# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aff21d4d-5719-4aa5-baf9-81b58deaae17/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 Yb4Cl6O / P6_3mc (186) / materials id 554831](https://mdr.nims.go.jp/datasets/adbf6a80-1616-4f74-ba79-bfd516158599) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.764052200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.382026100000000, 7.589891850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.622909350000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.570172050000000 ] mass: 173.054000 - symbol: Yb # 2 coordinates: [ 0.396544200000000, 0.198272100000000, 0.498875380000000 ] mass: 173.054000 - symbol: Yb # 3 coordinates: [ 0.603455800000000, 0.801727900000000, 0.998875380000000 ] mass: 173.054000 - symbol: Yb # 4 coordinates: [ 0.198272100000000, 0.801727900000000, 0.998875380000000 ] mass: 173.054000 - symbol: Yb # 5 coordinates: [ 0.198272100000000, 0.396544200000000, 0.998875380000000 ] mass: 173.054000 - symbol: Yb # 6 coordinates: [ 0.801727900000000, 0.603455800000000, 0.498875380000000 ] mass: 173.054000 - symbol: Yb # 7 coordinates: [ 0.801727900000000, 0.198272100000000, 0.498875380000000 ] mass: 173.054000 - symbol: Yb # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.070172050000000 ] mass: 173.054000 - symbol: Cl # 9 coordinates: [ 0.465418030000000, 0.534581970000000, 0.288002920000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.861309050000000, 0.722618090000000, 0.110973420000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.534581970000000, 0.465418030000000, 0.788002920000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.465418030000000, 0.930836060000000, 0.288002920000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.861309050000000, 0.138690950000000, 0.110973420000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.534581970000000, 0.069163940000000, 0.788002920000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.930836060000000, 0.465418030000000, 0.788002920000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.069163940000000, 0.534581970000000, 0.288002920000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.277381910000000, 0.138690950000000, 0.110973420000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.138690950000000, 0.861309050000000, 0.610973420000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.138690950000000, 0.277381910000000, 0.610973420000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.722618090000000, 0.861309050000000, 0.610973420000000 ] mass: 35.453000 - symbol: O # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.894772750000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.394772750000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.114102469631571, 0.065877091516133, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.131754183032265, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.150991044441821 ] # c*unit_cell: lattice: - [ 8.764052200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.382026100000000, 7.589891850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.622909350000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.570172050000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.396544200000000, 0.198272100000000, 0.498875380000000 ] mass: 173.054000 reduced_to: 2 - symbol: Yb # 3 coordinates: [ 0.603455800000000, 0.801727900000000, 0.998875380000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 4 coordinates: [ 0.198272100000000, 0.801727900000000, 0.998875380000000 ] mass: 173.054000 reduced_to: 4 - symbol: Yb # 5 coordinates: [ 0.198272100000000, 0.396544200000000, 0.998875380000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 6 coordinates: [ 0.801727900000000, 0.603455800000000, 0.498875380000000 ] mass: 173.054000 reduced_to: 6 - symbol: Yb # 7 coordinates: [ 0.801727900000000, 0.198272100000000, 0.498875380000000 ] mass: 173.054000 reduced_to: 7 - symbol: Yb # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.070172050000000 ] mass: 173.054000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.465418030000000, 0.534581970000000, 0.288002920000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.861309050000000, 0.722618090000000, 0.110973420000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.534581970000000, 0.465418030000000, 0.788002920000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.465418030000000, 0.930836060000000, 0.288002920000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.861309050000000, 0.138690950000000, 0.110973420000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.534581970000000, 0.069163940000000, 0.788002920000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.930836060000000, 0.465418030000000, 0.788002920000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.069163940000000, 0.534581970000000, 0.288002920000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.277381910000000, 0.138690950000000, 0.110973420000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.138690950000000, 0.861309050000000, 0.610973420000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.138690950000000, 0.277381910000000, 0.610973420000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.722618090000000, 0.861309050000000, 0.610973420000000 ] mass: 35.453000 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.894772750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.394772750000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 8.764052200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.382026100000000, 7.589891850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.245818699999999 ] # c points: - symbol: Yb # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.285086025000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.785086025000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 3 coordinates: [ 0.396544200000000, 0.198272100000000, 0.249437690000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 4 coordinates: [ 0.396544200000000, 0.198272100000000, 0.749437690000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 5 coordinates: [ 0.603455800000000, 0.801727900000000, 0.499437690000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 6 coordinates: [ 0.603455800000000, 0.801727900000000, 0.999437690000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 7 coordinates: [ 0.198272100000000, 0.801727900000000, 0.499437690000000 ] mass: 173.054000 reduced_to: 7 - symbol: Yb # 8 coordinates: [ 0.198272100000000, 0.801727900000000, 0.999437690000000 ] mass: 173.054000 reduced_to: 7 - symbol: Yb # 9 coordinates: [ 0.198272100000000, 0.396544200000000, 0.499437690000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 10 coordinates: [ 0.198272100000000, 0.396544200000000, 0.999437690000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 11 coordinates: [ 0.801727900000000, 0.603455800000000, 0.249437690000000 ] mass: 173.054000 reduced_to: 11 - symbol: Yb # 12 coordinates: [ 0.801727900000000, 0.603455800000000, 0.749437690000000 ] mass: 173.054000 reduced_to: 11 - symbol: Yb # 13 coordinates: [ 0.801727900000000, 0.198272100000000, 0.249437690000000 ] mass: 173.054000 reduced_to: 13 - symbol: Yb # 14 coordinates: [ 0.801727900000000, 0.198272100000000, 0.749437690000000 ] mass: 173.054000 reduced_to: 13 - symbol: Yb # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.035086025000000 ] mass: 173.054000 reduced_to: 15 - symbol: Yb # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.535086025000000 ] mass: 173.054000 reduced_to: 15 - symbol: Cl # 17 coordinates: [ 0.465418030000000, 0.534581970000000, 0.144001460000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.465418030000000, 0.534581970000000, 0.644001460000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.861309050000000, 0.722618090000000, 0.055486710000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.861309050000000, 0.722618090000000, 0.555486710000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.534581970000000, 0.465418030000000, 0.394001460000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.534581970000000, 0.465418030000000, 0.894001460000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.465418030000000, 0.930836060000000, 0.144001460000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.465418030000000, 0.930836060000000, 0.644001460000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 25 coordinates: [ 0.861309050000000, 0.138690950000000, 0.055486710000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.861309050000000, 0.138690950000000, 0.555486710000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.534581970000000, 0.069163940000000, 0.394001460000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.534581970000000, 0.069163940000000, 0.894001460000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 29 coordinates: [ 0.930836060000000, 0.465418030000000, 0.394001460000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.930836060000000, 0.465418030000000, 0.894001460000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.069163940000000, 0.534581970000000, 0.144001460000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.069163940000000, 0.534581970000000, 0.644001460000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 33 coordinates: [ 0.277381910000000, 0.138690950000000, 0.055486710000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.277381910000000, 0.138690950000000, 0.555486710000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.138690950000000, 0.861309050000000, 0.305486710000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.138690950000000, 0.861309050000000, 0.805486710000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 37 coordinates: [ 0.138690950000000, 0.277381910000000, 0.305486710000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.138690950000000, 0.277381910000000, 0.805486710000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.722618090000000, 0.861309050000000, 0.305486710000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.722618090000000, 0.861309050000000, 0.805486710000000 ] mass: 35.453000 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.447386375000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.947386375000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.197386375000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.697386375000000 ] mass: 15.999400 reduced_to: 43born_effective_charge:- # 1 (Yb) - [ 2.295987380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.295987380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.909788790000000 ]- # 2 (Yb) - [ 2.490828780000000, -0.007824830000000, -0.113771880000000 ] - [ -0.007824830000000, 2.499864120000000, -0.065686220000000 ] - [ -0.085541880000000, -0.049387630000000, 2.462921890000000 ]- # 3 (Yb) - [ 2.490828780000000, -0.007824830000000, 0.113771880000000 ] - [ -0.007824830000000, 2.499864120000000, 0.065686220000000 ] - [ 0.085541880000000, 0.049387630000000, 2.462921890000000 ]- # 4 (Yb) - [ 2.490828783439705, 0.007824831995621, -0.113771875233853 ] - [ 0.007824831976209, 2.499864116560295, 0.065686228255209 ] - [ -0.085541882186181, 0.049387626213424, 2.462921890000000 ]- # 5 (Yb) - [ 2.504381786560295, -0.000000001981062, -0.000000004766147 ] - [ -0.000000001990767, 2.486311113439706, -0.131372448255209 ] - [ 0.000000002186181, -0.098775256213424, 2.462921890000000 ]- # 6 (Yb) - [ 2.504381786560295, -0.000000001981062, 0.000000004766147 ] - [ -0.000000001990767, 2.486311113439706, 0.131372448255209 ] - [ -0.000000002186181, 0.098775256213424, 2.462921890000000 ]- # 7 (Yb) - [ 2.490828783439705, 0.007824831995621, 0.113771875233853 ] - [ 0.007824831976209, 2.499864116560295, -0.065686228255209 ] - [ 0.085541882186181, -0.049387626213424, 2.462921890000000 ]- # 8 (Yb) - [ 2.295987380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.295987380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.909788790000000 ]- # 9 (Cl) - [ -1.234662280000000, 0.074340710000000, -0.037467920000000 ] - [ 0.074340710000000, -1.148821030000000, 0.021632120000000 ] - [ -0.050679960000000, 0.029260090000000, -1.421671610000000 ]- # 10 (Cl) - [ -1.526363220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.987686450000000, 0.132096550000000 ] - [ 0.000000000000000, 0.118072280000000, -1.175695140000000 ]- # 11 (Cl) - [ -1.234662280000000, 0.074340710000000, 0.037467920000000 ] - [ 0.074340710000000, -1.148821030000000, -0.021632120000000 ] - [ 0.050679960000000, -0.029260090000000, -1.421671610000000 ]- # 12 (Cl) - [ -1.105900399104628, -0.000000003449799, -0.000000005469332 ] - [ -0.000000003357590, -1.277582910895372, -0.043264230526839 ] - [ -0.000000001241304, -0.058520177849999, -1.421671610000000 ]- # 13 (Cl) - [ -1.122355642500000, -0.233253883768933, 0.114398968123229 ] - [ -0.233253883479614, -1.391694027500000, -0.066048275000000 ] - [ 0.102253593899334, -0.059036140000000, -1.175695140000000 ]- # 14 (Cl) - [ -1.105900399104628, -0.000000003449799, 0.000000005469332 ] - [ -0.000000003357590, -1.277582910895372, 0.043264230526839 ] - [ 0.000000001241304, 0.058520177849999, -1.421671610000000 ]- # 15 (Cl) - [ -1.234662285895372, -0.074340706688515, -0.037467925469332 ] - [ -0.074340706504096, -1.148821024104628, -0.021632110526839 ] - [ -0.050679961241304, -0.029260087849999, -1.421671610000000 ]- # 16 (Cl) - [ -1.234662285895372, -0.074340706688515, 0.037467925469332 ] - [ -0.074340706504096, -1.148821024104628, 0.021632110526839 ] - [ 0.050679961241304, 0.029260087849999, -1.421671610000000 ]- # 17 (Cl) - [ -1.122355642500000, 0.233253883768933, -0.114398968123229 ] - [ 0.233253883479614, -1.391694027500000, -0.066048275000000 ] - [ -0.102253593899334, -0.059036140000000, -1.175695140000000 ]- # 18 (Cl) - [ -1.122355642500000, -0.233253883768933, -0.114398968123229 ] - [ -0.233253883479614, -1.391694027500000, 0.066048275000000 ] - [ -0.102253593899334, 0.059036140000000, -1.175695140000000 ]- # 19 (Cl) - [ -1.526363220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.987686450000000, -0.132096550000000 ] - [ -0.000000000000000, -0.118072280000000, -1.175695140000000 ]- # 20 (Cl) - [ -1.122355642500000, 0.233253883768933, 0.114398968123229 ] - [ 0.233253883479614, -1.391694027500000, 0.066048275000000 ] - [ 0.102253593899334, 0.059036140000000, -1.175695140000000 ]- # 21 (O) - [ -2.435727280000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.435727280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.506454220000000 ]- # 22 (O) - [ -2.435727280000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.435727280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.506454220000000 ]dielectric_constant: - [ 3.520491860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.520491860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.577245540000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0356513900000000, 0.0000428900000000, 0.0005377200000000 ] - [ -0.0002989500000000, 0.0000001900000000, 0.0001450600000000 ] - [ -0.0010832100000000, -0.0057413700000000, 0.0006845500000000 ] - [ -0.0000466800000000, -0.0002501800000000, -0.0000825000000000 ] - [ 0.0004950800000000, 0.0020897400000000, 0.0083613500000000 ] - [ 0.0000277200000000, 0.0019100400000000, -0.0021915800000000 ] - [ 0.0004519800000000, -0.0020366800000000, -0.0083709600000000 ] - [ -0.0000669400000000, -0.0018501000000000, 0.0021271700000000 ] - [ -0.0030999300000000, -0.0000260000000000, -0.0000550800000000 ] - [ -0.0032759300000000, -0.0000576200000000, -0.0000291700000000 ] - [ 0.0088569900000000, 0.0000509800000000, -0.0000374700000000 ] - [ 0.0003853900000000, 0.0000549200000000, -0.0000280800000000 ] - [ -0.0009829600000000, 0.0056785100000000, -0.0007448200000000 ] - [ 0.0000487600000000, 0.0001943300000000, 0.0000240100000000 ] - [ 0.0020065400000000, 0.0000019800000000, 0.0001479400000000 ] - [ 0.0020066300000000, -0.0000054800000000, 0.0001593700000000 ] - [ 0.0111788200000000, -0.0054493500000000, -0.0085337000000000 ] - [ 0.0003660000000000, 0.0000515700000000, -0.0004068200000000 ] - [ -0.0016778500000000, -0.0000239500000000, 0.0000508000000000 ] - [ -0.0009882500000000, -0.0000261900000000, 0.0000424000000000 ] - [ -0.0036832700000000, 0.0027632100000000, -0.0024668700000000 ] - [ -0.0004191000000000, 0.0002488500000000, 0.0004345400000000 ] - [ 0.0017814800000000, 0.0001949300000000, -0.0000040800000000 ] - [ 0.0004532100000000, 0.0002493800000000, -0.0000478900000000 ] - [ 0.0000817400000000, -0.0010158500000000, -0.0002067300000000 ] - [ 0.0000554700000000, -0.0006033500000000, 0.0000123200000000 ] - [ 0.0010805500000000, -0.0002364000000000, -0.0000483600000000 ] - [ 0.0000110900000000, -0.0002481500000000, -0.0000493400000000 ] - [ -0.0032548300000000, -0.0024904800000000, 0.0023415600000000 ] - [ 0.0000098300000000, -0.0000002700000000, -0.0005345200000000 ] - [ 0.0104838500000000, 0.0050019500000000, 0.0080813300000000 ] - [ -0.0000706200000000, -0.0003012800000000, 0.0003115600000000 ] - [ 0.0001240600000000, 0.0010403900000000, 0.0003014800000000 ] - [ 0.0001041900000000, 0.0006299900000000, 0.0000781200000000 ] - [ 0.0013003400000000, 0.0006603600000000, 0.0000182900000000 ] - [ -0.0000252500000000, 0.0000671000000000, -0.0001147200000000 ] - [ 0.0024631000000000, 0.0000249000000000, 0.0000414800000000 ] - [ 0.0000910800000000, 0.0000250000000000, 0.0000474400000000 ] - [ 0.0015742200000000, -0.0005235800000000, 0.0000903000000000 ] - [ -0.0000686100000000, -0.0000921400000000, 0.0002086400000000 ] - [ 0.0093483400000000, -0.0000094400000000, -0.0001380300000000 ] - [ 0.0013831600000000, -0.0000020900000000, -0.0000513500000000 ] - [ -0.0014000400000000, 0.0000084000000000, -0.0000477200000000 ] - [ -0.0000758200000000, 0.0000003100000000, -0.0000576600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1281859600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056962200000000 ] - [ 0.0013503300000000, 0.0007796200000000, -0.0082626900000000 ] - [ -0.0002234900000000, -0.0001290300000000, 0.0037543600000000 ] - [ 0.0111589600000000, 0.0064426300000000, 0.0093294200000000 ] - [ -0.0020814100000000, -0.0012017000000000, 0.0056740400000000 ] - [ -0.0111589600000000, 0.0064426300000000, 0.0093294200000000 ] - [ 0.0020814100000000, -0.0012017000000000, 0.0056740400000000 ] - [ 0.0000000000000000, -0.0128852500000000, 0.0093294200000000 ] - [ 0.0000000000000000, 0.0024034000000000, 0.0056740400000000 ] - [ 0.0000000000000000, -0.0015592300000000, -0.0082626900000000 ] - [ 0.0000000000000000, 0.0002580600000000, 0.0037543600000000 ] - [ -0.0013503300000000, 0.0007796200000000, -0.0082626900000000 ] - [ 0.0002234900000000, -0.0001290300000000, 0.0037543600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033690600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033640400000000 ] - [ -0.0051395800000000, 0.0029673400000000, 0.0094199100000000 ] - [ -0.0003775300000000, 0.0002179700000000, -0.0028140100000000 ] - [ 0.0000000000000000, 0.0006793100000000, -0.0002156100000000 ] - [ 0.0000000000000000, 0.0005635800000000, -0.0011758300000000 ] - [ -0.0031119000000000, 0.0017966500000000, 0.0021053400000000 ] - [ 0.0001672800000000, -0.0000965800000000, -0.0024113100000000 ] - [ 0.0000000000000000, -0.0059346700000000, 0.0094199100000000 ] - [ 0.0000000000000000, -0.0004359400000000, -0.0028140100000000 ] - [ 0.0005883000000000, -0.0003396500000000, -0.0002156100000000 ] - [ 0.0004880800000000, -0.0002817900000000, -0.0011758300000000 ] - [ 0.0000000000000000, -0.0035933100000000, 0.0021053400000000 ] - [ 0.0000000000000000, 0.0001931600000000, -0.0024113100000000 ] - [ 0.0031119000000000, 0.0017966500000000, 0.0021053400000000 ] - [ -0.0001672800000000, -0.0000965800000000, -0.0024113100000000 ] - [ 0.0051395800000000, 0.0029673400000000, 0.0094199100000000 ] - [ 0.0003775300000000, 0.0002179700000000, -0.0028140100000000 ] - [ -0.0005883000000000, -0.0003396500000000, -0.0002156100000000 ] - [ -0.0004880800000000, -0.0002817900000000, -0.0011758300000000 ] - [ 0.0012955900000000, -0.0007480100000000, 0.0057182600000000 ] - [ -0.0002017400000000, 0.0001164700000000, -0.0019785700000000 ] - [ 0.0000000000000000, 0.0014960200000000, 0.0057182600000000 ] - [ 0.0000000000000000, -0.0002329400000000, -0.0019785700000000 ] - [ -0.0012955900000000, -0.0007480100000000, 0.0057182600000000 ] - [ 0.0002017400000000, 0.0001164700000000, -0.0019785700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0619961500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056674700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056816000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036835600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1250930800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053671100000000 ] - [ -0.0014809400000000, -0.0008550200000000, 0.0082080700000000 ] - [ 0.0001274600000000, 0.0000735900000000, -0.0037964300000000 ] - [ -0.0109233300000000, -0.0063065900000000, -0.0092893000000000 ] - [ 0.0021964300000000, 0.0012681100000000, -0.0057308500000000 ] - [ 0.0109233300000000, -0.0063065900000000, -0.0092893000000000 ] - [ -0.0021964300000000, 0.0012681100000000, -0.0057308500000000 ] - [ 0.0000000000000000, 0.0126131800000000, -0.0092893000000000 ] - [ 0.0000000000000000, -0.0025362200000000, -0.0057308500000000 ] - [ 0.0000000000000000, 0.0017100500000000, 0.0082080700000000 ] - [ 0.0000000000000000, -0.0001471800000000, -0.0037964300000000 ] - [ 0.0014809400000000, -0.0008550200000000, 0.0082080700000000 ] - [ -0.0001274600000000, 0.0000735900000000, -0.0037964300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030404500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030440400000000 ] - [ 0.0059510200000000, -0.0034358200000000, -0.0098564900000000 ] - [ 0.0008308500000000, -0.0004796900000000, 0.0027144100000000 ] - [ 0.0000000000000000, -0.0006943000000000, 0.0002846400000000 ] - [ 0.0000000000000000, -0.0005758600000000, 0.0012486300000000 ] - [ 0.0026232800000000, -0.0015145500000000, -0.0021627600000000 ] - [ -0.0006255500000000, 0.0003611600000000, 0.0023125400000000 ] - [ 0.0000000000000000, 0.0068716500000000, -0.0098564900000000 ] - [ 0.0000000000000000, 0.0009593900000000, 0.0027144100000000 ] - [ -0.0006012800000000, 0.0003471500000000, 0.0002846400000000 ] - [ -0.0004987100000000, 0.0002879300000000, 0.0012486300000000 ] - [ 0.0000000000000000, 0.0030291000000000, -0.0021627600000000 ] - [ 0.0000000000000000, -0.0007223200000000, 0.0023125400000000 ] - [ -0.0026232800000000, -0.0015145500000000, -0.0021627600000000 ] - [ 0.0006255500000000, 0.0003611600000000, 0.0023125400000000 ] - [ -0.0059510200000000, -0.0034358200000000, -0.0098564900000000 ] - [ -0.0008308500000000, -0.0004796900000000, 0.0027144100000000 ] - [ 0.0006012800000000, 0.0003471500000000, 0.0002846400000000 ] - [ 0.0004987100000000, 0.0002879300000000, 0.0012486300000000 ] - [ -0.0012816200000000, 0.0007399400000000, -0.0056235100000000 ] - [ 0.0002172400000000, -0.0001254200000000, 0.0020456400000000 ] - [ 0.0000000000000000, -0.0014798900000000, -0.0056235100000000 ] - [ 0.0000000000000000, 0.0002508400000000, 0.0020456400000000 ] - [ 0.0012816200000000, 0.0007399400000000, -0.0056235100000000 ] - [ -0.0002172400000000, -0.0001254200000000, 0.0020456400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0580543800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055590900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0057787600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035688100000000 ]- atom: 3 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010349700000000, -0.0056945900000000, 0.0015656400000000 ] - [ 0.0000013200000000, -0.0002224600000000, -0.0000243000000000 ] - [ -0.0888260500000000, -0.0239601700000000, 0.0118086600000000 ] - [ -0.0005524000000000, -0.0000449000000000, -0.0000341100000000 ] - [ 0.0014082600000000, -0.0012188400000000, 0.0008961700000000 ] - [ 0.0014038700000000, -0.0012213800000000, -0.0007441400000000 ] - [ -0.0023622000000000, -0.0006894300000000, -0.0011809200000000 ] - [ -0.0023593300000000, 0.0010661300000000, -0.0004679800000000 ] - [ 0.0000272400000000, -0.0024249200000000, -0.0042381900000000 ] - [ 0.0015471000000000, -0.0015551200000000, 0.0018993700000000 ] - [ 0.0024762900000000, 0.0121181900000000, 0.0022663200000000 ] - [ -0.0000650300000000, 0.0002068000000000, -0.0002861600000000 ] - [ 0.0211689400000000, -0.0013532600000000, 0.0023682000000000 ] - [ 0.0003177600000000, 0.0000134900000000, -0.0002186300000000 ] - [ 0.0004615900000000, 0.0020688900000000, -0.0109164200000000 ] - [ -0.0000245900000000, 0.0018817000000000, 0.0022882800000000 ] - [ 0.0022341400000000, 0.0014390900000000, -0.0010140300000000 ] - [ 0.0004602800000000, 0.0001444200000000, 0.0000340200000000 ] - [ -0.0000049400000000, -0.0010061800000000, 0.0002591600000000 ] - [ -0.0001013900000000, -0.0001539500000000, 0.0003905500000000 ] - [ 0.0030282500000000, -0.0003586100000000, -0.0010763500000000 ] - [ 0.0004951400000000, 0.0002041600000000, -0.0000051000000000 ] - [ 0.0008759700000000, 0.0031977200000000, 0.0016004900000000 ] - [ 0.0001914700000000, 0.0004979700000000, -0.0005812800000000 ] - [ -0.0017606500000000, -0.0000424800000000, 0.0005862400000000 ] - [ -0.0009177300000000, -0.0003377000000000, 0.0001612000000000 ] - [ 0.0071642500000000, -0.0018299600000000, 0.0031036600000000 ] - [ 0.0004764000000000, 0.0001359600000000, 0.0003986200000000 ] - [ -0.0021605700000000, -0.0010691000000000, -0.0004798800000000 ] - [ -0.0002669800000000, -0.0001572400000000, 0.0003959600000000 ] - [ -0.0013251100000000, 0.0000014500000000, -0.0009226800000000 ] - [ -0.0004578100000000, -0.0000706600000000, 0.0001912800000000 ] - [ 0.0048809400000000, 0.0009834800000000, 0.0045000000000000 ] - [ 0.0010230100000000, -0.0000540900000000, 0.0007174700000000 ] - [ 0.0027407800000000, -0.0002285400000000, 0.0002103100000000 ] - [ 0.0001478600000000, -0.0001892700000000, 0.0000747300000000 ] - [ 0.0115745500000000, -0.0009226400000000, -0.0024526800000000 ] - [ -0.0001418700000000, 0.0001071000000000, -0.0000803000000000 ] - [ -0.0010076600000000, 0.0004540000000000, 0.0000189400000000 ] - [ -0.0000878700000000, 0.0000022200000000, 0.0001751900000000 ] - [ 0.0009327600000000, 0.0026310500000000, 0.0004153300000000 ] - [ 0.0002101500000000, 0.0010755600000000, 0.0003735900000000 ] - [ 0.0380697300000000, 0.0166209800000000, -0.0115552600000000 ] - [ 0.0001391000000000, -0.0000448600000000, -0.0004209400000000 ]- atom: 3 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010310100000000, 0.0057252400000000, -0.0012630000000000 ] - [ -0.0000007900000000, 0.0002223800000000, 0.0003288600000000 ] - [ 0.0871769000000000, 0.0225882900000000, -0.0113705700000000 ] - [ 0.0004569300000000, -0.0000084700000000, -0.0000229500000000 ] - [ -0.0013109100000000, 0.0012683100000000, -0.0009556200000000 ] - [ -0.0013152400000000, 0.0012659000000000, 0.0006876800000000 ] - [ 0.0022542300000000, 0.0007512300000000, 0.0011092300000000 ] - [ 0.0022571000000000, -0.0009979000000000, 0.0004130100000000 ] - [ -0.0000190200000000, 0.0023313000000000, 0.0042092500000000 ] - [ -0.0015342700000000, 0.0014484400000000, -0.0019681300000000 ] - [ -0.0024718900000000, -0.0119390200000000, -0.0023068800000000 ] - [ 0.0000629200000000, -0.0000984600000000, 0.0002257700000000 ] - [ -0.0208704400000000, 0.0012905900000000, -0.0024244800000000 ] - [ -0.0002243700000000, -0.0000680900000000, 0.0001589300000000 ] - [ -0.0004860400000000, -0.0020578100000000, 0.0111669900000000 ] - [ 0.0000145200000000, -0.0018783700000000, -0.0019850200000000 ] - [ -0.0018152600000000, -0.0016783100000000, 0.0009082500000000 ] - [ -0.0000332700000000, -0.0003933600000000, -0.0001311900000000 ] - [ 0.0000040100000000, 0.0009513600000000, -0.0001638500000000 ] - [ 0.0001041200000000, 0.0001040900000000, -0.0002952600000000 ] - [ -0.0034599900000000, 0.0005656200000000, 0.0009331400000000 ] - [ -0.0009215100000000, 0.0000461500000000, -0.0000929300000000 ] - [ -0.0007874600000000, -0.0027254100000000, -0.0017326900000000 ] - [ -0.0001902100000000, 0.0000012200000000, 0.0004826200000000 ] - [ 0.0017120000000000, 0.0000725200000000, -0.0004788800000000 ] - [ 0.0008796400000000, 0.0003668600000000, -0.0000698800000000 ] - [ -0.0069328400000000, 0.0012084500000000, -0.0029559400000000 ] - [ -0.0004735400000000, -0.0006322400000000, -0.0004941700000000 ] - [ 0.0025861000000000, 0.0013019800000000, 0.0003720500000000 ] - [ 0.0006949700000000, 0.0004041800000000, -0.0004897000000000 ] - [ 0.0009052500000000, -0.0002592200000000, 0.0008291800000000 ] - [ 0.0000283000000000, -0.0001813900000000, -0.0002924400000000 ] - [ -0.0048182200000000, -0.0009603800000000, -0.0044551200000000 ] - [ -0.0009806600000000, 0.0000793200000000, -0.0006259100000000 ] - [ -0.0027256200000000, 0.0001170500000000, -0.0001003100000000 ] - [ -0.0001023500000000, 0.0001613900000000, 0.0000170300000000 ] - [ -0.0124255500000000, 0.0011648700000000, 0.0027901200000000 ] - [ 0.0001397000000000, -0.0000559800000000, 0.0001719100000000 ] - [ 0.0009647000000000, -0.0004589000000000, 0.0000662600000000 ] - [ 0.0000445800000000, -0.0000259900000000, -0.0000833700000000 ] - [ -0.0009349900000000, -0.0026432900000000, -0.0005341800000000 ] - [ -0.0002097900000000, -0.0010741700000000, -0.0004838300000000 ] - [ -0.0361344400000000, -0.0153450600000000, 0.0105938100000000 ] - [ -0.0001382900000000, 0.0000451000000000, 0.0003122400000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007101900000000, 0.0004100300000000, -0.0080735300000000 ] - [ -0.0000534300000000, -0.0000308500000000, 0.0039379800000000 ] - [ 0.0114441400000000, 0.0066072800000000, -0.0612520300000000 ] - [ -0.0000526800000000, -0.0000304100000000, 0.0045185400000000 ] - [ 0.0007673400000000, 0.0004430200000000, 0.0024175500000000 ] - [ -0.0008772100000000, -0.0005064500000000, 0.0024244700000000 ] - [ -0.0004908100000000, -0.0024690900000000, 0.0022816900000000 ] - [ -0.0011899100000000, 0.0042371100000000, 0.0022877500000000 ] - [ -0.0023837000000000, 0.0008094900000000, 0.0022816900000000 ] - [ 0.0030744900000000, -0.0031490500000000, 0.0022877500000000 ] - [ -0.0001134100000000, -0.0026673400000000, -0.0076281700000000 ] - [ -0.0000666400000000, 0.0003143200000000, 0.0030927900000000 ] - [ -0.0023666900000000, 0.0012354500000000, -0.0076281700000000 ] - [ 0.0002388900000000, -0.0002148700000000, 0.0030927900000000 ] - [ -0.0083122500000000, -0.0047990800000000, 0.0094310300000000 ] - [ 0.0021705400000000, 0.0012531600000000, 0.0058743500000000 ] - [ -0.0006379500000000, 0.0017998100000000, 0.0022989400000000 ] - [ 0.0003681500000000, -0.0003114400000000, -0.0020228100000000 ] - [ 0.0002102200000000, -0.0002648000000000, 0.0006700300000000 ] - [ -0.0003785800000000, -0.0001332000000000, -0.0013547500000000 ] - [ 0.0000187600000000, 0.0052152400000000, 0.0074198100000000 ] - [ 0.0000819200000000, 0.0008412700000000, -0.0023344600000000 ] - [ 0.0012397000000000, -0.0014523900000000, 0.0022989400000000 ] - [ -0.0000856400000000, 0.0004745500000000, -0.0020228100000000 ] - [ -0.0001242100000000, 0.0003144600000000, 0.0006700300000000 ] - [ -0.0003046400000000, -0.0002612600000000, -0.0013547500000000 ] - [ 0.0045259100000000, -0.0025913700000000, 0.0074198100000000 ] - [ 0.0007695200000000, -0.0003496900000000, -0.0023344600000000 ] - [ 0.0001706600000000, 0.0000985300000000, 0.0009275700000000 ] - [ 0.0003553700000000, 0.0002051700000000, -0.0014580700000000 ] - [ -0.0004884300000000, -0.0002820000000000, 0.0021063900000000 ] - [ -0.0001632400000000, -0.0000942500000000, -0.0015555000000000 ] - [ 0.0049925600000000, 0.0028824600000000, 0.0186551200000000 ] - [ -0.0000576000000000, -0.0000332600000000, -0.0030174600000000 ] - [ -0.0007237200000000, -0.0021828300000000, 0.0035465200000000 ] - [ -0.0001192200000000, -0.0001359600000000, -0.0016808500000000 ] - [ -0.0022522500000000, 0.0004646500000000, 0.0035465200000000 ] - [ -0.0001773500000000, -0.0000352700000000, -0.0016808500000000 ] - [ -0.0003601700000000, -0.0002079500000000, 0.0028621700000000 ] - [ 0.0002074200000000, 0.0001197600000000, -0.0014608100000000 ] - [ 0.0010210100000000, 0.0005894800000000, 0.0006044900000000 ] - [ 0.0003843500000000, 0.0002219100000000, -0.0028403600000000 ] - [ -0.0108511700000000, -0.0062649300000000, 0.0165944300000000 ] - [ -0.0001202400000000, -0.0000694200000000, -0.0038492700000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007190500000000, -0.0004151400000000, 0.0083933800000000 ] - [ 0.0000528500000000, 0.0000305100000000, -0.0036167200000000 ] - [ -0.0117092900000000, -0.0067603600000000, 0.0618823500000000 ] - [ -0.0000435500000000, -0.0000251500000000, -0.0045648900000000 ] - [ -0.0006627200000000, -0.0003826200000000, -0.0024763300000000 ] - [ 0.0009768800000000, 0.0005640000000000, -0.0024693200000000 ] - [ 0.0003883600000000, 0.0025070700000000, -0.0023476200000000 ] - [ 0.0010980700000000, -0.0041939700000000, -0.0023414700000000 ] - [ 0.0023653600000000, -0.0009172100000000, -0.0023476200000000 ] - [ -0.0030830500000000, 0.0030479400000000, -0.0023414700000000 ] - [ 0.0001058500000000, 0.0027410600000000, 0.0075712000000000 ] - [ 0.0000677700000000, -0.0001970600000000, -0.0031514300000000 ] - [ 0.0024267500000000, -0.0012788600000000, 0.0075712000000000 ] - [ -0.0001367700000000, 0.0001572300000000, -0.0031514300000000 ] - [ 0.0084205500000000, 0.0048616100000000, -0.0091888500000000 ] - [ -0.0021484200000000, -0.0012403900000000, -0.0055340900000000 ] - [ 0.0010982400000000, -0.0020431400000000, -0.0024281100000000 ] - [ 0.0001003700000000, 0.0000381300000000, 0.0019442000000000 ] - [ -0.0002081900000000, 0.0002633800000000, -0.0006112900000000 ] - [ 0.0003812200000000, 0.0001291700000000, 0.0014254100000000 ] - [ -0.0004820800000000, -0.0046011900000000, -0.0072085700000000 ] - [ -0.0005507900000000, -0.0005796300000000, 0.0022564300000000 ] - [ -0.0012202900000000, 0.0019726800000000, -0.0024281100000000 ] - [ 0.0000832100000000, 0.0000678600000000, 0.0019442000000000 ] - [ 0.0001240000000000, -0.0003119900000000, -0.0006112900000000 ] - [ 0.0003024800000000, 0.0002655600000000, 0.0014254100000000 ] - [ -0.0042257900000000, 0.0018831100000000, -0.0072085700000000 ] - [ -0.0007773700000000, -0.0001871900000000, 0.0022564300000000 ] - [ 0.0002937600000000, 0.0001696000000000, -0.0010010200000000 ] - [ 0.0001099900000000, 0.0000635000000000, 0.0013773400000000 ] - [ 0.0000233700000000, 0.0000134900000000, -0.0021974000000000 ] - [ -0.0003050100000000, -0.0001761000000000, 0.0014750900000000 ] - [ -0.0053386100000000, -0.0030822500000000, -0.0196912400000000 ] - [ 0.0000621600000000, 0.0000358900000000, 0.0030486600000000 ] - [ 0.0007312400000000, 0.0021902100000000, -0.0034923800000000 ] - [ 0.0001232000000000, 0.0001342300000000, 0.0017446600000000 ] - [ 0.0022623900000000, -0.0004618300000000, -0.0034923800000000 ] - [ 0.0001778500000000, 0.0000395800000000, 0.0017446600000000 ] - [ 0.0003471900000000, 0.0002004500000000, -0.0027955500000000 ] - [ -0.0002115000000000, -0.0001221100000000, 0.0015250000000000 ] - [ -0.0010193100000000, -0.0005885000000000, -0.0007099100000000 ] - [ -0.0003912000000000, -0.0002258600000000, 0.0027248700000000 ] - [ 0.0109940400000000, 0.0063474100000000, -0.0166422500000000 ] - [ 0.0001158400000000, 0.0000668800000000, 0.0037388100000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0107022900000000, -0.0051266000000000, -0.0052214000000000 ] - [ 0.0001469000000000, 0.0001746700000000, -0.0004516400000000 ] - [ 0.0019823000000000, 0.0022347800000000, -0.0008876600000000 ] - [ 0.0001969100000000, 0.0001872800000000, 0.0001050300000000 ] - [ 0.0007545800000000, 0.0002764800000000, -0.0003421500000000 ] - [ 0.0032923000000000, 0.0006981200000000, -0.0002689300000000 ] - [ -0.0005294500000000, 0.0003076000000000, 0.0000934500000000 ] - [ -0.0024287600000000, 0.0012123400000000, -0.0000865800000000 ] - [ 0.0001898100000000, -0.0002741600000000, 0.0004297400000000 ] - [ 0.0067565300000000, 0.0014975200000000, 0.0039641500000000 ] - [ -0.0023923500000000, -0.0009752200000000, -0.0020863600000000 ] - [ -0.0002277600000000, 0.0000502600000000, 0.0001904900000000 ] - [ -0.0010676800000000, -0.0001525600000000, 0.0002280000000000 ] - [ -0.0001944500000000, -0.0000823000000000, -0.0000985900000000 ] - [ -0.0034684000000000, 0.0026348200000000, 0.0030327500000000 ] - [ -0.0002036100000000, 0.0001249000000000, -0.0002408800000000 ] - [ -0.0436129700000000, 0.0007500800000000, 0.0036866600000000 ] - [ -0.0000332000000000, -0.0000962800000000, -0.0000143000000000 ] - [ 0.0102181000000000, 0.0050863100000000, -0.0046845500000000 ] - [ 0.0000674100000000, 0.0000225100000000, 0.0001203600000000 ] - [ -0.0003297700000000, -0.0001936100000000, 0.0020161300000000 ] - [ -0.0003300900000000, -0.0001924300000000, -0.0021253500000000 ] - [ 0.0011894100000000, -0.0026758700000000, -0.0001461000000000 ] - [ -0.0000064400000000, 0.0001538600000000, -0.0000325700000000 ] - [ 0.0004963200000000, 0.0003704700000000, -0.0001614400000000 ] - [ 0.0001077200000000, 0.0000364100000000, 0.0000983600000000 ] - [ 0.0000265300000000, -0.0005067100000000, 0.0001886000000000 ] - [ 0.0000049800000000, -0.0004956200000000, -0.0001531200000000 ] - [ 0.0008958200000000, -0.0000214000000000, 0.0004212700000000 ] - [ 0.0008941200000000, 0.0000069700000000, -0.0000372800000000 ] - [ 0.0064559500000000, -0.0003979900000000, -0.0004107700000000 ] - [ -0.0000617600000000, -0.0001226700000000, -0.0000154000000000 ] - [ -0.0011783600000000, -0.0007750700000000, -0.0002685900000000 ] - [ -0.0000997100000000, -0.0000551000000000, 0.0000854600000000 ] - [ 0.0008457900000000, -0.0001107100000000, 0.0002150700000000 ] - [ 0.0001750200000000, -0.0000306500000000, -0.0000317700000000 ] - [ 0.0017371700000000, 0.0025756700000000, -0.0030261600000000 ] - [ -0.0002793400000000, 0.0003718700000000, 0.0011533800000000 ] - [ -0.0005209500000000, 0.0019307500000000, 0.0020685900000000 ] - [ -0.0001441700000000, 0.0000627400000000, 0.0000788600000000 ] - [ -0.0008101500000000, 0.0002503200000000, -0.0030823300000000 ] - [ 0.0015519600000000, -0.0024265000000000, 0.0033654800000000 ] - [ 0.0091012900000000, -0.0061883500000000, 0.0023376800000000 ] - [ 0.0001301500000000, -0.0001169500000000, -0.0000055400000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0109604000000000, 0.0053251400000000, 0.0058551200000000 ] - [ -0.0001496700000000, -0.0001769400000000, 0.0007441800000000 ] - [ -0.0020676500000000, -0.0023115200000000, 0.0008476600000000 ] - [ -0.0002964000000000, -0.0002451400000000, -0.0001642400000000 ] - [ -0.0006618100000000, -0.0002224800000000, 0.0002886500000000 ] - [ -0.0031956400000000, -0.0006572500000000, 0.0002301300000000 ] - [ 0.0004332500000000, -0.0002538900000000, -0.0001537200000000 ] - [ 0.0023175300000000, -0.0011585900000000, 0.0000338200000000 ] - [ -0.0001920000000000, 0.0001650400000000, -0.0004858000000000 ] - [ -0.0069663600000000, -0.0017560700000000, -0.0042864000000000 ] - [ 0.0025794600000000, 0.0011171100000000, 0.0021082300000000 ] - [ 0.0002307600000000, 0.0000617600000000, -0.0002474300000000 ] - [ 0.0011608000000000, 0.0001078700000000, -0.0002847200000000 ] - [ 0.0002930500000000, 0.0000283500000000, 0.0000420600000000 ] - [ 0.0034721700000000, -0.0026204000000000, -0.0027169300000000 ] - [ 0.0002055300000000, -0.0001245400000000, 0.0005377200000000 ] - [ 0.0442182800000000, -0.0011112100000000, -0.0039578500000000 ] - [ 0.0004656500000000, -0.0001527000000000, -0.0000821300000000 ] - [ -0.0100499800000000, -0.0050100300000000, 0.0046726700000000 ] - [ -0.0000684600000000, -0.0000683600000000, -0.0000297100000000 ] - [ -0.0001123100000000, 0.0004436800000000, -0.0021171700000000 ] - [ -0.0001126800000000, 0.0004449100000000, 0.0020355800000000 ] - [ -0.0011893700000000, 0.0031921400000000, 0.0000486000000000 ] - [ 0.0000077400000000, 0.0003460600000000, -0.0000641400000000 ] - [ -0.0005338500000000, -0.0003529200000000, 0.0002492500000000 ] - [ -0.0001487900000000, -0.0000143200000000, -0.0000077100000000 ] - [ -0.0000278900000000, 0.0000069100000000, -0.0002866000000000 ] - [ -0.0000046100000000, -0.0000078800000000, 0.0000561500000000 ] - [ -0.0004580900000000, 0.0002669200000000, -0.0005107800000000 ] - [ -0.0004596800000000, 0.0002435300000000, -0.0000614100000000 ] - [ -0.0070394700000000, 0.0001512200000000, 0.0003158400000000 ] - [ -0.0003709500000000, -0.0001281200000000, -0.0000811700000000 ] - [ 0.0012079300000000, 0.0008486400000000, 0.0003766200000000 ] - [ 0.0001396400000000, 0.0000780000000000, 0.0000052600000000 ] - [ -0.0007993700000000, 0.0000941200000000, -0.0001254000000000 ] - [ -0.0001334600000000, 0.0000077900000000, 0.0001209200000000 ] - [ -0.0017404200000000, -0.0025499300000000, 0.0031399800000000 ] - [ 0.0002821400000000, -0.0003293300000000, -0.0010723900000000 ] - [ 0.0004660600000000, -0.0019690500000000, -0.0019938300000000 ] - [ 0.0001018000000000, -0.0000860200000000, 0.0000183800000000 ] - [ 0.0008202300000000, -0.0002570500000000, 0.0029901500000000 ] - [ -0.0015398800000000, 0.0024304400000000, -0.0034884400000000 ] - [ -0.0089908700000000, 0.0060862300000000, -0.0023979500000000 ] - [ -0.0001319800000000, 0.0001178700000000, -0.0001010400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0084995100000000, 0.0049071900000000, 0.0099601400000000 ] - [ -0.0003571300000000, 0.0002061900000000, -0.0026080500000000 ] - [ -0.0009987900000000, 0.0024209100000000, 0.0023640500000000 ] - [ 0.0000372900000000, -0.0006844400000000, -0.0020121100000000 ] - [ 0.0000028900000000, -0.0004654000000000, -0.0023226400000000 ] - [ 0.0010473700000000, -0.0038854800000000, 0.0071470000000000 ] - [ 0.0003964400000000, -0.0002288900000000, -0.0014461900000000 ] - [ -0.0004670600000000, 0.0002696600000000, 0.0009277000000000 ] - [ 0.0004044900000000, 0.0002302000000000, -0.0023226400000000 ] - [ 0.0038886100000000, 0.0010356900000000, 0.0071470000000000 ] - [ -0.0025959600000000, -0.0003454700000000, 0.0023640500000000 ] - [ 0.0006113900000000, 0.0003099200000000, -0.0020121100000000 ] - [ 0.0009267900000000, -0.0005350800000000, 0.0021286100000000 ] - [ -0.0001953200000000, 0.0001127700000000, -0.0015440900000000 ] - [ 0.0024132100000000, -0.0013932700000000, 0.0022713500000000 ] - [ -0.0004868500000000, 0.0002810900000000, -0.0022057000000000 ] - [ 0.0043226200000000, -0.0024956600000000, -0.0480055000000000 ] - [ 0.0002496500000000, -0.0001441300000000, 0.0014521500000000 ] - [ -0.0044670500000000, -0.0018759000000000, -0.0001774600000000 ] - [ 0.0001435100000000, -0.0000703400000000, 0.0009724600000000 ] - [ 0.0018894800000000, -0.0010908900000000, 0.0061592200000000 ] - [ -0.0022626800000000, 0.0013063600000000, 0.0060253300000000 ] - [ 0.0002746100000000, -0.0000288300000000, -0.0020638400000000 ] - [ -0.0000168200000000, 0.0002789700000000, 0.0009394000000000 ] - [ 0.0003267600000000, -0.0001886600000000, -0.0013000600000000 ] - [ -0.0001446500000000, 0.0000835100000000, 0.0009795800000000 ] - [ 0.0001163300000000, -0.0001969200000000, 0.0003129000000000 ] - [ 0.0002255700000000, -0.0006558500000000, 0.0003174400000000 ] - [ 0.0002287000000000, -0.0000022900000000, 0.0003129000000000 ] - [ 0.0006807700000000, 0.0001325700000000, 0.0003174400000000 ] - [ 0.0001622700000000, -0.0002234100000000, -0.0020638400000000 ] - [ -0.0002500000000000, -0.0001249200000000, 0.0009394000000000 ] - [ -0.0006089500000000, 0.0048065300000000, -0.0001774600000000 ] - [ 0.0001326700000000, -0.0000891100000000, 0.0009724600000000 ] - [ -0.0005327900000000, 0.0003076000000000, -0.0002042000000000 ] - [ 0.0000837100000000, -0.0000483300000000, 0.0005165500000000 ] - [ -0.0034676500000000, -0.0031939000000000, 0.0032104300000000 ] - [ -0.0000341600000000, 0.0003605600000000, 0.0013842900000000 ] - [ 0.0010321700000000, 0.0046000300000000, 0.0032104300000000 ] - [ -0.0003293300000000, -0.0001506900000000, 0.0013842900000000 ] - [ 0.0000644500000000, -0.0000372100000000, 0.0034030400000000 ] - [ 0.0037336900000000, -0.0021556400000000, 0.0043814500000000 ] - [ 0.0026421500000000, -0.0015254500000000, -0.0031622000000000 ] - [ -0.0003229100000000, 0.0001864300000000, 0.0021270000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0081161300000000, -0.0046858500000000, -0.0093224500000000 ] - [ 0.0003610200000000, -0.0002084300000000, 0.0029134800000000 ] - [ 0.0009229900000000, -0.0025384800000000, -0.0023637600000000 ] - [ -0.0001283700000000, 0.0006393000000000, 0.0019537700000000 ] - [ 0.0000914500000000, 0.0005146000000000, 0.0022671900000000 ] - [ -0.0009617300000000, 0.0042720800000000, -0.0074816000000000 ] - [ -0.0004896600000000, 0.0002827100000000, 0.0013885100000000 ] - [ 0.0003836100000000, -0.0002214800000000, -0.0010015800000000 ] - [ -0.0003999400000000, -0.0003365000000000, 0.0022671900000000 ] - [ -0.0041806000000000, -0.0013031600000000, -0.0074816000000000 ] - [ 0.0026598800000000, 0.0004699000000000, -0.0023637600000000 ] - [ -0.0006178400000000, -0.0002084700000000, 0.0019537700000000 ] - [ -0.0008247200000000, 0.0004761500000000, -0.0021761300000000 ] - [ 0.0002886900000000, -0.0001666800000000, 0.0014846100000000 ] - [ -0.0023956900000000, 0.0013831500000000, -0.0020027400000000 ] - [ 0.0004816500000000, -0.0002780800000000, 0.0025122900000000 ] - [ -0.0033222000000000, 0.0019180700000000, 0.0480293200000000 ] - [ 0.0001821700000000, -0.0001051800000000, -0.0015505900000000 ] - [ 0.0044583000000000, 0.0018302000000000, 0.0002953100000000 ] - [ -0.0001423100000000, 0.0000271500000000, -0.0008847300000000 ] - [ -0.0022726100000000, 0.0013120900000000, -0.0061206000000000 ] - [ 0.0018710900000000, -0.0010802700000000, -0.0062544400000000 ] - [ -0.0002571200000000, 0.0005033800000000, 0.0019642800000000 ] - [ 0.0000174700000000, 0.0002230400000000, -0.0010368400000000 ] - [ -0.0003675200000000, 0.0002121900000000, 0.0013978100000000 ] - [ 0.0001053600000000, -0.0000608300000000, -0.0008914300000000 ] - [ -0.0001170300000000, -0.0003041900000000, -0.0004157600000000 ] - [ -0.0002311700000000, 0.0001564400000000, -0.0004112200000000 ] - [ 0.0002049200000000, 0.0002534400000000, -0.0004157600000000 ] - [ -0.0002510600000000, 0.0001219800000000, -0.0004112200000000 ] - [ -0.0005645000000000, -0.0000290200000000, 0.0019642800000000 ] - [ -0.0001844300000000, -0.0001266500000000, -0.0010368400000000 ] - [ 0.0006441500000000, -0.0047761000000000, 0.0002953100000000 ] - [ -0.0000946700000000, 0.0001096700000000, -0.0008847300000000 ] - [ 0.0005611800000000, -0.0003240000000000, 0.0002882400000000 ] - [ -0.0000442000000000, 0.0000255200000000, -0.0004231600000000 ] - [ 0.0034222700000000, 0.0031919500000000, -0.0030977600000000 ] - [ 0.0000349500000000, -0.0003162700000000, -0.0012962500000000 ] - [ -0.0010531800000000, -0.0045597500000000, -0.0030977600000000 ] - [ 0.0002913800000000, 0.0001278700000000, -0.0012962500000000 ] - [ -0.0000630800000000, 0.0000364200000000, -0.0035146900000000 ] - [ -0.0037750400000000, 0.0021795200000000, -0.0045245900000000 ] - [ -0.0026856000000000, 0.0015505300000000, 0.0030217900000000 ] - [ 0.0003255800000000, -0.0001879800000000, -0.0022389100000000 ]- atom: 19 displacement: [ -0.0049999999976743, 0.0086602540391871, 0.0000000000000000 ] forces: - [ 0.0008392800000000, 0.0006023100000000, 0.0007466700000000 ] - [ 0.0004953900000000, 0.0003780100000000, 0.0006495600000000 ] - [ -0.0008919200000000, -0.0004851000000000, -0.0003615500000000 ] - [ -0.0001075600000000, -0.0001605400000000, 0.0000504500000000 ] - [ 0.0001895200000000, 0.0001946900000000, -0.0000821200000000 ] - [ -0.0070307100000000, 0.0057960900000000, -0.0016129300000000 ] - [ -0.0000482400000000, 0.0001720700000000, 0.0000968300000000 ] - [ -0.0051190300000000, 0.0002516100000000, 0.0006898700000000 ] - [ 0.0000461200000000, -0.0001081600000000, 0.0001834100000000 ] - [ 0.0008832100000000, -0.0006837800000000, -0.0003802000000000 ] - [ -0.0015969300000000, 0.0047464000000000, -0.0051632000000000 ] - [ -0.0005585200000000, 0.0008893200000000, 0.0000305400000000 ] - [ 0.0009001200000000, -0.0015433900000000, -0.0001567400000000 ] - [ 0.0002126200000000, -0.0009725600000000, -0.0003270600000000 ] - [ -0.0012309600000000, 0.0007699300000000, -0.0011470900000000 ] - [ -0.0000453700000000, -0.0000803200000000, 0.0003655000000000 ] - [ -0.0004578600000000, -0.0018977300000000, 0.0005702400000000 ] - [ 0.0002206600000000, -0.0002597600000000, -0.0001639800000000 ] - [ 0.0304266600000000, -0.0223394800000000, 0.0078795800000000 ] - [ 0.0000603900000000, -0.0000866600000000, -0.0000182300000000 ] - [ 0.0002302800000000, 0.0002388200000000, -0.0003614300000000 ] - [ 0.0011371300000000, 0.0003415400000000, 0.0009982200000000 ] - [ -0.0005727200000000, 0.0005122200000000, 0.0002988700000000 ] - [ -0.0000865300000000, 0.0003469100000000, -0.0001756700000000 ] - [ -0.0022730800000000, 0.0037201300000000, 0.0002991900000000 ] - [ -0.0000368200000000, 0.0001186900000000, 0.0000376600000000 ] - [ -0.0000614700000000, -0.0001064600000000, -0.0001138800000000 ] - [ -0.0003238900000000, 0.0005129400000000, 0.0004923600000000 ] - [ 0.0000495700000000, 0.0002240900000000, -0.0003280300000000 ] - [ -0.0028507500000000, 0.0035497000000000, 0.0043974800000000 ] - [ -0.0095654500000000, 0.0037968200000000, -0.0038417400000000 ] - [ -0.0002888000000000, -0.0002178900000000, -0.0000217700000000 ] - [ 0.0017435300000000, 0.0015961900000000, 0.0001271600000000 ] - [ -0.0000002700000000, 0.0000417800000000, -0.0000421800000000 ] - [ 0.0000955400000000, -0.0002719200000000, 0.0001919100000000 ] - [ 0.0003406600000000, -0.0001311500000000, -0.0000970100000000 ] - [ -0.0002762000000000, 0.0002679600000000, -0.0000767600000000 ] - [ -0.0002755300000000, 0.0002682900000000, 0.0000968200000000 ] - [ -0.0004576900000000, -0.0001318500000000, 0.0010442900000000 ] - [ -0.0004580500000000, 0.0001496400000000, -0.0011269600000000 ] - [ -0.0001029900000000, -0.0001310400000000, -0.0002884400000000 ] - [ -0.0036920300000000, -0.0023656100000000, -0.0011221200000000 ] - [ 0.0003914500000000, 0.0025115300000000, -0.0022076400000000 ] - [ 0.0001472400000000, -0.0000242900000000, -0.0000299000000000 ]- atom: 19 displacement: [ 0.0049999999976743, -0.0086602540391871, 0.0000000000000000 ] forces: - [ -0.0008382800000000, -0.0006040200000000, -0.0004360000000000 ] - [ -0.0004924500000000, -0.0003771100000000, -0.0003314900000000 ] - [ 0.0007989100000000, 0.0004300100000000, 0.0003022000000000 ] - [ 0.0000137000000000, 0.0001034900000000, -0.0001054800000000 ] - [ -0.0000926900000000, -0.0001387900000000, 0.0000275600000000 ] - [ 0.0067698500000000, -0.0056731500000000, 0.0014447000000000 ] - [ -0.0000466200000000, -0.0001171400000000, -0.0001487900000000 ] - [ 0.0050715200000000, -0.0001792000000000, -0.0007680100000000 ] - [ -0.0000454500000000, -0.0000042600000000, -0.0002383200000000 ] - [ -0.0008918900000000, 0.0005667000000000, 0.0003244900000000 ] - [ 0.0015691800000000, -0.0046270700000000, 0.0051580800000000 ] - [ 0.0005579900000000, -0.0007795500000000, -0.0000915400000000 ] - [ -0.0008006700000000, 0.0014856600000000, 0.0000883700000000 ] - [ -0.0001142000000000, 0.0009148800000000, 0.0002769400000000 ] - [ 0.0012313700000000, -0.0011238400000000, 0.0014368100000000 ] - [ 0.0000454100000000, 0.0000792900000000, -0.0000474100000000 ] - [ 0.0009483400000000, 0.0016513400000000, -0.0006753000000000 ] - [ 0.0002256900000000, 0.0000011600000000, 0.0000705500000000 ] - [ -0.0302586200000000, 0.0226126700000000, -0.0076928100000000 ] - [ -0.0000595200000000, 0.0000557600000000, 0.0000979800000000 ] - [ -0.0006735800000000, 0.0000193500000000, 0.0002667800000000 ] - [ -0.0015787200000000, -0.0000687500000000, -0.0010802000000000 ] - [ 0.0005690600000000, -0.0000000400000000, -0.0003884300000000 ] - [ 0.0000859000000000, 0.0001685900000000, 0.0000815400000000 ] - [ 0.0021979600000000, -0.0036328300000000, -0.0002175500000000 ] - [ 0.0000093100000000, -0.0001024800000000, 0.0000413600000000 ] - [ 0.0000595000000000, -0.0004112600000000, 0.0000212800000000 ] - [ 0.0003211700000000, -0.0010327800000000, -0.0005947400000000 ] - [ 0.0003923000000000, 0.0000382700000000, 0.0002312800000000 ] - [ 0.0033434400000000, -0.0033384100000000, -0.0045712000000000 ] - [ 0.0092967700000000, -0.0041095400000000, 0.0038390900000000 ] - [ -0.0001576000000000, -0.0000404700000000, -0.0000732300000000 ] - [ -0.0017067300000000, -0.0015742400000000, -0.0000439500000000 ] - [ 0.0000271100000000, -0.0000273100000000, 0.0001215800000000 ] - [ -0.0000744500000000, 0.0002525800000000, -0.0001206500000000 ] - [ -0.0003160000000000, 0.0001123900000000, 0.0001841200000000 ] - [ 0.0002788500000000, -0.0002386100000000, 0.0001592100000000 ] - [ 0.0002791300000000, -0.0002381900000000, -0.0000168700000000 ] - [ 0.0004306500000000, 0.0001139700000000, -0.0009560800000000 ] - [ 0.0004302600000000, -0.0001667700000000, 0.0012003400000000 ] - [ 0.0001023800000000, 0.0001297900000000, 0.0001767400000000 ] - [ 0.0036404200000000, 0.0023554400000000, 0.0010085900000000 ] - [ -0.0003985200000000, -0.0025114600000000, 0.0021216500000000 ] - [ -0.0001501900000000, 0.0000259200000000, -0.0000832200000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0002922700000000, -0.0000767800000000 ] - [ 0.0000000000000000, -0.0000372600000000, -0.0010559300000000 ] - [ 0.0001665800000000, 0.0004663100000000, 0.0006173300000000 ] - [ 0.0002943200000000, -0.0000926500000000, -0.0014240900000000 ] - [ 0.0001745700000000, -0.0000795900000000, -0.0017442800000000 ] - [ 0.0026546500000000, -0.0016654900000000, 0.0034985700000000 ] - [ -0.0001745700000000, -0.0000795900000000, -0.0017442800000000 ] - [ -0.0026546500000000, -0.0016654900000000, 0.0034985700000000 ] - [ 0.0000000000000000, 0.0000954600000000, -0.0015252100000000 ] - [ 0.0000000000000000, -0.0000846400000000, 0.0027955100000000 ] - [ 0.0000000000000000, -0.0053233600000000, 0.0196720700000000 ] - [ 0.0000000000000000, -0.0007171900000000, -0.0030601600000000 ] - [ -0.0001665800000000, 0.0004663100000000, 0.0006173300000000 ] - [ -0.0002943200000000, -0.0000926500000000, -0.0014240900000000 ] - [ 0.0000000000000000, 0.0000315200000000, 0.0058388400000000 ] - [ 0.0000000000000000, 0.0001878800000000, -0.0018508900000000 ] - [ -0.0044517300000000, -0.0024670500000000, -0.0002920500000000 ] - [ 0.0003051800000000, -0.0001366600000000, 0.0008871000000000 ] - [ 0.0000000000000000, 0.0092589100000000, -0.0391837400000000 ] - [ 0.0000000000000000, -0.0000827400000000, 0.0008855700000000 ] - [ -0.0013522300000000, -0.0004778600000000, 0.0013016900000000 ] - [ 0.0028285700000000, 0.0042310000000000, 0.0030982900000000 ] - [ 0.0000000000000000, 0.0000291100000000, -0.0013955400000000 ] - [ 0.0000000000000000, 0.0003285500000000, 0.0008929100000000 ] - [ 0.0000737100000000, -0.0002450800000000, -0.0011785400000000 ] - [ -0.0000955800000000, -0.0000376900000000, 0.0008299600000000 ] - [ 0.0000000000000000, -0.0001790200000000, 0.0004255100000000 ] - [ 0.0000000000000000, -0.0004635600000000, -0.0002847500000000 ] - [ 0.0013522300000000, -0.0004778600000000, 0.0013016900000000 ] - [ -0.0028285700000000, 0.0042310000000000, 0.0030982900000000 ] - [ 0.0044517300000000, -0.0024670500000000, -0.0002920500000000 ] - [ -0.0003051800000000, -0.0001366600000000, 0.0008871000000000 ] - [ -0.0000737100000000, -0.0002450800000000, -0.0011785400000000 ] - [ 0.0000955800000000, -0.0000376900000000, 0.0008299600000000 ] - [ 0.0011835900000000, 0.0005039400000000, 0.0012928700000000 ] - [ -0.0009768700000000, -0.0004013700000000, 0.0012797400000000 ] - [ 0.0000000000000000, -0.0000494800000000, 0.0003064600000000 ] - [ 0.0000000000000000, 0.0001516600000000, 0.0003107900000000 ] - [ -0.0011835900000000, 0.0005039400000000, 0.0012928700000000 ] - [ 0.0009768700000000, -0.0004013700000000, 0.0012797400000000 ] - [ 0.0000000000000000, 0.0000248600000000, 0.0010685100000000 ] - [ 0.0000000000000000, 0.0016588200000000, -0.0000903400000000 ] - [ 0.0000000000000000, -0.0039213500000000, -0.0015375500000000 ] - [ 0.0000000000000000, 0.0001884900000000, 0.0015315500000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0002956600000000, 0.0004279100000000 ] - [ 0.0000000000000000, 0.0000385000000000, 0.0013738800000000 ] - [ -0.0002580900000000, -0.0005198500000000, -0.0006609300000000 ] - [ -0.0003922000000000, 0.0000357100000000, 0.0013588500000000 ] - [ -0.0000759700000000, 0.0001339300000000, 0.0016833700000000 ] - [ -0.0025825700000000, 0.0017186900000000, -0.0035369900000000 ] - [ 0.0000759700000000, 0.0001339300000000, 0.0016833700000000 ] - [ 0.0025825700000000, 0.0017186900000000, -0.0035369900000000 ] - [ 0.0000000000000000, -0.0002051200000000, 0.0014643100000000 ] - [ 0.0000000000000000, -0.0000315300000000, -0.0028592800000000 ] - [ 0.0000000000000000, 0.0050243000000000, -0.0186698300000000 ] - [ 0.0000000000000000, 0.0008363400000000, 0.0030103300000000 ] - [ 0.0002580900000000, -0.0005198500000000, -0.0006609300000000 ] - [ 0.0003922000000000, 0.0000357100000000, 0.0013588500000000 ] - [ 0.0000000000000000, -0.0000514700000000, -0.0054964100000000 ] - [ 0.0000000000000000, -0.0001854300000000, 0.0021787400000000 ] - [ 0.0049036200000000, 0.0021909400000000, 0.0001802500000000 ] - [ 0.0001538800000000, -0.0001296300000000, -0.0009705300000000 ] - [ 0.0000000000000000, -0.0087180000000000, 0.0382229200000000 ] - [ 0.0000000000000000, 0.0000624700000000, -0.0008107000000000 ] - [ 0.0008754500000000, 0.0007366600000000, -0.0013797200000000 ] - [ -0.0033362400000000, -0.0040211200000000, -0.0032103700000000 ] - [ 0.0000000000000000, 0.0005017400000000, 0.0013019200000000 ] - [ 0.0000000000000000, 0.0002043400000000, -0.0009783300000000 ] - [ -0.0000878600000000, 0.0002479300000000, 0.0012475800000000 ] - [ 0.0000776900000000, 0.0000476000000000, -0.0007561400000000 ] - [ 0.0000000000000000, -0.0003529600000000, -0.0005146700000000 ] - [ 0.0000000000000000, -0.0000681300000000, 0.0002074600000000 ] - [ -0.0008754500000000, 0.0007366600000000, -0.0013797200000000 ] - [ 0.0033362400000000, -0.0040211200000000, -0.0032103700000000 ] - [ -0.0049036200000000, 0.0021909400000000, 0.0001802500000000 ] - [ -0.0001538800000000, -0.0001296300000000, -0.0009705300000000 ] - [ 0.0000878600000000, 0.0002479300000000, 0.0012475800000000 ] - [ -0.0000776900000000, 0.0000476000000000, -0.0007561400000000 ] - [ -0.0011532100000000, -0.0005098600000000, -0.0012092200000000 ] - [ 0.0010142600000000, 0.0003981000000000, -0.0012227100000000 ] - [ 0.0000000000000000, 0.0000708200000000, -0.0002410100000000 ] - [ 0.0000000000000000, -0.0001314900000000, -0.0002369700000000 ] - [ 0.0011532100000000, -0.0005098600000000, -0.0012092200000000 ] - [ -0.0010142600000000, 0.0003981000000000, -0.0012227100000000 ] - [ 0.0000000000000000, -0.0000246900000000, -0.0011830900000000 ] - [ 0.0000000000000000, -0.0016379600000000, -0.0000053800000000 ] - [ 0.0000000000000000, 0.0039028300000000, 0.0013957000000000 ] - [ 0.0000000000000000, -0.0001884500000000, -0.0016343500000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0093482000000000, 0.0000176500000000, 0.0002404500000000 ] - [ 0.0013817900000000, -0.0000009300000000, 0.0001475800000000 ] - [ 0.0008858900000000, 0.0026093700000000, 0.0009966000000000 ] - [ 0.0001577700000000, 0.0010469100000000, 0.0003547900000000 ] - [ 0.0380952800000000, 0.0166380900000000, 0.0113404600000000 ] - [ 0.0001900300000000, -0.0000156600000000, 0.0000846300000000 ] - [ 0.0361083100000000, -0.0153273300000000, -0.0105202100000000 ] - [ 0.0000875600000000, 0.0000741300000000, -0.0001519800000000 ] - [ 0.0094251000000000, -0.0000004900000000, -0.0000323400000000 ] - [ 0.0002165800000000, -0.0000576700000000, -0.0000348500000000 ] - [ -0.0036335800000000, 0.0000591400000000, -0.0000147900000000 ] - [ -0.0016518600000000, 0.0000616800000000, -0.0000378700000000 ] - [ 0.0009816400000000, -0.0026645200000000, -0.0010433700000000 ] - [ 0.0002624200000000, -0.0011031000000000, -0.0004213200000000 ] - [ -0.0000757700000000, 0.0000006900000000, 0.0001446800000000 ] - [ -0.0013989400000000, 0.0000100000000000, 0.0001506100000000 ] - [ -0.0006106200000000, 0.0001328600000000, 0.0000212100000000 ] - [ 0.0017514000000000, -0.0025545800000000, 0.0037104000000000 ] - [ 0.0002056700000000, -0.0000246700000000, 0.0000460900000000 ] - [ 0.0073322900000000, -0.0000352400000000, 0.0000495700000000 ] - [ 0.0088772300000000, -0.0060543800000000, -0.0027369900000000 ] - [ -0.0000847900000000, 0.0000068600000000, 0.0002781800000000 ] - [ -0.0003752900000000, 0.0002383600000000, -0.0000410700000000 ] - [ -0.0026598000000000, 0.0002359900000000, -0.0000658100000000 ] - [ -0.0000827100000000, 0.0001671900000000, 0.0000689900000000 ] - [ -0.0002194800000000, 0.0044047200000000, 0.0014759700000000 ] - [ -0.0015840700000000, -0.0002918900000000, -0.0000455200000000 ] - [ -0.0000724600000000, -0.0002496000000000, -0.0000473200000000 ] - [ 0.0092156100000000, 0.0062209000000000, 0.0025912200000000 ] - [ 0.0003472600000000, 0.0002420400000000, -0.0003704300000000 ] - [ -0.0010197800000000, -0.0003751200000000, -0.0001065900000000 ] - [ 0.0013401600000000, 0.0023015900000000, -0.0037982600000000 ] - [ -0.0000407500000000, -0.0001412100000000, 0.0000252000000000 ] - [ -0.0002032800000000, -0.0043065700000000, -0.0013796000000000 ] - [ 0.0019957800000000, -0.0016036100000000, 0.0034180600000000 ] - [ -0.0000734600000000, -0.0001286600000000, -0.0001147000000000 ] - [ -0.0007900400000000, 0.0000359400000000, 0.0000525800000000 ] - [ -0.0002972600000000, 0.0000242300000000, 0.0000481800000000 ] - [ 0.0019593700000000, 0.0015922100000000, -0.0033572800000000 ] - [ -0.0001182600000000, 0.0001040500000000, 0.0002123200000000 ] - [ -0.1161394800000000, -0.0012816900000000, -0.0009772600000000 ] - [ -0.0002209300000000, -0.0000003500000000, -0.0000492700000000 ] - [ 0.0005937000000000, -0.0000049400000000, -0.0000603500000000 ] - [ 0.0005935900000000, -0.0000023600000000, -0.0000506100000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0581806800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054524700000000 ] - [ 0.0004206200000000, 0.0002428500000000, 0.0006028000000000 ] - [ 0.0003840600000000, 0.0002217400000000, -0.0027987200000000 ] - [ 0.0112293600000000, 0.0064832800000000, 0.0165502000000000 ] - [ 0.0004102700000000, 0.0002368700000000, -0.0038092300000000 ] - [ -0.0112293600000000, 0.0064832800000000, 0.0165502000000000 ] - [ -0.0004102700000000, 0.0002368700000000, -0.0038092300000000 ] - [ 0.0000000000000000, -0.0129665500000000, 0.0165502000000000 ] - [ 0.0000000000000000, -0.0004737400000000, -0.0038092300000000 ] - [ 0.0000000000000000, -0.0004857000000000, 0.0006028000000000 ] - [ 0.0000000000000000, -0.0004434700000000, -0.0027987200000000 ] - [ -0.0004206200000000, 0.0002428500000000, 0.0006028000000000 ] - [ -0.0003840600000000, 0.0002217400000000, -0.0027987200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034694100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059014600000000 ] - [ -0.0027913100000000, 0.0016115600000000, 0.0033984400000000 ] - [ 0.0036731300000000, -0.0021206800000000, 0.0044240300000000 ] - [ 0.0000000000000000, -0.0002824300000000, 0.0011644400000000 ] - [ 0.0000000000000000, -0.0012376200000000, -0.0000099300000000 ] - [ -0.0026120100000000, 0.0015080500000000, -0.0031163700000000 ] - [ -0.0002677100000000, 0.0001545600000000, 0.0021308300000000 ] - [ 0.0000000000000000, -0.0032231300000000, 0.0033984400000000 ] - [ 0.0000000000000000, 0.0042413700000000, 0.0044240300000000 ] - [ -0.0002445900000000, 0.0001412200000000, 0.0011644400000000 ] - [ -0.0010718100000000, 0.0006188100000000, -0.0000099300000000 ] - [ 0.0000000000000000, -0.0030160900000000, -0.0031163700000000 ] - [ 0.0000000000000000, -0.0003091300000000, 0.0021308300000000 ] - [ 0.0026120100000000, 0.0015080500000000, -0.0031163700000000 ] - [ 0.0002677100000000, 0.0001545600000000, 0.0021308300000000 ] - [ 0.0027913100000000, 0.0016115600000000, 0.0033984400000000 ] - [ -0.0036731300000000, -0.0021206800000000, 0.0044240300000000 ] - [ 0.0002445900000000, 0.0001412200000000, 0.0011644400000000 ] - [ 0.0010718100000000, 0.0006188100000000, -0.0000099300000000 ] - [ 0.0021746900000000, -0.0012555600000000, -0.0014152600000000 ] - [ -0.0000147400000000, 0.0000085100000000, 0.0016152100000000 ] - [ 0.0000000000000000, 0.0025111200000000, -0.0014152600000000 ] - [ 0.0000000000000000, -0.0000170200000000, 0.0016152100000000 ] - [ -0.0021746900000000, -0.0012555600000000, -0.0014152600000000 ] - [ 0.0000147400000000, 0.0000085100000000, 0.0016152100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1157734000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040145000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002123200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001769600000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0618682300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057776300000000 ] - [ -0.0005289600000000, -0.0003054000000000, -0.0007109200000000 ] - [ -0.0004744900000000, -0.0002739500000000, 0.0027677800000000 ] - [ -0.0109045800000000, -0.0062957600000000, -0.0166823900000000 ] - [ -0.0003238200000000, -0.0001869500000000, 0.0037799500000000 ] - [ 0.0109045800000000, -0.0062957600000000, -0.0166823900000000 ] - [ 0.0003238200000000, -0.0001869500000000, 0.0037799500000000 ] - [ 0.0000000000000000, 0.0125915300000000, -0.0166823900000000 ] - [ 0.0000000000000000, 0.0003739100000000, 0.0037799500000000 ] - [ 0.0000000000000000, 0.0006107900000000, -0.0007109200000000 ] - [ 0.0000000000000000, 0.0005478900000000, 0.0027677800000000 ] - [ 0.0005289600000000, -0.0003054000000000, -0.0007109200000000 ] - [ 0.0004744900000000, -0.0002739500000000, 0.0027677800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037841100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0055572400000000 ] - [ 0.0032807900000000, -0.0018941600000000, -0.0035180300000000 ] - [ -0.0031814000000000, 0.0018367800000000, -0.0044807800000000 ] - [ 0.0000000000000000, 0.0002557700000000, -0.0010838000000000 ] - [ 0.0000000000000000, 0.0012223900000000, 0.0000784500000000 ] - [ 0.0021225500000000, -0.0012254500000000, 0.0030698200000000 ] - [ -0.0001727200000000, 0.0000997200000000, -0.0022333300000000 ] - [ 0.0000000000000000, 0.0037883300000000, -0.0035180300000000 ] - [ 0.0000000000000000, -0.0036735700000000, -0.0044807800000000 ] - [ 0.0002215100000000, -0.0001278900000000, -0.0010838000000000 ] - [ 0.0010586200000000, -0.0006111900000000, 0.0000784500000000 ] - [ 0.0000000000000000, 0.0024509000000000, 0.0030698200000000 ] - [ 0.0000000000000000, -0.0001994400000000, -0.0022333300000000 ] - [ -0.0021225500000000, -0.0012254500000000, 0.0030698200000000 ] - [ 0.0001727200000000, 0.0000997200000000, -0.0022333300000000 ] - [ -0.0032807900000000, -0.0018941600000000, -0.0035180300000000 ] - [ 0.0031814000000000, 0.0018367800000000, -0.0044807800000000 ] - [ -0.0002215100000000, -0.0001278900000000, -0.0010838000000000 ] - [ -0.0010586200000000, -0.0006111900000000, 0.0000784500000000 ] - [ -0.0021543800000000, 0.0012438300000000, 0.0015218200000000 ] - [ 0.0000392900000000, -0.0000226800000000, -0.0015475300000000 ] - [ 0.0000000000000000, -0.0024876600000000, 0.0015218200000000 ] - [ 0.0000000000000000, 0.0000453700000000, -0.0015475300000000 ] - [ 0.0021543800000000, 0.0012438300000000, 0.0015218200000000 ] - [ -0.0000392900000000, -0.0000226800000000, -0.0015475300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1197127200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041476700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002743900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003100300000000 ]