065130820000000 ] # a - [ 9.445024000000000, 2.997259555000000, -0.065130820000000 ] # b - [ -4.074658820000000, 0.000000000000000, 12.529034830000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: La # 3 coordinates: [ 0.547890320000000, 0.100818720000000, 0.331431030000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.452109680000000, 0.899181280000000, 0.668568970000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.899181280000000, 0.452109680000000, 0.168568970000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.100818720000000, 0.547890320000000, 0.831431030000000 ] mass: 138.905470 - symbol: Te # 7 coordinates: [ 0.802541200000000, 0.299586160000000, 0.529289410000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.603529660000000, 0.117669120000000, 0.666263750000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.882330880000000, 0.396470340000000, 0.833736250000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.197458800000000, 0.700413840000000, 0.470710590000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.700413840000000, 0.197458800000000, 0.970710590000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.299586160000000, 0.802541200000000, 0.029289410000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.793259810000000, 0.206740190000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.206740190000000, 0.793259810000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.117669120000000, 0.603529660000000, 0.166263750000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.396470340000000, 0.882330880000000, 0.333736250000000 ] mass: 127.600000 - symbol: O # 17 coordinates: [ 0.102209630000000, 0.018457390000000, 0.589298790000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.649249390000000, 0.470920030000000, 0.206009270000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.812049150000000, 0.784851230000000, 0.180349400000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.350750610000000, 0.529079970000000, 0.793990730000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.742007870000000, 0.684146410000000, 0.828544080000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.470920030000000, 0.649249390000000, 0.706009270000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.296281960000000, 0.871591360000000, 0.906018620000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.820313900000000, 0.477195740000000, 0.614567150000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.871591360000000, 0.296281960000000, 0.406018620000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.187950850000000, 0.215148770000000, 0.819650600000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.522804260000000, 0.179686100000000, 0.885432850000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.107084350000000, 0.565801230000000, 0.016712930000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.257992130000000, 0.315853590000000, 0.171455920000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.215148770000000, 0.187950850000000, 0.319650600000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.128408640000000, 0.703718040000000, 0.593981380000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.784851230000000, 0.812049150000000, 0.680349400000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.897790370000000, 0.981542610000000, 0.410701210000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.703718040000000, 0.128408640000000, 0.093981380000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.684146410000000, 0.742007870000000, 0.328544080000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.018457390000000, 0.102209630000000, 0.089298790000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.981542610000000, 0.897790370000000, 0.910701210000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.529079970000000, 0.350750610000000, 0.293990730000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.892915650000000, 0.434198770000000, 0.983287070000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.315853590000000, 0.257992130000000, 0.671455920000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.477195740000000, 0.820313900000000, 0.114567150000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.179686100000000, 0.522804260000000, 0.385432850000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.565801230000000, 0.107084350000000, 0.516712930000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.434198770000000, 0.892915650000000, 0.483287070000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.053056914838401, -0.166819052813062, 0.017255026340148 ] # a* - [ 0.053056914838401, 0.166819052813062, 0.017255026340148 ] # b* - [ 0.000551621161084, 0.000000000000000, 0.079994004456711 ] # c*unit_cell: lattice: - [ 18.890048000000000, 0.000000000000000, -0.130261640000000 ] # a - [ 0.000000000000000, 5.994519110000000, 0.000000000000000 ] # b - [ -4.074658820000000, 0.000000000000000, 12.529034830000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: La # 5 coordinates: [ 0.324354520000000, 0.776464200000000, 0.331431030000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.175645480000000, 0.723535800000000, 0.668568970000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.175645480000000, 0.276464200000000, 0.168568970000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.324354520000000, 0.223535800000000, 0.831431030000000 ] mass: 138.905470 reduced_to: 8 - symbol: La # 9 coordinates: [ 0.824354520000000, 0.276464200000000, 0.331431030000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 10 coordinates: [ 0.675645480000000, 0.223535800000000, 0.668568970000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 11 coordinates: [ 0.675645480000000, 0.776464200000000, 0.168568970000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 12 coordinates: [ 0.824354520000000, 0.723535800000000, 0.831431030000000 ] mass: 138.905470 reduced_to: 8 - symbol: Te # 13 coordinates: [ 0.051063680000000, 0.248522480000000, 0.529289410000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.360599390000000, 0.757069730000000, 0.666263750000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.139400610000000, 0.257069730000000, 0.833736250000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.448936320000000, 0.251477520000000, 0.470710590000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.448936320000000, 0.748522480000000, 0.970710590000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.051063680000000, 0.751477520000000, 0.029289410000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.000000000000000, 0.206740190000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.000000000000000, 0.793259810000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.360599390000000, 0.242930270000000, 0.166263750000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.139400610000000, 0.742930270000000, 0.333736250000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.551063680000000, 0.748522480000000, 0.529289410000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 24 coordinates: [ 0.860599390000000, 0.257069730000000, 0.666263750000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 25 coordinates: [ 0.639400610000000, 0.757069730000000, 0.833736250000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 26 coordinates: [ 0.948936320000000, 0.751477520000000, 0.470710590000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 27 coordinates: [ 0.948936320000000, 0.248522480000000, 0.970710590000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 28 coordinates: [ 0.551063680000000, 0.251477520000000, 0.029289410000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 29 coordinates: [ 0.500000000000000, 0.706740190000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 30 coordinates: [ 0.500000000000000, 0.293259810000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 31 coordinates: [ 0.860599390000000, 0.742930270000000, 0.166263750000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 32 coordinates: [ 0.639400610000000, 0.242930270000000, 0.333736250000000 ] mass: 127.600000 reduced_to: 22 - symbol: O # 33 coordinates: [ 0.060333510000000, 0.958123880000000, 0.589298790000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.060084710000000, 0.410835320000000, 0.206009270000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.298450190000000, 0.486401040000000, 0.180349400000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.439915290000000, 0.089164680000000, 0.793990730000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.213077140000000, 0.471069270000000, 0.828544080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.060084710000000, 0.589164680000000, 0.706009270000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.083936660000000, 0.787654700000000, 0.906018620000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.148754820000000, 0.328440920000000, 0.614567150000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.083936660000000, 0.212345300000000, 0.406018620000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.201549810000000, 0.013598960000000, 0.819650600000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.351245180000000, 0.828440920000000, 0.885432850000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.336442790000000, 0.229358440000000, 0.016712930000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.286922860000000, 0.028930730000000, 0.171455920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.201549810000000, 0.986401040000000, 0.319650600000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.416063340000000, 0.287654700000000, 0.593981380000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.298450190000000, 0.513598960000000, 0.680349400000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.439666490000000, 0.541876120000000, 0.410701210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.416063340000000, 0.712345300000000, 0.093981380000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.213077140000000, 0.528930730000000, 0.328544080000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.060333510000000, 0.041876120000000, 0.089298790000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.439666490000000, 0.458123880000000, 0.910701210000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.439915290000000, 0.910835320000000, 0.293990730000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.163557210000000, 0.270641560000000, 0.983287070000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.286922860000000, 0.971069270000000, 0.671455920000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.148754820000000, 0.671559080000000, 0.114567150000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.351245180000000, 0.171559080000000, 0.385432850000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.336442790000000, 0.770641560000000, 0.516712930000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.163557210000000, 0.729358440000000, 0.483287070000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.560333510000000, 0.458123880000000, 0.589298790000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 62 coordinates: [ 0.560084710000000, 0.910835320000000, 0.206009270000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 63 coordinates: [ 0.798450190000000, 0.986401040000000, 0.180349400000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 64 coordinates: [ 0.939915290000000, 0.589164680000000, 0.793990730000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 65 coordinates: [ 0.713077140000000, 0.971069270000000, 0.828544080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 66 coordinates: [ 0.560084710000000, 0.089164680000000, 0.706009270000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 67 coordinates: [ 0.583936660000000, 0.287654700000000, 0.906018620000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 68 coordinates: [ 0.648754820000000, 0.828440920000000, 0.614567150000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 69 coordinates: [ 0.583936660000000, 0.712345300000000, 0.406018620000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 70 coordinates: [ 0.701549810000000, 0.513598960000000, 0.819650600000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 71 coordinates: [ 0.851245180000000, 0.328440920000000, 0.885432850000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 72 coordinates: [ 0.836442790000000, 0.729358440000000, 0.016712930000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 73 coordinates: [ 0.786922860000000, 0.528930730000000, 0.171455920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 74 coordinates: [ 0.701549810000000, 0.486401040000000, 0.319650600000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 75 coordinates: [ 0.916063340000000, 0.787654700000000, 0.593981380000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 76 coordinates: [ 0.798450190000000, 0.013598960000000, 0.680349400000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 77 coordinates: [ 0.939666490000000, 0.041876120000000, 0.410701210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 78 coordinates: [ 0.916063340000000, 0.212345300000000, 0.093981380000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 79 coordinates: [ 0.713077140000000, 0.028930730000000, 0.328544080000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 80 coordinates: [ 0.560333510000000, 0.541876120000000, 0.089298790000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 81 coordinates: [ 0.939666490000000, 0.958123880000000, 0.910701210000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 82 coordinates: [ 0.939915290000000, 0.410835320000000, 0.293990730000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 83 coordinates: [ 0.663557210000000, 0.770641560000000, 0.983287070000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 84 coordinates: [ 0.786922860000000, 0.471069270000000, 0.671455920000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 85 coordinates: [ 0.648754820000000, 0.171559080000000, 0.114567150000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 86 coordinates: [ 0.851245180000000, 0.671559080000000, 0.385432850000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 87 coordinates: [ 0.836442790000000, 0.270641560000000, 0.516712930000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 88 coordinates: [ 0.663557210000000, 0.229358440000000, 0.483287070000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 18.890048000000000, 0.000000000000000, -0.130261640000000 ] # a - [ 0.000000000000000, 5.994519110000000, 0.000000000000000 ] # b - [ -4.074658820000000, 0.000000000000000, 12.529034830000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: La # 5 coordinates: [ 0.324354520000000, 0.776464200000000, 0.331431030000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.175645480000000, 0.723535800000000, 0.668568970000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.175645480000000, 0.276464200000000, 0.168568970000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.324354520000000, 0.223535800000000, 0.831431030000000 ] mass: 138.905470 reduced_to: 8 - symbol: La # 9 coordinates: [ 0.824354520000000, 0.276464200000000, 0.331431030000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 10 coordinates: [ 0.675645480000000, 0.223535800000000, 0.668568970000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 11 coordinates: [ 0.675645480000000, 0.776464200000000, 0.168568970000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 12 coordinates: [ 0.824354520000000, 0.723535800000000, 0.831431030000000 ] mass: 138.905470 reduced_to: 8 - symbol: Te # 13 coordinates: [ 0.051063680000000, 0.248522480000000, 0.529289410000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.360599390000000, 0.757069730000000, 0.666263750000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.139400610000000, 0.257069730000000, 0.833736250000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.448936320000000, 0.251477520000000, 0.470710590000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.448936320000000, 0.748522480000000, 0.970710590000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.051063680000000, 0.751477520000000, 0.029289410000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.000000000000000, 0.206740190000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.000000000000000, 0.793259810000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.360599390000000, 0.242930270000000, 0.166263750000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.139400610000000, 0.742930270000000, 0.333736250000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.551063680000000, 0.748522480000000, 0.529289410000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 24 coordinates: [ 0.860599390000000, 0.257069730000000, 0.666263750000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 25 coordinates: [ 0.639400610000000, 0.757069730000000, 0.833736250000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 26 coordinates: [ 0.948936320000000, 0.751477520000000, 0.470710590000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 27 coordinates: [ 0.948936320000000, 0.248522480000000, 0.970710590000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 28 coordinates: [ 0.551063680000000, 0.251477520000000, 0.029289410000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 29 coordinates: [ 0.500000000000000, 0.706740190000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 30 coordinates: [ 0.500000000000000, 0.293259810000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 31 coordinates: [ 0.860599390000000, 0.742930270000000, 0.166263750000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 32 coordinates: [ 0.639400610000000, 0.242930270000000, 0.333736250000000 ] mass: 127.600000 reduced_to: 22 - symbol: O # 33 coordinates: [ 0.060333510000000, 0.958123880000000, 0.589298790000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.060084710000000, 0.410835320000000, 0.206009270000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.298450190000000, 0.486401040000000, 0.180349400000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.439915290000000, 0.089164680000000, 0.793990730000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.213077140000000, 0.471069270000000, 0.828544080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.060084710000000, 0.589164680000000, 0.706009270000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.083936660000000, 0.787654700000000, 0.906018620000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.148754820000000, 0.328440920000000, 0.614567150000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.083936660000000, 0.212345300000000, 0.406018620000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.201549810000000, 0.013598960000000, 0.819650600000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.351245180000000, 0.828440920000000, 0.885432850000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.336442790000000, 0.229358440000000, 0.016712930000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.286922860000000, 0.028930730000000, 0.171455920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.201549810000000, 0.986401040000000, 0.319650600000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.416063340000000, 0.287654700000000, 0.593981380000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.298450190000000, 0.513598960000000, 0.680349400000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.439666490000000, 0.541876120000000, 0.410701210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.416063340000000, 0.712345300000000, 0.093981380000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.213077140000000, 0.528930730000000, 0.328544080000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.060333510000000, 0.041876120000000, 0.089298790000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.439666490000000, 0.458123880000000, 0.910701210000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.439915290000000, 0.910835320000000, 0.293990730000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.163557210000000, 0.270641560000000, 0.983287070000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.286922860000000, 0.971069270000000, 0.671455920000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.148754820000000, 0.671559080000000, 0.114567150000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.351245180000000, 0.171559080000000, 0.385432850000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.336442790000000, 0.770641560000000, 0.516712930000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.163557210000000, 0.729358440000000, 0.483287070000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.560333510000000, 0.458123880000000, 0.589298790000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 62 coordinates: [ 0.560084710000000, 0.910835320000000, 0.206009270000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 63 coordinates: [ 0.798450190000000, 0.986401040000000, 0.180349400000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 64 coordinates: [ 0.939915290000000, 0.589164680000000, 0.793990730000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 65 coordinates: [ 0.713077140000000, 0.971069270000000, 0.828544080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 66 coordinates: [ 0.560084710000000, 0.089164680000000, 0.706009270000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 67 coordinates: [ 0.583936660000000, 0.287654700000000, 0.906018620000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 68 coordinates: [ 0.648754820000000, 0.828440920000000, 0.614567150000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 69 coordinates: [ 0.583936660000000, 0.712345300000000, 0.406018620000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 70 coordinates: [ 0.701549810000000, 0.513598960000000, 0.819650600000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 71 coordinates: [ 0.851245180000000, 0.328440920000000, 0.885432850000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 72 coordinates: [ 0.836442790000000, 0.729358440000000, 0.016712930000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 73 coordinates: [ 0.786922860000000, 0.528930730000000, 0.171455920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 74 coordinates: [ 0.701549810000000, 0.486401040000000, 0.319650600000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 75 coordinates: [ 0.916063340000000, 0.787654700000000, 0.593981380000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 76 coordinates: [ 0.798450190000000, 0.013598960000000, 0.680349400000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 77 coordinates: [ 0.939666490000000, 0.041876120000000, 0.410701210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 78 coordinates: [ 0.916063340000000, 0.212345300000000, 0.093981380000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 79 coordinates: [ 0.713077140000000, 0.028930730000000, 0.328544080000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 80 coordinates: [ 0.560333510000000, 0.541876120000000, 0.089298790000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 81 coordinates: [ 0.939666490000000, 0.958123880000000, 0.910701210000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 82 coordinates: [ 0.939915290000000, 0.410835320000000, 0.293990730000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 83 coordinates: [ 0.663557210000000, 0.770641560000000, 0.983287070000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 84 coordinates: [ 0.786922860000000, 0.471069270000000, 0.671455920000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 85 coordinates: [ 0.648754820000000, 0.171559080000000, 0.114567150000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 86 coordinates: [ 0.851245180000000, 0.671559080000000, 0.385432850000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 87 coordinates: [ 0.836442790000000, 0.270641560000000, 0.516712930000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 88 coordinates: [ 0.663557210000000, 0.229358440000000, 0.483287070000000 ] mass: 15.999400 reduced_to: 60displacements:- atom: 1 displacement: [ 0.0099997622494795, 0.0000000000000000, -0.0000689561736544 ] forces: - [ -0.0403900400000000, 0.0020419500000000, 0.0047201000000000 ] - [ -0.0024723900000000, -0.0002310100000000, -0.0018552000000000 ] - [ 0.0029362900000000, -0.0001856000000000, 0.0003918100000000 ] - [ 0.0023429700000000, 0.0001481000000000, 0.0012875000000000 ] - [ -0.0044798500000000, -0.0030850900000000, -0.0096443500000000 ] - [ -0.0040209600000000, -0.0024078400000000, -0.0100609300000000 ] - [ -0.0060332400000000, 0.0000368400000000, -0.0003999900000000 ] - [ -0.0064066800000000, 0.0006951100000000, -0.0000315200000000 ] - [ 0.0045120800000000, -0.0000490200000000, 0.0013505000000000 ] - [ 0.0048988800000000, 0.0006030800000000, 0.0009308400000000 ] - [ 0.0035138200000000, -0.0007011200000000, 0.0008286100000000 ] - [ 0.0031279100000000, -0.0000445800000000, 0.0012569100000000 ] - [ 0.0164841700000000, 0.0031716200000000, -0.0013189400000000 ] - [ -0.0053709700000000, -0.0003531200000000, 0.0119121300000000 ] - [ -0.0002967600000000, 0.0002093900000000, -0.0048195600000000 ] - [ 0.0162562300000000, 0.0029117500000000, -0.0011530600000000 ] - [ -0.0004636000000000, 0.0003114700000000, 0.0002263700000000 ] - [ -0.0000055800000000, 0.0000415500000000, 0.0000477500000000 ] - [ 0.0038479500000000, -0.0009453400000000, 0.0102370500000000 ] - [ 0.0018884500000000, 0.0003731700000000, -0.0022795500000000 ] - [ -0.0010584600000000, 0.0005134000000000, -0.0041819100000000 ] - [ -0.0045270500000000, -0.0000420200000000, 0.0112707100000000 ] - [ 0.0043875300000000, 0.0017702700000000, 0.0006591800000000 ] - [ 0.0021212900000000, 0.0000638700000000, 0.0001381000000000 ] - [ 0.0025523700000000, -0.0005999300000000, 0.0014041000000000 ] - [ 0.0039328000000000, 0.0014967000000000, 0.0008510500000000 ] - [ -0.0000048400000000, -0.0001171200000000, 0.0019510500000000 ] - [ 0.0004319200000000, -0.0003811400000000, 0.0017555800000000 ] - [ 0.0018880300000000, 0.0004605700000000, -0.0022985000000000 ] - [ 0.0038558400000000, -0.0010341900000000, 0.0102905600000000 ] - [ 0.0017956500000000, -0.0002958500000000, 0.0020569000000000 ] - [ 0.0028815200000000, 0.0003659000000000, -0.0005213400000000 ] - [ -0.0026088600000000, -0.0033953200000000, 0.0016855700000000 ] - [ 0.0009891000000000, 0.0004621100000000, -0.0013377400000000 ] - [ 0.0025824700000000, 0.0000825600000000, 0.0020618300000000 ] - [ 0.0014151800000000, 0.0006613700000000, -0.0024772800000000 ] - [ 0.0022988000000000, 0.0003763900000000, 0.0021142700000000 ] - [ -0.0013891900000000, 0.0008178300000000, 0.0022281900000000 ] - [ 0.0004054600000000, 0.0000107400000000, 0.0006107400000000 ] - [ 0.0017486200000000, 0.0006203800000000, -0.0010773000000000 ] - [ -0.0026781300000000, -0.0002664100000000, -0.0038748900000000 ] - [ 0.0013056500000000, -0.0000767100000000, 0.0017475600000000 ] - [ 0.0015081400000000, -0.0003864200000000, -0.0002930100000000 ] - [ 0.0008524600000000, -0.0004578000000000, 0.0020173400000000 ] - [ 0.0020382900000000, -0.0004657600000000, 0.0023645500000000 ] - [ 0.0065099500000000, 0.0013946800000000, 0.0001245600000000 ] - [ -0.0025741700000000, -0.0001391100000000, -0.0035323700000000 ] - [ 0.0077771600000000, 0.0012161100000000, 0.0004161300000000 ] - [ -0.0015917000000000, -0.0045110700000000, 0.0008069400000000 ] - [ 0.0002854600000000, -0.0001048400000000, 0.0008899100000000 ] - [ 0.0068792900000000, -0.0012699200000000, -0.0006119600000000 ] - [ 0.0000311900000000, -0.0005731900000000, -0.0000363900000000 ] - [ 0.0010657400000000, 0.0005148700000000, -0.0009162200000000 ] - [ -0.0009777700000000, 0.0006337900000000, 0.0011010200000000 ] - [ 0.0008565100000000, 0.0006597900000000, 0.0018013600000000 ] - [ 0.0066083200000000, -0.0003834700000000, -0.0004095600000000 ] - [ 0.0013256300000000, -0.0001176200000000, 0.0000845500000000 ] - [ 0.0023013200000000, 0.0008209900000000, -0.0017048500000000 ] - [ 0.0012416700000000, 0.0012288700000000, -0.0042147100000000 ] - [ 0.0011719200000000, 0.0001170400000000, -0.0044097000000000 ] - [ -0.0033752400000000, -0.0009105200000000, -0.0009007700000000 ] - [ -0.0017234600000000, -0.0008232100000000, 0.0008936400000000 ] - [ -0.0011925800000000, 0.0002324300000000, -0.0005294600000000 ] - [ -0.0013203800000000, -0.0006397800000000, -0.0002424400000000 ] - [ -0.0016955200000000, 0.0004563400000000, -0.0009780800000000 ] - [ -0.0026815500000000, 0.0011604700000000, -0.0008058000000000 ] - [ -0.0007975400000000, 0.0006291800000000, -0.0035890200000000 ] - [ -0.0028282400000000, -0.0008558300000000, -0.0007824000000000 ] - [ -0.0014784700000000, -0.0000267000000000, 0.0006251600000000 ] - [ -0.0024574300000000, 0.0000683700000000, -0.0008410000000000 ] - [ -0.0013012700000000, 0.0003010400000000, -0.0011882700000000 ] - [ -0.0007269000000000, -0.0006278600000000, -0.0009381000000000 ] - [ -0.0019678600000000, -0.0003915000000000, -0.0007319000000000 ] - [ -0.0026997600000000, -0.0001830200000000, -0.0004187400000000 ] - [ -0.0015989700000000, 0.0000878200000000, 0.0008852300000000 ] - [ -0.0014331200000000, -0.0003442700000000, -0.0001096000000000 ] - [ -0.0023442400000000, -0.0019944200000000, -0.0017801500000000 ] - [ -0.0009230200000000, 0.0005122900000000, -0.0033125600000000 ] - [ -0.0018571100000000, -0.0003187300000000, -0.0005046600000000 ] - [ -0.0011895900000000, -0.0008128600000000, 0.0001837800000000 ] - [ -0.0001698700000000, 0.0002774100000000, -0.0007077800000000 ] - [ -0.0022784700000000, 0.0009782800000000, -0.0019331300000000 ] - [ -0.0007232600000000, 0.0004905600000000, -0.0011376600000000 ] - [ -0.0021272900000000, 0.0005268200000000, -0.0002601800000000 ] - [ -0.0014733000000000, 0.0005660800000000, -0.0007920800000000 ] - [ -0.0026519700000000, -0.0005893200000000, -0.0011754400000000 ] - [ -0.0012449400000000, 0.0005689600000000, 0.0005554100000000 ] - [ -0.0012424500000000, -0.0005496700000000, 0.0003555000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020644900000000, -0.0364517000000000, 0.0033084200000000 ] - [ 0.0002336300000000, 0.0001322200000000, 0.0000476000000000 ] - [ -0.0001861100000000, 0.0000138400000000, -0.0000183100000000 ] - [ -0.0001484700000000, -0.0000069900000000, -0.0000751700000000 ] - [ -0.0007540500000000, 0.0080622100000000, 0.0017120200000000 ] - [ -0.0004683800000000, 0.0087077700000000, 0.0013940400000000 ] - [ 0.0003460100000000, -0.0037682800000000, -0.0011214900000000 ] - [ -0.0000358300000000, -0.0031145400000000, -0.0007237600000000 ] - [ -0.0004498800000000, -0.0003361800000000, 0.0001171200000000 ] - [ -0.0000783100000000, 0.0003196800000000, -0.0002956600000000 ] - [ -0.0000184700000000, -0.0003050100000000, -0.0002783500000000 ] - [ -0.0003968700000000, 0.0003512500000000, 0.0001369900000000 ] - [ -0.0002638800000000, -0.0015135700000000, -0.0010600900000000 ] - [ -0.0008904800000000, 0.0177360800000000, -0.0010021200000000 ] - [ 0.0005364100000000, -0.0006133100000000, 0.0000905000000000 ] - [ -0.0007260400000000, -0.0018069800000000, -0.0008323800000000 ] - [ -0.0003629800000000, 0.0003628500000000, 0.0000341000000000 ] - [ 0.0000404400000000, 0.0000881900000000, -0.0001978800000000 ] - [ 0.0000574600000000, -0.0000118300000000, 0.0002827300000000 ] - [ -0.0000867600000000, -0.0000603400000000, 0.0000259300000000 ] - [ -0.0002289200000000, -0.0003052100000000, 0.0007341500000000 ] - [ -0.0001870000000000, 0.0180617700000000, -0.0018537700000000 ] - [ -0.0000215500000000, 0.0000590200000000, -0.0000590900000000 ] - [ -0.0005291600000000, -0.0001674600000000, 0.0003229200000000 ] - [ 0.0002550300000000, -0.0001619600000000, -0.0004017400000000 ] - [ -0.0004316100000000, -0.0002116800000000, 0.0001576100000000 ] - [ -0.0002163200000000, 0.0001331600000000, 0.0000040600000000 ] - [ 0.0001993900000000, -0.0001445900000000, -0.0002162500000000 ] - [ -0.0000854100000000, -0.0000189500000000, 0.0000281300000000 ] - [ 0.0000545500000000, -0.0000518500000000, 0.0002442400000000 ] - [ -0.0005156300000000, 0.0001472300000000, 0.0002290800000000 ] - [ 0.0002410900000000, 0.0001420700000000, -0.0003028000000000 ] - [ -0.0004855200000000, 0.0008617200000000, 0.0004595600000000 ] - [ 0.0003077200000000, -0.0000378800000000, 0.0005665200000000 ] - [ 0.0000407500000000, 0.0003075400000000, 0.0003152500000000 ] - [ 0.0006448400000000, 0.0001597200000000, -0.0005502900000000 ] - [ 0.0002741000000000, 0.0005372200000000, -0.0004102100000000 ] - [ -0.0001848100000000, 0.0000890500000000, 0.0005163700000000 ] - [ 0.0000831100000000, 0.0000243800000000, -0.0000165400000000 ] - [ 0.0002167200000000, 0.0017632100000000, 0.0007679300000000 ] - [ -0.0000278300000000, 0.0010979200000000, 0.0002170000000000 ] - [ -0.0012103500000000, 0.0001087000000000, -0.0000037600000000 ] - [ 0.0001208800000000, -0.0004956300000000, 0.0003228800000000 ] - [ -0.0000806200000000, -0.0005172400000000, 0.0000277600000000 ] - [ -0.0000187500000000, -0.0003318400000000, -0.0001610500000000 ] - [ -0.0031214200000000, 0.0007470600000000, 0.0035226900000000 ] - [ -0.0001775500000000, 0.0012277200000000, 0.0005098900000000 ] - [ -0.0018379000000000, 0.0007106200000000, 0.0040430400000000 ] - [ 0.0005172500000000, -0.0001363400000000, -0.0004542500000000 ] - [ -0.0000908600000000, -0.0001050200000000, 0.0002565000000000 ] - [ 0.0020710100000000, 0.0024881200000000, -0.0061988300000000 ] - [ -0.0005528400000000, -0.0005445200000000, 0.0002731300000000 ] - [ 0.0004538600000000, 0.0004772200000000, -0.0006386600000000 ] - [ 0.0001563900000000, -0.0001238600000000, -0.0006065200000000 ] - [ -0.0000949000000000, 0.0005955100000000, -0.0001435000000000 ] - [ 0.0017988200000000, 0.0031489100000000, -0.0056824400000000 ] - [ -0.0000124500000000, -0.0002662500000000, 0.0007067100000000 ] - [ 0.0003650300000000, 0.0019763500000000, 0.0003878500000000 ] - [ 0.0005846500000000, -0.0092363600000000, 0.0003518300000000 ] - [ 0.0006240400000000, -0.0103007900000000, 0.0002336500000000 ] - [ -0.0002862500000000, 0.0007154700000000, 0.0005905000000000 ] - [ -0.0000955800000000, -0.0000663400000000, 0.0005518500000000 ] - [ 0.0007386000000000, 0.0000887100000000, 0.0002026500000000 ] - [ 0.0002527900000000, 0.0001444100000000, -0.0005645100000000 ] - [ 0.0002460200000000, 0.0004403000000000, -0.0000794700000000 ] - [ -0.0001917700000000, 0.0000728800000000, 0.0004835800000000 ] - [ 0.0001606400000000, 0.0000743100000000, 0.0000321600000000 ] - [ 0.0001294700000000, -0.0000445200000000, 0.0002569100000000 ] - [ 0.0001721900000000, -0.0000758800000000, -0.0001817500000000 ] - [ -0.0005191600000000, -0.0001024300000000, -0.0001148800000000 ] - [ 0.0001552300000000, -0.0001465700000000, -0.0001339900000000 ] - [ 0.0000587400000000, -0.0005516100000000, 0.0001433000000000 ] - [ -0.0000433800000000, -0.0004231700000000, 0.0001699200000000 ] - [ -0.0005025400000000, 0.0001113500000000, -0.0001411900000000 ] - [ -0.0000003000000000, 0.0000536900000000, 0.0000945200000000 ] - [ 0.0007537700000000, -0.0000814700000000, 0.0001765300000000 ] - [ 0.0007182700000000, -0.0003136500000000, -0.0003218600000000 ] - [ -0.0000125800000000, -0.0000527400000000, 0.0002996700000000 ] - [ 0.0002642500000000, -0.0004370500000000, -0.0001007200000000 ] - [ -0.0004628400000000, -0.0005177700000000, 0.0004787400000000 ] - [ 0.0005512100000000, 0.0005002800000000, -0.0004299600000000 ] - [ 0.0001499600000000, -0.0001334900000000, -0.0006384700000000 ] - [ 0.0000415000000000, 0.0005598600000000, -0.0000319600000000 ] - [ -0.0000226700000000, 0.0004246100000000, 0.0001489800000000 ] - [ 0.0000190500000000, 0.0000848000000000, 0.0002455700000000 ] - [ 0.0002644400000000, 0.0001844100000000, -0.0001230000000000 ] - [ 0.0000832700000000, 0.0005558900000000, 0.0000616400000000 ] - [ 0.0000679300000000, -0.0005564500000000, -0.0001180700000000 ]- atom: 1 displacement: [ -0.0030927296700892, 0.0000000000000000, 0.0095097330765774 ] forces: - [ 0.0164293000000000, 0.0025091700000000, -0.0794156200000000 ] - [ -0.0009739400000000, 0.0000265000000000, 0.0032410200000000 ] - [ -0.0005363300000000, 0.0000377900000000, -0.0000356200000000 ] - [ 0.0005010700000000, 0.0000261300000000, 0.0001149900000000 ] - [ -0.0097163400000000, 0.0015180800000000, 0.0011558100000000 ] - [ -0.0093403400000000, 0.0021919500000000, 0.0007252300000000 ] - [ 0.0002180700000000, -0.0009083100000000, 0.0165337300000000 ] - [ -0.0001682800000000, -0.0002649300000000, 0.0170884700000000 ] - [ -0.0003032800000000, -0.0002055400000000, -0.0004674800000000 ] - [ 0.0000962400000000, 0.0004426300000000, -0.0008632000000000 ] - [ 0.0002974200000000, -0.0002809500000000, 0.0002620900000000 ] - [ -0.0001134800000000, 0.0003677100000000, 0.0006602300000000 ] - [ -0.0078716100000000, -0.0032109800000000, -0.0094091400000000 ] - [ 0.0140091700000000, 0.0004661000000000, -0.0045990900000000 ] - [ -0.0028509100000000, -0.0001076900000000, 0.0045806100000000 ] - [ -0.0083121400000000, -0.0034812500000000, -0.0091536400000000 ] - [ 0.0006190400000000, -0.0003027500000000, 0.0035518600000000 ] - [ 0.0010598700000000, -0.0005821300000000, 0.0033560400000000 ] - [ 0.0035055300000000, 0.0011816000000000, -0.0021699500000000 ] - [ -0.0014843800000000, 0.0004219900000000, 0.0022824400000000 ] - [ -0.0036179000000000, 0.0001950300000000, 0.0052266000000000 ] - [ 0.0147312000000000, 0.0007704500000000, -0.0051558000000000 ] - [ -0.0012261500000000, -0.0005843100000000, -0.0013776300000000 ] - [ -0.0009709300000000, -0.0002092900000000, 0.0006743200000000 ] - [ 0.0011108400000000, -0.0002701100000000, -0.0005195400000000 ] - [ -0.0016679200000000, -0.0008616000000000, -0.0011823900000000 ] - [ 0.0006979400000000, -0.0001683900000000, 0.0015212800000000 ] - [ 0.0011528000000000, -0.0004489700000000, 0.0013192700000000 ] - [ -0.0014843400000000, 0.0004969700000000, 0.0022941300000000 ] - [ 0.0035091000000000, 0.0011117400000000, -0.0022158500000000 ] - [ 0.0003253200000000, 0.0000352400000000, 0.0001203400000000 ] - [ -0.0001840200000000, 0.0000980800000000, 0.0000396000000000 ] - [ 0.0018043700000000, 0.0018714400000000, 0.0017853300000000 ] - [ -0.0033533600000000, -0.0016529000000000, -0.0004059700000000 ] - [ 0.0027983200000000, -0.0004239800000000, -0.0021339500000000 ] - [ -0.0030051700000000, -0.0014625000000000, -0.0015323100000000 ] - [ 0.0022226900000000, 0.0006707600000000, -0.0024629200000000 ] - [ 0.0022521000000000, -0.0005544600000000, -0.0003597500000000 ] - [ 0.0007539600000000, 0.0004136200000000, -0.0027154900000000 ] - [ 0.0021130700000000, 0.0003280400000000, 0.0066865200000000 ] - [ -0.0023689200000000, 0.0007828000000000, 0.0066463300000000 ] - [ 0.0015492100000000, -0.0006014800000000, -0.0024561200000000 ] - [ -0.0010343200000000, 0.0006588700000000, -0.0031746600000000 ] - [ 0.0007895800000000, -0.0007059400000000, -0.0055689100000000 ] - [ 0.0019309000000000, -0.0001828200000000, -0.0022137200000000 ] - [ -0.0042501900000000, 0.0016581600000000, 0.0064919900000000 ] - [ -0.0024893600000000, 0.0009003800000000, 0.0069304600000000 ] - [ -0.0029731200000000, 0.0017417500000000, 0.0071861100000000 ] - [ 0.0028014200000000, 0.0008056800000000, 0.0008746500000000 ] - [ 0.0005885400000000, 0.0002959300000000, -0.0024554500000000 ] - [ -0.0032117700000000, -0.0047350900000000, 0.0085318500000000 ] - [ -0.0018107300000000, -0.0009174000000000, -0.0011617900000000 ] - [ -0.0008180200000000, 0.0001456300000000, -0.0020597100000000 ] - [ 0.0026156300000000, -0.0007529500000000, -0.0014938400000000 ] - [ 0.0007981300000000, 0.0004103000000000, -0.0057495700000000 ] - [ -0.0034864900000000, -0.0042293900000000, 0.0091880100000000 ] - [ -0.0011666900000000, 0.0008967300000000, -0.0027740800000000 ] - [ 0.0025453800000000, 0.0005084100000000, 0.0060752900000000 ] - [ -0.0016136300000000, 0.0005502500000000, 0.0146790000000000 ] - [ -0.0016418600000000, -0.0005574700000000, 0.0144656400000000 ] - [ 0.0001891200000000, 0.0012759100000000, 0.0021230400000000 ] - [ 0.0006081000000000, 0.0002449800000000, -0.0000965500000000 ] - [ 0.0003213000000000, 0.0002174700000000, 0.0002599600000000 ] - [ 0.0009784400000000, 0.0004409900000000, -0.0012257700000000 ] - [ -0.0001316200000000, 0.0003569400000000, -0.0000578100000000 ] - [ -0.0014690600000000, 0.0005777600000000, 0.0014714200000000 ] - [ -0.0003696300000000, -0.0000633000000000, -0.0005322700000000 ] - [ 0.0006835400000000, 0.0002495200000000, 0.0006941400000000 ] - [ 0.0005243300000000, -0.0000548000000000, -0.0002118600000000 ] - [ -0.0009364800000000, 0.0000378300000000, -0.0000543900000000 ] - [ -0.0004259500000000, 0.0000869800000000, -0.0006445700000000 ] - [ -0.0001869300000000, -0.0005592000000000, 0.0000532000000000 ] - [ -0.0004156700000000, -0.0004996600000000, 0.0001872100000000 ] - [ -0.0003447900000000, 0.0002009400000000, -0.0002326400000000 ] - [ 0.0003656800000000, 0.0000633900000000, 0.0000547000000000 ] - [ 0.0009163300000000, 0.0000207600000000, 0.0000822600000000 ] - [ 0.0011851200000000, 0.0002093100000000, 0.0012319500000000 ] - [ -0.0005279200000000, -0.0001775600000000, -0.0002804900000000 ] - [ 0.0003742100000000, -0.0005042800000000, -0.0001932800000000 ] - [ -0.0008442700000000, -0.0006087700000000, -0.0004586200000000 ] - [ 0.0001567200000000, 0.0004565500000000, -0.0013511200000000 ] - [ -0.0011085000000000, 0.0003838000000000, 0.0003342900000000 ] - [ -0.0001807900000000, 0.0005565100000000, -0.0001384400000000 ] - [ 0.0000923700000000, 0.0003541700000000, 0.0000526100000000 ] - [ -0.0005657800000000, 0.0003324000000000, -0.0002407300000000 ] - [ 0.0008192400000000, 0.0004953500000000, 0.0002900300000000 ] - [ 0.0002526000000000, 0.0005744100000000, 0.0000370700000000 ] - [ 0.0002599800000000, -0.0005407000000000, -0.0001594200000000 ]- atom: 5 displacement: [ 0.0099997622494795, 0.0000000000000000, -0.0000689561736544 ] forces: - [ -0.0042314400000000, -0.0006181300000000, -0.0113789500000000 ] - [ -0.0062267100000000, -0.0001553300000000, -0.0020885100000000 ] - [ 0.0047070800000000, -0.0002620000000000, 0.0014206400000000 ] - [ 0.0033144200000000, 0.0002042500000000, 0.0011678500000000 ] - [ -0.1137982100000000, -0.0052495700000000, 0.0111471200000000 ] - [ 0.0006127200000000, 0.0004963100000000, -0.0083054400000000 ] - [ -0.0072595500000000, -0.0003199400000000, 0.0163063900000000 ] - [ -0.0052192300000000, 0.0008730100000000, -0.0053131600000000 ] - [ 0.0067371500000000, 0.0002896300000000, 0.0009307300000000 ] - [ 0.0053438300000000, 0.0007294500000000, 0.0034805600000000 ] - [ 0.0070630500000000, -0.0010930400000000, -0.0008415200000000 ] - [ 0.0048938700000000, -0.0001283500000000, 0.0026870300000000 ] - [ 0.0035691300000000, 0.0008539200000000, -0.0023249700000000 ] - [ -0.0033660300000000, -0.0004296200000000, -0.0082129400000000 ] - [ -0.0010709400000000, -0.0001056000000000, -0.0002295800000000 ] - [ -0.0061812500000000, -0.0042463300000000, 0.0133163800000000 ] - [ -0.0008712000000000, 0.0011369000000000, -0.0072822500000000 ] - [ 0.0035326200000000, -0.0018899200000000, 0.0059617400000000 ] - [ 0.0072513000000000, 0.0002878400000000, 0.0016900200000000 ] - [ 0.0025566900000000, 0.0004213300000000, 0.0016395100000000 ] - [ -0.0094395400000000, 0.0046306000000000, -0.0126941400000000 ] - [ 0.0378774200000000, 0.0046619400000000, -0.0036608600000000 ] - [ 0.0099764700000000, 0.0023672500000000, 0.0111370000000000 ] - [ 0.0027785700000000, 0.0002758400000000, 0.0015453000000000 ] - [ 0.0019871100000000, -0.0004167900000000, 0.0015091800000000 ] - [ 0.0037762600000000, 0.0009200100000000, 0.0009035600000000 ] - [ 0.0030432900000000, -0.0010773600000000, 0.0037776700000000 ] - [ 0.0008430800000000, -0.0005999600000000, -0.0020651600000000 ] - [ 0.0234382200000000, -0.0071237400000000, -0.0133806500000000 ] - [ -0.0020207700000000, -0.0007169400000000, 0.0041047100000000 ] - [ 0.0037563500000000, -0.0004010500000000, 0.0015661300000000 ] - [ 0.0058545800000000, 0.0008894500000000, 0.0002193100000000 ] - [ -0.0020152100000000, -0.0002819600000000, 0.0009439500000000 ] - [ -0.0044101100000000, -0.0033423100000000, -0.0017737400000000 ] - [ 0.0133710600000000, -0.0007723700000000, 0.0007370400000000 ] - [ 0.0030945900000000, 0.0020500300000000, -0.0005225100000000 ] - [ 0.0020156700000000, 0.0001383000000000, 0.0012634300000000 ] - [ -0.0013242000000000, 0.0003071600000000, 0.0009782700000000 ] - [ 0.0006021100000000, 0.0006223100000000, -0.0034801300000000 ] - [ -0.0009450100000000, -0.0005949500000000, 0.0016193300000000 ] - [ -0.0035567000000000, 0.0004927300000000, 0.0014010400000000 ] - [ 0.0012398000000000, 0.0000399400000000, 0.0011625700000000 ] - [ 0.0030788100000000, -0.0011762800000000, 0.0036164600000000 ] - [ 0.0022888100000000, 0.0003579600000000, 0.0035443500000000 ] - [ 0.0136678600000000, -0.0001651800000000, 0.0014292800000000 ] - [ 0.0016234500000000, -0.0026978600000000, -0.0017999400000000 ] - [ 0.0060549700000000, -0.0006496100000000, -0.0067972600000000 ] - [ 0.0027227100000000, -0.0010479500000000, 0.0031966000000000 ] - [ 0.0119329200000000, -0.0026229900000000, -0.0002086100000000 ] - [ -0.0007442200000000, 0.0001668500000000, 0.0087863300000000 ] - [ 0.0066118800000000, 0.0026401600000000, -0.0029634900000000 ] - [ -0.0026102400000000, 0.0000149700000000, -0.0022509700000000 ] - [ 0.0020171100000000, 0.0016503800000000, 0.0017131800000000 ] - [ 0.0127770200000000, 0.0064902400000000, 0.0009940000000000 ] - [ 0.0018422600000000, 0.0003609900000000, -0.0028815000000000 ] - [ 0.0017490300000000, 0.0009221100000000, 0.0039452700000000 ] - [ -0.0026647400000000, 0.0003041700000000, -0.0065449500000000 ] - [ 0.0143046300000000, 0.0028581900000000, 0.0011585300000000 ] - [ 0.0093904600000000, 0.0006778800000000, -0.0010249200000000 ] - [ -0.0036294500000000, -0.0006892400000000, 0.0114718400000000 ] - [ -0.0035214100000000, 0.0027521500000000, -0.0038832500000000 ] - [ -0.0075241100000000, -0.0030328900000000, 0.0036750400000000 ] - [ -0.0024571400000000, 0.0004341200000000, -0.0002843000000000 ] - [ -0.0017412900000000, -0.0007586600000000, -0.0011553200000000 ] - [ -0.0018361200000000, 0.0004971300000000, -0.0014540100000000 ] - [ 0.0002723200000000, -0.0002695100000000, -0.0015924200000000 ] - [ -0.0006905800000000, 0.0001048500000000, 0.0001333100000000 ] - [ -0.0048103000000000, -0.0013298700000000, -0.0030490400000000 ] - [ -0.0035283400000000, 0.0004997700000000, -0.0032160000000000 ] - [ -0.0027379100000000, -0.0000427700000000, -0.0013308400000000 ] - [ -0.0028820000000000, 0.0007461200000000, -0.0020759700000000 ] - [ -0.0013774700000000, -0.0006338300000000, -0.0006250200000000 ] - [ -0.0032924200000000, -0.0004653700000000, -0.0005459700000000 ] - [ -0.0044311700000000, -0.0004957600000000, -0.0003851500000000 ] - [ -0.0019318800000000, 0.0000275400000000, -0.0004900900000000 ] - [ -0.0022418200000000, -0.0003971500000000, -0.0008321300000000 ] - [ -0.0018523200000000, -0.0010265100000000, -0.0007900500000000 ] - [ -0.0019698700000000, 0.0001254700000000, -0.0027002500000000 ] - [ -0.0035878700000000, -0.0002275300000000, -0.0006208100000000 ] - [ -0.0018220400000000, 0.0001965400000000, 0.0026120700000000 ] - [ -0.0015743900000000, 0.0007113500000000, -0.0023112800000000 ] - [ -0.0039380000000000, 0.0015201500000000, -0.0004170900000000 ] - [ -0.0010598100000000, 0.0004867400000000, -0.0002948200000000 ] - [ -0.0027869000000000, 0.0005362200000000, -0.0010575000000000 ] - [ -0.0019145900000000, 0.0001111200000000, 0.0005027500000000 ] - [ -0.0032092900000000, -0.0004541200000000, -0.0012077100000000 ] - [ -0.0015495100000000, 0.0006138100000000, -0.0001567700000000 ] - [ -0.0017174300000000, -0.0004867900000000, -0.0008935300000000 ]- atom: 5 displacement: [ -0.0099997622494795, 0.0000000000000000, 0.0000689561736544 ] forces: - [ 0.0042995900000000, 0.0006283300000000, 0.0114506200000000 ] - [ 0.0062392800000000, 0.0001619300000000, 0.0021567200000000 ] - [ -0.0047057700000000, 0.0002646100000000, -0.0014191400000000 ] - [ -0.0033232100000000, -0.0002061400000000, -0.0011722800000000 ] - [ 0.1134770500000000, 0.0047226800000000, -0.0108708500000000 ] - [ -0.0001785500000000, 0.0001528900000000, 0.0079502700000000 ] - [ 0.0077971400000000, -0.0003370700000000, -0.0168042700000000 ] - [ 0.0048109300000000, -0.0002284000000000, 0.0057351400000000 ] - [ -0.0071344900000000, -0.0009446700000000, -0.0005271600000000 ] - [ -0.0049588600000000, -0.0000793300000000, -0.0038876900000000 ] - [ -0.0066444700000000, 0.0004519200000000, 0.0004294500000000 ] - [ -0.0053066000000000, 0.0007931800000000, -0.0022834000000000 ] - [ -0.0031316100000000, -0.0005779500000000, 0.0021463700000000 ] - [ 0.0026810500000000, 0.0001187800000000, 0.0087690700000000 ] - [ 0.0018616500000000, -0.0002017700000000, -0.0004016700000000 ] - [ 0.0055983200000000, 0.0038834200000000, -0.0131307700000000 ] - [ 0.0004211500000000, -0.0008553000000000, 0.0074261300000000 ] - [ -0.0031065900000000, 0.0016262200000000, -0.0061872400000000 ] - [ -0.0072562800000000, -0.0002192500000000, -0.0016942100000000 ] - [ -0.0025476500000000, -0.0004965400000000, -0.0016388200000000 ] - [ 0.0084577300000000, -0.0042836300000000, 0.0133505100000000 ] - [ -0.0376816500000000, -0.0044493200000000, 0.0030231300000000 ] - [ -0.0095301100000000, -0.0021091700000000, -0.0112600200000000 ] - [ -0.0035486600000000, -0.0005830200000000, -0.0008970800000000 ] - [ -0.0012299400000000, 0.0001122600000000, -0.0021604600000000 ] - [ -0.0042145400000000, -0.0011902100000000, -0.0006949200000000 ] - [ -0.0034777500000000, 0.0013502000000000, -0.0035826500000000 ] - [ -0.0004167600000000, 0.0003247400000000, 0.0018346200000000 ] - [ -0.0231532600000000, 0.0071361800000000, 0.0132324500000000 ] - [ 0.0019872300000000, 0.0006540200000000, -0.0041303900000000 ] - [ -0.0045297200000000, 0.0007088500000000, -0.0009245000000000 ] - [ -0.0050769400000000, -0.0005816800000000, -0.0008594500000000 ] - [ 0.0009986300000000, 0.0013546800000000, -0.0000600500000000 ] - [ 0.0040183100000000, 0.0031569600000000, 0.0029086900000000 ] - [ -0.0121395000000000, 0.0009409400000000, -0.0004322600000000 ] - [ -0.0026972800000000, -0.0018397100000000, -0.0005990200000000 ] - [ -0.0017426100000000, 0.0007201600000000, -0.0015252700000000 ] - [ 0.0009332400000000, -0.0001045400000000, 0.0001475200000000 ] - [ -0.0004763800000000, -0.0005070800000000, 0.0032250700000000 ] - [ 0.0007853700000000, 0.0003452600000000, -0.0012327800000000 ] - [ 0.0037003400000000, -0.0006150700000000, -0.0016765700000000 ] - [ -0.0025092300000000, -0.0002182500000000, -0.0014892600000000 ] - [ -0.0029196800000000, 0.0009193900000000, -0.0039963300000000 ] - [ -0.0022518400000000, -0.0014672800000000, -0.0034210000000000 ] - [ -0.0139516600000000, -0.0006672600000000, -0.0012148700000000 ] - [ -0.0035812900000000, 0.0032734200000000, 0.0014395200000000 ] - [ -0.0061667000000000, 0.0007836500000000, 0.0070984400000000 ] - [ -0.0015121200000000, 0.0008383100000000, -0.0028814700000000 ] - [ -0.0103581500000000, 0.0011436300000000, -0.0003831500000000 ] - [ 0.0006083300000000, -0.0002781200000000, -0.0084492000000000 ] - [ -0.0070523800000000, -0.0039862000000000, 0.0027303200000000 ] - [ 0.0015946000000000, -0.0010935800000000, 0.0031519600000000 ] - [ -0.0009904000000000, -0.0005719700000000, -0.0025888200000000 ] - [ -0.0112652000000000, -0.0062896500000000, -0.0023271500000000 ] - [ -0.0018694800000000, 0.0007582700000000, 0.0026888500000000 ] - [ -0.0020819100000000, -0.0000406000000000, -0.0036947300000000 ] - [ 0.0025227100000000, -0.0000452800000000, 0.0069990900000000 ] - [ -0.0140994600000000, -0.0025201600000000, -0.0014905300000000 ] - [ -0.0093786300000000, 0.0004307200000000, 0.0013455800000000 ] - [ 0.0036474600000000, -0.0004160300000000, -0.0117281000000000 ] - [ 0.0025214300000000, -0.0016569500000000, 0.0047866500000000 ] - [ 0.0071469500000000, 0.0028193300000000, -0.0025430800000000 ] - [ 0.0037136800000000, -0.0002556900000000, 0.0006031900000000 ] - [ 0.0021199600000000, 0.0009542600000000, 0.0000264700000000 ] - [ 0.0021305300000000, 0.0003638500000000, 0.0012045000000000 ] - [ -0.0006358500000000, 0.0004548800000000, 0.0027175900000000 ] - [ 0.0008303100000000, 0.0000103900000000, -0.0003751500000000 ] - [ 0.0046669200000000, 0.0010812000000000, 0.0034428300000000 ] - [ 0.0036571300000000, -0.0006132900000000, 0.0029196000000000 ] - [ 0.0014883500000000, -0.0001388600000000, 0.0010139900000000 ] - [ 0.0030301400000000, -0.0009966600000000, 0.0016755000000000 ] - [ 0.0013843100000000, -0.0004822700000000, 0.0008184600000000 ] - [ 0.0030040500000000, -0.0003939300000000, 0.0007970600000000 ] - [ 0.0031712900000000, 0.0006738500000000, 0.0000701600000000 ] - [ 0.0017952900000000, 0.0000904000000000, 0.0007509100000000 ] - [ 0.0034977800000000, 0.0002169400000000, 0.0011464800000000 ] - [ 0.0028662800000000, -0.0000465700000000, -0.0001066500000000 ] - [ 0.0018343100000000, -0.0002451700000000, 0.0029739800000000 ] - [ 0.0038709500000000, -0.0006310300000000, 0.0003720900000000 ] - [ 0.0008059300000000, -0.0012617700000000, -0.0016948300000000 ] - [ 0.0025888800000000, 0.0003605900000000, 0.0014215500000000 ] - [ 0.0043225100000000, -0.0017169500000000, -0.0007116800000000 ] - [ 0.0010550000000000, 0.0006290100000000, 0.0001132000000000 ] - [ 0.0024983900000000, 0.0003232800000000, 0.0013037400000000 ] - [ 0.0017721900000000, 0.0001346300000000, -0.0000894900000000 ] - [ 0.0033540800000000, 0.0007023400000000, 0.0008041400000000 ] - [ 0.0015540800000000, 0.0005021400000000, 0.0003429400000000 ] - [ 0.0017123400000000, -0.0006293500000000, 0.0006938300000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0027995600000000, 0.0083854000000000, 0.0011178200000000 ] - [ -0.0003652600000000, -0.0034380200000000, 0.0005033900000000 ] - [ 0.0002840500000000, -0.0000075700000000, 0.0002128000000000 ] - [ 0.0003748200000000, 0.0000173900000000, 0.0000805100000000 ] - [ -0.0051759400000000, -0.0915934000000000, 0.0034627400000000 ] - [ 0.0003955800000000, 0.0004825200000000, -0.0007388300000000 ] - [ 0.0001405700000000, 0.0132051700000000, 0.0012867100000000 ] - [ -0.0007663900000000, 0.0002460700000000, -0.0003094500000000 ] - [ 0.0004128000000000, -0.0002693100000000, 0.0002996400000000 ] - [ 0.0006296300000000, 0.0003715800000000, 0.0000820200000000 ] - [ 0.0009899000000000, -0.0004126200000000, -0.0002346100000000 ] - [ 0.0002533900000000, 0.0002907400000000, 0.0003376400000000 ] - [ 0.0004137600000000, 0.0000016300000000, -0.0002909200000000 ] - [ -0.0000736000000000, 0.0007283700000000, -0.0014093700000000 ] - [ 0.0002583400000000, -0.0002624200000000, -0.0002175600000000 ] - [ 0.0118419200000000, 0.0274350200000000, 0.0072061000000000 ] - [ -0.0002951500000000, 0.0005390300000000, -0.0006881200000000 ] - [ 0.0005841500000000, -0.0007418900000000, 0.0004227600000000 ] - [ 0.0002638600000000, 0.0001017900000000, -0.0001202300000000 ] - [ 0.0002244700000000, 0.0000406800000000, 0.0003064000000000 ] - [ -0.0004408700000000, 0.0320067600000000, -0.0070086100000000 ] - [ 0.0048872400000000, -0.0168834200000000, -0.0003972300000000 ] - [ -0.0035383500000000, -0.0027521400000000, -0.0026352800000000 ] - [ -0.0001402800000000, -0.0001314100000000, 0.0004912100000000 ] - [ 0.0007113700000000, -0.0001963600000000, -0.0003118200000000 ] - [ 0.0000536900000000, -0.0000429400000000, 0.0002297500000000 ] - [ 0.0000335900000000, 0.0000365000000000, 0.0003543900000000 ] - [ 0.0001078100000000, -0.0002014200000000, -0.0002066200000000 ] - [ -0.0005227100000000, -0.0042444800000000, 0.0004515100000000 ] - [ 0.0001449800000000, -0.0006302100000000, 0.0011318800000000 ] - [ 0.0000164700000000, 0.0001249600000000, 0.0003734300000000 ] - [ 0.0009365900000000, 0.0002831500000000, -0.0001380500000000 ] - [ -0.0006756100000000, 0.0005807300000000, 0.0004640200000000 ] - [ -0.0009341300000000, 0.0000184600000000, 0.0006385500000000 ] - [ 0.0065524800000000, -0.0046852900000000, -0.0002762800000000 ] - [ 0.0005993600000000, 0.0003805900000000, -0.0006811700000000 ] - [ 0.0003157400000000, 0.0005298800000000, 0.0000979500000000 ] - [ -0.0002574100000000, 0.0000941100000000, 0.0005379800000000 ] - [ 0.0000761400000000, 0.0001589800000000, -0.0006598400000000 ] - [ 0.0001767400000000, -0.0001956600000000, 0.0000924600000000 ] - [ 0.0000545300000000, -0.0001134900000000, 0.0000496700000000 ] - [ -0.0005345300000000, 0.0000790200000000, -0.0002046600000000 ] - [ 0.0003936900000000, -0.0002829900000000, 0.0002122300000000 ] - [ 0.0003317600000000, -0.0026221000000000, 0.0005293600000000 ] - [ -0.0044209400000000, 0.0038537000000000, -0.0069462900000000 ] - [ 0.0013754000000000, 0.0115246400000000, -0.0008576600000000 ] - [ -0.0006589500000000, -0.0017836600000000, -0.0033085600000000 ] - [ 0.0005846200000000, -0.0006175900000000, -0.0001141500000000 ] - [ -0.0016789200000000, -0.0035484800000000, 0.0005142200000000 ] - [ 0.0000135300000000, 0.0004308300000000, 0.0010566900000000 ] - [ -0.0031515700000000, 0.0089270400000000, -0.0006980300000000 ] - [ -0.0006887200000000, -0.0004319100000000, 0.0004720400000000 ] - [ 0.0006720600000000, 0.0005066700000000, -0.0001451100000000 ] - [ 0.0046423200000000, 0.0071282600000000, 0.0000303400000000 ] - [ 0.0000717500000000, 0.0000175500000000, -0.0004193000000000 ] - [ -0.0006236000000000, 0.0008427200000000, 0.0011001600000000 ] - [ -0.0009993100000000, 0.0012270900000000, -0.0009791700000000 ] - [ -0.0044492800000000, 0.0096962800000000, 0.0026821400000000 ] - [ -0.0000446900000000, 0.0060302300000000, 0.0039707400000000 ] - [ -0.0008674400000000, 0.0009470900000000, 0.0008854600000000 ] - [ -0.0003023000000000, -0.0017948900000000, 0.0009074400000000 ] - [ -0.0014621200000000, -0.0001239200000000, 0.0011896400000000 ] - [ 0.0003196200000000, 0.0001183300000000, 0.0001228000000000 ] - [ 0.0000187400000000, 0.0000273000000000, -0.0006391500000000 ] - [ -0.0001340100000000, 0.0004193200000000, -0.0001557600000000 ] - [ -0.0003899300000000, 0.0002496000000000, 0.0004530500000000 ] - [ -0.0000589000000000, 0.0002008800000000, -0.0005981300000000 ] - [ 0.0004628700000000, -0.0004516700000000, 0.0005264200000000 ] - [ 0.0002183800000000, 0.0008666500000000, -0.0012484500000000 ] - [ -0.0008833300000000, -0.0000682900000000, -0.0001838300000000 ] - [ -0.0002061200000000, -0.0000322200000000, -0.0003526300000000 ] - [ -0.0001524100000000, -0.0005663500000000, 0.0000945500000000 ] - [ -0.0004662400000000, -0.0004311300000000, 0.0000644500000000 ] - [ -0.0009972700000000, 0.0000140000000000, -0.0002329700000000 ] - [ -0.0002152900000000, 0.0000391600000000, -0.0000109300000000 ] - [ 0.0004550600000000, -0.0000916400000000, 0.0000713000000000 ] - [ 0.0003280700000000, -0.0005445700000000, -0.0004702500000000 ] - [ -0.0002846300000000, -0.0000635700000000, -0.0001202700000000 ] - [ -0.0002271700000000, -0.0003877700000000, -0.0002315800000000 ] - [ -0.0006490700000000, -0.0004700200000000, 0.0007556700000000 ] - [ 0.0003012600000000, 0.0006255700000000, -0.0006347700000000 ] - [ -0.0001401800000000, 0.0000928200000000, -0.0004788100000000 ] - [ -0.0001189800000000, 0.0005526000000000, -0.0000391400000000 ] - [ -0.0003358600000000, 0.0004211000000000, 0.0000122400000000 ] - [ -0.0002516200000000, 0.0001502300000000, 0.0001359400000000 ] - [ -0.0001885200000000, 0.0000703100000000, -0.0003074400000000 ] - [ -0.0001291000000000, 0.0005606000000000, 0.0000009300000000 ] - [ -0.0002268800000000, -0.0005642300000000, -0.0003180900000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0026790300000000, -0.0083798900000000, -0.0010124000000000 ] - [ 0.0003606100000000, 0.0034466200000000, -0.0004918400000000 ] - [ -0.0002754900000000, 0.0000070600000000, -0.0002183700000000 ] - [ -0.0003772200000000, -0.0000183500000000, -0.0000772700000000 ] - [ 0.0047866000000000, 0.0896004700000000, -0.0026082200000000 ] - [ 0.0000419800000000, 0.0001690900000000, 0.0003228000000000 ] - [ 0.0001246500000000, -0.0138623000000000, -0.0017826300000000 ] - [ 0.0003649000000000, 0.0004049200000000, 0.0006700200000000 ] - [ -0.0007996500000000, -0.0003854900000000, 0.0001042300000000 ] - [ -0.0002112100000000, 0.0002782600000000, -0.0004713500000000 ] - [ -0.0005873100000000, -0.0002374600000000, -0.0001560000000000 ] - [ -0.0006539100000000, 0.0003665700000000, 0.0000714100000000 ] - [ 0.0000164300000000, 0.0002710700000000, 0.0000756400000000 ] - [ -0.0006640300000000, -0.0010441800000000, 0.0019041900000000 ] - [ 0.0005200100000000, -0.0000470500000000, -0.0004259000000000 ] - [ -0.0119442600000000, -0.0275086100000000, -0.0066463300000000 ] - [ -0.0001473000000000, -0.0002663100000000, 0.0008823400000000 ] - [ -0.0001514300000000, 0.0004633500000000, -0.0006272900000000 ] - [ -0.0002526900000000, -0.0000440300000000, 0.0001243400000000 ] - [ -0.0002207100000000, -0.0000995000000000, -0.0003080900000000 ] - [ -0.0002053700000000, -0.0317230400000000, 0.0073718100000000 ] - [ -0.0040274200000000, 0.0172417500000000, -0.0002375700000000 ] - [ 0.0039896900000000, 0.0030506600000000, 0.0023969500000000 ] - [ -0.0006331100000000, -0.0001772300000000, 0.0001440800000000 ] - [ 0.0000631100000000, -0.0001150300000000, -0.0003134100000000 ] - [ -0.0004803100000000, -0.0002262500000000, -0.0000177400000000 ] - [ -0.0004631600000000, 0.0002336600000000, -0.0001384500000000 ] - [ 0.0003082200000000, -0.0000683900000000, -0.0000028500000000 ] - [ 0.0004387000000000, 0.0044067800000000, -0.0004498100000000 ] - [ -0.0001569100000000, 0.0005599100000000, -0.0010608300000000 ] - [ -0.0007910900000000, 0.0001855800000000, 0.0002638600000000 ] - [ -0.0001577800000000, 0.0000229900000000, -0.0005140500000000 ] - [ -0.0003459900000000, 0.0004830300000000, 0.0004276000000000 ] - [ 0.0005494500000000, -0.0002287700000000, 0.0004862500000000 ] - [ -0.0052923000000000, 0.0045001200000000, 0.0002623100000000 ] - [ -0.0001995000000000, -0.0001483100000000, -0.0004606600000000 ] - [ -0.0000403500000000, 0.0003285200000000, -0.0003343300000000 ] - [ -0.0001288100000000, 0.0001116500000000, 0.0005975600000000 ] - [ 0.0000699300000000, -0.0000368500000000, 0.0003902100000000 ] - [ -0.0003228600000000, -0.0000582000000000, 0.0002926000000000 ] - [ 0.0000888400000000, -0.0000079300000000, -0.0003135800000000 ] - [ -0.0007353800000000, -0.0002592200000000, -0.0001032600000000 ] - [ -0.0002462700000000, 0.0000355000000000, -0.0005810700000000 ] - [ -0.0003090400000000, 0.0015052800000000, -0.0003052500000000 ] - [ 0.0041056600000000, -0.0043512500000000, 0.0067247900000000 ] - [ -0.0029350700000000, -0.0111644800000000, 0.0004941700000000 ] - [ 0.0005163300000000, 0.0018758400000000, 0.0034664600000000 ] - [ 0.0006393600000000, 0.0003843900000000, 0.0004473100000000 ] - [ 0.0029923600000000, 0.0022358100000000, -0.0012563900000000 ] - [ -0.0001652300000000, -0.0005628700000000, -0.0007901100000000 ] - [ 0.0031418900000000, -0.0100378200000000, 0.0004432000000000 ] - [ -0.0003257100000000, -0.0006275700000000, 0.0004204600000000 ] - [ 0.0003500200000000, 0.0005507700000000, -0.0007439600000000 ] - [ -0.0040343500000000, -0.0073001200000000, -0.0012168000000000 ] - [ -0.0000711000000000, 0.0010991800000000, 0.0002313400000000 ] - [ 0.0002983300000000, 0.0000590700000000, -0.0008303800000000 ] - [ 0.0008424200000000, -0.0009879800000000, 0.0013616800000000 ] - [ 0.0045985400000000, -0.0080211200000000, -0.0027768300000000 ] - [ 0.0000313900000000, -0.0049286500000000, -0.0035968100000000 ] - [ 0.0008593900000000, -0.0020653300000000, -0.0010909600000000 ] - [ -0.0007433600000000, 0.0028069000000000, -0.0000461900000000 ] - [ 0.0011161800000000, -0.0000842200000000, -0.0000679900000000 ] - [ 0.0009406800000000, 0.0000645100000000, 0.0001917100000000 ] - [ 0.0003531600000000, 0.0001754700000000, -0.0004974500000000 ] - [ 0.0004122200000000, 0.0004401600000000, -0.0000933500000000 ] - [ 0.0000123900000000, -0.0000433900000000, 0.0006666400000000 ] - [ 0.0002072300000000, -0.0000747800000000, 0.0003119900000000 ] - [ -0.0006303900000000, 0.0001914900000000, -0.0001400000000000 ] - [ -0.0000695600000000, -0.0009969600000000, 0.0010076100000000 ] - [ -0.0003859100000000, -0.0001155300000000, -0.0001385700000000 ] - [ 0.0003460600000000, -0.0002165500000000, -0.0000439300000000 ] - [ 0.0001466900000000, -0.0005489500000000, 0.0001010600000000 ] - [ 0.0001785600000000, -0.0004282300000000, 0.0001765400000000 ] - [ -0.0002726200000000, 0.0001656000000000, -0.0000810000000000 ] - [ 0.0000585900000000, 0.0000835200000000, 0.0002769800000000 ] - [ 0.0007997000000000, -0.0000901500000000, 0.0002415400000000 ] - [ 0.0006826400000000, -0.0005196200000000, -0.0004255700000000 ] - [ 0.0001297200000000, -0.0000584300000000, 0.0003816300000000 ] - [ 0.0005023100000000, -0.0004675500000000, -0.0000105400000000 ] - [ -0.0003664300000000, -0.0005976800000000, 0.0001391700000000 ] - [ 0.0007081700000000, 0.0004398300000000, -0.0002627100000000 ] - [ 0.0005121900000000, -0.0002962600000000, -0.0006570300000000 ] - [ 0.0001187800000000, 0.0005623000000000, -0.0001692300000000 ] - [ 0.0000458000000000, 0.0004366600000000, 0.0002287300000000 ] - [ 0.0001022100000000, 0.0001017600000000, 0.0002521700000000 ] - [ 0.0003296200000000, 0.0001788900000000, -0.0000866200000000 ] - [ 0.0001216300000000, 0.0005553400000000, 0.0001991400000000 ] - [ 0.0002182100000000, -0.0005524100000000, 0.0001284400000000 ]- atom: 5 displacement: [ -0.0030927296700892, 0.0000000000000000, 0.0095097330765774 ] forces: - [ -0.0080761700000000, 0.0016831800000000, 0.0013865200000000 ] - [ 0.0018205200000000, 0.0009224500000000, 0.0173192800000000 ] - [ -0.0003757600000000, -0.0000041500000000, -0.0007539200000000 ] - [ -0.0000298300000000, 0.0000040500000000, 0.0004235700000000 ] - [ 0.0447578300000000, 0.0039822900000000, -0.1089546400000000 ] - [ -0.0076298000000000, -0.0002630000000000, 0.0049931000000000 ] - [ 0.0182299400000000, -0.0017578900000000, -0.0068811900000000 ] - [ -0.0038167400000000, 0.0005878400000000, 0.0153804400000000 ] - [ -0.0016667700000000, -0.0003963300000000, -0.0002210200000000 ] - [ 0.0021228000000000, 0.0004375200000000, -0.0007429700000000 ] - [ -0.0024966900000000, -0.0000141300000000, 0.0006710700000000 ] - [ 0.0005677400000000, 0.0003174600000000, 0.0005912300000000 ] - [ -0.0018999000000000, -0.0005760900000000, -0.0001713400000000 ] - [ -0.0105026800000000, -0.0001647300000000, 0.0375979100000000 ] - [ -0.0003942600000000, -0.0002055800000000, 0.0048699900000000 ] - [ 0.0109107500000000, 0.0015601000000000, -0.0021531400000000 ] - [ -0.0019521900000000, 0.0001532400000000, 0.0091723400000000 ] - [ 0.0026174600000000, -0.0018992600000000, 0.0013142400000000 ] - [ -0.0009226700000000, 0.0004879900000000, -0.0029584900000000 ] - [ -0.0000420400000000, 0.0003526400000000, 0.0027535200000000 ] - [ -0.0187124600000000, -0.0039076000000000, 0.0083811800000000 ] - [ -0.0106827500000000, 0.0000977200000000, -0.0084260500000000 ] - [ 0.0067268500000000, 0.0011374500000000, -0.0039051100000000 ] - [ -0.0004201300000000, -0.0000735100000000, 0.0005385700000000 ] - [ 0.0012311400000000, -0.0004948200000000, 0.0012994200000000 ] - [ -0.0018696600000000, -0.0005619600000000, 0.0000307800000000 ] - [ 0.0011858600000000, -0.0003116400000000, -0.0001822400000000 ] - [ -0.0018476200000000, 0.0001520200000000, 0.0035064600000000 ] - [ -0.0168527300000000, 0.0059816800000000, -0.0015498800000000 ] - [ 0.0039175000000000, -0.0000013400000000, 0.0064942000000000 ] - [ -0.0008655200000000, 0.0002500100000000, -0.0001509300000000 ] - [ -0.0013634700000000, -0.0005134000000000, -0.0023804400000000 ] - [ 0.0008255900000000, 0.0006473600000000, 0.0002395500000000 ] - [ -0.0014145100000000, 0.0008293700000000, 0.0026422700000000 ] - [ -0.0009453600000000, 0.0010066600000000, 0.0079782100000000 ] - [ -0.0007183600000000, -0.0022544000000000, -0.0037215600000000 ] - [ 0.0014176400000000, 0.0006466400000000, -0.0039777900000000 ] - [ 0.0011411900000000, 0.0001286300000000, -0.0006165500000000 ] - [ -0.0008961100000000, 0.0002058100000000, -0.0020242400000000 ] - [ 0.0028097000000000, 0.0004264800000000, -0.0006087500000000 ] - [ 0.0018637300000000, -0.0000916500000000, 0.0010343500000000 ] - [ 0.0006458700000000, -0.0007067800000000, -0.0037335200000000 ] - [ 0.0010817700000000, -0.0000589700000000, -0.0063882100000000 ] - [ 0.0034946800000000, -0.0006373300000000, -0.0135747900000000 ] - [ -0.0009594100000000, -0.0029965000000000, 0.0119918100000000 ] - [ -0.0043524600000000, -0.0005705400000000, 0.0090229300000000 ] - [ -0.0049650400000000, 0.0008161800000000, -0.0008420100000000 ] - [ 0.0076984900000000, 0.0064442800000000, -0.0059042500000000 ] - [ -0.0016826000000000, -0.0054157200000000, 0.0077360400000000 ] - [ 0.0053146300000000, 0.0004089900000000, -0.0054595800000000 ] - [ -0.0022392000000000, -0.0001261400000000, 0.0089253600000000 ] - [ -0.0020452500000000, -0.0001927700000000, 0.0007461000000000 ] - [ 0.0007649300000000, -0.0008583200000000, -0.0040387600000000 ] - [ -0.0019457400000000, -0.0056317200000000, 0.0068529300000000 ] - [ -0.0017128200000000, 0.0006207100000000, -0.0050807000000000 ] - [ 0.0075704600000000, -0.0048101200000000, -0.0072291600000000 ] - [ -0.0058394300000000, 0.0003849200000000, -0.0003239100000000 ] - [ -0.0060540000000000, 0.0035944300000000, 0.0109993700000000 ] - [ -0.0087331300000000, 0.0003755000000000, 0.0162095600000000 ] - [ 0.0038690700000000, -0.0005229700000000, 0.0013509400000000 ] - [ -0.0020375700000000, -0.0007528900000000, 0.0007184600000000 ] - [ 0.0042968000000000, 0.0013385100000000, -0.0004580900000000 ] - [ 0.0011374400000000, 0.0001063100000000, 0.0002001200000000 ] - [ 0.0001060200000000, 0.0000556000000000, -0.0010576900000000 ] - [ -0.0003158300000000, 0.0004842900000000, -0.0004609600000000 ] - [ -0.0021520400000000, 0.0007041900000000, -0.0000709100000000 ] - [ 0.0003796100000000, 0.0005177000000000, -0.0042824700000000 ] - [ -0.0014644800000000, 0.0001017400000000, 0.0006862000000000 ] - [ 0.0000509000000000, -0.0002930500000000, 0.0066435100000000 ] - [ -0.0010986100000000, -0.0000109500000000, -0.0004470900000000 ] - [ -0.0004673000000000, 0.0000507600000000, -0.0003216600000000 ] - [ -0.0000959100000000, -0.0005273600000000, 0.0001189000000000 ] - [ 0.0004380300000000, -0.0005433600000000, 0.0001897700000000 ] - [ 0.0003801200000000, 0.0002945300000000, 0.0001539700000000 ] - [ 0.0002468100000000, -0.0000825000000000, -0.0007315100000000 ] - [ 0.0003677300000000, -0.0000689400000000, 0.0001689900000000 ] - [ 0.0012714600000000, -0.0001543100000000, -0.0000407100000000 ] - [ -0.0002615900000000, -0.0001862900000000, 0.0014101800000000 ] - [ 0.0011395000000000, -0.0003924600000000, 0.0003027300000000 ] - [ 0.0006465200000000, -0.0014898400000000, -0.0010752300000000 ] - [ -0.0001814000000000, 0.0010714100000000, -0.0011185900000000 ] - [ 0.0006115300000000, -0.0002461000000000, -0.0000407300000000 ] - [ 0.0002398100000000, 0.0005064700000000, -0.0015322800000000 ] - [ -0.0003830500000000, 0.0003386800000000, 0.0001621000000000 ] - [ 0.0006112700000000, 0.0003709200000000, -0.0005677300000000 ] - [ 0.0008466900000000, 0.0002764000000000, 0.0000746600000000 ] - [ 0.0002316600000000, 0.0005826800000000, 0.0001321000000000 ] - [ -0.0002069900000000, -0.0006764100000000, 0.0017458700000000 ]- atom: 5 displacement: [ 0.0030927296700892, 0.0000000000000000, -0.0095097330765774 ] forces: - [ 0.0080161200000000, -0.0016551600000000, -0.0014530400000000 ] - [ -0.0018558100000000, -0.0009344200000000, -0.0174661700000000 ] - [ 0.0003714600000000, 0.0000026500000000, 0.0007523100000000 ] - [ 0.0000368400000000, -0.0000043800000000, -0.0004214100000000 ] - [ -0.0449546100000000, -0.0049156600000000, 0.1082202100000000 ] - [ 0.0079972100000000, 0.0008875800000000, -0.0054090500000000 ] - [ -0.0178354600000000, 0.0011179100000000, 0.0065845800000000 ] - [ 0.0033903200000000, 0.0000400500000000, -0.0149453500000000 ] - [ 0.0012543600000000, -0.0002365300000000, 0.0006159600000000 ] - [ -0.0016986600000000, 0.0001972700000000, 0.0003326100000000 ] - [ 0.0029318200000000, -0.0006147600000000, -0.0010577300000000 ] - [ -0.0009959800000000, 0.0003299800000000, -0.0001903100000000 ] - [ 0.0023150100000000, 0.0008698400000000, -0.0000349700000000 ] - [ 0.0096553500000000, -0.0001512200000000, -0.0363638500000000 ] - [ 0.0011807900000000, -0.0000862700000000, -0.0054983800000000 ] - [ -0.0113043600000000, -0.0018521400000000, 0.0021455300000000 ] - [ 0.0015565400000000, 0.0001332400000000, -0.0089981500000000 ] - [ -0.0022048600000000, 0.0016102200000000, -0.0014788300000000 ] - [ 0.0009399000000000, -0.0004269100000000, 0.0029556800000000 ] - [ 0.0000321700000000, -0.0004080900000000, -0.0027558300000000 ] - [ 0.0179533000000000, 0.0042653400000000, -0.0077433700000000 ] - [ 0.0115751900000000, 0.0002017300000000, 0.0076617500000000 ] - [ -0.0063674000000000, -0.0008769200000000, 0.0036841800000000 ] - [ -0.0003873300000000, -0.0002224800000000, 0.0000874000000000 ] - [ -0.0004188500000000, 0.0001995300000000, -0.0019311600000000 ] - [ 0.0014434300000000, 0.0002627900000000, 0.0001364400000000 ] - [ -0.0016076100000000, 0.0006065400000000, 0.0003685800000000 ] - [ 0.0022897900000000, -0.0004517400000000, -0.0036708900000000 ] - [ 0.0169032700000000, -0.0059298800000000, 0.0016600100000000 ] - [ -0.0038770100000000, -0.0000438900000000, -0.0065222900000000 ] - [ 0.0000624000000000, 0.0000424200000000, 0.0007809400000000 ] - [ 0.0021612400000000, 0.0008101200000000, 0.0017641000000000 ] - [ -0.0018253600000000, 0.0003619000000000, 0.0006883400000000 ] - [ 0.0010710100000000, -0.0009871300000000, -0.0015527400000000 ] - [ 0.0022355000000000, -0.0012912900000000, -0.0081265200000000 ] - [ 0.0010177800000000, 0.0023712200000000, 0.0026182500000000 ] - [ -0.0011381100000000, 0.0001943400000000, 0.0037360900000000 ] - [ -0.0014598100000000, 0.0000151100000000, 0.0017204500000000 ] - [ 0.0010887900000000, -0.0000876800000000, 0.0017434800000000 ] - [ -0.0029200800000000, -0.0006589600000000, 0.0010273500000000 ] - [ -0.0016869700000000, -0.0000223100000000, -0.0012881700000000 ] - [ -0.0018792900000000, 0.0005320700000000, 0.0034254200000000 ] - [ -0.0009731600000000, -0.0001772700000000, 0.0059571300000000 ] - [ -0.0034788000000000, -0.0004885000000000, 0.0137030500000000 ] - [ 0.0006618000000000, 0.0027042000000000, -0.0124330600000000 ] - [ 0.0029922600000000, 0.0007627400000000, -0.0093339400000000 ] - [ 0.0047187100000000, -0.0006722700000000, 0.0011907400000000 ] - [ -0.0064179700000000, -0.0065847700000000, 0.0061833200000000 ] - [ 0.0027738100000000, 0.0043699200000000, -0.0086084000000000 ] - [ -0.0055427900000000, -0.0005229600000000, 0.0057287700000000 ] - [ 0.0023958700000000, -0.0007527900000000, -0.0091585000000000 ] - [ 0.0010338700000000, -0.0008297600000000, 0.0001599600000000 ] - [ 0.0002335300000000, 0.0018793900000000, 0.0031113100000000 ] - [ 0.0025738400000000, 0.0056069200000000, -0.0079897800000000 ] - [ 0.0017323900000000, 0.0004955300000000, 0.0048854600000000 ] - [ -0.0078113000000000, 0.0056317700000000, 0.0074336000000000 ] - [ 0.0057378500000000, -0.0001410600000000, 0.0007158000000000 ] - [ 0.0062015100000000, -0.0032586600000000, -0.0113666000000000 ] - [ 0.0082457200000000, 0.0007133500000000, -0.0140522800000000 ] - [ -0.0038262300000000, -0.0005875700000000, -0.0014284300000000 ] - [ 0.0010450900000000, 0.0017653600000000, 0.0002386200000000 ] - [ -0.0046093900000000, -0.0014834100000000, 0.0015399800000000 ] - [ 0.0001153000000000, 0.0000543000000000, 0.0001082000000000 ] - [ 0.0002282400000000, 0.0000939500000000, -0.0000480600000000 ] - [ 0.0005978200000000, 0.0003618000000000, 0.0002212400000000 ] - [ 0.0017985000000000, -0.0005440200000000, 0.0011902500000000 ] - [ -0.0002073500000000, -0.0004020700000000, 0.0040097300000000 ] - [ 0.0013646400000000, -0.0003331000000000, -0.0002657300000000 ] - [ 0.0001495700000000, 0.0001722500000000, -0.0069411400000000 ] - [ -0.0001599700000000, -0.0001474600000000, 0.0001418900000000 ] - [ 0.0005921900000000, -0.0002880500000000, -0.0000890800000000 ] - [ 0.0000911800000000, -0.0005904400000000, 0.0000495500000000 ] - [ -0.0007160800000000, -0.0002986900000000, 0.0000537200000000 ] - [ -0.0016278300000000, -0.0001245700000000, -0.0004673100000000 ] - [ -0.0004333100000000, 0.0002003400000000, 0.0010155800000000 ] - [ 0.0008902500000000, -0.0000958300000000, 0.0001433800000000 ] - [ -0.0002616000000000, -0.0008573500000000, -0.0008755000000000 ] - [ 0.0000717600000000, 0.0000685700000000, -0.0011422100000000 ] - [ -0.0008631800000000, -0.0004487600000000, -0.0005514600000000 ] - [ -0.0016632200000000, 0.0004702400000000, 0.0019822800000000 ] - [ 0.0011913900000000, -0.0000609400000000, 0.0001961200000000 ] - [ -0.0002874500000000, 0.0001002300000000, -0.0010600000000000 ] - [ -0.0002398100000000, 0.0006109300000000, 0.0013574600000000 ] - [ 0.0001019000000000, 0.0005119100000000, 0.0000824900000000 ] - [ -0.0007443300000000, -0.0001313200000000, 0.0009688100000000 ] - [ -0.0007178700000000, -0.0000399800000000, -0.0004807600000000 ] - [ -0.0002337200000000, 0.0005342100000000, 0.0000438000000000 ] - [ 0.0002144000000000, -0.0004402800000000, -0.0019215100000000 ]- atom: 13 displacement: [ 0.0099997622494795, 0.0000000000000000, -0.0000689561736544 ] forces: - [ 0.0164711800000000, -0.0004866500000000, -0.0031365000000000 ] - [ -0.0002327000000000, 0.0001597900000000, 0.0007780500000000 ] - [ 0.0041540100000000, -0.0002267100000000, -0.0001616500000000 ] - [ 0.0002098800000000, 0.0000087400000000, 0.0010317000000000 ] - [ 0.0031606600000000, -0.0001426800000000, -0.0009133900000000 ] - [ -0.0057871400000000, 0.0121947300000000, 0.0095787000000000 ] - [ -0.0004184000000000, -0.0002679600000000, -0.0023246400000000 ] - [ 0.0030934900000000, -0.0000230800000000, 0.0038209100000000 ] - [ 0.0095291200000000, -0.0040706500000000, 0.0102588400000000 ] - [ 0.0041887600000000, 0.0006009400000000, -0.0006490700000000 ] - [ 0.0034533100000000, -0.0005865900000000, 0.0023218500000000 ] - [ 0.0004427400000000, 0.0004470700000000, -0.0017905800000000 ] - [ -0.2891205300000000, -0.0035209400000000, -0.0090976600000000 ] - [ 0.0026094700000000, -0.0003166700000000, 0.0013899000000000 ] - [ -0.0074955900000000, -0.0001519100000000, 0.0088546500000000 ] - [ 0.0026999100000000, 0.0007862700000000, 0.0009022600000000 ] - [ 0.0017005500000000, -0.0004826800000000, 0.0019641000000000 ] - [ -0.0013120900000000, 0.0005754100000000, -0.0041201500000000 ] - [ -0.0225693700000000, 0.0041286300000000, -0.0161246700000000 ] - [ -0.0025370900000000, 0.0000369100000000, -0.0118936700000000 ] - [ 0.0009814600000000, -0.0000164300000000, 0.0007720600000000 ] - [ 0.0025669600000000, 0.0005112500000000, -0.0097300000000000 ] - [ 0.0028645100000000, 0.0009759100000000, 0.0007616900000000 ] - [ 0.0042678300000000, -0.0007285000000000, -0.0071188300000000 ] - [ 0.0020575200000000, -0.0003731700000000, 0.0003839900000000 ] - [ 0.0042830800000000, 0.0174678800000000, -0.0089168900000000 ] - [ -0.0009181900000000, 0.0004028800000000, -0.0042632800000000 ] - [ 0.0021373800000000, -0.0007954100000000, 0.0017885000000000 ] - [ 0.0027888300000000, 0.0001134700000000, 0.0010145000000000 ] - [ 0.0029608800000000, -0.0000206900000000, 0.0014998400000000 ] - [ -0.0025252800000000, 0.0007767800000000, 0.0050409600000000 ] - [ 0.0033425500000000, 0.0005935700000000, 0.0004991800000000 ] - [ 0.0323499800000000, -0.0054745100000000, 0.0068747400000000 ] - [ 0.0017391200000000, 0.0011799200000000, 0.0040834400000000 ] - [ -0.0000777100000000, 0.0002764500000000, 0.0002468000000000 ] - [ -0.0016222200000000, -0.0007389800000000, -0.0010251100000000 ] - [ 0.0007094900000000, -0.0004452700000000, -0.0046089200000000 ] - [ 0.0060643600000000, 0.0009257200000000, 0.0046925200000000 ] - [ 0.0012239800000000, -0.0003372700000000, 0.0047434500000000 ] - [ 0.1594354800000000, 0.0238248300000000, 0.0840763700000000 ] - [ 0.0975000600000000, -0.0212656400000000, -0.0670066000000000 ] - [ 0.0014070600000000, -0.0000650500000000, -0.0032441600000000 ] - [ -0.0013264700000000, 0.0003653600000000, -0.0016011800000000 ] - [ -0.0004327400000000, -0.0005567000000000, -0.0007019100000000 ] - [ -0.0008414200000000, -0.0005890800000000, 0.0000996900000000 ] - [ -0.0017398600000000, -0.0008614400000000, 0.0019305400000000 ] - [ -0.0019870400000000, 0.0000282000000000, -0.0008423800000000 ] - [ -0.0007810600000000, -0.0006470200000000, -0.0014545800000000 ] - [ -0.0009432500000000, -0.0010665200000000, -0.0008429100000000 ] - [ -0.0007859200000000, 0.0000639700000000, -0.0010691500000000 ] - [ -0.0015924700000000, -0.0005731200000000, 0.0022114200000000 ] - [ 0.0006162400000000, -0.0000571500000000, 0.0019772300000000 ] - [ -0.0007608500000000, 0.0006281000000000, -0.0014240800000000 ] - [ -0.0016022100000000, 0.0005546000000000, -0.0004661800000000 ] - [ 0.0004319100000000, 0.0004572300000000, -0.0026049900000000 ] - [ -0.0034513100000000, 0.0016415100000000, -0.0017005000000000 ] - [ 0.0013806200000000, -0.0006310300000000, 0.0023946200000000 ] - [ -0.0027433100000000, -0.0000469900000000, -0.0001363900000000 ] - [ -0.0013810900000000, 0.0006776600000000, 0.0005812900000000 ] - [ -0.0007487500000000, -0.0026751700000000, 0.0045582100000000 ] - [ -0.0020425800000000, 0.0001229600000000, -0.0000851300000000 ] - [ -0.0020269200000000, -0.0009444300000000, 0.0002176700000000 ] - [ 0.0001988900000000, -0.0007717500000000, -0.0025274300000000 ] - [ 0.0006357400000000, 0.0002680300000000, 0.0017967800000000 ] - [ -0.0009555400000000, 0.0003188800000000, -0.0002608200000000 ] - [ -0.0021307400000000, 0.0008046200000000, 0.0005444100000000 ] - [ -0.0007504200000000, 0.0002017600000000, -0.0014924400000000 ] - [ -0.0023133100000000, -0.0005508100000000, -0.0002927600000000 ] - [ -0.0014026600000000, -0.0000788000000000, -0.0007828900000000 ] - [ -0.0016851900000000, 0.0000879900000000, -0.0001849400000000 ] - [ 0.0010228600000000, -0.0009288800000000, 0.0023989800000000 ] - [ 0.0002895500000000, -0.0007248200000000, -0.0018060000000000 ] - [ 0.0000097100000000, 0.0002688000000000, -0.0019655900000000 ] - [ -0.0036419000000000, 0.0000055400000000, -0.0011096900000000 ] - [ -0.0011365300000000, 0.0003297700000000, 0.0088591100000000 ] - [ -0.0019135700000000, -0.0011404700000000, 0.0013630000000000 ] - [ -0.0028360300000000, -0.0122866100000000, -0.0080278200000000 ] - [ 0.0021269400000000, -0.0020700700000000, 0.0074606400000000 ] - [ -0.0025258400000000, -0.0005218600000000, -0.0011701000000000 ] - [ -0.0018193900000000, -0.0004604400000000, -0.0004979600000000 ] - [ 0.0014735500000000, 0.0010591300000000, 0.0013372100000000 ] - [ 0.0094552000000000, -0.0030783400000000, -0.0073541500000000 ] - [ -0.0005925400000000, 0.0005148600000000, -0.0009073100000000 ] - [ -0.0026397500000000, 0.0013034300000000, 0.0015898600000000 ] - [ -0.0016737100000000, 0.0006527400000000, -0.0011366500000000 ] - [ -0.0048545900000000, -0.0047519700000000, -0.0024498000000000 ] - [ -0.0040074100000000, 0.0007208100000000, 0.0041197700000000 ] - [ -0.0013521300000000, -0.0005122100000000, 0.0002020700000000 ]- atom: 13 displacement: [ -0.0099997622494795, 0.0000000000000000, 0.0000689561736544 ] forces: - [ -0.0162429500000000, 0.0004887100000000, 0.0031033100000000 ] - [ 0.0002251600000000, -0.0001597000000000, -0.0007899400000000 ] - [ -0.0041562200000000, 0.0002269000000000, 0.0001615000000000 ] - [ -0.0002075600000000, -0.0000076900000000, -0.0010300400000000 ] - [ -0.0035492100000000, -0.0005198800000000, 0.0013058500000000 ] - [ 0.0060353400000000, -0.0115090900000000, -0.0099450300000000 ] - [ 0.0007969200000000, -0.0003862800000000, 0.0019062100000000 ] - [ -0.0035060300000000, 0.0006819000000000, -0.0033998600000000 ] - [ -0.0099633700000000, 0.0034479300000000, -0.0099232600000000 ] - [ -0.0037927500000000, 0.0000507400000000, 0.0002581900000000 ] - [ -0.0030582300000000, -0.0000718800000000, -0.0027181700000000 ] - [ -0.0008111500000000, 0.0002155300000000, 0.0021948000000000 ] - [ 0.2812947900000000, 0.0017064800000000, 0.0073493000000000 ] - [ -0.0033762400000000, 0.0000028200000000, -0.0007388500000000 ] - [ 0.0082124500000000, -0.0001633400000000, -0.0095633400000000 ] - [ -0.0031243000000000, -0.0010616600000000, -0.0006985800000000 ] - [ -0.0021359800000000, 0.0007625200000000, -0.0017634300000000 ] - [ 0.0017444900000000, -0.0008588500000000, 0.0039044500000000 ] - [ 0.0226062200000000, -0.0040948600000000, 0.0161788900000000 ] - [ 0.0026023300000000, -0.0000626800000000, 0.0118814600000000 ] - [ -0.0017579600000000, 0.0003276200000000, -0.0001399100000000 ] - [ -0.0018328600000000, -0.0001952500000000, 0.0090462600000000 ] - [ -0.0024320000000000, -0.0006968300000000, -0.0009660400000000 ] - [ -0.0050355300000000, 0.0004240000000000, 0.0078155700000000 ] - [ -0.0012843700000000, 0.0000638400000000, -0.0010248100000000 ] - [ -0.0045110900000000, -0.0179463200000000, 0.0092681500000000 ] - [ 0.0004990400000000, -0.0001264600000000, 0.0044619700000000 ] - [ -0.0017101300000000, 0.0005179400000000, -0.0019916200000000 ] - [ -0.0027903700000000, -0.0000552800000000, -0.0010185000000000 ] - [ -0.0029602800000000, -0.0000379600000000, -0.0014921900000000 ] - [ 0.0017683800000000, -0.0004673200000000, -0.0044009100000000 ] - [ -0.0025769000000000, -0.0002850400000000, -0.0011463100000000 ] - [ -0.0333090800000000, 0.0071189200000000, -0.0062657300000000 ] - [ -0.0021120700000000, -0.0013626000000000, -0.0029924700000000 ] - [ 0.0013468800000000, -0.0000941900000000, 0.0000775700000000 ] - [ 0.0020059800000000, 0.0009439400000000, -0.0001099700000000 ] - [ -0.0004027500000000, 0.0013123100000000, 0.0043810800000000 ] - [ -0.0064651100000000, -0.0007559900000000, -0.0035361800000000 ] - [ -0.0010899200000000, 0.0004616800000000, -0.0049964400000000 ] - [ -0.1532911100000000, -0.0219179200000000, -0.0785363100000000 ] - [ -0.0955180100000000, 0.0205331600000000, 0.0634245800000000 ] - [ -0.0026397800000000, -0.0001247600000000, 0.0029347800000000 ] - [ 0.0014821300000000, -0.0006183300000000, 0.0012070700000000 ] - [ 0.0004434200000000, -0.0005578000000000, 0.0009074000000000 ] - [ 0.0005622100000000, -0.0002682100000000, 0.0001535600000000 ] - [ 0.0004871700000000, 0.0010491600000000, -0.0022294500000000 ] - [ 0.0018398800000000, 0.0000962300000000, 0.0011052600000000 ] - [ 0.0020606500000000, 0.0004600600000000, 0.0017567000000000 ] - [ 0.0019631900000000, -0.0000047900000000, -0.0000471800000000 ] - [ 0.0006502000000000, -0.0001878200000000, 0.0013395500000000 ] - [ 0.0018851900000000, -0.0002931300000000, -0.0024389400000000 ] - [ -0.0016427500000000, -0.0010065100000000, -0.0010776200000000 ] - [ 0.0017841400000000, 0.0004405400000000, 0.0005315900000000 ] - [ 0.0019839200000000, -0.0007605900000000, -0.0006622500000000 ] - [ -0.0004323600000000, 0.0006599500000000, 0.0024425900000000 ] - [ 0.0031619400000000, -0.0007653500000000, 0.0019288900000000 ] - [ -0.0015269500000000, 0.0008838000000000, -0.0019942300000000 ] - [ 0.0028740200000000, 0.0003027100000000, -0.0002467800000000 ] - [ 0.0013846000000000, 0.0004396800000000, -0.0003847200000000 ] - [ 0.0007738300000000, 0.0015452800000000, -0.0047488500000000 ] - [ 0.0010195300000000, 0.0009448300000000, 0.0009753000000000 ] - [ 0.0016470500000000, 0.0007410100000000, 0.0009151300000000 ] - [ 0.0010611400000000, 0.0009576400000000, 0.0028506000000000 ] - [ -0.0002846500000000, -0.0000845400000000, -0.0029269200000000 ] - [ 0.0012372100000000, 0.0005391800000000, 0.0000105500000000 ] - [ 0.0017479200000000, -0.0005988900000000, 0.0005842400000000 ] - [ 0.0008872900000000, -0.0000773000000000, 0.0012209400000000 ] - [ 0.0021668200000000, 0.0002986500000000, 0.0006834900000000 ] - [ 0.0015404800000000, -0.0000458100000000, 0.0005150000000000 ] - [ 0.0004191000000000, -0.0002688600000000, -0.0001357000000000 ] - [ -0.0008815400000000, 0.0006786600000000, -0.0027996600000000 ] - [ -0.0002860200000000, -0.0003890200000000, 0.0020086800000000 ] - [ -0.0003015600000000, -0.0011327900000000, 0.0022145600000000 ] - [ 0.0023790700000000, 0.0001728500000000, 0.0007944900000000 ] - [ 0.0009723700000000, -0.0001914800000000, -0.0086162700000000 ] - [ 0.0031786400000000, 0.0009654000000000, -0.0010521200000000 ] - [ 0.0037025500000000, 0.0113073700000000, 0.0070505900000000 ] - [ -0.0022670500000000, 0.0019459400000000, -0.0072002000000000 ] - [ 0.0028121800000000, -0.0003331800000000, 0.0009244000000000 ] - [ 0.0007984200000000, -0.0006095400000000, 0.0013908700000000 ] - [ -0.0004613800000000, 0.0000118000000000, -0.0022265300000000 ] - [ -0.0091176100000000, 0.0028795200000000, 0.0062457700000000 ] - [ 0.0005847500000000, 0.0006003100000000, 0.0007057900000000 ] - [ 0.0023582200000000, -0.0004523700000000, -0.0013530900000000 ] - [ 0.0015255800000000, -0.0004006000000000, 0.0015316800000000 ] - [ 0.0049533300000000, 0.0050177800000000, 0.0020317000000000 ] - [ 0.0040320300000000, 0.0003862200000000, -0.0039484900000000 ] - [ 0.0013470200000000, -0.0006027900000000, -0.0004034100000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0029860900000000, -0.0016522400000000, -0.0025279700000000 ] - [ -0.0001740200000000, 0.0002298800000000, 0.0004042000000000 ] - [ 0.0016127700000000, -0.0000760200000000, -0.0002254200000000 ] - [ 0.0002576800000000, -0.0000047500000000, 0.0004014100000000 ] - [ 0.0004985900000000, -0.0004844400000000, -0.0003501100000000 ] - [ -0.0037632600000000, 0.0277587100000000, 0.0003723400000000 ] - [ -0.0008025500000000, 0.0000561200000000, -0.0005033800000000 ] - [ 0.0015680700000000, -0.0002499800000000, 0.0025905700000000 ] - [ 0.0020468500000000, -0.0032539500000000, 0.0019574000000000 ] - [ 0.0012561200000000, 0.0004430600000000, -0.0002627800000000 ] - [ 0.0014194800000000, -0.0004448500000000, 0.0007061500000000 ] - [ 0.0002523200000000, 0.0002862200000000, 0.0000119400000000 ] - [ -0.0020132300000000, -0.2795932900000000, 0.0181565900000000 ] - [ 0.0002763600000000, 0.0002372600000000, 0.0003372100000000 ] - [ -0.0020988100000000, -0.0045189500000000, 0.0048347000000000 ] - [ 0.0007088500000000, 0.0001570900000000, 0.0002870200000000 ] - [ 0.0004122700000000, -0.0000328000000000, 0.0007862700000000 ] - [ -0.0005155500000000, -0.0002064100000000, -0.0006323900000000 ] - [ -0.0003583000000000, -0.0027990600000000, 0.0031508900000000 ] - [ -0.0022385800000000, 0.0116203600000000, -0.0100774000000000 ] - [ -0.0001103900000000, 0.0001396500000000, 0.0004993600000000 ] - [ -0.0004720600000000, -0.0001474100000000, -0.0017216800000000 ] - [ 0.0010413000000000, 0.0003954900000000, 0.0001042900000000 ] - [ -0.0002399100000000, -0.0005656200000000, -0.0002568400000000 ] - [ 0.0009398600000000, -0.0002325500000000, -0.0000068600000000 ] - [ 0.0173571800000000, 0.0428932700000000, 0.0101487100000000 ] - [ -0.0004865900000000, 0.0002702700000000, -0.0005470100000000 ] - [ 0.0008698200000000, -0.0003796000000000, 0.0005887100000000 ] - [ 0.0008644500000000, 0.0000799000000000, 0.0003075800000000 ] - [ 0.0010254800000000, 0.0000149000000000, 0.0004901400000000 ] - [ -0.0012900000000000, 0.0010779600000000, 0.0016371000000000 ] - [ 0.0013228700000000, 0.0003183600000000, -0.0002638600000000 ] - [ -0.0156594500000000, 0.1703075800000000, -0.0607255000000000 ] - [ 0.0008078900000000, 0.0012616000000000, -0.0010568500000000 ] - [ 0.0006433600000000, 0.0000933200000000, 0.0001368000000000 ] - [ -0.0004417300000000, -0.0002808800000000, -0.0007666500000000 ] - [ 0.0003718500000000, -0.0004549600000000, -0.0023760200000000 ] - [ 0.0045404500000000, -0.0109098200000000, -0.0041123000000000 ] - [ 0.0018801700000000, -0.0007645800000000, 0.0009061100000000 ] - [ 0.0273354800000000, 0.0284294600000000, 0.0179693500000000 ] - [ -0.0200471400000000, 0.0256494000000000, 0.0229307300000000 ] - [ 0.0004350800000000, 0.0015294300000000, -0.0003465300000000 ] - [ -0.0003112500000000, 0.0000273200000000, -0.0006812500000000 ] - [ -0.0000775100000000, -0.0005351800000000, -0.0002931500000000 ] - [ -0.0001626200000000, -0.0004962000000000, 0.0000972400000000 ] - [ -0.0012114300000000, 0.0004610900000000, 0.0008536500000000 ] - [ -0.0006644900000000, 0.0000520600000000, -0.0001001300000000 ] - [ -0.0002642500000000, -0.0013952900000000, -0.0003455000000000 ] - [ 0.0000929000000000, -0.0007114900000000, -0.0005291100000000 ] - [ -0.0002767700000000, -0.0000128800000000, -0.0002812400000000 ] - [ 0.0005662100000000, -0.0004880500000000, 0.0002411200000000 ] - [ 0.0000283400000000, -0.0006474000000000, 0.0005079600000000 ] - [ 0.0000655800000000, 0.0005118200000000, -0.0008386300000000 ] - [ -0.0003161600000000, 0.0001131300000000, -0.0005218700000000 ] - [ 0.0001793100000000, 0.0004716900000000, -0.0012525000000000 ] - [ -0.0007701000000000, 0.0011506700000000, -0.0001959100000000 ] - [ 0.0005315300000000, 0.0000306500000000, 0.0007126900000000 ] - [ -0.0009049600000000, 0.0001322300000000, -0.0000204400000000 ] - [ -0.0003540900000000, 0.0006305300000000, 0.0006985100000000 ] - [ 0.0005110500000000, -0.0064572900000000, 0.0001065900000000 ] - [ -0.0009847100000000, 0.0003865900000000, 0.0003079800000000 ] - [ -0.0007931300000000, -0.0003502200000000, 0.0004511500000000 ] - [ 0.0005447000000000, -0.0003030000000000, -0.0008756800000000 ] - [ 0.0002059100000000, -0.0019526800000000, -0.0000129600000000 ] - [ -0.0002344300000000, 0.0003594500000000, -0.0002403100000000 ] - [ -0.0008327400000000, 0.0003194800000000, 0.0005571100000000 ] - [ -0.0002068700000000, 0.0001068200000000, -0.0006434700000000 ] - [ -0.0007611400000000, -0.0002521300000000, 0.0000663900000000 ] - [ -0.0004023300000000, -0.0000605200000000, -0.0002991600000000 ] - [ -0.0010090100000000, 0.0000008500000000, -0.0002367900000000 ] - [ 0.0001723800000000, -0.0003398200000000, 0.0001744100000000 ] - [ 0.0000240100000000, -0.0005750500000000, -0.0005799500000000 ] - [ -0.0000270000000000, -0.0003183500000000, -0.0006175900000000 ] - [ -0.0018310900000000, -0.0000586400000000, -0.0003748300000000 ] - [ -0.0028690800000000, -0.0040305800000000, 0.0037378500000000 ] - [ 0.0002465100000000, 0.0000360600000000, 0.0003723300000000 ] - [ -0.0042726000000000, 0.0077944000000000, -0.0030764800000000 ] - [ -0.0001463400000000, -0.0000589400000000, 0.0010240900000000 ] - [ -0.0008260200000000, -0.0003282400000000, -0.0003519200000000 ] - [ -0.0009671300000000, -0.0005127500000000, 0.0001246200000000 ] - [ 0.0005803000000000, 0.0006712700000000, 0.0000829400000000 ] - [ 0.0019197000000000, 0.0009010700000000, 0.0010768700000000 ] - [ -0.0001999600000000, 0.0005396400000000, -0.0004834000000000 ] - [ -0.0005782700000000, 0.0002824100000000, 0.0004031700000000 ] - [ -0.0006842800000000, 0.0003244300000000, -0.0002541100000000 ] - [ -0.0045938700000000, -0.0022767300000000, -0.0029342000000000 ] - [ 0.0001425300000000, 0.0011999300000000, 0.0013637100000000 ] - [ -0.0002964600000000, -0.0005392900000000, 0.0001242300000000 ]- atom: 13 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0030654600000000, 0.0016654800000000, 0.0025467900000000 ] - [ 0.0001765200000000, -0.0002286500000000, -0.0004120700000000 ] - [ -0.0016459700000000, 0.0000773100000000, 0.0002327000000000 ] - [ -0.0002521400000000, 0.0000067500000000, -0.0004073700000000 ] - [ -0.0009052400000000, -0.0002031900000000, 0.0007555500000000 ] - [ 0.0043427500000000, -0.0272063900000000, -0.0006187700000000 ] - [ 0.0011845500000000, -0.0007334200000000, 0.0001180400000000 ] - [ -0.0019802800000000, 0.0009363600000000, -0.0022133200000000 ] - [ -0.0024449100000000, 0.0025631100000000, -0.0015846400000000 ] - [ -0.0008676700000000, 0.0002364300000000, -0.0001270500000000 ] - [ -0.0010299900000000, -0.0002342000000000, -0.0011083200000000 ] - [ -0.0006617900000000, 0.0003979800000000, 0.0003878000000000 ] - [ 0.0029093600000000, 0.2908730100000000, -0.0234059600000000 ] - [ -0.0010540200000000, -0.0005463500000000, 0.0003121100000000 ] - [ 0.0029005700000000, 0.0042177300000000, -0.0055697600000000 ] - [ -0.0011477900000000, -0.0004419800000000, -0.0000949000000000 ] - [ -0.0008474500000000, 0.0003162300000000, -0.0006012600000000 ] - [ 0.0009328600000000, -0.0000784700000000, 0.0004678500000000 ] - [ 0.0005096300000000, 0.0028205100000000, -0.0028717100000000 ] - [ 0.0022004100000000, -0.0116040600000000, 0.0101714700000000 ] - [ -0.0006708500000000, 0.0001637200000000, 0.0001424800000000 ] - [ 0.0012764400000000, 0.0004634200000000, 0.0009712700000000 ] - [ -0.0006259400000000, -0.0001172700000000, -0.0002983400000000 ] - [ -0.0005301600000000, 0.0002634400000000, 0.0009142400000000 ] - [ -0.0001705600000000, -0.0000697200000000, -0.0006353700000000 ] - [ -0.0182060000000000, -0.0432084000000000, -0.0101810200000000 ] - [ 0.0000465000000000, 0.0000140800000000, 0.0007713500000000 ] - [ -0.0004483900000000, 0.0001000200000000, -0.0007892900000000 ] - [ -0.0008759700000000, -0.0000203500000000, -0.0003120100000000 ] - [ -0.0010380500000000, -0.0000747600000000, -0.0004972600000000 ] - [ 0.0005377400000000, -0.0007744500000000, -0.0010091500000000 ] - [ -0.0005592200000000, -0.0000184700000000, -0.0003803300000000 ] - [ 0.0144994000000000, -0.1795608000000000, 0.0665454600000000 ] - [ -0.0011976400000000, -0.0014190400000000, 0.0021545400000000 ] - [ 0.0006494600000000, 0.0000524800000000, 0.0001748700000000 ] - [ 0.0008411400000000, 0.0004628300000000, -0.0003655400000000 ] - [ -0.0001352600000000, 0.0013041700000000, 0.0021707200000000 ] - [ -0.0049136000000000, 0.0109782100000000, 0.0051752200000000 ] - [ -0.0017233900000000, 0.0008864400000000, -0.0012371500000000 ] - [ -0.0273577600000000, -0.0290252600000000, -0.0173921400000000 ] - [ 0.0200308700000000, -0.0256653100000000, -0.0231724000000000 ] - [ -0.0017379300000000, -0.0016922400000000, 0.0000437800000000 ] - [ 0.0004936500000000, -0.0003031300000000, 0.0002997400000000 ] - [ 0.0000733800000000, -0.0005799100000000, 0.0005335200000000 ] - [ -0.0000807400000000, -0.0003258000000000, 0.0001406000000000 ] - [ -0.0000756900000000, -0.0003509300000000, -0.0011643600000000 ] - [ 0.0005216400000000, 0.0000697600000000, 0.0003875000000000 ] - [ 0.0015743000000000, 0.0012762800000000, 0.0006585800000000 ] - [ 0.0009435000000000, -0.0003514400000000, -0.0003669000000000 ] - [ 0.0001305600000000, -0.0001081600000000, 0.0005665100000000 ] - [ -0.0003313600000000, -0.0003105400000000, -0.0004702700000000 ] - [ -0.0010604900000000, -0.0004282400000000, 0.0003789700000000 ] - [ 0.0009715700000000, 0.0005521200000000, -0.0000561600000000 ] - [ 0.0007185300000000, -0.0003000100000000, -0.0006149300000000 ] - [ -0.0001718400000000, 0.0006420600000000, 0.0010440100000000 ] - [ 0.0005268800000000, -0.0003450700000000, 0.0004336800000000 ] - [ -0.0007154600000000, 0.0002480800000000, -0.0003330900000000 ] - [ 0.0010919700000000, 0.0001400500000000, -0.0003687900000000 ] - [ 0.0003440800000000, 0.0004825600000000, -0.0004678500000000 ] - [ -0.0005869600000000, 0.0053580700000000, -0.0002776700000000 ] - [ -0.0000427700000000, 0.0006853000000000, 0.0005883500000000 ] - [ 0.0004050000000000, 0.0001741300000000, 0.0006847100000000 ] - [ 0.0007410600000000, 0.0004485100000000, 0.0011952500000000 ] - [ 0.0001994000000000, 0.0021289500000000, -0.0011397000000000 ] - [ 0.0004842900000000, 0.0004617700000000, 0.0000024900000000 ] - [ 0.0004420500000000, -0.0001386200000000, 0.0005797700000000 ] - [ 0.0003600700000000, 0.0000130100000000, 0.0003687700000000 ] - [ 0.0005968400000000, -0.0000190400000000, 0.0003214200000000 ] - [ 0.0005614800000000, -0.0000610900000000, 0.0000181700000000 ] - [ -0.0002784400000000, -0.0001460100000000, -0.0000737800000000 ] - [ 0.0000064300000000, 0.0000712300000000, -0.0005756800000000 ] - [ -0.0000304100000000, -0.0005390500000000, 0.0008184800000000 ] - [ -0.0002270800000000, -0.0005042000000000, 0.0008677000000000 ] - [ 0.0005536700000000, 0.0002062300000000, 0.0000696700000000 ] - [ 0.0027438600000000, 0.0041289300000000, -0.0034857500000000 ] - [ 0.0010540300000000, -0.0001855500000000, -0.0000693300000000 ] - [ 0.0052114700000000, -0.0091582800000000, 0.0020381300000000 ] - [ -0.0000142700000000, -0.0000452400000000, -0.0008150000000000 ] - [ 0.0010821600000000, -0.0004955900000000, 0.0001197400000000 ] - [ -0.0000612700000000, -0.0005526400000000, 0.0007770500000000 ] - [ 0.0004539000000000, 0.0003823300000000, -0.0009956600000000 ] - [ -0.0015802800000000, -0.0010263900000000, -0.0021906400000000 ] - [ 0.0002067600000000, 0.0005754100000000, 0.0002422600000000 ] - [ 0.0003394000000000, 0.0005426100000000, -0.0001712500000000 ] - [ 0.0005080400000000, -0.0000530100000000, 0.0006438300000000 ] - [ 0.0048196700000000, 0.0025219700000000, 0.0025934700000000 ] - [ -0.0001532700000000, -0.0000818600000000, -0.0011389400000000 ] - [ 0.0003059200000000, -0.0005765200000000, -0.0003677400000000 ]- atom: 13 displacement: [ -0.0030927296700892, 0.0000000000000000, 0.0095097330765774 ] forces: - [ -0.0062949100000000, -0.0007435200000000, -0.0086624600000000 ] - [ 0.0002293800000000, 0.0000283700000000, 0.0032519500000000 ] - [ -0.0005722700000000, 0.0001151500000000, -0.0009985700000000 ] - [ 0.0017015800000000, 0.0000979400000000, 0.0016718600000000 ] - [ -0.0033711900000000, -0.0005394100000000, -0.0002125200000000 ] - [ 0.0145862700000000, 0.0031948800000000, -0.0013300200000000 ] - [ -0.0065169700000000, 0.0004248700000000, 0.0072788100000000 ] - [ 0.0045453400000000, -0.0000830500000000, 0.0023365500000000 ] - [ 0.0073940400000000, -0.0015311400000000, -0.0032454200000000 ] - [ -0.0002605100000000, 0.0003371900000000, 0.0001427800000000 ] - [ 0.0027038300000000, -0.0004591200000000, -0.0001075600000000 ] - [ -0.0022426800000000, 0.0003663000000000, 0.0037870400000000 ] - [ 0.0752975000000000, 0.0220608600000000, -0.2519570100000000 ] - [ 0.0014941300000000, 0.0002776700000000, -0.0018442800000000 ] - [ 0.0029637800000000, -0.0005117400000000, 0.0161122000000000 ] - [ -0.0003497800000000, -0.0002544000000000, -0.0003918100000000 ] - [ 0.0009819000000000, -0.0003132800000000, 0.0013924300000000 ] - [ -0.0030858200000000, 0.0001434100000000, 0.0068876500000000 ] - [ 0.0119459500000000, -0.0018319900000000, 0.0555193600000000 ] - [ -0.0109695100000000, -0.0006791500000000, 0.0082784800000000 ] - [ -0.0009010900000000, 0.0001223600000000, 0.0020875300000000 ] - [ -0.0081126000000000, 0.0003626900000000, 0.0007075700000000 ] - [ 0.0002058300000000, 0.0000808200000000, -0.0002078100000000 ] - [ -0.0041722400000000, -0.0004210000000000, 0.0000132000000000 ] - [ 0.0008585300000000, -0.0002547500000000, 0.0005053700000000 ] - [ -0.0102683500000000, 0.0040277100000000, -0.0225665600000000 ] - [ -0.0040722700000000, 0.0006978200000000, 0.0084383900000000 ] - [ 0.0014111300000000, -0.0006013100000000, 0.0007771000000000 ] - [ 0.0004293600000000, 0.0003093200000000, 0.0006517600000000 ] - [ 0.0011484300000000, 0.0002967900000000, -0.0002469100000000 ] - [ 0.0037359700000000, -0.0013438400000000, 0.0028794800000000 ] - [ 0.0012509900000000, 0.0001097900000000, -0.0007343100000000 ] - [ 0.0014829300000000, -0.0559331300000000, 0.0475063500000000 ] - [ 0.0052695200000000, 0.0029661300000000, -0.0070105400000000 ] - [ 0.0015268400000000, -0.0001047700000000, -0.0009496600000000 ] - [ -0.0011544300000000, -0.0003810300000000, -0.0005625300000000 ] - [ -0.0020487000000000, 0.0004305200000000, -0.0024234900000000 ] - [ 0.0052685200000000, -0.0055640900000000, -0.0024123900000000 ] - [ 0.0024412900000000, 0.0005882800000000, -0.0068003500000000 ] - [ 0.0307570400000000, 0.0088731700000000, 0.0440361200000000 ] - [ -0.1053468300000000, 0.0262034400000000, 0.1153050400000000 ] - [ -0.0027768900000000, -0.0000224600000000, -0.0035473600000000 ] - [ -0.0013645300000000, 0.0003452100000000, -0.0010662300000000 ] - [ -0.0003791500000000, -0.0005669000000000, -0.0021803200000000 ] - [ 0.0008598700000000, -0.0004089200000000, -0.0010546000000000 ] - [ 0.0035926100000000, 0.0000512500000000, -0.0006668900000000 ] - [ -0.0000207900000000, 0.0001486000000000, 0.0008078400000000 ] - [ -0.0030511800000000, -0.0005561200000000, 0.0010134200000000 ] - [ 0.0007621900000000, -0.0006029900000000, -0.0002771300000000 ] - [ -0.0003719300000000, 0.0000354000000000, -0.0007929100000000 ] - [ 0.0041508700000000, -0.0003189300000000, -0.0001074000000000 ] - [ 0.0013891000000000, -0.0025430900000000, -0.0028035200000000 ] - [ -0.0004635600000000, 0.0004622200000000, -0.0011033900000000 ] - [ 0.0004132600000000, 0.0000322100000000, -0.0007370900000000 ] - [ 0.0002357700000000, 0.0001813800000000, -0.0088895600000000 ] - [ -0.0032447300000000, 0.0003075000000000, 0.0013693000000000 ] - [ 0.0013649600000000, 0.0004404800000000, -0.0023855600000000 ] - [ 0.0005641600000000, 0.0003299800000000, 0.0001171200000000 ] - [ 0.0001561400000000, 0.0005914100000000, 0.0028923400000000 ] - [ 0.0002591000000000, -0.0013671800000000, 0.0108628100000000 ] - [ -0.0005059400000000, 0.0005047800000000, 0.0006016700000000 ] - [ -0.0007334000000000, -0.0001978100000000, 0.0004456300000000 ] - [ -0.0018631600000000, 0.0004738900000000, -0.0000528200000000 ] - [ 0.0048473200000000, 0.0025776100000000, -0.0029365500000000 ] - [ 0.0000900800000000, 0.0003207000000000, -0.0007866800000000 ] - [ -0.0005803800000000, 0.0003163000000000, 0.0005869000000000 ] - [ -0.0004309700000000, 0.0000700400000000, -0.0006355700000000 ] - [ 0.0001040900000000, -0.0000774200000000, 0.0001262900000000 ] - [ 0.0000285100000000, -0.0000725100000000, -0.0001607500000000 ] - [ -0.0007822900000000, -0.0000239200000000, -0.0007507000000000 ] - [ -0.0000487100000000, 0.0009776400000000, -0.0035627000000000 ] - [ -0.0001853800000000, -0.0007457300000000, -0.0028717900000000 ] - [ -0.0028134100000000, -0.0001144300000000, -0.0004003700000000 ] - [ -0.0014305800000000, 0.0002799500000000, 0.0002698800000000 ] - [ 0.0015332900000000, 0.0014599900000000, 0.0056800900000000 ] - [ 0.0019855500000000, 0.0004945800000000, -0.0000914600000000 ] - [ -0.0036356600000000, -0.0075459400000000, 0.0114308400000000 ] - [ -0.0008510100000000, 0.0023709700000000, -0.0138962700000000 ] - [ -0.0009699100000000, -0.0006471700000000, 0.0002679100000000 ] - [ -0.0012286000000000, -0.0003815900000000, -0.0000398000000000 ] - [ 0.0015228100000000, -0.0017239900000000, -0.0035608500000000 ] - [ -0.0096475200000000, 0.0040922700000000, -0.0038665100000000 ] - [ -0.0004427000000000, 0.0005564700000000, -0.0008724900000000 ] - [ 0.0011515400000000, 0.0001265000000000, -0.0001210400000000 ] - [ -0.0012067300000000, 0.0003998700000000, -0.0002094700000000 ] - [ 0.0037945600000000, -0.0007969500000000, 0.0035742200000000 ] - [ 0.0003389000000000, 0.0007481300000000, 0.0029568600000000 ] - [ -0.0000055000000000, -0.0005461100000000, 0.0005218100000000 ]- atom: 13 displacement: [ 0.0030927296700892, 0.0000000000000000, -0.0095097330765774 ] forces: - [ 0.0063016900000000, 0.0007477600000000, 0.0087362500000000 ] - [ -0.0002185200000000, -0.0000282000000000, -0.0032567800000000 ] - [ 0.0005787900000000, -0.0001169000000000, 0.0009960400000000 ] - [ -0.0017146900000000, -0.0000981000000000, -0.0016778700000000 ] - [ 0.0029719000000000, -0.0000998700000000, 0.0006255300000000 ] - [ -0.0142072800000000, -0.0025887600000000, 0.0008181100000000 ] - [ 0.0069527500000000, -0.0010572900000000, -0.0076644500000000 ] - [ -0.0049661700000000, 0.0007188300000000, -0.0019740500000000 ] - [ -0.0078135400000000, 0.0008937000000000, 0.0036752000000000 ] - [ 0.0006708700000000, 0.0002952000000000, -0.0005430200000000 ] - [ -0.0022938600000000, -0.0001740300000000, -0.0002785800000000 ] - [ 0.0018214100000000, 0.0002678100000000, -0.0034090800000000 ] - [ -0.0820812200000000, -0.0188676300000000, 0.2605777900000000 ] - [ -0.0023084700000000, -0.0005816200000000, 0.0024898500000000 ] - [ -0.0020749200000000, 0.0001975500000000, -0.0167341900000000 ] - [ -0.0000692000000000, -0.0000417500000000, 0.0005840600000000 ] - [ -0.0014014200000000, 0.0006086700000000, -0.0012130000000000 ] - [ 0.0035075300000000, -0.0004497800000000, -0.0070803600000000 ] - [ -0.0119631600000000, 0.0018291100000000, -0.0561082100000000 ] - [ 0.0109528400000000, 0.0006694800000000, -0.0083343900000000 ] - [ 0.0001067200000000, 0.0001751100000000, -0.0014537500000000 ] - [ 0.0089237100000000, -0.0000466700000000, -0.0013290000000000 ] - [ 0.0002103500000000, 0.0002111400000000, 0.0000213000000000 ] - [ 0.0033826300000000, 0.0001187500000000, 0.0005953800000000 ] - [ -0.0000658600000000, -0.0000428000000000, -0.0011422300000000 ] - [ 0.0100526400000000, -0.0043001800000000, 0.0228885100000000 ] - [ 0.0036676600000000, -0.0003968700000000, -0.0082906900000000 ] - [ -0.0009991000000000, 0.0003071700000000, -0.0009694500000000 ] - [ -0.0004275400000000, -0.0002641700000000, -0.0006521000000000 ] - [ -0.0011582100000000, -0.0003411800000000, 0.0002423000000000 ] - [ -0.0045557400000000, 0.0016551700000000, -0.0022394700000000 ] - [ -0.0004509500000000, 0.0001901300000000, 0.0000987400000000 ] - [ -0.0022814300000000, 0.0554609300000000, -0.0467055000000000 ] - [ -0.0056244900000000, -0.0031062800000000, 0.0081070000000000 ] - [ -0.0002817800000000, 0.0002653100000000, 0.0012616100000000 ] - [ 0.0015010900000000, 0.0005335100000000, -0.0005398000000000 ] - [ 0.0022979200000000, 0.0003985100000000, 0.0022080900000000 ] - [ -0.0056136400000000, 0.0056997800000000, 0.0035894900000000 ] - [ -0.0022692600000000, -0.0004748500000000, 0.0065374100000000 ] - [ -0.0303874000000000, -0.0089660300000000, -0.0439201700000000 ] - [ 0.1118346300000000, -0.0278000000000000, -0.1233930400000000 ] - [ 0.0014999600000000, -0.0001238300000000, 0.0032629500000000 ] - [ 0.0014998500000000, -0.0005859600000000, 0.0006683300000000 ] - [ 0.0003702300000000, -0.0005544400000000, 0.0023631300000000 ] - [ -0.0011538600000000, -0.0004381000000000, 0.0013001500000000 ] - [ -0.0048446800000000, 0.0001209100000000, 0.0003440600000000 ] - [ -0.0001509500000000, -0.0000345200000000, -0.0005340700000000 ] - [ 0.0043356700000000, 0.0003968400000000, -0.0006943500000000 ] - [ 0.0002502900000000, -0.0004095900000000, -0.0006516900000000 ] - [ 0.0002004300000000, -0.0001490000000000, 0.0010699700000000 ] - [ -0.0038680900000000, -0.0005373100000000, -0.0001503300000000 ] - [ -0.0024086300000000, 0.0015353700000000, 0.0037433900000000 ] - [ 0.0014770800000000, 0.0005597300000000, 0.0001842100000000 ] - [ -0.0000723400000000, -0.0001812700000000, -0.0003733700000000 ] - [ -0.0002497000000000, 0.0009414600000000, 0.0087225300000000 ] - [ 0.0029866000000000, 0.0005388100000000, -0.0011204500000000 ] - [ -0.0015105100000000, -0.0001993500000000, 0.0027886100000000 ] - [ -0.0004292500000000, -0.0000920500000000, -0.0005338000000000 ] - [ -0.0001573200000000, 0.0005299900000000, -0.0027437300000000 ] - [ -0.0002469200000000, 0.0002483800000000, -0.0111031600000000 ] - [ -0.0005058100000000, 0.0005238200000000, 0.0003199000000000 ] - [ 0.0003915100000000, 0.0000483800000000, 0.0006615700000000 ] - [ 0.0031224400000000, -0.0003115000000000, 0.0003610500000000 ] - [ -0.0045088200000000, -0.0024385100000000, 0.0018392900000000 ] - [ 0.0001966900000000, 0.0005247500000000, 0.0005412700000000 ] - [ 0.0002400200000000, -0.0001664900000000, 0.0005235100000000 ] - [ 0.0006053000000000, 0.0000439000000000, 0.0003654300000000 ] - [ -0.0002429000000000, -0.0001625100000000, 0.0002788300000000 ] - [ 0.0001397100000000, -0.0000414000000000, -0.0001114900000000 ] - [ -0.0004633900000000, -0.0001415400000000, 0.0004377000000000 ] - [ 0.0001950400000000, -0.0012235000000000, 0.0031715400000000 ] - [ 0.0001876600000000, -0.0003752200000000, 0.0030497000000000 ] - [ 0.0025428300000000, -0.0007334100000000, 0.0006461200000000 ] - [ 0.0001789700000000, -0.0001157500000000, -0.0005873200000000 ] - [ -0.0017416400000000, -0.0013480900000000, -0.0053685000000000 ] - [ -0.0007354000000000, -0.0006582900000000, 0.0004119300000000 ] - [ 0.0046233900000000, 0.0065135600000000, -0.0124935300000000 ] - [ 0.0006838700000000, -0.0025000000000000, 0.0142259600000000 ] - [ 0.0012533400000000, -0.0001978400000000, -0.0005186200000000 ] - [ 0.0002187400000000, -0.0006366800000000, 0.0009656500000000 ] - [ -0.0005086600000000, 0.0027497200000000, 0.0026418000000000 ] - [ 0.0100670100000000, -0.0042603000000000, 0.0027448400000000 ] - [ 0.0004463200000000, 0.0005656200000000, 0.0007011600000000 ] - [ -0.0014323400000000, 0.0007171100000000, 0.0003761200000000 ] - [ 0.0010743800000000, -0.0001608100000000, 0.0006161300000000 ] - [ -0.0037196400000000, 0.0010202900000000, -0.0040166600000000 ] - [ -0.0003519900000000, 0.0003723800000000, -0.0027721200000000 ] - [ 0.0000082500000000, -0.0005744500000000, -0.0006971400000000 ]- atom: 14 displacement: [ 0.0099997622494795, 0.0000000000000000, -0.0000689561736544 ] forces: - [ -0.0048844700000000, -0.0005338700000000, 0.0135329200000000 ] - [ -0.0006616500000000, -0.0001492700000000, -0.0036448200000000 ] - [ 0.0025017100000000, -0.0001458500000000, 0.0002033700000000 ] - [ 0.0021714500000000, 0.0001292100000000, 0.0014653000000000 ] - [ -0.0032712600000000, -0.0000126700000000, -0.0115752500000000 ] - [ 0.0377347300000000, 0.0047505600000000, 0.0004452000000000 ] - [ -0.0012520300000000, -0.0001771500000000, -0.0015463000000000 ] - [ -0.0092050200000000, 0.0003779900000000, -0.0220374900000000 ] - [ 0.0029524800000000, -0.0000634100000000, 0.0012097400000000 ] - [ 0.0056706200000000, 0.0008545200000000, -0.0002762200000000 ] - [ 0.0018120200000000, -0.0006319600000000, 0.0011701900000000 ] - [ 0.0039309800000000, -0.0000925800000000, 0.0010708600000000 ] - [ 0.0032004400000000, 0.0008301100000000, 0.0029048500000000 ] - [ -0.2973849000000000, 0.0063425300000000, 0.0040817300000000 ] - [ 0.0039591400000000, -0.0004461800000000, -0.0024938300000000 ] - [ 0.0019878500000000, -0.0010390800000000, -0.0081867400000000 ] - [ -0.0081412700000000, 0.0027068900000000, -0.0000047200000000 ] - [ 0.0015672900000000, -0.0004451000000000, -0.0001682400000000 ] - [ 0.0018606500000000, -0.0003456600000000, 0.0025621200000000 ] - [ 0.0037733400000000, -0.0007316200000000, -0.0007088500000000 ] - [ -0.0010732500000000, 0.0005059200000000, -0.0042046800000000 ] - [ -0.0036067900000000, 0.0000826100000000, 0.0048639400000000 ] - [ 0.0048728600000000, 0.0003085100000000, -0.0025324600000000 ] - [ 0.0022139600000000, 0.0001751100000000, 0.0006073900000000 ] - [ 0.0038708700000000, -0.0009300200000000, 0.0025459400000000 ] - [ 0.0027619100000000, 0.0007705500000000, 0.0019334400000000 ] - [ 0.0014726000000000, -0.0003868600000000, 0.0011034300000000 ] - [ -0.0019655700000000, 0.0007580600000000, 0.0035680100000000 ] - [ -0.0007978700000000, -0.0000850900000000, -0.0043383100000000 ] - [ 0.0065936300000000, 0.0009585600000000, 0.0048723000000000 ] - [ 0.0012964600000000, -0.0001047400000000, 0.0014955500000000 ] - [ 0.0018034200000000, 0.0001483400000000, -0.0010290400000000 ] - [ -0.0034881000000000, 0.0011938500000000, -0.0011327800000000 ] - [ -0.0004927700000000, -0.0004720300000000, 0.0001574500000000 ] - [ 0.0016630900000000, 0.0008897600000000, 0.0020774400000000 ] - [ 0.0048148400000000, -0.0097006800000000, -0.0058745000000000 ] - [ -0.0027737800000000, -0.0012325300000000, 0.0021203900000000 ] - [ -0.0046311800000000, 0.0007373800000000, 0.0013340300000000 ] - [ -0.0008256200000000, -0.0000016100000000, 0.0004101200000000 ] - [ -0.0026769500000000, -0.0017812900000000, -0.0012555200000000 ] - [ -0.0006718100000000, -0.0003131000000000, -0.0026394800000000 ] - [ -0.0035517800000000, 0.0016904000000000, 0.0022756000000000 ] - [ 0.0110583500000000, -0.0028453000000000, 0.0064953800000000 ] - [ 0.0002467300000000, -0.0003098100000000, 0.0068597500000000 ] - [ 0.0008693900000000, -0.0011825000000000, 0.0024716600000000 ] - [ 0.0029622900000000, -0.0001730400000000, -0.0006565200000000 ] - [ -0.0000104000000000, 0.0012059700000000, 0.0034378500000000 ] - [ 0.1064472200000000, 0.0794477300000000, 0.0018183500000000 ] - [ 0.0003663300000000, -0.0010451600000000, 0.0021081800000000 ] - [ 0.0017405900000000, -0.0005988600000000, 0.0032822300000000 ] - [ 0.0039737800000000, 0.0006160900000000, -0.0008265500000000 ] - [ -0.0009975200000000, -0.0000966100000000, 0.0002221600000000 ] - [ 0.0061136000000000, -0.0009760700000000, -0.0012787900000000 ] - [ 0.0001451400000000, -0.0005856600000000, 0.0011021100000000 ] - [ -0.0006050300000000, 0.0005683500000000, 0.0033245100000000 ] - [ 0.1268234200000000, -0.0794678400000000, 0.0068876000000000 ] - [ -0.0000645200000000, 0.0000775100000000, 0.0000357100000000 ] - [ 0.0031070400000000, -0.0000357300000000, 0.0028170200000000 ] - [ 0.0261987300000000, 0.0020822100000000, 0.0009877400000000 ] - [ -0.0010105800000000, -0.0006558400000000, -0.0101527300000000 ] - [ -0.0023843700000000, 0.0001907100000000, 0.0016226000000000 ] - [ -0.0002837000000000, -0.0001233000000000, 0.0008777100000000 ] - [ -0.0007064300000000, 0.0002221400000000, -0.0004507700000000 ] - [ -0.0022918800000000, -0.0007994600000000, -0.0002122000000000 ] - [ -0.0022313700000000, 0.0003508900000000, -0.0010246700000000 ] - [ -0.0040990000000000, 0.0005096600000000, 0.0000493400000000 ] - [ -0.0001935200000000, 0.0003886300000000, -0.0054966800000000 ] - [ -0.0025217500000000, -0.0001658800000000, -0.0000154600000000 ] - [ -0.0014000200000000, 0.0005739600000000, 0.0029293300000000 ] - [ -0.0030471300000000, 0.0003295400000000, -0.0008466600000000 ] - [ -0.0017194500000000, 0.0002769600000000, -0.0009792700000000 ] - [ -0.0007909400000000, -0.0005951600000000, -0.0006420100000000 ] - [ -0.0014446600000000, -0.0004745400000000, -0.0006167400000000 ] - [ -0.0020189100000000, -0.0000412400000000, -0.0002899900000000 ] - [ -0.0014620700000000, 0.0000786700000000, -0.0005884700000000 ] - [ -0.0015254000000000, -0.0003225400000000, -0.0000629500000000 ] - [ -0.0010244700000000, -0.0006786300000000, -0.0016259800000000 ] - [ -0.0010151700000000, 0.0000737100000000, -0.0010240200000000 ] - [ -0.0011532800000000, -0.0003549800000000, -0.0003682500000000 ] - [ 0.0000127800000000, -0.0019132500000000, 0.0006489000000000 ] - [ -0.0006815100000000, 0.0006142600000000, -0.0007637100000000 ] - [ -0.0011819300000000, 0.0004741200000000, -0.0010799700000000 ] - [ -0.0005308100000000, 0.0004306700000000, -0.0021946300000000 ] - [ -0.0022730800000000, 0.0004439800000000, -0.0002190500000000 ] - [ -0.0005647300000000, 0.0004461800000000, -0.0009441000000000 ] - [ -0.0020047600000000, -0.0003895100000000, -0.0011860100000000 ] - [ -0.0009444000000000, 0.0005945300000000, 0.0001988300000000 ] - [ -0.0010129100000000, -0.0005540200000000, 0.0010071700000000 ]- atom: 14 displacement: [ -0.0099997622494795, 0.0000000000000000, 0.0000689561736544 ] forces: - [ 0.0049829700000000, 0.0005237400000000, -0.0135495300000000 ] - [ 0.0006794200000000, 0.0001525800000000, 0.0036667400000000 ] - [ -0.0025088000000000, 0.0001437400000000, -0.0002067900000000 ] - [ -0.0021747400000000, -0.0001298300000000, -0.0014623600000000 ] - [ 0.0028305600000000, -0.0006408100000000, 0.0121147100000000 ] - [ -0.0378906800000000, -0.0041515200000000, -0.0008389300000000 ] - [ 0.0016867700000000, -0.0004579900000000, 0.0011690600000000 ] - [ 0.0088262500000000, 0.0002575200000000, 0.0224696500000000 ] - [ -0.0033640600000000, -0.0005702300000000, -0.0008244700000000 ] - [ -0.0052540800000000, -0.0002174500000000, -0.0001297900000000 ] - [ -0.0014094800000000, -0.0000013800000000, -0.0015625900000000 ] - [ -0.0043450100000000, 0.0007318500000000, -0.0006751200000000 ] - [ -0.0028007000000000, -0.0005358900000000, -0.0031245000000000 ] - [ 0.3050005200000000, -0.0074905000000000, -0.0047634300000000 ] - [ -0.0031747900000000, 0.0001473500000000, 0.0018784500000000 ] - [ -0.0024384900000000, 0.0007268700000000, 0.0083510900000000 ] - [ 0.0076855400000000, -0.0024009200000000, 0.0001325000000000 ] - [ -0.0011524600000000, 0.0001492400000000, -0.0000175300000000 ] - [ -0.0018572600000000, 0.0003808100000000, -0.0025721000000000 ] - [ -0.0037865900000000, 0.0007088100000000, 0.0007199900000000 ] - [ 0.0002689500000000, -0.0002048000000000, 0.0048567000000000 ] - [ 0.0044658300000000, 0.0002197900000000, -0.0055464200000000 ] - [ -0.0044862800000000, -0.0000244500000000, 0.0023178000000000 ] - [ -0.0030108200000000, -0.0004759900000000, 0.0000266200000000 ] - [ -0.0030773600000000, 0.0006252400000000, -0.0031768400000000 ] - [ -0.0031836600000000, -0.0010719000000000, -0.0017453200000000 ] - [ -0.0018843900000000, 0.0006816300000000, -0.0009039000000000 ] - [ 0.0023560500000000, -0.0010481300000000, -0.0037540700000000 ] - [ 0.0007713600000000, 0.0001189200000000, 0.0043354800000000 ] - [ -0.0065769400000000, -0.0009376200000000, -0.0049133100000000 ] - [ -0.0020929000000000, 0.0004067800000000, -0.0008606100000000 ] - [ -0.0010212400000000, 0.0001502700000000, 0.0003885600000000 ] - [ 0.0024922400000000, -0.0001942000000000, 0.0020644300000000 ] - [ 0.0001557300000000, 0.0002982900000000, 0.0009533100000000 ] - [ -0.0004054100000000, -0.0007321000000000, -0.0017771600000000 ] - [ -0.0044869000000000, 0.0097710900000000, 0.0047386800000000 ] - [ 0.0030508700000000, 0.0020972200000000, -0.0023931700000000 ] - [ 0.0043280900000000, -0.0005604700000000, -0.0002303500000000 ] - [ 0.0010035500000000, 0.0001295500000000, -0.0007010100000000 ] - [ 0.0025568300000000, 0.0015753000000000, 0.0016654700000000 ] - [ 0.0008421200000000, 0.0001884800000000, 0.0023706500000000 ] - [ 0.0022924900000000, -0.0018825000000000, -0.0026166000000000 ] - [ -0.0110218500000000, 0.0026471700000000, -0.0068012900000000 ] - [ -0.0002412700000000, -0.0008012900000000, -0.0066910000000000 ] - [ -0.0011571100000000, 0.0003485700000000, -0.0022432200000000 ] - [ -0.0042674700000000, 0.0003423000000000, 0.0003259700000000 ] - [ -0.0001287600000000, -0.0010786300000000, -0.0031190500000000 ] - [ -0.1080097600000000, -0.0837181100000000, -0.0010669800000000 ] - [ 0.0006819700000000, 0.0000307200000000, -0.0030177400000000 ] - [ -0.0019116400000000, 0.0004685300000000, -0.0029921700000000 ] - [ -0.0037412200000000, -0.0014641700000000, 0.0005671000000000 ] - [ -0.0000218200000000, -0.0009197200000000, 0.0006933700000000 ] - [ -0.0050768100000000, 0.0019530500000000, 0.0003661400000000 ] - [ 0.0002150400000000, 0.0004083300000000, -0.0022174100000000 ] - [ 0.0005961200000000, 0.0005464100000000, -0.0035324200000000 ] - [ -0.1319974700000000, 0.0853380800000000, -0.0064580300000000 ] - [ -0.0000799900000000, 0.0001597500000000, 0.0003542600000000 ] - [ -0.0029530100000000, 0.0002998000000000, -0.0032166300000000 ] - [ -0.0263820700000000, -0.0009863800000000, -0.0002521200000000 ] - [ 0.0010077900000000, -0.0004571600000000, 0.0100873500000000 ] - [ 0.0013767600000000, 0.0008273200000000, -0.0006880000000000 ] - [ -0.0000292700000000, -0.0000420900000000, 0.0002302700000000 ] - [ 0.0019676800000000, -0.0000440200000000, 0.0007704900000000 ] - [ 0.0026260100000000, 0.0009755000000000, -0.0009014800000000 ] - [ 0.0025117300000000, 0.0004965500000000, 0.0007749000000000 ] - [ 0.0037635000000000, -0.0003503300000000, 0.0010658500000000 ] - [ 0.0003850900000000, -0.0002597100000000, 0.0052042400000000 ] - [ 0.0023997600000000, -0.0000644400000000, 0.0004197600000000 ] - [ 0.0015849100000000, -0.0006977600000000, -0.0031986500000000 ] - [ 0.0017850400000000, -0.0005014300000000, 0.0005277800000000 ] - [ 0.0018521300000000, -0.0005107200000000, 0.0005836300000000 ] - [ 0.0007997300000000, -0.0005201700000000, 0.0008196200000000 ] - [ 0.0011694200000000, -0.0003724500000000, 0.0008660100000000 ] - [ 0.0007613600000000, 0.0002160200000000, -0.0000260100000000 ] - [ 0.0012853700000000, 0.0000479100000000, 0.0008739500000000 ] - [ 0.0027868200000000, 0.0001468400000000, 0.0003818800000000 ] - [ 0.0020428000000000, -0.0003287000000000, 0.0007107300000000 ] - [ 0.0008369500000000, -0.0002010600000000, 0.0013069000000000 ] - [ 0.0014452900000000, -0.0005003000000000, 0.0001209100000000 ] - [ -0.0010212100000000, 0.0009024400000000, 0.0002730900000000 ] - [ 0.0016953800000000, 0.0003950800000000, -0.0001603800000000 ] - [ 0.0015115700000000, -0.0006504500000000, -0.0000276400000000 ] - [ 0.0005232400000000, 0.0006841800000000, 0.0020066600000000 ] - [ 0.0019918700000000, 0.0004063100000000, 0.0004692700000000 ] - [ 0.0004386600000000, -0.0002124900000000, 0.0013398000000000 ] - [ 0.0021434600000000, 0.0006252800000000, 0.0007961100000000 ] - [ 0.0009555600000000, 0.0005205200000000, -0.0000147000000000 ] - [ 0.0010066500000000, -0.0005615200000000, -0.0011850800000000 ]- atom: 14 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002531900000000, 0.0178963100000000, 0.0005205400000000 ] - [ -0.0003680100000000, -0.0004595400000000, -0.0001651300000000 ] - [ 0.0002193000000000, -0.0000120500000000, 0.0000114300000000 ] - [ 0.0004572600000000, -0.0000086300000000, 0.0002744900000000 ] - [ -0.0004975100000000, 0.0005509200000000, 0.0001768500000000 ] - [ 0.0047961200000000, -0.0167222700000000, 0.0012246700000000 ] - [ 0.0001351600000000, -0.0004324400000000, -0.0001444100000000 ] - [ -0.0047414500000000, 0.0322194800000000, 0.0031091800000000 ] - [ 0.0002563300000000, -0.0003016700000000, 0.0004196400000000 ] - [ 0.0009315200000000, 0.0004582200000000, -0.0006609500000000 ] - [ 0.0004574300000000, -0.0003659000000000, 0.0002620700000000 ] - [ 0.0003802900000000, 0.0002984200000000, 0.0002724300000000 ] - [ 0.0000671200000000, 0.0005285100000000, 0.0003005600000000 ] - [ 0.0114269000000000, -0.2508441200000000, 0.0164281300000000 ] - [ 0.0006867100000000, 0.0023825000000000, -0.0005385300000000 ] - [ 0.0001557200000000, -0.0004402400000000, 0.0003406800000000 ] - [ -0.0002433600000000, -0.0042305700000000, 0.0004711400000000 ] - [ 0.0003959500000000, -0.0001462400000000, -0.0000201000000000 ] - [ 0.0002782900000000, -0.0000119300000000, 0.0004520000000000 ] - [ 0.0002863200000000, 0.0001202900000000, -0.0001192700000000 ] - [ -0.0007540200000000, 0.0002857400000000, 0.0005224200000000 ] - [ 0.0003293900000000, 0.0007259300000000, -0.0000537400000000 ] - [ -0.0003661300000000, -0.0002717400000000, -0.0005872200000000 ] - [ -0.0000555500000000, -0.0001474100000000, 0.0002773500000000 ] - [ 0.0011752100000000, -0.0002510800000000, -0.0002497800000000 ] - [ 0.0002280900000000, 0.0000371900000000, 0.0002097200000000 ] - [ 0.0000071200000000, 0.0000489500000000, 0.0002924400000000 ] - [ -0.0003970900000000, 0.0007935200000000, 0.0012884900000000 ] - [ -0.0003550200000000, 0.0001962500000000, 0.0006740500000000 ] - [ 0.0027807300000000, 0.0139810000000000, -0.0076804400000000 ] - [ -0.0001243400000000, 0.0001126800000000, 0.0005628000000000 ] - [ 0.0003892600000000, 0.0001783900000000, -0.0001540100000000 ] - [ -0.0010760900000000, 0.0008763600000000, -0.0000272100000000 ] - [ -0.0002788000000000, -0.0001748500000000, 0.0004645600000000 ] - [ 0.0008349300000000, -0.0000907900000000, -0.0000029100000000 ] - [ -0.0047456500000000, -0.0014009600000000, 0.0002796800000000 ] - [ -0.0029704300000000, -0.0012150600000000, 0.0015239500000000 ] - [ 0.0000746700000000, -0.0001324000000000, 0.0005284600000000 ] - [ 0.0000238600000000, 0.0000710700000000, -0.0001114500000000 ] - [ -0.0015420200000000, -0.0012229600000000, -0.0001428000000000 ] - [ 0.0000324600000000, -0.0000952200000000, -0.0005569000000000 ] - [ 0.0019802200000000, -0.0013181300000000, -0.0014494800000000 ] - [ 0.0005647500000000, 0.0037709500000000, -0.0023656300000000 ] - [ 0.0001165500000000, -0.0004672500000000, 0.0000179800000000 ] - [ 0.0000614500000000, -0.0005059300000000, 0.0001879400000000 ] - [ -0.0008170300000000, -0.0004942600000000, -0.0009349400000000 ] - [ 0.0023454200000000, -0.0084287500000000, 0.0007563000000000 ] - [ 0.0754346000000000, 0.0989815200000000, 0.0004133500000000 ] - [ 0.0004351200000000, 0.0000382400000000, -0.0001182900000000 ] - [ 0.0001249300000000, 0.0002903100000000, -0.0010133300000000 ] - [ 0.0004379100000000, -0.0008667000000000, 0.0004283700000000 ] - [ -0.0006095200000000, -0.0005302600000000, 0.0003626100000000 ] - [ 0.0019460200000000, 0.0001338900000000, 0.0024500100000000 ] - [ 0.0005479000000000, -0.0004102000000000, -0.0008564700000000 ] - [ -0.0001382800000000, 0.0001401300000000, 0.0002828600000000 ] - [ -0.0835689300000000, 0.0937352200000000, -0.0047529600000000 ] - [ -0.0000686200000000, 0.0001344400000000, 0.0000915800000000 ] - [ 0.0003089700000000, 0.0003590400000000, -0.0003927700000000 ] - [ -0.0002662500000000, 0.0230824900000000, -0.0112030000000000 ] - [ -0.0001943200000000, 0.0013200900000000, -0.0005461100000000 ] - [ -0.0004169400000000, 0.0003419100000000, 0.0009763500000000 ] - [ -0.0000869600000000, -0.0000264500000000, 0.0003305200000000 ] - [ 0.0004236600000000, 0.0001036900000000, 0.0000237900000000 ] - [ 0.0000260900000000, -0.0000103100000000, -0.0005565500000000 ] - [ -0.0002421100000000, 0.0003990200000000, -0.0001550800000000 ] - [ -0.0019884400000000, -0.0002388000000000, 0.0019718900000000 ] - [ -0.0009035100000000, -0.0011579900000000, -0.0011469400000000 ] - [ -0.0000652200000000, -0.0000138000000000, 0.0003931500000000 ] - [ 0.0000335200000000, -0.0000648600000000, -0.0001397200000000 ] - [ -0.0011081700000000, -0.0000084700000000, -0.0001554700000000 ] - [ -0.0001886400000000, -0.0000624600000000, -0.0003044300000000 ] - [ -0.0001231900000000, -0.0005670800000000, -0.0000458300000000 ] - [ -0.0003388000000000, -0.0004306100000000, -0.0000289500000000 ] - [ -0.0007582000000000, 0.0001064500000000, -0.0002430500000000 ] - [ -0.0002333600000000, 0.0000421100000000, 0.0001592100000000 ] - [ 0.0003844700000000, -0.0001011600000000, 0.0001714600000000 ] - [ 0.0002177900000000, -0.0006842800000000, -0.0007094500000000 ] - [ -0.0002068800000000, -0.0000352300000000, -0.0000965100000000 ] - [ 0.0000196400000000, -0.0004563900000000, -0.0002230100000000 ] - [ -0.0003817200000000, -0.0006642500000000, 0.0003786800000000 ] - [ 0.0003465500000000, 0.0005429600000000, -0.0005089900000000 ] - [ 0.0000145100000000, -0.0000144400000000, -0.0006911500000000 ] - [ -0.0001576700000000, 0.0005182400000000, -0.0003540700000000 ] - [ -0.0004310000000000, 0.0004138800000000, 0.0001275600000000 ] - [ -0.0001688900000000, 0.0002830400000000, -0.0000169200000000 ] - [ -0.0002218400000000, 0.0000299400000000, -0.0003453500000000 ] - [ -0.0001253500000000, 0.0005603700000000, 0.0001623600000000 ] - [ 0.0000022900000000, -0.0005535200000000, -0.0000044100000000 ]- atom: 14 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001347100000000, -0.0179051500000000, -0.0006525900000000 ] - [ 0.0003585900000000, 0.0004591500000000, 0.0001599200000000 ] - [ -0.0002128000000000, 0.0000123900000000, -0.0000102400000000 ] - [ -0.0004420000000000, 0.0000072400000000, -0.0002694700000000 ] - [ 0.0000317400000000, -0.0012361500000000, 0.0003742000000000 ] - [ -0.0043062100000000, 0.0174071900000000, -0.0016362300000000 ] - [ 0.0002548300000000, -0.0002306300000000, -0.0002460900000000 ] - [ 0.0041131800000000, -0.0315143700000000, -0.0025968800000000 ] - [ -0.0006246100000000, -0.0003588100000000, -0.0000099500000000 ] - [ -0.0005022300000000, 0.0001983700000000, 0.0002551800000000 ] - [ -0.0000531200000000, -0.0002870500000000, -0.0006456000000000 ] - [ -0.0007530800000000, 0.0003668000000000, 0.0001305000000000 ] - [ 0.0003812700000000, -0.0002470500000000, -0.0004894200000000 ] - [ -0.0025972400000000, 0.2520409200000000, -0.0176501100000000 ] - [ 0.0000972400000000, -0.0026952300000000, -0.0001109100000000 ] - [ -0.0005570800000000, 0.0001658000000000, -0.0003341600000000 ] - [ -0.0002400600000000, 0.0045152000000000, -0.0002808600000000 ] - [ 0.0000526700000000, -0.0001294100000000, -0.0001746900000000 ] - [ -0.0002649000000000, 0.0000787400000000, -0.0004443200000000 ] - [ -0.0002715100000000, -0.0001859900000000, 0.0001193900000000 ] - [ -0.0000460000000000, 0.0000247700000000, 0.0001146400000000 ] - [ 0.0004644800000000, -0.0004166800000000, -0.0005677000000000 ] - [ 0.0007953200000000, 0.0005612500000000, 0.0003685000000000 ] - [ -0.0007098200000000, -0.0001581500000000, 0.0003668600000000 ] - [ -0.0003774100000000, -0.0000624100000000, -0.0003865300000000 ] - [ -0.0006541400000000, -0.0003050600000000, -0.0000030500000000 ] - [ -0.0004372300000000, 0.0002195200000000, -0.0000828000000000 ] - [ 0.0008293400000000, -0.0010626900000000, -0.0014548700000000 ] - [ 0.0003410300000000, -0.0001224200000000, -0.0006756400000000 ] - [ -0.0025438100000000, -0.0139643200000000, 0.0078124200000000 ] - [ -0.0006419600000000, 0.0001930400000000, 0.0000882200000000 ] - [ 0.0003934200000000, 0.0001295600000000, -0.0004922100000000 ] - [ 0.0000502100000000, 0.0001979700000000, 0.0009158600000000 ] - [ -0.0001163500000000, -0.0000256300000000, 0.0006691200000000 ] - [ 0.0004520900000000, 0.0002433700000000, 0.0003107100000000 ] - [ 0.0051284600000000, 0.0017586400000000, -0.0013181100000000 ] - [ 0.0032451100000000, 0.0020605300000000, -0.0017569200000000 ] - [ -0.0004679700000000, 0.0003314000000000, 0.0006085300000000 ] - [ 0.0001142600000000, 0.0000499400000000, -0.0001537200000000 ] - [ 0.0013744400000000, 0.0009650300000000, 0.0005245900000000 ] - [ 0.0001111800000000, -0.0000264300000000, 0.0002868300000000 ] - [ -0.0032597300000000, 0.0011565200000000, 0.0011512200000000 ] - [ -0.0003877100000000, -0.0040150200000000, 0.0019779100000000 ] - [ -0.0001073400000000, -0.0006448600000000, 0.0001877100000000 ] - [ -0.0003250000000000, -0.0003249100000000, 0.0000491300000000 ] - [ -0.0004680500000000, 0.0006826700000000, 0.0006122400000000 ] - [ -0.0026975200000000, 0.0085545200000000, -0.0003837600000000 ] - [ -0.0789794200000000, -0.1037056200000000, 0.0005968500000000 ] - [ 0.0006157200000000, -0.0011779400000000, -0.0007462100000000 ] - [ -0.0002518500000000, -0.0004127900000000, 0.0012764100000000 ] - [ -0.0001771800000000, -0.0000030300000000, -0.0006827700000000 ] - [ -0.0004113800000000, -0.0005452400000000, 0.0005248700000000 ] - [ -0.0009183400000000, 0.0009227300000000, -0.0033509500000000 ] - [ -0.0001337700000000, 0.0002182600000000, -0.0002739700000000 ] - [ 0.0001363900000000, 0.0009758000000000, -0.0004853400000000 ] - [ 0.0789397800000000, -0.0899821000000000, 0.0052289300000000 ] - [ -0.0000900600000000, 0.0001223700000000, 0.0002994400000000 ] - [ -0.0001171100000000, -0.0000612000000000, 0.0000350800000000 ] - [ 0.0001225800000000, -0.0220955700000000, 0.0120579500000000 ] - [ 0.0001764200000000, -0.0024397600000000, 0.0003268100000000 ] - [ -0.0006207000000000, 0.0007204500000000, -0.0000737100000000 ] - [ -0.0002948700000000, -0.0001674400000000, 0.0008012700000000 ] - [ 0.0008407600000000, 0.0000651200000000, 0.0002871100000000 ] - [ 0.0003485400000000, 0.0002018800000000, -0.0005804100000000 ] - [ 0.0005003400000000, 0.0004482100000000, -0.0000927000000000 ] - [ 0.0015601000000000, 0.0004360300000000, -0.0008336400000000 ] - [ 0.0010385900000000, 0.0012736700000000, 0.0008487100000000 ] - [ -0.0000917100000000, -0.0002448700000000, 0.0000085200000000 ] - [ 0.0001097000000000, -0.0000582500000000, -0.0001144500000000 ] - [ -0.0001792600000000, -0.0001565300000000, -0.0001613900000000 ] - [ 0.0003310900000000, -0.0001902400000000, -0.0000977800000000 ] - [ 0.0001173800000000, -0.0005483200000000, 0.0002503800000000 ] - [ 0.0000578700000000, -0.0004166500000000, 0.0002669500000000 ] - [ -0.0005225800000000, 0.0000610200000000, -0.0000731300000000 ] - [ 0.0000838600000000, 0.0000788200000000, 0.0000996500000000 ] - [ 0.0008783500000000, -0.0000665700000000, 0.0001413600000000 ] - [ 0.0007879500000000, -0.0003954300000000, -0.0001888000000000 ] - [ 0.0000593200000000, -0.0000850000000000, 0.0003523100000000 ] - [ 0.0002480900000000, -0.0003909700000000, -0.0000218500000000 ] - [ -0.0006348700000000, -0.0004211100000000, 0.0005060000000000 ] - [ 0.0006589600000000, 0.0005346400000000, -0.0003866100000000 ] - [ 0.0003634700000000, -0.0001783200000000, -0.0004475900000000 ] - [ 0.0001543900000000, 0.0005969900000000, 0.0001351500000000 ] - [ 0.0001477300000000, 0.0004318300000000, 0.0001127300000000 ] - [ 0.0000099200000000, -0.0000232700000000, 0.0004049400000000 ] - [ 0.0003652400000000, 0.0002228500000000, -0.0000565300000000 ] - [ 0.0001186000000000, 0.0005549400000000, 0.0000485300000000 ] - [ -0.0000067800000000, -0.0005614800000000, -0.0001990200000000 ]- atom: 14 displacement: [ -0.0030927296700892, 0.0000000000000000, 0.0095097330765774 ] forces: - [ 0.0124772400000000, -0.0011908300000000, -0.0054175700000000 ] - [ -0.0040669900000000, -0.0003469400000000, 0.0046477500000000 ] - [ -0.0009486200000000, 0.0000528900000000, 0.0002378900000000 ] - [ 0.0009756200000000, 0.0000411000000000, -0.0001181500000000 ] - [ -0.0070687300000000, -0.0019885700000000, 0.0381703000000000 ] - [ -0.0146708500000000, -0.0011279200000000, -0.0095290100000000 ] - [ 0.0007479500000000, -0.0004637400000000, 0.0054141300000000 ] - [ -0.0097606400000000, 0.0071870600000000, 0.0110305400000000 ] - [ 0.0000161900000000, -0.0002361700000000, 0.0005086900000000 ] - [ -0.0010070200000000, 0.0003322300000000, -0.0020948400000000 ] - [ 0.0014543700000000, -0.0002229500000000, 0.0015457400000000 ] - [ -0.0002790000000000, 0.0003981200000000, -0.0001336100000000 ] - [ 0.0002997700000000, -0.0000506800000000, -0.0028438800000000 ] - [ 0.0949562300000000, 0.0136146400000000, -0.2762787200000000 ] - [ -0.0027821700000000, 0.0001403800000000, 0.0012186800000000 ] - [ -0.0098041800000000, -0.0011637100000000, 0.0007648700000000 ] - [ 0.0112102700000000, -0.0056350100000000, 0.0194850900000000 ] - [ 0.0002439200000000, -0.0002169000000000, 0.0018468400000000 ] - [ 0.0015373000000000, 0.0003085100000000, 0.0000296100000000 ] - [ -0.0014134400000000, 0.0004759500000000, 0.0003057400000000 ] - [ -0.0044351600000000, -0.0001492500000000, 0.0090899400000000 ] - [ 0.0065890400000000, 0.0004213600000000, 0.0021276400000000 ] - [ -0.0083360800000000, -0.0004620000000000, -0.0019220200000000 ] - [ -0.0009136700000000, -0.0002985000000000, 0.0002475200000000 ] - [ 0.0020165000000000, 0.0000215700000000, -0.0023910900000000 ] - [ -0.0003501600000000, -0.0003670600000000, -0.0006385200000000 ] - [ -0.0000616000000000, 0.0000094500000000, 0.0008188000000000 ] - [ 0.0054124800000000, -0.0016862100000000, 0.0027927900000000 ] - [ -0.0018167300000000, 0.0011073100000000, 0.0110107200000000 ] - [ 0.0057513800000000, 0.0029348400000000, -0.0194884900000000 ] - [ 0.0002160900000000, 0.0000086700000000, 0.0004635400000000 ] - [ -0.0007056000000000, 0.0003182800000000, 0.0018537200000000 ] - [ 0.0004538600000000, -0.0000485300000000, 0.0017737900000000 ] - [ -0.0014419900000000, -0.0008705300000000, 0.0000078100000000 ] - [ 0.0023910100000000, -0.0021442600000000, -0.0040851200000000 ] - [ -0.0077534600000000, -0.0038188300000000, 0.0038858800000000 ] - [ 0.0035546300000000, 0.0011070300000000, -0.0005152400000000 ] - [ 0.0017558900000000, -0.0003207000000000, 0.0005982800000000 ] - [ 0.0009652800000000, 0.0002450200000000, -0.0012349000000000 ] - [ 0.0010152000000000, 0.0006769700000000, 0.0027585200000000 ] - [ -0.0014414900000000, 0.0002177900000000, 0.0011075300000000 ] - [ 0.0026273100000000, -0.0009409400000000, -0.0005005000000000 ] - [ -0.0042809700000000, -0.0022498700000000, -0.0155629400000000 ] - [ 0.0018388600000000, -0.0015785100000000, -0.0087863800000000 ] - [ 0.0014284100000000, 0.0016652200000000, -0.0042759200000000 ] - [ -0.0047737900000000, 0.0018341000000000, -0.0031699400000000 ] - [ 0.0051084300000000, -0.0003980000000000, 0.0099834800000000 ] - [ -0.0374139500000000, -0.0332684700000000, 0.0255183900000000 ] - [ 0.0072657500000000, -0.0018943800000000, -0.0028061700000000 ] - [ 0.0005396200000000, 0.0017333900000000, -0.0105897900000000 ] - [ -0.0045534500000000, -0.0024488000000000, -0.0036900200000000 ] - [ -0.0009669300000000, -0.0008050400000000, -0.0004700600000000 ] - [ -0.0035141900000000, 0.0032995100000000, -0.0037436200000000 ] - [ 0.0046961700000000, -0.0008287800000000, -0.0041593400000000 ] - [ 0.0008197000000000, 0.0005794100000000, -0.0036968700000000 ] - [ -0.0391026600000000, 0.0277016600000000, 0.0238789800000000 ] - [ -0.0000551500000000, 0.0005026800000000, -0.0017319900000000 ] - [ 0.0036348700000000, 0.0045346000000000, -0.0039313500000000 ] - [ -0.0032453200000000, -0.0068785500000000, 0.2068787300000000 ] - [ -0.0049994300000000, -0.0005915400000000, 0.0042815600000000 ] - [ 0.0017723500000000, 0.0004005000000000, 0.0032400900000000 ] - [ 0.0009901100000000, 0.0005404500000000, -0.0017861600000000 ] - [ 0.0000734700000000, 0.0001760500000000, -0.0000038900000000 ] - [ 0.0008663000000000, 0.0003561300000000, -0.0007609000000000 ] - [ -0.0003427400000000, 0.0001093300000000, 0.0005844400000000 ] - [ -0.0016985600000000, 0.0014261100000000, 0.0043328000000000 ] - [ -0.0015795600000000, -0.0007483400000000, 0.0017721500000000 ] - [ 0.0026664000000000, 0.0004144600000000, 0.0018198600000000 ] - [ 0.0018578200000000, -0.0008811900000000, -0.0037598300000000 ] - [ -0.0011712300000000, 0.0002390700000000, 0.0005179400000000 ] - [ -0.0001601700000000, -0.0000461700000000, -0.0002933700000000 ] - [ -0.0001781300000000, -0.0005709900000000, 0.0001315300000000 ] - [ -0.0005847400000000, -0.0004335200000000, -0.0000572000000000 ] - [ -0.0002677700000000, 0.0002934600000000, -0.0008334800000000 ] - [ 0.0001732000000000, 0.0000787300000000, 0.0006245600000000 ] - [ 0.0011753900000000, 0.0000251700000000, 0.0003176800000000 ] - [ 0.0005518000000000, -0.0005374500000000, 0.0000427600000000 ] - [ -0.0003306000000000, -0.0000419600000000, -0.0004478000000000 ] - [ 0.0004443600000000, -0.0006464500000000, -0.0007824500000000 ] - [ -0.0026334200000000, 0.0002870400000000, -0.0026719900000000 ] - [ 0.0004760400000000, 0.0004625400000000, -0.0008079800000000 ] - [ -0.0005123400000000, 0.0002036300000000, -0.0004099500000000 ] - [ -0.0007075400000000, 0.0006156900000000, 0.0007255700000000 ] - [ 0.0002565300000000, 0.0004040600000000, 0.0002918300000000 ] - [ -0.0022803500000000, 0.0008158000000000, -0.0010046400000000 ] - [ 0.0002788600000000, 0.0002189000000000, -0.0001539300000000 ] - [ 0.0001536200000000, 0.0005479700000000, 0.0000186000000000 ] - [ 0.0006750000000000, -0.0004866000000000, -0.0011236800000000 ]- atom: 14 displacement: [ 0.0030927296700892, 0.0000000000000000, -0.0095097330765774 ] forces: - [ -0.0125551800000000, 0.0011914800000000, 0.0055437600000000 ] - [ 0.0040098000000000, 0.0003400500000000, -0.0046374100000000 ] - [ 0.0009600300000000, -0.0000544000000000, -0.0002337600000000 ] - [ -0.0009669500000000, -0.0000402300000000, 0.0001169600000000 ] - [ 0.0066765600000000, 0.0013285200000000, -0.0378954100000000 ] - [ 0.0151888400000000, 0.0017951300000000, 0.0090541400000000 ] - [ -0.0003896300000000, -0.0001937200000000, -0.0058124600000000 ] - [ 0.0093126500000000, -0.0064070900000000, -0.0108345700000000 ] - [ -0.0003679400000000, -0.0004247500000000, -0.0000950600000000 ] - [ 0.0013907900000000, 0.0003271300000000, 0.0017007000000000 ] - [ -0.0010518900000000, -0.0004354800000000, -0.0019402700000000 ] - [ -0.0000893300000000, 0.0002630400000000, 0.0005357800000000 ] - [ 0.0001585900000000, 0.0003343900000000, 0.0026733700000000 ] - [ -0.0958064000000000, -0.0144542800000000, 0.2918511100000000 ] - [ 0.0035601800000000, -0.0004464300000000, -0.0018904400000000 ] - [ 0.0094111600000000, 0.0008592700000000, -0.0005527400000000 ] - [ -0.0114282000000000, 0.0058048100000000, -0.0190792900000000 ] - [ 0.0001923500000000, -0.0000519600000000, -0.0020466800000000 ] - [ -0.0015303100000000, -0.0002425900000000, -0.0000107100000000 ] - [ 0.0014261100000000, -0.0005504300000000, -0.0003191800000000 ] - [ 0.0036477700000000, 0.0004558300000000, -0.0084136500000000 ] - [ -0.0058427400000000, -0.0001127900000000, -0.0027718900000000 ] - [ 0.0087665700000000, 0.0007402700000000, 0.0017577500000000 ] - [ 0.0001538300000000, -0.0000063900000000, 0.0004021700000000 ] - [ -0.0012489300000000, -0.0003260200000000, 0.0017285300000000 ] - [ -0.0000689000000000, 0.0001027100000000, 0.0008447300000000 ] - [ -0.0003736900000000, 0.0002603200000000, -0.0006195000000000 ] - [ -0.0049414400000000, 0.0013967800000000, -0.0030036600000000 ] - [ 0.0018321000000000, -0.0010301800000000, -0.0109561300000000 ] - [ -0.0058031600000000, -0.0030103500000000, 0.0194570100000000 ] - [ -0.0009775600000000, 0.0002959900000000, 0.0001913900000000 ] - [ 0.0014821000000000, -0.0000099700000000, -0.0024939100000000 ] - [ -0.0014871700000000, 0.0011287000000000, -0.0008839100000000 ] - [ 0.0010519000000000, 0.0006914900000000, 0.0011251900000000 ] - [ -0.0011105500000000, 0.0022965800000000, 0.0043909800000000 ] - [ 0.0081674500000000, 0.0040242300000000, -0.0049567600000000 ] - [ -0.0032720900000000, -0.0002629200000000, 0.0002978200000000 ] - [ -0.0021699900000000, 0.0004980100000000, 0.0005481500000000 ] - [ -0.0008327000000000, -0.0001329400000000, 0.0009778500000000 ] - [ -0.0012202700000000, -0.0009452900000000, -0.0023775700000000 ] - [ 0.0015721400000000, -0.0003333500000000, -0.0013934300000000 ] - [ -0.0038880600000000, 0.0007815000000000, 0.0002181400000000 ] - [ 0.0042832400000000, 0.0019550200000000, 0.0150534000000000 ] - [ -0.0018331100000000, 0.0004440200000000, 0.0089806400000000 ] - [ -0.0016958000000000, -0.0025034600000000, 0.0045158400000000 ] - [ 0.0035197700000000, -0.0016775500000000, 0.0028531500000000 ] - [ -0.0052398500000000, 0.0005179200000000, -0.0097914800000000 ] - [ 0.0384858900000000, 0.0326968300000000, -0.0256218300000000 ] - [ -0.0062752200000000, 0.0008389900000000, 0.0019260800000000 ] - [ -0.0006837900000000, -0.0018282000000000, 0.0107737700000000 ] - [ 0.0048457000000000, 0.0016119200000000, 0.0034437600000000 ] - [ -0.0000463900000000, -0.0002784400000000, 0.0013658400000000 ] - [ 0.0045034100000000, -0.0021608300000000, 0.0028805600000000 ] - [ -0.0042958300000000, 0.0006474000000000, 0.0030170300000000 ] - [ -0.0008113300000000, 0.0005430600000000, 0.0035091200000000 ] - [ 0.0387606500000000, -0.0266631400000000, -0.0240815000000000 ] - [ -0.0000980900000000, -0.0002430100000000, 0.0021276700000000 ] - [ -0.0034764200000000, -0.0042780600000000, 0.0035386100000000 ] - [ 0.0036112300000000, 0.0086538700000000, -0.2205557400000000 ] - [ 0.0050322400000000, -0.0005289300000000, -0.0045245900000000 ] - [ -0.0027885900000000, 0.0006868200000000, -0.0023535000000000 ] - [ -0.0013881500000000, -0.0007224200000000, 0.0029123000000000 ] - [ 0.0011823800000000, -0.0000178100000000, 0.0003153700000000 ] - [ -0.0004814100000000, -0.0001786600000000, -0.0003731400000000 ] - [ 0.0006171900000000, 0.0007321100000000, -0.0008308400000000 ] - [ 0.0013232200000000, -0.0012405800000000, -0.0032005200000000 ] - [ 0.0017088000000000, 0.0008619600000000, -0.0020096700000000 ] - [ -0.0028390900000000, -0.0006768700000000, -0.0014274500000000 ] - [ -0.0017286400000000, 0.0007627800000000, 0.0034695600000000 ] - [ -0.0000966000000000, -0.0003980100000000, -0.0008319700000000 ] - [ 0.0003178600000000, -0.0002129600000000, -0.0001074000000000 ] - [ 0.0001680400000000, -0.0005504700000000, 0.0000688700000000 ] - [ 0.0003025000000000, -0.0004036900000000, 0.0003001900000000 ] - [ -0.0010025500000000, -0.0001331300000000, 0.0005153700000000 ] - [ -0.0003113300000000, 0.0000350800000000, -0.0003586800000000 ] - [ 0.0000816500000000, -0.0001870800000000, -0.0000051300000000 ] - [ 0.0004521100000000, -0.0005481100000000, -0.0009497400000000 ] - [ 0.0001950500000000, -0.0000698400000000, 0.0007085500000000 ] - [ -0.0001739500000000, -0.0001957000000000, 0.0005313100000000 ] - [ 0.0015975200000000, -0.0013456200000000, 0.0035531200000000 ] - [ 0.0005368000000000, 0.0006206000000000, -0.0000880200000000 ] - [ 0.0008973900000000, -0.0003790100000000, -0.0007311800000000 ] - [ 0.0007080600000000, 0.0005062100000000, -0.0009140800000000 ] - [ -0.0005397400000000, 0.0004387700000000, -0.0000484500000000 ] - [ 0.0021024500000000, -0.0005519800000000, 0.0014018300000000 ] - [ -0.0001291500000000, 0.0000362100000000, -0.0002527600000000 ] - [ -0.0001653600000000, 0.0005732800000000, 0.0001829500000000 ] - [ -0.0006706300000000, -0.0006339300000000, 0.0009156300000000 ]- atom: 19 displacement: [ 0.0099997622494795, 0.0000000000000000, -0.0000689561736544 ] forces: - [ 0.0038140700000000, 0.0000524300000000, 0.0049563100000000 ] - [ 0.0018953900000000, 0.0000855100000000, -0.0009642700000000 ] - [ 0.0018991800000000, -0.0000869200000000, -0.0009572800000000 ] - [ 0.0038183000000000, -0.0000533400000000, 0.0049330800000000 ] - [ 0.0070462100000000, -0.0000334500000000, 0.0016109100000000 ] - [ -0.0017987900000000, 0.0004293900000000, 0.0031889000000000 ] - [ 0.0236286500000000, 0.0002229000000000, -0.0104079100000000 ] - [ 0.0023249900000000, 0.0000651500000000, 0.0009725800000000 ] - [ 0.0230093400000000, -0.0007437000000000, -0.0099012000000000 ] - [ 0.0027586800000000, 0.0005077900000000, 0.0005623300000000 ] - [ 0.0074646000000000, -0.0005460700000000, 0.0011929200000000 ] - [ -0.0022190800000000, 0.0001447800000000, 0.0036043700000000 ] - [ -0.0222328100000000, -0.0002621500000000, 0.0047628600000000 ] - [ 0.0014208500000000, 0.0001214200000000, 0.0025274800000000 ] - [ -0.0003366100000000, 0.0002129100000000, -0.0025662900000000 ] - [ 0.0027610500000000, 0.0008544500000000, 0.0022527600000000 ] - [ 0.0025841500000000, -0.0006919500000000, 0.0014305500000000 ] - [ -0.0023861900000000, 0.0019433300000000, -0.0125040500000000 ] - [ -0.2953511100000000, -0.0049218000000000, 0.0638545300000000 ] - [ -0.0075417000000000, -0.0000004400000000, -0.0071248500000000 ] - [ 0.0033529800000000, -0.0001377300000000, 0.0000438100000000 ] - [ 0.0069933100000000, 0.0028513000000000, 0.0080613500000000 ] - [ 0.0029956000000000, 0.0010395400000000, 0.0012828400000000 ] - [ -0.0011959300000000, -0.0004964400000000, -0.0019306300000000 ] - [ 0.0022880000000000, -0.0004111300000000, 0.0019054500000000 ] - [ -0.0027541600000000, -0.0023564900000000, -0.0123460100000000 ] - [ -0.0226549800000000, 0.0006465600000000, 0.0049731800000000 ] - [ 0.0031712700000000, -0.0012004200000000, 0.0020990100000000 ] - [ 0.0040991500000000, -0.0000011100000000, 0.0003550500000000 ] - [ 0.0030689200000000, -0.0000045000000000, 0.0024935800000000 ] - [ 0.0062235000000000, -0.0025840600000000, 0.0086700400000000 ] - [ 0.0042094100000000, 0.0004266800000000, -0.0005732000000000 ] - [ 0.0054948300000000, 0.0055237600000000, 0.0005231900000000 ] - [ 0.1136762700000000, 0.0978652400000000, -0.0370230700000000 ] - [ -0.0026931200000000, -0.0000165200000000, 0.0003217100000000 ] - [ -0.0015876100000000, -0.0007209900000000, -0.0009947300000000 ] - [ -0.0003049000000000, 0.0003300400000000, -0.0000253000000000 ] - [ 0.0029368400000000, -0.0013506900000000, 0.0013573600000000 ] - [ -0.0006398800000000, -0.0008285700000000, 0.0075167400000000 ] - [ 0.0029176200000000, -0.0012193500000000, -0.0027367700000000 ] - [ 0.0277017300000000, 0.0025991300000000, 0.0034948600000000 ] - [ -0.0010304000000000, -0.0000729200000000, -0.0000040600000000 ] - [ -0.0017831200000000, 0.0003379700000000, -0.0011205200000000 ] - [ -0.0010387100000000, -0.0006161300000000, 0.0011659700000000 ] - [ -0.0038322500000000, 0.0000277900000000, 0.0002424700000000 ] - [ -0.0071336500000000, 0.0017976600000000, -0.0016700900000000 ] - [ -0.0015042900000000, -0.0001218000000000, -0.0017163500000000 ] - [ -0.0002577200000000, -0.0001660900000000, -0.0010036400000000 ] - [ -0.0015660300000000, -0.0006447000000000, -0.0014693800000000 ] - [ -0.0015777000000000, -0.0000409300000000, -0.0004995800000000 ] - [ -0.0039776300000000, -0.0027568200000000, -0.0019601000000000 ] - [ 0.0065787200000000, 0.0038973100000000, 0.0064948700000000 ] - [ -0.0010483400000000, 0.0008838500000000, -0.0014052600000000 ] - [ -0.0029015800000000, 0.0009631400000000, -0.0004310400000000 ] - [ -0.0006626600000000, 0.0005841300000000, 0.0045556500000000 ] - [ -0.0010856800000000, 0.0005814100000000, -0.0012410000000000 ] - [ 0.0000283700000000, -0.0015800800000000, 0.0032321300000000 ] - [ -0.0029649800000000, -0.0007221700000000, -0.0016193700000000 ] - [ -0.0011793800000000, 0.0006283800000000, -0.0019655100000000 ] - [ 0.0003035500000000, 0.0006522500000000, -0.0061633200000000 ] - [ -0.0020682900000000, 0.0000940600000000, -0.0004664600000000 ] - [ -0.0031999900000000, -0.0010711100000000, 0.0006620200000000 ] - [ -0.0058561800000000, -0.0016263200000000, -0.0013480300000000 ] - [ 0.0032329400000000, 0.0014578300000000, 0.0002611300000000 ] - [ -0.0008543600000000, 0.0002190900000000, -0.0014820600000000 ] - [ -0.0018930400000000, 0.0008347000000000, 0.0001000400000000 ] - [ -0.0012842800000000, 0.0002427300000000, -0.0020128500000000 ] - [ -0.0019238600000000, -0.0005768300000000, -0.0007245300000000 ] - [ -0.0013504400000000, -0.0000806700000000, -0.0008018700000000 ] - [ -0.0015481900000000, 0.0000494900000000, -0.0013050300000000 ] - [ 0.0030438800000000, 0.0009979000000000, -0.0031699600000000 ] - [ 0.0002915000000000, -0.0017646800000000, -0.0059317200000000 ] - [ -0.0042352500000000, 0.0019294700000000, -0.0017141400000000 ] - [ -0.0039716700000000, 0.0001302200000000, 0.0000194700000000 ] - [ -0.0008916300000000, 0.0009521300000000, 0.0078272300000000 ] - [ 0.0002489500000000, -0.0000484500000000, 0.0002951400000000 ] - [ 0.0075140000000000, -0.0048075800000000, 0.0055994600000000 ] - [ 0.0273671300000000, -0.0027244200000000, 0.0034939400000000 ] - [ -0.0035912200000000, -0.0008228700000000, -0.0000007400000000 ] - [ -0.0025843000000000, -0.0003306200000000, -0.0005257900000000 ] - [ 0.0065200600000000, -0.0045725700000000, -0.0004281700000000 ] - [ 0.1101876000000000, -0.0931336400000000, -0.0359812500000000 ] - [ -0.0011788400000000, 0.0004895600000000, -0.0021956200000000 ] - [ -0.0005357100000000, 0.0004644000000000, 0.0002107900000000 ] - [ -0.0030999500000000, 0.0009575600000000, -0.0012172900000000 ] - [ 0.0001378300000000, 0.0018231500000000, 0.0028314700000000 ] - [ -0.0006642900000000, 0.0005327900000000, 0.0047658100000000 ] - [ -0.0010369600000000, -0.0005020600000000, 0.0009249100000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009954100000000, -0.0000335700000000, 0.0008877000000000 ] - [ -0.0004185700000000, -0.0000401700000000, -0.0006213400000000 ] - [ 0.0004185700000000, -0.0000401700000000, 0.0006213400000000 ] - [ 0.0009954100000000, -0.0000335700000000, -0.0008877000000000 ] - [ 0.0000581000000000, -0.0002606000000000, 0.0007737500000000 ] - [ -0.0004927700000000, -0.0002605200000000, -0.0004063600000000 ] - [ 0.0072924300000000, -0.0046538800000000, -0.0041571500000000 ] - [ -0.0006698600000000, 0.0004062300000000, -0.0003403500000000 ] - [ -0.0072924300000000, -0.0046538800000000, 0.0041571500000000 ] - [ 0.0006698600000000, 0.0004062300000000, 0.0003403500000000 ] - [ -0.0000581000000000, -0.0002606000000000, -0.0007737500000000 ] - [ 0.0004927700000000, -0.0002605200000000, 0.0004063600000000 ] - [ 0.0043527900000000, -0.0026786900000000, -0.0007421900000000 ] - [ -0.0007358700000000, -0.0001968600000000, 0.0004953500000000 ] - [ 0.0004669800000000, 0.0000100000000000, -0.0014245000000000 ] - [ -0.0001968000000000, -0.0000938000000000, 0.0004373100000000 ] - [ -0.0002950700000000, 0.0001895100000000, -0.0002323800000000 ] - [ 0.0001619700000000, 0.0114445200000000, 0.0005696400000000 ] - [ 0.0000000000000000, -0.3024652100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000650600000000, 0.0000000000000000 ] - [ 0.0003460900000000, 0.0003028400000000, 0.0000146000000000 ] - [ 0.0013988600000000, 0.0141373900000000, 0.0031459800000000 ] - [ 0.0002950700000000, 0.0001895100000000, 0.0002323800000000 ] - [ -0.0004669800000000, 0.0000100000000000, 0.0014245000000000 ] - [ 0.0007358700000000, -0.0001968600000000, -0.0004953500000000 ] - [ -0.0001619700000000, 0.0114445200000000, -0.0005696400000000 ] - [ -0.0043527900000000, -0.0026786900000000, 0.0007421900000000 ] - [ 0.0001968000000000, -0.0000938000000000, -0.0004373100000000 ] - [ 0.0000000000000000, -0.0001034100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000857000000000, 0.0000000000000000 ] - [ -0.0013988600000000, 0.0141373900000000, -0.0031459800000000 ] - [ -0.0003460900000000, 0.0003028400000000, -0.0000146000000000 ] - [ -0.0001981300000000, 0.0000049300000000, 0.0003283400000000 ] - [ 0.0885891300000000, 0.1237410100000000, -0.0398341100000000 ] - [ -0.0001130600000000, -0.0004131200000000, 0.0001550800000000 ] - [ 0.0002563700000000, 0.0001253700000000, -0.0005152000000000 ] - [ 0.0003423400000000, 0.0004349600000000, 0.0005244400000000 ] - [ -0.0001070600000000, 0.0000630700000000, 0.0004333300000000 ] - [ -0.0000562300000000, -0.0007122600000000, -0.0005036900000000 ] - [ 0.0001404900000000, 0.0007591900000000, 0.0037071400000000 ] - [ 0.0026890300000000, 0.0154985800000000, 0.0151650400000000 ] - [ -0.0004942600000000, -0.0000479900000000, 0.0001977300000000 ] - [ 0.0002498100000000, -0.0001654300000000, -0.0000318700000000 ] - [ -0.0000337100000000, -0.0005749800000000, 0.0006786000000000 ] - [ -0.0015597800000000, 0.0004548600000000, 0.0001530100000000 ] - [ -0.0012144800000000, -0.0002845500000000, -0.0004009100000000 ] - [ 0.0000711700000000, 0.0000358100000000, -0.0000227900000000 ] - [ 0.0010165300000000, -0.0000250100000000, 0.0002081200000000 ] - [ 0.0004169200000000, -0.0004819600000000, -0.0006143500000000 ] - [ -0.0001227100000000, -0.0000833000000000, 0.0003775800000000 ] - [ -0.0008600500000000, -0.0030171800000000, -0.0018062300000000 ] - [ 0.0044770500000000, -0.0022331400000000, -0.0045727100000000 ] - [ 0.0005858200000000, 0.0005606800000000, -0.0003067000000000 ] - [ 0.0000250800000000, -0.0000488000000000, -0.0006443700000000 ] - [ 0.0002944100000000, 0.0008804800000000, 0.0019206700000000 ] - [ 0.0002328100000000, 0.0004168500000000, 0.0001686200000000 ] - [ 0.0011789800000000, -0.0022773900000000, 0.0009349300000000 ] - [ 0.0000195600000000, -0.0000089800000000, -0.0004942700000000 ] - [ 0.0001068700000000, 0.0005308300000000, -0.0004182700000000 ] - [ 0.0006293300000000, -0.0001103200000000, -0.0004534000000000 ] - [ -0.0005858200000000, 0.0005606800000000, 0.0003067000000000 ] - [ -0.0000250800000000, -0.0000488000000000, 0.0006443700000000 ] - [ 0.0012144800000000, -0.0002845500000000, 0.0004009100000000 ] - [ 0.0001070600000000, 0.0000630700000000, -0.0004333300000000 ] - [ -0.0002328100000000, 0.0004168500000000, -0.0001686200000000 ] - [ -0.0002563700000000, 0.0001253700000000, 0.0005152000000000 ] - [ -0.0000711700000000, 0.0000358100000000, 0.0000227900000000 ] - [ -0.0002498100000000, -0.0001654300000000, 0.0000318700000000 ] - [ 0.0001227100000000, -0.0000833000000000, -0.0003775800000000 ] - [ -0.0010165300000000, -0.0000250100000000, -0.0002081200000000 ] - [ -0.0001404900000000, 0.0007591900000000, -0.0037071400000000 ] - [ -0.0006293300000000, -0.0001103200000000, 0.0004534000000000 ] - [ 0.0008600500000000, -0.0030171800000000, 0.0018062300000000 ] - [ 0.0001130600000000, -0.0004131200000000, -0.0001550800000000 ] - [ 0.0000562300000000, -0.0007122600000000, 0.0005036900000000 ] - [ 0.0004942600000000, -0.0000479900000000, -0.0001977300000000 ] - [ -0.0044770500000000, -0.0022331400000000, 0.0045727100000000 ] - [ -0.0026890300000000, 0.0154985800000000, -0.0151650400000000 ] - [ 0.0015597800000000, 0.0004548600000000, -0.0001530100000000 ] - [ -0.0004169200000000, -0.0004819600000000, 0.0006143500000000 ] - [ 0.0001981300000000, 0.0000049300000000, -0.0003283400000000 ] - [ -0.0885891300000000, 0.1237410100000000, 0.0398341100000000 ] - [ -0.0001068700000000, 0.0005308300000000, 0.0004182700000000 ] - [ -0.0003423400000000, 0.0004349600000000, -0.0005244400000000 ] - [ -0.0000195600000000, -0.0000089800000000, 0.0004942700000000 ] - [ -0.0011789800000000, -0.0022773900000000, -0.0009349300000000 ] - [ -0.0002944100000000, 0.0008804800000000, -0.0019206700000000 ] - [ 0.0000337100000000, -0.0005749800000000, -0.0006786000000000 ]- atom: 19 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009723500000000, 0.0000306800000000, -0.0008838700000000 ] - [ 0.0004229900000000, 0.0000408200000000, 0.0006176300000000 ] - [ -0.0004229900000000, 0.0000408200000000, -0.0006176300000000 ] - [ -0.0009723500000000, 0.0000306800000000, 0.0008838700000000 ] - [ -0.0004466100000000, -0.0003997600000000, -0.0003742500000000 ] - [ 0.0008779100000000, 0.0009142900000000, 0.0000166900000000 ] - [ -0.0069214300000000, 0.0040036500000000, 0.0037725600000000 ] - [ 0.0002622200000000, 0.0002568200000000, 0.0007391100000000 ] - [ 0.0069214300000000, 0.0040036500000000, -0.0037725600000000 ] - [ -0.0002622200000000, 0.0002568200000000, -0.0007391100000000 ] - [ 0.0004466100000000, -0.0003997600000000, 0.0003742500000000 ] - [ -0.0008779100000000, 0.0009142900000000, -0.0000166900000000 ] - [ -0.0038429800000000, 0.0029352700000000, 0.0004295900000000 ] - [ -0.0000318100000000, -0.0001114700000000, 0.0001568100000000 ] - [ 0.0002980500000000, -0.0003150200000000, 0.0007551000000000 ] - [ -0.0002377800000000, -0.0001769200000000, -0.0002310400000000 ] - [ -0.0001407300000000, 0.0000819200000000, 0.0004325600000000 ] - [ 0.0002715500000000, -0.0117734900000000, -0.0008256200000000 ] - [ 0.0000000000000000, 0.2956966700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001294100000000, 0.0000000000000000 ] - [ -0.0011102600000000, 0.0000026400000000, 0.0006316200000000 ] - [ -0.0005226100000000, -0.0138027500000000, -0.0037418700000000 ] - [ 0.0001407300000000, 0.0000819200000000, -0.0004325600000000 ] - [ -0.0002980500000000, -0.0003150200000000, -0.0007551000000000 ] - [ 0.0000318100000000, -0.0001114700000000, -0.0001568100000000 ] - [ -0.0002715500000000, -0.0117734900000000, 0.0008256200000000 ] - [ 0.0038429800000000, 0.0029352700000000, -0.0004295900000000 ] - [ 0.0002377800000000, -0.0001769200000000, 0.0002310400000000 ] - [ 0.0000000000000000, 0.0001677400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000195900000000, 0.0000000000000000 ] - [ 0.0005226100000000, -0.0138027500000000, 0.0037418700000000 ] - [ 0.0011102600000000, 0.0000026400000000, -0.0006316200000000 ] - [ -0.0008336700000000, 0.0010112700000000, 0.0005838300000000 ] - [ -0.0843142800000000, -0.1203478700000000, 0.0389708000000000 ] - [ 0.0013602300000000, 0.0006015700000000, 0.0001703400000000 ] - [ 0.0001217000000000, 0.0000617900000000, -0.0006088600000000 ] - [ -0.0000466500000000, 0.0004316500000000, -0.0007672700000000 ] - [ -0.0002717700000000, 0.0001301500000000, 0.0006984100000000 ] - [ 0.0001935700000000, 0.0008270900000000, 0.0002514100000000 ] - [ -0.0002666000000000, -0.0009671800000000, -0.0032469900000000 ] - [ -0.0025999000000000, -0.0157190800000000, -0.0154125900000000 ] - [ -0.0007551600000000, -0.0001422600000000, -0.0005162200000000 ] - [ -0.0001045900000000, -0.0000812300000000, -0.0003706300000000 ] - [ 0.0000413700000000, -0.0005445500000000, -0.0005062300000000 ] - [ 0.0012659400000000, -0.0013204100000000, 0.0000995300000000 ] - [ -0.0000452200000000, 0.0004301500000000, 0.0000682700000000 ] - [ -0.0002051300000000, 0.0000817000000000, 0.0002902800000000 ] - [ 0.0002389500000000, -0.0001580800000000, 0.0001138800000000 ] - [ 0.0005952000000000, -0.0005783500000000, -0.0002866000000000 ] - [ -0.0000118800000000, -0.0000350700000000, -0.0001085200000000 ] - [ 0.0011523500000000, 0.0021667600000000, 0.0015560800000000 ] - [ -0.0055160200000000, 0.0011751200000000, 0.0055438500000000 ] - [ 0.0004292200000000, 0.0005011800000000, -0.0005907700000000 ] - [ 0.0003512300000000, -0.0001393300000000, -0.0004794000000000 ] - [ -0.0003056700000000, 0.0002360100000000, -0.0020731700000000 ] - [ -0.0005248800000000, 0.0004456600000000, 0.0000811000000000 ] - [ -0.0013077400000000, 0.0025405000000000, -0.0005305400000000 ] - [ 0.0001210600000000, 0.0002532200000000, 0.0000857400000000 ] - [ -0.0000996600000000, 0.0005880100000000, 0.0005784800000000 ] - [ -0.0006479200000000, -0.0010123500000000, 0.0002433000000000 ] - [ -0.0004292200000000, 0.0005011800000000, 0.0005907700000000 ] - [ -0.0003512300000000, -0.0001393300000000, 0.0004794000000000 ] - [ 0.0000452200000000, 0.0004301500000000, -0.0000682700000000 ] - [ 0.0002717700000000, 0.0001301500000000, -0.0006984100000000 ] - [ 0.0005248800000000, 0.0004456600000000, -0.0000811000000000 ] - [ -0.0001217000000000, 0.0000617900000000, 0.0006088600000000 ] - [ 0.0002051300000000, 0.0000817000000000, -0.0002902800000000 ] - [ 0.0001045900000000, -0.0000812300000000, 0.0003706300000000 ] - [ 0.0000118800000000, -0.0000350700000000, 0.0001085200000000 ] - [ -0.0002389500000000, -0.0001580800000000, -0.0001138800000000 ] - [ 0.0002666000000000, -0.0009671800000000, 0.0032469900000000 ] - [ 0.0006479200000000, -0.0010123500000000, -0.0002433000000000 ] - [ -0.0011523500000000, 0.0021667600000000, -0.0015560800000000 ] - [ -0.0013602300000000, 0.0006015700000000, -0.0001703400000000 ] - [ -0.0001935700000000, 0.0008270900000000, -0.0002514100000000 ] - [ 0.0007551600000000, -0.0001422600000000, 0.0005162200000000 ] - [ 0.0055160200000000, 0.0011751200000000, -0.0055438500000000 ] - [ 0.0025999000000000, -0.0157190800000000, 0.0154125900000000 ] - [ -0.0012659400000000, -0.0013204100000000, -0.0000995300000000 ] - [ -0.0005952000000000, -0.0005783500000000, 0.0002866000000000 ] - [ 0.0008336700000000, 0.0010112700000000, -0.0005838300000000 ] - [ 0.0843142800000000, -0.1203478700000000, -0.0389708000000000 ] - [ 0.0000996600000000, 0.0005880100000000, -0.0005784800000000 ] - [ 0.0000466500000000, 0.0004316500000000, 0.0007672700000000 ] - [ -0.0001210600000000, 0.0002532200000000, -0.0000857400000000 ] - [ 0.0013077400000000, 0.0025405000000000, 0.0005305400000000 ] - [ 0.0003056700000000, 0.0002360100000000, 0.0020731700000000 ] - [ -0.0000413700000000, -0.0005445500000000, 0.0005062300000000 ]- atom: 19 displacement: [ -0.0030927296700892, 0.0000000000000000, 0.0095097330765774 ] forces: - [ 0.0085679200000000, 0.0002340500000000, -0.0005542500000000 ] - [ -0.0027395000000000, -0.0000507100000000, 0.0018840100000000 ] - [ -0.0027533200000000, 0.0000517600000000, 0.0018746700000000 ] - [ 0.0085596400000000, -0.0002327600000000, -0.0005373500000000 ] - [ -0.0008582200000000, -0.0005090300000000, -0.0026612300000000 ] - [ 0.0047995100000000, 0.0013070900000000, 0.0065228400000000 ] - [ -0.0196585700000000, -0.0008652200000000, -0.0027331400000000 ] - [ 0.0005987900000000, 0.0000893100000000, 0.0032353900000000 ] - [ -0.0200899700000000, 0.0002887300000000, -0.0024261500000000 ] - [ 0.0009836900000000, 0.0005357700000000, 0.0028241700000000 ] - [ -0.0004451800000000, -0.0001161100000000, -0.0030715900000000 ] - [ 0.0043671700000000, -0.0006806300000000, 0.0069427800000000 ] - [ -0.0077644000000000, 0.0031888800000000, 0.0494574000000000 ] - [ 0.0014815900000000, 0.0001932400000000, 0.0004455200000000 ] - [ -0.0034183000000000, -0.0009003600000000, 0.0100084900000000 ] - [ 0.0003005400000000, -0.0000063200000000, -0.0003659500000000 ] - [ -0.0000924900000000, 0.0001317900000000, 0.0006423800000000 ] - [ -0.0102388900000000, 0.0087094300000000, 0.0083697000000000 ] - [ 0.1507154000000000, -0.0024115900000000, -0.1901649300000000 ] - [ -0.0042993900000000, -0.0000040200000000, 0.0204390800000000 ] - [ -0.0022356100000000, 0.0003488400000000, 0.0004985600000000 ] - [ 0.0027865300000000, -0.0080631500000000, -0.0209201200000000 ] - [ 0.0003084400000000, 0.0001808900000000, 0.0004538200000000 ] - [ -0.0042039200000000, 0.0006010300000000, 0.0106696400000000 ] - [ 0.0022523700000000, -0.0004907000000000, -0.0001862500000000 ] - [ -0.0106656300000000, -0.0091749500000000, 0.0085690800000000 ] - [ -0.0083088300000000, -0.0028014500000000, 0.0491590500000000 ] - [ 0.0007088800000000, -0.0003085800000000, -0.0005458000000000 ] - [ -0.0009325900000000, 0.0000201900000000, -0.0002934000000000 ] - [ 0.0014326100000000, -0.0000172900000000, 0.0009865800000000 ] - [ 0.0021604500000000, 0.0083166100000000, -0.0201721600000000 ] - [ -0.0014573300000000, -0.0000528000000000, -0.0001527200000000 ] - [ -0.0011169900000000, 0.0093411300000000, -0.0080326300000000 ] - [ -0.0659845200000000, -0.0650601300000000, 0.0551172800000000 ] - [ 0.0031316600000000, 0.0004240900000000, 0.0006971100000000 ] - [ -0.0005871000000000, -0.0003485800000000, -0.0009007200000000 ] - [ 0.0011875600000000, 0.0011212200000000, -0.0037026400000000 ] - [ 0.0031763700000000, -0.0024411400000000, -0.0060715600000000 ] - [ 0.0039746700000000, 0.0006481200000000, -0.0113563600000000 ] - [ -0.0061568700000000, -0.0048491200000000, -0.0106193000000000 ] - [ 0.0093886900000000, 0.0060899000000000, 0.0118800000000000 ] - [ 0.0004046400000000, -0.0008804400000000, -0.0031419100000000 ] - [ 0.0001470100000000, 0.0000083200000000, -0.0010019600000000 ] - [ 0.0005208300000000, -0.0005175700000000, -0.0013061800000000 ] - [ 0.0024175400000000, -0.0011230300000000, 0.0006579300000000 ] - [ 0.0001737500000000, 0.0003285500000000, 0.0044914200000000 ] - [ -0.0012426900000000, 0.0000940100000000, -0.0001803400000000 ] - [ -0.0014153200000000, -0.0005226900000000, -0.0008125900000000 ] - [ 0.0006037100000000, -0.0007262000000000, -0.0001738300000000 ] - [ 0.0004266700000000, 0.0000036700000000, 0.0000576200000000 ] - [ 0.0006205400000000, 0.0022717400000000, 0.0054810900000000 ] - [ 0.0042297000000000, -0.0091885300000000, -0.0023746800000000 ] - [ 0.0002626200000000, 0.0004623200000000, -0.0007672000000000 ] - [ 0.0007976200000000, -0.0003963900000000, -0.0002874500000000 ] - [ 0.0025837500000000, 0.0005804600000000, -0.0074445000000000 ] - [ -0.0018916200000000, 0.0006497700000000, -0.0009094000000000 ] - [ 0.0050921200000000, -0.0017175300000000, 0.0024733500000000 ] - [ -0.0005587600000000, 0.0004211800000000, 0.0008494400000000 ] - [ -0.0007011900000000, 0.0006423500000000, 0.0015831500000000 ] - [ -0.0031094400000000, -0.0012288200000000, 0.0073190600000000 ] - [ -0.0008049700000000, 0.0005630400000000, 0.0001349100000000 ] - [ 0.0004057800000000, 0.0002155600000000, 0.0008369100000000 ] - [ 0.0014312700000000, -0.0001753200000000, 0.0048081100000000 ] - [ 0.0035662900000000, 0.0026064900000000, -0.0071777800000000 ] - [ -0.0016586700000000, 0.0001544200000000, -0.0011536000000000 ] - [ -0.0009747000000000, 0.0005324500000000, 0.0002207600000000 ] - [ -0.0010888700000000, 0.0000427800000000, -0.0005016100000000 ] - [ -0.0000275000000000, -0.0002839900000000, -0.0006443900000000 ] - [ 0.0005867800000000, -0.0001395000000000, -0.0002595000000000 ] - [ -0.0027154200000000, 0.0003865500000000, -0.0011229400000000 ] - [ -0.0059313300000000, 0.0045894700000000, -0.0110128900000000 ] - [ -0.0030711300000000, 0.0001083100000000, 0.0075211900000000 ] - [ 0.0003380500000000, -0.0030773800000000, 0.0057100400000000 ] - [ 0.0018235400000000, -0.0002931000000000, 0.0003959600000000 ] - [ 0.0038171800000000, -0.0005075600000000, -0.0110359600000000 ] - [ 0.0017233800000000, 0.0007491600000000, -0.0028353800000000 ] - [ 0.0052633100000000, 0.0082706800000000, -0.0032127900000000 ] - [ 0.0086225100000000, -0.0061022700000000, 0.0107834000000000 ] - [ 0.0026360900000000, 0.0003212300000000, 0.0004245900000000 ] - [ -0.0004688900000000, -0.0003035300000000, 0.0007211400000000 ] - [ -0.0000155800000000, -0.0083169400000000, -0.0089283500000000 ] - [ -0.0675904600000000, 0.0670766800000000, 0.0541564900000000 ] - [ -0.0007317700000000, 0.0004662900000000, 0.0012972600000000 ] - [ 0.0009682600000000, -0.0003148700000000, -0.0034682600000000 ] - [ -0.0007453700000000, -0.0001435200000000, 0.0012013600000000 ] - [ 0.0052857900000000, 0.0020408600000000, 0.0021626600000000 ] - [ 0.0026269400000000, 0.0005255600000000, -0.0071760200000000 ] - [ 0.0004931300000000, -0.0005901300000000, -0.0015676100000000 ]- atom: 33 displacement: [ 0.0099997622494795, 0.0000000000000000, -0.0000689561736544 ] forces: - [ -0.0020886400000000, 0.0000098100000000, 0.0017360800000000 ] - [ 0.0005446600000000, 0.0000490400000000, -0.0011958700000000 ] - [ -0.0028524900000000, 0.0002155800000000, -0.0002104500000000 ] - [ -0.0006833900000000, -0.0000447300000000, -0.0005791400000000 ] - [ -0.0016942700000000, -0.0004867400000000, 0.0011123200000000 ] - [ 0.0115062100000000, -0.0021773300000000, 0.0011471300000000 ] - [ 0.0016918000000000, -0.0004792200000000, 0.0005880800000000 ] - [ -0.0022926600000000, 0.0004997900000000, -0.0020938500000000 ] - [ -0.0032051800000000, -0.0001076000000000, -0.0023984000000000 ] - [ -0.0021648200000000, 0.0001415100000000, -0.0001701100000000 ] - [ -0.0018881700000000, -0.0001136900000000, -0.0015982700000000 ] - [ -0.0015143200000000, 0.0004665400000000, 0.0009965500000000 ] - [ 0.0331150500000000, -0.0148606000000000, 0.0123623400000000 ] - [ -0.0033744400000000, -0.0007132000000000, 0.0003571600000000 ] - [ 0.0059848200000000, -0.0015661400000000, -0.0026817400000000 ] - [ -0.0016675700000000, -0.0005672800000000, -0.0000939000000000 ] - [ -0.0014929700000000, 0.0005937000000000, -0.0013230100000000 ] - [ 0.0013550900000000, -0.0006866500000000, 0.0022738500000000 ] - [ 0.0060037500000000, 0.0003439000000000, 0.0013795300000000 ] - [ 0.0070337300000000, -0.0050665700000000, 0.0073196900000000 ] - [ -0.0008798400000000, 0.0002559600000000, -0.0003241200000000 ] - [ 0.0002670300000000, 0.0000611500000000, 0.0067956000000000 ] - [ -0.0013148200000000, -0.0003280400000000, -0.0006085500000000 ] - [ -0.0022627900000000, -0.0000590900000000, 0.0020845800000000 ] - [ -0.0008007000000000, 0.0000002400000000, -0.0007332400000000 ] - [ -0.0035249300000000, -0.0048970200000000, -0.0053889900000000 ] - [ 0.0007527400000000, 0.0000818800000000, 0.0015066200000000 ] - [ -0.0010960700000000, 0.0003080000000000, -0.0012938800000000 ] - [ -0.0015575100000000, -0.0000472000000000, -0.0007899900000000 ] - [ -0.0020741600000000, -0.0001176600000000, -0.0006044200000000 ] - [ 0.0001124800000000, 0.0000333300000000, -0.0017282500000000 ] - [ -0.0011430800000000, -0.0001263600000000, -0.0007633100000000 ] - [ -0.0570144300000000, 0.0004540900000000, -0.0137259100000000 ] - [ -0.0020926200000000, -0.0012384900000000, -0.0003153900000000 ] - [ 0.0007548400000000, 0.0000026700000000, 0.0001922100000000 ] - [ 0.0016105400000000, 0.0007808700000000, -0.0002384500000000 ] - [ -0.0015641900000000, -0.0020216100000000, 0.0030670000000000 ] - [ -0.0071738000000000, 0.0022267500000000, -0.0001459200000000 ] - [ -0.0017022200000000, 0.0008560800000000, -0.0037669100000000 ] - [ -0.0021879600000000, 0.0185997500000000, -0.0038163200000000 ] - [ -0.0059634500000000, 0.0068150900000000, -0.0046209000000000 ] - [ -0.0015026900000000, 0.0022438400000000, 0.0034495400000000 ] - [ 0.0011410900000000, -0.0004887900000000, 0.0009292000000000 ] - [ 0.0002337400000000, -0.0005280300000000, 0.0011487300000000 ] - [ -0.0000360700000000, -0.0003305300000000, 0.0002341800000000 ] - [ -0.0002896500000000, 0.0009413400000000, -0.0012415100000000 ] - [ 0.0009296900000000, 0.0000174100000000, 0.0002822000000000 ] - [ 0.0050206700000000, -0.0009669700000000, 0.0005843600000000 ] - [ 0.0012743900000000, -0.0002634000000000, -0.0002560300000000 ] - [ 0.0002977400000000, -0.0001678100000000, 0.0010596900000000 ] - [ 0.0010407400000000, -0.0011088700000000, -0.0019652800000000 ] - [ -0.0016170700000000, -0.0006103100000000, -0.0002475600000000 ] - [ 0.0014214100000000, 0.0004840800000000, 0.0002736300000000 ] - [ 0.0010986900000000, -0.0004467000000000, -0.0005733000000000 ] - [ -0.0010432000000000, 0.0005755200000000, 0.0016784600000000 ] - [ 0.0029944400000000, 0.0010647900000000, 0.0007443200000000 ] - [ -0.0013166700000000, 0.0006556000000000, -0.0012690200000000 ] - [ 0.0010977700000000, 0.0003093500000000, -0.0001225900000000 ] - [ 0.0008919300000000, 0.0005484500000000, -0.0010671900000000 ] - [ 0.0043634100000000, -0.0036358000000000, -0.0100341400000000 ] - [ 0.0003726500000000, 0.0007439600000000, 0.0007110100000000 ] - [ 0.0008459200000000, 0.0003598600000000, 0.0007996500000000 ] - [ 0.0011196000000000, 0.0003140600000000, 0.0012069300000000 ] - [ 0.0006724000000000, 0.0020097400000000, -0.0019501900000000 ] - [ 0.0009664400000000, 0.0004869800000000, 0.0000402500000000 ] - [ 0.0010837800000000, -0.0003683800000000, 0.0005334700000000 ] - [ 0.0006737800000000, -0.0000015700000000, 0.0006728400000000 ] - [ 0.0012482100000000, 0.0001035400000000, 0.0004982300000000 ] - [ 0.0009404600000000, -0.0000398400000000, 0.0003124000000000 ] - [ 0.0001818600000000, -0.0002087300000000, -0.0000675000000000 ] - [ -0.0000306100000000, 0.0001203900000000, -0.0008946100000000 ] - [ 0.0000598000000000, -0.0004996900000000, 0.0008675800000000 ] - [ 0.0001873600000000, -0.0005681600000000, 0.0010882000000000 ] - [ 0.0009488200000000, 0.0003568600000000, 0.0003515800000000 ] - [ 0.0061873800000000, 0.0049937000000000, -0.0021400600000000 ] - [ 0.0019321100000000, 0.0000391500000000, -0.0002598100000000 ] - [ 0.0041033700000000, -0.0051654300000000, 0.0093349000000000 ] - [ -0.0005431100000000, 0.0001342700000000, -0.0006735600000000 ] - [ 0.0014630500000000, -0.0005393900000000, 0.0004418000000000 ] - [ 0.0003291900000000, -0.0006028400000000, 0.0010703700000000 ] - [ 0.0002812800000000, 0.0003621300000000, -0.0015863200000000 ] - [ -0.0022722000000000, 0.0010076400000000, 0.0014380700000000 ] - [ 0.0004235000000000, 0.0005817200000000, 0.0002931100000000 ] - [ 0.0011353500000000, 0.0004040500000000, -0.0002944500000000 ] - [ 0.0009973100000000, -0.0001991800000000, 0.0009510700000000 ] - [ 0.0057186600000000, 0.0007642900000000, 0.0028956600000000 ] - [ 0.0008521400000000, 0.0006212800000000, -0.0007492500000000 ] - [ 0.0006598900000000, -0.0005941000000000, -0.0002085000000000 ]- atom: 33 displacement: [ -0.0099997622494795, 0.0000000000000000, 0.0000689561736544 ] forces: - [ 0.0021056700000000, -0.0000201700000000, -0.0017260100000000 ] - [ -0.0005386400000000, -0.0000463200000000, 0.0011895600000000 ] - [ 0.0028470800000000, -0.0002154300000000, 0.0002259600000000 ] - [ 0.0006836100000000, 0.0000464000000000, 0.0005740400000000 ] - [ 0.0013012200000000, -0.0001588800000000, -0.0007021500000000 ] - [ -0.0107769400000000, 0.0025161700000000, -0.0013009900000000 ] - [ -0.0012822200000000, -0.0001705600000000, -0.0009930200000000 ] - [ 0.0018846000000000, 0.0001447600000000, 0.0025092900000000 ] - [ 0.0027959900000000, -0.0005532400000000, 0.0028042800000000 ] - [ 0.0025715700000000, 0.0005040200000000, -0.0002388400000000 ] - [ 0.0022910200000000, -0.0005324000000000, 0.0011869700000000 ] - [ 0.0011118600000000, 0.0001820200000000, -0.0005986600000000 ] - [ -0.0326152300000000, 0.0144143700000000, -0.0122674300000000 ] - [ 0.0025924600000000, 0.0004127800000000, 0.0002882000000000 ] - [ -0.0051968300000000, 0.0012623000000000, 0.0020530100000000 ] - [ 0.0012275100000000, 0.0002958100000000, 0.0002981800000000 ] - [ 0.0010494200000000, -0.0003209900000000, 0.0015223100000000 ] - [ -0.0009119200000000, 0.0004152900000000, -0.0024893200000000 ] - [ -0.0060312700000000, -0.0002790400000000, -0.0014643700000000 ] - [ -0.0070753600000000, 0.0049805300000000, -0.0072861900000000 ] - [ 0.0001124100000000, 0.0000526400000000, 0.0009644100000000 ] - [ 0.0005091200000000, 0.0002425600000000, -0.0074104200000000 ] - [ 0.0017547700000000, 0.0005987500000000, 0.0004059200000000 ] - [ 0.0014988100000000, -0.0002484800000000, -0.0014376700000000 ] - [ 0.0015708200000000, -0.0003088800000000, 0.0000874300000000 ] - [ 0.0029764600000000, 0.0045660100000000, 0.0055685300000000 ] - [ -0.0011854500000000, 0.0001881500000000, -0.0013195200000000 ] - [ 0.0015332600000000, -0.0005773900000000, 0.0010872600000000 ] - [ 0.0015555700000000, 0.0001216800000000, 0.0007886300000000 ] - [ 0.0020709100000000, 0.0000418200000000, 0.0006030000000000 ] - [ -0.0008871300000000, 0.0002812800000000, 0.0023610400000000 ] - [ 0.0019095400000000, 0.0004350900000000, 0.0001232900000000 ] - [ 0.0559417300000000, 0.0018104400000000, 0.0142106900000000 ] - [ 0.0017029700000000, 0.0010222700000000, 0.0014594700000000 ] - [ 0.0004835800000000, 0.0001911000000000, 0.0001297700000000 ] - [ -0.0012248100000000, -0.0005701900000000, -0.0008873300000000 ] - [ 0.0018561400000000, 0.0028582300000000, -0.0032903000000000 ] - [ 0.0067625100000000, -0.0020668900000000, 0.0012948200000000 ] - [ 0.0018308100000000, -0.0007342800000000, 0.0035145400000000 ] - [ 0.0020147300000000, -0.0187230900000000, 0.0042099200000000 ] - [ 0.0060397800000000, -0.0069163000000000, 0.0043988000000000 ] - [ 0.0002578200000000, -0.0024211900000000, -0.0037542600000000 ] - [ -0.0009962200000000, 0.0002422900000000, -0.0013170400000000 ] - [ -0.0002284800000000, -0.0005907700000000, -0.0009814600000000 ] - [ -0.0002739700000000, -0.0005394000000000, 0.0000158300000000 ] - [ -0.0009547600000000, -0.0007393100000000, 0.0009194000000000 ] - [ -0.0010547400000000, 0.0001053700000000, -0.0000166500000000 ] - [ -0.0037716100000000, 0.0007654900000000, -0.0002686000000000 ] - [ -0.0002585500000000, -0.0008021100000000, -0.0006377100000000 ] - [ -0.0004205600000000, 0.0000445300000000, -0.0007907200000000 ] - [ -0.0007304800000000, 0.0002298300000000, 0.0017062600000000 ] - [ 0.0005981700000000, -0.0004463100000000, 0.0011452300000000 ] - [ -0.0004030000000000, 0.0005806000000000, -0.0011636700000000 ] - [ -0.0007148600000000, 0.0002366900000000, -0.0005537400000000 ] - [ 0.0010297500000000, 0.0005434800000000, -0.0018368100000000 ] - [ -0.0032754300000000, -0.0001850200000000, -0.0004945800000000 ] - [ 0.0011751300000000, -0.0004117400000000, 0.0016616300000000 ] - [ -0.0009615300000000, -0.0000623200000000, -0.0002701000000000 ] - [ -0.0008840000000000, 0.0005709500000000, 0.0012203100000000 ] - [ -0.0043240700000000, 0.0024643200000000, 0.0097751600000000 ] - [ -0.0013883200000000, 0.0003276000000000, 0.0001767200000000 ] - [ -0.0012283700000000, -0.0005681900000000, 0.0003273100000000 ] - [ 0.0001247800000000, -0.0001208300000000, -0.0008830900000000 ] - [ -0.0003080600000000, -0.0018175300000000, 0.0008353700000000 ] - [ -0.0006603800000000, 0.0003804800000000, -0.0002891800000000 ] - [ -0.0014687000000000, 0.0005769400000000, 0.0005941700000000 ] - [ -0.0005506700000000, 0.0001243700000000, -0.0009367800000000 ] - [ -0.0013898500000000, -0.0003500500000000, -0.0001083700000000 ] - [ -0.0008205700000000, -0.0000823900000000, -0.0005786200000000 ] - [ -0.0014245400000000, 0.0000195000000000, -0.0002528200000000 ] - [ 0.0001736700000000, -0.0003695600000000, 0.0005099200000000 ] - [ -0.0000532200000000, -0.0006183600000000, -0.0006987900000000 ] - [ -0.0004873900000000, -0.0003006000000000, -0.0008348100000000 ] - [ -0.0021887400000000, -0.0001662900000000, -0.0006739000000000 ] - [ -0.0064496500000000, -0.0049916400000000, 0.0023843300000000 ] - [ -0.0006921300000000, -0.0002282500000000, 0.0005810300000000 ] - [ -0.0030864400000000, 0.0041220300000000, -0.0103759200000000 ] - [ 0.0004206000000000, -0.0002603900000000, 0.0009635400000000 ] - [ -0.0011519500000000, -0.0003298400000000, -0.0006932200000000 ] - [ -0.0013446700000000, -0.0004645300000000, -0.0001782400000000 ] - [ 0.0007335500000000, 0.0007059200000000, 0.0007004900000000 ] - [ 0.0026656700000000, -0.0012199400000000, -0.0025502600000000 ] - [ -0.0004281100000000, 0.0005376600000000, -0.0004557200000000 ] - [ -0.0014431200000000, 0.0004615400000000, 0.0005452900000000 ] - [ -0.0011380300000000, 0.0004445100000000, -0.0005589000000000 ] - [ -0.0055783200000000, -0.0005115600000000, -0.0032947100000000 ] - [ -0.0008413000000000, 0.0004975900000000, 0.0009018000000000 ] - [ -0.0006644500000000, -0.0005255000000000, 0.0000378000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0039595200000000, 0.0003668200000000, 0.0001256400000000 ] - [ 0.0000368700000000, -0.0000351700000000, 0.0004192000000000 ] - [ -0.0014551900000000, 0.0001996900000000, 0.0003050400000000 ] - [ 0.0002664600000000, -0.0000090000000000, 0.0001710300000000 ] - [ -0.0009893800000000, -0.0002292500000000, 0.0001552500000000 ] - [ -0.0016049800000000, -0.0027269300000000, -0.0059683900000000 ] - [ -0.0009307400000000, -0.0002990100000000, 0.0008247700000000 ] - [ -0.0007290300000000, 0.0003897200000000, -0.0002538800000000 ] - [ 0.0020294000000000, -0.0025716700000000, -0.0003486200000000 ] - [ -0.0003198800000000, 0.0002720100000000, -0.0000568100000000 ] - [ -0.0000020600000000, -0.0001847900000000, -0.0009205400000000 ] - [ -0.0009081500000000, 0.0003507800000000, 0.0010570600000000 ] - [ -0.0063321100000000, 0.1800166500000000, -0.0632331200000000 ] - [ 0.0003364700000000, 0.0001877200000000, -0.0000464000000000 ] - [ 0.0018080600000000, -0.0005187600000000, -0.0027383400000000 ] - [ -0.0007615500000000, -0.0003293500000000, -0.0002155600000000 ] - [ -0.0003227600000000, 0.0001308800000000, 0.0000719300000000 ] - [ -0.0002371000000000, -0.0002623200000000, 0.0019490800000000 ] - [ 0.0051444100000000, -0.0004631200000000, 0.0109782200000000 ] - [ -0.0042972500000000, -0.0017747400000000, 0.0077871200000000 ] - [ -0.0007584600000000, 0.0001585300000000, 0.0004892100000000 ] - [ -0.0002104500000000, 0.0007603700000000, -0.0019549300000000 ] - [ -0.0001893900000000, 0.0000004400000000, -0.0001995100000000 ] - [ -0.0006742100000000, -0.0003363500000000, 0.0000922300000000 ] - [ 0.0002310200000000, -0.0001422700000000, -0.0003031900000000 ] - [ -0.0121225600000000, 0.0081758000000000, -0.0112517000000000 ] - [ -0.0007401500000000, 0.0003017900000000, 0.0022557900000000 ] - [ 0.0001472400000000, -0.0001287000000000, -0.0002205200000000 ] - [ -0.0004010900000000, 0.0000766200000000, -0.0000779300000000 ] - [ -0.0001629600000000, 0.0000021700000000, -0.0002750100000000 ] - [ 0.0010737900000000, 0.0000237900000000, -0.0000555800000000 ] - [ 0.0001588800000000, 0.0000027200000000, -0.0004049400000000 ] - [ -0.0010830600000000, -0.2090382600000000, 0.0797171200000000 ] - [ 0.0004185400000000, 0.0006326100000000, -0.0015872500000000 ] - [ 0.0008828100000000, 0.0000618200000000, 0.0000834500000000 ] - [ 0.0001601000000000, 0.0000635200000000, -0.0005243200000000 ] - [ 0.0009256600000000, 0.0025529600000000, -0.0001098300000000 ] - [ 0.0020660200000000, 0.0135499000000000, -0.0067418500000000 ] - [ -0.0001863400000000, 0.0003832100000000, -0.0028068600000000 ] - [ 0.0128509000000000, 0.0168460800000000, 0.0069626800000000 ] - [ 0.0070022400000000, -0.0071353600000000, -0.0152670000000000 ] - [ -0.0013340600000000, -0.0013692100000000, 0.0001739400000000 ] - [ 0.0000318500000000, -0.0001484200000000, -0.0002577900000000 ] - [ 0.0000755400000000, -0.0005709800000000, -0.0001557000000000 ] - [ 0.0001807200000000, -0.0004178800000000, 0.0000353700000000 ] - [ 0.0002048400000000, -0.0008233500000000, -0.0004845900000000 ] - [ 0.0001356100000000, 0.0000989200000000, 0.0005049300000000 ] - [ -0.0014823700000000, 0.0018126900000000, 0.0008439100000000 ] - [ 0.0007593900000000, -0.0004310000000000, -0.0003706900000000 ] - [ -0.0000194400000000, -0.0000439800000000, 0.0001551100000000 ] - [ 0.0004570300000000, 0.0002677900000000, 0.0001113200000000 ] - [ -0.0004140100000000, -0.0010425000000000, -0.0002975800000000 ] - [ 0.0005386100000000, 0.0005166800000000, -0.0004619300000000 ] - [ 0.0005118000000000, -0.0001510100000000, -0.0005823700000000 ] - [ 0.0004099600000000, 0.0004479300000000, -0.0000012900000000 ] - [ -0.0006423900000000, -0.0009028100000000, 0.0005924700000000 ] - [ -0.0001232000000000, 0.0004425300000000, -0.0005060600000000 ] - [ 0.0007919400000000, 0.0001427400000000, -0.0002296000000000 ] - [ -0.0000125900000000, 0.0004896900000000, 0.0004912600000000 ] - [ -0.0035795700000000, 0.0011480300000000, 0.0051705300000000 ] - [ -0.0002741200000000, 0.0006013100000000, 0.0005710500000000 ] - [ 0.0000269000000000, 0.0000918600000000, 0.0006070400000000 ] - [ 0.0000040000000000, 0.0000622000000000, 0.0003878900000000 ] - [ 0.0020320300000000, 0.0017161900000000, -0.0014949800000000 ] - [ 0.0002896500000000, 0.0004000700000000, -0.0001974500000000 ] - [ 0.0000288700000000, -0.0000177300000000, 0.0005612700000000 ] - [ 0.0001489000000000, 0.0000265400000000, -0.0000325100000000 ] - [ 0.0003401100000000, -0.0000864700000000, 0.0002045500000000 ] - [ 0.0003766100000000, -0.0000440200000000, -0.0000294700000000 ] - [ -0.0005072800000000, -0.0000742700000000, -0.0002382600000000 ] - [ -0.0000402200000000, 0.0002091100000000, -0.0010644000000000 ] - [ -0.0000672100000000, -0.0005848700000000, -0.0002327800000000 ] - [ -0.0007807100000000, -0.0002239600000000, 0.0004886500000000 ] - [ -0.0002094100000000, 0.0005414500000000, 0.0000916100000000 ] - [ 0.0029974700000000, 0.0006745600000000, 0.0007967600000000 ] - [ 0.0009235700000000, -0.0001958700000000, -0.0000790300000000 ] - [ -0.0041571400000000, -0.0045308200000000, -0.0032893700000000 ] - [ -0.0004574400000000, 0.0004754900000000, -0.0029983200000000 ] - [ 0.0003152100000000, -0.0006813500000000, 0.0001043300000000 ] - [ -0.0004142000000000, -0.0004855200000000, 0.0005419300000000 ] - [ 0.0006568400000000, -0.0000548200000000, -0.0014414800000000 ] - [ -0.0025276500000000, 0.0028337200000000, -0.0011666800000000 ] - [ -0.0000054200000000, 0.0005671100000000, -0.0000577900000000 ] - [ 0.0001557300000000, 0.0006077000000000, -0.0000370900000000 ] - [ -0.0000327400000000, 0.0000968500000000, 0.0003482400000000 ] - [ 0.0088948400000000, -0.0008372200000000, 0.0047462700000000 ] - [ -0.0004944700000000, 0.0007113700000000, 0.0004573800000000 ] - [ 0.0001272000000000, -0.0005860100000000, -0.0001613300000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0039460800000000, -0.0003581200000000, -0.0001190800000000 ] - [ -0.0000289100000000, 0.0000332800000000, -0.0004142100000000 ] - [ 0.0014469700000000, -0.0001990800000000, -0.0003115200000000 ] - [ -0.0002700200000000, 0.0000078100000000, -0.0001670200000000 ] - [ 0.0006412000000000, -0.0003788600000000, 0.0002890200000000 ] - [ 0.0022443400000000, 0.0030990700000000, 0.0056663600000000 ] - [ 0.0012777000000000, -0.0003061100000000, -0.0012406200000000 ] - [ 0.0003894000000000, 0.0002297700000000, 0.0006793300000000 ] - [ -0.0023709700000000, 0.0019773800000000, 0.0007703600000000 ] - [ 0.0006579800000000, 0.0003386000000000, -0.0003777700000000 ] - [ 0.0003533900000000, -0.0004228900000000, 0.0004832400000000 ] - [ 0.0005394300000000, 0.0002643700000000, -0.0006176500000000 ] - [ 0.0070908100000000, -0.1698667900000000, 0.0582958100000000 ] - [ -0.0010983000000000, -0.0004968300000000, 0.0007177600000000 ] - [ -0.0010392700000000, 0.0002662500000000, 0.0020855200000000 ] - [ 0.0003056900000000, 0.0000493800000000, 0.0004010300000000 ] - [ -0.0001302600000000, 0.0001497000000000, 0.0001071000000000 ] - [ 0.0006845200000000, -0.0000200300000000, -0.0021112200000000 ] - [ -0.0051076000000000, 0.0005348800000000, -0.0109158200000000 ] - [ 0.0043032900000000, 0.0016431300000000, -0.0077579900000000 ] - [ 0.0000105100000000, 0.0001459800000000, 0.0001801200000000 ] - [ 0.0009473700000000, -0.0004523400000000, 0.0012983300000000 ] - [ 0.0006324400000000, 0.0002785600000000, 0.0000168800000000 ] - [ -0.0000899000000000, 0.0000361600000000, 0.0005742500000000 ] - [ 0.0005092400000000, -0.0001582800000000, -0.0003703000000000 ] - [ 0.0116283000000000, -0.0087604700000000, 0.0113204300000000 ] - [ 0.0002827800000000, -0.0000161100000000, -0.0020472400000000 ] - [ 0.0002977600000000, -0.0001481500000000, 0.0000287200000000 ] - [ 0.0003967900000000, 0.0000003100000000, 0.0000774300000000 ] - [ 0.0001545500000000, -0.0000785600000000, 0.0002711800000000 ] - [ -0.0018051500000000, 0.0002707000000000, 0.0007270500000000 ] - [ 0.0005773700000000, 0.0002978900000000, -0.0002722000000000 ] - [ -0.0007962700000000, 0.2007014200000000, -0.0742114200000000 ] - [ -0.0007762300000000, -0.0007659700000000, 0.0026920300000000 ] - [ 0.0003594300000000, 0.0001046400000000, 0.0002281400000000 ] - [ 0.0001974400000000, 0.0000723000000000, -0.0005876500000000 ] - [ -0.0006489100000000, -0.0017230000000000, -0.0001158700000000 ] - [ -0.0024871400000000, -0.0136288000000000, 0.0080310500000000 ] - [ 0.0003749900000000, -0.0002692000000000, 0.0025052000000000 ] - [ -0.0127138900000000, -0.0168045900000000, -0.0064921400000000 ] - [ -0.0067254900000000, 0.0069322900000000, 0.0148482000000000 ] - [ 0.0000628100000000, 0.0012112500000000, -0.0005005600000000 ] - [ 0.0001038200000000, -0.0001032100000000, -0.0001514800000000 ] - [ -0.0000840500000000, -0.0005512900000000, 0.0003252200000000 ] - [ -0.0004750500000000, -0.0004215800000000, 0.0001995000000000 ] - [ -0.0014431700000000, 0.0009864700000000, 0.0001632300000000 ] - [ -0.0003145500000000, 0.0000083700000000, -0.0002321100000000 ] - [ 0.0027535200000000, -0.0019780600000000, -0.0005277200000000 ] - [ 0.0002421700000000, -0.0006133800000000, -0.0005510400000000 ] - [ -0.0001634400000000, -0.0000622400000000, 0.0001172300000000 ] - [ -0.0001531800000000, -0.0011149900000000, -0.0003577100000000 ] - [ -0.0005876500000000, -0.0000054200000000, 0.0012186200000000 ] - [ 0.0004635800000000, 0.0005286800000000, -0.0004646900000000 ] - [ -0.0001436000000000, 0.0000086400000000, -0.0005335600000000 ] - [ -0.0004071800000000, 0.0006745100000000, -0.0001763000000000 ] - [ 0.0003608800000000, 0.0017459600000000, -0.0003526500000000 ] - [ -0.0000060600000000, -0.0001858900000000, 0.0009084900000000 ] - [ -0.0006542200000000, 0.0001125300000000, -0.0001839000000000 ] - [ 0.0000095600000000, 0.0006326200000000, -0.0003238200000000 ] - [ 0.0036056600000000, -0.0022324100000000, -0.0053643800000000 ] - [ -0.0007208900000000, 0.0004554700000000, 0.0003505900000000 ] - [ -0.0003867200000000, -0.0002335600000000, 0.0005110500000000 ] - [ 0.0012298800000000, 0.0001112200000000, -0.0000714000000000 ] - [ -0.0016580000000000, -0.0015540700000000, 0.0003674700000000 ] - [ 0.0000191300000000, 0.0004462100000000, -0.0000426900000000 ] - [ -0.0003783800000000, 0.0001520400000000, 0.0005525000000000 ] - [ 0.0000467700000000, 0.0000800900000000, -0.0002378400000000 ] - [ -0.0004686700000000, -0.0001631000000000, 0.0002072500000000 ] - [ -0.0001982100000000, -0.0000604200000000, -0.0002373900000000 ] - [ -0.0007262900000000, -0.0000925100000000, -0.0000754000000000 ] - [ 0.0001706700000000, -0.0004563200000000, 0.0006411800000000 ] - [ 0.0000609400000000, -0.0005379000000000, 0.0003808500000000 ] - [ 0.0004707600000000, -0.0006268000000000, -0.0002499600000000 ] - [ -0.0010252000000000, -0.0003716400000000, -0.0004083900000000 ] - [ -0.0031998900000000, -0.0005337900000000, -0.0005099600000000 ] - [ 0.0003239900000000, 0.0000257400000000, 0.0003950000000000 ] - [ 0.0051954500000000, 0.0034244800000000, 0.0024458700000000 ] - [ 0.0002657100000000, -0.0005770600000000, 0.0032387200000000 ] - [ -0.0000036900000000, -0.0001746600000000, -0.0003437900000000 ] - [ -0.0005806200000000, -0.0005549900000000, 0.0003881600000000 ] - [ 0.0003483500000000, 0.0010943500000000, 0.0004954400000000 ] - [ 0.0028688000000000, -0.0029733800000000, 0.0000306900000000 ] - [ 0.0000112600000000, 0.0005551700000000, -0.0000986000000000 ] - [ -0.0004500500000000, 0.0002404900000000, 0.0002797500000000 ] - [ -0.0000907500000000, 0.0001515000000000, 0.0000679600000000 ] - [ -0.0088265000000000, 0.0010831800000000, -0.0051766000000000 ] - [ 0.0004902800000000, 0.0004067400000000, -0.0002848500000000 ] - [ -0.0001194900000000, -0.0005367300000000, 0.0000072200000000 ]- atom: 33 displacement: [ -0.0030927296700892, 0.0000000000000000, 0.0095097330765774 ] forces: - [ 0.0018490700000000, -0.0000025700000000, 0.0011728300000000 ] - [ -0.0006370400000000, 0.0001592000000000, -0.0013883000000000 ] - [ -0.0003838000000000, 0.0000630000000000, 0.0013336800000000 ] - [ -0.0000436600000000, -0.0000106600000000, -0.0008095800000000 ] - [ 0.0007567100000000, -0.0002565500000000, -0.0001679700000000 ] - [ -0.0031461300000000, 0.0019078200000000, 0.0076357500000000 ] - [ 0.0017433300000000, -0.0005603700000000, -0.0033466300000000 ] - [ -0.0021029000000000, 0.0002447000000000, 0.0003647400000000 ] - [ -0.0033792400000000, 0.0000515300000000, -0.0001144700000000 ] - [ 0.0005978000000000, 0.0003581100000000, 0.0001209300000000 ] - [ -0.0009476000000000, -0.0002080400000000, -0.0009881600000000 ] - [ 0.0022765100000000, -0.0000106300000000, -0.0009285300000000 ] - [ -0.0034534200000000, -0.0550699100000000, 0.0452725100000000 ] - [ -0.0009757100000000, -0.0004271100000000, 0.0011495900000000 ] - [ -0.0021669400000000, -0.0024783600000000, -0.0031589700000000 ] - [ -0.0001429800000000, -0.0000794800000000, 0.0002381500000000 ] - [ -0.0007572100000000, 0.0003643900000000, -0.0003915300000000 ] - [ 0.0012936800000000, -0.0000269000000000, -0.0036643400000000 ] - [ -0.0018659200000000, -0.0001979800000000, -0.0089070000000000 ] - [ 0.0035266600000000, 0.0063899900000000, -0.0031654800000000 ] - [ -0.0004678700000000, 0.0002001400000000, -0.0004681700000000 ] - [ 0.0028487500000000, 0.0004768100000000, -0.0041042800000000 ] - [ 0.0001877800000000, 0.0001462800000000, 0.0000208700000000 ] - [ 0.0013198800000000, 0.0003149000000000, 0.0029488700000000 ] - [ 0.0004697300000000, -0.0001450800000000, -0.0006509600000000 ] - [ -0.0063621800000000, -0.0011183600000000, 0.0114142600000000 ] - [ 0.0011630800000000, -0.0003627700000000, -0.0028833300000000 ] - [ -0.0002797600000000, 0.0000367300000000, -0.0005418400000000 ] - [ -0.0004099500000000, -0.0000879300000000, -0.0003625900000000 ] - [ -0.0003046600000000, -0.0001525200000000, 0.0001511400000000 ] - [ -0.0003869600000000, 0.0002539300000000, -0.0021050200000000 ] - [ -0.0002462800000000, -0.0000045600000000, -0.0000505400000000 ] - [ 0.0034381200000000, 0.0730839500000000, -0.0643187300000000 ] - [ -0.0014711500000000, -0.0008786800000000, 0.0032917800000000 ] - [ 0.0005408000000000, 0.0001599400000000, 0.0007080300000000 ] - [ 0.0006177400000000, 0.0001749800000000, -0.0006278400000000 ] - [ 0.0016542800000000, 0.0009003300000000, -0.0003425200000000 ] - [ -0.0011758400000000, -0.0083029400000000, 0.0029833100000000 ] - [ 0.0005273000000000, -0.0007638100000000, 0.0038970000000000 ] - [ -0.0011733300000000, -0.0002747900000000, -0.0062343000000000 ] - [ 0.0016219100000000, -0.0076769800000000, 0.0071351900000000 ] - [ 0.0020681600000000, 0.0003777900000000, 0.0018327700000000 ] - [ 0.0007937900000000, -0.0003122400000000, 0.0000341600000000 ] - [ 0.0002973800000000, -0.0005148700000000, 0.0008685000000000 ] - [ -0.0002590900000000, -0.0004678000000000, 0.0007035700000000 ] - [ -0.0017444100000000, -0.0004418300000000, 0.0004176100000000 ] - [ -0.0001251400000000, 0.0000371100000000, -0.0001105800000000 ] - [ 0.0022010200000000, -0.0005378200000000, -0.0003771700000000 ] - [ 0.0004473300000000, -0.0005028700000000, -0.0004669400000000 ] - [ 0.0001540400000000, -0.0000909300000000, 0.0005537100000000 ] - [ -0.0012472300000000, 0.0000149700000000, 0.0008272800000000 ] - [ -0.0008117800000000, 0.0002460300000000, 0.0018054300000000 ] - [ 0.0009052800000000, 0.0005154500000000, -0.0002294900000000 ] - [ 0.0002160000000000, -0.0001937200000000, -0.0004437100000000 ] - [ 0.0001610400000000, 0.0007988700000000, 0.0030625100000000 ] - [ 0.0005062300000000, 0.0007588400000000, -0.0006214900000000 ] - [ -0.0001683900000000, -0.0001845900000000, 0.0017369200000000 ] - [ -0.0002716600000000, 0.0000885200000000, -0.0001173700000000 ] - [ -0.0002224900000000, 0.0005376400000000, -0.0006929700000000 ] - [ -0.0042278600000000, 0.0023289300000000, 0.0006650200000000 ] - [ -0.0005247100000000, 0.0005472900000000, 0.0003545500000000 ] - [ 0.0001892400000000, 0.0000574200000000, 0.0006742800000000 ] - [ 0.0010490900000000, 0.0002257500000000, 0.0010187500000000 ] - [ -0.0037847400000000, -0.0043349500000000, 0.0004174100000000 ] - [ -0.0001433200000000, 0.0005135800000000, 0.0000494500000000 ] - [ -0.0001101600000000, 0.0000408900000000, 0.0005055600000000 ] - [ 0.0001937100000000, 0.0000445100000000, 0.0000582000000000 ] - [ -0.0000711100000000, -0.0001604300000000, 0.0000830000000000 ] - [ 0.0002179200000000, -0.0000687800000000, -0.0001316700000000 ] - [ -0.0008720500000000, -0.0001213000000000, -0.0000063000000000 ] - [ -0.0005740600000000, -0.0004176400000000, 0.0006151100000000 ] - [ -0.0002383300000000, -0.0005029300000000, 0.0019587800000000 ] - [ 0.0001740300000000, -0.0005683200000000, 0.0009898500000000 ] - [ 0.0003996700000000, 0.0002140700000000, -0.0002054300000000 ] - [ -0.0024597700000000, -0.0035431300000000, -0.0068669600000000 ] - [ -0.0000522500000000, -0.0001899800000000, -0.0002058500000000 ] - [ 0.0087452300000000, -0.0017827100000000, 0.0064979100000000 ] - [ -0.0005302500000000, -0.0004436900000000, 0.0034949300000000 ] - [ 0.0009460300000000, -0.0004140500000000, -0.0001795300000000 ] - [ -0.0001676900000000, -0.0005544400000000, 0.0007301600000000 ] - [ -0.0005083600000000, 0.0014785100000000, 0.0013395500000000 ] - [ 0.0005650900000000, -0.0001275300000000, 0.0008399000000000 ] - [ 0.0000700200000000, 0.0005576200000000, 0.0004483300000000 ] - [ -0.0008200900000000, 0.0003414600000000, -0.0003700500000000 ] - [ 0.0003463200000000, -0.0000268800000000, 0.0005172200000000 ] - [ 0.0046042100000000, 0.0004520500000000, 0.0011786000000000 ] - [ 0.0004510600000000, 0.0007081200000000, -0.0026886900000000 ] - [ 0.0000804100000000, -0.0005717300000000, -0.0006823400000000 ]- atom: 33 displacement: [ 0.0030927296700892, 0.0000000000000000, -0.0095097330765774 ] forces: - [ -0.0018368100000000, 0.0000019000000000, -0.0011854100000000 ] - [ 0.0006297800000000, -0.0001581400000000, 0.0013877800000000 ] - [ 0.0003776100000000, -0.0000589500000000, -0.0013240500000000 ] - [ 0.0000467200000000, 0.0000099100000000, 0.0008050400000000 ] - [ -0.0011425700000000, -0.0004083000000000, 0.0005682100000000 ] - [ 0.0034956700000000, -0.0012172500000000, -0.0080358300000000 ] - [ -0.0013649300000000, -0.0001008000000000, 0.0029303500000000 ] - [ 0.0017175000000000, 0.0004156100000000, 0.0000639900000000 ] - [ 0.0029923700000000, -0.0007296000000000, 0.0005122900000000 ] - [ -0.0002045900000000, 0.0003012300000000, -0.0005186400000000 ] - [ 0.0013372900000000, -0.0004491900000000, 0.0005835800000000 ] - [ -0.0026287800000000, 0.0006811200000000, 0.0013199800000000 ] - [ 0.0037355300000000, 0.0565443300000000, -0.0453569500000000 ] - [ 0.0002153100000000, 0.0001231100000000, -0.0005043900000000 ] - [ 0.0028860300000000, 0.0021563400000000, 0.0025120900000000 ] - [ -0.0002918200000000, -0.0001952300000000, -0.0000381700000000 ] - [ 0.0003191200000000, -0.0000898300000000, 0.0005916500000000 ] - [ -0.0008578600000000, -0.0002467200000000, 0.0034428800000000 ] - [ 0.0018831200000000, 0.0002633100000000, 0.0088944200000000 ] - [ -0.0035722900000000, -0.0063441200000000, 0.0031905900000000 ] - [ -0.0003018500000000, 0.0001045800000000, 0.0011104700000000 ] - [ -0.0020785600000000, -0.0001783600000000, 0.0034405900000000 ] - [ 0.0002520400000000, 0.0001278900000000, -0.0002189300000000 ] - [ -0.0020717100000000, -0.0006183000000000, -0.0022744900000000 ] - [ 0.0003012500000000, -0.0001603000000000, 0.0000042600000000 ] - [ 0.0057954300000000, 0.0008022700000000, -0.0112651100000000 ] - [ -0.0015923500000000, 0.0006331700000000, 0.0030625600000000 ] - [ 0.0007164400000000, -0.0003119100000000, 0.0003427700000000 ] - [ 0.0004101000000000, 0.0001565400000000, 0.0003621300000000 ] - [ 0.0003081200000000, 0.0000837200000000, -0.0001517400000000 ] - [ -0.0003789900000000, 0.0000537400000000, 0.0027349800000000 ] - [ 0.0010122400000000, 0.0003098700000000, -0.0005933500000000 ] - [ -0.0040308200000000, -0.0732489000000000, 0.0652556300000000 ] - [ 0.0010987900000000, 0.0006998700000000, -0.0021682300000000 ] - [ 0.0007153600000000, 0.0000240200000000, -0.0003872700000000 ] - [ -0.0002499700000000, 0.0000039300000000, -0.0004981100000000 ] - [ -0.0013465400000000, -0.0000206600000000, 0.0000713800000000 ] - [ 0.0008353600000000, 0.0083720500000000, -0.0018482500000000 ] - [ -0.0003403500000000, 0.0008754600000000, -0.0041387200000000 ] - [ 0.0010294000000000, -0.0000221600000000, 0.0066233200000000 ] - [ -0.0014529100000000, 0.0077408700000000, -0.0074826500000000 ] - [ -0.0032871600000000, -0.0005610800000000, -0.0021387100000000 ] - [ -0.0006539900000000, 0.0000709600000000, -0.0004437000000000 ] - [ -0.0002852100000000, -0.0006004600000000, -0.0006855800000000 ] - [ -0.0000246600000000, -0.0003946400000000, -0.0004512600000000 ] - [ 0.0004862900000000, 0.0006224500000000, -0.0007282400000000 ] - [ -0.0000384000000000, 0.0000787700000000, 0.0003781600000000 ] - [ -0.0009565500000000, 0.0003575200000000, 0.0006929600000000 ] - [ 0.0005573600000000, -0.0005558800000000, -0.0004327300000000 ] - [ -0.0003118700000000, -0.0000246900000000, -0.0002885800000000 ] - [ 0.0015314400000000, -0.0008728200000000, -0.0010719400000000 ] - [ -0.0001915900000000, -0.0012998700000000, -0.0008966400000000 ] - [ 0.0000999300000000, 0.0005436600000000, -0.0006707000000000 ] - [ 0.0001540500000000, 0.0000135700000000, -0.0006796700000000 ] - [ -0.0001623800000000, 0.0003173600000000, -0.0032278600000000 ] - [ -0.0008010600000000, 0.0001002800000000, 0.0008673000000000 ] - [ 0.0000374200000000, 0.0004239400000000, -0.0013201900000000 ] - [ 0.0004049000000000, 0.0001512300000000, -0.0002880200000000 ] - [ 0.0002299400000000, 0.0005781000000000, 0.0008784700000000 ] - [ 0.0042460800000000, -0.0034713800000000, -0.0008226100000000 ] - [ -0.0004834900000000, 0.0005116700000000, 0.0005441900000000 ] - [ -0.0005577600000000, -0.0002361300000000, 0.0004496900000000 ] - [ 0.0002063100000000, -0.0000433300000000, -0.0006956400000000 ] - [ 0.0041001100000000, 0.0044326200000000, -0.0015341800000000 ] - [ 0.0004242700000000, 0.0003484800000000, -0.0003012200000000 ] - [ -0.0002609000000000, 0.0001378300000000, 0.0006176900000000 ] - [ -0.0000355600000000, 0.0000707900000000, -0.0003248200000000 ] - [ -0.0000675800000000, -0.0000818800000000, 0.0003200700000000 ] - [ -0.0000591500000000, -0.0000475900000000, -0.0001358000000000 ] - [ -0.0003875300000000, -0.0000613500000000, -0.0003127700000000 ] - [ 0.0007038800000000, 0.0001741200000000, -0.0010169700000000 ] - [ 0.0002454800000000, -0.0006128000000000, -0.0017635300000000 ] - [ -0.0004599700000000, -0.0002920500000000, -0.0007339300000000 ] - [ -0.0016534200000000, -0.0000287300000000, -0.0001130300000000 ] - [ 0.0022892200000000, 0.0036658100000000, 0.0071011400000000 ] - [ 0.0012998000000000, 0.0000059800000000, 0.0005186900000000 ] - [ -0.0078739200000000, 0.0007382100000000, -0.0074761900000000 ] - [ 0.0003633000000000, 0.0003271600000000, -0.0032115500000000 ] - [ -0.0006565300000000, -0.0004496300000000, -0.0000712200000000 ] - [ -0.0008389300000000, -0.0005043500000000, 0.0001697600000000 ] - [ 0.0015005500000000, -0.0004105800000000, -0.0022194200000000 ] - [ -0.0002040200000000, -0.0000432200000000, -0.0019491300000000 ] - [ -0.0000826400000000, 0.0005586100000000, -0.0006289100000000 ] - [ 0.0005279000000000, 0.0005190400000000, 0.0006135400000000 ] - [ -0.0004855800000000, 0.0002681600000000, -0.0001088000000000 ] - [ -0.0044267500000000, -0.0002161900000000, -0.0015764500000000 ] - [ -0.0004382100000000, 0.0004102200000000, 0.0028529100000000 ] - [ -0.0000902900000000, -0.0005439900000000, 0.0004947800000000 ]- atom: 34 displacement: [ 0.0099997622494795, 0.0000000000000000, -0.0000689561736544 ] forces: - [ 0.0012035300000000, 0.0004798500000000, -0.0029472500000000 ] - [ -0.0011779100000000, 0.0000133800000000, 0.0021907400000000 ] - [ -0.0015253900000000, 0.0000801800000000, 0.0003421400000000 ] - [ -0.0024893200000000, 0.0000201100000000, -0.0021697000000000 ] - [ -0.0043945200000000, -0.0010850800000000, -0.0025371500000000 ] - [ 0.0030830800000000, 0.0007306700000000, -0.0001085800000000 ] - [ 0.0127275900000000, -0.0048684500000000, 0.0011829200000000 ] - [ -0.0013009000000000, 0.0003973100000000, 0.0011911100000000 ] - [ -0.0075141800000000, -0.0016188900000000, 0.0024689200000000 ] - [ -0.0017643400000000, 0.0001692100000000, -0.0008603400000000 ] - [ -0.0039685400000000, -0.0000037600000000, -0.0010486100000000 ] - [ 0.0002736000000000, 0.0005366500000000, -0.0017558500000000 ] - [ 0.0021659900000000, 0.0011588400000000, 0.0063073800000000 ] - [ -0.0007326300000000, -0.0002326300000000, -0.0010962000000000 ] - [ 0.0003875600000000, -0.0004948100000000, 0.0044457800000000 ] - [ -0.0020549700000000, -0.0007756300000000, -0.0018671400000000 ] - [ -0.0020236600000000, 0.0006542100000000, -0.0001997600000000 ] - [ 0.0065531300000000, -0.0048949900000000, 0.0076655600000000 ] - [ 0.1100414000000000, 0.0844219300000000, -0.0331656300000000 ] - [ 0.0031171600000000, -0.0001116700000000, 0.0046078900000000 ] - [ -0.0049012700000000, -0.0001224400000000, 0.0009292000000000 ] - [ 0.0051097000000000, -0.0047896600000000, -0.0072069900000000 ] - [ -0.0016197100000000, -0.0004644700000000, -0.0013212900000000 ] - [ -0.0005277600000000, -0.0000473600000000, 0.0015460000000000 ] - [ -0.0009539800000000, 0.0000224100000000, -0.0015044100000000 ] - [ 0.0002483500000000, -0.0001484300000000, 0.0052194000000000 ] - [ 0.0090274100000000, -0.0016183800000000, -0.0072085000000000 ] - [ -0.0017250200000000, 0.0005009400000000, -0.0011921300000000 ] - [ -0.0030641700000000, 0.0001925100000000, -0.0003654000000000 ] - [ -0.0017486400000000, 0.0000382300000000, -0.0013883900000000 ] - [ -0.0043580600000000, 0.0019335400000000, -0.0025767400000000 ] - [ -0.0020625700000000, -0.0000102700000000, -0.0004127100000000 ] - [ -0.0024153300000000, 0.0011359400000000, -0.0015616200000000 ] - [ -0.1583476500000000, -0.0900680600000000, 0.0471881200000000 ] - [ 0.0047856100000000, 0.0015291600000000, 0.0004860800000000 ] - [ 0.0011249600000000, 0.0004784300000000, -0.0004375000000000 ] - [ 0.0003731900000000, 0.0007175900000000, -0.0015997900000000 ] - [ -0.0016174900000000, 0.0007750500000000, -0.0006771500000000 ] - [ -0.0006637500000000, 0.0006195900000000, -0.0043649100000000 ] - [ -0.0026710000000000, -0.0014588400000000, -0.0022519300000000 ] - [ -0.0039695000000000, 0.0002217400000000, -0.0065708700000000 ] - [ -0.0004422900000000, -0.0005051700000000, -0.0012588300000000 ] - [ 0.0011749600000000, -0.0003424700000000, -0.0000526000000000 ] - [ 0.0009411400000000, -0.0004832700000000, -0.0018591500000000 ] - [ 0.0065064900000000, -0.0032524300000000, 0.0005782700000000 ] - [ 0.0005549500000000, -0.0018996800000000, 0.0024455200000000 ] - [ 0.0003913300000000, 0.0002172300000000, 0.0014769400000000 ] - [ 0.0004123600000000, -0.0001548100000000, 0.0004867400000000 ] - [ 0.0019352200000000, -0.0005377200000000, 0.0004851600000000 ] - [ 0.0011724700000000, -0.0000137700000000, 0.0002189800000000 ] - [ 0.0052149900000000, 0.0068527600000000, 0.0065306100000000 ] - [ -0.0075273300000000, -0.0028160600000000, -0.0028917200000000 ] - [ 0.0014214300000000, 0.0001943700000000, -0.0001098300000000 ] - [ 0.0025982500000000, -0.0009891100000000, -0.0003516300000000 ] - [ 0.0004393300000000, 0.0003573400000000, -0.0085309700000000 ] - [ -0.0003243900000000, 0.0003680600000000, 0.0005549500000000 ] - [ 0.0012402700000000, 0.0086857700000000, -0.0066477000000000 ] - [ 0.0017478100000000, 0.0007981500000000, 0.0013730600000000 ] - [ 0.0003686400000000, 0.0006303700000000, 0.0022381700000000 ] - [ -0.0014830800000000, -0.0013974300000000, 0.0054959200000000 ] - [ 0.0005311800000000, 0.0007297100000000, 0.0011686100000000 ] - [ 0.0018467200000000, 0.0006460000000000, 0.0004922100000000 ] - [ 0.0035518500000000, -0.0003255300000000, 0.0006455600000000 ] - [ -0.0010687100000000, -0.0005186800000000, -0.0009214300000000 ] - [ 0.0009701000000000, 0.0005358700000000, 0.0006778700000000 ] - [ 0.0008786100000000, -0.0003772400000000, 0.0008604000000000 ] - [ 0.0009990100000000, -0.0000308700000000, 0.0008077700000000 ] - [ 0.0012688900000000, 0.0002155600000000, 0.0008937600000000 ] - [ 0.0010697900000000, -0.0000325100000000, 0.0006068500000000 ] - [ 0.0001767400000000, -0.0001921800000000, 0.0005124000000000 ] - [ -0.0010757500000000, -0.0005387900000000, 0.0012251100000000 ] - [ 0.0002270000000000, -0.0001452900000000, 0.0032277500000000 ] - [ 0.0025300300000000, -0.0006753300000000, 0.0010425400000000 ] - [ 0.0013932300000000, 0.0000802700000000, -0.0001216200000000 ] - [ 0.0003524600000000, -0.0002994800000000, -0.0035941800000000 ] - [ 0.0011743300000000, -0.0000300700000000, 0.0001470100000000 ] - [ 0.0009904400000000, 0.0013371500000000, -0.0044401300000000 ] - [ 0.0032713100000000, 0.0052718200000000, 0.0104329700000000 ] - [ 0.0025300400000000, -0.0001218600000000, 0.0000015100000000 ] - [ 0.0007715200000000, -0.0007217600000000, 0.0009335300000000 ] - [ -0.0019676000000000, 0.0032142400000000, -0.0008514300000000 ] - [ 0.0174357600000000, 0.0024105400000000, -0.0088710200000000 ] - [ 0.0007630500000000, 0.0005842100000000, 0.0008412400000000 ] - [ 0.0004019600000000, 0.0003836000000000, 0.0001625500000000 ] - [ 0.0017902900000000, -0.0002981500000000, 0.0009972500000000 ] - [ 0.0008568700000000, -0.0007932700000000, -0.0018489400000000 ] - [ 0.0006463600000000, 0.0005667600000000, -0.0020967100000000 ] - [ 0.0007119800000000, -0.0006004800000000, -0.0004879900000000 ]- atom: 34 displacement: [ -0.0099997622494795, 0.0000000000000000, 0.0000689561736544 ] forces: - [ -0.0011847800000000, -0.0004724500000000, 0.0029446000000000 ] - [ 0.0011816100000000, -0.0000117900000000, -0.0021718400000000 ] - [ 0.0015172100000000, -0.0000799400000000, -0.0003464900000000 ] - [ 0.0024824100000000, -0.0000223200000000, 0.0021714300000000 ] - [ 0.0040149200000000, 0.0004145100000000, 0.0029211900000000 ] - [ -0.0026824900000000, -0.0000773900000000, -0.0002840200000000 ] - [ -0.0112741400000000, 0.0038188400000000, -0.0018327400000000 ] - [ 0.0009192000000000, 0.0002578900000000, -0.0007629500000000 ] - [ 0.0071377900000000, 0.0009780900000000, -0.0020720300000000 ] - [ 0.0021353600000000, 0.0004834000000000, 0.0004469100000000 ] - [ 0.0043401100000000, -0.0006482200000000, 0.0006428800000000 ] - [ -0.0006676600000000, 0.0001241000000000, 0.0021513000000000 ] - [ -0.0017492400000000, -0.0008681800000000, -0.0064731100000000 ] - [ -0.0000293000000000, -0.0000733300000000, 0.0017373300000000 ] - [ 0.0003785000000000, 0.0001880500000000, -0.0050551900000000 ] - [ 0.0016191200000000, 0.0005018800000000, 0.0020637500000000 ] - [ 0.0015890800000000, -0.0003808700000000, 0.0004112300000000 ] - [ -0.0060501300000000, 0.0046269300000000, -0.0078661500000000 ] - [ -0.1138458100000000, -0.0890262400000000, 0.0352918100000000 ] - [ -0.0031144100000000, 0.0000543800000000, -0.0046180700000000 ] - [ 0.0040961700000000, 0.0004238100000000, -0.0002803100000000 ] - [ -0.0042178600000000, 0.0050966400000000, 0.0065740000000000 ] - [ 0.0020406200000000, 0.0007343500000000, 0.0011043400000000 ] - [ -0.0002433000000000, -0.0002608800000000, -0.0009055800000000 ] - [ 0.0017111400000000, -0.0003281800000000, 0.0008556300000000 ] - [ -0.0006836500000000, -0.0001500400000000, -0.0050106300000000 ] - [ -0.0095183100000000, 0.0018544700000000, 0.0073888400000000 ] - [ 0.0021436100000000, -0.0007703900000000, 0.0009804200000000 ] - [ 0.0030489000000000, -0.0001334300000000, 0.0003622900000000 ] - [ 0.0017412500000000, -0.0000962900000000, 0.0013858800000000 ] - [ 0.0035773800000000, -0.0016298700000000, 0.0032249700000000 ] - [ 0.0028184600000000, 0.0003160700000000, -0.0002357800000000 ] - [ 0.0014012000000000, -0.0000685500000000, 0.0024457600000000 ] - [ 0.1608232000000000, 0.0949277600000000, -0.0480361100000000 ] - [ -0.0034962500000000, -0.0013270800000000, -0.0001612000000000 ] - [ -0.0007471200000000, -0.0002801400000000, -0.0006907000000000 ] - [ -0.0000863300000000, 0.0001427300000000, 0.0013367200000000 ] - [ 0.0012336700000000, -0.0005699700000000, 0.0018038400000000 ] - [ 0.0007764700000000, -0.0005036000000000, 0.0041193000000000 ] - [ 0.0025124800000000, 0.0012072500000000, 0.0026278700000000 ] - [ 0.0041640400000000, -0.0003197800000000, 0.0062329100000000 ] - [ -0.0008153400000000, 0.0003192600000000, 0.0009324700000000 ] - [ -0.0010251400000000, 0.0000956500000000, -0.0003407100000000 ] - [ -0.0009285000000000, -0.0006332600000000, 0.0020268100000000 ] - [ -0.0067191400000000, 0.0023515100000000, -0.0003184100000000 ] - [ -0.0018921200000000, 0.0020053000000000, -0.0027353100000000 ] - [ -0.0005377200000000, -0.0000952700000000, -0.0012016800000000 ] - [ 0.0008378200000000, -0.0000234700000000, -0.0001728200000000 ] - [ -0.0009154300000000, -0.0005206900000000, -0.0013793700000000 ] - [ -0.0013122000000000, -0.0001075100000000, 0.0000487700000000 ] - [ -0.0048238600000000, -0.0076082400000000, -0.0066467800000000 ] - [ 0.0064496600000000, 0.0018237900000000, 0.0038280200000000 ] - [ -0.0004035300000000, 0.0008604700000000, -0.0007906800000000 ] - [ -0.0022089500000000, 0.0007845300000000, -0.0007728200000000 ] - [ -0.0004465700000000, 0.0007599500000000, 0.0082561500000000 ] - [ 0.0000313900000000, 0.0004861100000000, -0.0003068600000000 ] - [ -0.0013487300000000, -0.0082939300000000, 0.0069517700000000 ] - [ -0.0016002400000000, -0.0005511400000000, -0.0017556900000000 ] - [ -0.0003634400000000, 0.0004890600000000, -0.0020444400000000 ] - [ 0.0014601200000000, 0.0002896500000000, -0.0056856100000000 ] - [ -0.0015413700000000, 0.0003308300000000, -0.0002668000000000 ] - [ -0.0022124300000000, -0.0008412800000000, 0.0006359300000000 ] - [ -0.0022882300000000, 0.0004982900000000, -0.0003280800000000 ] - [ 0.0014429000000000, 0.0007135000000000, -0.0001956500000000 ] - [ -0.0006760300000000, 0.0003183900000000, -0.0009267300000000 ] - [ -0.0012493500000000, 0.0005724200000000, 0.0002690300000000 ] - [ -0.0008506200000000, 0.0001522100000000, -0.0010768500000000 ] - [ -0.0014086800000000, -0.0004599900000000, -0.0004990600000000 ] - [ -0.0009197000000000, -0.0000889200000000, -0.0008691900000000 ] - [ -0.0014232900000000, 0.0000117400000000, -0.0008286100000000 ] - [ 0.0012419400000000, 0.0002934200000000, -0.0016156800000000 ] - [ -0.0002139700000000, -0.0009728700000000, -0.0030444700000000 ] - [ -0.0028106700000000, -0.0001753500000000, -0.0007932500000000 ] - [ -0.0026426800000000, 0.0001011000000000, -0.0001940800000000 ] - [ -0.0004984400000000, 0.0004223100000000, 0.0038641900000000 ] - [ 0.0000873000000000, -0.0001490000000000, 0.0001727600000000 ] - [ 0.0000398800000000, -0.0023876200000000, 0.0035321500000000 ] - [ -0.0035187500000000, -0.0054971300000000, -0.0102445700000000 ] - [ -0.0022379300000000, -0.0007358400000000, -0.0002491400000000 ] - [ -0.0017809000000000, -0.0003347300000000, -0.0000316400000000 ] - [ 0.0029979800000000, -0.0021558900000000, -0.0000470200000000 ] - [ -0.0173475300000000, -0.0027294100000000, 0.0079060600000000 ] - [ -0.0007670200000000, 0.0005329700000000, -0.0010220200000000 ] - [ -0.0006842600000000, 0.0004731500000000, 0.0000897200000000 ] - [ -0.0019306800000000, 0.0005427100000000, -0.0006037100000000 ] - [ -0.0007073700000000, 0.0010489100000000, 0.0014626200000000 ] - [ -0.0006357200000000, 0.0005491800000000, 0.0022829900000000 ] - [ -0.0007156400000000, -0.0005170600000000, 0.0003060000000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005518900000000, 0.0000597900000000, -0.0014581400000000 ] - [ -0.0007263400000000, -0.0000189400000000, 0.0004500600000000 ] - [ -0.0007299100000000, 0.0000396400000000, 0.0001237900000000 ] - [ -0.0010787100000000, -0.0000285100000000, -0.0008560500000000 ] - [ -0.0034501300000000, -0.0001976700000000, 0.0000834900000000 ] - [ 0.0021291900000000, 0.0005920500000000, -0.0019954700000000 ] - [ -0.0060911300000000, 0.0069183400000000, 0.0036403900000000 ] - [ -0.0003999300000000, 0.0003137700000000, 0.0000582700000000 ] - [ -0.0031146700000000, -0.0003444800000000, 0.0007187500000000 ] - [ -0.0006670400000000, 0.0002527000000000, -0.0004808800000000 ] - [ -0.0014230100000000, -0.0001259600000000, -0.0005323000000000 ] - [ 0.0001664300000000, 0.0004748700000000, -0.0003533100000000 ] - [ 0.0015153000000000, 0.0014681300000000, 0.0035113000000000 ] - [ -0.0007984300000000, -0.0002274500000000, -0.0006239200000000 ] - [ 0.0009059100000000, -0.0004687400000000, 0.0006073200000000 ] - [ -0.0010677000000000, -0.0004938600000000, -0.0006455900000000 ] - [ -0.0008806900000000, 0.0003328700000000, -0.0002204700000000 ] - [ -0.0006029000000000, -0.0110903100000000, 0.0055646000000000 ] - [ 0.0929973700000000, 0.1205577100000000, -0.0375542800000000 ] - [ 0.0014376100000000, -0.0000685400000000, 0.0031362800000000 ] - [ -0.0010424900000000, -0.0000758800000000, 0.0005463600000000 ] - [ -0.0094449600000000, -0.0013705700000000, -0.0076420400000000 ] - [ -0.0006243800000000, -0.0001378900000000, -0.0005114600000000 ] - [ -0.0004400900000000, -0.0000811200000000, 0.0009777300000000 ] - [ -0.0001637800000000, -0.0000714700000000, -0.0008176700000000 ] - [ -0.0000236700000000, -0.0021594900000000, 0.0028096100000000 ] - [ 0.0027221300000000, 0.0010710000000000, -0.0033570500000000 ] - [ -0.0004845000000000, 0.0001052500000000, -0.0005900500000000 ] - [ -0.0010178700000000, 0.0000811200000000, -0.0000094200000000 ] - [ -0.0007825400000000, -0.0000044200000000, -0.0007180400000000 ] - [ -0.0008331000000000, -0.0001771300000000, -0.0012100200000000 ] - [ -0.0004853200000000, 0.0000481900000000, -0.0003320400000000 ] - [ -0.0016410400000000, 0.0012128100000000, -0.0007545400000000 ] - [ -0.0903963100000000, -0.1277150000000000, 0.0312079200000000 ] - [ 0.0003971000000000, -0.0005865700000000, -0.0003071200000000 ] - [ 0.0005791400000000, 0.0002970200000000, -0.0004303000000000 ] - [ -0.0000607500000000, 0.0001756100000000, -0.0003708200000000 ] - [ -0.0008766000000000, 0.0001612800000000, -0.0000323100000000 ] - [ 0.0018373600000000, 0.0019336600000000, -0.0030481300000000 ] - [ -0.0018005000000000, -0.0011966800000000, -0.0009321800000000 ] - [ -0.0008072500000000, -0.0008462900000000, -0.0054549500000000 ] - [ -0.0007582700000000, 0.0002826000000000, -0.0003779500000000 ] - [ 0.0005073100000000, -0.0001908000000000, -0.0000118800000000 ] - [ 0.0001824500000000, -0.0005196900000000, -0.0002485600000000 ] - [ 0.0005668900000000, 0.0002166100000000, -0.0003077500000000 ] - [ 0.0073031600000000, 0.0062201100000000, -0.0009985600000000 ] - [ 0.0002238400000000, 0.0001160300000000, 0.0007052900000000 ] - [ 0.0006687200000000, -0.0002188400000000, 0.0006348500000000 ] - [ 0.0011812000000000, -0.0005136100000000, -0.0001406900000000 ] - [ 0.0002591500000000, -0.0000738700000000, 0.0002762700000000 ] - [ 0.0038280300000000, -0.0005100900000000, 0.0012867900000000 ] - [ -0.0025662000000000, 0.0130088800000000, 0.0084651100000000 ] - [ 0.0008472200000000, 0.0004337200000000, -0.0002289800000000 ] - [ 0.0010838800000000, -0.0003260700000000, -0.0006994300000000 ] - [ -0.0001324300000000, 0.0003877700000000, -0.0002716100000000 ] - [ -0.0000939100000000, 0.0005140100000000, 0.0006141600000000 ] - [ 0.0033278800000000, 0.0040309500000000, -0.0043180300000000 ] - [ 0.0011739400000000, 0.0005425400000000, 0.0003502200000000 ] - [ 0.0004169200000000, 0.0005770200000000, 0.0010727300000000 ] - [ 0.0003641700000000, -0.0028566100000000, 0.0079432400000000 ] - [ -0.0000364300000000, 0.0006765100000000, 0.0007567100000000 ] - [ 0.0005440200000000, 0.0001642100000000, 0.0005228900000000 ] - [ 0.0016417200000000, 0.0000054200000000, 0.0003252400000000 ] - [ -0.0004248900000000, -0.0001396000000000, -0.0011697800000000 ] - [ 0.0004821100000000, 0.0004877300000000, 0.0001977800000000 ] - [ 0.0002787000000000, -0.0001022700000000, 0.0007059300000000 ] - [ 0.0004401700000000, 0.0000125800000000, 0.0003394400000000 ] - [ 0.0005170300000000, 0.0000138500000000, 0.0004719300000000 ] - [ 0.0004741100000000, -0.0000542100000000, 0.0000444900000000 ] - [ -0.0002898000000000, -0.0001452500000000, 0.0001154700000000 ] - [ -0.0002474900000000, -0.0002640200000000, 0.0008403100000000 ] - [ -0.0000913600000000, -0.0003481100000000, 0.0017627200000000 ] - [ 0.0010795800000000, -0.0003778600000000, 0.0004633800000000 ] - [ 0.0001300300000000, 0.0001703500000000, -0.0001620600000000 ] - [ 0.0002357000000000, 0.0000148600000000, -0.0021227000000000 ] - [ 0.0008583600000000, -0.0000581400000000, 0.0001242900000000 ] - [ 0.0023809300000000, 0.0011261300000000, -0.0044345700000000 ] - [ 0.0000741300000000, -0.0018645200000000, 0.0065953700000000 ] - [ 0.0008821300000000, -0.0004487300000000, -0.0000752100000000 ] - [ -0.0000284800000000, -0.0005946400000000, 0.0006548000000000 ] - [ -0.0006198100000000, 0.0034311100000000, -0.0007713500000000 ] - [ -0.0023608300000000, -0.0124300400000000, -0.0002711300000000 ] - [ 0.0002902000000000, 0.0005667900000000, 0.0002914400000000 ] - [ 0.0000950600000000, 0.0003847200000000, 0.0001435400000000 ] - [ 0.0006354400000000, -0.0000313400000000, 0.0005132600000000 ] - [ 0.0007075000000000, 0.0001506900000000, -0.0007959200000000 ] - [ 0.0003867200000000, 0.0004917900000000, -0.0007572300000000 ] - [ 0.0002978400000000, -0.0005674600000000, -0.0002516200000000 ]- atom: 34 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005498900000000, -0.0000622900000000, 0.0014610900000000 ] - [ 0.0007206700000000, 0.0000165100000000, -0.0004584800000000 ] - [ 0.0007360000000000, -0.0000365800000000, -0.0001289500000000 ] - [ 0.0010720800000000, 0.0000267800000000, 0.0008599100000000 ] - [ 0.0030190500000000, -0.0003516300000000, 0.0003177300000000 ] - [ -0.0016970100000000, -0.0000360100000000, 0.0015788700000000 ] - [ 0.0066863400000000, -0.0074200800000000, -0.0040580700000000 ] - [ -0.0000298400000000, 0.0002243000000000, 0.0003483400000000 ] - [ 0.0026884900000000, -0.0002128600000000, -0.0003322000000000 ] - [ 0.0011000200000000, 0.0003036900000000, 0.0000803300000000 ] - [ 0.0018790100000000, -0.0004200600000000, 0.0001425900000000 ] - [ -0.0006025000000000, 0.0000838900000000, 0.0007414200000000 ] - [ -0.0011294900000000, -0.0011051900000000, -0.0036180500000000 ] - [ -0.0000159300000000, -0.0000451400000000, 0.0012281900000000 ] - [ -0.0000832700000000, 0.0001899400000000, -0.0012257000000000 ] - [ 0.0006780700000000, 0.0001339400000000, 0.0007758100000000 ] - [ 0.0004792200000000, 0.0000309300000000, 0.0003478300000000 ] - [ 0.0009555800000000, 0.0106885300000000, -0.0056770900000000 ] - [ -0.0974782300000000, -0.1235172900000000, 0.0394811300000000 ] - [ -0.0014087200000000, -0.0000146100000000, -0.0031222100000000 ] - [ 0.0002421000000000, 0.0003504700000000, 0.0000648300000000 ] - [ 0.0101223500000000, 0.0017597100000000, 0.0070253300000000 ] - [ 0.0009990900000000, 0.0004875400000000, 0.0003852700000000 ] - [ -0.0003644600000000, -0.0001922100000000, -0.0003645400000000 ] - [ 0.0009699900000000, -0.0002076800000000, 0.0002260000000000 ] - [ -0.0003756400000000, 0.0017910300000000, -0.0026840700000000 ] - [ -0.0031483400000000, -0.0007393300000000, 0.0034271400000000 ] - [ 0.0008831900000000, -0.0004762900000000, 0.0004584600000000 ] - [ 0.0010041900000000, 0.0000074100000000, 0.0000090100000000 ] - [ 0.0007708100000000, -0.0000871700000000, 0.0007215600000000 ] - [ 0.0000336300000000, 0.0004678600000000, 0.0018602000000000 ] - [ 0.0013053700000000, 0.0002436000000000, -0.0002881500000000 ] - [ 0.0006490500000000, -0.0002915700000000, 0.0017282200000000 ] - [ 0.0942865200000000, 0.1303318800000000, -0.0318065100000000 ] - [ 0.0008192500000000, 0.0007726500000000, 0.0006343500000000 ] - [ -0.0002663700000000, -0.0000768400000000, -0.0006883000000000 ] - [ 0.0003506000000000, 0.0006598500000000, 0.0001041400000000 ] - [ 0.0005616900000000, 0.0000555300000000, 0.0011494900000000 ] - [ -0.0015217900000000, -0.0017976500000000, 0.0026854500000000 ] - [ 0.0016306000000000, 0.0009674700000000, 0.0012779400000000 ] - [ 0.0011038700000000, 0.0007392300000000, 0.0051287600000000 ] - [ -0.0004759700000000, -0.0004645800000000, 0.0000508800000000 ] - [ -0.0003311000000000, -0.0000344300000000, -0.0003204500000000 ] - [ -0.0001603500000000, -0.0005980900000000, 0.0003704000000000 ] - [ -0.0008968200000000, -0.0010405400000000, 0.0005742900000000 ] - [ -0.0084225700000000, -0.0059488100000000, 0.0006315300000000 ] - [ -0.0005165700000000, 0.0000165100000000, -0.0003874100000000 ] - [ 0.0005596900000000, 0.0000161700000000, -0.0003011900000000 ] - [ -0.0001853700000000, -0.0003950600000000, -0.0008467500000000 ] - [ -0.0005433700000000, -0.0000591000000000, 0.0000387600000000 ] - [ -0.0035008200000000, -0.0003965000000000, -0.0015603700000000 ] - [ 0.0016257900000000, -0.0140513500000000, -0.0076218400000000 ] - [ 0.0001496200000000, 0.0004670600000000, -0.0007589900000000 ] - [ -0.0007733300000000, 0.0001095200000000, -0.0004202500000000 ] - [ 0.0001060000000000, 0.0007332700000000, 0.0001820500000000 ] - [ -0.0002041400000000, 0.0003362200000000, -0.0003397900000000 ] - [ -0.0033978800000000, -0.0037915000000000, 0.0046222400000000 ] - [ -0.0010014600000000, -0.0003151100000000, -0.0006896100000000 ] - [ -0.0003901700000000, 0.0005425000000000, -0.0009579000000000 ] - [ -0.0003810500000000, 0.0016969400000000, -0.0079760400000000 ] - [ -0.0009545700000000, 0.0002407100000000, 0.0002257000000000 ] - [ -0.0008379700000000, -0.0003619700000000, 0.0005883200000000 ] - [ -0.0004180900000000, 0.0001945300000000, 0.0000037200000000 ] - [ 0.0007069600000000, 0.0003253400000000, 0.0000658000000000 ] - [ -0.0001830300000000, 0.0003567000000000, -0.0004698400000000 ] - [ -0.0005755100000000, 0.0003029200000000, 0.0004078900000000 ] - [ -0.0001530700000000, 0.0001197400000000, -0.0006508900000000 ] - [ -0.0006801600000000, -0.0002375200000000, -0.0001256700000000 ] - [ -0.0001840600000000, -0.0000760500000000, -0.0003585700000000 ] - [ -0.0009357000000000, -0.0000539300000000, -0.0004459400000000 ] - [ 0.0004266100000000, 0.0000439000000000, -0.0011764100000000 ] - [ 0.0001214700000000, -0.0007700100000000, -0.0016791500000000 ] - [ -0.0013900400000000, -0.0004795300000000, -0.0001932400000000 ] - [ -0.0013605900000000, 0.0000275100000000, -0.0001683600000000 ] - [ -0.0005220800000000, 0.0001168200000000, 0.0024332900000000 ] - [ 0.0003592200000000, -0.0001515600000000, 0.0002104100000000 ] - [ -0.0013995700000000, -0.0020283900000000, 0.0034672100000000 ] - [ -0.0003384900000000, 0.0017702700000000, -0.0062840000000000 ] - [ -0.0005861200000000, -0.0003958500000000, -0.0001947300000000 ] - [ -0.0009700800000000, -0.0003014500000000, 0.0003383800000000 ] - [ 0.0016022800000000, -0.0025053900000000, -0.0002288600000000 ] - [ 0.0026859800000000, 0.0123670700000000, -0.0008539200000000 ] - [ -0.0003123000000000, 0.0005530200000000, -0.0004239100000000 ] - [ -0.0004085600000000, 0.0004748000000000, 0.0001316200000000 ] - [ -0.0008148000000000, 0.0002568200000000, -0.0001807900000000 ] - [ -0.0005278600000000, 0.0000759000000000, 0.0004698800000000 ] - [ -0.0003604900000000, 0.0006257800000000, 0.0008635800000000 ] - [ -0.0003248700000000, -0.0005555900000000, 0.0001418800000000 ]- atom: 34 displacement: [ -0.0030927296700892, 0.0000000000000000, 0.0095097330765774 ] forces: - [ -0.0021917100000000, -0.0001407000000000, -0.0006418400000000 ] - [ 0.0019376700000000, 0.0000395800000000, -0.0010870300000000 ] - [ 0.0007759700000000, -0.0000311300000000, -0.0006658300000000 ] - [ -0.0005289300000000, 0.0000674500000000, 0.0011459300000000 ] - [ -0.0011246300000000, -0.0000116300000000, 0.0024214200000000 ] - [ -0.0006563900000000, 0.0000827700000000, -0.0033864500000000 ] - [ -0.0017385700000000, 0.0004124600000000, 0.0072533100000000 ] - [ 0.0005049800000000, 0.0003192100000000, -0.0011304000000000 ] - [ 0.0049900100000000, 0.0006882000000000, -0.0005288800000000 ] - [ 0.0002587800000000, 0.0002942900000000, -0.0006921100000000 ] - [ 0.0016476700000000, -0.0004949900000000, 0.0006116400000000 ] - [ -0.0024113800000000, 0.0003500600000000, -0.0004886600000000 ] - [ 0.0029292200000000, -0.0016872600000000, -0.0085129900000000 ] - [ -0.0006805100000000, -0.0002199500000000, 0.0000738700000000 ] - [ 0.0019536200000000, 0.0002343700000000, -0.0048558600000000 ] - [ -0.0000717200000000, -0.0001491000000000, 0.0005281000000000 ] - [ 0.0004422200000000, -0.0000467500000000, 0.0000169400000000 ] - [ 0.0021309300000000, 0.0056898000000000, -0.0042105200000000 ] - [ -0.0699465800000000, -0.0651984100000000, 0.0539718400000000 ] - [ -0.0002378000000000, 0.0001384300000000, -0.0077910000000000 ] - [ 0.0017272400000000, 0.0002680700000000, 0.0003910400000000 ] - [ -0.0060240700000000, 0.0024582100000000, 0.0046149200000000 ] - [ 0.0004390800000000, 0.0002306200000000, 0.0000871500000000 ] - [ -0.0000628600000000, -0.0004032700000000, -0.0023037800000000 ] - [ 0.0003133800000000, -0.0000878500000000, 0.0000448400000000 ] - [ 0.0018833300000000, 0.0003711800000000, -0.0031535100000000 ] - [ -0.0095176600000000, -0.0008431100000000, -0.0031066000000000 ] - [ 0.0007833900000000, -0.0003433200000000, 0.0002892400000000 ] - [ 0.0010546900000000, 0.0000439200000000, 0.0004220900000000 ] - [ 0.0001128700000000, 0.0000108600000000, -0.0000498400000000 ] - [ 0.0003580400000000, -0.0017344900000000, 0.0048179600000000 ] - [ 0.0014836100000000, 0.0002091700000000, -0.0003773600000000 ] - [ -0.0007515600000000, -0.0017133200000000, 0.0035481700000000 ] - [ 0.0949003100000000, 0.0595772700000000, -0.0697013000000000 ] - [ -0.0017097100000000, -0.0009546900000000, -0.0005421900000000 ] - [ -0.0000014600000000, 0.0000837700000000, -0.0004148800000000 ] - [ -0.0006666100000000, -0.0000085700000000, 0.0013807900000000 ] - [ -0.0008884500000000, 0.0004301700000000, 0.0027651300000000 ] - [ -0.0022770000000000, -0.0012532300000000, 0.0059321000000000 ] - [ 0.0013299800000000, 0.0012463400000000, 0.0031604500000000 ] - [ -0.0068800600000000, -0.0064569300000000, 0.0135514000000000 ] - [ -0.0014960100000000, 0.0003871300000000, 0.0011562400000000 ] - [ -0.0005247400000000, -0.0000746900000000, 0.0000699100000000 ] - [ -0.0005362300000000, -0.0006105800000000, 0.0009538900000000 ] - [ -0.0038127300000000, 0.0014939300000000, -0.0007064500000000 ] - [ 0.0043693100000000, 0.0032431000000000, -0.0022584200000000 ] - [ 0.0000966500000000, 0.0000210800000000, 0.0000221000000000 ] - [ 0.0010245800000000, -0.0000440000000000, 0.0006290900000000 ] - [ 0.0003786100000000, -0.0004815100000000, -0.0007190300000000 ] - [ -0.0007476700000000, -0.0000993100000000, 0.0000648900000000 ] - [ 0.0026953300000000, -0.0014494300000000, -0.0033056500000000 ] - [ 0.0009810500000000, 0.0071889100000000, 0.0037079800000000 ] - [ 0.0002217000000000, 0.0006396700000000, -0.0004577700000000 ] - [ -0.0003775700000000, 0.0003232900000000, -0.0009249800000000 ] - [ -0.0011073900000000, 0.0007260100000000, 0.0045064500000000 ] - [ 0.0001750900000000, 0.0004229900000000, 0.0005962900000000 ] - [ -0.0046251100000000, -0.0044480100000000, 0.0013791500000000 ] - [ 0.0003047400000000, 0.0001464000000000, -0.0007668000000000 ] - [ 0.0002579400000000, 0.0005221400000000, -0.0001535900000000 ] - [ 0.0009122400000000, -0.0010629100000000, -0.0004702700000000 ] - [ -0.0006072500000000, 0.0004986300000000, 0.0004285100000000 ] - [ -0.0008626500000000, -0.0003449500000000, 0.0004819000000000 ] - [ -0.0002113200000000, 0.0001423700000000, -0.0007958500000000 ] - [ 0.0002229900000000, -0.0003070200000000, 0.0017538600000000 ] - [ 0.0004037800000000, 0.0003818200000000, -0.0002148100000000 ] - [ -0.0002167500000000, 0.0000898500000000, 0.0005907400000000 ] - [ 0.0000320900000000, 0.0000831400000000, -0.0002802400000000 ] - [ -0.0002924800000000, -0.0001450700000000, 0.0002204200000000 ] - [ -0.0002123300000000, -0.0000636700000000, -0.0004021900000000 ] - [ -0.0002271700000000, -0.0001465500000000, -0.0001999300000000 ] - [ 0.0030450300000000, -0.0005437000000000, 0.0001419300000000 ] - [ 0.0006937600000000, -0.0007040100000000, -0.0027871400000000 ] - [ -0.0011646600000000, 0.0000865700000000, -0.0011123300000000 ] - [ -0.0017105800000000, 0.0001716400000000, -0.0002111000000000 ] - [ -0.0009700000000000, 0.0004555600000000, 0.0040339400000000 ] - [ 0.0005553100000000, -0.0002548300000000, 0.0008322100000000 ] - [ -0.0009515900000000, -0.0019656500000000, 0.0012959600000000 ] - [ 0.0057375400000000, 0.0043322500000000, -0.0074734300000000 ] - [ -0.0011537700000000, -0.0007199900000000, -0.0002119400000000 ] - [ -0.0009356300000000, -0.0004560600000000, 0.0002538100000000 ] - [ 0.0031734300000000, 0.0002451500000000, 0.0016631700000000 ] - [ -0.0132309400000000, -0.0011932900000000, 0.0021565300000000 ] - [ -0.0000861500000000, 0.0005735200000000, -0.0007405800000000 ] - [ -0.0002524300000000, 0.0006193000000000, 0.0008018700000000 ] - [ -0.0005465200000000, 0.0002843000000000, -0.0002107000000000 ] - [ -0.0011599500000000, 0.0006068300000000, 0.0004389200000000 ] - [ -0.0006042300000000, 0.0005006800000000, 0.0024657100000000 ] - [ -0.0002466600000000, -0.0005385200000000, 0.0003704300000000 ]- atom: 34 displacement: [ 0.0030927296700892, 0.0000000000000000, -0.0095097330765774 ] forces: - [ 0.0021897300000000, 0.0001384800000000, 0.0006529600000000 ] - [ -0.0019466200000000, -0.0000395400000000, 0.0010859300000000 ] - [ -0.0007774400000000, 0.0000316100000000, 0.0006712000000000 ] - [ 0.0005249300000000, -0.0000657100000000, -0.0011569300000000 ] - [ 0.0007310000000000, -0.0006452000000000, -0.0020410000000000 ] - [ 0.0010678000000000, 0.0005679100000000, 0.0030107700000000 ] - [ 0.0023804800000000, -0.0011138700000000, -0.0076636700000000 ] - [ -0.0009278600000000, 0.0003339300000000, 0.0015337200000000 ] - [ -0.0054121400000000, -0.0013365200000000, 0.0009257500000000 ] - [ 0.0001554100000000, 0.0003567000000000, 0.0003039100000000 ] - [ -0.0012373600000000, -0.0001536300000000, -0.0010013400000000 ] - [ 0.0020163200000000, 0.0003055600000000, 0.0008710500000000 ] - [ -0.0024663400000000, 0.0019674000000000, 0.0083279800000000 ] - [ -0.0001289600000000, -0.0000806400000000, 0.0005575600000000 ] - [ -0.0011558700000000, -0.0005353200000000, 0.0042341700000000 ] - [ -0.0003545600000000, -0.0001413500000000, -0.0003444900000000 ] - [ -0.0008752300000000, 0.0003387100000000, 0.0001668800000000 ] - [ -0.0017384600000000, -0.0060481800000000, 0.0040105000000000 ] - [ 0.0679433100000000, 0.0632188300000000, -0.0538897100000000 ] - [ 0.0002445200000000, -0.0001932700000000, 0.0078170400000000 ] - [ -0.0025393000000000, 0.0000295900000000, 0.0002316200000000 ] - [ 0.0068918500000000, -0.0021063600000000, -0.0052048100000000 ] - [ -0.0000109200000000, 0.0000588300000000, -0.0002735700000000 ] - [ -0.0007364300000000, 0.0001028000000000, 0.0029447800000000 ] - [ 0.0004888300000000, -0.0002139900000000, -0.0006765500000000 ] - [ -0.0023078400000000, -0.0006730800000000, 0.0033676200000000 ] - [ 0.0091786100000000, 0.0011579400000000, 0.0032364700000000 ] - [ -0.0003579100000000, 0.0000508900000000, -0.0004757900000000 ] - [ -0.0010592900000000, 0.0000142900000000, -0.0004228500000000 ] - [ -0.0001098800000000, -0.0000679300000000, 0.0000511900000000 ] - [ -0.0011796200000000, 0.0020365700000000, -0.0042004400000000 ] - [ -0.0006807500000000, 0.0000913500000000, -0.0002508500000000 ] - [ -0.0002816100000000, 0.0027463400000000, -0.0026317600000000 ] - [ -0.0934086900000000, -0.0573978700000000, 0.0705816800000000 ] - [ 0.0029891500000000, 0.0011107200000000, 0.0008528600000000 ] - [ 0.0003724500000000, 0.0000776700000000, -0.0007098800000000 ] - [ 0.0009298000000000, 0.0008396000000000, -0.0016233600000000 ] - [ 0.0005244500000000, -0.0002711600000000, -0.0016479600000000 ] - [ 0.0024780600000000, 0.0013846500000000, -0.0062366900000000 ] - [ -0.0014705800000000, -0.0014850300000000, -0.0027490400000000 ] - [ 0.0069652100000000, 0.0061544400000000, -0.0135767600000000 ] - [ 0.0002261900000000, -0.0005380600000000, -0.0014681900000000 ] - [ 0.0006766200000000, -0.0001798000000000, -0.0004681900000000 ] - [ 0.0005368900000000, -0.0005063700000000, -0.0007282200000000 ] - [ 0.0035713900000000, -0.0023330800000000, 0.0009484000000000 ] - [ -0.0056738200000000, -0.0030973000000000, 0.0019568200000000 ] - [ -0.0002677700000000, 0.0000972800000000, 0.0002497200000000 ] - [ 0.0002554300000000, -0.0001012900000000, -0.0003246000000000 ] - [ 0.0006426300000000, -0.0005671500000000, -0.0001883000000000 ] - [ 0.0005797000000000, -0.0000182400000000, 0.0002104100000000 ] - [ -0.0024782500000000, 0.0006041500000000, 0.0030563200000000 ] - [ -0.0020051200000000, -0.0082842100000000, -0.0027841100000000 ] - [ 0.0008008500000000, 0.0004114000000000, -0.0004487000000000 ] - [ 0.0007471200000000, -0.0004891400000000, -0.0001971400000000 ] - [ 0.0011148100000000, 0.0003895500000000, -0.0047299000000000 ] - [ -0.0004313000000000, 0.0004040600000000, -0.0003610700000000 ] - [ 0.0045502600000000, 0.0047489000000000, -0.0009957900000000 ] - [ -0.0001608300000000, 0.0001044500000000, 0.0003674100000000 ] - [ -0.0002610000000000, 0.0005934100000000, 0.0003719300000000 ] - [ -0.0009141400000000, -0.0000452300000000, 0.0002020700000000 ] - [ -0.0004153600000000, 0.0005531000000000, 0.0004752700000000 ] - [ 0.0004953900000000, 0.0001834500000000, 0.0006435500000000 ] - [ 0.0014971800000000, 0.0000037200000000, 0.0011062300000000 ] - [ 0.0001412200000000, 0.0004731500000000, -0.0028941300000000 ] - [ -0.0001448800000000, 0.0004502500000000, -0.0000244400000000 ] - [ -0.0001509100000000, 0.0000721300000000, 0.0005334800000000 ] - [ 0.0001452300000000, 0.0000349700000000, 0.0000023600000000 ] - [ 0.0001440300000000, -0.0001075500000000, 0.0001758300000000 ] - [ 0.0003826900000000, -0.0000550300000000, 0.0001268200000000 ] - [ -0.0010540000000000, -0.0000041800000000, -0.0001086000000000 ] - [ -0.0029312700000000, 0.0002940500000000, -0.0005383300000000 ] - [ -0.0006964800000000, -0.0004099300000000, 0.0030272300000000 ] - [ 0.0009080100000000, -0.0009153000000000, 0.0013525700000000 ] - [ 0.0004345600000000, -0.0000229400000000, -0.0000988100000000 ] - [ 0.0007967400000000, -0.0003391300000000, -0.0037781500000000 ] - [ 0.0007182300000000, 0.0001030300000000, -0.0005274000000000 ] - [ 0.0019757000000000, 0.0009278500000000, -0.0022286000000000 ] - [ -0.0059273400000000, -0.0044336700000000, 0.0077978900000000 ] - [ 0.0014158300000000, -0.0001098900000000, -0.0000299600000000 ] - [ -0.0000839400000000, -0.0005913500000000, 0.0006537100000000 ] - [ -0.0021774600000000, 0.0007943200000000, -0.0025771900000000 ] - [ 0.0134780100000000, 0.0009543200000000, -0.0032858000000000 ] - [ 0.0000866800000000, 0.0005433500000000, 0.0005237800000000 ] - [ -0.0000142500000000, 0.0002144900000000, -0.0005657700000000 ] - [ 0.0004013600000000, -0.0000341000000000, 0.0006110300000000 ] - [ 0.0013043200000000, -0.0003565300000000, -0.0008452700000000 ] - [ 0.0006036400000000, 0.0006157000000000, -0.0022558500000000 ] - [ 0.0002491700000000, -0.0005777800000000, -0.0005984800000000 ]- atom: 35 displacement: [ 0.0099997622494795, 0.0000000000000000, -0.0000689561736544 ] forces: - [ 0.0019399100000000, -0.0005840600000000, 0.0029304800000000 ] - [ 0.0071126900000000, 0.0025056300000000, -0.0015382300000000 ] - [ -0.0018220300000000, 0.0001097400000000, -0.0009155600000000 ] - [ -0.0020629100000000, -0.0001258100000000, -0.0003698100000000 ] - [ 0.0125419000000000, 0.0056056600000000, 0.0026490000000000 ] - [ 0.0020784500000000, 0.0004261200000000, 0.0017389200000000 ] - [ 0.0024751300000000, -0.0026733800000000, -0.0033003800000000 ] - [ 0.0019468600000000, 0.0003553900000000, 0.0083798400000000 ] - [ -0.0032737700000000, -0.0006385200000000, -0.0002517400000000 ] - [ -0.0019032100000000, 0.0000738100000000, -0.0013850200000000 ] - [ -0.0035873200000000, 0.0000343800000000, -0.0003948000000000 ] - [ -0.0030650400000000, 0.0005015200000000, -0.0009919000000000 ] - [ -0.0004974600000000, 0.0001233400000000, 0.0006301900000000 ] - [ 0.0006416900000000, 0.0000439600000000, 0.0025431200000000 ] - [ 0.0039681000000000, 0.0000211700000000, -0.0034886800000000 ] - [ 0.0018364300000000, 0.0009651900000000, -0.0014524300000000 ] - [ -0.0013042600000000, 0.0007040000000000, 0.0041772400000000 ] - [ -0.0012380500000000, 0.0007929800000000, -0.0044382800000000 ] - [ -0.0033120800000000, -0.0007121900000000, 0.0015141600000000 ] - [ -0.0009158200000000, -0.0004109800000000, -0.0024550300000000 ] - [ 0.1080492400000000, -0.0790209600000000, -0.0051351700000000 ] - [ -0.0025306800000000, 0.0027716600000000, 0.0021434100000000 ] - [ -0.0002110000000000, 0.0000366300000000, -0.0028448900000000 ] - [ -0.0017218300000000, -0.0003564000000000, -0.0006875900000000 ] - [ -0.0009965800000000, -0.0000323300000000, -0.0003819400000000 ] - [ -0.0012672000000000, -0.0004899000000000, -0.0004164200000000 ] - [ -0.0032170500000000, 0.0013117700000000, -0.0017306600000000 ] - [ -0.0023360300000000, 0.0002781700000000, 0.0005166500000000 ] - [ -0.0064751500000000, 0.0006017600000000, -0.0013106900000000 ] - [ -0.0003788500000000, 0.0001046300000000, 0.0010242500000000 ] - [ -0.0025375800000000, 0.0003947000000000, 0.0001986500000000 ] - [ -0.0020299900000000, -0.0003161100000000, -0.0016847200000000 ] - [ -0.0003802600000000, 0.0008047400000000, 0.0003963700000000 ] - [ 0.0039266400000000, -0.0003175900000000, -0.0005555100000000 ] - [ -0.1158433600000000, 0.0813583700000000, 0.0113044400000000 ] - [ 0.0003750100000000, -0.0000274600000000, -0.0014151600000000 ] - [ -0.0030853400000000, 0.0003870200000000, -0.0005297900000000 ] - [ -0.0003979300000000, 0.0000627000000000, 0.0008912400000000 ] - [ -0.0004743600000000, -0.0003229900000000, 0.0027160900000000 ] - [ -0.0005576400000000, -0.0002258700000000, -0.0001164200000000 ] - [ 0.0006573400000000, -0.0001318800000000, -0.0011853200000000 ] - [ -0.0033169100000000, -0.0000896800000000, -0.0001160300000000 ] - [ -0.0013836800000000, -0.0006502900000000, -0.0021930000000000 ] - [ -0.0034011700000000, -0.0006228700000000, -0.0152442400000000 ] - [ -0.0185084400000000, 0.0016419600000000, 0.0008632300000000 ] - [ -0.0023236600000000, 0.0013086100000000, -0.0025550000000000 ] - [ -0.0011541400000000, 0.0000772500000000, 0.0002987800000000 ] - [ -0.0005545200000000, 0.0003951500000000, -0.0012265500000000 ] - [ -0.0003838400000000, -0.0012415200000000, 0.0020615300000000 ] - [ 0.0042192800000000, 0.0015805100000000, -0.0041061500000000 ] - [ 0.0063339300000000, -0.0045332100000000, -0.0067862500000000 ] - [ 0.0038735100000000, 0.0015670200000000, 0.0035274100000000 ] - [ 0.0008446400000000, -0.0002872600000000, -0.0015182000000000 ] - [ 0.0014202700000000, -0.0079875300000000, 0.0051562700000000 ] - [ -0.0011726100000000, 0.0021099800000000, 0.0082423400000000 ] - [ -0.0013746300000000, -0.0000248300000000, -0.0014913600000000 ] - [ 0.0064250200000000, -0.0049238600000000, 0.0042368400000000 ] - [ -0.0039608000000000, -0.0013102900000000, -0.0004074800000000 ] - [ -0.0007950400000000, 0.0006030600000000, -0.0022257800000000 ] - [ 0.0005516800000000, -0.0009388700000000, -0.0037748500000000 ] - [ -0.0000243500000000, -0.0000699400000000, 0.0010415900000000 ] - [ 0.0027259000000000, 0.0009100900000000, 0.0006202700000000 ] - [ 0.0022886600000000, -0.0001164600000000, 0.0003240700000000 ] - [ 0.0009857900000000, 0.0004361800000000, 0.0001313300000000 ] - [ 0.0013668100000000, 0.0004787900000000, 0.0002646900000000 ] - [ 0.0003546400000000, -0.0001288600000000, 0.0006458000000000 ] - [ 0.0010304100000000, 0.0002175600000000, -0.0009938200000000 ] - [ 0.0010672300000000, 0.0002640300000000, 0.0012108800000000 ] - [ 0.0009252500000000, 0.0000099000000000, 0.0026746100000000 ] - [ 0.0006724000000000, -0.0002219400000000, 0.0001426800000000 ] - [ 0.0020430200000000, -0.0006713500000000, 0.0007790000000000 ] - [ 0.0008546300000000, -0.0005358400000000, 0.0000561500000000 ] - [ 0.0014933000000000, -0.0003778900000000, 0.0003881200000000 ] - [ 0.0010517500000000, 0.0003217900000000, 0.0002225300000000 ] - [ 0.0005677900000000, 0.0001724600000000, 0.0010048900000000 ] - [ 0.0018335800000000, -0.0000010100000000, 0.0006989100000000 ] - [ 0.0013133300000000, -0.0004337700000000, -0.0004419500000000 ] - [ 0.0011484200000000, -0.0000733100000000, 0.0005433600000000 ] - [ 0.0018247200000000, -0.0004676200000000, 0.0004043500000000 ] - [ 0.0007976700000000, -0.0008440100000000, 0.0001662900000000 ] - [ 0.0020835400000000, 0.0001371900000000, 0.0011367900000000 ] - [ 0.0021934000000000, -0.0008579100000000, -0.0010314500000000 ] - [ 0.0007839800000000, 0.0005690900000000, -0.0004395400000000 ] - [ 0.0010119600000000, 0.0004174900000000, 0.0007533200000000 ] - [ 0.0016125100000000, -0.0000586600000000, 0.0005005100000000 ] - [ 0.0013309000000000, 0.0003615400000000, 0.0002622000000000 ] - [ 0.0006147900000000, 0.0005221600000000, 0.0005709400000000 ] - [ 0.0005824800000000, -0.0006216600000000, 0.0008440000000000 ]- atom: 35 displacement: [ -0.0099997622494795, 0.0000000000000000, 0.0000689561736544 ] forces: - [ -0.0019627300000000, 0.0005871200000000, -0.0029424300000000 ] - [ -0.0071478600000000, -0.0025039600000000, 0.0015206700000000 ] - [ 0.0018304400000000, -0.0001100200000000, 0.0009204000000000 ] - [ 0.0020735300000000, 0.0001266000000000, 0.0003718500000000 ] - [ -0.0129795300000000, -0.0062348500000000, -0.0022099400000000 ] - [ -0.0016967700000000, 0.0002235600000000, -0.0021749000000000 ] - [ -0.0027312100000000, 0.0016436800000000, 0.0028887700000000 ] - [ -0.0023393400000000, 0.0003010800000000, -0.0079765700000000 ] - [ 0.0029127600000000, -0.0000165900000000, 0.0006619800000000 ] - [ 0.0023075500000000, 0.0005761900000000, 0.0009816800000000 ] - [ 0.0039952900000000, -0.0006874100000000, -0.0000091400000000 ] - [ 0.0026901000000000, 0.0001544200000000, 0.0014070600000000 ] - [ 0.0009223200000000, 0.0001548500000000, -0.0008481500000000 ] - [ -0.0014298800000000, -0.0003517600000000, -0.0018905400000000 ] - [ -0.0032219600000000, -0.0003290100000000, 0.0028632400000000 ] - [ -0.0022324900000000, -0.0012402800000000, 0.0016962300000000 ] - [ 0.0008933100000000, -0.0004193700000000, -0.0039621900000000 ] - [ 0.0016460300000000, -0.0010655800000000, 0.0042553700000000 ] - [ 0.0033345400000000, 0.0007714800000000, -0.0015309100000000 ] - [ 0.0009102900000000, 0.0003604200000000, 0.0024684400000000 ] - [ -0.1063146100000000, 0.0753721000000000, 0.0053302100000000 ] - [ 0.0033103000000000, -0.0024735400000000, -0.0027976000000000 ] - [ 0.0006554300000000, 0.0002489500000000, 0.0026499100000000 ] - [ 0.0009535400000000, 0.0000484500000000, 0.0013329000000000 ] - [ 0.0017804700000000, -0.0002780500000000, -0.0002518600000000 ] - [ 0.0008416700000000, 0.0002131000000000, 0.0006224200000000 ] - [ 0.0028139900000000, -0.0010410300000000, 0.0019510100000000 ] - [ 0.0027648100000000, -0.0005596000000000, -0.0007174200000000 ] - [ 0.0065104900000000, -0.0005568500000000, 0.0012930200000000 ] - [ 0.0003861100000000, -0.0001598400000000, -0.0010087900000000 ] - [ 0.0017719100000000, -0.0000867100000000, 0.0004406800000000 ] - [ 0.0028132800000000, 0.0006251200000000, 0.0010445000000000 ] - [ -0.0006246400000000, 0.0002462300000000, 0.0005069000000000 ] - [ -0.0043276900000000, 0.0001227600000000, 0.0016944700000000 ] - [ 0.1155741200000000, -0.0769827200000000, -0.0104594100000000 ] - [ -0.0000067900000000, 0.0002346300000000, 0.0002859900000000 ] - [ 0.0033916400000000, 0.0004853600000000, 0.0002891500000000 ] - [ 0.0000335200000000, 0.0001421700000000, 0.0002346900000000 ] - [ 0.0006414400000000, 0.0004491100000000, -0.0030050400000000 ] - [ 0.0004270300000000, -0.0000111000000000, 0.0005157100000000 ] - [ -0.0005030400000000, 0.0000087400000000, 0.0009254500000000 ] - [ 0.0020780000000000, -0.0001176700000000, -0.0001857500000000 ] - [ 0.0015180500000000, 0.0004112500000000, 0.0018033800000000 ] - [ 0.0033794600000000, -0.0004678900000000, 0.0153729600000000 ] - [ 0.0180985800000000, -0.0024833700000000, -0.0006102200000000 ] - [ 0.0010988300000000, -0.0011447700000000, 0.0022725200000000 ] - [ 0.0009994200000000, 0.0000424400000000, -0.0000481100000000 ] - [ 0.0018186100000000, -0.0005812500000000, 0.0015458300000000 ] - [ 0.0013707300000000, 0.0001882300000000, -0.0029694000000000 ] - [ -0.0043400100000000, -0.0016795300000000, 0.0043430500000000 ] - [ -0.0060892500000000, 0.0037145000000000, 0.0066311000000000 ] - [ -0.0049341500000000, -0.0026504200000000, -0.0026662000000000 ] - [ 0.0001579800000000, 0.0013365400000000, 0.0006166700000000 ] - [ -0.0010761800000000, 0.0077753800000000, -0.0062497200000000 ] - [ 0.0011915300000000, -0.0010001600000000, -0.0084875600000000 ] - [ 0.0010947100000000, 0.0008864800000000, 0.0017426200000000 ] - [ -0.0066357200000000, 0.0052274000000000, -0.0038842200000000 ] - [ 0.0040710600000000, 0.0015522300000000, -0.0000308200000000 ] - [ 0.0008189800000000, 0.0005156500000000, 0.0023601300000000 ] - [ -0.0005683600000000, -0.0001723600000000, 0.0036249800000000 ] - [ -0.0009899200000000, 0.0011208500000000, -0.0001483500000000 ] - [ -0.0031010400000000, -0.0011248800000000, 0.0005112000000000 ] - [ -0.0010424300000000, 0.0003083300000000, -0.0000041300000000 ] - [ -0.0006217400000000, -0.0002303300000000, -0.0012629500000000 ] - [ -0.0010829300000000, 0.0003860700000000, -0.0005206100000000 ] - [ -0.0007261100000000, 0.0003370200000000, 0.0004778600000000 ] - [ -0.0008773800000000, -0.0000932900000000, 0.0007167700000000 ] - [ -0.0012132100000000, -0.0005059700000000, -0.0008207000000000 ] - [ -0.0007737300000000, -0.0001328400000000, -0.0029457300000000 ] - [ -0.0019350800000000, 0.0000322700000000, -0.0004669500000000 ] - [ -0.0019155300000000, 0.0004350500000000, -0.0011814900000000 ] - [ -0.0008480700000000, -0.0005788600000000, 0.0001204400000000 ] - [ -0.0017912400000000, -0.0004874900000000, -0.0001378500000000 ] - [ -0.0023133100000000, -0.0001320100000000, -0.0005421100000000 ] - [ -0.0007279200000000, -0.0000497400000000, -0.0007365400000000 ] - [ -0.0005863800000000, -0.0001900100000000, -0.0003827800000000 ] - [ -0.0003116200000000, -0.0006181800000000, -0.0004575800000000 ] - [ -0.0013125000000000, -0.0000499400000000, -0.0002742400000000 ] - [ -0.0015416000000000, -0.0003969000000000, -0.0006561800000000 ] - [ -0.0018093300000000, -0.0002051700000000, 0.0007340200000000 ] - [ -0.0010875500000000, 0.0009114900000000, -0.0020536700000000 ] - [ -0.0018389800000000, 0.0006542000000000, -0.0000899800000000 ] - [ -0.0007997700000000, 0.0005452900000000, 0.0002578500000000 ] - [ -0.0013104200000000, 0.0004474500000000, -0.0005056200000000 ] - [ -0.0017597400000000, 0.0003002200000000, -0.0001086900000000 ] - [ -0.0011972900000000, -0.0001223300000000, -0.0006562800000000 ] - [ -0.0006061400000000, 0.0005931600000000, -0.0003938900000000 ] - [ -0.0005987200000000, -0.0004939900000000, -0.0010208600000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000001700000000, 0.0002063800000000, -0.0005394800000000 ] - [ -0.0013308500000000, 0.0007917300000000, -0.0023023500000000 ] - [ 0.0001528500000000, -0.0000068200000000, 0.0001835400000000 ] - [ 0.0002631700000000, 0.0000157100000000, -0.0000309900000000 ] - [ -0.0010626400000000, -0.0047959600000000, 0.0012241800000000 ] - [ 0.0003152000000000, 0.0005033800000000, -0.0008043200000000 ] - [ 0.0030273000000000, 0.0109583600000000, 0.0014752100000000 ] - [ 0.0007117800000000, -0.0001697600000000, -0.0063792000000000 ] - [ 0.0001616900000000, -0.0003021500000000, 0.0003317500000000 ] - [ 0.0002369700000000, 0.0003584200000000, -0.0001086400000000 ] - [ 0.0007780500000000, -0.0004069300000000, -0.0002182700000000 ] - [ 0.0001230200000000, 0.0003346900000000, 0.0002800300000000 ] - [ 0.0004031800000000, 0.0001723700000000, -0.0002457800000000 ] - [ 0.0004197600000000, -0.0003246800000000, -0.0017704200000000 ] - [ 0.0006332500000000, -0.0007457900000000, -0.0020927400000000 ] - [ -0.0001873000000000, 0.0014533600000000, 0.0001827700000000 ] - [ 0.0007436500000000, 0.0005574800000000, 0.0004542500000000 ] - [ 0.0007736900000000, -0.0014946400000000, 0.0005675100000000 ] - [ -0.0000728300000000, -0.0004801400000000, 0.0003541600000000 ] - [ 0.0001164700000000, 0.0000378200000000, 0.0005159100000000 ] - [ -0.0796277300000000, 0.0992366800000000, 0.0081765100000000 ] - [ 0.0021726000000000, -0.0010776300000000, -0.0006414900000000 ] - [ -0.0006464100000000, -0.0002239000000000, 0.0000236700000000 ] - [ -0.0002491800000000, -0.0001365100000000, 0.0004591400000000 ] - [ 0.0005081300000000, -0.0001353400000000, -0.0005003200000000 ] - [ -0.0000367000000000, -0.0000783300000000, 0.0002333500000000 ] - [ -0.0001380100000000, 0.0000195600000000, -0.0000697800000000 ] - [ 0.0012696400000000, -0.0000413100000000, -0.0003790500000000 ] - [ -0.0017126100000000, -0.0003285900000000, -0.0008317900000000 ] - [ -0.0000223700000000, 0.0000196000000000, -0.0008686100000000 ] - [ -0.0001491700000000, 0.0001381400000000, 0.0002798800000000 ] - [ 0.0008020900000000, 0.0002302300000000, 0.0001573600000000 ] - [ -0.0005935500000000, 0.0005174000000000, 0.0004808900000000 ] - [ 0.0012343900000000, -0.0007693600000000, -0.0000552100000000 ] - [ 0.0775707800000000, -0.1497549800000000, -0.0106979400000000 ] - [ -0.0002197900000000, 0.0004676800000000, -0.0002158100000000 ] - [ 0.0006728600000000, -0.0005414400000000, 0.0004104200000000 ] - [ -0.0001232900000000, -0.0000314400000000, 0.0005598400000000 ] - [ -0.0002781900000000, 0.0001761900000000, -0.0006670800000000 ] - [ -0.0002187200000000, -0.0001401200000000, 0.0003531300000000 ] - [ -0.0001922800000000, -0.0000196000000000, -0.0001377400000000 ] - [ -0.0006353000000000, 0.0022962200000000, -0.0012966800000000 ] - [ 0.0002396800000000, 0.0010154500000000, 0.0002979700000000 ] - [ -0.0011537200000000, -0.0005760500000000, 0.0142396000000000 ] - [ 0.0010409900000000, 0.0309849300000000, -0.0033284600000000 ] - [ -0.0018862900000000, 0.0019977600000000, -0.0012982200000000 ] - [ 0.0000482700000000, -0.0000683800000000, 0.0003409800000000 ] - [ 0.0001507500000000, -0.0010141700000000, 0.0010753600000000 ] - [ 0.0028496200000000, -0.0018437600000000, 0.0008062000000000 ] - [ 0.0030793000000000, 0.0007717900000000, -0.0016652900000000 ] - [ -0.0043923700000000, -0.0020534300000000, 0.0008550000000000 ] - [ 0.0003778800000000, 0.0013608400000000, 0.0011987200000000 ] - [ -0.0003371100000000, -0.0003648500000000, -0.0001511100000000 ] - [ 0.0021339300000000, 0.0060405400000000, -0.0032808600000000 ] - [ 0.0012981400000000, 0.0004760100000000, 0.0028738000000000 ] - [ -0.0005420800000000, 0.0012011600000000, 0.0010970500000000 ] - [ -0.0046206500000000, 0.0003570300000000, -0.0013907200000000 ] - [ 0.0006782700000000, 0.0050050800000000, -0.0027776500000000 ] - [ -0.0007536900000000, 0.0002075800000000, 0.0057578500000000 ] - [ -0.0003445200000000, -0.0002687100000000, 0.0007667900000000 ] - [ -0.0002820900000000, 0.0005148600000000, 0.0006517000000000 ] - [ -0.0006012000000000, -0.0001858800000000, 0.0005048400000000 ] - [ 0.0004246900000000, 0.0001193500000000, 0.0001432200000000 ] - [ 0.0000864800000000, 0.0000417100000000, -0.0006754900000000 ] - [ 0.0000170100000000, 0.0004229400000000, -0.0001029000000000 ] - [ -0.0002459600000000, 0.0001276800000000, 0.0007359900000000 ] - [ -0.0002000300000000, -0.0000518300000000, 0.0003596000000000 ] - [ 0.0000679000000000, -0.0001469000000000, 0.0001761000000000 ] - [ 0.0000934900000000, -0.0000011300000000, -0.0008703600000000 ] - [ -0.0007634600000000, -0.0000859900000000, -0.0001278200000000 ] - [ -0.0000987200000000, -0.0000217100000000, -0.0002389700000000 ] - [ -0.0001158100000000, -0.0005573700000000, 0.0001755000000000 ] - [ -0.0003454900000000, -0.0004403800000000, 0.0001010800000000 ] - [ -0.0008658900000000, 0.0000461900000000, -0.0002599800000000 ] - [ -0.0001472500000000, 0.0000324100000000, -0.0000235000000000 ] - [ 0.0005422900000000, -0.0000918900000000, 0.0000957400000000 ] - [ 0.0003888400000000, -0.0005303100000000, -0.0005087200000000 ] - [ -0.0001657400000000, -0.0000236100000000, 0.0001336700000000 ] - [ -0.0000740900000000, -0.0004096900000000, -0.0002465600000000 ] - [ -0.0006370500000000, -0.0006476100000000, 0.0005004400000000 ] - [ 0.0002398900000000, 0.0009956800000000, -0.0006526700000000 ] - [ 0.0001973000000000, -0.0000163400000000, -0.0006668500000000 ] - [ -0.0000916000000000, 0.0005616000000000, 0.0000906100000000 ] - [ -0.0002403000000000, 0.0004294900000000, 0.0000511100000000 ] - [ -0.0004560300000000, 0.0001074800000000, 0.0001255800000000 ] - [ -0.0000897500000000, 0.0000745000000000, -0.0003021300000000 ] - [ -0.0000652800000000, 0.0005611100000000, -0.0000197900000000 ] - [ -0.0000323400000000, -0.0005391400000000, -0.0004162900000000 ]- atom: 35 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000028200000000, -0.0002099500000000, 0.0005403500000000 ] - [ 0.0013119500000000, -0.0006629500000000, 0.0021301900000000 ] - [ -0.0001501200000000, 0.0000067600000000, -0.0001821800000000 ] - [ -0.0002638500000000, -0.0000157200000000, 0.0000328700000000 ] - [ 0.0006428400000000, 0.0043998300000000, -0.0006131000000000 ] - [ 0.0000604900000000, 0.0001531900000000, 0.0003862400000000 ] - [ -0.0029692900000000, -0.0117224900000000, -0.0018981400000000 ] - [ -0.0010746700000000, 0.0008172300000000, 0.0067621400000000 ] - [ -0.0005230400000000, -0.0003503600000000, 0.0000734600000000 ] - [ 0.0001346000000000, 0.0003001400000000, -0.0003007100000000 ] - [ -0.0004008300000000, -0.0002488100000000, -0.0001940400000000 ] - [ -0.0004882900000000, 0.0003205800000000, 0.0001281400000000 ] - [ 0.0000363600000000, 0.0000989300000000, 0.0000428600000000 ] - [ -0.0011793300000000, 0.0000155100000000, 0.0024011600000000 ] - [ 0.0001435100000000, 0.0004382500000000, 0.0014206400000000 ] - [ -0.0002502300000000, -0.0017291800000000, 0.0000365800000000 ] - [ -0.0011740100000000, -0.0002866200000000, -0.0002656200000000 ] - [ -0.0003412100000000, 0.0012144400000000, -0.0007760600000000 ] - [ 0.0000731400000000, 0.0005477100000000, -0.0003512800000000 ] - [ -0.0001146000000000, -0.0001068200000000, -0.0005152000000000 ] - [ 0.0834535600000000, -0.1034548000000000, -0.0081673600000000 ] - [ -0.0013895000000000, 0.0013919400000000, -0.0000090600000000 ] - [ 0.0010826900000000, 0.0004938900000000, -0.0002185100000000 ] - [ -0.0005160600000000, -0.0001706800000000, 0.0001894600000000 ] - [ 0.0002572500000000, -0.0001713000000000, -0.0001511200000000 ] - [ -0.0003991200000000, -0.0001922500000000, -0.0000307200000000 ] - [ -0.0003035700000000, 0.0002519400000000, 0.0002697300000000 ] - [ -0.0008302100000000, -0.0002293800000000, 0.0001734600000000 ] - [ 0.0017228700000000, 0.0003980100000000, 0.0008173800000000 ] - [ 0.0000170600000000, -0.0000874900000000, 0.0008634800000000 ] - [ -0.0006156300000000, 0.0001686200000000, 0.0003691300000000 ] - [ -0.0000341100000000, 0.0000773300000000, -0.0008054000000000 ] - [ -0.0004231700000000, 0.0005650700000000, 0.0004082500000000 ] - [ -0.0016319500000000, 0.0005695800000000, 0.0011878600000000 ] - [ -0.0806576300000000, 0.1545347100000000, 0.0117368200000000 ] - [ 0.0006169700000000, -0.0002688000000000, -0.0009172200000000 ] - [ -0.0004001800000000, 0.0013817400000000, -0.0006539500000000 ] - [ -0.0002706300000000, 0.0002245100000000, 0.0005751100000000 ] - [ 0.0004084100000000, -0.0000575000000000, 0.0004041600000000 ] - [ 0.0000618500000000, -0.0001157500000000, 0.0000476000000000 ] - [ 0.0003212500000000, -0.0000986900000000, -0.0001255800000000 ] - [ -0.0006403300000000, -0.0024525800000000, 0.0009769900000000 ] - [ -0.0000828900000000, -0.0012668700000000, -0.0006885500000000 ] - [ 0.0011726100000000, -0.0005237100000000, -0.0140723600000000 ] - [ -0.0012394900000000, -0.0322674400000000, 0.0035508100000000 ] - [ 0.0005897100000000, -0.0018085500000000, 0.0009719100000000 ] - [ -0.0001764000000000, 0.0001869500000000, -0.0000782900000000 ] - [ 0.0011079400000000, 0.0008329800000000, -0.0007541300000000 ] - [ -0.0018177200000000, 0.0007415500000000, -0.0017104800000000 ] - [ -0.0032130900000000, -0.0009052800000000, 0.0019308700000000 ] - [ 0.0046706900000000, 0.0011521900000000, -0.0011130200000000 ] - [ -0.0013796800000000, -0.0024316800000000, -0.0003009200000000 ] - [ 0.0013545400000000, 0.0014472500000000, -0.0007336800000000 ] - [ -0.0017146000000000, -0.0061551500000000, 0.0021311800000000 ] - [ -0.0012900600000000, 0.0006554900000000, -0.0030387300000000 ] - [ 0.0002560800000000, -0.0003434300000000, -0.0008456400000000 ] - [ 0.0044445000000000, -0.0001193800000000, 0.0017778700000000 ] - [ -0.0005156200000000, -0.0046955800000000, 0.0023702600000000 ] - [ 0.0007419100000000, 0.0009035800000000, -0.0054866000000000 ] - [ 0.0003429900000000, -0.0008489500000000, -0.0009656800000000 ] - [ -0.0007350900000000, 0.0005710000000000, 0.0002344300000000 ] - [ 0.0002040500000000, -0.0000143600000000, 0.0006288400000000 ] - [ 0.0008409700000000, 0.0000540900000000, 0.0001727700000000 ] - [ 0.0003086600000000, 0.0001537800000000, -0.0004598300000000 ] - [ 0.0002618500000000, 0.0004299400000000, -0.0001424900000000 ] - [ -0.0001461700000000, 0.0000659000000000, 0.0003979100000000 ] - [ 0.0003323600000000, 0.0001694600000000, -0.0006189200000000 ] - [ -0.0002231200000000, -0.0001097800000000, 0.0002212000000000 ] - [ 0.0000389100000000, -0.0001176400000000, 0.0006031800000000 ] - [ -0.0005034000000000, -0.0000874300000000, -0.0001879100000000 ] - [ 0.0002515900000000, -0.0002345300000000, -0.0001602100000000 ] - [ 0.0001150000000000, -0.0005599600000000, 0.0000235400000000 ] - [ 0.0000640700000000, -0.0004137400000000, 0.0001434700000000 ] - [ -0.0004027200000000, 0.0001262200000000, -0.0000566400000000 ] - [ 0.0000159900000000, 0.0000858600000000, 0.0002859200000000 ] - [ 0.0007242800000000, -0.0000811400000000, 0.0002196600000000 ] - [ 0.0006264900000000, -0.0005528700000000, -0.0003807600000000 ] - [ 0.0000334400000000, -0.0000947500000000, 0.0001280400000000 ] - [ 0.0003528700000000, -0.0004440500000000, 0.0000005500000000 ] - [ -0.0003792900000000, -0.0004352900000000, 0.0003907400000000 ] - [ 0.0007759200000000, 0.0000913600000000, -0.0002357200000000 ] - [ 0.0001947700000000, -0.0001784700000000, -0.0004675200000000 ] - [ 0.0000904100000000, 0.0005554900000000, -0.0002860800000000 ] - [ -0.0000403800000000, 0.0004235500000000, 0.0001929000000000 ] - [ 0.0003029700000000, 0.0001473800000000, 0.0002747000000000 ] - [ 0.0002415400000000, 0.0001801200000000, -0.0000986500000000 ] - [ 0.0000648300000000, 0.0005558300000000, 0.0002191900000000 ] - [ 0.0000317200000000, -0.0005777200000000, 0.0002140500000000 ]- atom: 35 displacement: [ -0.0030927296700892, 0.0000000000000000, 0.0095097330765774 ] forces: - [ 0.0011955200000000, 0.0003300100000000, -0.0026181600000000 ] - [ -0.0019322000000000, -0.0042286300000000, 0.0072267800000000 ] - [ -0.0000862900000000, 0.0000074300000000, 0.0001775700000000 ] - [ 0.0003884900000000, 0.0000237400000000, -0.0000419200000000 ] - [ -0.0035663300000000, -0.0022522900000000, 0.0078565300000000 ] - [ 0.0008690300000000, 0.0002294500000000, -0.0039772900000000 ] - [ -0.0020941900000000, 0.0010132500000000, 0.0094315600000000 ] - [ 0.0019730000000000, 0.0005651700000000, -0.0074435700000000 ] - [ 0.0003298100000000, -0.0002427900000000, 0.0002478500000000 ] - [ -0.0002557100000000, 0.0003681200000000, -0.0004922800000000 ] - [ 0.0011752200000000, -0.0003517800000000, 0.0001018900000000 ] - [ -0.0002622900000000, 0.0003391200000000, 0.0002746500000000 ] - [ 0.0004966200000000, 0.0001460000000000, -0.0014011200000000 ] - [ 0.0010728100000000, -0.0003569700000000, -0.0040302000000000 ] - [ -0.0011826700000000, 0.0005286100000000, -0.0024982900000000 ] - [ -0.0038095700000000, -0.0006873200000000, -0.0037928100000000 ] - [ 0.0021116900000000, -0.0009673300000000, -0.0010386000000000 ] - [ -0.0008708100000000, 0.0000310500000000, 0.0016066200000000 ] - [ 0.0011930000000000, 0.0002339500000000, 0.0001344200000000 ] - [ -0.0008166000000000, 0.0000602300000000, -0.0005665100000000 ] - [ -0.0319707400000000, 0.0239439300000000, 0.0280572200000000 ] - [ 0.0036363700000000, -0.0019033800000000, -0.0006724600000000 ] - [ -0.0022312600000000, -0.0007977900000000, -0.0002761800000000 ] - [ -0.0005789800000000, -0.0002121100000000, 0.0002737000000000 ] - [ 0.0007083400000000, -0.0001049900000000, -0.0010084500000000 ] - [ 0.0001004100000000, -0.0001283800000000, -0.0003495800000000 ] - [ -0.0001763700000000, 0.0000058500000000, 0.0007923400000000 ] - [ 0.0021405100000000, -0.0004989400000000, -0.0001628200000000 ] - [ 0.0006225100000000, 0.0000550900000000, 0.0045818900000000 ] - [ 0.0002333600000000, 0.0002823000000000, -0.0032659100000000 ] - [ 0.0000464800000000, 0.0000594800000000, 0.0004432600000000 ] - [ 0.0005140800000000, 0.0002983700000000, 0.0005741500000000 ] - [ -0.0005051500000000, 0.0003353800000000, 0.0010414600000000 ] - [ -0.0011134900000000, -0.0004515800000000, 0.0002947800000000 ] - [ 0.0463413600000000, -0.0351735200000000, -0.0540679800000000 ] - [ -0.0009428900000000, -0.0000918500000000, 0.0006913100000000 ] - [ 0.0007187400000000, 0.0003604200000000, 0.0018115900000000 ] - [ 0.0002295900000000, -0.0003571700000000, 0.0010271700000000 ] - [ 0.0016643700000000, 0.0002869600000000, -0.0006134400000000 ] - [ -0.0002426700000000, -0.0000949200000000, 0.0014030900000000 ] - [ -0.0006902000000000, 0.0000745700000000, 0.0005680900000000 ] - [ 0.0002660500000000, -0.0011695700000000, 0.0029289400000000 ] - [ -0.0017636900000000, 0.0007649000000000, 0.0015167800000000 ] - [ -0.0099025800000000, 0.0083839900000000, 0.0047800100000000 ] - [ 0.0059851100000000, 0.0029447400000000, -0.0072780900000000 ] - [ -0.0023974000000000, 0.0007955700000000, -0.0006200200000000 ] - [ 0.0000258400000000, 0.0004353000000000, 0.0029606500000000 ] - [ -0.0003179700000000, -0.0011115500000000, 0.0019223400000000 ] - [ 0.0042288500000000, 0.0000552100000000, 0.0018631600000000 ] - [ -0.0045223200000000, -0.0012592300000000, -0.0001557000000000 ] - [ -0.0092305700000000, 0.0018005900000000, 0.0030385100000000 ] - [ -0.0014553500000000, -0.0017917200000000, -0.0008892800000000 ] - [ -0.0006304100000000, 0.0010443600000000, 0.0001012100000000 ] - [ 0.0022105700000000, 0.0031739300000000, -0.0036416100000000 ] - [ 0.0031931500000000, 0.0016182600000000, 0.0004263800000000 ] - [ -0.0010332800000000, 0.0011870000000000, 0.0019654100000000 ] - [ 0.0006229100000000, 0.0010033000000000, -0.0023764900000000 ] - [ 0.0048652200000000, 0.0003708700000000, 0.0044571800000000 ] - [ -0.0008325900000000, 0.0000916800000000, 0.0065889700000000 ] - [ -0.0010336500000000, -0.0001286900000000, 0.0029525100000000 ] - [ 0.0003541500000000, 0.0009039300000000, 0.0014629200000000 ] - [ -0.0006032100000000, -0.0002375300000000, -0.0002675900000000 ] - [ 0.0002601200000000, 0.0001465200000000, 0.0001135000000000 ] - [ 0.0005323400000000, 0.0002286100000000, -0.0005993500000000 ] - [ 0.0000468300000000, 0.0003589000000000, 0.0000335400000000 ] - [ -0.0003270400000000, 0.0001836200000000, 0.0012010100000000 ] - [ -0.0003414300000000, -0.0001308100000000, 0.0010748600000000 ] - [ 0.0007014000000000, 0.0000260300000000, 0.0004005300000000 ] - [ 0.0004262400000000, -0.0001597700000000, -0.0018430200000000 ] - [ -0.0007353200000000, -0.0000232600000000, 0.0000094400000000 ] - [ -0.0000797200000000, -0.0000324000000000, -0.0003574100000000 ] - [ -0.0000894000000000, -0.0005694100000000, 0.0000200300000000 ] - [ -0.0004774200000000, -0.0004259200000000, 0.0000615100000000 ] - [ -0.0007849000000000, 0.0001167900000000, -0.0003671400000000 ] - [ -0.0001085500000000, 0.0001075200000000, 0.0006202900000000 ] - [ 0.0007621600000000, -0.0000629600000000, 0.0001503000000000 ] - [ 0.0003367700000000, -0.0005934600000000, -0.0002915500000000 ] - [ -0.0002627300000000, -0.0000094700000000, -0.0004263700000000 ] - [ -0.0000357700000000, -0.0005001400000000, -0.0003667500000000 ] - [ -0.0013074100000000, -0.0001667900000000, 0.0000651300000000 ] - [ 0.0004962400000000, 0.0003718700000000, -0.0008491800000000 ] - [ -0.0004387800000000, 0.0001598300000000, -0.0004491700000000 ] - [ -0.0002695700000000, 0.0005820200000000, 0.0003450900000000 ] - [ -0.0000323400000000, 0.0004358400000000, 0.0001179600000000 ] - [ -0.0008108200000000, 0.0002488000000000, -0.0000283800000000 ] - [ -0.0000657200000000, 0.0001265400000000, -0.0001603700000000 ] - [ -0.0000214400000000, 0.0005522200000000, 0.0000986400000000 ] - [ 0.0001645200000000, -0.0005227700000000, -0.0006097100000000 ]- atom: 35 displacement: [ 0.0030927296700892, 0.0000000000000000, -0.0095097330765774 ] forces: - [ -0.0011881600000000, -0.0003271700000000, 0.0026073900000000 ] - [ 0.0018698600000000, 0.0045021400000000, -0.0075625900000000 ] - [ 0.0000846400000000, -0.0000071500000000, -0.0001722400000000 ] - [ -0.0003885300000000, -0.0000209700000000, 0.0000429300000000 ] - [ 0.0031142100000000, 0.0019059000000000, -0.0071013400000000 ] - [ -0.0004430000000000, 0.0004096000000000, 0.0035636500000000 ] - [ 0.0024549100000000, -0.0016215700000000, -0.0098433400000000 ] - [ -0.0023891800000000, 0.0000634100000000, 0.0078327700000000 ] - [ -0.0007306100000000, -0.0003932300000000, 0.0001507400000000 ] - [ 0.0006699000000000, 0.0002714500000000, 0.0000834000000000 ] - [ -0.0007516200000000, -0.0002854700000000, -0.0005095300000000 ] - [ -0.0001515900000000, 0.0003025400000000, 0.0001221500000000 ] - [ -0.0000655400000000, 0.0001453000000000, 0.0012088000000000 ] - [ -0.0018649300000000, 0.0000562400000000, 0.0046436300000000 ] - [ 0.0019837800000000, -0.0008368600000000, 0.0018511500000000 ] - [ 0.0033526100000000, 0.0003922300000000, 0.0039672800000000 ] - [ -0.0025369000000000, 0.0012653600000000, 0.0012115000000000 ] - [ 0.0012986800000000, -0.0003218600000000, -0.0018060600000000 ] - [ -0.0011939300000000, -0.0001800300000000, -0.0001227300000000 ] - [ 0.0008228200000000, -0.0001207900000000, 0.0005621100000000 ] - [ 0.0312467600000000, -0.0239457100000000, -0.0271944500000000 ] - [ -0.0028424800000000, 0.0021912100000000, 0.0000427600000000 ] - [ 0.0026398500000000, 0.0010771600000000, 0.0000929100000000 ] - [ -0.0002161300000000, -0.0000894500000000, 0.0003604400000000 ] - [ 0.0000830700000000, -0.0001955300000000, 0.0003685400000000 ] - [ -0.0005221100000000, -0.0001619300000000, 0.0005391800000000 ] - [ -0.0002559200000000, 0.0002843600000000, -0.0006034000000000 ] - [ -0.0017094900000000, 0.0002070500000000, -0.0000367100000000 ] - [ -0.0005875500000000, -0.0000030400000000, -0.0045870800000000 ] - [ -0.0002374700000000, -0.0003410800000000, 0.0032505200000000 ] - [ -0.0008395000000000, 0.0002412800000000, 0.0001956900000000 ] - [ 0.0002865500000000, 0.0000050800000000, -0.0012051100000000 ] - [ -0.0005099600000000, 0.0006871300000000, -0.0001262500000000 ] - [ 0.0007859800000000, 0.0002629300000000, 0.0008096700000000 ] - [ -0.0451786600000000, 0.0350714700000000, 0.0541976000000000 ] - [ 0.0012878500000000, 0.0002738100000000, -0.0017994400000000 ] - [ -0.0004187200000000, 0.0005022700000000, -0.0020555000000000 ] - [ -0.0005849100000000, 0.0005456400000000, 0.0000882500000000 ] - [ -0.0015072100000000, -0.0001672500000000, 0.0003460500000000 ] - [ 0.0001129200000000, -0.0001406800000000, -0.0009988200000000 ] - [ 0.0008498200000000, -0.0001949600000000, -0.0008443800000000 ] - [ -0.0015057100000000, 0.0009869400000000, -0.0032626400000000 ] - [ 0.0018989900000000, -0.0010006100000000, -0.0019139600000000 ] - [ 0.0100810000000000, -0.0097124700000000, -0.0046521300000000 ] - [ -0.0062720700000000, -0.0036842700000000, 0.0075061200000000 ] - [ 0.0011480000000000, -0.0005870800000000, 0.0002820000000000 ] - [ -0.0001868000000000, -0.0003131700000000, -0.0026770900000000 ] - [ 0.0015528400000000, 0.0009146500000000, -0.0015954700000000 ] - [ -0.0031791600000000, -0.0010626900000000, -0.0027624700000000 ] - [ 0.0043749000000000, 0.0011541500000000, 0.0004466200000000 ] - [ 0.0094116500000000, -0.0026542500000000, -0.0032551500000000 ] - [ 0.0004521400000000, 0.0007753000000000, 0.0018147000000000 ] - [ 0.0016422400000000, -0.0000275300000000, -0.0010144900000000 ] - [ -0.0018634300000000, -0.0032930000000000, 0.0024819100000000 ] - [ -0.0032088500000000, -0.0005037300000000, -0.0005642900000000 ] - [ 0.0007275100000000, -0.0003160100000000, -0.0017089600000000 ] - [ -0.0007391600000000, -0.0007789300000000, 0.0027827700000000 ] - [ -0.0046996900000000, -0.0001380700000000, -0.0048072800000000 ] - [ 0.0008333100000000, 0.0010260200000000, -0.0063970300000000 ] - [ 0.0010206300000000, -0.0009851800000000, -0.0030966900000000 ] - [ -0.0013598500000000, 0.0001346600000000, -0.0005478000000000 ] - [ 0.0002391400000000, 0.0000471400000000, 0.0013854800000000 ] - [ 0.0009751900000000, 0.0000489000000000, 0.0002078300000000 ] - [ -0.0001917800000000, -0.0000508600000000, -0.0005132400000000 ] - [ 0.0002600900000000, 0.0005128000000000, -0.0002843500000000 ] - [ -0.0000226100000000, -0.0000005300000000, -0.0000833400000000 ] - [ 0.0005087600000000, 0.0002504300000000, -0.0013423500000000 ] - [ -0.0008227400000000, -0.0002611700000000, 0.0000028200000000 ] - [ -0.0002630500000000, 0.0000400000000000, 0.0015527400000000 ] - [ -0.0005045100000000, -0.0001693700000000, -0.0003323400000000 ] - [ 0.0002095500000000, -0.0002032800000000, -0.0000458600000000 ] - [ 0.0000959400000000, -0.0005507000000000, 0.0001353800000000 ] - [ 0.0001746700000000, -0.0004404900000000, 0.0001858400000000 ] - [ -0.0004608100000000, 0.0000756500000000, 0.0000433400000000 ] - [ -0.0000589900000000, 0.0000139400000000, -0.0003446900000000 ] - [ 0.0004763300000000, -0.0001304800000000, 0.0001714400000000 ] - [ 0.0006724000000000, -0.0004307700000000, -0.0006263500000000 ] - [ 0.0001006000000000, -0.0001109000000000, 0.0006942700000000 ] - [ 0.0003368900000000, -0.0003692600000000, 0.0001149400000000 ] - [ 0.0002900000000000, -0.0008557800000000, 0.0008544900000000 ] - [ 0.0005156600000000, 0.0006517200000000, -0.0000674700000000 ] - [ 0.0007892500000000, -0.0003435800000000, -0.0006685600000000 ] - [ 0.0002615200000000, 0.0005381700000000, -0.0005017700000000 ] - [ -0.0002709900000000, 0.0004295800000000, 0.0001314500000000 ] - [ 0.0006789100000000, -0.0000143800000000, 0.0004324000000000 ] - [ 0.0001975800000000, 0.0001096000000000, -0.0002388200000000 ] - [ 0.0000258600000000, 0.0005670100000000, 0.0000622000000000 ] - [ -0.0001714600000000, -0.0005969700000000, 0.0004457100000000 ]- atom: 37 displacement: [ 0.0099997622494795, 0.0000000000000000, -0.0000689561736544 ] forces: - [ 0.0021861900000000, 0.0001310300000000, 0.0029126700000000 ] - [ 0.0067546700000000, -0.0019827800000000, -0.0014013300000000 ] - [ -0.0018360200000000, 0.0001003000000000, -0.0008859800000000 ] - [ -0.0019983700000000, -0.0001223900000000, -0.0004055300000000 ] - [ 0.0017088500000000, -0.0001515700000000, 0.0022042600000000 ] - [ 0.0140429700000000, -0.0039022100000000, 0.0033251000000000 ] - [ 0.0021308600000000, 0.0001428600000000, 0.0085752100000000 ] - [ 0.0069739000000000, 0.0032602500000000, -0.0000584400000000 ] - [ -0.0021715900000000, -0.0005951400000000, -0.0009257100000000 ] - [ -0.0029668000000000, -0.0000031300000000, -0.0006203400000000 ] - [ -0.0024634000000000, -0.0001304000000000, -0.0013160400000000 ] - [ -0.0039153400000000, 0.0006907200000000, 0.0000408900000000 ] - [ 0.0007611000000000, 0.0004152000000000, -0.0022076500000000 ] - [ -0.0032900500000000, -0.0032818400000000, 0.0029692100000000 ] - [ 0.1275508800000000, 0.0786401300000000, 0.0007621400000000 ] - [ -0.0009096000000000, -0.0001956100000000, 0.0009566400000000 ] - [ -0.0035449900000000, 0.0008038500000000, -0.0042713300000000 ] - [ -0.0015173200000000, -0.0006001200000000, 0.0035330400000000 ] - [ -0.0004147300000000, 0.0002277800000000, 0.0010124400000000 ] - [ -0.0041031500000000, 0.0009695700000000, -0.0008673500000000 ] - [ 0.0034709300000000, -0.0001460800000000, -0.0033576800000000 ] - [ 0.0013980900000000, 0.0003501400000000, 0.0016764800000000 ] - [ -0.0008847500000000, -0.0002017900000000, -0.0005176000000000 ] - [ -0.0027565800000000, -0.0005295500000000, -0.0009633300000000 ] - [ -0.0017540000000000, 0.0001325400000000, -0.0005924400000000 ] - [ -0.0000725300000000, -0.0000531400000000, -0.0026547900000000 ] - [ -0.0027178900000000, 0.0006152200000000, 0.0006519500000000 ] - [ -0.0024701700000000, 0.0008004200000000, -0.0021609700000000 ] - [ -0.0009756300000000, -0.0003444900000000, -0.0021819100000000 ] - [ -0.0037140900000000, -0.0014528600000000, 0.0014568100000000 ] - [ -0.0016866200000000, 0.0002740000000000, 0.0002213200000000 ] - [ -0.0009298800000000, -0.0000401200000000, -0.0012077000000000 ] - [ -0.0022035200000000, 0.0013047600000000, 0.0014713200000000 ] - [ 0.0000513200000000, -0.0003042900000000, -0.0002047600000000 ] - [ -0.0026169200000000, 0.0006340100000000, -0.0003038500000000 ] - [ 0.0068081600000000, 0.0008330700000000, -0.0023061000000000 ] - [ -0.1426253700000000, -0.0758334700000000, 0.0041563200000000 ] - [ 0.0047799700000000, -0.0035351800000000, 0.0048928700000000 ] - [ 0.0022957900000000, 0.0006071100000000, -0.0026301300000000 ] - [ -0.0038846600000000, -0.0007255800000000, 0.0018621900000000 ] - [ -0.0007661200000000, 0.0000265000000000, 0.0001068500000000 ] - [ -0.0188704400000000, 0.0010786500000000, 0.0003723600000000 ] - [ 0.0028641100000000, -0.0014547900000000, 0.0030537200000000 ] - [ -0.0012913000000000, -0.0024706100000000, 0.0095227300000000 ] - [ -0.0030698500000000, -0.0003036600000000, 0.0001013900000000 ] - [ -0.0018688100000000, 0.0004987500000000, -0.0015067800000000 ] - [ 0.0005857600000000, -0.0000563200000000, -0.0010373200000000 ] - [ 0.0068587700000000, 0.0044651600000000, -0.0076936000000000 ] - [ 0.0006097100000000, -0.0001868200000000, -0.0005427700000000 ] - [ -0.0003551800000000, -0.0003494000000000, 0.0028005300000000 ] - [ -0.0010546200000000, -0.0010270100000000, -0.0017829400000000 ] - [ 0.0003996300000000, -0.0008136600000000, -0.0007245400000000 ] - [ 0.0036520600000000, 0.0010273700000000, 0.0012705600000000 ] - [ 0.0000033400000000, -0.0001495800000000, -0.0003087300000000 ] - [ 0.0004193100000000, 0.0035849200000000, -0.0160594300000000 ] - [ -0.0020078000000000, -0.0008349000000000, -0.0027288100000000 ] - [ -0.0012372400000000, -0.0003046100000000, -0.0015555400000000 ] - [ -0.0004741900000000, 0.0000283400000000, -0.0005498600000000 ] - [ 0.0003842800000000, 0.0011033900000000, -0.0035813100000000 ] - [ -0.0008698600000000, -0.0005600500000000, -0.0018923700000000 ] - [ 0.0003161600000000, 0.0006491200000000, 0.0004149500000000 ] - [ 0.0006391000000000, 0.0002327400000000, 0.0011210600000000 ] - [ 0.0018579300000000, -0.0000269300000000, 0.0004530400000000 ] - [ 0.0028457000000000, 0.0013265100000000, -0.0007781400000000 ] - [ 0.0017653700000000, 0.0004777200000000, 0.0001631300000000 ] - [ 0.0022032700000000, -0.0006355100000000, -0.0000142900000000 ] - [ 0.0012595200000000, 0.0001050200000000, 0.0005818600000000 ] - [ 0.0012014500000000, 0.0000985700000000, 0.0006288400000000 ] - [ 0.0007438900000000, 0.0000383000000000, 0.0006113600000000 ] - [ 0.0010145400000000, -0.0003021300000000, 0.0000244900000000 ] - [ 0.0017270900000000, -0.0002872000000000, 0.0000954100000000 ] - [ 0.0007473800000000, -0.0005441100000000, -0.0002186000000000 ] - [ 0.0010200400000000, -0.0003873400000000, 0.0005178300000000 ] - [ 0.0005330900000000, 0.0001959700000000, 0.0003387700000000 ] - [ 0.0008055200000000, 0.0001087600000000, 0.0034642100000000 ] - [ 0.0023146200000000, 0.0001165700000000, 0.0005182200000000 ] - [ 0.0008341700000000, -0.0011347300000000, -0.0000123900000000 ] - [ 0.0008769000000000, 0.0000708500000000, -0.0006731300000000 ] - [ 0.0012638000000000, -0.0004571500000000, 0.0004642400000000 ] - [ 0.0008199300000000, -0.0006666600000000, 0.0017256800000000 ] - [ 0.0017868900000000, 0.0002072400000000, -0.0007354500000000 ] - [ 0.0007290400000000, -0.0003447200000000, -0.0005151100000000 ] - [ 0.0007772600000000, 0.0005860600000000, -0.0000103700000000 ] - [ 0.0015194500000000, 0.0004068000000000, 0.0006275600000000 ] - [ 0.0017260300000000, -0.0003481400000000, 0.0011477700000000 ] - [ 0.0010834700000000, 0.0005185000000000, 0.0008495400000000 ] - [ 0.0005769700000000, 0.0004831500000000, 0.0010087700000000 ] - [ 0.0006101200000000, -0.0005901900000000, 0.0002967100000000 ]- atom: 37 displacement: [ -0.0099997622494795, 0.0000000000000000, 0.0000689561736544 ] forces: - [ -0.0021606800000000, -0.0001311600000000, -0.0029026800000000 ] - [ -0.0067180600000000, 0.0019679400000000, 0.0013907800000000 ] - [ 0.0018277300000000, -0.0000993900000000, 0.0008839400000000 ] - [ 0.0019872200000000, 0.0001203800000000, 0.0004000900000000 ] - [ -0.0020776000000000, -0.0005078900000000, -0.0017768100000000 ] - [ -0.0135896500000000, 0.0045377100000000, -0.0037760900000000 ] - [ -0.0017460500000000, -0.0008010500000000, -0.0089714100000000 ] - [ -0.0067467200000000, -0.0030170900000000, 0.0004852400000000 ] - [ 0.0017772100000000, -0.0000595700000000, 0.0013234500000000 ] - [ 0.0033481300000000, 0.0006548100000000, 0.0002111500000000 ] - [ 0.0028378300000000, -0.0005210100000000, 0.0009055100000000 ] - [ 0.0035234100000000, -0.0000298000000000, 0.0003598300000000 ] - [ -0.0003841700000000, -0.0001621800000000, 0.0019737600000000 ] - [ 0.0025217100000000, 0.0029639800000000, -0.0023087900000000 ] - [ -0.1311792900000000, -0.0837998500000000, -0.0011501400000000 ] - [ 0.0004832800000000, -0.0000767400000000, -0.0007385100000000 ] - [ 0.0031042100000000, -0.0005280800000000, 0.0044435100000000 ] - [ 0.0019410600000000, 0.0003280400000000, -0.0037584600000000 ] - [ 0.0004051100000000, -0.0001622900000000, -0.0010362900000000 ] - [ 0.0040991400000000, -0.0010091600000000, 0.0008710800000000 ] - [ -0.0042092100000000, 0.0004536900000000, 0.0039887400000000 ] - [ -0.0006154900000000, -0.0000422200000000, -0.0023408000000000 ] - [ 0.0013110900000000, 0.0004762900000000, 0.0003124300000000 ] - [ 0.0019852200000000, 0.0002208600000000, 0.0016113500000000 ] - [ 0.0025122100000000, -0.0004392200000000, -0.0000542200000000 ] - [ -0.0003751700000000, -0.0002276600000000, 0.0028620400000000 ] - [ 0.0022915400000000, -0.0003431500000000, -0.0004558100000000 ] - [ 0.0028791400000000, -0.0010671400000000, 0.0019380500000000 ] - [ 0.0009800600000000, 0.0004019100000000, 0.0021732600000000 ] - [ 0.0036938300000000, 0.0013838900000000, -0.0014397500000000 ] - [ 0.0009100800000000, 0.0000343500000000, 0.0004177000000000 ] - [ 0.0016926900000000, 0.0003459600000000, 0.0005594600000000 ] - [ 0.0012207800000000, -0.0002535700000000, -0.0005672300000000 ] - [ -0.0004231200000000, 0.0001002600000000, 0.0013342100000000 ] - [ 0.0038600600000000, -0.0004347200000000, 0.0006129700000000 ] - [ -0.0063836400000000, -0.0006267200000000, 0.0011633300000000 ] - [ 0.1464406300000000, 0.0819741700000000, -0.0047056800000000 ] - [ -0.0052310100000000, 0.0037891100000000, -0.0038571000000000 ] - [ -0.0021533500000000, -0.0004946400000000, 0.0023784500000000 ] - [ 0.0037999300000000, 0.0005236700000000, -0.0013774700000000 ] - [ 0.0009249300000000, -0.0001442800000000, -0.0003468800000000 ] - [ 0.0177396300000000, -0.0012471300000000, -0.0007023800000000 ] - [ -0.0026957000000000, 0.0011828500000000, -0.0034070700000000 ] - [ 0.0012651700000000, 0.0013501000000000, -0.0092725700000000 ] - [ 0.0027689200000000, -0.0005857000000000, 0.0001267600000000 ] - [ 0.0005970500000000, -0.0003158400000000, 0.0011889600000000 ] - [ -0.0007420800000000, 0.0001794200000000, 0.0012986300000000 ] - [ -0.0055501900000000, -0.0046075000000000, 0.0079067100000000 ] - [ 0.0004019400000000, -0.0008631400000000, -0.0003608300000000 ] - [ 0.0001904400000000, 0.0002235400000000, -0.0025102300000000 ] - [ 0.0013300100000000, 0.0001667900000000, 0.0015379600000000 ] - [ -0.0014086200000000, -0.0002306600000000, 0.0016298300000000 ] - [ -0.0026073100000000, 0.0000263600000000, -0.0021560700000000 ] - [ 0.0003644100000000, -0.0000547000000000, -0.0008159500000000 ] - [ -0.0004240400000000, -0.0025282300000000, 0.0159855000000000 ] - [ 0.0016837300000000, 0.0016725300000000, 0.0029389100000000 ] - [ 0.0010985500000000, 0.0005535600000000, 0.0019497600000000 ] - [ 0.0006100700000000, 0.0002175700000000, 0.0001511700000000 ] - [ -0.0003725500000000, 0.0000170400000000, 0.0037360700000000 ] - [ 0.0008445200000000, -0.0005519900000000, 0.0017725300000000 ] - [ -0.0013297700000000, 0.0004025600000000, 0.0004835900000000 ] - [ -0.0010076500000000, -0.0004369600000000, 0.0000079000000000 ] - [ -0.0005927100000000, 0.0002165100000000, -0.0001296500000000 ] - [ -0.0024748800000000, -0.0011247600000000, -0.0003453100000000 ] - [ -0.0014686500000000, 0.0003907600000000, -0.0004125100000000 ] - [ -0.0025600100000000, 0.0008352100000000, 0.0011349500000000 ] - [ -0.0010980500000000, 0.0000195900000000, -0.0008516800000000 ] - [ -0.0013420500000000, -0.0003454000000000, -0.0002344700000000 ] - [ -0.0005854600000000, -0.0001622300000000, -0.0008830900000000 ] - [ -0.0022671700000000, 0.0001103400000000, -0.0003439900000000 ] - [ -0.0015754600000000, 0.0000378200000000, -0.0004850400000000 ] - [ -0.0007346100000000, -0.0005701500000000, 0.0004002200000000 ] - [ -0.0013010400000000, -0.0004790300000000, -0.0002629200000000 ] - [ -0.0017867200000000, -0.0000048500000000, -0.0006548700000000 ] - [ -0.0009601800000000, 0.0000181100000000, -0.0032033100000000 ] - [ -0.0010512000000000, -0.0003072500000000, -0.0001986800000000 ] - [ 0.0001894900000000, 0.0000899300000000, -0.0008800800000000 ] - [ -0.0010285900000000, -0.0001967900000000, 0.0009581900000000 ] - [ -0.0009715500000000, -0.0004093300000000, -0.0007104200000000 ] - [ -0.0018279200000000, -0.0003818400000000, -0.0008136100000000 ] - [ -0.0007724800000000, 0.0008413300000000, -0.0001634600000000 ] - [ -0.0003522900000000, 0.0001356200000000, -0.0006068700000000 ] - [ -0.0007844400000000, 0.0005279000000000, -0.0001662200000000 ] - [ -0.0018035700000000, 0.0004588500000000, -0.0003779300000000 ] - [ -0.0018639900000000, 0.0005931400000000, -0.0007487300000000 ] - [ -0.0009278800000000, -0.0002687300000000, -0.0012388500000000 ] - [ -0.0005627800000000, 0.0006313300000000, -0.0008301100000000 ] - [ -0.0006174000000000, -0.0005249900000000, -0.0004769400000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000423100000000, 0.0001022200000000, 0.0002436500000000 ] - [ 0.0008695500000000, 0.0029014500000000, 0.0051141200000000 ] - [ 0.0000302000000000, 0.0000071900000000, -0.0000651000000000 ] - [ -0.0001059100000000, -0.0000078100000000, 0.0000464800000000 ] - [ -0.0004988600000000, -0.0002094000000000, 0.0003536000000000 ] - [ 0.0004475100000000, 0.0045560800000000, -0.0032785300000000 ] - [ -0.0002366500000000, 0.0000864100000000, 0.0051718800000000 ] - [ -0.0033375300000000, 0.0097001600000000, -0.0012033500000000 ] - [ -0.0001368500000000, -0.0003160900000000, 0.0002796600000000 ] - [ 0.0001703300000000, 0.0003083400000000, -0.0003457100000000 ] - [ 0.0001029900000000, -0.0003140900000000, -0.0001374200000000 ] - [ -0.0004129700000000, 0.0003525000000000, 0.0001067800000000 ] - [ -0.0006892700000000, -0.0007059600000000, -0.0003633800000000 ] - [ -0.0020821000000000, -0.0017816900000000, 0.0004859800000000 ] - [ 0.0807174300000000, 0.0902601000000000, -0.0020092800000000 ] - [ -0.0003614000000000, -0.0002659600000000, 0.0000556100000000 ] - [ -0.0014081400000000, 0.0009358200000000, -0.0001821800000000 ] - [ 0.0003400500000000, -0.0002734100000000, -0.0001570200000000 ] - [ -0.0000567600000000, 0.0000179200000000, 0.0007359100000000 ] - [ 0.0023373600000000, -0.0026044300000000, -0.0020497900000000 ] - [ -0.0014424700000000, -0.0002907200000000, 0.0021130500000000 ] - [ -0.0003455500000000, 0.0000527600000000, 0.0016487600000000 ] - [ 0.0000861300000000, 0.0001283500000000, -0.0002340700000000 ] - [ -0.0004891700000000, -0.0001703200000000, -0.0000466100000000 ] - [ 0.0003902100000000, -0.0001549000000000, -0.0002914700000000 ] - [ 0.0005093800000000, -0.0000888700000000, 0.0006432700000000 ] - [ -0.0010826000000000, 0.0000537200000000, 0.0001154700000000 ] - [ 0.0002976600000000, -0.0000996100000000, 0.0001763500000000 ] - [ -0.0001842300000000, 0.0000020600000000, -0.0003226400000000 ] - [ 0.0004206200000000, 0.0008726900000000, -0.0006243300000000 ] - [ -0.0004876800000000, 0.0001135200000000, 0.0005194900000000 ] - [ 0.0003563800000000, 0.0001378500000000, -0.0003336600000000 ] - [ -0.0029510500000000, 0.0026337400000000, 0.0001570400000000 ] - [ 0.0001442400000000, -0.0003142400000000, 0.0001938200000000 ] - [ 0.0005787800000000, -0.0008935200000000, 0.0000737300000000 ] - [ -0.0026600200000000, 0.0006851900000000, 0.0005625400000000 ] - [ -0.0767544600000000, -0.1396319100000000, 0.0070993500000000 ] - [ -0.0073822300000000, -0.0000099000000000, -0.0007300500000000 ] - [ -0.0011355600000000, 0.0013823500000000, 0.0004333000000000 ] - [ 0.0009619500000000, -0.0021466300000000, 0.0043362900000000 ] - [ 0.0001311000000000, 0.0000518500000000, -0.0000802500000000 ] - [ 0.0013744200000000, 0.0313282100000000, 0.0039887800000000 ] - [ 0.0028163900000000, 0.0030081800000000, 0.0003169600000000 ] - [ -0.0011023100000000, -0.0001865400000000, -0.0039482500000000 ] - [ 0.0000111200000000, 0.0023931700000000, 0.0015849500000000 ] - [ -0.0001738600000000, 0.0008523200000000, -0.0008088100000000 ] - [ 0.0001481100000000, -0.0000254800000000, 0.0003521400000000 ] - [ 0.0047433100000000, -0.0017018400000000, -0.0008392400000000 ] - [ 0.0006018000000000, -0.0004837500000000, -0.0004749100000000 ] - [ 0.0005073800000000, -0.0000992100000000, 0.0004545300000000 ] - [ 0.0007321700000000, -0.0012938100000000, -0.0011436800000000 ] - [ 0.0001741300000000, 0.0002143900000000, 0.0002180800000000 ] - [ -0.0001341500000000, -0.0008370300000000, -0.0010220200000000 ] - [ 0.0001950800000000, 0.0000274900000000, -0.0005331200000000 ] - [ 0.0037232500000000, -0.0008828500000000, -0.0118516900000000 ] - [ 0.0011384800000000, 0.0027673900000000, 0.0013979100000000 ] - [ -0.0007022300000000, -0.0007423400000000, -0.0000238400000000 ] - [ 0.0002859500000000, 0.0002287400000000, -0.0001841900000000 ] - [ 0.0002198800000000, 0.0007606500000000, -0.0003530300000000 ] - [ 0.0009345900000000, -0.0010461700000000, -0.0061138200000000 ] - [ -0.0004431800000000, 0.0004655300000000, 0.0005711100000000 ] - [ -0.0000291700000000, -0.0000011500000000, 0.0005414000000000 ] - [ 0.0006673900000000, 0.0000837400000000, 0.0000971200000000 ] - [ -0.0001113300000000, 0.0001111000000000, -0.0000927100000000 ] - [ 0.0001862200000000, 0.0004360500000000, -0.0001078000000000 ] - [ -0.0004450900000000, 0.0000403500000000, 0.0007658000000000 ] - [ 0.0000926800000000, -0.0000067500000000, -0.0002067400000000 ] - [ 0.0000156000000000, -0.0000627200000000, 0.0002981700000000 ] - [ 0.0001411700000000, -0.0000401000000000, -0.0000197000000000 ] - [ -0.0005663700000000, -0.0000983000000000, -0.0001371100000000 ] - [ 0.0003186900000000, -0.0001002100000000, -0.0000980800000000 ] - [ 0.0000613700000000, -0.0005674200000000, -0.0000421900000000 ] - [ -0.0000865600000000, -0.0004047300000000, 0.0000730600000000 ] - [ -0.0006077000000000, 0.0000843900000000, -0.0001589700000000 ] - [ -0.0006351400000000, 0.0004753900000000, 0.0004388200000000 ] - [ 0.0006604400000000, -0.0000627500000000, 0.0002423900000000 ] - [ 0.0003633300000000, -0.0002728400000000, -0.0006625300000000 ] - [ 0.0000946200000000, 0.0000167400000000, -0.0002048700000000 ] - [ 0.0001599400000000, -0.0004185000000000, -0.0001267900000000 ] - [ -0.0003930700000000, -0.0007265000000000, 0.0004884000000000 ] - [ 0.0005302000000000, 0.0006591600000000, -0.0003690200000000 ] - [ 0.0001755900000000, -0.0000988900000000, -0.0007369900000000 ] - [ 0.0000347300000000, 0.0005574200000000, -0.0001445400000000 ] - [ -0.0001089200000000, 0.0004120300000000, 0.0002160400000000 ] - [ -0.0000332700000000, 0.0000862200000000, 0.0001603800000000 ] - [ -0.0001381500000000, 0.0000897100000000, -0.0002570600000000 ] - [ -0.0000192200000000, 0.0005580900000000, 0.0002638100000000 ] - [ 0.0000135600000000, -0.0005593600000000, -0.0000194800000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000430600000000, -0.0001037200000000, -0.0002422500000000 ] - [ -0.0008559900000000, -0.0027387400000000, -0.0048680100000000 ] - [ -0.0000327000000000, -0.0000075300000000, 0.0000645500000000 ] - [ 0.0001027700000000, 0.0000068100000000, -0.0000461100000000 ] - [ 0.0001027900000000, -0.0004297300000000, 0.0000655200000000 ] - [ -0.0000319700000000, -0.0036340900000000, 0.0025575400000000 ] - [ 0.0006284900000000, -0.0007140700000000, -0.0055322600000000 ] - [ 0.0033259300000000, -0.0092538700000000, 0.0016218300000000 ] - [ -0.0002551500000000, -0.0003144300000000, 0.0001249500000000 ] - [ 0.0002252100000000, 0.0003210900000000, -0.0000685300000000 ] - [ 0.0002930500000000, -0.0003168300000000, -0.0002719600000000 ] - [ 0.0000097200000000, 0.0002822900000000, 0.0003013600000000 ] - [ 0.0010887800000000, 0.0009877600000000, 0.0001664300000000 ] - [ 0.0012719800000000, 0.0014891400000000, 0.0001553700000000 ] - [ -0.0840765900000000, -0.0934607800000000, 0.0015700200000000 ] - [ -0.0000547200000000, -0.0000313000000000, 0.0001341400000000 ] - [ 0.0009891000000000, -0.0006281200000000, 0.0003628000000000 ] - [ 0.0000733900000000, -0.0000304500000000, -0.0000240900000000 ] - [ 0.0000604900000000, 0.0000335600000000, -0.0007351400000000 ] - [ -0.0023229000000000, 0.0025574000000000, 0.0020584500000000 ] - [ 0.0006447300000000, 0.0005829900000000, -0.0014589700000000 ] - [ 0.0011312900000000, 0.0002424500000000, -0.0022705400000000 ] - [ 0.0003260600000000, 0.0001680300000000, 0.0000472800000000 ] - [ -0.0003070100000000, -0.0001248500000000, 0.0006823300000000 ] - [ 0.0003962400000000, -0.0001404700000000, -0.0003441800000000 ] - [ -0.0009164100000000, -0.0002081600000000, -0.0004585900000000 ] - [ 0.0006607900000000, 0.0002467800000000, 0.0000700900000000 ] - [ 0.0001176100000000, -0.0001983900000000, -0.0003630500000000 ] - [ 0.0001847400000000, 0.0000497500000000, 0.0003193600000000 ] - [ -0.0004212400000000, -0.0009213400000000, 0.0006223000000000 ] - [ -0.0003070200000000, 0.0001838100000000, 0.0001189500000000 ] - [ 0.0004322200000000, 0.0001571700000000, -0.0003021100000000 ] - [ 0.0019113500000000, -0.0015952300000000, 0.0007516700000000 ] - [ -0.0004871800000000, 0.0001516100000000, 0.0009112600000000 ] - [ 0.0006789400000000, 0.0010469700000000, 0.0002388800000000 ] - [ 0.0029962700000000, -0.0005372100000000, -0.0016632600000000 ] - [ 0.0809535900000000, 0.1434849600000000, -0.0075030200000000 ] - [ 0.0070343600000000, 0.0001366000000000, 0.0018343200000000 ] - [ 0.0012907900000000, -0.0012627700000000, -0.0007079200000000 ] - [ -0.0010739300000000, 0.0019241900000000, -0.0038863700000000 ] - [ 0.0000348000000000, -0.0001684200000000, -0.0001864100000000 ] - [ -0.0028121900000000, -0.0319350600000000, -0.0043308600000000 ] - [ -0.0026664300000000, -0.0032139400000000, -0.0007175900000000 ] - [ 0.0010987800000000, -0.0009162300000000, 0.0041103400000000 ] - [ -0.0002951200000000, -0.0032283000000000, -0.0013330200000000 ] - [ -0.0010773100000000, -0.0006781700000000, 0.0004892800000000 ] - [ -0.0003102200000000, 0.0001441500000000, -0.0000790500000000 ] - [ -0.0034869300000000, 0.0014938500000000, 0.0011564500000000 ] - [ 0.0004157600000000, -0.0005345200000000, -0.0004422900000000 ] - [ -0.0006689800000000, -0.0000213400000000, -0.0001762600000000 ] - [ -0.0004427500000000, 0.0004337500000000, 0.0008865600000000 ] - [ -0.0011839300000000, -0.0012232500000000, 0.0006938700000000 ] - [ 0.0011471900000000, 0.0018527800000000, 0.0001042900000000 ] - [ 0.0001424900000000, -0.0001814100000000, -0.0005700700000000 ] - [ -0.0037441900000000, 0.0020441500000000, 0.0116758300000000 ] - [ -0.0013965500000000, -0.0019067900000000, -0.0011435000000000 ] - [ 0.0005732300000000, 0.0009753400000000, 0.0004215000000000 ] - [ -0.0001622900000000, 0.0000061500000000, -0.0002241000000000 ] - [ -0.0002112500000000, 0.0003583300000000, 0.0005301900000000 ] - [ -0.0009302100000000, -0.0000751900000000, 0.0058654600000000 ] - [ -0.0005719000000000, 0.0005585000000000, 0.0003426100000000 ] - [ -0.0003089000000000, -0.0001560600000000, 0.0005630700000000 ] - [ 0.0005833100000000, 0.0000943500000000, 0.0002180500000000 ] - [ 0.0004484900000000, 0.0000439400000000, -0.0010095600000000 ] - [ 0.0001018700000000, 0.0004178900000000, -0.0001409900000000 ] - [ 0.0001045800000000, 0.0001184500000000, 0.0003403400000000 ] - [ 0.0000760200000000, 0.0001268800000000, -0.0000714300000000 ] - [ -0.0001362300000000, -0.0001722600000000, 0.0001085300000000 ] - [ 0.0000257700000000, -0.0000798300000000, -0.0002551000000000 ] - [ -0.0006817400000000, -0.0000775600000000, -0.0001778300000000 ] - [ -0.0001917900000000, -0.0001345300000000, -0.0003089300000000 ] - [ -0.0000545000000000, -0.0005508800000000, 0.0002172300000000 ] - [ -0.0001887100000000, -0.0004421400000000, 0.0001777100000000 ] - [ -0.0006425100000000, 0.0000880400000000, -0.0001536600000000 ] - [ 0.0004718200000000, -0.0003554500000000, -0.0001564000000000 ] - [ 0.0005946300000000, -0.0001074700000000, 0.0000724300000000 ] - [ 0.0006526200000000, -0.0007385300000000, -0.0002572000000000 ] - [ -0.0002575400000000, -0.0001374500000000, 0.0004797200000000 ] - [ 0.0001206500000000, -0.0004279900000000, -0.0001223900000000 ] - [ -0.0006209800000000, -0.0002875600000000, 0.0004328100000000 ] - [ 0.0004872800000000, 0.0003533100000000, -0.0005518200000000 ] - [ 0.0001576500000000, -0.0000540900000000, -0.0003642800000000 ] - [ -0.0000394600000000, 0.0005616300000000, -0.0000370600000000 ] - [ -0.0001692400000000, 0.0004366800000000, 0.0000335300000000 ] - [ -0.0000859900000000, 0.0001476100000000, 0.0002473300000000 ] - [ 0.0002627600000000, 0.0001452700000000, -0.0001478800000000 ] - [ 0.0000259600000000, 0.0005610400000000, -0.0000810600000000 ] - [ -0.0000187900000000, -0.0005589700000000, -0.0001614100000000 ]- atom: 37 displacement: [ -0.0030927296700892, 0.0000000000000000, 0.0095097330765774 ] forces: - [ 0.0014358900000000, -0.0003106100000000, -0.0025404600000000 ] - [ -0.0024835600000000, 0.0064228900000000, 0.0093121300000000 ] - [ -0.0002476700000000, 0.0000120000000000, 0.0000717900000000 ] - [ 0.0002517000000000, 0.0000143500000000, -0.0000635800000000 ] - [ 0.0005127300000000, -0.0001820400000000, -0.0038239900000000 ] - [ -0.0027273800000000, -0.0046040200000000, 0.0110294200000000 ] - [ 0.0031812300000000, -0.0013847800000000, -0.0090677000000000 ] - [ -0.0049237200000000, -0.0001146000000000, 0.0084816900000000 ] - [ -0.0008552000000000, -0.0002712100000000, -0.0001947700000000 ] - [ 0.0005422700000000, 0.0003723700000000, -0.0002219300000000 ] - [ -0.0000978400000000, -0.0002818200000000, -0.0001936200000000 ] - [ 0.0004795900000000, 0.0003190600000000, 0.0005341500000000 ] - [ -0.0042403500000000, -0.0021126100000000, -0.0031619500000000 ] - [ 0.0026570000000000, 0.0023647200000000, -0.0002046500000000 ] - [ -0.0331413500000000, -0.0206026700000000, 0.0252923500000000 ] - [ -0.0000382600000000, -0.0001323700000000, -0.0013502500000000 ] - [ -0.0009058300000000, 0.0002221400000000, 0.0021302500000000 ] - [ 0.0029630700000000, -0.0003234800000000, -0.0004754800000000 ] - [ 0.0001928600000000, 0.0005929400000000, -0.0038635900000000 ] - [ -0.0004480700000000, 0.0012487800000000, 0.0052915100000000 ] - [ -0.0022611800000000, -0.0002877800000000, -0.0023196200000000 ] - [ 0.0022796200000000, 0.0001549400000000, -0.0046002100000000 ] - [ 0.0004219700000000, 0.0001180600000000, -0.0006757100000000 ] - [ -0.0005036600000000, -0.0000649200000000, 0.0011428100000000 ] - [ 0.0007156500000000, -0.0002451200000000, -0.0001752500000000 ] - [ -0.0022477300000000, -0.0008571500000000, -0.0002228200000000 ] - [ 0.0019525300000000, -0.0002918700000000, 0.0001382600000000 ] - [ 0.0000526200000000, -0.0001946300000000, 0.0006048100000000 ] - [ -0.0010004900000000, 0.0001170500000000, -0.0007784400000000 ] - [ 0.0012648600000000, 0.0004247600000000, 0.0001261100000000 ] - [ -0.0002173900000000, 0.0002081200000000, -0.0003798100000000 ] - [ 0.0000828100000000, 0.0000701300000000, -0.0004572300000000 ] - [ 0.0030168900000000, 0.0003065900000000, 0.0009070200000000 ] - [ -0.0016632600000000, -0.0002651400000000, 0.0018523900000000 ] - [ 0.0012565600000000, 0.0004190600000000, 0.0020989500000000 ] - [ -0.0014273100000000, -0.0005363500000000, -0.0007169800000000 ] - [ 0.0486610300000000, 0.0314885500000000, -0.0709876900000000 ] - [ 0.0044919100000000, -0.0001225100000000, -0.0019089700000000 ] - [ -0.0025414600000000, 0.0003962700000000, -0.0018963100000000 ] - [ 0.0070518600000000, 0.0057626700000000, 0.0113080300000000 ] - [ 0.0004419200000000, 0.0006202400000000, 0.0041463600000000 ] - [ 0.0056721900000000, -0.0036353000000000, -0.0074661300000000 ] - [ 0.0009442800000000, 0.0008300200000000, -0.0026162300000000 ] - [ 0.0037510600000000, -0.0021229000000000, 0.0009007400000000 ] - [ 0.0007786100000000, 0.0009246600000000, 0.0038651000000000 ] - [ -0.0017715000000000, -0.0009656000000000, 0.0015976100000000 ] - [ -0.0008940600000000, 0.0002415000000000, 0.0009352800000000 ] - [ -0.0075935900000000, -0.0024106000000000, 0.0036183600000000 ] - [ 0.0005897300000000, -0.0007243800000000, 0.0001934300000000 ] - [ 0.0015826300000000, 0.0000580500000000, -0.0002431200000000 ] - [ -0.0010534900000000, 0.0007240300000000, 0.0020688500000000 ] - [ -0.0025335300000000, -0.0006760900000000, 0.0011898800000000 ] - [ 0.0001260300000000, -0.0000618200000000, -0.0015309800000000 ] - [ 0.0006728700000000, -0.0005394700000000, -0.0000363300000000 ] - [ -0.0157284000000000, -0.0116175100000000, 0.0107581900000000 ] - [ -0.0022585900000000, -0.0003865800000000, -0.0002688400000000 ] - [ -0.0022221700000000, 0.0008052800000000, 0.0014785500000000 ] - [ -0.0000798800000000, 0.0002144400000000, 0.0011873600000000 ] - [ -0.0008438600000000, 0.0002424000000000, 0.0029702500000000 ] - [ -0.0009876400000000, -0.0003239400000000, 0.0069220300000000 ] - [ -0.0006104500000000, 0.0004310100000000, 0.0006837500000000 ] - [ 0.0003033800000000, 0.0001108100000000, 0.0005496200000000 ] - [ 0.0006256300000000, 0.0001366100000000, 0.0003428300000000 ] - [ 0.0002505800000000, 0.0000372500000000, -0.0014529700000000 ] - [ -0.0000880500000000, 0.0004249900000000, -0.0001683600000000 ] - [ -0.0008211100000000, 0.0002715000000000, 0.0006950700000000 ] - [ -0.0000126000000000, 0.0000851300000000, -0.0007376200000000 ] - [ -0.0000935400000000, -0.0000803000000000, 0.0003111200000000 ] - [ 0.0001298900000000, 0.0000039000000000, 0.0004872600000000 ] - [ -0.0008881100000000, -0.0000359900000000, -0.0001922400000000 ] - [ -0.0006534900000000, 0.0000004300000000, -0.0004391200000000 ] - [ -0.0002050500000000, -0.0005377500000000, 0.0005153700000000 ] - [ -0.0001259400000000, -0.0004873400000000, 0.0002995700000000 ] - [ -0.0003908000000000, 0.0001157600000000, -0.0001195000000000 ] - [ 0.0005028100000000, -0.0002299300000000, -0.0012680000000000 ] - [ 0.0006145800000000, -0.0000276200000000, -0.0000348100000000 ] - [ 0.0013310100000000, -0.0000052400000000, 0.0005770500000000 ] - [ -0.0005143000000000, -0.0003019200000000, 0.0015499800000000 ] - [ 0.0003508000000000, -0.0004132600000000, -0.0000732100000000 ] - [ -0.0003841800000000, -0.0007135600000000, 0.0001728600000000 ] - [ -0.0002837400000000, 0.0007919100000000, -0.0009807800000000 ] - [ 0.0000728900000000, -0.0000339400000000, 0.0001110700000000 ] - [ -0.0000241400000000, 0.0005485100000000, -0.0002001900000000 ] - [ -0.0001756000000000, 0.0003445100000000, -0.0000852500000000 ] - [ -0.0000745600000000, 0.0001730800000000, 0.0001025700000000 ] - [ 0.0008158700000000, 0.0003268600000000, 0.0000043700000000 ] - [ 0.0002333300000000, 0.0005873400000000, -0.0003358700000000 ] - [ 0.0000292900000000, -0.0005688900000000, -0.0000255900000000 ]- atom: 37 displacement: [ 0.0030927296700892, 0.0000000000000000, -0.0095097330765774 ] forces: - [ -0.0014463500000000, 0.0003123600000000, 0.0025458700000000 ] - [ 0.0025312300000000, -0.0060744100000000, -0.0089531000000000 ] - [ 0.0002456800000000, -0.0000130100000000, -0.0000743800000000 ] - [ -0.0002530300000000, -0.0000146000000000, 0.0000637200000000 ] - [ -0.0008980200000000, -0.0004744000000000, 0.0042513200000000 ] - [ 0.0031112800000000, 0.0057527000000000, -0.0120127400000000 ] - [ -0.0028020900000000, 0.0007383900000000, 0.0086697400000000 ] - [ 0.0046296000000000, 0.0007421300000000, -0.0080259700000000 ] - [ 0.0004791700000000, -0.0003769000000000, 0.0006087200000000 ] - [ -0.0001581400000000, 0.0002767500000000, -0.0001947600000000 ] - [ 0.0004851900000000, -0.0003633300000000, -0.0002239100000000 ] - [ -0.0008648800000000, 0.0003321600000000, -0.0001185500000000 ] - [ 0.0046966800000000, 0.0023929700000000, 0.0029560400000000 ] - [ -0.0034286400000000, -0.0026843400000000, 0.0008438600000000 ] - [ 0.0338386700000000, 0.0201314300000000, -0.0262041600000000 ] - [ -0.0004011800000000, -0.0001394200000000, 0.0015495400000000 ] - [ 0.0004703200000000, 0.0000525900000000, -0.0019275900000000 ] - [ -0.0025291600000000, 0.0000526200000000, 0.0002949400000000 ] - [ -0.0001857500000000, -0.0005193800000000, 0.0038842000000000 ] - [ 0.0004337400000000, -0.0013213300000000, -0.0053010700000000 ] - [ 0.0014871500000000, 0.0005868400000000, 0.0029782500000000 ] - [ -0.0015190800000000, 0.0001505800000000, 0.0039751100000000 ] - [ 0.0000098600000000, 0.0001512000000000, 0.0004738700000000 ] - [ -0.0002695800000000, -0.0002441000000000, -0.0005072100000000 ] - [ 0.0000501400000000, -0.0000611200000000, -0.0004700200000000 ] - [ 0.0018293900000000, 0.0005936900000000, 0.0004142600000000 ] - [ -0.0023943000000000, 0.0005618500000000, 0.0000717300000000 ] - [ 0.0003847500000000, -0.0000759000000000, -0.0008038300000000 ] - [ 0.0009983500000000, -0.0000393800000000, 0.0007795700000000 ] - [ -0.0012634600000000, -0.0004943000000000, -0.0001350900000000 ] - [ -0.0005491600000000, 0.0000969500000000, 0.0010275700000000 ] - [ 0.0006843000000000, 0.0002361100000000, -0.0001864100000000 ] - [ -0.0040783200000000, 0.0007881300000000, -0.0000209800000000 ] - [ 0.0012619600000000, 0.0000734000000000, -0.0007254900000000 ] - [ 0.0000073200000000, -0.0002486500000000, -0.0017906700000000 ] - [ 0.0018031800000000, 0.0007359300000000, -0.0004067600000000 ] - [ -0.0481576600000000, -0.0311441600000000, 0.0712181600000000 ] - [ -0.0048928700000000, 0.0002969600000000, 0.0030803000000000 ] - [ 0.0026724600000000, -0.0002726200000000, 0.0016131900000000 ] - [ -0.0072735300000000, -0.0061052600000000, -0.0110664000000000 ] - [ -0.0003219100000000, -0.0007424400000000, -0.0044424900000000 ] - [ -0.0069513100000000, 0.0036001000000000, 0.0071882400000000 ] - [ -0.0007945600000000, -0.0010771900000000, 0.0022133400000000 ] - [ -0.0037408500000000, 0.0010028800000000, -0.0007195300000000 ] - [ -0.0010598800000000, -0.0017658500000000, -0.0036120000000000 ] - [ 0.0005136300000000, 0.0011405200000000, -0.0019169600000000 ] - [ 0.0007697200000000, -0.0001263500000000, -0.0006679100000000 ] - [ 0.0089625500000000, 0.0022521400000000, -0.0033421400000000 ] - [ 0.0004323700000000, -0.0003643500000000, -0.0010787300000000 ] - [ -0.0017084100000000, -0.0001749400000000, 0.0005053900000000 ] - [ 0.0013411100000000, -0.0015806000000000, -0.0023203600000000 ] - [ 0.0015117500000000, -0.0004144200000000, -0.0003092200000000 ] - [ 0.0008862000000000, 0.0011463700000000, 0.0006420900000000 ] - [ -0.0002711200000000, 0.0003499400000000, -0.0010985100000000 ] - [ 0.0154685300000000, 0.0124935300000000, -0.0108071800000000 ] - [ 0.0019915100000000, 0.0012559900000000, 0.0005266800000000 ] - [ 0.0020680500000000, -0.0005488400000000, -0.0010823000000000 ] - [ 0.0002327100000000, 0.0000416100000000, -0.0015928000000000 ] - [ 0.0008478000000000, 0.0008777600000000, -0.0027759900000000 ] - [ 0.0009919700000000, -0.0008002600000000, -0.0071611500000000 ] - [ -0.0004102400000000, 0.0006574000000000, 0.0002030000000000 ] - [ -0.0007035100000000, -0.0003013400000000, 0.0005826200000000 ] - [ 0.0006359300000000, 0.0000346600000000, -0.0000295000000000 ] - [ 0.0001595200000000, 0.0001595500000000, 0.0003176300000000 ] - [ 0.0003713900000000, 0.0004277300000000, -0.0000761200000000 ] - [ 0.0004197000000000, -0.0000816200000000, 0.0004401200000000 ] - [ 0.0001390100000000, 0.0000307000000000, 0.0004727200000000 ] - [ -0.0000553800000000, -0.0001749100000000, 0.0000937300000000 ] - [ -0.0000012600000000, -0.0001200700000000, -0.0007515800000000 ] - [ -0.0003736100000000, -0.0001352300000000, -0.0001227300000000 ] - [ 0.0008054100000000, -0.0002560800000000, 0.0000322800000000 ] - [ 0.0002069100000000, -0.0005801500000000, -0.0003151500000000 ] - [ -0.0001565100000000, -0.0003659500000000, -0.0000572200000000 ] - [ -0.0008730600000000, 0.0000548400000000, -0.0001948200000000 ] - [ -0.0006318200000000, 0.0003469300000000, 0.0015518000000000 ] - [ 0.0006517600000000, -0.0001433600000000, 0.0003494800000000 ] - [ -0.0003175200000000, -0.0010890900000000, -0.0014669500000000 ] - [ 0.0003874500000000, 0.0001879300000000, -0.0012970300000000 ] - [ -0.0000699000000000, -0.0004395800000000, -0.0001704200000000 ] - [ -0.0006357900000000, -0.0003768700000000, 0.0007105100000000 ] - [ 0.0013055000000000, 0.0002948200000000, 0.0000913300000000 ] - [ 0.0003231700000000, -0.0001550400000000, -0.0012464900000000 ] - [ 0.0000223200000000, 0.0005691900000000, -0.0000044400000000 ] - [ -0.0001050300000000, 0.0005090500000000, 0.0003296400000000 ] - [ -0.0000759900000000, 0.0000821400000000, 0.0003006000000000 ] - [ -0.0006701800000000, -0.0000714500000000, -0.0004066700000000 ] - [ -0.0002334300000000, 0.0005299700000000, 0.0005440000000000 ] - [ -0.0000299200000000, -0.0005488800000000, -0.0001796900000000 ]- atom: 39 displacement: [ 0.0099997622494795, 0.0000000000000000, -0.0000689561736544 ] forces: - [ 0.0003458500000000, -0.0000055300000000, 0.0008387700000000 ] - [ -0.0025159700000000, 0.0000969600000000, -0.0034098100000000 ] - [ -0.0008519700000000, 0.0000738100000000, -0.0007449200000000 ] - [ -0.0015449800000000, -0.0000880100000000, -0.0000342300000000 ] - [ 0.0003751800000000, -0.0003297800000000, -0.0006805600000000 ] - [ -0.0004944100000000, 0.0004165000000000, 0.0053602200000000 ] - [ 0.0063349500000000, 0.0002261100000000, -0.0032632000000000 ] - [ -0.0038287200000000, 0.0003561500000000, 0.0008685100000000 ] - [ -0.0009518700000000, -0.0004673300000000, 0.0002578500000000 ] - [ -0.0017043200000000, 0.0001230000000000, -0.0009738100000000 ] - [ -0.0016745900000000, -0.0001971400000000, -0.0004176900000000 ] - [ -0.0037642500000000, 0.0001982500000000, -0.0010859000000000 ] - [ 0.0013735600000000, 0.0019313700000000, 0.0027798100000000 ] - [ -0.0013155000000000, -0.0001972900000000, 0.0009777600000000 ] - [ 0.0004896900000000, -0.0026907400000000, 0.0050846700000000 ] - [ -0.0009351900000000, -0.0003322600000000, -0.0004136600000000 ] - [ -0.0021393800000000, 0.0007214200000000, -0.0004401800000000 ] - [ 0.0959129100000000, 0.0198215800000000, -0.0821931700000000 ] - [ -0.0007899900000000, -0.0000967700000000, 0.0039170600000000 ] - [ 0.0276327700000000, -0.0026000600000000, 0.0180705300000000 ] - [ -0.0011567400000000, 0.0001883800000000, -0.0015259700000000 ] - [ 0.0022153300000000, 0.0003479400000000, 0.0009869600000000 ] - [ -0.0005967300000000, -0.0001523200000000, -0.0009247800000000 ] - [ -0.0006745000000000, -0.0011116600000000, -0.0015014900000000 ] - [ -0.0009693300000000, 0.0000079900000000, -0.0005138700000000 ] - [ 0.0019479200000000, -0.0002008500000000, 0.0000814500000000 ] - [ -0.0013419300000000, 0.0029445600000000, 0.0014316500000000 ] - [ -0.0012541900000000, 0.0003543000000000, -0.0006550700000000 ] - [ -0.0013985000000000, -0.0001162100000000, -0.0016857800000000 ] - [ -0.0014591400000000, -0.0000802300000000, 0.0000598700000000 ] - [ -0.0019029100000000, 0.0001896300000000, 0.0017321000000000 ] - [ -0.0005243700000000, 0.0000187800000000, -0.0008944700000000 ] - [ -0.0022720300000000, 0.0002362700000000, 0.0003047700000000 ] - [ -0.0009023200000000, 0.0016562500000000, -0.0022220600000000 ] - [ 0.0000724500000000, -0.0002596500000000, 0.0016260500000000 ] - [ 0.0014319700000000, 0.0004318800000000, -0.0008436700000000 ] - [ 0.0023711900000000, -0.0008237300000000, -0.0021405700000000 ] - [ -0.0043009200000000, 0.0009233200000000, -0.0081699600000000 ] - [ -0.1167690500000000, -0.0098064600000000, 0.0523076400000000 ] - [ -0.0011351800000000, -0.0007707500000000, -0.0019282400000000 ] - [ -0.0000873800000000, -0.0003935400000000, -0.0027090900000000 ] - [ 0.0036689500000000, 0.0030961400000000, -0.0034354400000000 ] - [ 0.0020339300000000, -0.0003066600000000, -0.0002776300000000 ] - [ 0.0007832000000000, -0.0004550500000000, 0.0013087300000000 ] - [ -0.0004178100000000, 0.0001834400000000, 0.0017724200000000 ] - [ -0.0017240500000000, -0.0000296900000000, -0.0003953400000000 ] - [ 0.0002354900000000, 0.0000823700000000, 0.0002991400000000 ] - [ 0.0012234300000000, 0.0001763400000000, -0.0004931100000000 ] - [ 0.0008752800000000, -0.0004384500000000, -0.0000786200000000 ] - [ 0.0017723900000000, -0.0001723700000000, 0.0014327100000000 ] - [ -0.0007147900000000, -0.0004521100000000, -0.0000302100000000 ] - [ -0.0064841300000000, -0.0074611700000000, 0.0000385100000000 ] - [ 0.0015138900000000, 0.0002859600000000, -0.0001576600000000 ] - [ 0.0006473200000000, -0.0003924500000000, -0.0002037500000000 ] - [ -0.0007255300000000, 0.0015468400000000, 0.0032665500000000 ] - [ 0.0005320500000000, 0.0001764400000000, -0.0005424100000000 ] - [ -0.0118679400000000, -0.0027589800000000, 0.0100084200000000 ] - [ 0.0003025700000000, 0.0002171600000000, 0.0002922000000000 ] - [ 0.0000921300000000, 0.0005522700000000, -0.0004787000000000 ] - [ -0.0002298500000000, -0.0004126900000000, -0.0017148700000000 ] - [ 0.0000902900000000, 0.0005563100000000, 0.0007556700000000 ] - [ 0.0007336400000000, 0.0002655900000000, 0.0007884900000000 ] - [ 0.0015997800000000, -0.0001863800000000, -0.0000106700000000 ] - [ 0.0035328500000000, 0.0001728700000000, 0.0066738600000000 ] - [ 0.0013123600000000, 0.0004121600000000, 0.0001814500000000 ] - [ 0.0008037400000000, -0.0003011000000000, 0.0005586700000000 ] - [ 0.0007617000000000, 0.0000616100000000, 0.0000715400000000 ] - [ 0.0007828600000000, 0.0001163900000000, 0.0007326400000000 ] - [ 0.0005294600000000, 0.0000439900000000, 0.0007265500000000 ] - [ 0.0005898300000000, -0.0001814700000000, 0.0000772000000000 ] - [ 0.0015397300000000, -0.0013605700000000, 0.0004632100000000 ] - [ 0.0010636800000000, -0.0005713000000000, -0.0008808300000000 ] - [ 0.0008229100000000, -0.0002280100000000, -0.0000448300000000 ] - [ 0.0000059900000000, 0.0001621900000000, 0.0000499900000000 ] - [ -0.0000053800000000, 0.0009210900000000, 0.0025602800000000 ] - [ 0.0014794200000000, -0.0001148400000000, 0.0007767500000000 ] - [ 0.0000363300000000, -0.0008535100000000, -0.0010841200000000 ] - [ 0.0004745100000000, -0.0000326600000000, -0.0016903700000000 ] - [ 0.0007994100000000, -0.0004617300000000, 0.0001574400000000 ] - [ 0.0003619800000000, -0.0008027000000000, 0.0008715600000000 ] - [ 0.0067581400000000, -0.0025351700000000, -0.0008107700000000 ] - [ 0.0006334100000000, -0.0004259000000000, -0.0013558700000000 ] - [ 0.0005655800000000, 0.0005732100000000, -0.0002524700000000 ] - [ 0.0007367200000000, 0.0009597200000000, 0.0010098800000000 ] - [ 0.0010161200000000, -0.0001197400000000, 0.0005769400000000 ] - [ -0.0001963800000000, 0.0000792600000000, -0.0002032500000000 ] - [ 0.0000484200000000, 0.0004442600000000, 0.0010348500000000 ] - [ 0.0003589500000000, -0.0005750700000000, 0.0003418100000000 ]- atom: 39 displacement: [ -0.0099997622494795, 0.0000000000000000, 0.0000689561736544 ] forces: - [ -0.0003418300000000, 0.0000024800000000, -0.0008377300000000 ] - [ 0.0027299200000000, -0.0001150900000000, 0.0035033700000000 ] - [ 0.0008289700000000, -0.0000721500000000, 0.0007415900000000 ] - [ 0.0015431800000000, 0.0000859300000000, 0.0000311000000000 ] - [ -0.0007608800000000, -0.0003391900000000, 0.0010698800000000 ] - [ 0.0009193400000000, 0.0002522200000000, -0.0057328900000000 ] - [ -0.0059161400000000, -0.0008927500000000, 0.0028608000000000 ] - [ 0.0034214600000000, 0.0003045400000000, -0.0004389100000000 ] - [ 0.0005494400000000, -0.0002056700000000, 0.0001269700000000 ] - [ 0.0020924200000000, 0.0005320900000000, 0.0005772900000000 ] - [ 0.0020636700000000, -0.0004650600000000, 0.0000123300000000 ] - [ 0.0033722100000000, 0.0004877200000000, 0.0015066300000000 ] - [ -0.0009205000000000, -0.0016420300000000, -0.0029850500000000 ] - [ 0.0005403700000000, -0.0001115200000000, -0.0003332500000000 ] - [ 0.0003124000000000, 0.0023373600000000, -0.0057009400000000 ] - [ 0.0004960800000000, 0.0000587500000000, 0.0006118900000000 ] - [ 0.0016881300000000, -0.0004454100000000, 0.0006431400000000 ] - [ -0.0968494000000000, -0.0205981200000000, 0.0851640500000000 ] - [ 0.0007952900000000, 0.0001656200000000, -0.0039278600000000 ] - [ -0.0276368500000000, 0.0024629800000000, -0.0186711900000000 ] - [ 0.0003755900000000, 0.0001227000000000, 0.0021515300000000 ] - [ -0.0014375600000000, -0.0000381100000000, -0.0016311000000000 ] - [ 0.0010272300000000, 0.0004237700000000, 0.0007171900000000 ] - [ -0.0001144200000000, 0.0008104900000000, 0.0021566300000000 ] - [ 0.0017386600000000, -0.0003169500000000, -0.0001269800000000 ] - [ -0.0023354800000000, -0.0000674500000000, 0.0000633100000000 ] - [ 0.0008768900000000, -0.0027009700000000, -0.0012497300000000 ] - [ 0.0016804600000000, -0.0006246000000000, 0.0004482200000000 ] - [ 0.0013880100000000, 0.0001785900000000, 0.0016687700000000 ] - [ 0.0014530400000000, 0.0000167600000000, -0.0000574200000000 ] - [ 0.0011353900000000, 0.0001218400000000, -0.0011122500000000 ] - [ 0.0012892400000000, 0.0002890200000000, 0.0002498600000000 ] - [ 0.0012283100000000, 0.0008266500000000, 0.0005929500000000 ] - [ 0.0005067700000000, -0.0018759000000000, 0.0033666400000000 ] - [ 0.0011943400000000, 0.0004305300000000, -0.0012976300000000 ] - [ -0.0010352200000000, -0.0002253700000000, -0.0002930600000000 ] - [ -0.0020770900000000, 0.0016583000000000, 0.0018711000000000 ] - [ 0.0038544000000000, -0.0007604200000000, 0.0092791900000000 ] - [ 0.1181549200000000, 0.0104920800000000, -0.0552083900000000 ] - [ 0.0009660300000000, 0.0005120900000000, 0.0023115300000000 ] - [ 0.0002150400000000, 0.0002705000000000, 0.0024487700000000 ] - [ -0.0048918200000000, -0.0032341200000000, 0.0030758800000000 ] - [ -0.0018648100000000, 0.0000518700000000, -0.0001208900000000 ] - [ -0.0007766600000000, -0.0006600200000000, -0.0011022800000000 ] - [ 0.0001344800000000, -0.0010321500000000, -0.0015154300000000 ] - [ 0.0004481500000000, 0.0002050400000000, 0.0000789700000000 ] - [ -0.0003698000000000, 0.0000401200000000, -0.0000326200000000 ] - [ 0.0000429500000000, -0.0003515300000000, 0.0008038900000000 ] - [ 0.0001454300000000, -0.0006374500000000, -0.0008056000000000 ] - [ -0.0018841900000000, 0.0000487400000000, -0.0011546800000000 ] - [ 0.0009866800000000, -0.0004026300000000, -0.0002178700000000 ] - [ 0.0054786000000000, 0.0064134500000000, 0.0008068000000000 ] - [ -0.0004890500000000, 0.0007872000000000, -0.0007284200000000 ] - [ -0.0002539200000000, 0.0001857900000000, -0.0009256900000000 ] - [ 0.0006964600000000, -0.0004204700000000, -0.0034560100000000 ] - [ -0.0008110000000000, 0.0006760000000000, 0.0007821600000000 ] - [ 0.0117872100000000, 0.0029930400000000, -0.0096178200000000 ] - [ -0.0001453100000000, 0.0000387100000000, -0.0006795200000000 ] - [ -0.0000896200000000, 0.0005634100000000, 0.0006803900000000 ] - [ 0.0002219600000000, -0.0007033800000000, 0.0015133800000000 ] - [ -0.0011084000000000, 0.0005198000000000, 0.0001330600000000 ] - [ -0.0011165600000000, -0.0004676200000000, 0.0003468200000000 ] - [ -0.0003277100000000, 0.0003647300000000, 0.0003321500000000 ] - [ -0.0032023300000000, -0.0000127700000000, -0.0079373000000000 ] - [ -0.0010311100000000, 0.0004432300000000, -0.0004281500000000 ] - [ -0.0011887200000000, 0.0005041500000000, 0.0005735100000000 ] - [ -0.0006245800000000, 0.0000602200000000, -0.0003367800000000 ] - [ -0.0009308000000000, -0.0003712800000000, -0.0003380700000000 ] - [ -0.0003897000000000, -0.0001657200000000, -0.0009847200000000 ] - [ -0.0018566000000000, 0.0000038200000000, -0.0003950900000000 ] - [ -0.0013867800000000, 0.0011265300000000, -0.0008637200000000 ] - [ -0.0010647200000000, -0.0005449800000000, 0.0010923200000000 ] - [ -0.0010993100000000, -0.0006289000000000, 0.0002973600000000 ] - [ -0.0012686200000000, 0.0000152400000000, -0.0003626300000000 ] - [ -0.0001175100000000, -0.0007591500000000, -0.0021561700000000 ] - [ -0.0002031500000000, -0.0000624900000000, -0.0004649400000000 ] - [ 0.0009793600000000, -0.0002374400000000, 0.0002055100000000 ] - [ -0.0006016400000000, -0.0000900600000000, 0.0019663300000000 ] - [ -0.0005143000000000, -0.0003938500000000, -0.0003983000000000 ] - [ -0.0013761000000000, -0.0002742800000000, 0.0000188700000000 ] - [ -0.0059243900000000, 0.0037145800000000, -0.0000469800000000 ] - [ -0.0002463900000000, 0.0002207100000000, 0.0002295200000000 ] - [ -0.0005670900000000, 0.0005428300000000, 0.0000495500000000 ] - [ -0.0010037500000000, -0.0001084900000000, -0.0007708900000000 ] - [ -0.0011663300000000, 0.0003736500000000, -0.0001802600000000 ] - [ 0.0003574600000000, 0.0001868500000000, -0.0001590200000000 ] - [ -0.0000399300000000, 0.0006738700000000, -0.0008304400000000 ] - [ -0.0003578800000000, -0.0005410200000000, -0.0005465300000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000433700000000, -0.0000412900000000, 0.0003611800000000 ] - [ 0.0001926800000000, 0.0011645900000000, -0.0008301800000000 ] - [ 0.0005669600000000, 0.0000108600000000, 0.0000582300000000 ] - [ -0.0000317400000000, -0.0000117300000000, -0.0000148900000000 ] - [ 0.0003975500000000, -0.0002336600000000, 0.0005543400000000 ] - [ 0.0003964900000000, 0.0008270200000000, 0.0003657700000000 ] - [ 0.0008987600000000, -0.0021672800000000, -0.0007797000000000 ] - [ -0.0007359500000000, 0.0002800300000000, 0.0000727800000000 ] - [ -0.0001211200000000, -0.0001914800000000, 0.0007103600000000 ] - [ 0.0003571800000000, 0.0003281100000000, -0.0002887800000000 ] - [ 0.0002036000000000, -0.0003504500000000, -0.0000540400000000 ] - [ -0.0007319200000000, 0.0012642400000000, 0.0002746700000000 ] - [ -0.0001688400000000, -0.0006838900000000, 0.0003394100000000 ] - [ -0.0004473100000000, -0.0001414800000000, 0.0005063200000000 ] - [ -0.0008034400000000, -0.0086458800000000, -0.0001900300000000 ] - [ -0.0000956900000000, -0.0000863200000000, 0.0002384900000000 ] - [ -0.0001905700000000, 0.0001269800000000, 0.0000129400000000 ] - [ 0.0211884800000000, 0.0256687400000000, -0.0219565700000000 ] - [ -0.0008935400000000, -0.0007374600000000, 0.0003211700000000 ] - [ -0.0026340400000000, 0.0155260500000000, -0.0072098000000000 ] - [ -0.0001315000000000, 0.0001185900000000, 0.0001136800000000 ] - [ -0.0001411600000000, 0.0005074300000000, 0.0013834500000000 ] - [ 0.0003595700000000, 0.0001794400000000, -0.0000432200000000 ] - [ -0.0000638000000000, -0.0013668700000000, -0.0004145800000000 ] - [ 0.0003631700000000, -0.0001702200000000, -0.0003557700000000 ] - [ -0.0022037800000000, -0.0001419500000000, 0.0020035600000000 ] - [ -0.0004838700000000, -0.0039402500000000, -0.0014667900000000 ] - [ 0.0002361400000000, -0.0001327500000000, -0.0000810900000000 ] - [ 0.0001804800000000, 0.0000125900000000, 0.0000290400000000 ] - [ 0.0000175800000000, -0.0000608400000000, 0.0000827700000000 ] - [ -0.0010128900000000, 0.0001502100000000, 0.0009842700000000 ] - [ 0.0005167200000000, 0.0001762300000000, -0.0002697000000000 ] - [ 0.0002738200000000, 0.0008738900000000, -0.0001627800000000 ] - [ 0.0003581700000000, 0.0017811500000000, -0.0006473300000000 ] - [ 0.0002461400000000, 0.0002035500000000, 0.0002746200000000 ] - [ 0.0002455800000000, 0.0000835200000000, -0.0005941300000000 ] - [ 0.0007145500000000, 0.0017588900000000, 0.0004085500000000 ] - [ -0.0004169700000000, -0.0007063100000000, 0.0070837400000000 ] - [ -0.0102057500000000, -0.0284694000000000, 0.0193563700000000 ] - [ 0.0001174500000000, 0.0001300300000000, -0.0000290500000000 ] - [ 0.0003885200000000, 0.0000024900000000, -0.0006550700000000 ] - [ 0.0010036700000000, 0.0007463300000000, -0.0009026700000000 ] - [ 0.0000896400000000, -0.0001535700000000, -0.0000839900000000 ] - [ -0.0000022400000000, -0.0005893800000000, 0.0004525300000000 ] - [ -0.0004288900000000, -0.0004668200000000, 0.0001548400000000 ] - [ -0.0006552900000000, -0.0000443400000000, -0.0005592200000000 ] - [ -0.0000810400000000, 0.0000466900000000, 0.0000313200000000 ] - [ 0.0007038900000000, -0.0000453200000000, 0.0000368600000000 ] - [ 0.0004037400000000, -0.0005429200000000, -0.0005099500000000 ] - [ -0.0001697500000000, -0.0000485600000000, 0.0001632700000000 ] - [ 0.0000494900000000, -0.0003158200000000, -0.0008712900000000 ] - [ -0.0073556000000000, -0.0075661100000000, 0.0063701700000000 ] - [ 0.0005559600000000, 0.0005965400000000, -0.0004033100000000 ] - [ 0.0000407900000000, -0.0000416400000000, -0.0005762800000000 ] - [ 0.0004622200000000, 0.0077242300000000, 0.0015849800000000 ] - [ -0.0000230500000000, 0.0003409600000000, -0.0000353400000000 ] - [ -0.0010678300000000, -0.0005753500000000, -0.0039535400000000 ] - [ -0.0000654200000000, 0.0000821100000000, -0.0003019800000000 ] - [ -0.0000224500000000, 0.0005511700000000, -0.0001659900000000 ] - [ 0.0001037100000000, -0.0005443500000000, -0.0009054900000000 ] - [ -0.0005718800000000, 0.0005245800000000, 0.0004067100000000 ] - [ -0.0002867900000000, -0.0001447000000000, 0.0005616800000000 ] - [ 0.0007874600000000, -0.0000259100000000, 0.0000076700000000 ] - [ 0.0055961900000000, -0.0017247100000000, 0.0057972800000000 ] - [ 0.0001869800000000, 0.0003597500000000, -0.0000796600000000 ] - [ -0.0002216500000000, 0.0001014000000000, 0.0005603600000000 ] - [ 0.0000628100000000, 0.0000625800000000, -0.0001567200000000 ] - [ -0.0002075900000000, -0.0001349800000000, 0.0002070600000000 ] - [ -0.0000442200000000, -0.0000596800000000, -0.0001881300000000 ] - [ -0.0006414900000000, -0.0000511300000000, -0.0001087100000000 ] - [ 0.0001227500000000, 0.0004440300000000, -0.0001341500000000 ] - [ 0.0003347400000000, -0.0007063800000000, 0.0000095700000000 ] - [ -0.0000095500000000, -0.0003491400000000, -0.0000921200000000 ] - [ -0.0007419800000000, 0.0000583700000000, -0.0002428900000000 ] - [ -0.0009415500000000, -0.0017821600000000, -0.0057972900000000 ] - [ 0.0005626500000000, -0.0000269100000000, 0.0002395500000000 ] - [ 0.0007034100000000, -0.0000287000000000, -0.0007833900000000 ] - [ -0.0000293800000000, 0.0001988100000000, 0.0005252600000000 ] - [ 0.0000437200000000, -0.0004069400000000, -0.0002192700000000 ] - [ -0.0005297900000000, -0.0005449800000000, 0.0004459900000000 ] - [ -0.0044891000000000, 0.0011462800000000, 0.0017295700000000 ] - [ 0.0005553100000000, -0.0001417800000000, -0.0008673100000000 ] - [ 0.0000267000000000, 0.0005591000000000, -0.0001083500000000 ] - [ -0.0001849300000000, 0.0008413900000000, 0.0004109800000000 ] - [ -0.0000821300000000, 0.0001304300000000, 0.0001615500000000 ] - [ -0.0000059000000000, -0.0002723200000000, -0.0013143800000000 ] - [ -0.0001280200000000, 0.0004763300000000, 0.0000949700000000 ] - [ -0.0000706600000000, -0.0005516100000000, -0.0000829700000000 ]- atom: 39 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000444900000000, 0.0000405400000000, -0.0003553200000000 ] - [ -0.0002024900000000, -0.0011621300000000, 0.0008114300000000 ] - [ -0.0005752200000000, -0.0000110300000000, -0.0000598000000000 ] - [ 0.0000286200000000, 0.0000105800000000, 0.0000138500000000 ] - [ -0.0007533600000000, -0.0004327300000000, -0.0001327900000000 ] - [ -0.0000348800000000, -0.0001714300000000, -0.0007550400000000 ] - [ -0.0005090600000000, 0.0014868100000000, 0.0003244000000000 ] - [ 0.0003549200000000, 0.0003831400000000, 0.0003545100000000 ] - [ -0.0002420600000000, -0.0004724900000000, -0.0002955300000000 ] - [ 0.0000039000000000, 0.0003303300000000, -0.0001331400000000 ] - [ 0.0001552200000000, -0.0003116200000000, -0.0003660300000000 ] - [ 0.0003633500000000, -0.0006004800000000, 0.0001430400000000 ] - [ 0.0006232300000000, 0.0009666300000000, -0.0005224500000000 ] - [ -0.0003198200000000, -0.0001674100000000, 0.0001500200000000 ] - [ 0.0014813600000000, 0.0083333400000000, -0.0004098700000000 ] - [ -0.0003492100000000, -0.0001830100000000, -0.0000370200000000 ] - [ -0.0002569900000000, 0.0001419200000000, 0.0001838400000000 ] - [ -0.0203053100000000, -0.0256453400000000, 0.0213002900000000 ] - [ 0.0008837600000000, 0.0008028800000000, -0.0003165900000000 ] - [ 0.0027902400000000, -0.0156910100000000, 0.0073722000000000 ] - [ -0.0006329300000000, 0.0001891300000000, 0.0005283000000000 ] - [ 0.0009055500000000, -0.0001952400000000, -0.0020195400000000 ] - [ 0.0000797500000000, 0.0000869200000000, -0.0001612700000000 ] - [ -0.0007016700000000, 0.0010569100000000, 0.0010689900000000 ] - [ 0.0003946600000000, -0.0001388900000000, -0.0002978100000000 ] - [ 0.0017871100000000, -0.0001251600000000, -0.0018196500000000 ] - [ 0.0000593300000000, 0.0042165800000000, 0.0016643100000000 ] - [ 0.0002010900000000, -0.0001340200000000, -0.0001244300000000 ] - [ -0.0001843800000000, 0.0000584300000000, -0.0000335500000000 ] - [ -0.0000231900000000, -0.0000124700000000, -0.0000816100000000 ] - [ 0.0002486000000000, 0.0001590200000000, -0.0003347500000000 ] - [ 0.0002406100000000, 0.0001307900000000, -0.0003852700000000 ] - [ -0.0013064000000000, 0.0002123500000000, 0.0010495500000000 ] - [ -0.0007561800000000, -0.0019673400000000, 0.0017712600000000 ] - [ 0.0010182600000000, -0.0000297600000000, 0.0000458100000000 ] - [ 0.0001606200000000, 0.0001167000000000, -0.0005443800000000 ] - [ -0.0003998100000000, -0.0008865800000000, -0.0006558600000000 ] - [ 0.0000274800000000, 0.0008980700000000, -0.0060245500000000 ] - [ 0.0098237600000000, 0.0283857700000000, -0.0194283000000000 ] - [ -0.0002733300000000, -0.0003897600000000, 0.0004111100000000 ] - [ -0.0002649400000000, -0.0001222600000000, 0.0003845000000000 ] - [ -0.0022459900000000, -0.0009321700000000, 0.0005805900000000 ] - [ 0.0000695800000000, -0.0001063100000000, -0.0003127600000000 ] - [ 0.0000084500000000, -0.0005275400000000, -0.0002407100000000 ] - [ 0.0001483700000000, -0.0003875300000000, 0.0000964200000000 ] - [ -0.0006164100000000, 0.0002121200000000, 0.0002436200000000 ] - [ -0.0000402200000000, 0.0000701600000000, 0.0002268900000000 ] - [ 0.0005664000000000, -0.0001248300000000, 0.0002725700000000 ] - [ 0.0006150100000000, -0.0005494900000000, -0.0003739200000000 ] - [ 0.0000482300000000, -0.0000701000000000, 0.0001005400000000 ] - [ 0.0002252000000000, -0.0005345300000000, 0.0006205500000000 ] - [ 0.0062986400000000, 0.0065103800000000, -0.0053989400000000 ] - [ 0.0004653800000000, 0.0004956200000000, -0.0004789600000000 ] - [ 0.0003612600000000, -0.0001593000000000, -0.0005599400000000 ] - [ -0.0004083100000000, -0.0065911200000000, -0.0017270400000000 ] - [ -0.0002521000000000, 0.0005092500000000, 0.0002759300000000 ] - [ 0.0008897300000000, 0.0008455900000000, 0.0043729600000000 ] - [ 0.0002175400000000, 0.0001741500000000, -0.0000976900000000 ] - [ 0.0000234800000000, 0.0005641300000000, 0.0003627800000000 ] - [ -0.0001056900000000, -0.0005716800000000, 0.0006896100000000 ] - [ -0.0004437900000000, 0.0005671300000000, 0.0004783600000000 ] - [ -0.0001117500000000, -0.0000559200000000, 0.0005764900000000 ] - [ 0.0004807200000000, 0.0001967500000000, 0.0003075100000000 ] - [ -0.0052526800000000, 0.0019284700000000, -0.0069574500000000 ] - [ 0.0000955800000000, 0.0004920900000000, -0.0001646200000000 ] - [ -0.0001739600000000, 0.0000957100000000, 0.0005756700000000 ] - [ 0.0000636400000000, 0.0000542700000000, -0.0001020000000000 ] - [ 0.0000584200000000, -0.0001221400000000, 0.0001939900000000 ] - [ 0.0001699200000000, -0.0000584500000000, -0.0000691300000000 ] - [ -0.0006216400000000, -0.0001231600000000, -0.0002054200000000 ] - [ 0.0000284000000000, -0.0007063800000000, -0.0002695700000000 ] - [ -0.0003341900000000, -0.0004113600000000, 0.0001942100000000 ] - [ -0.0002682900000000, -0.0005028600000000, 0.0003378800000000 ] - [ -0.0005212800000000, 0.0001122300000000, -0.0000694000000000 ] - [ 0.0008174200000000, 0.0019161200000000, 0.0061031100000000 ] - [ 0.0007071700000000, -0.0001437800000000, 0.0000736300000000 ] - [ 0.0003102200000000, -0.0010696600000000, -0.0001021600000000 ] - [ -0.0000957600000000, -0.0003207500000000, -0.0002614000000000 ] - [ 0.0002394500000000, -0.0004455600000000, -0.0000229500000000 ] - [ -0.0004842100000000, -0.0005487200000000, 0.0004403900000000 ] - [ 0.0054624600000000, -0.0000724400000000, -0.0026166200000000 ] - [ -0.0001540600000000, -0.0000587700000000, -0.0002706800000000 ] - [ -0.0000256000000000, 0.0005562000000000, -0.0000917700000000 ] - [ -0.0000914800000000, 0.0000088500000000, -0.0001674100000000 ] - [ -0.0000659600000000, 0.0001243500000000, 0.0002410100000000 ] - [ 0.0001560600000000, 0.0005299700000000, 0.0009215500000000 ] - [ 0.0001294900000000, 0.0006394900000000, 0.0001089500000000 ] - [ 0.0000724600000000, -0.0005651700000000, -0.0001174700000000 ]- atom: 39 displacement: [ -0.0030927296700892, 0.0000000000000000, 0.0095097330765774 ] forces: - [ 0.0005852000000000, 0.0001152600000000, -0.0026167200000000 ] - [ -0.0026478900000000, -0.0003786500000000, 0.0067247300000000 ] - [ -0.0030252600000000, 0.0001350000000000, -0.0012453100000000 ] - [ 0.0011959300000000, 0.0000680700000000, 0.0001675000000000 ] - [ -0.0035850200000000, -0.0008317900000000, -0.0024476600000000 ] - [ 0.0085665900000000, 0.0011749700000000, -0.0048533200000000 ] - [ -0.0083328400000000, 0.0027210600000000, -0.0023956400000000 ] - [ 0.0023977300000000, 0.0001468300000000, 0.0016401500000000 ] - [ 0.0002533300000000, -0.0007184100000000, -0.0038916400000000 ] - [ -0.0019020400000000, 0.0001516800000000, 0.0004323200000000 ] - [ 0.0001887100000000, -0.0002285800000000, -0.0012035000000000 ] - [ -0.0019719200000000, 0.0014490200000000, 0.0064574300000000 ] - [ 0.0044434700000000, 0.0006225800000000, -0.0061596500000000 ] - [ 0.0004291200000000, -0.0001218600000000, -0.0008167100000000 ] - [ 0.0035550300000000, 0.0000758200000000, 0.0088538200000000 ] - [ -0.0011486100000000, -0.0004833900000000, -0.0010420500000000 ] - [ -0.0005407400000000, 0.0001924600000000, 0.0006404500000000 ] - [ -0.0938368600000000, -0.0289445100000000, 0.1288116100000000 ] - [ 0.0074773100000000, -0.0002940500000000, -0.0100500700000000 ] - [ -0.0054583500000000, -0.0137072900000000, 0.0060728200000000 ] - [ -0.0025155900000000, 0.0005469100000000, 0.0013743800000000 ] - [ 0.0027211100000000, -0.0009906200000000, -0.0104624700000000 ] - [ -0.0008258300000000, -0.0002494300000000, -0.0007673300000000 ] - [ -0.0053634300000000, -0.0008188000000000, 0.0011266200000000 ] - [ 0.0001055400000000, -0.0002345200000000, 0.0000021900000000 ] - [ 0.0060046500000000, 0.0007476800000000, -0.0117076300000000 ] - [ 0.0084873700000000, -0.0041488900000000, 0.0079376300000000 ] - [ 0.0000554000000000, -0.0001437000000000, -0.0001554400000000 ] - [ -0.0013438500000000, 0.0002295600000000, -0.0003958700000000 ] - [ -0.0001703200000000, 0.0002104100000000, -0.0003210300000000 ] - [ 0.0029891400000000, 0.0001559800000000, -0.0027797500000000 ] - [ -0.0004506700000000, -0.0000163600000000, -0.0010834800000000 ] - [ -0.0034064200000000, -0.0018967100000000, 0.0033992200000000 ] - [ -0.0039738300000000, -0.0033794200000000, 0.0062191400000000 ] - [ 0.0035267700000000, -0.0003069100000000, 0.0001073300000000 ] - [ -0.0001045300000000, 0.0001355400000000, -0.0005330700000000 ] - [ -0.0029363300000000, 0.0013605600000000, -0.0020226300000000 ] - [ -0.0049267400000000, 0.0048232200000000, 0.0147008400000000 ] - [ 0.0895589300000000, 0.0223238100000000, -0.1869267500000000 ] - [ -0.0021363300000000, 0.0002098100000000, 0.0015610000000000 ] - [ -0.0022890200000000, 0.0005355000000000, 0.0063581100000000 ] - [ -0.0059531000000000, -0.0027600100000000, -0.0007545400000000 ] - [ 0.0001929000000000, 0.0002377500000000, -0.0009385000000000 ] - [ 0.0003736400000000, -0.0005260600000000, -0.0022496900000000 ] - [ 0.0024684500000000, -0.0003276500000000, 0.0000544900000000 ] - [ -0.0001046600000000, -0.0000647400000000, 0.0027893700000000 ] - [ -0.0000006600000000, 0.0001452500000000, 0.0008323800000000 ] - [ -0.0005521100000000, -0.0001720900000000, 0.0007446100000000 ] - [ 0.0012781900000000, -0.0005505600000000, 0.0001463600000000 ] - [ 0.0005870000000000, 0.0000043800000000, -0.0000297100000000 ] - [ 0.0006569900000000, -0.0004864900000000, 0.0042225900000000 ] - [ -0.0029379900000000, 0.0159599300000000, 0.0065386100000000 ] - [ 0.0003383800000000, 0.0002676800000000, -0.0007328300000000 ] - [ 0.0013315900000000, -0.0005567000000000, -0.0003849500000000 ] - [ 0.0023051700000000, 0.0008252000000000, -0.0103553400000000 ] - [ -0.0014557000000000, 0.0003095800000000, 0.0007710100000000 ] - [ 0.0057295600000000, -0.0093920400000000, 0.0193837700000000 ] - [ 0.0010226400000000, 0.0004795600000000, 0.0006978600000000 ] - [ 0.0000724600000000, 0.0005798800000000, 0.0020033200000000 ] - [ -0.0010223900000000, -0.0007962600000000, 0.0064797200000000 ] - [ 0.0000732600000000, 0.0006313000000000, 0.0007916400000000 ] - [ 0.0004100500000000, 0.0002294300000000, 0.0006544800000000 ] - [ -0.0004764200000000, 0.0006451400000000, 0.0011597600000000 ] - [ 0.0089685200000000, 0.0061904300000000, -0.0072097100000000 ] - [ 0.0004588000000000, 0.0003779800000000, -0.0006020200000000 ] - [ 0.0001944100000000, 0.0000585200000000, 0.0005373000000000 ] - [ 0.0000482300000000, 0.0000333200000000, -0.0001293700000000 ] - [ 0.0010292100000000, 0.0000701700000000, 0.0003512300000000 ] - [ 0.0007451800000000, -0.0000356900000000, 0.0004604900000000 ] - [ -0.0006235100000000, -0.0000631300000000, -0.0006689100000000 ] - [ -0.0034004300000000, 0.0019406900000000, -0.0038505500000000 ] - [ -0.0014679000000000, -0.0004515400000000, 0.0002593300000000 ] - [ -0.0012092500000000, -0.0008247900000000, 0.0013467300000000 ] - [ 0.0000038400000000, 0.0002186900000000, 0.0005243800000000 ] - [ 0.0023056200000000, 0.0054471600000000, 0.0240298500000000 ] - [ 0.0030311000000000, 0.0006129800000000, -0.0008594500000000 ] - [ -0.0001030000000000, -0.0034014100000000, 0.0028526100000000 ] - [ -0.0019754600000000, 0.0003068600000000, 0.0003010900000000 ] - [ 0.0006541700000000, -0.0005386700000000, 0.0006414100000000 ] - [ -0.0003530400000000, -0.0005541000000000, 0.0004535900000000 ] - [ -0.0036464600000000, 0.0008786300000000, -0.0080287600000000 ] - [ -0.0034651600000000, 0.0021407200000000, 0.0024276200000000 ] - [ -0.0001060700000000, 0.0005584200000000, -0.0002204800000000 ] - [ 0.0027477400000000, -0.0000056200000000, -0.0005283700000000 ] - [ -0.0001212900000000, 0.0000956200000000, 0.0004955300000000 ] - [ 0.0010130400000000, 0.0019965100000000, 0.0050752000000000 ] - [ 0.0007550600000000, 0.0005998100000000, 0.0014978300000000 ] - [ 0.0005304700000000, -0.0005718800000000, 0.0003094300000000 ]- atom: 39 displacement: [ 0.0030927296700892, 0.0000000000000000, -0.0095097330765774 ] forces: - [ -0.0005898700000000, -0.0001148600000000, 0.0026076800000000 ] - [ 0.0026801400000000, 0.0003787100000000, -0.0066989000000000 ] - [ 0.0030245200000000, -0.0001347600000000, 0.0012426200000000 ] - [ -0.0011924500000000, -0.0000686500000000, -0.0001641000000000 ] - [ 0.0031846100000000, 0.0001748900000000, 0.0028516000000000 ] - [ -0.0082012800000000, -0.0005272600000000, 0.0044301700000000 ] - [ 0.0086693800000000, -0.0033567200000000, 0.0020398500000000 ] - [ -0.0027704600000000, 0.0005028400000000, -0.0012398100000000 ] - [ -0.0006236700000000, 0.0000663400000000, 0.0042864000000000 ] - [ 0.0022863900000000, 0.0005028300000000, -0.0008380800000000 ] - [ 0.0002067900000000, -0.0004203900000000, 0.0008021900000000 ] - [ 0.0015738600000000, -0.0007875300000000, -0.0060415600000000 ] - [ -0.0040145600000000, -0.0003223500000000, 0.0059506000000000 ] - [ -0.0011936500000000, -0.0001845900000000, 0.0014608500000000 ] - [ -0.0027537400000000, -0.0003932600000000, -0.0096144700000000 ] - [ 0.0007099800000000, 0.0002145700000000, 0.0012476500000000 ] - [ 0.0001142600000000, 0.0000726400000000, -0.0004369500000000 ] - [ 0.0882652300000000, 0.0273502300000000, -0.1213072400000000 ] - [ -0.0074487600000000, 0.0003420800000000, 0.0100265900000000 ] - [ 0.0048242900000000, 0.0137432100000000, -0.0073818600000000 ] - [ 0.0017541800000000, -0.0002390200000000, -0.0007092000000000 ] - [ -0.0019617200000000, 0.0012956600000000, 0.0097650200000000 ] - [ 0.0012615300000000, 0.0005180900000000, 0.0005642100000000 ] - [ 0.0046056500000000, 0.0004848700000000, -0.0004764200000000 ] - [ 0.0006606300000000, -0.0000728600000000, -0.0006522100000000 ] - [ -0.0064211000000000, -0.0010240200000000, 0.0118864400000000 ] - [ -0.0088985200000000, 0.0044324200000000, -0.0076832300000000 ] - [ 0.0003848200000000, -0.0001251900000000, -0.0000473900000000 ] - [ 0.0013482600000000, -0.0001571000000000, 0.0004061500000000 ] - [ 0.0001695900000000, -0.0002821100000000, 0.0003174900000000 ] - [ -0.0037361900000000, 0.0001498500000000, 0.0034343900000000 ] - [ 0.0012174700000000, 0.0003230600000000, 0.0004338100000000 ] - [ 0.0023796000000000, 0.0029596000000000, -0.0024764200000000 ] - [ 0.0035778400000000, 0.0032034400000000, -0.0050670300000000 ] - [ -0.0022527400000000, 0.0004802900000000, 0.0001957900000000 ] - [ 0.0004938200000000, 0.0000566200000000, -0.0005969400000000 ] - [ 0.0032212500000000, -0.0005126800000000, 0.0017953800000000 ] - [ 0.0045454000000000, -0.0047602100000000, -0.0138765700000000 ] - [ -0.0828923200000000, -0.0207940600000000, 0.1800009900000000 ] - [ 0.0019896800000000, -0.0004715800000000, -0.0011543200000000 ] - [ 0.0024300800000000, -0.0006545000000000, -0.0066183700000000 ] - [ 0.0047293600000000, 0.0026275800000000, 0.0004577600000000 ] - [ -0.0000475000000000, -0.0004963900000000, 0.0005471900000000 ] - [ -0.0003818000000000, -0.0005936200000000, 0.0024341100000000 ] - [ -0.0027418800000000, -0.0005297300000000, 0.0001774600000000 ] - [ -0.0011481700000000, 0.0002434400000000, -0.0030946900000000 ] - [ -0.0001345700000000, -0.0000282700000000, -0.0005648000000000 ] - [ 0.0018142200000000, -0.0000022400000000, -0.0004242500000000 ] - [ -0.0002590900000000, -0.0005252300000000, -0.0010382600000000 ] - [ -0.0007377200000000, -0.0001211600000000, 0.0002882600000000 ] - [ -0.0003643600000000, -0.0003787200000000, -0.0044475800000000 ] - [ 0.0018392800000000, -0.0169007100000000, -0.0055285100000000 ] - [ 0.0006778400000000, 0.0008103700000000, -0.0001572300000000 ] - [ -0.0009397900000000, 0.0003639600000000, -0.0007485700000000 ] - [ -0.0023331700000000, 0.0002824700000000, 0.0101437800000000 ] - [ 0.0011749800000000, 0.0005445100000000, -0.0005191900000000 ] - [ -0.0058078500000000, 0.0094681300000000, -0.0185520200000000 ] - [ -0.0008648100000000, -0.0002234300000000, -0.0010975000000000 ] - [ -0.0000712300000000, 0.0005387800000000, -0.0018106900000000 ] - [ 0.0010240000000000, -0.0003246600000000, -0.0066425200000000 ] - [ -0.0010923200000000, 0.0004455300000000, 0.0000999000000000 ] - [ -0.0008033600000000, -0.0004252300000000, 0.0004764700000000 ] - [ 0.0017328200000000, -0.0004694400000000, -0.0008442900000000 ] - [ -0.0085114400000000, -0.0060254800000000, 0.0062004200000000 ] - [ -0.0001760500000000, 0.0004749200000000, 0.0003539800000000 ] - [ -0.0005854100000000, 0.0001345500000000, 0.0005956000000000 ] - [ 0.0000861200000000, 0.0000835900000000, -0.0001357700000000 ] - [ -0.0011857000000000, -0.0003258500000000, 0.0000460600000000 ] - [ -0.0006093600000000, -0.0000824300000000, -0.0007289500000000 ] - [ -0.0006396000000000, -0.0001101600000000, 0.0003518000000000 ] - [ 0.0035409600000000, -0.0021930900000000, 0.0034439100000000 ] - [ 0.0014625200000000, -0.0006673300000000, -0.0000796300000000 ] - [ 0.0009221000000000, -0.0000300500000000, -0.0011008000000000 ] - [ -0.0012676500000000, -0.0000450300000000, -0.0008399300000000 ] - [ -0.0024703300000000, -0.0053253500000000, -0.0238394300000000 ] - [ -0.0017674800000000, -0.0007847000000000, 0.0011755200000000 ] - [ 0.0011172600000000, 0.0023263900000000, -0.0037431000000000 ] - [ 0.0018339100000000, -0.0004198100000000, -0.0000453500000000 ] - [ -0.0003724500000000, -0.0003171800000000, -0.0008879200000000 ] - [ -0.0006663300000000, -0.0005209600000000, 0.0004370300000000 ] - [ 0.0046767100000000, 0.0001810800000000, 0.0071038600000000 ] - [ 0.0038410300000000, -0.0023238100000000, -0.0035543800000000 ] - [ 0.0001054200000000, 0.0005604300000000, 0.0000324800000000 ] - [ -0.0030328100000000, 0.0008713100000000, 0.0007790600000000 ] - [ -0.0000384000000000, 0.0001602700000000, -0.0000988500000000 ] - [ -0.0008689000000000, -0.0017460300000000, -0.0054804300000000 ] - [ -0.0007571300000000, 0.0005173900000000, -0.0013081200000000 ] - [ -0.0005300900000000, -0.0005471800000000, -0.0004966800000000 ]- atom: 40 displacement: [ 0.0099997622494795, 0.0000000000000000, -0.0000689561736544 ] forces: - [ 0.0022273600000000, 0.0002498000000000, 0.0029584100000000 ] - [ 0.0014171700000000, -0.0000497200000000, -0.0006653400000000 ] - [ -0.0027353100000000, 0.0001965300000000, -0.0001033500000000 ] - [ -0.0013903000000000, -0.0000871300000000, -0.0009687500000000 ] - [ -0.0010377900000000, -0.0000776500000000, 0.0029380300000000 ] - [ 0.0143989600000000, -0.0042394200000000, -0.0021093800000000 ] - [ 0.0031669400000000, -0.0006422100000000, 0.0019337600000000 ] - [ -0.0027700100000000, 0.0012388000000000, -0.0067532600000000 ] - [ -0.0049088200000000, 0.0002157000000000, -0.0028460300000000 ] - [ -0.0030890400000000, 0.0000717500000000, -0.0004264700000000 ] - [ -0.0027633000000000, -0.0000475600000000, -0.0017027800000000 ] - [ -0.0020328100000000, 0.0005068900000000, 0.0003014100000000 ] - [ 0.1536550100000000, 0.0262805600000000, 0.0800629500000000 ] - [ -0.0029887200000000, -0.0016094300000000, 0.0006156800000000 ] - [ 0.0113589700000000, -0.0006537100000000, -0.0010386000000000 ] - [ -0.0030388100000000, -0.0011495100000000, -0.0002835800000000 ] - [ -0.0016266500000000, 0.0005448600000000, -0.0018414800000000 ] - [ 0.0016696600000000, -0.0007668400000000, 0.0018938300000000 ] - [ 0.0029545500000000, 0.0002321600000000, -0.0053100100000000 ] - [ 0.0000904100000000, -0.0012728000000000, 0.0054644600000000 ] - [ -0.0003854100000000, 0.0001425600000000, 0.0003594500000000 ] - [ 0.0034438900000000, 0.0003751200000000, 0.0044267200000000 ] - [ -0.0020221400000000, -0.0005323500000000, -0.0006603300000000 ] - [ -0.0028421100000000, -0.0001428200000000, 0.0023886700000000 ] - [ -0.0013906700000000, 0.0001060700000000, -0.0011441900000000 ] - [ -0.0050840900000000, -0.0048398700000000, 0.0024380300000000 ] - [ 0.0007115400000000, 0.0000670600000000, 0.0003096100000000 ] - [ -0.0013791700000000, 0.0004435800000000, -0.0018300500000000 ] - [ -0.0018522000000000, -0.0001335900000000, -0.0005336600000000 ] - [ -0.0030344400000000, -0.0000915200000000, -0.0016856200000000 ] - [ -0.0009063200000000, 0.0002428600000000, -0.0021436900000000 ] - [ -0.0016751400000000, -0.0001377200000000, -0.0007702700000000 ] - [ -0.0025741600000000, 0.0132037800000000, -0.0013373500000000 ] - [ -0.0027728200000000, -0.0018084000000000, 0.0011746400000000 ] - [ 0.0001369900000000, -0.0000608400000000, -0.0002134300000000 ] - [ 0.0018659600000000, 0.0011858500000000, 0.0002288200000000 ] - [ -0.0037014500000000, 0.0014010000000000, 0.0060731300000000 ] - [ 0.0010965000000000, -0.0032675000000000, -0.0038163400000000 ] - [ -0.0009829400000000, 0.0002538300000000, -0.0026546600000000 ] - [ -0.1697832000000000, -0.0436884100000000, -0.0845591900000000 ] - [ -0.0117295800000000, 0.0009001400000000, 0.0019600200000000 ] - [ -0.0046249500000000, 0.0005320300000000, 0.0035339200000000 ] - [ 0.0008195900000000, -0.0005351000000000, 0.0013917900000000 ] - [ -0.0002207300000000, -0.0005451300000000, 0.0013061400000000 ] - [ -0.0006813900000000, -0.0001868700000000, -0.0002367900000000 ] - [ -0.0020886400000000, -0.0000859000000000, -0.0025622200000000 ] - [ 0.0018911500000000, 0.0000468700000000, 0.0009041300000000 ] - [ 0.0071781000000000, 0.0044659000000000, 0.0030212700000000 ] - [ 0.0015380500000000, 0.0001843100000000, -0.0004600800000000 ] - [ 0.0001573200000000, -0.0001968000000000, 0.0011902200000000 ] - [ -0.0010409400000000, 0.0002277400000000, -0.0027697800000000 ] - [ -0.0017455200000000, -0.0004865200000000, -0.0000875100000000 ] - [ 0.0015751800000000, 0.0005800300000000, 0.0006702700000000 ] - [ 0.0012954400000000, -0.0005193100000000, -0.0008421200000000 ] - [ -0.0017247200000000, 0.0003785000000000, -0.0006836200000000 ] - [ 0.0026232500000000, -0.0023437000000000, 0.0019595600000000 ] - [ -0.0017781800000000, 0.0005476900000000, -0.0012441100000000 ] - [ 0.0038038300000000, -0.0001820200000000, -0.0015627300000000 ] - [ 0.0008780300000000, 0.0003550600000000, -0.0022266800000000 ] - [ -0.0021290300000000, 0.0029131500000000, -0.0065455100000000 ] - [ 0.0008081500000000, 0.0009488300000000, 0.0008664900000000 ] - [ 0.0011331800000000, 0.0004973400000000, 0.0007690700000000 ] - [ 0.0017730400000000, 0.0002240000000000, 0.0013154500000000 ] - [ 0.0009966700000000, 0.0007344200000000, -0.0016085700000000 ] - [ 0.0014089400000000, 0.0004834300000000, 0.0002743000000000 ] - [ 0.0016538900000000, -0.0006169000000000, 0.0006736400000000 ] - [ 0.0009271000000000, -0.0000777100000000, 0.0013138600000000 ] - [ 0.0016920500000000, 0.0002138200000000, 0.0007165100000000 ] - [ 0.0011541200000000, -0.0000479300000000, 0.0001770300000000 ] - [ 0.0006307300000000, -0.0002432600000000, 0.0001246300000000 ] - [ 0.0003514100000000, -0.0001356400000000, -0.0003450600000000 ] - [ 0.0002747200000000, -0.0004731300000000, 0.0012916400000000 ] - [ 0.0008682000000000, -0.0006111100000000, 0.0012248100000000 ] - [ 0.0013425900000000, 0.0002527900000000, 0.0003435100000000 ] - [ 0.0013732300000000, 0.0000107500000000, -0.0030137400000000 ] - [ 0.0023152700000000, 0.0002995900000000, -0.0000861800000000 ] - [ 0.0061487000000000, 0.0082508000000000, 0.0061128000000000 ] - [ -0.0003316200000000, -0.0001309100000000, 0.0009981600000000 ] - [ 0.0019272100000000, -0.0004349900000000, 0.0004651900000000 ] - [ 0.0005577300000000, -0.0005697400000000, 0.0012166100000000 ] - [ 0.0004088300000000, 0.0006425800000000, -0.0011462400000000 ] - [ -0.0009438100000000, 0.0002416300000000, 0.0021914000000000 ] - [ 0.0006432500000000, 0.0005975100000000, 0.0005315000000000 ] - [ 0.0015116000000000, 0.0001554100000000, -0.0001095300000000 ] - [ 0.0014297800000000, -0.0003076100000000, 0.0011991300000000 ] - [ 0.0039172000000000, 0.0023406500000000, 0.0010941300000000 ] - [ 0.0016889100000000, 0.0006358100000000, -0.0011920600000000 ] - [ 0.0009165800000000, -0.0005902500000000, -0.0002844300000000 ]- atom: 40 displacement: [ -0.0099997622494795, 0.0000000000000000, 0.0000689561736544 ] forces: - [ -0.0018836800000000, -0.0003196400000000, -0.0031830400000000 ] - [ -0.0014083200000000, 0.0000522000000000, 0.0006861600000000 ] - [ 0.0027359000000000, -0.0001966500000000, 0.0001003900000000 ] - [ 0.0013859300000000, 0.0000839200000000, 0.0009690100000000 ] - [ 0.0006374400000000, -0.0005302800000000, -0.0025105900000000 ] - [ -0.0139305400000000, 0.0048094600000000, 0.0016758800000000 ] - [ -0.0027690500000000, 0.0000380000000000, -0.0023047100000000 ] - [ 0.0023870800000000, -0.0006309800000000, 0.0071349800000000 ] - [ 0.0045273200000000, -0.0008269400000000, 0.0032626100000000 ] - [ 0.0034914300000000, 0.0005395500000000, 0.0000175200000000 ] - [ 0.0031740000000000, -0.0005571500000000, 0.0012927600000000 ] - [ 0.0016155400000000, 0.0001031100000000, 0.0001051500000000 ] - [ -0.1591092000000000, -0.0281997700000000, -0.0853059800000000 ] - [ 0.0022016900000000, 0.0013164800000000, 0.0000005700000000 ] - [ -0.0105927000000000, 0.0003459000000000, 0.0005926500000000 ] - [ 0.0026084400000000, 0.0008407600000000, 0.0004563800000000 ] - [ 0.0012089100000000, -0.0002454400000000, 0.0020178500000000 ] - [ -0.0012571300000000, 0.0004640900000000, -0.0020605900000000 ] - [ -0.0029752700000000, -0.0001594800000000, 0.0053168900000000 ] - [ -0.0001062200000000, 0.0012338900000000, -0.0054750300000000 ] - [ -0.0004231400000000, 0.0001479600000000, 0.0002792200000000 ] - [ -0.0026177500000000, -0.0000719100000000, -0.0050814300000000 ] - [ 0.0024330400000000, 0.0008302600000000, 0.0004853900000000 ] - [ 0.0020327500000000, -0.0001537600000000, -0.0017824700000000 ] - [ 0.0022003600000000, -0.0004006000000000, 0.0005214300000000 ] - [ 0.0046827600000000, 0.0045270600000000, -0.0022907400000000 ] - [ -0.0011393200000000, 0.0002362700000000, -0.0001344800000000 ] - [ 0.0018036500000000, -0.0007444400000000, 0.0016534700000000 ] - [ 0.0018511100000000, 0.0001898200000000, 0.0005411700000000 ] - [ 0.0030333700000000, 0.0000413400000000, 0.0016708600000000 ] - [ 0.0000907100000000, 0.0000527100000000, 0.0027777000000000 ] - [ 0.0024870700000000, 0.0004323200000000, 0.0001510100000000 ] - [ 0.0015985400000000, -0.0123251100000000, 0.0022826800000000 ] - [ 0.0024373500000000, 0.0016717200000000, -0.0000803600000000 ] - [ 0.0011141700000000, 0.0002145800000000, 0.0005128500000000 ] - [ -0.0015339800000000, -0.0010499200000000, -0.0013258300000000 ] - [ 0.0039168500000000, -0.0005628700000000, -0.0063568800000000 ] - [ -0.0014707200000000, 0.0034605700000000, 0.0049771100000000 ] - [ 0.0011707100000000, -0.0001367400000000, 0.0023745300000000 ] - [ 0.1751104600000000, 0.0459438400000000, 0.0901098100000000 ] - [ 0.0120800900000000, -0.0010034700000000, -0.0021857100000000 ] - [ 0.0033580100000000, -0.0006909500000000, -0.0038787200000000 ] - [ -0.0007097600000000, 0.0002974400000000, -0.0017995800000000 ] - [ 0.0002141900000000, -0.0005751100000000, -0.0011169800000000 ] - [ 0.0004047600000000, -0.0006539400000000, 0.0004721800000000 ] - [ 0.0008208100000000, 0.0002213600000000, 0.0022436300000000 ] - [ -0.0020603800000000, 0.0000699500000000, -0.0006186600000000 ] - [ -0.0058731800000000, -0.0045763200000000, -0.0026727500000000 ] - [ -0.0005199300000000, -0.0011953200000000, -0.0004599000000000 ] - [ -0.0003345400000000, 0.0000822500000000, -0.0009199900000000 ] - [ 0.0013065500000000, -0.0010617000000000, 0.0025145800000000 ] - [ 0.0007313800000000, -0.0005299200000000, 0.0010028300000000 ] - [ -0.0005631300000000, 0.0004432300000000, -0.0015841900000000 ] - [ -0.0009566800000000, 0.0003819700000000, -0.0002618900000000 ] - [ 0.0017212800000000, 0.0007362500000000, 0.0004338700000000 ] - [ -0.0029185000000000, 0.0031514300000000, -0.0016957300000000 ] - [ 0.0016544800000000, -0.0003076600000000, 0.0016439200000000 ] - [ -0.0036494500000000, 0.0004162400000000, 0.0011372800000000 ] - [ -0.0008780600000000, 0.0007618600000000, 0.0024244000000000 ] - [ 0.0020921800000000, -0.0040546000000000, 0.0064040700000000 ] - [ -0.0018234900000000, 0.0000742600000000, 0.0000503800000000 ] - [ -0.0014730700000000, -0.0006348100000000, 0.0003302800000000 ] - [ -0.0005226500000000, -0.0000635700000000, -0.0010092100000000 ] - [ -0.0006515600000000, -0.0005981400000000, 0.0005096600000000 ] - [ -0.0011337800000000, 0.0003568100000000, -0.0005194500000000 ] - [ -0.0019931100000000, 0.0007569400000000, 0.0004308300000000 ] - [ -0.0007536800000000, 0.0001915600000000, -0.0015842800000000 ] - [ -0.0018122100000000, -0.0004526700000000, -0.0003068700000000 ] - [ -0.0009800200000000, -0.0000690500000000, -0.0004564600000000 ] - [ -0.0018847700000000, 0.0000868600000000, -0.0004319700000000 ] - [ -0.0002221800000000, -0.0001078700000000, -0.0000589300000000 ] - [ -0.0002720300000000, -0.0006449900000000, -0.0011028000000000 ] - [ -0.0011347100000000, -0.0002217400000000, -0.0009795400000000 ] - [ -0.0025996700000000, -0.0000964400000000, -0.0006518700000000 ] - [ -0.0015486400000000, 0.0001075200000000, 0.0033138000000000 ] - [ -0.0010614400000000, -0.0004605600000000, 0.0003976300000000 ] - [ -0.0052035200000000, -0.0093433200000000, -0.0070952100000000 ] - [ 0.0001633100000000, 0.0000112500000000, -0.0007160700000000 ] - [ -0.0016567800000000, -0.0004041900000000, -0.0007136900000000 ] - [ -0.0015756400000000, -0.0004494700000000, -0.0003012400000000 ] - [ 0.0006114100000000, 0.0003733800000000, 0.0002293200000000 ] - [ 0.0012910800000000, -0.0003848700000000, -0.0033135300000000 ] - [ -0.0006454300000000, 0.0005222700000000, -0.0007307000000000 ] - [ -0.0017841600000000, 0.0006854800000000, 0.0003592200000000 ] - [ -0.0015524900000000, 0.0005464000000000, -0.0007906800000000 ] - [ -0.0038066900000000, -0.0021107900000000, -0.0015013500000000 ] - [ -0.0016950800000000, 0.0004814600000000, 0.0014040000000000 ] - [ -0.0009187000000000, -0.0005288900000000, 0.0000821300000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007320300000000, 0.0018734300000000, 0.0006893600000000 ] - [ 0.0002490100000000, -0.0003807100000000, -0.0007455700000000 ] - [ -0.0007285700000000, 0.0000705300000000, 0.0001589400000000 ] - [ -0.0004426400000000, -0.0000318100000000, -0.0003679500000000 ] - [ -0.0006518100000000, -0.0003975500000000, 0.0006140500000000 ] - [ 0.0030017100000000, 0.0097954600000000, 0.0044743400000000 ] - [ 0.0012401600000000, -0.0004840400000000, 0.0000897300000000 ] - [ -0.0003541500000000, 0.0014321900000000, -0.0001425600000000 ] - [ -0.0014040200000000, -0.0006440800000000, 0.0000202800000000 ] - [ -0.0004087800000000, 0.0002722700000000, -0.0002131200000000 ] - [ -0.0007093400000000, -0.0002317800000000, -0.0006614000000000 ] - [ -0.0001702100000000, 0.0003515000000000, -0.0000696300000000 ] - [ 0.0231629400000000, 0.0289478300000000, 0.0166725500000000 ] - [ -0.0020881600000000, -0.0012486500000000, 0.0006383100000000 ] - [ 0.0031942500000000, 0.0037230300000000, 0.0028213200000000 ] - [ -0.0003999300000000, -0.0001489600000000, 0.0002781400000000 ] - [ -0.0007259800000000, 0.0003158500000000, -0.0005495100000000 ] - [ 0.0009863500000000, -0.0002566900000000, -0.0002028100000000 ] - [ -0.0011428600000000, 0.0009067100000000, -0.0053885300000000 ] - [ 0.0017379500000000, -0.0024435800000000, 0.0025412800000000 ] - [ -0.0003551200000000, 0.0001621500000000, -0.0000630600000000 ] - [ 0.0002612800000000, 0.0003704100000000, 0.0043041500000000 ] - [ -0.0002083600000000, 0.0000286100000000, -0.0002061500000000 ] - [ -0.0004452600000000, -0.0000393300000000, 0.0008913700000000 ] - [ -0.0000081600000000, -0.0000916100000000, -0.0005422700000000 ] - [ -0.0051141100000000, -0.0025660400000000, -0.0023893400000000 ] - [ 0.0005841800000000, -0.0000605800000000, -0.0007969600000000 ] - [ -0.0003148700000000, 0.0000447200000000, -0.0005860100000000 ] - [ -0.0004665500000000, -0.0000153800000000, -0.0003069500000000 ] - [ -0.0008512900000000, -0.0001596500000000, 0.0000227500000000 ] - [ -0.0007330800000000, 0.0003113100000000, -0.0005158000000000 ] - [ -0.0001228400000000, 0.0000599400000000, -0.0003931400000000 ] - [ 0.0179951600000000, 0.0172798800000000, 0.0063252900000000 ] - [ -0.0015317400000000, -0.0011736000000000, 0.0015743200000000 ] - [ 0.0005242000000000, 0.0000683800000000, 0.0001399200000000 ] - [ 0.0008767100000000, 0.0005169100000000, -0.0003194500000000 ] - [ -0.0004574600000000, -0.0016553300000000, 0.0059583800000000 ] - [ -0.0087226600000000, 0.0039910200000000, 0.0026568500000000 ] - [ -0.0005796900000000, 0.0003185800000000, 0.0000211200000000 ] - [ -0.0450621400000000, -0.0714511600000000, -0.0403707600000000 ] - [ 0.0030055400000000, -0.0007353700000000, 0.0108068200000000 ] - [ -0.0020833100000000, 0.0048048700000000, -0.0003020000000000 ] - [ 0.0004895800000000, -0.0001848700000000, 0.0002788600000000 ] - [ 0.0000341600000000, -0.0006054900000000, 0.0007219100000000 ] - [ -0.0002342800000000, -0.0002997800000000, 0.0001809500000000 ] - [ -0.0001058600000000, 0.0012323900000000, -0.0009145000000000 ] - [ 0.0001139900000000, 0.0000332800000000, -0.0002027000000000 ] - [ 0.0057532800000000, 0.0001506700000000, 0.0008703600000000 ] - [ 0.0006938800000000, -0.0005286200000000, -0.0004130400000000 ] - [ 0.0000262700000000, -0.0001038800000000, 0.0005354400000000 ] - [ 0.0005654000000000, -0.0012795500000000, -0.0006999100000000 ] - [ -0.0010436400000000, -0.0002247700000000, 0.0005890500000000 ] - [ 0.0008765800000000, 0.0005197800000000, -0.0001163200000000 ] - [ 0.0004134700000000, -0.0001611500000000, -0.0005481400000000 ] - [ -0.0010606100000000, 0.0004337400000000, -0.0004717400000000 ] - [ 0.0012214800000000, 0.0035360900000000, -0.0004550000000000 ] - [ -0.0004974000000000, 0.0000969400000000, -0.0001065700000000 ] - [ -0.0002365900000000, 0.0004186200000000, 0.0000079200000000 ] - [ 0.0003250300000000, 0.0004982400000000, -0.0008288000000000 ] - [ 0.0021851400000000, 0.0055255100000000, -0.0100029900000000 ] - [ -0.0002751400000000, 0.0005822900000000, 0.0004740700000000 ] - [ 0.0001514200000000, 0.0000464500000000, 0.0006567400000000 ] - [ 0.0010267200000000, 0.0000623400000000, 0.0004315800000000 ] - [ -0.0007381100000000, 0.0001193200000000, -0.0003553600000000 ] - [ 0.0003648900000000, 0.0004683400000000, 0.0000038200000000 ] - [ 0.0002349900000000, -0.0000648300000000, 0.0005328300000000 ] - [ 0.0003164300000000, 0.0000508300000000, 0.0001624600000000 ] - [ 0.0002725700000000, -0.0000767500000000, 0.0002823200000000 ] - [ 0.0003177800000000, -0.0000542300000000, -0.0000129400000000 ] - [ -0.0003873800000000, -0.0001349700000000, -0.0000609500000000 ] - [ 0.0000805200000000, -0.0002451300000000, 0.0001323400000000 ] - [ 0.0000457000000000, -0.0005396400000000, 0.0006875600000000 ] - [ 0.0002632900000000, -0.0004399000000000, 0.0004616000000000 ] - [ -0.0000733300000000, 0.0001876300000000, -0.0000579800000000 ] - [ 0.0011611900000000, 0.0006306200000000, -0.0016611500000000 ] - [ 0.0008162700000000, -0.0000997500000000, 0.0000697300000000 ] - [ 0.0011717700000000, -0.0014449900000000, 0.0001401300000000 ] - [ -0.0001097400000000, -0.0004629500000000, 0.0021047800000000 ] - [ 0.0006168700000000, -0.0004433800000000, -0.0000127200000000 ] - [ -0.0001765500000000, -0.0005678000000000, 0.0007063100000000 ] - [ 0.0002573500000000, 0.0008779000000000, -0.0002085900000000 ] - [ 0.0006112700000000, -0.0002376000000000, 0.0000202600000000 ] - [ 0.0001745800000000, 0.0005665300000000, 0.0001148600000000 ] - [ 0.0000270600000000, 0.0004289300000000, 0.0000364800000000 ] - [ 0.0003710700000000, -0.0000006600000000, 0.0004722100000000 ] - [ 0.0023002000000000, 0.0002932200000000, 0.0005856100000000 ] - [ 0.0002054500000000, 0.0005819400000000, -0.0004764600000000 ] - [ 0.0001846200000000, -0.0005705600000000, -0.0002205700000000 ]- atom: 40 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007210300000000, -0.0018652800000000, -0.0006602100000000 ] - [ -0.0002421000000000, 0.0003815300000000, 0.0007292200000000 ] - [ 0.0007146700000000, -0.0000698600000000, -0.0001565900000000 ] - [ 0.0004297100000000, 0.0000309300000000, 0.0003573000000000 ] - [ 0.0002824700000000, -0.0002616400000000, -0.0001830900000000 ] - [ -0.0024285100000000, -0.0079193500000000, -0.0045430200000000 ] - [ -0.0008522300000000, -0.0001686100000000, -0.0005048000000000 ] - [ -0.0000118000000000, -0.0007845000000000, 0.0005555900000000 ] - [ 0.0010038300000000, -0.0000003900000000, 0.0003843300000000 ] - [ 0.0007585700000000, 0.0003757400000000, -0.0002040000000000 ] - [ 0.0010486700000000, -0.0004193500000000, 0.0002311900000000 ] - [ -0.0001987300000000, 0.0003021400000000, 0.0004857300000000 ] - [ -0.0227771200000000, -0.0285269800000000, -0.0170026400000000 ] - [ 0.0012871200000000, 0.0009464000000000, 0.0000282700000000 ] - [ -0.0023629400000000, -0.0040554300000000, -0.0034073400000000 ] - [ -0.0000461000000000, -0.0001191900000000, -0.0000702100000000 ] - [ 0.0002742900000000, -0.0000416900000000, 0.0007326000000000 ] - [ -0.0005315300000000, -0.0000175700000000, -0.0000003500000000 ] - [ 0.0011455600000000, -0.0008081600000000, 0.0052821900000000 ] - [ -0.0017029800000000, 0.0023607700000000, -0.0025289100000000 ] - [ -0.0004110100000000, 0.0001445800000000, 0.0007044500000000 ] - [ 0.0005093600000000, -0.0000570200000000, -0.0048811700000000 ] - [ 0.0006349700000000, 0.0002375600000000, 0.0000017600000000 ] - [ -0.0003312600000000, -0.0002656000000000, -0.0002187800000000 ] - [ 0.0007614300000000, -0.0002126800000000, -0.0001155800000000 ] - [ 0.0046975300000000, 0.0022548300000000, 0.0026884000000000 ] - [ -0.0010041800000000, 0.0003258000000000, 0.0009795800000000 ] - [ 0.0007391400000000, -0.0003098000000000, 0.0003701600000000 ] - [ 0.0004535400000000, 0.0000818100000000, 0.0002993900000000 ] - [ 0.0008276200000000, 0.0000890800000000, -0.0000237500000000 ] - [ -0.0000435800000000, -0.0000037900000000, 0.0011467600000000 ] - [ 0.0008731200000000, 0.0002444100000000, -0.0002602900000000 ] - [ -0.0194184400000000, -0.0163696200000000, -0.0055673100000000 ] - [ 0.0011094100000000, 0.0009602600000000, -0.0004279900000000 ] - [ 0.0007359000000000, 0.0000986800000000, 0.0001760500000000 ] - [ -0.0004642300000000, -0.0003126100000000, -0.0008114400000000 ] - [ 0.0007111800000000, 0.0024396900000000, -0.0061469500000000 ] - [ 0.0082167300000000, -0.0037992400000000, -0.0014929700000000 ] - [ 0.0006960000000000, -0.0001991000000000, -0.0002801400000000 ] - [ 0.0450700400000000, 0.0698004900000000, 0.0403749100000000 ] - [ -0.0029006800000000, 0.0006826500000000, -0.0109449300000000 ] - [ 0.0007849400000000, -0.0049029200000000, 0.0000799500000000 ] - [ -0.0003254500000000, -0.0000743500000000, -0.0006655000000000 ] - [ -0.0000371300000000, -0.0005118400000000, -0.0005061800000000 ] - [ -0.0000497900000000, -0.0005466800000000, 0.0000652100000000 ] - [ -0.0011547700000000, -0.0010442500000000, 0.0005851400000000 ] - [ -0.0002358000000000, 0.0000820500000000, 0.0004559000000000 ] - [ -0.0044104200000000, -0.0003329300000000, -0.0005459200000000 ] - [ 0.0003257400000000, -0.0005578800000000, -0.0004761400000000 ] - [ -0.0001534700000000, -0.0000145900000000, -0.0002630600000000 ] - [ -0.0002811400000000, 0.0004152400000000, 0.0004413000000000 ] - [ 0.0000164600000000, -0.0008548800000000, 0.0003034900000000 ] - [ 0.0001464800000000, 0.0005659800000000, -0.0007656900000000 ] - [ -0.0000138500000000, -0.0000345500000000, -0.0005887500000000 ] - [ 0.0010405100000000, 0.0006837300000000, 0.0002722100000000 ] - [ -0.0014128300000000, -0.0026623200000000, 0.0007006500000000 ] - [ 0.0003342800000000, 0.0001588300000000, 0.0005023000000000 ] - [ 0.0003800900000000, -0.0001596600000000, -0.0004055300000000 ] - [ -0.0003211800000000, 0.0006174800000000, 0.0009979500000000 ] - [ -0.0021451700000000, -0.0065950200000000, 0.0096047000000000 ] - [ -0.0007345400000000, 0.0005070000000000, 0.0004157500000000 ] - [ -0.0005365600000000, -0.0002365600000000, 0.0004828600000000 ] - [ 0.0002481000000000, 0.0001062800000000, -0.0001084600000000 ] - [ 0.0011131200000000, 0.0000684800000000, -0.0007796100000000 ] - [ -0.0000773100000000, 0.0003819900000000, -0.0002459500000000 ] - [ -0.0006173700000000, 0.0002533100000000, 0.0006029100000000 ] - [ -0.0001810800000000, 0.0000655300000000, -0.0004156200000000 ] - [ -0.0004175400000000, -0.0001778400000000, 0.0001201600000000 ] - [ -0.0001824400000000, -0.0000628200000000, -0.0002442300000000 ] - [ -0.0008687600000000, -0.0000352400000000, -0.0002517200000000 ] - [ 0.0000722800000000, -0.0000139400000000, -0.0005269000000000 ] - [ -0.0000475000000000, -0.0005779900000000, -0.0004743800000000 ] - [ -0.0005327300000000, -0.0004093400000000, -0.0002090400000000 ] - [ -0.0011777400000000, -0.0000193200000000, -0.0002542200000000 ] - [ -0.0012964600000000, -0.0005181500000000, 0.0018871900000000 ] - [ 0.0004554100000000, -0.0000658800000000, 0.0002433500000000 ] - [ -0.0001078500000000, 0.0004727500000000, -0.0009872600000000 ] - [ -0.0000218100000000, 0.0003375200000000, -0.0018024400000000 ] - [ -0.0003239000000000, -0.0004054400000000, -0.0002298700000000 ] - [ -0.0008290100000000, -0.0005187100000000, 0.0001913700000000 ] - [ 0.0007502600000000, 0.0002160900000000, -0.0006792800000000 ] - [ -0.0002166000000000, 0.0000370700000000, -0.0011419700000000 ] - [ -0.0001677200000000, 0.0005516300000000, -0.0003055700000000 ] - [ -0.0003003000000000, 0.0004173400000000, 0.0002067600000000 ] - [ -0.0005120900000000, 0.0002518900000000, -0.0000638900000000 ] - [ -0.0021385500000000, -0.0000161800000000, -0.0009941500000000 ] - [ -0.0001943100000000, 0.0005365700000000, 0.0006585100000000 ] - [ -0.0001769200000000, -0.0005473600000000, 0.0000182200000000 ]- atom: 40 displacement: [ -0.0030927296700892, 0.0000000000000000, 0.0095097330765774 ] forces: - [ -0.0017606700000000, 0.0004280500000000, 0.0049259000000000 ] - [ -0.0005593800000000, -0.0004723500000000, -0.0027991000000000 ] - [ -0.0000892200000000, 0.0000009500000000, 0.0002217000000000 ] - [ -0.0005172600000000, -0.0000264300000000, -0.0004529200000000 ] - [ 0.0014321700000000, -0.0005048100000000, -0.0010116700000000 ] - [ -0.0028356500000000, 0.0043367200000000, 0.0119897100000000 ] - [ 0.0028481800000000, -0.0006079700000000, -0.0058757400000000 ] - [ -0.0058376100000000, 0.0011603600000000, -0.0002457600000000 ] - [ -0.0018177300000000, -0.0001811200000000, 0.0006101200000000 ] - [ 0.0002421900000000, 0.0003077200000000, -0.0001703300000000 ] - [ -0.0006917400000000, -0.0002681200000000, -0.0004434300000000 ] - [ 0.0006617800000000, 0.0003325100000000, -0.0004984900000000 ] - [ 0.0292583400000000, 0.0084046400000000, 0.0435415500000000 ] - [ -0.0009393200000000, -0.0000186700000000, 0.0023442300000000 ] - [ 0.0031593500000000, 0.0020572400000000, -0.0133848100000000 ] - [ 0.0006960900000000, 0.0003404300000000, 0.0005601200000000 ] - [ -0.0011316100000000, 0.0004754400000000, -0.0005976600000000 ] - [ 0.0018477200000000, -0.0004381200000000, -0.0026262900000000 ] - [ -0.0037784700000000, 0.0032726700000000, -0.0100858400000000 ] - [ 0.0028605000000000, -0.0003426500000000, 0.0015990600000000 ] - [ -0.0005512900000000, 0.0002547000000000, -0.0016690000000000 ] - [ 0.0022904400000000, -0.0001158000000000, -0.0046120800000000 ] - [ 0.0004463800000000, 0.0002189900000000, -0.0001603000000000 ] - [ 0.0001767900000000, 0.0000260600000000, 0.0012469700000000 ] - [ 0.0001864900000000, -0.0001349100000000, -0.0004048200000000 ] - [ -0.0008467900000000, -0.0013265800000000, 0.0024821300000000 ] - [ 0.0019426600000000, -0.0001995400000000, -0.0025248600000000 ] - [ -0.0005571900000000, 0.0001110400000000, -0.0003954700000000 ] - [ -0.0003154600000000, -0.0000631800000000, -0.0009471300000000 ] - [ -0.0004067900000000, -0.0003029900000000, 0.0011015200000000 ] - [ -0.0013134500000000, 0.0003255900000000, -0.0004795000000000 ] - [ 0.0000735200000000, 0.0001053300000000, -0.0004425700000000 ] - [ -0.0036945900000000, 0.0030124400000000, -0.0066707900000000 ] - [ -0.0017165100000000, -0.0006444000000000, 0.0025759100000000 ] - [ 0.0004915900000000, 0.0002753200000000, 0.0013731200000000 ] - [ 0.0011765700000000, 0.0002850800000000, -0.0008966700000000 ] - [ 0.0029724600000000, 0.0040654700000000, 0.0097101700000000 ] - [ -0.0070848100000000, 0.0054395900000000, 0.0010015200000000 ] - [ -0.0016259100000000, -0.0002135100000000, 0.0013448900000000 ] - [ -0.0301906200000000, -0.0245303700000000, -0.0730153000000000 ] - [ 0.0131084800000000, 0.0035397200000000, 0.0210453000000000 ] - [ 0.0004707600000000, -0.0027530600000000, 0.0032824300000000 ] - [ 0.0013736100000000, -0.0004552600000000, 0.0000319000000000 ] - [ 0.0006210100000000, -0.0006197900000000, 0.0018801200000000 ] - [ -0.0002926300000000, -0.0004771500000000, 0.0015182700000000 ] - [ -0.0020710600000000, -0.0003378500000000, 0.0016883900000000 ] - [ -0.0007423600000000, -0.0000471800000000, -0.0008704100000000 ] - [ 0.0024455300000000, 0.0000215300000000, -0.0020570100000000 ] - [ 0.0002623800000000, -0.0007862900000000, -0.0003281200000000 ] - [ 0.0003392200000000, -0.0001105200000000, 0.0008524500000000 ] - [ -0.0011607700000000, -0.0004085600000000, 0.0014355400000000 ] - [ -0.0015107100000000, 0.0001120800000000, 0.0016823200000000 ] - [ 0.0012488600000000, 0.0005806900000000, -0.0002004500000000 ] - [ 0.0000083500000000, -0.0001463900000000, -0.0001666800000000 ] - [ 0.0001643600000000, 0.0008370200000000, 0.0081970700000000 ] - [ 0.0020507400000000, 0.0007811300000000, -0.0018600900000000 ] - [ -0.0009238900000000, 0.0002955900000000, 0.0015854400000000 ] - [ -0.0023357300000000, 0.0004228300000000, 0.0008803500000000 ] - [ -0.0004431900000000, 0.0006576800000000, -0.0015253900000000 ] - [ -0.0011508400000000, -0.0052003400000000, 0.0012283500000000 ] - [ -0.0006277000000000, 0.0004170700000000, 0.0002882300000000 ] - [ 0.0000464400000000, -0.0000234900000000, 0.0007421100000000 ] - [ 0.0012449800000000, 0.0000193600000000, 0.0003104000000000 ] - [ -0.0016077700000000, -0.0006624700000000, -0.0001176000000000 ] - [ 0.0001571700000000, 0.0004936800000000, -0.0000027300000000 ] - [ -0.0000194200000000, 0.0000209600000000, 0.0003696800000000 ] - [ 0.0003047300000000, 0.0001048600000000, -0.0002572700000000 ] - [ -0.0001382400000000, -0.0001602800000000, 0.0001971900000000 ] - [ 0.0000874400000000, -0.0000227500000000, 0.0001899200000000 ] - [ -0.0005815200000000, -0.0001312200000000, -0.0000582600000000 ] - [ -0.0001353200000000, -0.0004428900000000, 0.0006823800000000 ] - [ 0.0000098700000000, -0.0005420200000000, 0.0009984800000000 ] - [ 0.0005449500000000, -0.0004165300000000, 0.0003131500000000 ] - [ -0.0003048200000000, 0.0000690200000000, -0.0001588700000000 ] - [ 0.0001078500000000, 0.0000080400000000, -0.0023548600000000 ] - [ 0.0003997000000000, -0.0001309700000000, 0.0000894400000000 ] - [ 0.0017235700000000, 0.0014648300000000, -0.0001199000000000 ] - [ 0.0000327500000000, -0.0010934300000000, 0.0051267000000000 ] - [ 0.0004891500000000, -0.0003768200000000, -0.0001085100000000 ] - [ -0.0001155400000000, -0.0006667900000000, 0.0007511300000000 ] - [ -0.0001267000000000, 0.0013196700000000, 0.0003726700000000 ] - [ 0.0019051100000000, -0.0011830300000000, -0.0006307900000000 ] - [ 0.0001668000000000, 0.0005558800000000, 0.0000469300000000 ] - [ -0.0003714300000000, 0.0004043300000000, 0.0000458600000000 ] - [ 0.0004028600000000, 0.0000124800000000, 0.0003917400000000 ] - [ 0.0001391300000000, 0.0002043800000000, -0.0007048200000000 ] - [ 0.0002671600000000, 0.0005767200000000, -0.0007607000000000 ] - [ 0.0000355000000000, -0.0005693000000000, -0.0001595100000000 ]- atom: 40 displacement: [ 0.0030927296700892, 0.0000000000000000, -0.0095097330765774 ] forces: - [ 0.0020669200000000, -0.0004953800000000, -0.0050735300000000 ] - [ 0.0005548000000000, 0.0004700100000000, 0.0027930900000000 ] - [ 0.0000714400000000, -0.0000011200000000, -0.0002179200000000 ] - [ 0.0005161700000000, 0.0000274200000000, 0.0004467600000000 ] - [ -0.0018102800000000, -0.0001601600000000, 0.0014152900000000 ] - [ 0.0032742700000000, -0.0036494000000000, -0.0123592500000000 ] - [ -0.0024471000000000, -0.0000515700000000, 0.0054315400000000 ] - [ 0.0054331900000000, -0.0005011600000000, 0.0006754600000000 ] - [ 0.0014097500000000, -0.0004742000000000, -0.0002228700000000 ] - [ 0.0001365200000000, 0.0003500700000000, -0.0002362300000000 ] - [ 0.0010658000000000, -0.0003876600000000, 0.0000295000000000 ] - [ -0.0010427800000000, 0.0003288700000000, 0.0009087700000000 ] - [ -0.0292049300000000, -0.0083020500000000, -0.0435396600000000 ] - [ 0.0001837600000000, -0.0002865100000000, -0.0016993900000000 ] - [ -0.0024689900000000, -0.0023684000000000, 0.0126147900000000 ] - [ -0.0011534600000000, -0.0006144800000000, -0.0003717500000000 ] - [ 0.0006761100000000, -0.0002013900000000, 0.0007877500000000 ] - [ -0.0013902900000000, 0.0001629100000000, 0.0024325000000000 ] - [ 0.0038205700000000, -0.0032211300000000, 0.0100812000000000 ] - [ -0.0028759100000000, 0.0002892800000000, -0.0015301400000000 ] - [ -0.0002242800000000, 0.0000536400000000, 0.0023133500000000 ] - [ -0.0015059300000000, 0.0004252500000000, 0.0039357300000000 ] - [ -0.0000076500000000, 0.0000498400000000, -0.0000365400000000 ] - [ -0.0009532000000000, -0.0003309000000000, -0.0005730000000000 ] - [ 0.0005743000000000, -0.0001715400000000, -0.0002490200000000 ] - [ 0.0003458100000000, 0.0010105100000000, -0.0022776900000000 ] - [ -0.0023770600000000, 0.0004690400000000, 0.0027222100000000 ] - [ 0.0009958400000000, -0.0003803600000000, 0.0001968400000000 ] - [ 0.0003049000000000, 0.0001401800000000, 0.0009430800000000 ] - [ 0.0004007900000000, 0.0002265400000000, -0.0011077100000000 ] - [ 0.0005541400000000, -0.0000174900000000, 0.0011118900000000 ] - [ 0.0006820800000000, 0.0001991400000000, -0.0002096500000000 ] - [ 0.0027336900000000, -0.0018737800000000, 0.0075594700000000 ] - [ 0.0013103400000000, 0.0004509000000000, -0.0014423700000000 ] - [ 0.0007763400000000, -0.0001024700000000, -0.0010511100000000 ] - [ -0.0007756200000000, -0.0000913600000000, -0.0002387800000000 ] - [ -0.0026209100000000, -0.0031274800000000, -0.0098224600000000 ] - [ 0.0066588400000000, -0.0051976100000000, 0.0001089000000000 ] - [ 0.0017373800000000, 0.0003269600000000, -0.0016183600000000 ] - [ 0.0302135800000000, 0.0243912600000000, 0.0735303600000000 ] - [ -0.0131636000000000, -0.0037746800000000, -0.0216833800000000 ] - [ -0.0017080700000000, 0.0025117600000000, -0.0035823500000000 ] - [ -0.0012047100000000, 0.0001954300000000, -0.0004294200000000 ] - [ -0.0006146800000000, -0.0004977200000000, -0.0016794200000000 ] - [ 0.0000167900000000, -0.0003768800000000, -0.0012660200000000 ] - [ 0.0007977100000000, 0.0004996300000000, -0.0020006300000000 ] - [ 0.0006243100000000, 0.0001647300000000, 0.0011379200000000 ] - [ -0.0012032400000000, -0.0001872800000000, 0.0023609100000000 ] - [ 0.0007593700000000, -0.0002999900000000, -0.0005548200000000 ] - [ -0.0004573700000000, -0.0000049900000000, -0.0005901400000000 ] - [ 0.0014287600000000, -0.0004339700000000, -0.0016762000000000 ] - [ 0.0004847900000000, -0.0012010400000000, -0.0007946100000000 ] - [ -0.0002262000000000, 0.0005088200000000, -0.0006833800000000 ] - [ 0.0003938000000000, -0.0000495400000000, -0.0009657900000000 ] - [ -0.0001427900000000, 0.0002873300000000, -0.0082799400000000 ] - [ -0.0023478400000000, 0.0000680900000000, 0.0021027500000000 ] - [ 0.0007538800000000, -0.0000310600000000, -0.0011863800000000 ] - [ 0.0025102700000000, -0.0001656900000000, -0.0012819000000000 ] - [ 0.0004436600000000, 0.0004584000000000, 0.0017276400000000 ] - [ 0.0011407200000000, 0.0041154900000000, -0.0013943200000000 ] - [ -0.0003873700000000, 0.0006727000000000, 0.0005989100000000 ] - [ -0.0004381900000000, -0.0001677600000000, 0.0003928600000000 ] - [ 0.0000207300000000, 0.0001534900000000, 0.0000128200000000 ] - [ 0.0020009900000000, 0.0008558400000000, -0.0010245800000000 ] - [ 0.0001252500000000, 0.0003604100000000, -0.0002416400000000 ] - [ -0.0003735700000000, 0.0001708400000000, 0.0007635400000000 ] - [ -0.0001775700000000, 0.0000105700000000, -0.0000000700000000 ] - [ -0.0000164000000000, -0.0000973100000000, 0.0002006400000000 ] - [ 0.0000411300000000, -0.0000930700000000, -0.0004472000000000 ] - [ -0.0006802100000000, -0.0000411800000000, -0.0002568400000000 ] - [ 0.0002902700000000, 0.0001869400000000, -0.0010875000000000 ] - [ -0.0000098700000000, -0.0005743800000000, -0.0007918900000000 ] - [ -0.0008249600000000, -0.0004379200000000, -0.0000613300000000 ] - [ -0.0009491300000000, 0.0001033500000000, -0.0001527400000000 ] - [ -0.0002189700000000, 0.0001086600000000, 0.0025767800000000 ] - [ 0.0008696000000000, -0.0000374800000000, 0.0002205100000000 ] - [ -0.0006706700000000, -0.0024946200000000, -0.0007129000000000 ] - [ -0.0001679100000000, 0.0009820000000000, -0.0048818800000000 ] - [ -0.0002028800000000, -0.0004754100000000, -0.0001331500000000 ] - [ -0.0008978300000000, -0.0004228600000000, 0.0001368900000000 ] - [ 0.0011374500000000, -0.0002306900000000, -0.0012611500000000 ] - [ -0.0015289200000000, 0.0010021000000000, -0.0004796100000000 ] - [ -0.0001670200000000, 0.0005615000000000, -0.0002396500000000 ] - [ 0.0000984500000000, 0.0004460000000000, 0.0001937700000000 ] - [ -0.0005589000000000, 0.0002440800000000, 0.0000097500000000 ] - [ 0.0000517300000000, 0.0000699000000000, 0.0003185700000000 ] - [ -0.0002566700000000, 0.0005411400000000, 0.0009448400000000 ] - [ -0.0000331000000000, -0.0005479400000000, -0.0000392900000000 ]- atom: 44 displacement: [ 0.0099997622494795, 0.0000000000000000, -0.0000689561736544 ] forces: - [ 0.0008471200000000, -0.0000861400000000, 0.0011551300000000 ] - [ 0.0012161000000000, -0.0006074400000000, -0.0014205000000000 ] - [ -0.0007199300000000, 0.0000492400000000, -0.0004269500000000 ] - [ -0.0012487200000000, -0.0000758300000000, -0.0001365200000000 ] - [ 0.0020947800000000, -0.0000177500000000, 0.0047055200000000 ] - [ 0.0020497200000000, 0.0004015300000000, -0.0013633700000000 ] - [ -0.0035219900000000, 0.0005407100000000, 0.0026272300000000 ] - [ 0.0091482300000000, 0.0003918500000000, -0.0058099300000000 ] - [ -0.0015608000000000, -0.0004780500000000, -0.0003572300000000 ] - [ -0.0008708100000000, 0.0002082200000000, -0.0002733100000000 ] - [ -0.0015323100000000, -0.0001037000000000, -0.0009841500000000 ] - [ -0.0017382800000000, 0.0004557800000000, -0.0000658500000000 ] - [ -0.0002154500000000, 0.0000709500000000, -0.0006211700000000 ] - [ -0.0001754800000000, -0.0000417000000000, 0.0023912200000000 ] - [ -0.0006040300000000, 0.0000272800000000, -0.0059357700000000 ] - [ 0.0002369200000000, 0.0000414700000000, 0.0005738400000000 ] - [ -0.0010057100000000, -0.0004007200000000, 0.0000304100000000 ] - [ -0.0011682300000000, 0.0002091000000000, -0.0004104500000000 ] - [ -0.0010450400000000, -0.0000101300000000, 0.0002041800000000 ] - [ -0.0011752000000000, -0.0001385000000000, -0.0011441200000000 ] - [ 0.0260059300000000, 0.0002319100000000, 0.0032475500000000 ] - [ -0.0002312300000000, 0.0000155900000000, 0.0003596200000000 ] - [ 0.0005254100000000, 0.0001738800000000, -0.0001752100000000 ] - [ -0.0011822900000000, -0.0002743700000000, -0.0001169200000000 ] - [ -0.0006277200000000, -0.0001606300000000, 0.0000623900000000 ] - [ -0.0008095200000000, -0.0003425800000000, -0.0005533100000000 ] - [ -0.0015742600000000, 0.0004444800000000, -0.0003531100000000 ] - [ -0.0038509700000000, -0.0002882700000000, -0.0010773500000000 ] - [ 0.0003245500000000, -0.0006109100000000, -0.0032127500000000 ] - [ -0.0006774400000000, 0.0002579500000000, 0.0025819700000000 ] - [ -0.0013443400000000, 0.0002787700000000, 0.0001814900000000 ] - [ -0.0001292400000000, 0.0000009100000000, -0.0012435000000000 ] - [ -0.0002747600000000, 0.0006263500000000, 0.0008193300000000 ] - [ 0.0007585800000000, 0.0001020600000000, 0.0002995600000000 ] - [ -0.0027252100000000, -0.0011597300000000, -0.0114424300000000 ] - [ 0.0006787800000000, -0.0000448700000000, -0.0016060400000000 ] - [ -0.0011617100000000, -0.0006480800000000, 0.0033835500000000 ] - [ 0.0001655600000000, -0.0003252500000000, 0.0009512600000000 ] - [ 0.0008342400000000, 0.0000448700000000, 0.0005364900000000 ] - [ -0.0002957500000000, -0.0000935700000000, 0.0007678300000000 ] - [ 0.0001506400000000, -0.0000308600000000, -0.0000362400000000 ] - [ -0.0018321600000000, 0.0011925800000000, 0.0028092600000000 ] - [ -0.0020149200000000, -0.0023575800000000, -0.0020969600000000 ] - [ -0.0340932400000000, -0.0032805100000000, 0.0311528900000000 ] - [ 0.0002597100000000, 0.0033422800000000, -0.0161532700000000 ] - [ -0.0000405800000000, 0.0004258900000000, -0.0010718400000000 ] - [ -0.0002818500000000, -0.0000581200000000, -0.0010727400000000 ] - [ -0.0001775600000000, 0.0007080700000000, -0.0010261000000000 ] - [ -0.0005496000000000, -0.0001367800000000, -0.0006406900000000 ] - [ -0.0007843800000000, 0.0003722500000000, 0.0024167700000000 ] - [ 0.0005478000000000, -0.0006388900000000, -0.0009025000000000 ] - [ 0.0003961600000000, -0.0005317800000000, 0.0005057000000000 ] - [ 0.0049099100000000, 0.0041987900000000, -0.0034976800000000 ] - [ -0.0013254000000000, -0.0003744700000000, -0.0000926400000000 ] - [ 0.0065937600000000, 0.0000234900000000, 0.0027918500000000 ] - [ -0.0009984700000000, -0.0005557200000000, -0.0012505200000000 ] - [ 0.0008222100000000, -0.0002046800000000, 0.0000443000000000 ] - [ -0.0016502000000000, -0.0009226000000000, -0.0006683000000000 ] - [ -0.0001068100000000, 0.0006004900000000, -0.0021889600000000 ] - [ -0.0000963700000000, -0.0005619100000000, -0.0007097600000000 ] - [ -0.0004526800000000, 0.0004914300000000, 0.0001874300000000 ] - [ 0.0000114000000000, -0.0001903700000000, 0.0013824700000000 ] - [ 0.0014768800000000, -0.0000408100000000, 0.0003357100000000 ] - [ 0.0009502400000000, 0.0003738200000000, -0.0004021900000000 ] - [ 0.0008916500000000, 0.0004803500000000, -0.0000984300000000 ] - [ 0.0004650600000000, -0.0003112300000000, 0.0001197900000000 ] - [ 0.0011311100000000, 0.0003914100000000, -0.0013357800000000 ] - [ 0.0001865000000000, -0.0000845100000000, 0.0002906300000000 ] - [ 0.0000939700000000, 0.0000771200000000, 0.0006699700000000 ] - [ 0.0001733700000000, -0.0001711200000000, -0.0001804700000000 ] - [ 0.0009929200000000, -0.0003074000000000, 0.0001310400000000 ] - [ 0.0004039900000000, -0.0005524600000000, 0.0000243400000000 ] - [ 0.0006358400000000, -0.0003814700000000, 0.0003497900000000 ] - [ -0.0000336600000000, 0.0001092300000000, 0.0002136400000000 ] - [ 0.0003031800000000, 0.0001245700000000, 0.0008002500000000 ] - [ 0.0012285500000000, -0.0000150400000000, 0.0003301300000000 ] - [ 0.0009255700000000, -0.0005571700000000, -0.0002277300000000 ] - [ 0.0005062100000000, -0.0000271900000000, 0.0002062700000000 ] - [ 0.0007152300000000, -0.0003987000000000, 0.0003127000000000 ] - [ 0.0003579400000000, -0.0000506400000000, 0.0012104700000000 ] - [ 0.0011651700000000, 0.0004259900000000, -0.0001309600000000 ] - [ 0.0009075400000000, -0.0003848000000000, -0.0005939400000000 ] - [ 0.0005110800000000, 0.0005514700000000, -0.0003606800000000 ] - [ 0.0004649500000000, 0.0004047300000000, 0.0003505500000000 ] - [ 0.0016429200000000, -0.0000787800000000, 0.0010459500000000 ] - [ 0.0007181500000000, 0.0002956800000000, 0.0001791700000000 ] - [ 0.0002798600000000, 0.0005454100000000, 0.0003694000000000 ] - [ 0.0001988600000000, -0.0005941300000000, 0.0003593200000000 ]- atom: 44 displacement: [ -0.0099997622494795, 0.0000000000000000, 0.0000689561736544 ] forces: - [ -0.0008510300000000, 0.0000877400000000, -0.0011487900000000 ] - [ -0.0012362700000000, 0.0005981600000000, 0.0014148300000000 ] - [ 0.0007214100000000, -0.0000497000000000, 0.0004261200000000 ] - [ 0.0012452100000000, 0.0000764400000000, 0.0001372600000000 ] - [ -0.0024997300000000, -0.0006313100000000, -0.0043073900000000 ] - [ -0.0016408600000000, 0.0002385600000000, 0.0009705000000000 ] - [ 0.0039208700000000, -0.0011876200000000, -0.0030414500000000 ] - [ -0.0095996200000000, 0.0002481000000000, 0.0061782600000000 ] - [ 0.0011583200000000, -0.0001648400000000, 0.0007372300000000 ] - [ 0.0012788500000000, 0.0004358700000000, -0.0001187300000000 ] - [ 0.0019384400000000, -0.0005341700000000, 0.0005969500000000 ] - [ 0.0013266100000000, 0.0001892400000000, 0.0004559900000000 ] - [ 0.0006403600000000, 0.0002271000000000, 0.0004369500000000 ] - [ -0.0006352100000000, -0.0002578500000000, -0.0017503600000000 ] - [ 0.0013921900000000, -0.0003264800000000, 0.0053272400000000 ] - [ -0.0006538200000000, -0.0003381900000000, -0.0003761700000000 ] - [ 0.0005939100000000, 0.0007048500000000, 0.0001569400000000 ] - [ 0.0015941500000000, -0.0005084800000000, 0.0002207200000000 ] - [ 0.0010404600000000, 0.0000528400000000, -0.0002052800000000 ] - [ 0.0011763000000000, 0.0000957200000000, 0.0011434400000000 ] - [ -0.0266505700000000, -0.0000069700000000, -0.0035757900000000 ] - [ 0.0010356000000000, 0.0002847600000000, -0.0009905000000000 ] - [ -0.0000932800000000, 0.0001226900000000, -0.0000017400000000 ] - [ 0.0003713100000000, -0.0000263300000000, 0.0007506500000000 ] - [ 0.0014343700000000, -0.0001410500000000, -0.0006911100000000 ] - [ 0.0003831900000000, 0.0000423600000000, 0.0007351700000000 ] - [ 0.0011496800000000, -0.0001445400000000, 0.0005333000000000 ] - [ 0.0042451300000000, -0.0000223600000000, 0.0008919900000000 ] - [ -0.0003118500000000, 0.0006513700000000, 0.0031897100000000 ] - [ 0.0006857400000000, -0.0002955500000000, -0.0025633100000000 ] - [ 0.0005300400000000, 0.0000228100000000, 0.0004517600000000 ] - [ 0.0009446900000000, 0.0002989700000000, 0.0006081400000000 ] - [ -0.0007334100000000, 0.0004040000000000, 0.0001019700000000 ] - [ -0.0010994100000000, -0.0002577600000000, 0.0008139000000000 ] - [ 0.0040103500000000, 0.0013728700000000, 0.0118301500000000 ] - [ -0.0003461600000000, 0.0001983200000000, 0.0004898100000000 ] - [ 0.0014595300000000, 0.0014948200000000, -0.0036321000000000 ] - [ -0.0005110900000000, 0.0004859000000000, 0.0001614900000000 ] - [ -0.0006646800000000, 0.0000675400000000, -0.0008059900000000 ] - [ 0.0001564800000000, -0.0001451800000000, -0.0003635300000000 ] - [ 0.0000175700000000, -0.0000818800000000, -0.0002334300000000 ] - [ 0.0005977900000000, -0.0013627800000000, -0.0031227000000000 ] - [ 0.0021362500000000, 0.0021183100000000, 0.0016866200000000 ] - [ 0.0340635400000000, 0.0022124500000000, -0.0300983800000000 ] - [ -0.0005732200000000, -0.0042930600000000, 0.0165400000000000 ] - [ -0.0012040600000000, -0.0002597600000000, 0.0007537200000000 ] - [ 0.0001074800000000, 0.0001704600000000, 0.0013336800000000 ] - [ 0.0014274700000000, -0.0008745700000000, 0.0013417400000000 ] - [ 0.0015546800000000, -0.0008903300000000, -0.0002843100000000 ] - [ 0.0005993100000000, -0.0004830400000000, -0.0021331800000000 ] - [ -0.0002546300000000, -0.0002091600000000, 0.0006521000000000 ] - [ -0.0014037800000000, -0.0004951800000000, 0.0004213000000000 ] - [ -0.0038659300000000, -0.0031232600000000, 0.0025336500000000 ] - [ 0.0016558400000000, 0.0002462200000000, -0.0010271800000000 ] - [ -0.0066818800000000, 0.0011088200000000, -0.0030045600000000 ] - [ 0.0007153100000000, 0.0013986900000000, 0.0014971100000000 ] - [ -0.0009607200000000, 0.0004435900000000, 0.0003690500000000 ] - [ 0.0017881700000000, 0.0011636100000000, 0.0002518300000000 ] - [ 0.0000998200000000, 0.0005235700000000, 0.0023592700000000 ] - [ 0.0001048900000000, -0.0005610800000000, 0.0005248700000000 ] - [ -0.0005583000000000, 0.0005490400000000, 0.0007251300000000 ] - [ -0.0003592300000000, 0.0000304800000000, -0.0002644800000000 ] - [ -0.0002247800000000, 0.0002049300000000, -0.0000199400000000 ] - [ -0.0006081200000000, -0.0002190800000000, -0.0007102300000000 ] - [ -0.0006011300000000, 0.0003694000000000, -0.0001502700000000 ] - [ -0.0008124700000000, 0.0004692800000000, 0.0009920500000000 ] - [ -0.0009475200000000, -0.0002720100000000, 0.0010490200000000 ] - [ -0.0003330500000000, -0.0001577100000000, 0.0001109800000000 ] - [ 0.0000685800000000, -0.0001892200000000, -0.0009415500000000 ] - [ -0.0014227900000000, 0.0000034800000000, -0.0001367000000000 ] - [ -0.0008489300000000, 0.0000653400000000, -0.0005353600000000 ] - [ -0.0004113600000000, -0.0005709300000000, 0.0001520100000000 ] - [ -0.0009180600000000, -0.0004610600000000, -0.0001021500000000 ] - [ -0.0012156400000000, 0.0000576400000000, -0.0005288100000000 ] - [ -0.0004770100000000, -0.0000102600000000, -0.0005276200000000 ] - [ 0.0000178300000000, -0.0001556300000000, -0.0000136000000000 ] - [ 0.0000836500000000, -0.0004718900000000, -0.0006935000000000 ] - [ -0.0006784900000000, -0.0000860600000000, 0.0000685600000000 ] - [ -0.0004289000000000, -0.0004477000000000, -0.0005594400000000 ] - [ -0.0013649900000000, -0.0009757100000000, -0.0002871600000000 ] - [ -0.0001564700000000, 0.0006044200000000, -0.0007890300000000 ] - [ -0.0005587500000000, 0.0002249200000000, -0.0005203700000000 ] - [ -0.0005027600000000, 0.0005712800000000, 0.0001822200000000 ] - [ -0.0007501000000000, 0.0004412200000000, -0.0001024800000000 ] - [ -0.0017683400000000, 0.0003182300000000, -0.0006302400000000 ] - [ -0.0005743500000000, -0.0000549200000000, -0.0005847500000000 ] - [ -0.0002863000000000, 0.0005774400000000, -0.0001941900000000 ] - [ -0.0001923600000000, -0.0005292000000000, -0.0005375600000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000928500000000, 0.0000386300000000, -0.0001192800000000 ] - [ -0.0006597700000000, -0.0097907400000000, -0.0002140600000000 ] - [ -0.0000663900000000, 0.0000064500000000, -0.0000263200000000 ] - [ -0.0000123900000000, 0.0000010700000000, -0.0000174300000000 ] - [ 0.0007017400000000, -0.0022928100000000, 0.0004217500000000 ] - [ 0.0000287000000000, -0.0003121100000000, -0.0001907800000000 ] - [ 0.0003575300000000, 0.0012753800000000, -0.0001869400000000 ] - [ -0.0003578900000000, 0.0057077700000000, 0.0003997500000000 ] - [ -0.0003021100000000, -0.0002317700000000, 0.0001974700000000 ] - [ 0.0001462000000000, 0.0002289000000000, -0.0002668100000000 ] - [ 0.0001577700000000, -0.0002377800000000, -0.0000910900000000 ] - [ -0.0002769300000000, 0.0002424100000000, 0.0001497600000000 ] - [ 0.0001805300000000, 0.0002234200000000, -0.0000469600000000 ] - [ -0.0001456300000000, -0.0000285300000000, -0.0006939200000000 ] - [ 0.0004924700000000, 0.0017532800000000, -0.0002396500000000 ] - [ -0.0002749800000000, -0.0002795200000000, -0.0003846900000000 ] - [ 0.0019084800000000, -0.0056848700000000, 0.0016188100000000 ] - [ 0.0000763500000000, -0.0001317600000000, -0.0001194800000000 ] - [ -0.0000643400000000, 0.0000414100000000, 0.0000209000000000 ] - [ -0.0000597300000000, -0.0000915000000000, -0.0001228300000000 ] - [ -0.0018638700000000, 0.0226514600000000, 0.0074028200000000 ] - [ 0.0004015300000000, -0.0002895500000000, -0.0002858400000000 ] - [ -0.0000009500000000, 0.0001806400000000, -0.0003088100000000 ] - [ -0.0004241500000000, -0.0001339800000000, 0.0002746700000000 ] - [ 0.0003791200000000, -0.0001095400000000, -0.0003507100000000 ] - [ -0.0002251900000000, -0.0002307500000000, 0.0000391600000000 ] - [ -0.0002340000000000, 0.0002264100000000, 0.0000298900000000 ] - [ 0.0000060800000000, 0.0004384900000000, -0.0002924700000000 ] - [ -0.0012218400000000, 0.0005267500000000, 0.0002877900000000 ] - [ 0.0000385800000000, 0.0002597400000000, 0.0000290500000000 ] - [ -0.0004302400000000, 0.0001264600000000, 0.0002988400000000 ] - [ 0.0002614500000000, 0.0000922100000000, -0.0002899300000000 ] - [ -0.0004432000000000, 0.0003589800000000, 0.0005931500000000 ] - [ -0.0000030300000000, -0.0000733000000000, 0.0005045300000000 ] - [ 0.0005426900000000, 0.0000926000000000, 0.0097630400000000 ] - [ -0.0001321900000000, -0.0000591500000000, -0.0004241700000000 ] - [ -0.0017385300000000, 0.0008004900000000, -0.0024434700000000 ] - [ -0.0001591900000000, 0.0001430000000000, 0.0005575200000000 ] - [ 0.0002947000000000, 0.0000443900000000, -0.0001056700000000 ] - [ -0.0000574300000000, -0.0001224900000000, 0.0000872500000000 ] - [ 0.0002120500000000, -0.0000825500000000, -0.0002057300000000 ] - [ 0.0009982000000000, -0.0002159000000000, 0.0014376300000000 ] - [ -0.0033657500000000, 0.0059671000000000, 0.0035878100000000 ] - [ -0.0027551200000000, -0.0246610800000000, -0.0087755800000000 ] - [ 0.0027505400000000, -0.0018794500000000, -0.0115143200000000 ] - [ -0.0001855000000000, 0.0004293200000000, -0.0005082100000000 ] - [ -0.0003639200000000, 0.0000887000000000, 0.0003892000000000 ] - [ 0.0005290900000000, -0.0004845600000000, 0.0006605700000000 ] - [ 0.0004897500000000, -0.0004864200000000, -0.0002857200000000 ] - [ 0.0008208200000000, 0.0070929600000000, 0.0008049400000000 ] - [ -0.0003409400000000, -0.0002526900000000, -0.0000047500000000 ] - [ -0.0004659000000000, -0.0004475000000000, 0.0005621100000000 ] - [ 0.0035157500000000, 0.0020288200000000, -0.0026259400000000 ] - [ 0.0009387700000000, -0.0024057700000000, 0.0002662500000000 ] - [ -0.0005775400000000, -0.0000708300000000, -0.0001382400000000 ] - [ -0.0001845300000000, -0.0000426600000000, -0.0000862700000000 ] - [ 0.0001170700000000, 0.0000182700000000, 0.0001078000000000 ] - [ -0.0001092400000000, -0.0000464200000000, 0.0000657000000000 ] - [ -0.0000042300000000, 0.0004848100000000, 0.0005010500000000 ] - [ -0.0000389600000000, -0.0005079400000000, 0.0000586300000000 ] - [ -0.0004108100000000, 0.0003475900000000, 0.0006225200000000 ] - [ 0.0003388900000000, 0.0000948700000000, 0.0005186900000000 ] - [ 0.0005908100000000, 0.0001400100000000, 0.0001810300000000 ] - [ 0.0001001100000000, 0.0001230900000000, -0.0005065500000000 ] - [ 0.0002076200000000, 0.0004333700000000, -0.0001369100000000 ] - [ -0.0001051200000000, 0.0000717300000000, 0.0006052400000000 ] - [ 0.0001976200000000, -0.0000708100000000, -0.0000753100000000 ] - [ 0.0000262300000000, -0.0000603800000000, 0.0002101400000000 ] - [ 0.0003238500000000, -0.0001551700000000, -0.0001851000000000 ] - [ -0.0005591800000000, -0.0001316600000000, -0.0001553300000000 ] - [ 0.0001014100000000, -0.0000908400000000, -0.0001323400000000 ] - [ 0.0000487400000000, -0.0005617700000000, -0.0000269000000000 ] - [ -0.0001610200000000, -0.0004499400000000, 0.0001597100000000 ] - [ -0.0004984900000000, 0.0001642300000000, -0.0002000700000000 ] - [ -0.0001878000000000, 0.0000811400000000, 0.0001956500000000 ] - [ 0.0005980400000000, -0.0001413600000000, 0.0002035900000000 ] - [ 0.0004961400000000, -0.0003535600000000, -0.0005438300000000 ] - [ -0.0001760300000000, -0.0000735400000000, 0.0001733600000000 ] - [ 0.0002742800000000, -0.0004550300000000, -0.0001659500000000 ] - [ -0.0005352600000000, -0.0002178300000000, 0.0003647100000000 ] - [ 0.0005095200000000, 0.0003455800000000, -0.0005146400000000 ] - [ 0.0001245300000000, -0.0001322600000000, -0.0005431200000000 ] - [ -0.0000415200000000, 0.0005684400000000, 0.0000215500000000 ] - [ -0.0001748300000000, 0.0004552500000000, 0.0001853700000000 ] - [ -0.0001479500000000, 0.0001003900000000, 0.0001034300000000 ] - [ 0.0001198300000000, 0.0000891200000000, -0.0001363400000000 ] - [ 0.0000552400000000, 0.0005592900000000, -0.0000247900000000 ] - [ -0.0000080800000000, -0.0005663500000000, 0.0000504200000000 ]- atom: 44 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001027900000000, -0.0000379200000000, 0.0001247000000000 ] - [ 0.0006898900000000, 0.0097491900000000, 0.0002174500000000 ] - [ 0.0000680300000000, -0.0000043900000000, 0.0000235500000000 ] - [ 0.0000084300000000, 0.0000002900000000, 0.0000216500000000 ] - [ -0.0011139900000000, 0.0017229400000000, -0.0000153700000000 ] - [ 0.0004010300000000, 0.0008742900000000, -0.0002029300000000 ] - [ 0.0000569500000000, -0.0018402300000000, -0.0002201800000000 ] - [ -0.0000952800000000, -0.0051510300000000, 0.0001249700000000 ] - [ -0.0001245800000000, -0.0003250700000000, 0.0001929600000000 ] - [ 0.0002814600000000, 0.0003358800000000, -0.0001205000000000 ] - [ 0.0002749700000000, -0.0003279500000000, -0.0003032400000000 ] - [ -0.0001484800000000, 0.0003333200000000, 0.0002395700000000 ] - [ 0.0002210300000000, 0.0001111100000000, -0.0000895400000000 ] - [ -0.0006240600000000, -0.0002435400000000, 0.0013182100000000 ] - [ 0.0002863200000000, -0.0020342500000000, -0.0003889500000000 ] - [ -0.0001089900000000, -0.0000487000000000, 0.0005415400000000 ] - [ -0.0023691700000000, 0.0060501500000000, -0.0014221500000000 ] - [ 0.0003436000000000, -0.0002076200000000, -0.0000275000000000 ] - [ 0.0000562200000000, 0.0000576100000000, -0.0000199600000000 ] - [ 0.0000701100000000, -0.0000129600000000, 0.0001182000000000 ] - [ 0.0011041300000000, -0.0224924600000000, -0.0079241100000000 ] - [ 0.0003712600000000, 0.0005707600000000, -0.0003463800000000 ] - [ 0.0003964200000000, 0.0001574900000000, 0.0001554900000000 ] - [ -0.0003483100000000, -0.0001453700000000, 0.0003467700000000 ] - [ 0.0003896200000000, -0.0001592400000000, -0.0002423300000000 ] - [ -0.0001803500000000, -0.0001180100000000, 0.0001160100000000 ] - [ -0.0001759800000000, 0.0001142900000000, 0.0001249500000000 ] - [ 0.0003864800000000, -0.0007745600000000, 0.0001567300000000 ] - [ 0.0012041100000000, -0.0004091700000000, -0.0003412200000000 ] - [ -0.0000251200000000, -0.0003637000000000, -0.0000310000000000 ] - [ -0.0003485900000000, 0.0001535600000000, 0.0003214000000000 ] - [ 0.0005127200000000, 0.0001939500000000, -0.0003403300000000 ] - [ -0.0005366700000000, 0.0005518400000000, 0.0003910700000000 ] - [ -0.0002770900000000, -0.0001372600000000, 0.0006002400000000 ] - [ 0.0006311300000000, 0.0001008600000000, -0.0092748200000000 ] - [ 0.0003996600000000, 0.0002708100000000, -0.0006827400000000 ] - [ 0.0020637700000000, 0.0000583700000000, 0.0021352300000000 ] - [ -0.0001296600000000, 0.0000765900000000, 0.0005527700000000 ] - [ -0.0000385000000000, 0.0000872600000000, -0.0002027200000000 ] - [ -0.0000903800000000, -0.0000822800000000, 0.0002604500000000 ] - [ 0.0000631800000000, -0.0000501500000000, -0.0001113600000000 ] - [ -0.0021983600000000, 0.0000057800000000, -0.0017914300000000 ] - [ 0.0035510300000000, -0.0062047600000000, -0.0040064700000000 ] - [ 0.0028224400000000, 0.0236599200000000, 0.0097061800000000 ] - [ -0.0031492200000000, 0.0010577400000000, 0.0118672700000000 ] - [ -0.0010109900000000, -0.0001997500000000, 0.0001655100000000 ] - [ 0.0000751700000000, 0.0000417100000000, -0.0000754800000000 ] - [ 0.0006726300000000, 0.0002548400000000, -0.0003170200000000 ] - [ 0.0004842500000000, -0.0004318500000000, -0.0007079000000000 ] - [ -0.0010172100000000, -0.0072030900000000, -0.0004535600000000 ] - [ 0.0006857400000000, -0.0006310300000000, -0.0002801500000000 ] - [ -0.0005168600000000, -0.0004701400000000, 0.0004220800000000 ] - [ -0.0025237000000000, -0.0011639500000000, 0.0016085400000000 ] - [ -0.0006565200000000, 0.0021951500000000, -0.0013745300000000 ] - [ 0.0005540300000000, 0.0011846400000000, 0.0000804600000000 ] - [ -0.0001432200000000, 0.0009203400000000, 0.0003751700000000 ] - [ -0.0002835400000000, 0.0001887800000000, 0.0002445400000000 ] - [ 0.0002545700000000, 0.0002582200000000, -0.0004440600000000 ] - [ 0.0000301800000000, 0.0006359400000000, -0.0004291100000000 ] - [ 0.0000057200000000, -0.0006149500000000, -0.0001138900000000 ] - [ -0.0005692300000000, 0.0005644500000000, 0.0003674400000000 ] - [ -0.0006132900000000, -0.0003062100000000, 0.0005921300000000 ] - [ 0.0006107900000000, 0.0000890500000000, 0.0001638200000000 ] - [ 0.0001762200000000, 0.0000911400000000, -0.0005940400000000 ] - [ 0.0001275000000000, 0.0004383800000000, -0.0001498300000000 ] - [ -0.0001942000000000, 0.0001638400000000, 0.0005098700000000 ] - [ 0.0000805100000000, 0.0002037700000000, -0.0002432900000000 ] - [ -0.0001688400000000, -0.0001503600000000, 0.0001534400000000 ] - [ -0.0000472700000000, 0.0000260900000000, -0.0001213600000000 ] - [ -0.0006455900000000, -0.0000927100000000, -0.0001878400000000 ] - [ 0.0000460300000000, -0.0001183500000000, -0.0002216200000000 ] - [ -0.0000156500000000, -0.0005597300000000, 0.0000925300000000 ] - [ -0.0001699600000000, -0.0004280400000000, 0.0001248700000000 ] - [ -0.0006947800000000, 0.0000717400000000, -0.0001417100000000 ] - [ -0.0000835900000000, 0.0000491800000000, 0.0001106600000000 ] - [ 0.0005966500000000, -0.0000918400000000, 0.0001408800000000 ] - [ 0.0004833300000000, -0.0005466600000000, -0.0004540700000000 ] - [ -0.0000854000000000, -0.0000578000000000, 0.0001288900000000 ] - [ 0.0000685400000000, -0.0004290500000000, -0.0001164200000000 ] - [ -0.0004415500000000, -0.0006954100000000, 0.0006254800000000 ] - [ 0.0004702700000000, 0.0005671800000000, -0.0004713800000000 ] - [ 0.0001594300000000, -0.0000882200000000, -0.0005608300000000 ] - [ 0.0000154500000000, 0.0005482700000000, -0.0001203000000000 ] - [ -0.0001745700000000, 0.0004299900000000, 0.0001019200000000 ] - [ 0.0000008000000000, 0.0001075300000000, 0.0002449500000000 ] - [ 0.0000390400000000, 0.0001227800000000, -0.0002105300000000 ] - [ -0.0000210300000000, 0.0005601900000000, 0.0000885900000000 ] - [ -0.0000282800000000, -0.0005574300000000, -0.0001049700000000 ]- atom: 44 displacement: [ -0.0030927296700892, 0.0000000000000000, 0.0095097330765774 ] forces: - [ 0.0015145300000000, -0.0000285700000000, -0.0054068100000000 ] - [ -0.0044271100000000, -0.0000971400000000, 0.0136497000000000 ] - [ -0.0007616600000000, 0.0000379600000000, -0.0002302400000000 ] - [ 0.0008209900000000, 0.0000499100000000, 0.0001200000000000 ] - [ 0.0023264700000000, 0.0000016200000000, -0.0136740100000000 ] - [ -0.0030743400000000, -0.0000392700000000, -0.0057463900000000 ] - [ 0.0123453400000000, -0.0015052500000000, 0.0038601000000000 ] - [ -0.0039349800000000, -0.0033045700000000, 0.0160004500000000 ] - [ -0.0004208200000000, -0.0002582900000000, 0.0002520600000000 ] - [ 0.0002888700000000, 0.0003944800000000, -0.0017438900000000 ] - [ -0.0000376900000000, -0.0001518000000000, 0.0015655600000000 ] - [ 0.0000721200000000, 0.0003518000000000, 0.0003146700000000 ] - [ -0.0004191600000000, -0.0002644800000000, -0.0024099400000000 ] - [ 0.0059515200000000, -0.0002624900000000, -0.0070867700000000 ] - [ -0.0089341300000000, 0.0002158600000000, 0.0026299300000000 ] - [ -0.0028378100000000, -0.0012469500000000, -0.0096663700000000 ] - [ 0.0045500200000000, 0.0000825200000000, 0.0124092500000000 ] - [ 0.0011346400000000, -0.0007558500000000, 0.0029999800000000 ] - [ 0.0013058400000000, 0.0006729400000000, -0.0011715600000000 ] - [ -0.0016040900000000, 0.0003983400000000, 0.0011454200000000 ] - [ -0.0067360400000000, 0.0114773200000000, 0.2201546400000000 ] - [ 0.0037678800000000, 0.0005494200000000, -0.0030682600000000 ] - [ -0.0017098700000000, -0.0005726500000000, -0.0035784400000000 ] - [ -0.0007965700000000, -0.0002418900000000, 0.0002613300000000 ] - [ 0.0016879700000000, -0.0002281100000000, -0.0011253000000000 ] - [ -0.0008206100000000, -0.0003708200000000, -0.0007709000000000 ] - [ 0.0004789200000000, -0.0002276900000000, 0.0009029900000000 ] - [ 0.0053536800000000, -0.0012327200000000, 0.0043367800000000 ] - [ -0.0057709700000000, 0.0006159000000000, 0.0065908500000000 ] - [ 0.0045592200000000, 0.0016975900000000, -0.0066613300000000 ] - [ 0.0000532500000000, 0.0000538400000000, 0.0003190800000000 ] - [ -0.0014757900000000, -0.0000469900000000, 0.0001343700000000 ] - [ 0.0004032600000000, 0.0003308300000000, 0.0014236200000000 ] - [ -0.0023812300000000, -0.0005262500000000, 0.0009029000000000 ] - [ -0.0129094100000000, 0.0140057200000000, 0.0037492600000000 ] - [ -0.0078000700000000, -0.0000024600000000, 0.0017593100000000 ] - [ 0.0094898000000000, -0.0029888500000000, 0.0025118600000000 ] - [ 0.0016624800000000, -0.0006525900000000, 0.0008659600000000 ] - [ 0.0009485800000000, 0.0003917500000000, -0.0023017500000000 ] - [ 0.0011262200000000, 0.0004228000000000, 0.0021602700000000 ] - [ -0.0005052800000000, 0.0001807700000000, 0.0015537900000000 ] - [ 0.0077032800000000, 0.0022511100000000, 0.0020132100000000 ] - [ -0.0053808200000000, 0.0097836900000000, -0.0002441800000000 ] - [ 0.0380454900000000, -0.0086941300000000, -0.2782751300000000 ] - [ -0.0155469100000000, -0.0128958900000000, 0.0110787100000000 ] - [ -0.0042687100000000, -0.0007920100000000, 0.0020011400000000 ] - [ -0.0014640100000000, 0.0008519900000000, 0.0065552900000000 ] - [ -0.0012880900000000, -0.0056783100000000, 0.0062781100000000 ] - [ 0.0025618200000000, -0.0006216900000000, 0.0033131700000000 ] - [ 0.0032375900000000, 0.0013681600000000, -0.0097778300000000 ] - [ -0.0033988400000000, 0.0000109600000000, 0.0018446000000000 ] - [ -0.0019075500000000, -0.0009785500000000, -0.0007268300000000 ] - [ -0.0101878200000000, -0.0054977200000000, -0.0017728900000000 ] - [ 0.0060303400000000, -0.0076130200000000, 0.0006441900000000 ] - [ 0.0006825800000000, 0.0005643000000000, -0.0089652800000000 ] - [ -0.0016203400000000, 0.0064310300000000, 0.0069965800000000 ] - [ -0.0026035700000000, 0.0011180200000000, -0.0021229100000000 ] - [ 0.0001641700000000, 0.0001181600000000, 0.0080338500000000 ] - [ -0.0020535600000000, 0.0000591600000000, 0.0102445700000000 ] - [ -0.0005229400000000, -0.0005774500000000, 0.0047723000000000 ] - [ 0.0002068000000000, 0.0003185900000000, 0.0026144500000000 ] - [ 0.0026344500000000, 0.0014729100000000, -0.0016053600000000 ] - [ 0.0003015000000000, 0.0002378000000000, 0.0000363300000000 ] - [ 0.0009016700000000, 0.0004252400000000, -0.0009822600000000 ] - [ -0.0003397100000000, 0.0003343100000000, 0.0001796300000000 ] - [ -0.0025005100000000, 0.0010637500000000, 0.0023999800000000 ] - [ -0.0012094900000000, -0.0001327900000000, 0.0001179100000000 ] - [ 0.0009562800000000, 0.0003899800000000, 0.0014165100000000 ] - [ 0.0009406400000000, -0.0000982900000000, 0.0012881300000000 ] - [ -0.0011683200000000, 0.0000714200000000, 0.0001643700000000 ] - [ -0.0003510800000000, 0.0000192300000000, -0.0003985400000000 ] - [ -0.0001889400000000, -0.0005605300000000, 0.0000367300000000 ] - [ -0.0003552900000000, -0.0005398300000000, -0.0000110600000000 ] - [ 0.0001041600000000, 0.0004225100000000, -0.0005149500000000 ] - [ 0.0002608400000000, 0.0000246400000000, 0.0004673100000000 ] - [ 0.0008670500000000, -0.0000380200000000, 0.0002743400000000 ] - [ 0.0007631000000000, -0.0005801700000000, 0.0001553800000000 ] - [ -0.0003747000000000, -0.0000770700000000, -0.0000667800000000 ] - [ 0.0008631900000000, -0.0006361600000000, -0.0004243400000000 ] - [ -0.0016122900000000, -0.0010973600000000, -0.0028237600000000 ] - [ 0.0002103400000000, 0.0007117200000000, -0.0011548900000000 ] - [ -0.0003452500000000, 0.0000988700000000, -0.0002175900000000 ] - [ -0.0004149200000000, 0.0005866500000000, -0.0000702200000000 ] - [ 0.0000053000000000, 0.0004056800000000, 0.0002592600000000 ] - [ -0.0018776600000000, 0.0007488200000000, -0.0013311900000000 ] - [ 0.0005110900000000, 0.0002965200000000, 0.0000428900000000 ] - [ 0.0001780700000000, 0.0005596700000000, 0.0001756700000000 ] - [ 0.0003675500000000, -0.0005615900000000, 0.0001492300000000 ]- atom: 44 displacement: [ 0.0030927296700892, 0.0000000000000000, -0.0095097330765774 ] forces: - [ -0.0015112400000000, 0.0000243700000000, 0.0054363000000000 ] - [ 0.0043289200000000, 0.0000829300000000, -0.0137066900000000 ] - [ 0.0007678500000000, -0.0000401200000000, 0.0002380000000000 ] - [ -0.0008154900000000, -0.0000465500000000, -0.0001245300000000 ] - [ -0.0027360100000000, -0.0006420600000000, 0.0141407000000000 ] - [ 0.0034923000000000, 0.0006725200000000, 0.0053054600000000 ] - [ -0.0120018200000000, 0.0008648100000000, -0.0042524900000000 ] - [ 0.0038699600000000, 0.0039604000000000, -0.0173154100000000 ] - [ 0.0000716500000000, -0.0003861000000000, 0.0001922100000000 ] - [ 0.0000751300000000, 0.0002454100000000, 0.0013110000000000 ] - [ 0.0004250100000000, -0.0004867000000000, -0.0020001400000000 ] - [ -0.0004344500000000, 0.0002839800000000, 0.0001235300000000 ] - [ 0.0008679000000000, 0.0005473400000000, 0.0022649800000000 ] - [ -0.0067503400000000, -0.0000407600000000, 0.0077496600000000 ] - [ 0.0097184800000000, -0.0005133600000000, -0.0033769200000000 ] - [ 0.0023802600000000, 0.0009735400000000, 0.0098311200000000 ] - [ -0.0049287300000000, 0.0001857700000000, -0.0124426900000000 ] - [ -0.0006965300000000, 0.0004857800000000, -0.0031590300000000 ] - [ -0.0013052000000000, -0.0005444200000000, 0.0011877300000000 ] - [ 0.0016130500000000, -0.0005401700000000, -0.0011635100000000 ] - [ 0.0053479900000000, -0.0105221200000000, -0.2055725400000000 ] - [ -0.0030249100000000, -0.0002530200000000, 0.0024519400000000 ] - [ 0.0021367500000000, 0.0008471500000000, 0.0034417900000000 ] - [ 0.0000460900000000, -0.0000509000000000, 0.0003723500000000 ] - [ -0.0009490700000000, -0.0000638800000000, 0.0004828900000000 ] - [ 0.0003815500000000, 0.0001058500000000, 0.0009329700000000 ] - [ -0.0009320600000000, 0.0005023100000000, -0.0007449100000000 ] - [ -0.0048765100000000, 0.0009759300000000, -0.0045371200000000 ] - [ 0.0058181400000000, -0.0005127800000000, -0.0065049600000000 ] - [ -0.0046206100000000, -0.0018534200000000, 0.0066616000000000 ] - [ -0.0007973100000000, 0.0002478600000000, 0.0003195000000000 ] - [ 0.0022373500000000, 0.0003426700000000, -0.0007610700000000 ] - [ -0.0014515800000000, 0.0007653900000000, -0.0005433600000000 ] - [ 0.0019498000000000, 0.0003139300000000, 0.0002378100000000 ] - [ 0.0141218100000000, -0.0137118000000000, -0.0034057800000000 ] - [ 0.0083389600000000, 0.0002137000000000, -0.0029053400000000 ] - [ -0.0092868700000000, 0.0039159000000000, -0.0027300000000000 ] - [ -0.0021233200000000, 0.0008812000000000, 0.0002868400000000 ] - [ -0.0007880600000000, -0.0002751100000000, 0.0020349200000000 ] - [ -0.0013213200000000, -0.0007102100000000, -0.0017848600000000 ] - [ 0.0006669600000000, -0.0003009700000000, -0.0018541700000000 ] - [ -0.0090340900000000, -0.0024885400000000, -0.0023127400000000 ] - [ 0.0056006700000000, -0.0101865500000000, -0.0000507300000000 ] - [ -0.0375395900000000, 0.0070447300000000, 0.2662620000000000 ] - [ 0.0151076000000000, 0.0118661700000000, -0.0107049200000000 ] - [ 0.0030260500000000, 0.0009975000000000, -0.0023267300000000 ] - [ 0.0013295300000000, -0.0007342300000000, -0.0062933400000000 ] - [ 0.0025463400000000, 0.0055475700000000, -0.0060185900000000 ] - [ -0.0015167400000000, -0.0004624800000000, -0.0041980000000000 ] - [ -0.0035008900000000, -0.0015084200000000, 0.0100671400000000 ] - [ 0.0037007800000000, -0.0008889500000000, -0.0021000300000000 ] - [ 0.0008748100000000, -0.0001230600000000, 0.0016056100000000 ] - [ 0.0113132200000000, 0.0066700900000000, 0.0009743300000000 ] - [ -0.0055930300000000, 0.0074341300000000, -0.0018281400000000 ] - [ -0.0005971000000000, 0.0005513200000000, 0.0088471100000000 ] - [ 0.0013154600000000, -0.0056191200000000, -0.0068213900000000 ] - [ 0.0024309700000000, -0.0008330100000000, 0.0024886200000000 ] - [ 0.0000133500000000, 0.0001636100000000, -0.0084006300000000 ] - [ 0.0020670400000000, 0.0010633800000000, -0.0101069700000000 ] - [ 0.0005239600000000, -0.0005415000000000, -0.0049935700000000 ] - [ -0.0012374200000000, 0.0007833700000000, -0.0017354000000000 ] - [ -0.0030955900000000, -0.0016907100000000, 0.0027430300000000 ] - [ 0.0009439900000000, -0.0000399300000000, 0.0002821300000000 ] - [ -0.0004663300000000, -0.0002091400000000, -0.0001624400000000 ] - [ 0.0006393400000000, 0.0005441100000000, -0.0004250800000000 ] - [ 0.0020919400000000, -0.0008550900000000, -0.0012621500000000 ] - [ 0.0013609500000000, 0.0002436300000000, -0.0003632400000000 ] - [ -0.0011343700000000, -0.0006735000000000, -0.0010400800000000 ] - [ -0.0007856200000000, -0.0000248000000000, -0.0016070200000000 ] - [ -0.0000753300000000, -0.0002769700000000, -0.0004838000000000 ] - [ 0.0005396800000000, -0.0003066600000000, 0.0000228900000000 ] - [ 0.0001828700000000, -0.0005583000000000, 0.0001658300000000 ] - [ 0.0000473600000000, -0.0003400100000000, 0.0002556900000000 ] - [ -0.0013572200000000, -0.0002211000000000, 0.0001916700000000 ] - [ -0.0004150400000000, 0.0000940200000000, -0.0001827000000000 ] - [ 0.0003794300000000, -0.0001602900000000, 0.0000442000000000 ] - [ 0.0002679700000000, -0.0005281000000000, -0.0010411000000000 ] - [ 0.0002244100000000, -0.0000386100000000, 0.0003374200000000 ] - [ -0.0005807900000000, -0.0002332600000000, 0.0001747300000000 ] - [ 0.0005645200000000, 0.0000017400000000, 0.0037221200000000 ] - [ 0.0008270300000000, 0.0003847600000000, 0.0002719200000000 ] - [ 0.0007795500000000, -0.0003150900000000, -0.0009338200000000 ] - [ 0.0004172300000000, 0.0005331600000000, -0.0001270800000000 ] - [ -0.0002975100000000, 0.0004651500000000, -0.0000143000000000 ] - [ 0.0016857600000000, -0.0004662300000000, 0.0017114500000000 ] - [ -0.0003296800000000, -0.0000116900000000, -0.0004218000000000 ] - [ -0.0001855300000000, 0.0005603200000000, 0.0000267400000000 ] - [ -0.0003644400000000, -0.0005577200000000, -0.0003566100000000 ]