# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ca2cbf4-befd-4c73-890d-a7e0ccc66525/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 Sr3P6(N4O3)2 / P-3 (147) / materials id 557650](https://mdr.nims.go.jp/datasets/7e134251-ef03-4958-8499-9d2dd557ed58) ## 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: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.296085230000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.648042610000000, 6.318595160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.016305560000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.882715840000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.117284160000000 ] mass: 87.620000 - symbol: P # 4 coordinates: [ 0.824815860000000, 0.602081310000000, 0.388391400000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.602081310000000, 0.777265450000000, 0.611608600000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.397918690000000, 0.222734550000000, 0.388391400000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.175184140000000, 0.397918690000000, 0.611608600000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.777265450000000, 0.175184140000000, 0.388391400000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.222734550000000, 0.824815860000000, 0.611608600000000 ] mass: 30.973762 - symbol: N # 10 coordinates: [ 0.331205750000000, 0.302961680000000, 0.607511310000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.668794250000000, 0.697038320000000, 0.392488690000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.697038320000000, 0.028244070000000, 0.607511310000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.971755930000000, 0.668794250000000, 0.607511310000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.302961680000000, 0.971755930000000, 0.392488690000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.581837620000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.418162380000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.028244070000000, 0.331205750000000, 0.392488690000000 ] mass: 14.006700 - symbol: O # 18 coordinates: [ 0.071786940000000, 0.362814750000000, 0.841600840000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.362814750000000, 0.291027820000000, 0.158399160000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.291027820000000, 0.928213060000000, 0.841600840000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.708972180000000, 0.071786940000000, 0.158399160000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.928213060000000, 0.637185250000000, 0.158399160000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.637185250000000, 0.708972180000000, 0.841600840000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.137059802411327, 0.079131513675692, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.158263027568299, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.166214961994051 ] # c*unit_cell: lattice: - [ 7.296085230000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.648042610000000, 6.318595160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.016305560000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.882715840000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.117284160000000 ] mass: 87.620000 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.824815860000000, 0.602081310000000, 0.388391400000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.602081310000000, 0.777265450000000, 0.611608600000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.397918690000000, 0.222734550000000, 0.388391400000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.175184140000000, 0.397918690000000, 0.611608600000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.777265450000000, 0.175184140000000, 0.388391400000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.222734550000000, 0.824815860000000, 0.611608600000000 ] mass: 30.973762 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.331205750000000, 0.302961680000000, 0.607511310000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.668794250000000, 0.697038320000000, 0.392488690000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.697038320000000, 0.028244070000000, 0.607511310000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.971755930000000, 0.668794250000000, 0.607511310000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.302961680000000, 0.971755930000000, 0.392488690000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.581837620000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.418162380000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.028244070000000, 0.331205750000000, 0.392488690000000 ] mass: 14.006700 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.071786940000000, 0.362814750000000, 0.841600840000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.362814750000000, 0.291027820000000, 0.158399160000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.291027820000000, 0.928213060000000, 0.841600840000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.708972180000000, 0.071786940000000, 0.158399160000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.928213060000000, 0.637185250000000, 0.158399160000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.637185250000000, 0.708972180000000, 0.841600840000000 ] mass: 15.999400 reduced_to: 23supercell: lattice: - [ 7.296085230000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.648042610000000, 6.318595160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.032611120000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.441357920000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.941357920000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.058642080000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.558642080000000 ] mass: 87.620000 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.824815860000000, 0.602081310000000, 0.194195700000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.824815860000000, 0.602081310000000, 0.694195700000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 9 coordinates: [ 0.602081310000000, 0.777265450000000, 0.305804300000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.602081310000000, 0.777265450000000, 0.805804300000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.397918690000000, 0.222734550000000, 0.194195700000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.397918690000000, 0.222734550000000, 0.694195700000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 13 coordinates: [ 0.175184140000000, 0.397918690000000, 0.305804300000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.175184140000000, 0.397918690000000, 0.805804300000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.777265450000000, 0.175184140000000, 0.194195700000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.777265450000000, 0.175184140000000, 0.694195700000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 17 coordinates: [ 0.222734550000000, 0.824815860000000, 0.305804300000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.222734550000000, 0.824815860000000, 0.805804300000000 ] mass: 30.973762 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.331205750000000, 0.302961680000000, 0.303755655000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.331205750000000, 0.302961680000000, 0.803755655000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 21 coordinates: [ 0.668794250000000, 0.697038320000000, 0.196244345000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.668794250000000, 0.697038320000000, 0.696244345000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 23 coordinates: [ 0.697038320000000, 0.028244070000000, 0.303755655000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.697038320000000, 0.028244070000000, 0.803755655000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 25 coordinates: [ 0.971755930000000, 0.668794250000000, 0.303755655000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.971755930000000, 0.668794250000000, 0.803755655000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.302961680000000, 0.971755930000000, 0.196244345000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.302961680000000, 0.971755930000000, 0.696244345000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.290918810000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.790918810000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.209081190000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.709081190000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 33 coordinates: [ 0.028244070000000, 0.331205750000000, 0.196244345000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.028244070000000, 0.331205750000000, 0.696244345000000 ] mass: 14.006700 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.071786940000000, 0.362814750000000, 0.420800420000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.071786940000000, 0.362814750000000, 0.920800420000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.362814750000000, 0.291027820000000, 0.079199580000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.362814750000000, 0.291027820000000, 0.579199580000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.291027820000000, 0.928213060000000, 0.420800420000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.291027820000000, 0.928213060000000, 0.920800420000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.708972180000000, 0.071786940000000, 0.079199580000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.708972180000000, 0.071786940000000, 0.579199580000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.928213060000000, 0.637185250000000, 0.079199580000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.928213060000000, 0.637185250000000, 0.579199580000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.637185250000000, 0.708972180000000, 0.420800420000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.637185250000000, 0.708972180000000, 0.920800420000000 ] mass: 15.999400 reduced_to: 45born_effective_charge:- # 1 (Sr) - [ 2.508331120000000, -0.046160130000000, 0.000000000000000 ] - [ 0.046160130000000, 2.508331120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.035022420000001 ]- # 2 (Sr) - [ 2.690760070000000, 0.162748560000000, 0.000000000000000 ] - [ -0.162748560000000, 2.690760070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.815774750000000 ]- # 3 (Sr) - [ 2.508331120000000, -0.046160130000000, 0.000000000000000 ] - [ 0.046160130000000, 2.508331120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.035022420000001 ]- # 4 (P) - [ 4.087242050000000, -0.204133260000000, 0.629634440000000 ] - [ -0.166097240000000, 3.739234310000000, 0.371901890000000 ] - [ -0.195800380000000, 0.109269010000000, 2.983080650000000 ]- # 5 (P) - [ 3.665921735856410, -0.077152157082044, -0.636893705021684 ] - [ -0.039116136521502, 4.160554624143591, 0.359328475164319 ] - [ 0.003270451399033, -0.224202608296472, 2.983080650000000 ]- # 6 (P) - [ 3.665921735856410, -0.077152157082044, -0.636893705021684 ] - [ -0.039116136521502, 4.160554624143591, 0.359328475164319 ] - [ 0.003270451399033, -0.224202608296472, 2.983080650000000 ]- # 7 (P) - [ 4.087242050000000, -0.204133260000000, 0.629634440000000 ] - [ -0.166097240000000, 3.739234310000000, 0.371901890000000 ] - [ -0.195800380000000, 0.109269010000000, 2.983080650000000 ]- # 8 (P) - [ 3.986550754098443, 0.224231386877443, 0.007259265021684 ] - [ 0.262267406678362, 3.839925605901557, -0.731230365164319 ] - [ 0.192529928600966, 0.114933598296472, 2.983080650000000 ]- # 9 (P) - [ 3.986550754098443, 0.224231386877443, 0.007259265021684 ] - [ 0.262267406678362, 3.839925605901557, -0.731230365164319 ] - [ 0.192529928600966, 0.114933598296472, 2.983080650000000 ]- # 10 (N) - [ -3.118657340000000, 0.655639010000000, 0.677056790000000 ] - [ 0.721567380000000, -1.967056560000000, -0.496642070000000 ] - [ 0.401551470000000, -0.185545440000000, -1.728337450000000 ]- # 11 (N) - [ -3.118657340000000, 0.655639010000000, 0.677056790000000 ] - [ 0.721567380000000, -1.967056560000000, -0.496642070000000 ] - [ 0.401551470000000, -0.185545440000000, -1.728337450000000 ]- # 12 (N) - [ -1.658608895030054, 0.121391983637550, 0.091576253924050 ] - [ 0.187320351773869, -3.427105004969946, 0.834669414359082 ] - [ -0.040088670195684, 0.440526494219632, -1.728337450000000 ]- # 13 (N) - [ -2.851304615048201, -0.875923548176298, -0.768633043924050 ] - [ -0.809995177317870, -2.234409284951799, -0.338027344359082 ] - [ -0.361462799804316, -0.254981054219632, -1.728337450000000 ]- # 14 (N) - [ -1.658608895030054, 0.121391983637550, 0.091576253924050 ] - [ 0.187320351773869, -3.427105004969946, 0.834669414359082 ] - [ -0.040088670195684, 0.440526494219632, -1.728337450000000 ]- # 15 (N) - [ -3.121401530000000, -0.062092650000000, 0.000000000000000 ] - [ 0.062092650000000, -3.121401530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.358095340000000 ]- # 16 (N) - [ -3.121401530000000, -0.062092650000000, 0.000000000000000 ] - [ 0.062092650000000, -3.121401530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.358095340000000 ]- # 17 (N) - [ -2.851304615048201, -0.875923548176298, -0.768633043924050 ] - [ -0.809995177317870, -2.234409284951799, -0.338027344359082 ] - [ -0.361462799804316, -0.254981054219632, -1.728337450000000 ]- # 18 (O) - [ -1.576094380000000, 0.001115200000000, 0.230324320000000 ] - [ -0.120768200000000, -1.652874500000000, 0.136594390000000 ] - [ 0.269393830000000, 0.107136300000000, -2.283014680000000 ]- # 19 (O) - [ -1.685490738769254, 0.057608182804268, -0.233456371961772 ] - [ -0.064275217069869, -1.543478141230746, 0.131169517239532 ] - [ -0.227479672244037, 0.179733750426975, -2.283014680000000 ]- # 20 (O) - [ -1.581868201086073, 0.124101717256177, 0.003132051961772 ] - [ 0.002218317162405, -1.647100678913927, -0.267763907239532 ] - [ -0.041914157755963, -0.286870050426975, -2.283014680000000 ]- # 21 (O) - [ -1.581868201086073, 0.124101717256177, 0.003132051961772 ] - [ 0.002218317162405, -1.647100678913927, -0.267763907239532 ] - [ -0.041914157755963, -0.286870050426975, -2.283014680000000 ]- # 22 (O) - [ -1.576094380000000, 0.001115200000000, 0.230324320000000 ] - [ -0.120768200000000, -1.652874500000000, 0.136594390000000 ] - [ 0.269393830000000, 0.107136300000000, -2.283014680000000 ]- # 23 (O) - [ -1.685490738769254, 0.057608182804268, -0.233456371961772 ] - [ -0.064275217069869, -1.543478141230746, 0.131169517239532 ] - [ -0.227479672244037, 0.179733750426975, -2.283014680000000 ]dielectric_constant: - [ 3.876331730000000, -0.000000520000000, 0.000000000000000 ] - [ 0.000000530000000, 3.876331730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.530377240000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0295427000000000, 0.0000830800000000, -0.0000859000000000 ] - [ -0.0007398000000000, 0.0000011300000000, 0.0000092700000000 ] - [ 0.0007554900000000, 0.0001507300000000, -0.0000022900000000 ] - [ 0.0084599600000000, -0.0001571500000000, 0.0000173500000000 ] - [ 0.0001818300000000, 0.0000033200000000, -0.0000134700000000 ] - [ 0.0054460400000000, 0.0000388400000000, 0.0000117500000000 ] - [ -0.0043834100000000, -0.0011582200000000, -0.0026171900000000 ] - [ -0.0037496300000000, -0.0013026500000000, 0.0039108000000000 ] - [ 0.0048824700000000, -0.0101928900000000, 0.0083646600000000 ] - [ 0.0005292100000000, -0.0018197900000000, 0.0000624300000000 ] - [ -0.0049377300000000, 0.0024469600000000, 0.0110318500000000 ] - [ -0.0056382500000000, 0.0036250500000000, -0.0155023600000000 ] - [ 0.0203025400000000, -0.0003835500000000, -0.0122363500000000 ] - [ 0.0037812700000000, -0.0000918700000000, 0.0009716800000000 ] - [ -0.0015953600000000, 0.0009618700000000, -0.0083526000000000 ] - [ -0.0004316000000000, 0.0025746000000000, 0.0116355400000000 ] - [ 0.0040101500000000, 0.0082398500000000, 0.0036975600000000 ] - [ 0.0006160400000000, 0.0020716000000000, -0.0010990600000000 ] - [ -0.0048755900000000, 0.0002954500000000, -0.0011315400000000 ] - [ -0.0009465000000000, 0.0001790300000000, 0.0032730400000000 ] - [ 0.0002042900000000, 0.0021349600000000, -0.0010402100000000 ] - [ 0.0010216900000000, 0.0013165500000000, -0.0002138900000000 ] - [ 0.0009738200000000, 0.0038863300000000, -0.0000872200000000 ] - [ 0.0000094700000000, 0.0005178400000000, -0.0020283600000000 ] - [ 0.0010198900000000, -0.0030309200000000, 0.0015171500000000 ] - [ -0.0004260700000000, -0.0007219500000000, -0.0008545900000000 ] - [ 0.0003165400000000, -0.0026010400000000, -0.0011240400000000 ] - [ 0.0015050700000000, -0.0033236700000000, 0.0024821800000000 ] - [ -0.0030384400000000, -0.0011664300000000, 0.0000814200000000 ] - [ -0.0001579500000000, -0.0004644600000000, 0.0000693900000000 ] - [ 0.0041578400000000, 0.0003603600000000, -0.0000829400000000 ] - [ 0.0041763200000000, -0.0001578300000000, -0.0000610100000000 ] - [ -0.0035919000000000, -0.0000776600000000, 0.0018141700000000 ] - [ -0.0024996400000000, -0.0011694200000000, -0.0026590500000000 ] - [ -0.0093163600000000, -0.0007738300000000, 0.0059057700000000 ] - [ -0.0009866400000000, -0.0001471800000000, -0.0003051000000000 ] - [ 0.0007289600000000, 0.0001825800000000, -0.0019596900000000 ] - [ 0.0049593300000000, -0.0006496800000000, 0.0036221900000000 ] - [ 0.0003926900000000, -0.0045215700000000, -0.0022563900000000 ] - [ 0.0000108300000000, -0.0001639700000000, 0.0004703100000000 ] - [ 0.0005506200000000, -0.0006271400000000, 0.0011233100000000 ] - [ 0.0036035800000000, -0.0013694000000000, -0.0022032900000000 ] - [ 0.0005358800000000, 0.0002926600000000, 0.0007771800000000 ] - [ 0.0043379500000000, 0.0007817400000000, -0.0012522300000000 ] - [ -0.0007309700000000, 0.0055604200000000, -0.0035780800000000 ] - [ 0.0001187600000000, 0.0003673400000000, -0.0001021700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0297953500000000, 0.0000834600000000, -0.0000873600000000 ] - [ 0.0007422300000000, 0.0000012000000000, 0.0000093800000000 ] - [ -0.0007562400000000, -0.0001595600000000, -0.0000022400000000 ] - [ -0.0084616500000000, 0.0000410500000000, 0.0000173000000000 ] - [ -0.0001813700000000, 0.0000032300000000, -0.0000135100000000 ] - [ -0.0054502700000000, 0.0000388300000000, 0.0000116700000000 ] - [ 0.0045024300000000, 0.0011917100000000, 0.0027208800000000 ] - [ 0.0038940400000000, 0.0013792200000000, -0.0039524800000000 ] - [ -0.0047236600000000, 0.0101965500000000, -0.0084317600000000 ] - [ -0.0003846500000000, 0.0017723500000000, -0.0001104500000000 ] - [ 0.0049128100000000, -0.0024110000000000, -0.0110545600000000 ] - [ 0.0055429100000000, -0.0035832600000000, 0.0156042400000000 ] - [ -0.0203552600000000, 0.0003367900000000, 0.0120103500000000 ] - [ -0.0038938900000000, 0.0000110700000000, -0.0010079500000000 ] - [ 0.0015302800000000, -0.0011275400000000, 0.0083944800000000 ] - [ 0.0004155500000000, -0.0027523800000000, -0.0116083100000000 ] - [ -0.0040870100000000, -0.0080955200000000, -0.0037517600000000 ] - [ -0.0006564200000000, -0.0019358100000000, 0.0010547000000000 ] - [ 0.0048391600000000, -0.0003541200000000, 0.0013037200000000 ] - [ 0.0011714700000000, -0.0002418100000000, -0.0030262300000000 ] - [ -0.0004471100000000, -0.0020787800000000, 0.0007922600000000 ] - [ -0.0012680800000000, -0.0012555000000000, -0.0000348500000000 ] - [ -0.0009558900000000, -0.0037326000000000, 0.0002886900000000 ] - [ -0.0000650100000000, -0.0002881500000000, 0.0022913100000000 ] - [ -0.0011225700000000, 0.0029216900000000, -0.0012958700000000 ] - [ 0.0002619500000000, 0.0005638700000000, 0.0011248200000000 ] - [ -0.0002652000000000, 0.0023938800000000, 0.0008755700000000 ] - [ -0.0014518500000000, 0.0031093200000000, -0.0027488200000000 ] - [ 0.0030371200000000, 0.0011271900000000, 0.0000817600000000 ] - [ 0.0001598500000000, 0.0004605700000000, 0.0000697900000000 ] - [ -0.0041846700000000, -0.0003594600000000, -0.0000836300000000 ] - [ -0.0041986100000000, 0.0001551300000000, -0.0000614200000000 ] - [ 0.0037666600000000, 0.0002519800000000, -0.0020179900000000 ] - [ 0.0026757700000000, 0.0013382500000000, 0.0023929400000000 ] - [ 0.0091454000000000, 0.0005538400000000, -0.0058373900000000 ] - [ 0.0005943100000000, -0.0000840100000000, 0.0003445200000000 ] - [ -0.0011440700000000, 0.0000471400000000, 0.0019379800000000 ] - [ -0.0057067200000000, 0.0008185600000000, -0.0034015900000000 ] - [ -0.0004336900000000, 0.0049405000000000, 0.0022925800000000 ] - [ -0.0000102900000000, 0.0006221200000000, -0.0004271700000000 ] - [ -0.0005366800000000, 0.0001697700000000, -0.0011680300000000 ] - [ -0.0034966900000000, 0.0008095200000000, 0.0022835900000000 ] - [ -0.0001377300000000, -0.0000558900000000, -0.0008284300000000 ] - [ -0.0039299300000000, -0.0004788200000000, 0.0012885000000000 ] - [ 0.0010448700000000, -0.0057505200000000, 0.0036159600000000 ] - [ 0.0002730300000000, -0.0005940700000000, 0.0001448000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0708113500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0102656100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0076839600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0108091200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073244600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0077281100000000 ] - [ -0.0023231000000000, -0.0126921800000000, 0.0144417300000000 ] - [ 0.0001598300000000, 0.0107364800000000, 0.0145612100000000 ] - [ 0.0005730400000000, 0.0038766700000000, -0.0063382500000000 ] - [ -0.0006136500000000, -0.0017360400000000, 0.0075543700000000 ] - [ 0.0121533000000000, 0.0043342200000000, 0.0144417300000000 ] - [ -0.0093779800000000, -0.0052298200000000, 0.0145612100000000 ] - [ 0.0030707700000000, -0.0024346000000000, -0.0063382500000000 ] - [ -0.0011966300000000, 0.0013994600000000, 0.0075543700000000 ] - [ -0.0098302000000000, 0.0083579600000000, 0.0144417300000000 ] - [ 0.0092181500000000, -0.0055066600000000, 0.0145612100000000 ] - [ -0.0036438100000000, -0.0014420700000000, -0.0063382500000000 ] - [ 0.0018102800000000, 0.0003365800000000, 0.0075543700000000 ] - [ -0.0053164700000000, 0.0006413500000000, 0.0040073200000000 ] - [ 0.0022994500000000, -0.0005782900000000, -0.0049214000000000 ] - [ -0.0010339700000000, 0.0005279700000000, -0.0019340200000000 ] - [ 0.0027056200000000, -0.0015097700000000, -0.0037631200000000 ] - [ 0.0021028100000000, -0.0049248700000000, 0.0040073200000000 ] - [ -0.0006489100000000, 0.0022805300000000, -0.0049214000000000 ] - [ 0.0032136600000000, 0.0042835300000000, 0.0040073200000000 ] - [ -0.0016505400000000, -0.0017022400000000, -0.0049214000000000 ] - [ 0.0000597600000000, -0.0011594300000000, -0.0019340200000000 ] - [ -0.0000453100000000, 0.0030980300000000, -0.0037631200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022174600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023563100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001487500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0094728000000000 ] - [ 0.0009742200000000, 0.0006314600000000, -0.0019340200000000 ] - [ -0.0026603100000000, -0.0015882500000000, -0.0037631200000000 ] - [ -0.0004156300000000, -0.0003087100000000, 0.0092469000000000 ] - [ 0.0005684100000000, 0.0000296100000000, -0.0059751500000000 ] - [ -0.0026936300000000, 0.0002440800000000, -0.0064595000000000 ] - [ -0.0004773400000000, 0.0004026500000000, 0.0041915700000000 ] - [ -0.0000595400000000, 0.0005143100000000, 0.0092469000000000 ] - [ -0.0002585600000000, -0.0005070600000000, -0.0059751500000000 ] - [ 0.0011354400000000, -0.0024547900000000, -0.0064595000000000 ] - [ -0.0001100300000000, -0.0006147200000000, 0.0041915700000000 ] - [ 0.0015581900000000, 0.0022107200000000, -0.0064595000000000 ] - [ 0.0005873700000000, 0.0002120700000000, 0.0041915700000000 ] - [ 0.0004751700000000, -0.0002055900000000, 0.0092469000000000 ] - [ -0.0003098400000000, 0.0004774500000000, -0.0059751500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0712494900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0102194600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0076753800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0107738600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0073310500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0076545400000000 ] - [ 0.0024726700000000, 0.0129260600000000, -0.0144954000000000 ] - [ 0.0000010700000000, -0.0104585300000000, -0.0144576600000000 ] - [ -0.0004475200000000, -0.0039265700000000, 0.0063942000000000 ] - [ 0.0007459000000000, 0.0016779400000000, -0.0075944300000000 ] - [ -0.0124306300000000, -0.0043216300000000, -0.0144954000000000 ] - [ 0.0090568100000000, 0.0052301900000000, -0.0144576600000000 ] - [ -0.0031767500000000, 0.0023508500000000, 0.0063942000000000 ] - [ 0.0010801900000000, -0.0014849400000000, -0.0075944300000000 ] - [ 0.0099579600000000, -0.0086044300000000, -0.0144954000000000 ] - [ -0.0090578800000000, 0.0052283400000000, -0.0144576600000000 ] - [ 0.0036242700000000, 0.0015757200000000, 0.0063942000000000 ] - [ -0.0018260900000000, -0.0001930100000000, -0.0075944300000000 ] - [ 0.0055153200000000, -0.0007301300000000, -0.0038930100000000 ] - [ -0.0020556000000000, 0.0005107500000000, 0.0051732000000000 ] - [ 0.0008303100000000, -0.0004872100000000, 0.0016684500000000 ] - [ -0.0029199000000000, 0.0015602800000000, 0.0035183600000000 ] - [ -0.0021253500000000, 0.0051414700000000, -0.0038930100000000 ] - [ 0.0005854800000000, -0.0020355700000000, 0.0051732000000000 ] - [ -0.0033899700000000, -0.0044113400000000, -0.0038930100000000 ] - [ 0.0014701200000000, 0.0015248200000000, 0.0051732000000000 ] - [ 0.0000067800000000, 0.0009626700000000, 0.0016684500000000 ] - [ 0.0001087100000000, -0.0033088500000000, 0.0035183600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021078700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025023100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005803600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0092674000000000 ] - [ -0.0008370900000000, -0.0004754700000000, 0.0016684500000000 ] - [ 0.0028112000000000, 0.0017485700000000, 0.0035183600000000 ] - [ 0.0000713100000000, 0.0000810800000000, -0.0092405800000000 ] - [ -0.0009624900000000, -0.0002637500000000, 0.0060169100000000 ] - [ 0.0023030000000000, -0.0000137600000000, 0.0064008400000000 ] - [ -0.0001354700000000, -0.0002282600000000, -0.0040020400000000 ] - [ 0.0000345700000000, -0.0001022900000000, -0.0092405800000000 ] - [ 0.0002528300000000, 0.0009654200000000, 0.0060169100000000 ] - [ -0.0011395800000000, 0.0020013300000000, 0.0064008400000000 ] - [ 0.0002654100000000, -0.0000031900000000, -0.0040020400000000 ] - [ -0.0011634200000000, -0.0019875700000000, 0.0064008400000000 ] - [ -0.0001299500000000, 0.0002314500000000, -0.0040020400000000 ] - [ -0.0001058700000000, 0.0000212100000000, -0.0092405800000000 ] - [ 0.0007096600000000, -0.0007016700000000, 0.0060169100000000 ]- atom: 3 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007558500000000, -0.0001526200000000, 0.0000086600000000 ] - [ 0.0084633100000000, 0.0001521000000000, -0.0000000800000000 ] - [ -0.0514530400000000, -0.0000002100000000, 0.0000043100000000 ] - [ -0.0016525500000000, -0.0000000200000000, -0.0000001100000000 ] - [ 0.0084582500000000, 0.0000461300000000, 0.0000001000000000 ] - [ 0.0007559200000000, -0.0001576300000000, -0.0000087100000000 ] - [ -0.0076644000000000, -0.0006695500000000, 0.0048339900000000 ] - [ -0.0053442200000000, -0.0003834700000000, -0.0022350100000000 ] - [ 0.0020393800000000, 0.0023116300000000, -0.0026026200000000 ] - [ 0.0082220800000000, 0.0060553300000000, 0.0141879700000000 ] - [ 0.0080880500000000, 0.0061855600000000, 0.0142832800000000 ] - [ 0.0018823600000000, 0.0023955000000000, -0.0025444000000000 ] - [ -0.0054767800000000, -0.0004877100000000, -0.0023012500000000 ] - [ -0.0078012700000000, -0.0008206000000000, 0.0048797200000000 ] - [ 0.0061591700000000, -0.0110961100000000, -0.0189967500000000 ] - [ 0.0007115000000000, -0.0054779800000000, 0.0048575600000000 ] - [ 0.0006697600000000, -0.0053714800000000, 0.0048257500000000 ] - [ 0.0061543700000000, -0.0110477800000000, -0.0191890700000000 ] - [ 0.0020245800000000, -0.0013083100000000, -0.0026513900000000 ] - [ 0.0014620500000000, -0.0034953600000000, 0.0023686700000000 ] - [ 0.0011867900000000, -0.0034276800000000, 0.0021384700000000 ] - [ 0.0017887800000000, -0.0012329200000000, -0.0028977400000000 ] - [ -0.0008036200000000, -0.0001485900000000, 0.0039496100000000 ] - [ -0.0044406400000000, 0.0022062100000000, -0.0067775900000000 ] - [ 0.0013551700000000, 0.0014760100000000, -0.0009280700000000 ] - [ 0.0032072800000000, 0.0042002000000000, 0.0047949900000000 ] - [ -0.0043664400000000, 0.0019866000000000, -0.0070722300000000 ] - [ -0.0007412100000000, -0.0003813700000000, 0.0037215500000000 ] - [ -0.0003393600000000, 0.0012666300000000, 0.0000689800000000 ] - [ -0.0034319900000000, 0.0028495200000000, 0.0000678800000000 ] - [ -0.0034300200000000, 0.0028299100000000, -0.0000677800000000 ] - [ -0.0003362100000000, 0.0012606400000000, -0.0000690000000000 ] - [ 0.0033399800000000, 0.0043559300000000, 0.0045481100000000 ] - [ 0.0015209200000000, 0.0016287200000000, -0.0011938400000000 ] - [ 0.0007833900000000, 0.0000789800000000, 0.0009161000000000 ] - [ 0.0042498400000000, -0.0012472200000000, -0.0008544300000000 ] - [ 0.0030098900000000, 0.0019777300000000, -0.0018223400000000 ] - [ -0.0002490600000000, -0.0005574800000000, 0.0010600200000000 ] - [ -0.0002821400000000, 0.0008881900000000, -0.0019593900000000 ] - [ 0.0066624100000000, 0.0016220200000000, 0.0026031200000000 ] - [ 0.0059687700000000, 0.0012886100000000, 0.0028366400000000 ] - [ -0.0002841300000000, 0.0004262400000000, -0.0019913200000000 ] - [ 0.0046527000000000, -0.0010878500000000, -0.0008506400000000 ] - [ 0.0011748600000000, 0.0003075900000000, 0.0008701200000000 ] - [ 0.0001411800000000, -0.0007783200000000, 0.0011039000000000 ] - [ 0.0032084900000000, 0.0015342700000000, -0.0019157300000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0076881100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0107641700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0360017200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0076509100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0108180500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0076705400000000 ] - [ 0.0032861200000000, -0.0081890800000000, 0.0049762600000000 ] - [ 0.0011037200000000, 0.0017494200000000, 0.0093331000000000 ] - [ -0.0019379900000000, 0.0000266300000000, 0.0092973600000000 ] - [ 0.0055106900000000, 0.0068089000000000, 0.0049695000000000 ] - [ 0.0054488900000000, 0.0069404000000000, 0.0049762600000000 ] - [ -0.0020669000000000, 0.0000811400000000, 0.0093331000000000 ] - [ 0.0009920500000000, 0.0016650300000000, 0.0092973600000000 ] - [ 0.0031413300000000, -0.0081768500000000, 0.0049695000000000 ] - [ -0.0087350100000000, 0.0012486800000000, 0.0049762600000000 ] - [ 0.0009631800000000, -0.0018305600000000, 0.0093331000000000 ] - [ 0.0009459300000000, -0.0016916600000000, 0.0092973600000000 ] - [ -0.0086520200000000, 0.0013679500000000, 0.0049695000000000 ] - [ 0.0003170200000000, -0.0005159500000000, -0.0031701900000000 ] - [ 0.0032733100000000, 0.0031239400000000, -0.0048518200000000 ] - [ 0.0030518700000000, 0.0032158400000000, -0.0050771300000000 ] - [ 0.0001015600000000, -0.0004417900000000, -0.0034328300000000 ] - [ 0.0002883100000000, 0.0005325300000000, -0.0031701900000000 ] - [ -0.0043420700000000, 0.0012728000000000, -0.0048518200000000 ] - [ -0.0006053400000000, -0.0000165800000000, -0.0031701900000000 ] - [ 0.0010687600000000, -0.0043967400000000, -0.0048518200000000 ] - [ -0.0043109300000000, 0.0010350800000000, -0.0050771300000000 ] - [ 0.0003318200000000, 0.0003088500000000, -0.0034328300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020323500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007815400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008910600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021795200000000 ] - [ 0.0012590600000000, -0.0042509200000000, -0.0050771300000000 ] - [ -0.0004333800000000, 0.0001329400000000, -0.0034328300000000 ] - [ 0.0002079600000000, 0.0001380100000000, -0.0061801600000000 ] - [ 0.0002383700000000, -0.0023398400000000, 0.0069231400000000 ] - [ 0.0015660700000000, 0.0016557100000000, 0.0069268300000000 ] - [ -0.0006223900000000, 0.0003379600000000, -0.0062277700000000 ] - [ 0.0000155400000000, -0.0002491000000000, -0.0061801600000000 ] - [ -0.0021455500000000, 0.0009634800000000, 0.0069231400000000 ] - [ -0.0022169200000000, 0.0005284000000000, 0.0069268300000000 ] - [ 0.0000185200000000, -0.0007079900000000, -0.0062277700000000 ] - [ 0.0006508500000000, -0.0021841100000000, 0.0069268300000000 ] - [ 0.0006038800000000, 0.0003700300000000, -0.0062277700000000 ] - [ -0.0002235000000000, 0.0001110900000000, -0.0061801600000000 ] - [ 0.0019071700000000, 0.0013763600000000, 0.0069231400000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0044361700000000, -0.0027071600000000, -0.0024061600000000 ] - [ -0.0038131500000000, -0.0046001200000000, 0.0001118800000000 ] - [ -0.0077146000000000, 0.0030174300000000, 0.0032050500000000 ] - [ -0.0053968300000000, 0.0018990600000000, 0.0010532600000000 ] - [ 0.0203258700000000, 0.0012520600000000, 0.0030700100000000 ] - [ 0.0038253000000000, -0.0001518600000000, -0.0011355000000000 ] - [ -0.5362633999999999, 0.0089438500000000, 0.0352481000000000 ] - [ -0.0022352200000000, -0.0002269900000000, -0.0003759300000000 ] - [ 0.0586725200000000, -0.0201826900000000, -0.0494237200000000 ] - [ 0.0011688200000000, -0.0004957400000000, 0.0011429500000000 ] - [ 0.0003787300000000, 0.0392020600000000, -0.0043336600000000 ] - [ -0.0006522900000000, 0.0005487200000000, -0.0005378500000000 ] - [ 0.0160571100000000, 0.0003750700000000, 0.0029052400000000 ] - [ 0.0003626100000000, 0.0001443800000000, -0.0004861900000000 ] - [ -0.0146849900000000, -0.0307731200000000, 0.0093273900000000 ] - [ 0.0000884600000000, -0.0009775500000000, -0.0006823800000000 ] - [ 0.0562972700000000, 0.0220300900000000, 0.0177984600000000 ] - [ 0.0013534200000000, 0.0003833800000000, -0.0009063300000000 ] - [ -0.0055288800000000, -0.0091903800000000, 0.0017405800000000 ] - [ 0.0002023300000000, -0.0002091800000000, 0.0002437800000000 ] - [ 0.2278639600000000, -0.0786631200000000, -0.0079364700000000 ] - [ 0.0006235300000000, -0.0000443100000000, -0.0001822600000000 ] - [ -0.0088650200000000, 0.0156528500000000, 0.0088435100000000 ] - [ -0.0004014600000000, 0.0007145300000000, 0.0000687400000000 ] - [ 0.0982331500000000, 0.0308097700000000, 0.0849384300000000 ] - [ 0.0000940700000000, -0.0001853500000000, 0.0012864500000000 ] - [ -0.0058538900000000, -0.0108678100000000, 0.0044490000000000 ] - [ -0.0001167200000000, -0.0004677000000000, 0.0002048900000000 ] - [ -0.0233916000000000, -0.0004878200000000, 0.0028267900000000 ] - [ -0.0004751100000000, -0.0000206200000000, 0.0001808900000000 ] - [ 0.0527015400000000, 0.0069476800000000, -0.0037674100000000 ] - [ 0.0001669500000000, 0.0004634700000000, 0.0003099600000000 ] - [ -0.0038271000000000, 0.0117834500000000, -0.0033534100000000 ] - [ 0.0001621500000000, 0.0003041500000000, 0.0001511200000000 ] - [ -0.0037308500000000, 0.0020075800000000, 0.0000671000000000 ] - [ -0.0009849400000000, -0.0004786800000000, 0.0004861200000000 ] - [ -0.0014182600000000, -0.0085429700000000, -0.0009943400000000 ] - [ 0.0000566700000000, -0.0005258800000000, 0.0005486300000000 ] - [ -0.0106324500000000, -0.0033560300000000, -0.0047227000000000 ] - [ -0.0009075100000000, 0.0000999400000000, 0.0002973100000000 ] - [ 0.0006004800000000, 0.0056348800000000, -0.0064401200000000 ] - [ -0.0001726500000000, 0.0005076000000000, 0.0009466500000000 ] - [ 0.1007783200000000, 0.0198793300000000, -0.1110335400000000 ] - [ 0.0012164500000000, 0.0003790100000000, -0.0011046600000000 ] - [ -0.0011946700000000, 0.0005551000000000, 0.0203229200000000 ] - [ 0.0014680300000000, -0.0003803800000000, -0.0019525800000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0044489900000000, 0.0027078300000000, 0.0023897400000000 ] - [ 0.0038300300000000, 0.0046506500000000, -0.0000469300000000 ] - [ 0.0077505500000000, -0.0030876700000000, -0.0032226300000000 ] - [ 0.0054235100000000, -0.0019050100000000, -0.0010423700000000 ] - [ -0.0203314300000000, -0.0012106800000000, -0.0031779200000000 ] - [ -0.0038503100000000, 0.0001593000000000, 0.0011416800000000 ] - [ 0.5507515100000000, -0.0187046200000000, -0.0373723400000000 ] - [ 0.0023640700000000, 0.0003174200000000, 0.0004392800000000 ] - [ -0.0590825100000000, 0.0205299000000000, 0.0494676900000000 ] - [ -0.0010369700000000, 0.0004477900000000, -0.0011889400000000 ] - [ -0.0002564200000000, -0.0392606400000000, 0.0043549100000000 ] - [ 0.0005223800000000, -0.0004953200000000, 0.0005923700000000 ] - [ -0.0160877100000000, -0.0004147100000000, -0.0027381800000000 ] - [ -0.0004748600000000, -0.0002344200000000, 0.0004429400000000 ] - [ 0.0143016000000000, 0.0305888400000000, -0.0093306800000000 ] - [ -0.0000703600000000, 0.0008365000000000, 0.0007391800000000 ] - [ -0.0563344100000000, -0.0216366300000000, -0.0175333600000000 ] - [ -0.0013943800000000, -0.0002469400000000, 0.0008697000000000 ] - [ 0.0056793900000000, 0.0091625200000000, -0.0014915800000000 ] - [ 0.0000212800000000, 0.0001445800000000, 0.0000031900000000 ] - [ -0.2429167500000000, 0.0855794400000000, 0.0084568700000000 ] - [ -0.0008565400000000, 0.0001107200000000, -0.0000747300000000 ] - [ 0.0088855700000000, -0.0154211700000000, -0.0085105100000000 ] - [ 0.0003486300000000, -0.0004882600000000, 0.0001773300000000 ] - [ -0.0971824500000000, -0.0297025300000000, -0.0809363600000000 ] - [ -0.0002643500000000, 0.0000244600000000, -0.0010550300000000 ] - [ 0.0058920400000000, 0.0105659300000000, -0.0047176900000000 ] - [ 0.0001736700000000, 0.0002408700000000, -0.0004610500000000 ] - [ 0.0233647400000000, 0.0003832800000000, -0.0027086200000000 ] - [ 0.0004784000000000, 0.0000168800000000, -0.0000411400000000 ] - [ -0.0527401200000000, -0.0064520300000000, 0.0036927800000000 ] - [ -0.0001714900000000, -0.0004629200000000, -0.0004611900000000 ] - [ 0.0039008900000000, -0.0114021400000000, 0.0030330100000000 ] - [ 0.0000076300000000, -0.0001418000000000, -0.0004056900000000 ] - [ 0.0033432100000000, -0.0022452500000000, -0.0000696100000000 ] - [ 0.0005935800000000, 0.0002582000000000, -0.0004371400000000 ] - [ 0.0009565100000000, 0.0088138000000000, 0.0009490000000000 ] - [ -0.0004592200000000, 0.0007563000000000, -0.0005992400000000 ] - [ 0.0107400800000000, 0.0038970400000000, 0.0048162900000000 ] - [ 0.0009177600000000, 0.0003558400000000, -0.0002500000000000 ] - [ -0.0005182100000000, -0.0061403900000000, 0.0063996500000000 ] - [ 0.0001789800000000, -0.0009713900000000, -0.0010000600000000 ] - [ -0.1005769600000000, -0.0191075900000000, 0.1082139900000000 ] - [ -0.0008244300000000, -0.0001467100000000, 0.0010552100000000 ] - [ 0.0016489200000000, -0.0008233100000000, -0.0203665400000000 ] - [ -0.0010940100000000, 0.0001540600000000, 0.0020047100000000 ]- atom: 7 displacement: [ -0.0049999999932913, 0.0086602540417176, 0.0000000000000000 ] forces: - [ 0.0011956700000000, -0.0010842700000000, -0.0098753600000000 ] - [ 0.0007405700000000, -0.0000246600000000, 0.0091430900000000 ] - [ 0.0032519200000000, 0.0089685100000000, -0.0087551000000000 ] - [ 0.0023422400000000, 0.0021268700000000, 0.0009582400000000 ] - [ -0.0105131900000000, -0.0013587500000000, -0.0036504700000000 ] - [ -0.0019716100000000, -0.0003936200000000, 0.0018137100000000 ] - [ 0.2911697500000000, -0.3225153300000000, -0.0234154200000000 ] - [ 0.0009772000000000, -0.0006140800000000, 0.0005496700000000 ] - [ -0.0514799200000000, 0.0353748600000000, 0.0440883800000000 ] - [ -0.0009220400000000, 0.0009865500000000, -0.0006991400000000 ] - [ 0.0550713500000000, 0.0150233500000000, 0.0028939100000000 ] - [ 0.0000534800000000, 0.0001850600000000, 0.0001842300000000 ] - [ -0.0076956000000000, -0.0144415700000000, -0.0104572900000000 ] - [ -0.0001009900000000, -0.0005060600000000, 0.0005525000000000 ] - [ -0.0406815400000000, 0.0625087900000000, -0.0062869400000000 ] - [ -0.0001883800000000, 0.0002271100000000, 0.0002408900000000 ] - [ -0.0050941800000000, 0.0165709000000000, -0.0050091300000000 ] - [ -0.0004010900000000, 0.0004573300000000, 0.0005603000000000 ] - [ -0.0064163900000000, 0.0083440900000000, 0.0051751200000000 ] - [ -0.0000058700000000, 0.0000309500000000, -0.0001856400000000 ] - [ -0.1908998900000000, 0.0974914800000000, 0.0044297700000000 ] - [ -0.0003127200000000, 0.0000213700000000, -0.0002947900000000 ] - [ 0.0136083500000000, -0.0269092800000000, 0.0030063400000000 ] - [ 0.0003007500000000, -0.0005360200000000, -0.0000104000000000 ] - [ -0.0255616500000000, 0.0273271300000000, -0.0062878500000000 ] - [ -0.0002372400000000, 0.0000269400000000, -0.0004159400000000 ] - [ -0.0059835000000000, -0.0160116100000000, 0.0015678200000000 ] - [ 0.0000932900000000, -0.0002409200000000, -0.0003714600000000 ] - [ 0.0147165100000000, -0.0020946200000000, -0.0034767900000000 ] - [ 0.0004691600000000, 0.0000291600000000, -0.0000633300000000 ] - [ -0.0192539600000000, 0.0900055900000000, -0.0042304800000000 ] - [ 0.0000195400000000, -0.0000188400000000, -0.0004783900000000 ] - [ 0.0128525900000000, -0.0025393800000000, 0.0051972100000000 ] - [ 0.0000480600000000, 0.0001264100000000, -0.0004212500000000 ] - [ -0.0007688800000000, 0.0028022400000000, 0.0025610500000000 ] - [ -0.0001084400000000, 0.0007621500000000, -0.0005356100000000 ] - [ -0.0112822500000000, 0.0033538200000000, -0.0051475700000000 ] - [ -0.0007574700000000, 0.0001955100000000, 0.0000192400000000 ] - [ 0.0048125100000000, -0.0015710200000000, 0.0025427000000000 ] - [ 0.0003425500000000, -0.0004080000000000, -0.0005164800000000 ] - [ 0.0090872500000000, -0.0165091500000000, -0.0041559000000000 ] - [ 0.0005085100000000, -0.0011633900000000, -0.0002002500000000 ] - [ -0.0343750200000000, 0.0388748800000000, 0.0247118800000000 ] - [ -0.0000646900000000, 0.0008152300000000, -0.0001422100000000 ] - [ 0.0033704500000000, -0.0033624500000000, -0.0168930000000000 ] - [ 0.0000447800000000, -0.0003332600000000, 0.0017800900000000 ]- atom: 7 displacement: [ 0.0049999999932913, -0.0086602540417176, 0.0000000000000000 ] forces: - [ -0.0012114900000000, 0.0011352200000000, 0.0099111600000000 ] - [ -0.0007581700000000, 0.0000886000000000, -0.0091316400000000 ] - [ -0.0031902300000000, -0.0089702400000000, 0.0086317100000000 ] - [ -0.0023134000000000, -0.0021569000000000, -0.0009507400000000 ] - [ 0.0104382400000000, 0.0013879800000000, 0.0036178100000000 ] - [ 0.0019551900000000, 0.0004033700000000, -0.0018224100000000 ] - [ -0.2761824400000000, 0.3269219800000000, 0.0216661500000000 ] - [ -0.0008508600000000, 0.0007086100000000, -0.0004950700000000 ] - [ 0.0510997400000000, -0.0354568400000000, -0.0439265000000000 ] - [ 0.0010582900000000, -0.0010431400000000, 0.0006602300000000 ] - [ -0.0551576000000000, -0.0151530300000000, -0.0028685200000000 ] - [ -0.0001840300000000, -0.0001354100000000, -0.0001316700000000 ] - [ 0.0076932900000000, 0.0145681700000000, 0.0106302800000000 ] - [ -0.0000102600000000, 0.0004212900000000, -0.0005976700000000 ] - [ 0.0405661300000000, -0.0632325800000000, 0.0063414100000000 ] - [ 0.0002074400000000, -0.0003666200000000, -0.0001840200000000 ] - [ 0.0049576900000000, -0.0165125200000000, 0.0048602900000000 ] - [ 0.0003664200000000, -0.0003158200000000, -0.0005897700000000 ] - [ 0.0066571300000000, -0.0083700600000000, -0.0049630200000000 ] - [ 0.0002306100000000, -0.0000960900000000, 0.0004355900000000 ] - [ 0.1796490800000000, -0.0941663900000000, -0.0042423900000000 ] - [ 0.0000797200000000, 0.0000452600000000, 0.0000387400000000 ] - [ -0.0135633500000000, 0.0271412100000000, -0.0027858000000000 ] - [ -0.0003549400000000, 0.0007672700000000, 0.0002580900000000 ] - [ 0.0243179900000000, -0.0278552700000000, 0.0056105000000000 ] - [ 0.0000659200000000, -0.0001903200000000, 0.0006537900000000 ] - [ 0.0059774300000000, 0.0157741400000000, -0.0018576500000000 ] - [ -0.0000364400000000, 0.0000151700000000, 0.0001133000000000 ] - [ -0.0148284700000000, 0.0020395100000000, 0.0036743300000000 ] - [ -0.0004670800000000, -0.0000350300000000, 0.0002024100000000 ] - [ 0.0182095400000000, -0.0967736500000000, 0.0047692800000000 ] - [ -0.0000239400000000, 0.0000190400000000, 0.0003307500000000 ] - [ -0.0128434400000000, 0.0027614900000000, -0.0055436900000000 ] - [ 0.0001212000000000, 0.0000346500000000, 0.0001667300000000 ] - [ 0.0003757000000000, -0.0030691000000000, -0.0025743100000000 ] - [ -0.0002849300000000, -0.0009959100000000, 0.0005856700000000 ] - [ 0.0109132000000000, -0.0030885300000000, 0.0051526500000000 ] - [ 0.0003586100000000, 0.0000351400000000, -0.0000688200000000 ] - [ -0.0047570400000000, 0.0020994400000000, -0.0024480800000000 ] - [ -0.0003368000000000, 0.0008730600000000, 0.0005494700000000 ] - [ -0.0090340000000000, 0.0160583200000000, 0.0041432100000000 ] - [ -0.0005045100000000, 0.0007040300000000, 0.0001457200000000 ] - [ 0.0337751300000000, -0.0386606100000000, -0.0232084300000000 ] - [ 0.0004558200000000, -0.0005882600000000, 0.0001014000000000 ] - [ -0.0029721400000000, 0.0031123100000000, 0.0168814000000000 ] - [ 0.0003360700000000, 0.0001170200000000, -0.0017418600000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0026825200000000, -0.0112893600000000, 0.0145478500000000 ] - [ 0.0039357200000000, 0.0156300000000000, 0.0144584900000000 ] - [ 0.0048589600000000, -0.0191922300000000, 0.0049637100000000 ] - [ -0.0022700700000000, 0.0043018800000000, 0.0093225100000000 ] - [ -0.0121301500000000, -0.0026954800000000, -0.0063619100000000 ] - [ 0.0009894700000000, -0.0006704000000000, 0.0075637500000000 ] - [ 0.0276192300000000, -0.0084174000000000, -0.6076370300000000 ] - [ -0.0003538200000000, 0.0004112400000000, 0.0099398500000000 ] - [ -0.0126761900000000, 0.0130761000000000, 0.0004265700000000 ] - [ 0.0003748600000000, -0.0008682000000000, 0.0078669400000000 ] - [ -0.0030326300000000, 0.0091401200000000, -0.0113857100000000 ] - [ 0.0004272700000000, -0.0005088100000000, 0.0078233800000000 ] - [ 0.0027635500000000, -0.0105968800000000, -0.0082644100000000 ] - [ -0.0005243700000000, 0.0003493400000000, 0.0069997400000000 ] - [ 0.0028501700000000, 0.0033264300000000, -0.0113971500000000 ] - [ 0.0001731400000000, 0.0004892900000000, 0.0078235400000000 ] - [ 0.0441870800000000, 0.0318715100000000, 0.0006162500000000 ] - [ -0.0006875900000000, -0.0008730100000000, 0.0078905900000000 ] - [ -0.0002124800000000, 0.0005423600000000, 0.0050813000000000 ] - [ 0.0007768800000000, -0.0005114200000000, -0.0040664600000000 ] - [ -0.0088011500000000, 0.0021172100000000, 0.0506696000000000 ] - [ 0.0009532600000000, -0.0004773900000000, -0.0049015300000000 ] - [ -0.0006738100000000, -0.0026029200000000, 0.0052335400000000 ] - [ 0.0000912100000000, 0.0011697400000000, -0.0041846600000000 ] - [ 0.0970983700000000, 0.0461267300000000, 0.1828821800000000 ] - [ -0.0007163300000000, -0.0003892200000000, -0.0061365300000000 ] - [ -0.0042794300000000, -0.0118694700000000, 0.0174275300000000 ] - [ -0.0000577800000000, 0.0012737500000000, -0.0047239400000000 ] - [ -0.0208814900000000, -0.0024220300000000, 0.0033040800000000 ] - [ -0.0003753400000000, -0.0000198100000000, -0.0033363800000000 ] - [ -0.0051741100000000, -0.0175132500000000, 0.0408573100000000 ] - [ 0.0000862500000000, 0.0001459500000000, -0.0042323000000000 ] - [ 0.0028431600000000, 0.0016309500000000, 0.0116515000000000 ] - [ -0.0008145200000000, -0.0006277400000000, -0.0043522000000000 ] - [ -0.0033107600000000, 0.0035029100000000, -0.0004643500000000 ] - [ 0.0018050500000000, 0.0004258900000000, -0.0048353500000000 ] - [ 0.0009129100000000, -0.0039453000000000, 0.0098677800000000 ] - [ -0.0006018200000000, 0.0003612300000000, -0.0058513300000000 ] - [ -0.0087860000000000, -0.0050218800000000, -0.0067629100000000 ] - [ 0.0016996200000000, 0.0007361500000000, -0.0048021700000000 ] - [ -0.0033154900000000, 0.0004764400000000, 0.0100360500000000 ] - [ -0.0002503600000000, -0.0008943100000000, -0.0058486300000000 ] - [ -0.1034128300000000, -0.0358055300000000, 0.2857391600000000 ] - [ 0.0010826900000000, 0.0005630700000000, -0.0081369300000000 ] - [ 0.0039858000000000, -0.0019712900000000, 0.0009723800000000 ] - [ -0.0034936100000000, 0.0015150500000000, -0.0062837100000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0026558900000000, 0.0111315600000000, -0.0143906000000000 ] - [ -0.0039271100000000, -0.0157495700000000, -0.0145595000000000 ] - [ -0.0048543300000000, 0.0192916400000000, -0.0049807900000000 ] - [ 0.0022661300000000, -0.0042609600000000, -0.0093097500000000 ] - [ 0.0121154200000000, 0.0027013200000000, 0.0063715000000000 ] - [ -0.0009904200000000, 0.0006728200000000, -0.0075863100000000 ] - [ -0.0450753000000000, 0.0017195400000000, 0.6169068900000000 ] - [ 0.0004616600000000, -0.0003247500000000, -0.0098752000000000 ] - [ 0.0127847700000000, -0.0130202700000000, -0.0006534100000000 ] - [ -0.0002505600000000, 0.0008211200000000, -0.0079271100000000 ] - [ 0.0029956600000000, -0.0089239800000000, 0.0114758300000000 ] - [ -0.0005695900000000, 0.0005578300000000, -0.0077747100000000 ] - [ -0.0028778900000000, 0.0104925200000000, 0.0081490400000000 ] - [ 0.0004041800000000, -0.0004428600000000, -0.0070266800000000 ] - [ -0.0029112600000000, -0.0033797000000000, 0.0114638800000000 ] - [ -0.0001432400000000, -0.0006337600000000, -0.0077748800000000 ] - [ -0.0438278600000000, -0.0315013700000000, -0.0004649200000000 ] - [ 0.0006720600000000, 0.0010354000000000, -0.0079029900000000 ] - [ 0.0004336300000000, -0.0006220800000000, -0.0047978600000000 ] - [ -0.0005407400000000, 0.0004479200000000, 0.0043144900000000 ] - [ 0.0102169600000000, -0.0026643800000000, -0.0513752800000000 ] - [ -0.0011793100000000, 0.0005429600000000, 0.0046472600000000 ] - [ 0.0005911900000000, 0.0028740300000000, -0.0049027600000000 ] - [ -0.0001469500000000, -0.0009420800000000, 0.0044382200000000 ] - [ -0.0906321500000000, -0.0428928500000000, -0.1743065000000000 ] - [ 0.0005348800000000, 0.0002176000000000, 0.0063833600000000 ] - [ 0.0042233300000000, 0.0113825300000000, -0.0176493400000000 ] - [ 0.0001129000000000, -0.0015064400000000, 0.0044636600000000 ] - [ 0.0207616300000000, 0.0023899200000000, -0.0031440600000000 ] - [ 0.0003859800000000, 0.0000161800000000, 0.0034763800000000 ] - [ 0.0052758400000000, 0.0180829200000000, -0.0413129300000000 ] - [ -0.0000871000000000, -0.0001396900000000, 0.0040881500000000 ] - [ -0.0026500100000000, -0.0014379600000000, -0.0118990000000000 ] - [ 0.0009825600000000, 0.0007915700000000, 0.0040944900000000 ] - [ 0.0028899400000000, -0.0037209400000000, 0.0005441900000000 ] - [ -0.0022002100000000, -0.0006609100000000, 0.0048642200000000 ] - [ -0.0013037500000000, 0.0041708800000000, -0.0099560200000000 ] - [ 0.0002093700000000, -0.0001312600000000, 0.0058029500000000 ] - [ 0.0088038000000000, 0.0055514200000000, 0.0068935000000000 ] - [ -0.0016981600000000, -0.0002691500000000, 0.0048184800000000 ] - [ 0.0033202200000000, -0.0009478200000000, -0.0101316700000000 ] - [ 0.0002492300000000, 0.0004377200000000, 0.0057977500000000 ] - [ 0.1128303300000000, 0.0392188000000000, -0.3028654600000000 ] - [ -0.0006836300000000, -0.0003324600000000, 0.0080596400000000 ] - [ -0.0035470000000000, 0.0017129200000000, -0.0008367400000000 ] - [ 0.0039190100000000, -0.0017558500000000, 0.0063505800000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0047218200000000, -0.0004375200000000, -0.0053397900000000 ] - [ -0.0010373200000000, 0.0002319800000000, 0.0021793500000000 ] - [ 0.0018845400000000, -0.0012917900000000, 0.0002020500000000 ] - [ 0.0012985100000000, -0.0053872200000000, 0.0031651800000000 ] - [ 0.0003154600000000, 0.0024773900000000, -0.0009426700000000 ] - [ 0.0011367200000000, 0.0033919100000000, 0.0027910900000000 ] - [ -0.0055139300000000, -0.0107601900000000, -0.0002978100000000 ] - [ 0.0001504700000000, -0.0000388900000000, 0.0006695100000000 ] - [ 0.0122734800000000, -0.0022814900000000, -0.0027171600000000 ] - [ 0.0003210700000000, -0.0001462300000000, 0.0010333700000000 ] - [ 0.0869094500000000, -0.0374563800000000, -0.0870853900000000 ] - [ -0.0000452600000000, 0.0000371100000000, 0.0005923500000000 ] - [ 0.2280138900000000, -0.0747111500000000, -0.0091629200000000 ] - [ 0.0006745400000000, 0.0001562400000000, 0.0010331700000000 ] - [ -0.0301192200000000, -0.0032447600000000, -0.0020468600000000 ] - [ -0.0007146800000000, -0.0004711600000000, 0.0008627100000000 ] - [ -0.0107737800000000, 0.0135484700000000, -0.0079294600000000 ] - [ -0.0001567900000000, 0.0004214400000000, 0.0012139600000000 ] - [ -0.4196707700000000, 0.1657252000000000, 0.1305704700000000 ] - [ -0.0000637800000000, -0.0000318000000000, -0.0004495100000000 ] - [ -0.0000969800000000, 0.0082230600000000, -0.0008174400000000 ] - [ -0.0001354500000000, 0.0000455500000000, -0.0006933100000000 ] - [ 0.0031828000000000, 0.0002496100000000, 0.0008664000000000 ] - [ 0.0000370400000000, 0.0003603000000000, -0.0004154900000000 ] - [ 0.0034511000000000, -0.0003957700000000, 0.0032623000000000 ] - [ -0.0001913800000000, -0.0002272300000000, -0.0004155200000000 ] - [ 0.0059724900000000, -0.0240113100000000, -0.0101477700000000 ] - [ 0.0000895500000000, -0.0000887000000000, -0.0007188200000000 ] - [ 0.0132099800000000, -0.0196676100000000, 0.0015255000000000 ] - [ -0.0000451900000000, -0.0001981500000000, -0.0005078000000000 ] - [ 0.0453600700000000, -0.0017579100000000, -0.0201650100000000 ] - [ 0.0000032000000000, -0.0000039700000000, -0.0003998400000000 ] - [ 0.0421981500000000, 0.0030429700000000, 0.0190054500000000 ] - [ 0.0000242700000000, 0.0001303100000000, -0.0011453200000000 ] - [ 0.0259487700000000, -0.0111272000000000, -0.0135255700000000 ] - [ -0.0004367300000000, -0.0000845200000000, -0.0003170700000000 ] - [ -0.0059451700000000, -0.0015284200000000, -0.0037674800000000 ] - [ -0.0015787800000000, 0.0001913400000000, -0.0004453000000000 ] - [ 0.0023438800000000, -0.0070240000000000, 0.0023852500000000 ] - [ 0.0001837900000000, -0.0001157600000000, -0.0010892300000000 ] - [ 0.0050097400000000, -0.0003507700000000, 0.0004485900000000 ] - [ 0.0011150200000000, -0.0005028900000000, -0.0002123400000000 ] - [ 0.0019981600000000, 0.0012399000000000, -0.0017621100000000 ] - [ 0.0007733800000000, 0.0008136500000000, -0.0002614400000000 ] - [ -0.0025480100000000, 0.0029867400000000, 0.0017903800000000 ] - [ -0.0000844800000000, 0.0000696000000000, -0.0008186400000000 ]- atom: 19 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0049937900000000, 0.0004569000000000, 0.0054894700000000 ] - [ 0.0010806700000000, -0.0002278900000000, -0.0021738600000000 ] - [ -0.0019286800000000, 0.0012720800000000, -0.0002157400000000 ] - [ -0.0013502400000000, 0.0054193000000000, -0.0031603100000000 ] - [ -0.0003359800000000, -0.0024766800000000, 0.0009219300000000 ] - [ -0.0011532400000000, -0.0034253400000000, -0.0028352300000000 ] - [ 0.0056928700000000, 0.0108050500000000, 0.0003469700000000 ] - [ -0.0000304000000000, 0.0001297400000000, -0.0006493000000000 ] - [ -0.0121966500000000, 0.0023131100000000, 0.0026867300000000 ] - [ -0.0001860800000000, 0.0000966000000000, -0.0010924600000000 ] - [ -0.0860309800000000, 0.0360253200000000, 0.0837760700000000 ] - [ -0.0000790800000000, 0.0000151600000000, -0.0005598700000000 ] - [ -0.2427561600000000, 0.0814562900000000, 0.0098667400000000 ] - [ -0.0008051300000000, -0.0002449700000000, -0.0010972900000000 ] - [ 0.0302727500000000, 0.0032117500000000, 0.0020624600000000 ] - [ 0.0007421500000000, 0.0003239600000000, -0.0008480500000000 ] - [ 0.0107731400000000, -0.0135420800000000, 0.0079550000000000 ] - [ 0.0001313200000000, -0.0002846300000000, -0.0012773000000000 ] - [ 0.4344806000000000, -0.1716966000000000, -0.1275299800000000 ] - [ 0.0002943300000000, -0.0000338700000000, 0.0007133500000000 ] - [ -0.0001639500000000, -0.0081865900000000, 0.0005516100000000 ] - [ -0.0000963400000000, 0.0000206000000000, 0.0004517700000000 ] - [ -0.0032533100000000, -0.0000545500000000, -0.0006148800000000 ] - [ -0.0000941300000000, -0.0001334600000000, 0.0006790600000000 ] - [ -0.0036276600000000, 0.0002796800000000, -0.0030248800000000 ] - [ 0.0000241300000000, 0.0000669300000000, 0.0006786600000000 ] - [ -0.0061267800000000, 0.0237703700000000, 0.0097562300000000 ] - [ -0.0000365000000000, -0.0001388900000000, 0.0004747200000000 ] - [ -0.0131782700000000, 0.0198405800000000, -0.0014587500000000 ] - [ 0.0000479600000000, 0.0001977800000000, 0.0006591500000000 ] - [ -0.0448806600000000, 0.0017926600000000, 0.0196939600000000 ] - [ -0.0000114500000000, 0.0000070100000000, 0.0002679000000000 ] - [ -0.0426524700000000, -0.0027389900000000, -0.0196772600000000 ] - [ 0.0001522300000000, 0.0000343800000000, 0.0009119500000000 ] - [ -0.0270202400000000, 0.0111353800000000, 0.0140306700000000 ] - [ 0.0000490100000000, -0.0001467300000000, 0.0003668600000000 ] - [ 0.0054028300000000, 0.0017781200000000, 0.0039837000000000 ] - [ 0.0011816100000000, 0.0000305100000000, 0.0003961200000000 ] - [ -0.0023866300000000, 0.0075202600000000, -0.0023627700000000 ] - [ -0.0001880300000000, 0.0005839200000000, 0.0011492800000000 ] - [ -0.0050477200000000, -0.0001728400000000, -0.0005341300000000 ] - [ -0.0011115200000000, 0.0000366900000000, 0.0001923300000000 ] - [ -0.0016193800000000, -0.0009840300000000, 0.0017026800000000 ] - [ -0.0003877800000000, -0.0005712500000000, 0.0002416000000000 ] - [ 0.0029338000000000, -0.0032593700000000, -0.0017647800000000 ] - [ 0.0004822700000000, -0.0003013900000000, 0.0008698700000000 ]- atom: 19 displacement: [ -0.0049999999932913, 0.0086602540417176, 0.0000000000000000 ] forces: - [ 0.0027549300000000, 0.0028044600000000, 0.0033222500000000 ] - [ 0.0007272800000000, 0.0000164200000000, -0.0015598000000000 ] - [ -0.0020659600000000, 0.0004620200000000, -0.0005216900000000 ] - [ -0.0036746500000000, 0.0016546200000000, 0.0011716300000000 ] - [ 0.0016572000000000, -0.0032839900000000, 0.0009181400000000 ] - [ 0.0005394700000000, -0.0026800600000000, -0.0027683800000000 ] - [ -0.0050648900000000, 0.0092214900000000, 0.0007044600000000 ] - [ -0.0001405500000000, 0.0000631800000000, -0.0007295800000000 ] - [ -0.0090101800000000, -0.0097165400000000, 0.0027403000000000 ] - [ 0.0000265500000000, 0.0000383600000000, -0.0009247700000000 ] - [ -0.0718975500000000, 0.0706516000000000, 0.0918820200000000 ] - [ -0.0000907500000000, 0.0002143800000000, -0.0006070700000000 ] - [ -0.1942757600000000, 0.0953073500000000, 0.0070659300000000 ] - [ -0.0005000400000000, -0.0001932300000000, -0.0010035400000000 ] - [ 0.0166026800000000, 0.0007004000000000, 0.0027271100000000 ] - [ 0.0004132100000000, 0.0000804200000000, -0.0009594900000000 ] - [ 0.0168298900000000, -0.0237600300000000, 0.0121714900000000 ] - [ 0.0000673200000000, -0.0004131700000000, -0.0011893200000000 ] - [ 0.3645625800000000, -0.2198110200000000, -0.1362703800000000 ] - [ 0.0002059900000000, -0.0000279300000000, 0.0006323300000000 ] - [ 0.0069919300000000, 0.0027436600000000, -0.0042513900000000 ] - [ -0.0000950400000000, 0.0000684200000000, 0.0004362100000000 ] - [ -0.0027693900000000, 0.0026336200000000, -0.0014731800000000 ] - [ -0.0001009300000000, -0.0000507100000000, 0.0006682200000000 ] - [ -0.0008999800000000, 0.0023809800000000, -0.0018793800000000 ] - [ 0.0000948000000000, 0.0000991600000000, 0.0006660600000000 ] - [ -0.0210347900000000, 0.0364715300000000, 0.0158113500000000 ] - [ -0.0000255800000000, -0.0002180500000000, 0.0003883700000000 ] - [ -0.0312793900000000, 0.0331229600000000, -0.0008890700000000 ] - [ -0.0000308400000000, 0.0001593600000000, 0.0005885200000000 ] - [ -0.0244242500000000, -0.0047071600000000, 0.0110642000000000 ] - [ -0.0000069400000000, 0.0000462400000000, 0.0002973400000000 ] - [ -0.0211861600000000, -0.0080876800000000, -0.0108771400000000 ] - [ 0.0002035700000000, 0.0000763800000000, 0.0007082800000000 ] - [ -0.0201406000000000, 0.0021191200000000, 0.0087501600000000 ] - [ -0.0000336400000000, -0.0000931500000000, 0.0004889900000000 ] - [ 0.0021190100000000, -0.0045536100000000, 0.0008546500000000 ] - [ 0.0005888100000000, -0.0003842800000000, 0.0005410600000000 ] - [ -0.0065353600000000, 0.0129784500000000, -0.0033492500000000 ] - [ -0.0000610100000000, 0.0004975000000000, 0.0012039800000000 ] - [ -0.0038246800000000, -0.0003177600000000, -0.0007653400000000 ] - [ -0.0005630100000000, -0.0001055000000000, 0.0005940400000000 ] - [ 0.0011653300000000, -0.0010148900000000, 0.0007402600000000 ] - [ 0.0000120000000000, -0.0000820500000000, 0.0003185600000000 ] - [ 0.0038752600000000, 0.0051898600000000, 0.0019141300000000 ] - [ 0.0002941200000000, -0.0003011100000000, 0.0006487400000000 ]- atom: 19 displacement: [ 0.0049999999932913, -0.0086602540417176, 0.0000000000000000 ] forces: - [ -0.0026661300000000, -0.0027985400000000, -0.0032804300000000 ] - [ -0.0006958200000000, -0.0000106000000000, 0.0015600000000000 ] - [ 0.0020415500000000, -0.0004874300000000, 0.0005163400000000 ] - [ 0.0036453700000000, -0.0016785000000000, -0.0011563000000000 ] - [ -0.0016661400000000, 0.0032941200000000, -0.0008936000000000 ] - [ -0.0005428100000000, 0.0026706700000000, 0.0027034300000000 ] - [ 0.0052254300000000, -0.0090986800000000, -0.0006269500000000 ] - [ 0.0002566400000000, 0.0000292500000000, 0.0007600400000000 ] - [ 0.0089581300000000, 0.0095777300000000, -0.0027524300000000 ] - [ 0.0001087300000000, -0.0000930300000000, 0.0008713800000000 ] - [ 0.0736523000000000, -0.0709581300000000, -0.0957544900000000 ] - [ -0.0000355900000000, -0.0001676300000000, 0.0006446200000000 ] - [ 0.1832616200000000, -0.0923147800000000, -0.0065904800000000 ] - [ 0.0003738000000000, 0.0001091900000000, 0.0009453000000000 ] - [ -0.0166171100000000, -0.0009448400000000, -0.0026482400000000 ] - [ -0.0003872100000000, -0.0002266500000000, 0.0009888600000000 ] - [ -0.0166771400000000, 0.0237985000000000, -0.0122157700000000 ] - [ -0.0000902200000000, 0.0005538900000000, 0.0011322400000000 ] - [ -0.3546476200000000, 0.2168625100000000, 0.1400059100000000 ] - [ 0.0000249700000000, -0.0000372300000000, -0.0003701400000000 ] - [ -0.0071858000000000, -0.0027090200000000, 0.0039566400000000 ] - [ -0.0001359900000000, -0.0000026600000000, -0.0006810000000000 ] - [ 0.0027271200000000, -0.0023669500000000, 0.0017034500000000 ] - [ 0.0000428100000000, 0.0002809800000000, -0.0004081700000000 ] - [ 0.0006829000000000, -0.0025524200000000, 0.0021116900000000 ] - [ -0.0002638400000000, -0.0002631500000000, -0.0004056800000000 ] - [ 0.0212922300000000, -0.0370686000000000, -0.0165171800000000 ] - [ 0.0000799300000000, -0.0000091500000000, -0.0006345100000000 ] - [ 0.0306958900000000, -0.0323594400000000, 0.0009785200000000 ] - [ 0.0000332500000000, -0.0001615900000000, -0.0004403300000000 ] - [ 0.0245225800000000, 0.0048744100000000, -0.0113218200000000 ] - [ -0.0000004400000000, -0.0000434300000000, -0.0004319500000000 ] - [ 0.0213348500000000, 0.0081590400000000, 0.0105835800000000 ] - [ -0.0000296600000000, 0.0000879100000000, -0.0009490400000000 ] - [ 0.0193694200000000, -0.0024508900000000, -0.0085351900000000 ] - [ -0.0003569600000000, -0.0001403200000000, -0.0004428400000000 ] - [ -0.0025987300000000, 0.0048612900000000, -0.0006547400000000 ] - [ -0.0009808000000000, 0.0006103000000000, -0.0005920400000000 ] - [ 0.0065246900000000, -0.0125531800000000, 0.0035055700000000 ] - [ 0.0000564600000000, -0.0000306600000000, -0.0011526300000000 ] - [ 0.0038187200000000, -0.0001391500000000, 0.0007065200000000 ] - [ 0.0005602800000000, -0.0003466900000000, -0.0006249300000000 ] - [ -0.0007760800000000, 0.0012388300000000, -0.0008018700000000 ] - [ 0.0003762200000000, 0.0003098700000000, -0.0003466800000000 ] - [ -0.0034150800000000, -0.0053777000000000, -0.0018402800000000 ] - [ 0.0001032700000000, 0.0000725600000000, -0.0006043600000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0011486600000000, 0.0009230900000000, 0.0039958600000000 ] - [ 0.0031224900000000, 0.0006728400000000, -0.0050187400000000 ] - [ -0.0027482800000000, -0.0028085600000000, -0.0032994400000000 ] - [ 0.0022511600000000, 0.0066763900000000, -0.0049359100000000 ] - [ -0.0009045900000000, 0.0016731300000000, -0.0018240100000000 ] - [ -0.0000865900000000, -0.0029608600000000, -0.0036277800000000 ] - [ 0.0016745900000000, 0.0067630000000000, 0.0049359800000000 ] - [ 0.0001757600000000, -0.0002446700000000, -0.0041502100000000 ] - [ -0.0020624300000000, -0.0049298900000000, 0.0117261900000000 ] - [ 0.0000849000000000, 0.0003015600000000, -0.0042311100000000 ] - [ -0.0740273900000000, 0.0494390800000000, 0.1746137900000000 ] - [ -0.0007061500000000, 0.0010117000000000, -0.0062142300000000 ] - [ -0.0076168000000000, 0.0000493800000000, 0.0508848500000000 ] - [ -0.0001047500000000, -0.0002696500000000, -0.0047797100000000 ] - [ 0.0027887700000000, -0.0117610600000000, 0.0050700800000000 ] - [ -0.0001232600000000, 0.0000694600000000, -0.0042708000000000 ] - [ 0.0016476700000000, -0.0061534100000000, 0.0174332300000000 ] - [ -0.0002539800000000, -0.0001702400000000, -0.0046014200000000 ] - [ 0.1250502200000000, -0.0826606800000000, -0.2551375600000000 ] - [ -0.0004671700000000, 0.0002088000000000, 0.0039654700000000 ] - [ -0.0008198500000000, -0.0050849900000000, -0.0040874700000000 ] - [ -0.0006848800000000, 0.0003469500000000, 0.0022833800000000 ] - [ -0.0011624800000000, 0.0030733600000000, -0.0058613800000000 ] - [ -0.0000161600000000, -0.0005084800000000, 0.0025786500000000 ] - [ -0.0016615000000000, -0.0000222100000000, -0.0058527800000000 ] - [ 0.0004509600000000, 0.0002393800000000, 0.0025781700000000 ] - [ -0.0085093200000000, 0.0170582000000000, -0.0041398500000000 ] - [ 0.0002285500000000, -0.0011863300000000, 0.0026218600000000 ] - [ -0.0052699600000000, 0.0082004500000000, -0.0098745000000000 ] - [ -0.0000690700000000, 0.0000547600000000, 0.0020278800000000 ] - [ -0.0093095300000000, 0.0024051800000000, 0.0002170600000000 ] - [ 0.0004219000000000, 0.0000205400000000, 0.0021903100000000 ] - [ 0.0163058200000000, 0.0022503100000000, -0.0040822700000000 ] - [ 0.0005937100000000, 0.0004738200000000, 0.0026205700000000 ] - [ -0.0318421000000000, 0.0100751500000000, 0.0085968300000000 ] - [ -0.0002003800000000, -0.0004545400000000, 0.0033045000000000 ] - [ -0.0096694300000000, 0.0062614600000000, 0.0229600600000000 ] - [ 0.0009425300000000, -0.0005842800000000, 0.0066897400000000 ] - [ 0.0031758000000000, -0.0065043300000000, -0.0045020900000000 ] - [ -0.0001298000000000, 0.0014280000000000, 0.0035672800000000 ] - [ -0.0008501200000000, 0.0011537600000000, -0.0001030600000000 ] - [ -0.0002908800000000, -0.0004089500000000, 0.0029258600000000 ] - [ 0.0001640900000000, -0.0008731700000000, -0.0003197400000000 ] - [ -0.0002639400000000, 0.0002147300000000, 0.0028544600000000 ] - [ 0.0012644600000000, 0.0071665900000000, -0.0027881400000000 ] - [ 0.0006560600000000, -0.0006247600000000, 0.0030601400000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0012882300000000, -0.0009178800000000, -0.0039049700000000 ] - [ -0.0031767700000000, -0.0006783000000000, 0.0050768100000000 ] - [ 0.0028008200000000, 0.0028454000000000, 0.0033047600000000 ] - [ -0.0022557100000000, -0.0067133100000000, 0.0049918400000000 ] - [ 0.0009280100000000, -0.0016938000000000, 0.0017803600000000 ] - [ 0.0000923800000000, 0.0029756800000000, 0.0036524500000000 ] - [ -0.0015579100000000, -0.0068086800000000, -0.0049417500000000 ] - [ -0.0000648300000000, 0.0003332700000000, 0.0042296800000000 ] - [ 0.0022913700000000, 0.0049571900000000, -0.0118236900000000 ] - [ 0.0000536300000000, -0.0003597300000000, 0.0042173900000000 ] - [ 0.0800285000000000, -0.0532516600000000, -0.1825684500000000 ] - [ 0.0005651700000000, -0.0009572500000000, 0.0063036700000000 ] - [ 0.0087587100000000, -0.0004954900000000, -0.0511557700000000 ] - [ 0.0000027300000000, 0.0001776200000000, 0.0047705200000000 ] - [ -0.0030030900000000, 0.0116223600000000, -0.0050648900000000 ] - [ 0.0001451400000000, -0.0002110400000000, 0.0043508500000000 ] - [ -0.0017779000000000, 0.0064084600000000, -0.0176430600000000 ] - [ 0.0002310600000000, 0.0003189600000000, 0.0045878300000000 ] - [ -0.1331227400000000, 0.0873819500000000, 0.2641870700000000 ] - [ 0.0006961200000000, -0.0002771900000000, -0.0037397500000000 ] - [ 0.0005487200000000, 0.0051827100000000, 0.0039064600000000 ] - [ 0.0004599600000000, -0.0002819900000000, -0.0025528800000000 ] - [ 0.0011336900000000, -0.0028607900000000, 0.0061480700000000 ] - [ -0.0000388900000000, 0.0007422600000000, -0.0023451800000000 ] - [ 0.0015151700000000, -0.0001457800000000, 0.0061567100000000 ] - [ -0.0006255000000000, -0.0004034600000000, -0.0023456300000000 ] - [ 0.0087093900000000, -0.0176646200000000, 0.0039273500000000 ] - [ -0.0001711900000000, 0.0009579600000000, -0.0028931800000000 ] - [ 0.0054550600000000, -0.0084002800000000, 0.0100186200000000 ] - [ 0.0000721000000000, -0.0000590800000000, -0.0019003300000000 ] - [ 0.0097712300000000, -0.0023665700000000, -0.0004287600000000 ] - [ -0.0004228900000000, -0.0000178000000000, -0.0023501000000000 ] - [ -0.0160189900000000, -0.0020698200000000, 0.0039842500000000 ] - [ -0.0004289900000000, -0.0003135600000000, -0.0028944900000000 ] - [ 0.0312263100000000, -0.0103071500000000, -0.0084256500000000 ] - [ -0.0002002900000000, 0.0002289500000000, -0.0032794200000000 ] - [ 0.0095088700000000, -0.0061451000000000, -0.0238549200000000 ] - [ -0.0013408600000000, 0.0008151100000000, -0.0067336700000000 ] - [ -0.0031468700000000, 0.0069558700000000, 0.0045565400000000 ] - [ 0.0001314100000000, -0.0009872900000000, -0.0035474100000000 ] - [ 0.0008896200000000, -0.0016110300000000, 0.0000881000000000 ] - [ 0.0002934500000000, -0.0000487300000000, -0.0029963900000000 ] - [ 0.0002371200000000, 0.0011194500000000, 0.0002892600000000 ] - [ 0.0006648200000000, 0.0000134700000000, -0.0029249100000000 ] - [ -0.0008781700000000, -0.0073967000000000, 0.0028264100000000 ] - [ -0.0002672100000000, 0.0004073800000000, -0.0030397500000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0030510500000000, 0.0011524400000000, 0.0000031800000000 ] - [ -0.0001578400000000, 0.0004663400000000, 0.0000108000000000 ] - [ -0.0003368900000000, -0.0012750300000000, 0.0000023600000000 ] - [ -0.0034283500000000, -0.0028683900000000, -0.0000006500000000 ] - [ 0.0041725200000000, -0.0003373100000000, 0.0000220500000000 ] - [ 0.0041949100000000, 0.0001750500000000, -0.0000067900000000 ] - [ -0.0233215400000000, 0.0036164700000000, -0.0207982200000000 ] - [ -0.0004200000000000, 0.0003111400000000, -0.0003620500000000 ] - [ 0.1075926300000000, 0.0246671500000000, 0.0185281300000000 ] - [ 0.0005517600000000, -0.0003126600000000, -0.0001904000000000 ] - [ -0.0064862500000000, 0.0102402800000000, 0.0124989800000000 ] - [ -0.0000597700000000, 0.0003254800000000, 0.0002252700000000 ] - [ 0.0527566000000000, 0.0090842800000000, -0.0052889500000000 ] - [ 0.0001148700000000, 0.0000789500000000, 0.0000629300000000 ] - [ -0.0092401400000000, -0.0078732900000000, 0.0083698500000000 ] - [ -0.0001975600000000, -0.0002104900000000, 0.0001981800000000 ] - [ 0.0878135900000000, -0.0262197300000000, -0.0124279200000000 ] - [ -0.0000410100000000, -0.0002777200000000, 0.0000558400000000 ] - [ 0.0132872600000000, -0.0283009500000000, -0.0052211100000000 ] - [ 0.0000664200000000, -0.0000968100000000, 0.0000567500000000 ] - [ 0.0453431100000000, -0.0021269700000000, -0.0098530600000000 ] - [ -0.0001078900000000, 0.0000343200000000, 0.0002995000000000 ] - [ 0.0023905500000000, 0.0137497900000000, -0.0043884000000000 ] - [ -0.0000991100000000, 0.0002991800000000, 0.0001121200000000 ] - [ 0.0433278300000000, 0.0019650500000000, 0.0100305200000000 ] - [ 0.0000710300000000, 0.0000003700000000, 0.0002115500000000 ] - [ 0.0046570500000000, -0.0216396300000000, 0.0025520700000000 ] - [ 0.0000650900000000, -0.0000931500000000, -0.0003524200000000 ] - [ -0.3707646700000000, -0.0047963700000000, -0.0009009000000000 ] - [ -0.0001523300000000, -0.0000020900000000, 0.0000721100000000 ] - [ 0.0049180800000000, 0.0000011600000000, -0.0000754000000000 ] - [ 0.0000183400000000, 0.0000008800000000, -0.0000702200000000 ] - [ 0.0082966000000000, 0.0232594100000000, 0.0067040900000000 ] - [ 0.0001266200000000, 0.0000678600000000, -0.0003208800000000 ] - [ -0.0034815200000000, 0.0157818700000000, -0.0091617000000000 ] - [ -0.0002209700000000, -0.0002242500000000, 0.0000834400000000 ] - [ 0.0000711300000000, -0.0028742800000000, -0.0006668400000000 ] - [ -0.0001241400000000, -0.0004254000000000, -0.0000946700000000 ] - [ 0.0050757500000000, -0.0139753300000000, -0.0056796400000000 ] - [ 0.0000328800000000, 0.0003872000000000, 0.0001105000000000 ] - [ 0.0022716900000000, 0.0018832000000000, 0.0001669800000000 ] - [ 0.0000465600000000, 0.0003088500000000, -0.0000053500000000 ] - [ 0.0059023600000000, -0.0020576900000000, 0.0004079500000000 ] - [ 0.0011870000000000, 0.0001401400000000, 0.0000435800000000 ] - [ 0.0273762000000000, 0.0080294400000000, 0.0151653800000000 ] - [ -0.0000374300000000, -0.0000387900000000, -0.0001285300000000 ]- atom: 29 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0030232200000000, -0.0011412100000000, 0.0000033200000000 ] - [ 0.0001590600000000, -0.0004586500000000, 0.0000108700000000 ] - [ 0.0003382000000000, 0.0012521900000000, 0.0000024600000000 ] - [ 0.0034333800000000, 0.0028109500000000, -0.0000006200000000 ] - [ -0.0041707800000000, 0.0003825800000000, 0.0000219200000000 ] - [ -0.0041806700000000, -0.0001377900000000, -0.0000067700000000 ] - [ 0.0234330500000000, -0.0035061700000000, 0.0208455200000000 ] - [ 0.0005333400000000, -0.0002191000000000, 0.0003992400000000 ] - [ -0.0997732000000000, -0.0207927100000000, -0.0175482500000000 ] - [ -0.0004084600000000, 0.0002556100000000, 0.0001433600000000 ] - [ 0.0064517300000000, -0.0101563600000000, -0.0124901200000000 ] - [ -0.0000748100000000, -0.0002711300000000, -0.0001866400000000 ] - [ -0.0526784200000000, -0.0084804600000000, 0.0051609300000000 ] - [ -0.0002243200000000, -0.0001671000000000, -0.0001105100000000 ] - [ 0.0091127900000000, 0.0076543600000000, -0.0082864300000000 ] - [ 0.0002152200000000, 0.0000643300000000, -0.0001510400000000 ] - [ -0.0926630200000000, 0.0305544300000000, 0.0131896500000000 ] - [ 0.0000133700000000, 0.0004217300000000, -0.0001047100000000 ] - [ -0.0131018200000000, 0.0280208700000000, 0.0055041600000000 ] - [ 0.0001588100000000, 0.0000308300000000, 0.0001976700000000 ] - [ -0.0448999500000000, 0.0022944900000000, 0.0092309200000000 ] - [ -0.0001232500000000, 0.0000330000000000, -0.0005450900000000 ] - [ -0.0023099500000000, -0.0132391400000000, 0.0046265800000000 ] - [ 0.0000431400000000, -0.0000677000000000, 0.0001399300000000 ] - [ -0.0443704900000000, -0.0021527100000000, -0.0097085000000000 ] - [ -0.0002396100000000, -0.0001626100000000, 0.0000422600000000 ] - [ -0.0046177500000000, 0.0215577300000000, -0.0028575900000000 ] - [ -0.0000082700000000, -0.0001374600000000, 0.0001033600000000 ] - [ 0.3669682000000000, -0.0047965700000000, -0.0008922400000000 ] - [ 0.0001537700000000, -0.0000020700000000, 0.0000725200000000 ] - [ -0.0049077300000000, 0.0000013100000000, -0.0000757400000000 ] - [ -0.0000214100000000, 0.0000008700000000, -0.0000705900000000 ] - [ -0.0078812900000000, -0.0230491600000000, -0.0069673800000000 ] - [ 0.0000447600000000, 0.0000955100000000, 0.0000683800000000 ] - [ 0.0032606200000000, -0.0158873300000000, 0.0091658900000000 ] - [ -0.0001721800000000, -0.0000026000000000, -0.0000359800000000 ] - [ -0.0004896200000000, 0.0031030100000000, 0.0006346100000000 ] - [ -0.0002752400000000, 0.0006530300000000, 0.0000573800000000 ] - [ -0.0050907000000000, 0.0146365300000000, 0.0058372700000000 ] - [ -0.0000301800000000, 0.0000664100000000, -0.0000652700000000 ] - [ -0.0022421600000000, -0.0023162300000000, -0.0002144500000000 ] - [ -0.0000368600000000, -0.0007569100000000, -0.0000379300000000 ] - [ -0.0054471800000000, 0.0022544700000000, -0.0005138300000000 ] - [ -0.0007862800000000, 0.0000877200000000, -0.0000777100000000 ] - [ -0.0265425300000000, -0.0081446900000000, -0.0146792700000000 ] - [ 0.0004254800000000, -0.0001860800000000, 0.0001684300000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0021792900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024254500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021169000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008269700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000961600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0093943400000000 ] - [ 0.0028491100000000, -0.0025073900000000, 0.0032396500000000 ] - [ 0.0001660300000000, -0.0000419400000000, -0.0033775900000000 ] - [ 0.0081412400000000, 0.0003932200000000, 0.0409635100000000 ] - [ 0.0000823800000000, 0.0004249900000000, -0.0041759600000000 ] - [ 0.0007469100000000, 0.0037211000000000, 0.0032396500000000 ] - [ -0.0000466900000000, 0.0001647500000000, -0.0033775900000000 ] - [ -0.0037300800000000, -0.0072471300000000, 0.0409635100000000 ] - [ 0.0003268600000000, -0.0002838300000000, -0.0041759600000000 ] - [ -0.0035960200000000, -0.0012137000000000, 0.0032396500000000 ] - [ -0.0001193400000000, -0.0001228100000000, -0.0033775900000000 ] - [ -0.0044111600000000, 0.0068539100000000, 0.0409635100000000 ] - [ -0.0004092400000000, -0.0001411500000000, -0.0041759600000000 ] - [ 0.0016249200000000, -0.0002802800000000, -0.0098145100000000 ] - [ -0.0004687400000000, 0.0002228800000000, 0.0020879700000000 ] - [ -0.0200094500000000, 0.0014566000000000, 0.0001894100000000 ] - [ -0.0004433200000000, 0.0002614500000000, 0.0021426800000000 ] - [ -0.0005697300000000, 0.0015473600000000, -0.0098145100000000 ] - [ 0.0000413500000000, -0.0005173800000000, 0.0020879700000000 ] - [ -0.0010551900000000, -0.0012670800000000, -0.0098145100000000 ] - [ 0.0004273900000000, 0.0002945000000000, 0.0020879700000000 ] - [ 0.0087432700000000, -0.0180569900000000, 0.0001894100000000 ] - [ -0.0000047700000000, -0.0005146500000000, 0.0021426800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1116179500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023604400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014870100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013389700000000 ] - [ 0.0112661800000000, 0.0166003900000000, 0.0001894100000000 ] - [ 0.0004480800000000, 0.0002532000000000, 0.0021426800000000 ] - [ -0.0090384900000000, -0.0246429500000000, 0.0036406300000000 ] - [ -0.0002974000000000, 0.0006293800000000, 0.0031963900000000 ] - [ -0.0005733100000000, -0.0004926100000000, 0.0002429800000000 ] - [ 0.0004804600000000, 0.0001643500000000, 0.0023601900000000 ] - [ -0.0168221700000000, 0.0201490400000000, 0.0036406300000000 ] - [ 0.0006937500000000, -0.0000571400000000, 0.0031963900000000 ] - [ 0.0007132700000000, -0.0002501900000000, 0.0002429800000000 ] - [ -0.0003825600000000, 0.0003339200000000, 0.0023601900000000 ] - [ -0.0001399600000000, 0.0007428000000000, 0.0002429800000000 ] - [ -0.0000979000000000, -0.0004982700000000, 0.0023601900000000 ] - [ 0.0258606700000000, 0.0044939100000000, 0.0036406300000000 ] - [ -0.0003963600000000, -0.0005722400000000, 0.0031963900000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0021465300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024326800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020953900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008455200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005281300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0093460800000000 ] - [ -0.0026864700000000, 0.0025554400000000, -0.0032070100000000 ] - [ -0.0000566000000000, 0.0001375300000000, 0.0034360400000000 ] - [ -0.0083045600000000, -0.0004863900000000, -0.0412061400000000 ] - [ 0.0000445800000000, -0.0004865100000000, 0.0041446800000000 ] - [ -0.0008698400000000, -0.0036042800000000, -0.0032070100000000 ] - [ -0.0000908100000000, -0.0001177900000000, 0.0034360400000000 ] - [ 0.0037310600000000, 0.0074351500000000, -0.0412061400000000 ] - [ -0.0004436200000000, 0.0002046500000000, 0.0041446800000000 ] - [ 0.0035563200000000, 0.0010488300000000, -0.0032070100000000 ] - [ 0.0001474100000000, -0.0000197500000000, 0.0034360400000000 ] - [ 0.0045735000000000, -0.0069487700000000, -0.0412061400000000 ] - [ 0.0003990400000000, 0.0002818600000000, 0.0041446800000000 ] - [ -0.0013591500000000, 0.0001526800000000, 0.0100794100000000 ] - [ 0.0006988100000000, -0.0002911400000000, -0.0018397200000000 ] - [ 0.0198472200000000, -0.0013823100000000, -0.0004582100000000 ] - [ 0.0002237000000000, -0.0001953200000000, -0.0023982100000000 ] - [ 0.0005473500000000, -0.0012534000000000, 0.0100794100000000 ] - [ -0.0000972700000000, 0.0007507600000000, -0.0018397200000000 ] - [ 0.0008118000000000, 0.0011007200000000, 0.0100794100000000 ] - [ -0.0006015400000000, -0.0004596100000000, -0.0018397200000000 ] - [ -0.0087265000000000, 0.0178793500000000, -0.0004582100000000 ] - [ 0.0000573000000000, 0.0002913900000000, -0.0023982100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1127435600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022169600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013515900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014825900000000 ] - [ -0.0111207200000000, -0.0164970400000000, -0.0004582100000000 ] - [ -0.0002810000000000, -0.0000960700000000, -0.0023982100000000 ] - [ 0.0084934900000000, 0.0241779000000000, -0.0035296800000000 ] - [ -0.0001016300000000, -0.0008765500000000, -0.0031594800000000 ] - [ 0.0001829000000000, 0.0007063700000000, -0.0002640000000000 ] - [ -0.0008756500000000, 0.0000589600000000, -0.0024112200000000 ] - [ 0.0166919300000000, -0.0194445300000000, -0.0035296800000000 ] - [ -0.0007083000000000, 0.0005262900000000, -0.0031594800000000 ] - [ -0.0007031900000000, -0.0001947900000000, -0.0002640000000000 ] - [ 0.0003867600000000, -0.0007878200000000, -0.0024112200000000 ] - [ 0.0005202900000000, -0.0005115800000000, -0.0002640000000000 ] - [ 0.0004888900000000, 0.0007288500000000, -0.0024112200000000 ] - [ -0.0251854200000000, -0.0047333700000000, -0.0035296800000000 ] - [ 0.0008099300000000, 0.0003502600000000, -0.0031594800000000 ]- atom: 35 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0093448900000000, -0.0008414900000000, -0.0002326600000000 ] - [ -0.0007936200000000, -0.0000679700000000, 0.0007690900000000 ] - [ 0.0009840700000000, 0.0000673600000000, 0.0003985700000000 ] - [ 0.0044408200000000, -0.0025624200000000, 0.0004689900000000 ] - [ 0.0003397600000000, 0.0002832400000000, 0.0013411200000000 ] - [ 0.0041211100000000, 0.0014396100000000, 0.0003700700000000 ] - [ -0.0034785000000000, -0.0026556000000000, -0.0030668800000000 ] - [ -0.0007302500000000, -0.0003092500000000, 0.0020156000000000 ] - [ -0.0040783700000000, -0.0086617400000000, 0.0010386200000000 ] - [ 0.0000663000000000, -0.0006656500000000, 0.0006740200000000 ] - [ -0.0077408500000000, 0.0053790100000000, 0.0089833100000000 ] - [ -0.0010205700000000, 0.0001354900000000, -0.0012703300000000 ] - [ 0.1004831800000000, 0.0189779800000000, -0.1094351000000000 ] - [ 0.0009645800000000, 0.0002416200000000, 0.0008527100000000 ] - [ -0.0044454200000000, 0.0009243000000000, -0.0034460700000000 ] - [ -0.0001111200000000, 0.0010062600000000, 0.0032816800000000 ] - [ 0.0082875100000000, 0.0032739600000000, -0.0040857000000000 ] - [ 0.0003344600000000, 0.0006604400000000, 0.0003877800000000 ] - [ 0.0268031200000000, -0.0075981200000000, -0.0316448700000000 ] - [ -0.0001300200000000, 0.0000141500000000, 0.0001308700000000 ] - [ 0.0016856400000000, 0.0022018900000000, -0.0001629400000000 ] - [ 0.0004629200000000, 0.0001587400000000, -0.0005863500000000 ] - [ 0.0026499100000000, 0.0075388100000000, 0.0043544700000000 ] - [ -0.0000385500000000, 0.0003498100000000, -0.0008494200000000 ] - [ 0.0026614600000000, -0.0063491500000000, 0.0058699600000000 ] - [ -0.0002933800000000, -0.0003089400000000, -0.0005473600000000 ] - [ 0.0004916600000000, -0.0026886100000000, -0.0008918100000000 ] - [ 0.0001755600000000, -0.0004058400000000, 0.0001790400000000 ] - [ -0.0034305800000000, 0.0093981700000000, -0.0086770400000000 ] - [ -0.0000237300000000, -0.0001943700000000, -0.0000249600000000 ] - [ 0.0056977400000000, -0.0001252900000000, -0.0004103400000000 ] - [ 0.0009855100000000, 0.0000141800000000, -0.0003599200000000 ] - [ -0.0051590300000000, 0.0014978400000000, 0.0100841500000000 ] - [ -0.0007353000000000, -0.0003192800000000, -0.0012956200000000 ] - [ -0.1281333500000000, -0.0202353500000000, 0.1327689000000000 ] - [ -0.0004878600000000, -0.0002283200000000, -0.0004390500000000 ] - [ 0.0001923800000000, -0.0002336300000000, -0.0052337300000000 ] - [ 0.0026774200000000, -0.0004545200000000, 0.0025542300000000 ] - [ -0.0002438600000000, -0.0004660700000000, 0.0016117700000000 ] - [ -0.0000346100000000, -0.0000114100000000, -0.0004989400000000 ] - [ 0.0009947000000000, -0.0002109600000000, 0.0007349900000000 ] - [ 0.0007896900000000, 0.0015264500000000, -0.0035172000000000 ] - [ 0.0005018800000000, 0.0003540800000000, 0.0004763900000000 ] - [ 0.0016601600000000, -0.0016540000000000, -0.0023581400000000 ] - [ 0.0018112800000000, 0.0016612200000000, 0.0002527800000000 ] - [ 0.0001910400000000, 0.0001433500000000, -0.0005646800000000 ]- atom: 35 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0091170800000000, 0.0008338300000000, 0.0002560200000000 ] - [ 0.0007870300000000, 0.0000702100000000, -0.0007621200000000 ] - [ -0.0009740300000000, -0.0000758700000000, -0.0004138900000000 ] - [ -0.0044616400000000, 0.0024972000000000, -0.0004198800000000 ] - [ -0.0003334000000000, -0.0002745200000000, -0.0013817600000000 ] - [ -0.0041467300000000, -0.0014126100000000, -0.0003463600000000 ] - [ 0.0035963600000000, 0.0027484900000000, 0.0031347500000000 ] - [ 0.0008490300000000, 0.0003967600000000, -0.0019883400000000 ] - [ 0.0043073400000000, 0.0086005400000000, -0.0010466500000000 ] - [ 0.0000716500000000, 0.0006133900000000, -0.0007302600000000 ] - [ 0.0076216500000000, -0.0053451100000000, -0.0089667800000000 ] - [ 0.0008846000000000, -0.0000751900000000, 0.0013001200000000 ] - [ -0.1008722200000000, -0.0185941800000000, 0.1066226500000000 ] - [ -0.0010763800000000, -0.0003351700000000, -0.0009148500000000 ] - [ 0.0043324600000000, -0.0011241900000000, 0.0035110700000000 ] - [ 0.0001320200000000, -0.0011486300000000, -0.0032558800000000 ] - [ -0.0083891200000000, -0.0030832100000000, 0.0040502200000000 ] - [ -0.0003619800000000, -0.0005179400000000, -0.0004449100000000 ] - [ -0.0261653400000000, 0.0074442600000000, 0.0314270100000000 ] - [ 0.0003559600000000, -0.0000794000000000, 0.0001308000000000 ] - [ -0.0019321900000000, -0.0021288300000000, -0.0000899300000000 ] - [ -0.0006982800000000, -0.0000912300000000, 0.0003424600000000 ] - [ -0.0026999400000000, -0.0073633500000000, -0.0041412000000000 ] - [ -0.0000173200000000, -0.0001228900000000, 0.0011114000000000 ] - [ -0.0028458900000000, 0.0062412500000000, -0.0056711800000000 ] - [ 0.0001254900000000, 0.0001473700000000, 0.0008079400000000 ] - [ -0.0004075900000000, 0.0024213000000000, 0.0006330600000000 ] - [ -0.0001180400000000, 0.0001702200000000, -0.0004250600000000 ] - [ 0.0033132400000000, -0.0094504700000000, 0.0088546800000000 ] - [ 0.0000263100000000, 0.0001912800000000, 0.0001710800000000 ] - [ -0.0056512600000000, 0.0001271300000000, 0.0002495800000000 ] - [ -0.0009873000000000, -0.0000117900000000, 0.0002264500000000 ] - [ 0.0053539700000000, -0.0013265900000000, -0.0102472800000000 ] - [ 0.0009114000000000, 0.0004849500000000, 0.0010580700000000 ] - [ 0.1280039300000000, 0.0197674000000000, -0.1296474700000000 ] - [ 0.0000909200000000, -0.0000006400000000, 0.0004989700000000 ] - [ -0.0005930800000000, 0.0004586100000000, 0.0051604800000000 ] - [ -0.0030694300000000, 0.0006683200000000, -0.0025522300000000 ] - [ 0.0002499000000000, 0.0009048300000000, -0.0015822800000000 ] - [ 0.0000348800000000, 0.0004672700000000, 0.0005510100000000 ] - [ -0.0009649900000000, -0.0002256200000000, -0.0007651600000000 ] - [ -0.0007885000000000, -0.0020034200000000, 0.0034993000000000 ] - [ -0.0001006100000000, -0.0001311200000000, -0.0005227800000000 ] - [ -0.0012754200000000, 0.0019068200000000, 0.0023384700000000 ] - [ -0.0014365300000000, -0.0018701000000000, -0.0002341100000000 ] - [ 0.0002020100000000, -0.0003693500000000, 0.0006147900000000 ]- atom: 35 displacement: [ -0.0049999999932913, 0.0086602540417176, 0.0000000000000000 ] forces: - [ 0.0040215300000000, 0.0028077000000000, -0.0000192600000000 ] - [ 0.0003658300000000, 0.0002263600000000, -0.0002588200000000 ] - [ -0.0003181400000000, -0.0005200800000000, 0.0000032800000000 ] - [ -0.0031412400000000, 0.0051144000000000, -0.0020219300000000 ] - [ -0.0000132400000000, 0.0006238800000000, 0.0011126300000000 ] - [ -0.0014978300000000, 0.0032708200000000, -0.0001367300000000 ] - [ 0.0036765000000000, 0.0054163400000000, 0.0047154000000000 ] - [ 0.0001354900000000, 0.0009195900000000, -0.0005256500000000 ] - [ -0.0095121400000000, -0.0049348400000000, -0.0033285900000000 ] - [ -0.0002609500000000, -0.0004218700000000, -0.0002864700000000 ] - [ 0.0058434600000000, -0.0089045600000000, -0.0087854400000000 ] - [ 0.0005073900000000, -0.0006971100000000, 0.0017139900000000 ] - [ -0.0339285300000000, 0.0390571900000000, 0.0222653400000000 ] - [ -0.0003379600000000, 0.0006448800000000, -0.0000907000000000 ] - [ 0.0011678600000000, -0.0009496500000000, -0.0002611700000000 ] - [ 0.0002786300000000, 0.0002450100000000, 0.0004469200000000 ] - [ 0.0027005300000000, -0.0108689500000000, 0.0029824000000000 ] - [ 0.0001960200000000, -0.0005424200000000, -0.0000462500000000 ] - [ -0.0226574300000000, 0.0005065800000000, 0.0246468400000000 ] - [ 0.0002599100000000, -0.0000167900000000, -0.0001635400000000 ] - [ -0.0000648600000000, -0.0016197800000000, -0.0009726300000000 ] - [ 0.0001928000000000, 0.0001210700000000, 0.0002031700000000 ] - [ 0.0041278100000000, 0.0052613200000000, 0.0032703700000000 ] - [ -0.0001542600000000, 0.0002552500000000, 0.0000024400000000 ] - [ -0.0065234000000000, 0.0051826600000000, -0.0067706800000000 ] - [ 0.0000308700000000, -0.0001231500000000, 0.0003499200000000 ] - [ -0.0011715600000000, 0.0049887200000000, -0.0009970700000000 ] - [ -0.0005224700000000, 0.0008519500000000, -0.0004113200000000 ] - [ 0.0154696700000000, 0.0147616400000000, -0.0167223400000000 ] - [ -0.0000827400000000, -0.0000139800000000, 0.0007798600000000 ] - [ -0.0046893100000000, -0.0001127800000000, 0.0006330600000000 ] - [ -0.0004727900000000, -0.0002242600000000, -0.0004502800000000 ] - [ 0.0029797200000000, -0.0065060000000000, -0.0006494600000000 ] - [ 0.0001257800000000, -0.0006557800000000, -0.0000822600000000 ] - [ 0.0467269000000000, -0.0610027700000000, -0.0217906600000000 ] - [ -0.0001523600000000, -0.0003636000000000, 0.0000923300000000 ] - [ -0.0004828900000000, 0.0010805200000000, 0.0036387800000000 ] - [ -0.0025183100000000, -0.0003151800000000, -0.0024992900000000 ] - [ -0.0019383400000000, 0.0040563300000000, 0.0003621400000000 ] - [ -0.0000808500000000, 0.0005288600000000, 0.0000599200000000 ] - [ -0.0006844400000000, 0.0000695100000000, 0.0001697600000000 ] - [ 0.0015331200000000, -0.0000196300000000, -0.0009374700000000 ] - [ 0.0002583400000000, -0.0008627100000000, -0.0013344500000000 ] - [ -0.0020798200000000, 0.0029050300000000, 0.0011467900000000 ] - [ 0.0023754200000000, 0.0008663500000000, 0.0008488700000000 ] - [ 0.0003122600000000, -0.0000860500000000, 0.0000982400000000 ]- atom: 35 displacement: [ 0.0049999999932913, -0.0086602540417176, 0.0000000000000000 ] forces: - [ -0.0040608300000000, -0.0028122100000000, 0.0000746600000000 ] - [ -0.0003695600000000, -0.0002221000000000, 0.0002526000000000 ] - [ 0.0003261300000000, 0.0005057800000000, -0.0000306700000000 ] - [ 0.0033342600000000, -0.0057307300000000, 0.0023457400000000 ] - [ 0.0000210900000000, -0.0006122900000000, -0.0011621500000000 ] - [ 0.0015436900000000, -0.0031721700000000, 0.0002394800000000 ] - [ -0.0035445900000000, -0.0052841800000000, -0.0046414000000000 ] - [ -0.0000160500000000, -0.0008235800000000, 0.0005351700000000 ] - [ 0.0097271400000000, 0.0048819000000000, 0.0033078000000000 ] - [ 0.0004002200000000, 0.0003661000000000, 0.0002130500000000 ] - [ -0.0059599900000000, 0.0089612300000000, 0.0088039000000000 ] - [ -0.0006388800000000, 0.0007496100000000, -0.0016836500000000 ] - [ 0.0329967300000000, -0.0391852400000000, -0.0208383000000000 ] - [ 0.0002268700000000, -0.0007322200000000, 0.0000169200000000 ] - [ -0.0012689400000000, 0.0007198600000000, 0.0003144700000000 ] - [ -0.0002575000000000, -0.0003905000000000, -0.0004270100000000 ] - [ -0.0028168600000000, 0.0110436600000000, -0.0029377400000000 ] - [ -0.0002228600000000, 0.0006838100000000, -0.0000257600000000 ] - [ 0.0231059100000000, -0.0004540100000000, -0.0245387500000000 ] - [ -0.0000356500000000, -0.0000477700000000, 0.0004289600000000 ] - [ -0.0001840300000000, 0.0016856700000000, 0.0007159700000000 ] - [ -0.0004278700000000, -0.0000559400000000, -0.0004360300000000 ] - [ -0.0042027700000000, -0.0050090200000000, -0.0030521000000000 ] - [ 0.0000984800000000, -0.0000264900000000, 0.0002642200000000 ] - [ 0.0062750700000000, -0.0052893200000000, 0.0069142500000000 ] - [ -0.0001968600000000, -0.0000375300000000, -0.0000815900000000 ] - [ 0.0012446400000000, -0.0052314400000000, 0.0007420300000000 ] - [ 0.0005822900000000, -0.0010829300000000, 0.0001723500000000 ] - [ -0.0153299500000000, -0.0147572100000000, 0.0167897000000000 ] - [ 0.0000840800000000, 0.0000101900000000, -0.0006237200000000 ] - [ 0.0047195300000000, 0.0001079800000000, -0.0007817000000000 ] - [ 0.0004682000000000, 0.0002236500000000, 0.0003206200000000 ] - [ -0.0028151500000000, 0.0067000200000000, 0.0005059500000000 ] - [ 0.0000490700000000, 0.0008227300000000, -0.0001531300000000 ] - [ -0.0467123800000000, 0.0611383600000000, 0.0200751000000000 ] - [ -0.0002448700000000, 0.0001328900000000, -0.0000243600000000 ] - [ 0.0000779400000000, -0.0008582400000000, -0.0036767100000000 ] - [ 0.0021382700000000, 0.0005514500000000, 0.0024738100000000 ] - [ 0.0019576400000000, -0.0035990000000000, -0.0003644800000000 ] - [ 0.0000808000000000, -0.0000703800000000, 0.0000019400000000 ] - [ 0.0007139200000000, -0.0004994700000000, -0.0001927000000000 ] - [ -0.0015459700000000, -0.0004374000000000, 0.0009102100000000 ] - [ 0.0001398600000000, 0.0010807000000000, 0.0012885000000000 ] - [ 0.0024722600000000, -0.0027060300000000, -0.0011530700000000 ] - [ -0.0020139900000000, -0.0010984400000000, -0.0008436900000000 ] - [ 0.0000814300000000, -0.0001397600000000, -0.0000386700000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0058541600000000, 0.0007585600000000, 0.0092798500000000 ] - [ -0.0003210000000000, 0.0003292100000000, -0.0059899800000000 ] - [ 0.0008869300000000, -0.0017570300000000, -0.0062044000000000 ] - [ -0.0008358500000000, 0.0025874600000000, 0.0069481700000000 ] - [ 0.0007973800000000, 0.0017771600000000, -0.0064450700000000 ] - [ -0.0012259900000000, -0.0032100700000000, 0.0041932800000000 ] - [ 0.0001269200000000, 0.0030317300000000, -0.0005101100000000 ] - [ 0.0005174500000000, -0.0003355900000000, -0.0048230400000000 ] - [ 0.0106370300000000, -0.0013382500000000, 0.0100582500000000 ] - [ -0.0007338300000000, 0.0006364000000000, -0.0058476900000000 ] - [ 0.0022190400000000, -0.0041735900000000, -0.0068205700000000 ] - [ 0.0001936000000000, 0.0004903100000000, -0.0047826900000000 ] - [ -0.1053352500000000, -0.0341482700000000, 0.2859971100000000 ] - [ -0.0011425700000000, -0.0008108900000000, -0.0081244800000000 ] - [ -0.0167927000000000, -0.0137536900000000, 0.0008693900000000 ] - [ 0.0017766700000000, 0.0011964000000000, -0.0062981800000000 ] - [ -0.0051559500000000, 0.0041862900000000, 0.0098797100000000 ] - [ 0.0000319100000000, -0.0006171700000000, -0.0058522200000000 ] - [ -0.0136161300000000, 0.0020115000000000, 0.0086580500000000 ] - [ -0.0002256000000000, 0.0003069900000000, 0.0034162200000000 ] - [ -0.0018497000000000, -0.0000744500000000, -0.0004211500000000 ] - [ -0.0003636900000000, 0.0002720400000000, 0.0027644700000000 ] - [ 0.0010339600000000, 0.0034763200000000, -0.0043659300000000 ] - [ -0.0000867100000000, -0.0012123300000000, 0.0036844200000000 ] - [ 0.0018019900000000, -0.0032258700000000, -0.0026524500000000 ] - [ 0.0005411300000000, 0.0005321900000000, 0.0031749300000000 ] - [ 0.0002707500000000, 0.0005852400000000, -0.0002141000000000 ] - [ -0.0003821900000000, -0.0005822100000000, 0.0028358600000000 ] - [ -0.0090931100000000, -0.0118692200000000, 0.0036650500000000 ] - [ 0.0000619400000000, 0.0001362000000000, 0.0032520600000000 ] - [ 0.0004469400000000, 0.0004892800000000, 0.0001878100000000 ] - [ 0.0000594800000000, 0.0000558300000000, 0.0023135900000000 ] - [ 0.0008425900000000, 0.0040895600000000, 0.0229502200000000 ] - [ 0.0006521600000000, 0.0002395700000000, 0.0066030400000000 ] - [ 0.1264323000000000, 0.0498036000000000, -0.3422550700000000 ] - [ -0.0006652700000000, -0.0003177300000000, 0.0063102500000000 ] - [ -0.0011257500000000, 0.0004416500000000, 0.0039498700000000 ] - [ 0.0042516700000000, -0.0013832600000000, 0.0039727900000000 ] - [ 0.0008423100000000, -0.0005409900000000, -0.0078655800000000 ] - [ 0.0000672000000000, 0.0008703800000000, 0.0044485900000000 ] - [ 0.0036378500000000, 0.0036413300000000, 0.0039310600000000 ] - [ -0.0024948000000000, -0.0017516700000000, 0.0039813000000000 ] - [ 0.0006915100000000, -0.0011047800000000, 0.0021450300000000 ] - [ -0.0021599200000000, 0.0000975200000000, 0.0034216500000000 ] - [ -0.0017625700000000, 0.0005979100000000, -0.0078663500000000 ] - [ 0.0006937300000000, -0.0004335700000000, 0.0044470600000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0058892700000000, -0.0007687100000000, -0.0092103500000000 ] - [ 0.0003290600000000, -0.0003316600000000, 0.0060031200000000 ] - [ -0.0008996000000000, 0.0017729300000000, 0.0062052200000000 ] - [ 0.0008695100000000, -0.0027157200000000, -0.0069033600000000 ] - [ -0.0008085300000000, -0.0017961400000000, 0.0064174600000000 ] - [ 0.0013137600000000, 0.0034364000000000, -0.0040017600000000 ] - [ -0.0000102700000000, -0.0029758300000000, 0.0004983700000000 ] - [ -0.0004058600000000, 0.0004270400000000, 0.0048751500000000 ] - [ -0.0105001600000000, 0.0012855100000000, -0.0101086900000000 ] - [ 0.0008672000000000, -0.0006869600000000, 0.0057990300000000 ] - [ -0.0023288800000000, 0.0042147200000000, 0.0068357300000000 ] - [ -0.0003258700000000, -0.0004414100000000, 0.0048371600000000 ] - [ 0.1140885600000000, 0.0371527900000000, -0.3026016400000000 ] - [ 0.0010171600000000, 0.0007164200000000, 0.0080723900000000 ] - [ 0.0169822000000000, 0.0137303500000000, -0.0009399000000000 ] - [ -0.0017441400000000, -0.0013397200000000, 0.0063340200000000 ] - [ 0.0051418800000000, -0.0040041100000000, -0.0099429400000000 ] - [ -0.0000560700000000, 0.0007589200000000, 0.0058028800000000 ] - [ 0.0139334400000000, -0.0020386900000000, -0.0083648500000000 ] - [ 0.0004590100000000, -0.0003738600000000, -0.0031674500000000 ] - [ 0.0016158900000000, 0.0001446600000000, 0.0001890700000000 ] - [ 0.0001386000000000, -0.0002063800000000, -0.0030156600000000 ] - [ -0.0010725600000000, -0.0032239100000000, 0.0046907400000000 ] - [ 0.0000304200000000, 0.0014409100000000, -0.0034298400000000 ] - [ -0.0019505000000000, 0.0030474900000000, 0.0029600800000000 ] - [ -0.0007119800000000, -0.0006949000000000, -0.0029245400000000 ] - [ -0.0002182900000000, -0.0008307900000000, -0.0000218900000000 ] - [ 0.0004328500000000, 0.0003550200000000, -0.0030873000000000 ] - [ 0.0092345200000000, 0.0120073400000000, -0.0035049600000000 ] - [ -0.0000581900000000, -0.0001366100000000, -0.0031050500000000 ] - [ -0.0004745900000000, -0.0004829000000000, -0.0003188500000000 ] - [ -0.0000612500000000, -0.0000509700000000, -0.0024574200000000 ] - [ -0.0006664200000000, -0.0039903100000000, -0.0238610700000000 ] - [ -0.0004814100000000, -0.0000772600000000, -0.0068212900000000 ] - [ -0.1361573400000000, -0.0533995800000000, 0.3591216500000000 ] - [ 0.0002721800000000, 0.0000888700000000, -0.0062613500000000 ] - [ 0.0007367600000000, -0.0002153000000000, -0.0039602900000000 ] - [ -0.0046128700000000, 0.0016015100000000, -0.0040209200000000 ] - [ -0.0008503500000000, 0.0009981600000000, 0.0079087900000000 ] - [ -0.0000697100000000, -0.0004117600000000, -0.0043984200000000 ] - [ -0.0036776200000000, -0.0041371400000000, -0.0039794700000000 ] - [ 0.0024780500000000, 0.0012723500000000, -0.0040123300000000 ] - [ -0.0003073700000000, 0.0013471300000000, -0.0021697000000000 ] - [ 0.0025373100000000, 0.0001533900000000, -0.0034678900000000 ] - [ 0.0021581900000000, -0.0008266000000000, 0.0079081400000000 ] - [ -0.0002974300000000, 0.0002053000000000, -0.0043997900000000 ]