# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/606f58a5-232d-4af6-95b4-9e14429eef3d/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 Ba3(Si2P3)2 / P2_1/m (11) / materials id 27887](https://mdr.nims.go.jp/datasets/e33cde48-4461-4d2a-b47f-ae834ae88847) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.518074260000000, 0.000000000000000, -0.000259830000000 ] # a - [ 0.000000000000000, 7.240737280000000, 0.000000000000000 ] # b - [ -1.879279420000000, 0.000000000000000, 11.344949760000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.023167180000000, 0.577172910000000, 0.591740060000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.976832820000000, 0.077172910000000, 0.408259940000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.976832820000000, 0.422827090000000, 0.408259940000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.023167180000000, 0.922827090000000, 0.591740060000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.673441690000000, 0.250000000000000, 0.203226200000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.821940300000000, 0.750000000000000, 0.796398960000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.326558310000000, 0.750000000000000, 0.796773800000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.178059700000000, 0.250000000000000, 0.203601040000000 ] mass: 28.085500 - symbol: P # 9 coordinates: [ 0.791240770000000, 0.002872580000000, 0.681981360000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.208759230000000, 0.502872580000000, 0.318018640000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.604253480000000, 0.750000000000000, 0.914105090000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.395746520000000, 0.250000000000000, 0.085894910000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.102628450000000, 0.750000000000000, 0.912694630000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.897371550000000, 0.250000000000000, 0.087305370000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.299957940000000, 0.496989500000000, 0.682256310000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.700042060000000, 0.996989500000000, 0.317743690000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.700042060000000, 0.503010500000000, 0.317743690000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.299957940000000, 0.003010500000000, 0.682256310000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.791240770000000, 0.497127420000000, 0.681981360000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.208759230000000, 0.997127420000000, 0.318018640000000 ] mass: 30.973762 - symbol: Ba # 21 coordinates: [ 0.497794930000000, 0.250000000000000, 0.490761340000000 ] mass: 137.327000 - symbol: Ba # 22 coordinates: [ 0.502205070000000, 0.750000000000000, 0.509238660000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.087738330000000, 0.250000000000000, 0.852761130000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.912261670000000, 0.750000000000000, 0.147238870000000 ] mass: 137.327000 - symbol: Ba # 25 coordinates: [ 0.592185310000000, 0.250000000000000, 0.864080330000000 ] mass: 137.327000 - symbol: Ba # 26 coordinates: [ 0.407814690000000, 0.750000000000000, 0.135919670000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.133013547139354, 0.000000000000000, 0.022033559161410 ] # a* - [ 0.000000000000000, 0.138107482888814, 0.000000000000000 ] # b* - [ 0.000003046369590, 0.000000000000000, 0.088145452041180 ] # c*unit_cell: lattice: - [ 7.518074260000000, 0.000000000000000, -0.000259830000000 ] # a - [ 0.000000000000000, 7.240737280000000, 0.000000000000000 ] # b - [ -1.879279420000000, 0.000000000000000, 11.344949760000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.023167180000000, 0.577172910000000, 0.591740060000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.976832820000000, 0.077172910000000, 0.408259940000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.976832820000000, 0.422827090000000, 0.408259940000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.023167180000000, 0.922827090000000, 0.591740060000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.673441690000000, 0.250000000000000, 0.203226200000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.821940300000000, 0.750000000000000, 0.796398960000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.326558310000000, 0.750000000000000, 0.796773800000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.178059700000000, 0.250000000000000, 0.203601040000000 ] mass: 28.085500 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.791240770000000, 0.002872580000000, 0.681981360000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.208759230000000, 0.502872580000000, 0.318018640000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.604253480000000, 0.750000000000000, 0.914105090000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.395746520000000, 0.250000000000000, 0.085894910000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.102628450000000, 0.750000000000000, 0.912694630000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.897371550000000, 0.250000000000000, 0.087305370000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.299957940000000, 0.496989500000000, 0.682256310000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.700042060000000, 0.996989500000000, 0.317743690000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.700042060000000, 0.503010500000000, 0.317743690000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.299957940000000, 0.003010500000000, 0.682256310000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.791240770000000, 0.497127420000000, 0.681981360000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.208759230000000, 0.997127420000000, 0.318018640000000 ] mass: 30.973762 reduced_to: 20 - symbol: Ba # 21 coordinates: [ 0.497794930000000, 0.250000000000000, 0.490761340000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.502205070000000, 0.750000000000000, 0.509238660000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.087738330000000, 0.250000000000000, 0.852761130000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.912261670000000, 0.750000000000000, 0.147238870000000 ] mass: 137.327000 reduced_to: 24 - symbol: Ba # 25 coordinates: [ 0.592185310000000, 0.250000000000000, 0.864080330000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.407814690000000, 0.750000000000000, 0.135919670000000 ] mass: 137.327000 reduced_to: 26supercell: lattice: - [ 15.036148519999999, 0.000000000000000, -0.000519660000000 ] # a - [ 0.000000000000000, 14.481474560000001, 0.000000000000000 ] # b - [ -1.879279420000000, 0.000000000000000, 11.344949760000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.011583590000000, 0.288586455000000, 0.591740060000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.511583590000000, 0.288586455000000, 0.591740060000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.011583590000000, 0.788586455000000, 0.591740060000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.511583590000000, 0.788586455000000, 0.591740060000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.488416410000000, 0.038586455000000, 0.408259940000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.988416410000000, 0.038586455000000, 0.408259940000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.488416410000000, 0.538586455000000, 0.408259940000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.988416410000000, 0.538586455000000, 0.408259940000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.488416410000000, 0.211413545000000, 0.408259940000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.988416410000000, 0.211413545000000, 0.408259940000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.488416410000000, 0.711413545000000, 0.408259940000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.988416410000000, 0.711413545000000, 0.408259940000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.011583590000000, 0.461413545000000, 0.591740060000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.511583590000000, 0.461413545000000, 0.591740060000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.011583590000000, 0.961413545000000, 0.591740060000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.511583590000000, 0.961413545000000, 0.591740060000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.336720845000000, 0.125000000000000, 0.203226200000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.836720845000000, 0.125000000000000, 0.203226200000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.336720845000000, 0.625000000000000, 0.203226200000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.836720845000000, 0.625000000000000, 0.203226200000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.410970150000000, 0.375000000000000, 0.796398960000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.910970150000000, 0.375000000000000, 0.796398960000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.410970150000000, 0.875000000000000, 0.796398960000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.910970150000000, 0.875000000000000, 0.796398960000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.163279155000000, 0.375000000000000, 0.796773800000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.663279155000000, 0.375000000000000, 0.796773800000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.163279155000000, 0.875000000000000, 0.796773800000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.663279155000000, 0.875000000000000, 0.796773800000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.089029850000000, 0.125000000000000, 0.203601040000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.589029850000000, 0.125000000000000, 0.203601040000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.089029850000000, 0.625000000000000, 0.203601040000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.589029850000000, 0.625000000000000, 0.203601040000000 ] mass: 28.085500 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.395620385000000, 0.001436290000000, 0.681981360000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.895620385000000, 0.001436290000000, 0.681981360000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.395620385000000, 0.501436290000000, 0.681981360000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.895620385000000, 0.501436290000000, 0.681981360000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.104379615000000, 0.251436290000000, 0.318018640000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.604379615000000, 0.251436290000000, 0.318018640000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.104379615000000, 0.751436290000000, 0.318018640000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.604379615000000, 0.751436290000000, 0.318018640000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.302126740000000, 0.375000000000000, 0.914105090000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.802126740000000, 0.375000000000000, 0.914105090000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.302126740000000, 0.875000000000000, 0.914105090000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.802126740000000, 0.875000000000000, 0.914105090000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.197873260000000, 0.125000000000000, 0.085894910000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.697873260000000, 0.125000000000000, 0.085894910000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 47 coordinates: [ 0.197873260000000, 0.625000000000000, 0.085894910000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 48 coordinates: [ 0.697873260000000, 0.625000000000000, 0.085894910000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 49 coordinates: [ 0.051314225000000, 0.375000000000000, 0.912694630000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.551314225000000, 0.375000000000000, 0.912694630000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.051314225000000, 0.875000000000000, 0.912694630000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.551314225000000, 0.875000000000000, 0.912694630000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.448685775000000, 0.125000000000000, 0.087305370000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.948685775000000, 0.125000000000000, 0.087305370000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 55 coordinates: [ 0.448685775000000, 0.625000000000000, 0.087305370000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 56 coordinates: [ 0.948685775000000, 0.625000000000000, 0.087305370000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 57 coordinates: [ 0.149978970000000, 0.248494750000000, 0.682256310000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.649978970000000, 0.248494750000000, 0.682256310000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.149978970000000, 0.748494750000000, 0.682256310000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 60 coordinates: [ 0.649978970000000, 0.748494750000000, 0.682256310000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.350021030000000, 0.498494750000000, 0.317743690000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.850021030000000, 0.498494750000000, 0.317743690000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.350021030000000, 0.998494750000000, 0.317743690000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.850021030000000, 0.998494750000000, 0.317743690000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.350021030000000, 0.251505250000000, 0.317743690000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.850021030000000, 0.251505250000000, 0.317743690000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.350021030000000, 0.751505250000000, 0.317743690000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.850021030000000, 0.751505250000000, 0.317743690000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.149978970000000, 0.001505250000000, 0.682256310000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.649978970000000, 0.001505250000000, 0.682256310000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 71 coordinates: [ 0.149978970000000, 0.501505250000000, 0.682256310000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 72 coordinates: [ 0.649978970000000, 0.501505250000000, 0.682256310000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 73 coordinates: [ 0.395620385000000, 0.248563710000000, 0.681981360000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.895620385000000, 0.248563710000000, 0.681981360000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.395620385000000, 0.748563710000000, 0.681981360000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.895620385000000, 0.748563710000000, 0.681981360000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.104379615000000, 0.498563710000000, 0.318018640000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 78 coordinates: [ 0.604379615000000, 0.498563710000000, 0.318018640000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 79 coordinates: [ 0.104379615000000, 0.998563710000000, 0.318018640000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 80 coordinates: [ 0.604379615000000, 0.998563710000000, 0.318018640000000 ] mass: 30.973762 reduced_to: 77 - symbol: Ba # 81 coordinates: [ 0.248897465000000, 0.125000000000000, 0.490761340000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.748897465000000, 0.125000000000000, 0.490761340000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.248897465000000, 0.625000000000000, 0.490761340000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.748897465000000, 0.625000000000000, 0.490761340000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.251102535000000, 0.375000000000000, 0.509238660000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.751102535000000, 0.375000000000000, 0.509238660000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.251102535000000, 0.875000000000000, 0.509238660000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.751102535000000, 0.875000000000000, 0.509238660000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.043869165000000, 0.125000000000000, 0.852761130000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.543869165000000, 0.125000000000000, 0.852761130000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.043869165000000, 0.625000000000000, 0.852761130000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.543869165000000, 0.625000000000000, 0.852761130000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.456130835000000, 0.375000000000000, 0.147238870000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 94 coordinates: [ 0.956130835000000, 0.375000000000000, 0.147238870000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 95 coordinates: [ 0.456130835000000, 0.875000000000000, 0.147238870000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 96 coordinates: [ 0.956130835000000, 0.875000000000000, 0.147238870000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 97 coordinates: [ 0.296092655000000, 0.125000000000000, 0.864080330000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.796092655000000, 0.125000000000000, 0.864080330000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.296092655000000, 0.625000000000000, 0.864080330000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.796092655000000, 0.625000000000000, 0.864080330000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.203907345000000, 0.375000000000000, 0.135919670000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 102 coordinates: [ 0.703907345000000, 0.375000000000000, 0.135919670000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 103 coordinates: [ 0.203907345000000, 0.875000000000000, 0.135919670000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 104 coordinates: [ 0.703907345000000, 0.875000000000000, 0.135919670000000 ] mass: 137.327000 reduced_to: 101born_effective_charge:- # 1 (Si) - [ 1.732132460000000, 0.004762570000000, 0.012368770000000 ] - [ 0.010445470000000, 0.448127820000000, 0.373801140000000 ] - [ -0.001545580000000, -0.349193260000000, 0.881472730000000 ]- # 2 (Si) - [ 1.732132460000000, -0.004762570000000, 0.012368770000000 ] - [ -0.010445470000000, 0.448127820000000, -0.373801140000000 ] - [ -0.001545580000000, 0.349193260000000, 0.881472730000000 ]- # 3 (Si) - [ 1.732132460000000, 0.004762570000000, 0.012368770000000 ] - [ 0.010445470000000, 0.448127820000000, 0.373801140000000 ] - [ -0.001545580000000, -0.349193260000000, 0.881472730000000 ]- # 4 (Si) - [ 1.732132460000000, -0.004762570000000, 0.012368770000000 ] - [ -0.010445470000000, 0.448127820000000, -0.373801140000000 ] - [ -0.001545580000000, 0.349193260000000, 0.881472730000000 ]- # 5 (Si) - [ 2.516030780000000, 0.000000000000000, 0.734660940000000 ] - [ 0.000000000000000, 2.054611090000000, 0.000000000000000 ] - [ 0.138795440000000, 0.000000000000000, 1.826051650000000 ]- # 6 (Si) - [ 2.855098900000000, 0.000000000000000, -0.713418780000000 ] - [ 0.000000000000000, 2.128716110000000, 0.000000000000000 ] - [ -0.128106350000000, 0.000000000000000, 1.906990580000000 ]- # 7 (Si) - [ 2.516030780000000, 0.000000000000000, 0.734660940000000 ] - [ 0.000000000000000, 2.054611090000000, 0.000000000000000 ] - [ 0.138795440000000, 0.000000000000000, 1.826051650000000 ]- # 8 (Si) - [ 2.855098900000000, 0.000000000000000, -0.713418780000000 ] - [ 0.000000000000000, 2.128716110000000, 0.000000000000000 ] - [ -0.128106350000000, 0.000000000000000, 1.906990580000000 ]- # 9 (P) - [ -2.773769920000000, 0.491774080000000, 0.513972260000000 ] - [ 0.312302350000000, -2.705659320000000, 0.413122070000000 ] - [ 0.090890410000000, -0.002242860000000, -2.440714150000000 ]- # 10 (P) - [ -2.773769920000000, -0.491774080000000, 0.513972260000000 ] - [ -0.312302350000000, -2.705659320000000, -0.413122070000000 ] - [ 0.090890410000000, 0.002242860000000, -2.440714150000000 ]- # 11 (P) - [ -3.726322450000000, 0.000000000000000, 0.128724640000000 ] - [ 0.000000000000000, -1.859404730000000, 0.000000000000000 ] - [ 0.096392110000000, 0.000000000000000, -2.877572910000000 ]- # 12 (P) - [ -3.726322450000000, 0.000000000000000, 0.128724640000000 ] - [ 0.000000000000000, -1.859404730000000, 0.000000000000000 ] - [ 0.096392110000000, 0.000000000000000, -2.877572910000000 ]- # 13 (P) - [ -3.135689280000000, 0.000000000000000, -0.153558500000000 ] - [ 0.000000000000000, -1.782549940000000, 0.000000000000000 ] - [ -0.119186260000000, 0.000000000000000, -2.898914850000000 ]- # 14 (P) - [ -3.135689280000000, 0.000000000000000, -0.153558500000000 ] - [ 0.000000000000000, -1.782549940000000, 0.000000000000000 ] - [ -0.119186260000000, 0.000000000000000, -2.898914850000000 ]- # 15 (P) - [ -2.715962640000000, 0.474385510000000, -0.541608920000000 ] - [ 0.309677140000000, -2.708661260000000, -0.435499270000000 ] - [ -0.094315200000000, 0.004684990000000, -2.411156700000000 ]- # 16 (P) - [ -2.715962640000000, -0.474385510000000, -0.541608920000000 ] - [ -0.309677140000000, -2.708661260000000, 0.435499270000000 ] - [ -0.094315200000000, -0.004684990000000, -2.411156700000000 ]- # 17 (P) - [ -2.715962640000000, 0.474385510000000, -0.541608920000000 ] - [ 0.309677140000000, -2.708661260000000, -0.435499270000000 ] - [ -0.094315200000000, 0.004684990000000, -2.411156700000000 ]- # 18 (P) - [ -2.715962640000000, -0.474385510000000, -0.541608920000000 ] - [ -0.309677140000000, -2.708661260000000, 0.435499270000000 ] - [ -0.094315200000000, -0.004684990000000, -2.411156700000000 ]- # 19 (P) - [ -2.773769920000000, -0.491774080000000, 0.513972260000000 ] - [ -0.312302350000000, -2.705659320000000, -0.413122070000000 ] - [ 0.090890410000000, 0.002242860000000, -2.440714150000000 ]- # 20 (P) - [ -2.773769920000000, 0.491774080000000, 0.513972260000000 ] - [ 0.312302350000000, -2.705659320000000, 0.413122070000000 ] - [ 0.090890410000000, -0.002242860000000, -2.440714150000000 ]- # 21 (Ba) - [ 3.886253050000000, 0.000000000000000, 0.007860430000000 ] - [ 0.000000000000000, 3.149914170000000, 0.000000000000000 ] - [ -0.001765600000000, 0.000000000000000, 3.022119900000000 ]- # 22 (Ba) - [ 3.886253050000000, 0.000000000000000, 0.007860430000000 ] - [ 0.000000000000000, 3.149914170000000, 0.000000000000000 ] - [ -0.001765600000000, 0.000000000000000, 3.022119900000000 ]- # 23 (Ba) - [ 2.120343940000000, 0.000000000000000, -0.010577330000000 ] - [ 0.000000000000000, 3.194259140000000, 0.000000000000000 ] - [ -0.025964190000000, 0.000000000000000, 3.262640400000000 ]- # 24 (Ba) - [ 2.120343940000000, 0.000000000000000, -0.010577330000000 ] - [ 0.000000000000000, 3.194259140000000, 0.000000000000000 ] - [ -0.025964190000000, 0.000000000000000, 3.262640400000000 ]- # 25 (Ba) - [ 2.999485290000000, 0.000000000000000, 0.036844400000000 ] - [ 0.000000000000000, 3.046839680000000, 0.000000000000000 ] - [ 0.049775600000000, 0.000000000000000, 3.699481490000000 ]- # 26 (Ba) - [ 2.999485290000000, 0.000000000000000, 0.036844400000000 ] - [ 0.000000000000000, 3.046839680000000, 0.000000000000000 ] - [ 0.049775600000000, 0.000000000000000, 3.699481490000000 ]dielectric_constant: - [ 11.999974600000000, 0.000000000000000, 0.047947480000000 ] - [ 0.000000000000000, 11.410250230000001, 0.000000000000000 ] - [ 0.047907620000000, 0.000000000000000, 10.212072250000000 ]displacements:- atom: 1 displacement: [ 0.0099999999940278, 0.0000000000000000, -0.0000003456071207 ] forces: - [ -0.1495428500000000, -0.0511473800000000, -0.0126493700000000 ] - [ -0.0007389200000000, -0.0520117700000000, -0.0108117200000000 ] - [ -0.0014100200000000, -0.0520140100000000, -0.0108277800000000 ] - [ -0.0011539700000000, -0.0520330800000000, -0.0108278700000000 ] - [ 0.0012718100000000, -0.0520267400000000, 0.0109012200000000 ] - [ 0.0015454400000000, -0.0520006300000000, 0.0107917000000000 ] - [ 0.0012717300000000, -0.0520103000000000, 0.0108635800000000 ] - [ 0.0015453100000000, -0.0520229600000000, 0.0108537400000000 ] - [ 0.0011268900000000, 0.0520063800000000, 0.0108854000000000 ] - [ 0.0066653700000000, 0.0520661800000000, 0.0110664800000000 ] - [ 0.0012381500000000, 0.0520449400000000, 0.0108505800000000 ] - [ 0.0009910600000000, 0.0520199400000000, 0.0108296100000000 ] - [ 0.0050544700000000, 0.0519636200000000, -0.0108543200000000 ] - [ -0.0009351500000000, 0.0520305400000000, -0.0108444600000000 ] - [ -0.0024941400000000, 0.0520229000000000, -0.0108445700000000 ] - [ -0.0008161800000000, 0.0520100400000000, -0.0108522000000000 ] - [ 0.0036542500000000, 0.0000826400000000, 0.0151308700000000 ] - [ 0.0052251600000000, -0.0011299900000000, 0.0156263400000000 ] - [ 0.0039784500000000, 0.0001167700000000, 0.0153756600000000 ] - [ 0.0040954500000000, -0.0000458500000000, 0.0153918200000000 ] - [ 0.0060320200000000, 0.0000355800000000, -0.0164191700000000 ] - [ 0.0052154400000000, -0.0102369400000000, -0.0240567500000000 ] - [ 0.0050148400000000, -0.0001194200000000, -0.0160136200000000 ] - [ 0.0049661600000000, 0.0001550100000000, -0.0167889300000000 ] - [ -0.0040160400000000, 0.0102186500000000, -0.0074486400000000 ] - [ -0.0030528700000000, -0.0000331900000000, -0.0150897500000000 ] - [ -0.0042073900000000, -0.0001430800000000, -0.0147049500000000 ] - [ -0.0040402900000000, 0.0000943400000000, -0.0155140900000000 ] - [ -0.0042624600000000, 0.0010506300000000, 0.0157897400000000 ] - [ -0.0048104000000000, 0.0000185600000000, 0.0164676900000000 ] - [ -0.0049621400000000, 0.0000006700000000, 0.0161229900000000 ] - [ -0.0049644500000000, -0.0000664000000000, 0.0161426900000000 ] - [ 0.0478960300000000, -0.0674349200000000, 0.0213292400000000 ] - [ 0.0489320900000000, -0.0683991400000000, 0.0213901000000000 ] - [ 0.0479098800000000, -0.0677972100000000, 0.0211019600000000 ] - [ 0.0502679200000000, -0.0687008500000000, 0.0194429600000000 ] - [ -0.0471961000000000, -0.0692909200000000, -0.0246611300000000 ] - [ -0.0486128200000000, -0.0677219000000000, -0.0214547100000000 ] - [ -0.0481701600000000, -0.0676304300000000, -0.0211466300000000 ] - [ -0.0483146600000000, -0.0676454300000000, -0.0212698700000000 ] - [ -0.0049763100000000, -0.0010533400000000, -0.0640977900000000 ] - [ -0.0051806800000000, 0.0010755300000000, -0.0620208500000000 ] - [ -0.0034029500000000, 0.0001628100000000, -0.0632170000000000 ] - [ -0.0035008100000000, -0.0002047100000000, -0.0629252900000000 ] - [ 0.0045872900000000, -0.0005263900000000, 0.0621763300000000 ] - [ 0.0035702700000000, 0.0005855600000000, 0.0641404400000000 ] - [ 0.0035763700000000, 0.0000190300000000, 0.0631472400000000 ] - [ 0.0033373000000000, 0.0000405800000000, 0.0630681400000000 ] - [ 0.0081615900000000, 0.0000045200000000, -0.0383558000000000 ] - [ 0.0042158700000000, -0.0000315700000000, -0.0382610900000000 ] - [ 0.0051972900000000, -0.0000154200000000, -0.0383066900000000 ] - [ 0.0049050500000000, 0.0000440100000000, -0.0382474700000000 ] - [ -0.0054195000000000, 0.0000099400000000, 0.0378970000000000 ] - [ -0.0045730400000000, -0.0000104700000000, 0.0385289400000000 ] - [ -0.0051725700000000, -0.0000242100000000, 0.0382656800000000 ] - [ -0.0048064100000000, -0.0000050200000000, 0.0382148400000000 ] - [ 0.0127767800000000, 0.0477765400000000, 0.0480208400000000 ] - [ -0.0494627000000000, 0.0671072200000000, 0.0228389800000000 ] - [ -0.0486782300000000, 0.0667976200000000, 0.0227131400000000 ] - [ -0.0488887900000000, 0.0668152800000000, 0.0228342500000000 ] - [ 0.0486314400000000, 0.0665563200000000, -0.0226795300000000 ] - [ 0.0488913800000000, 0.0670252500000000, -0.0227646100000000 ] - [ 0.0486373700000000, 0.0671018500000000, -0.0225435600000000 ] - [ 0.0487831800000000, 0.0668577100000000, -0.0228017000000000 ] - [ 0.0487771500000000, -0.0668336000000000, -0.0227388800000000 ] - [ 0.0497852100000000, -0.0651361100000000, -0.0193672800000000 ] - [ 0.0488124100000000, -0.0668600500000000, -0.0227926300000000 ] - [ 0.0488657800000000, -0.0668637100000000, -0.0228821200000000 ] - [ -0.0480557900000000, -0.0660792200000000, 0.0226164800000000 ] - [ -0.0491518800000000, -0.0670445500000000, 0.0226974700000000 ] - [ -0.0467429800000000, -0.0657726700000000, 0.0245731800000000 ] - [ -0.0491001600000000, -0.0667200100000000, 0.0229101000000000 ] - [ 0.0476436000000000, 0.0673676700000000, 0.0212508600000000 ] - [ 0.1074144000000000, 0.0857967900000000, -0.0024159700000000 ] - [ 0.0481583600000000, 0.0676781100000000, 0.0212195000000000 ] - [ 0.0483128100000000, 0.0676817600000000, 0.0212882000000000 ] - [ -0.0481263900000000, 0.0674958600000000, -0.0212124800000000 ] - [ -0.0484610500000000, 0.0678954500000000, -0.0213711600000000 ] - [ -0.0480311200000000, 0.0675677200000000, -0.0211111000000000 ] - [ -0.0484985700000000, 0.0674937100000000, -0.0215477300000000 ] - [ 0.0020055900000000, -0.0013933700000000, -0.0257722000000000 ] - [ 0.0020754900000000, 0.0013682100000000, -0.0226845600000000 ] - [ 0.0008158300000000, 0.0000559900000000, -0.0242669100000000 ] - [ 0.0008364200000000, -0.0000563500000000, -0.0241834800000000 ] - [ 0.0014420700000000, 0.0014764400000000, 0.0226730700000000 ] - [ 0.0014496100000000, -0.0014457500000000, 0.0257537100000000 ] - [ -0.0007653900000000, -0.0001380400000000, 0.0240701800000000 ] - [ -0.0007232600000000, 0.0001398300000000, 0.0243776100000000 ] - [ -0.0070817500000000, -0.0000243700000000, -0.0345192800000000 ] - [ -0.0028062800000000, 0.0000683500000000, -0.0347411500000000 ] - [ -0.0032409000000000, 0.0000070200000000, -0.0346088600000000 ] - [ -0.0032213900000000, 0.0000010300000000, -0.0346043700000000 ] - [ 0.0036011200000000, -0.0000729500000000, 0.0349529600000000 ] - [ 0.0034288700000000, -0.0000960400000000, 0.0343434300000000 ] - [ 0.0033803400000000, -0.0000181800000000, 0.0346589200000000 ] - [ 0.0033248300000000, 0.0000601800000000, 0.0345525800000000 ] - [ 0.0070922800000000, -0.0013834500000000, -0.0079852000000000 ] - [ 0.0072772500000000, 0.0013485600000000, -0.0113229800000000 ] - [ 0.0057001800000000, 0.0002506300000000, -0.0096504200000000 ] - [ 0.0057119200000000, -0.0002535500000000, -0.0096986300000000 ] - [ -0.0061969900000000, -0.0002381000000000, 0.0100459900000000 ] - [ -0.0055539600000000, 0.0003389500000000, 0.0092376200000000 ] - [ -0.0058377800000000, 0.0001077000000000, 0.0096823100000000 ] - [ -0.0057219600000000, -0.0001534000000000, 0.0096750100000000 ]- atom: 1 displacement: [ -0.0099999999940278, 0.0000000000000000, 0.0000003456071207 ] forces: - [ 0.1471960300000000, -0.0512070200000000, -0.0124137600000000 ] - [ -0.0016169600000000, -0.0520321600000000, -0.0108327700000000 ] - [ -0.0009456000000000, -0.0520279800000000, -0.0108335800000000 ] - [ -0.0012016300000000, -0.0520115000000000, -0.0108295500000000 ] - [ 0.0010844100000000, -0.0520163900000000, 0.0107570200000000 ] - [ 0.0008100600000000, -0.0520236600000000, 0.0108556900000000 ] - [ 0.0010843900000000, -0.0520344800000000, 0.0107949800000000 ] - [ 0.0008099100000000, -0.0520275300000000, 0.0108158200000000 ] - [ 0.0012296200000000, 0.0520390800000000, 0.0107726700000000 ] - [ -0.0043093000000000, 0.0520490200000000, 0.0109303600000000 ] - [ 0.0011176700000000, 0.0519990600000000, 0.0108067600000000 ] - [ 0.0013644200000000, 0.0520257200000000, 0.0108243700000000 ] - [ -0.0074100600000000, 0.0519192000000000, -0.0108186900000000 ] - [ -0.0014204900000000, 0.0520118100000000, -0.0108139400000000 ] - [ 0.0001385200000000, 0.0520228100000000, -0.0108186500000000 ] - [ -0.0015395800000000, 0.0520348200000000, -0.0108049000000000 ] - [ 0.0046788800000000, -0.0000836400000000, 0.0157259900000000 ] - [ 0.0031029500000000, 0.0011246700000000, 0.0152361800000000 ] - [ 0.0043521100000000, -0.0001166500000000, 0.0154852600000000 ] - [ 0.0042340100000000, 0.0000451200000000, 0.0154724300000000 ] - [ 0.0039496100000000, -0.0000378100000000, -0.0157555700000000 ] - [ 0.0047557900000000, 0.0102807500000000, -0.0080717500000000 ] - [ 0.0049660600000000, 0.0001202800000000, -0.0161619600000000 ] - [ 0.0050115000000000, -0.0001546900000000, -0.0153781800000000 ] - [ -0.0043052000000000, -0.0101735400000000, -0.0233646900000000 ] - [ -0.0052782700000000, 0.0000311400000000, -0.0157714000000000 ] - [ -0.0041202700000000, 0.0001432900000000, -0.0161485700000000 ] - [ -0.0042902200000000, -0.0000938600000000, -0.0153478400000000 ] - [ -0.0057201600000000, -0.0010554900000000, 0.0163877200000000 ] - [ -0.0051686600000000, -0.0000174600000000, 0.0157029300000000 ] - [ -0.0050193300000000, -0.0000008200000000, 0.0160551700000000 ] - [ -0.0050146000000000, 0.0000662500000000, 0.0160315400000000 ] - [ 0.0485193200000000, -0.0678850500000000, 0.0210692400000000 ] - [ 0.0474855900000000, -0.0669086600000000, 0.0210079400000000 ] - [ 0.0485025900000000, -0.0675206600000000, 0.0212956400000000 ] - [ 0.0461430200000000, -0.0666159100000000, 0.0229762900000000 ] - [ -0.0492123900000000, -0.0660100800000000, -0.0177534600000000 ] - [ -0.0478022000000000, -0.0675968600000000, -0.0209409500000000 ] - [ -0.0482445400000000, -0.0676852600000000, -0.0212517300000000 ] - [ -0.0481011200000000, -0.0676741200000000, -0.0211273800000000 ] - [ -0.0018694600000000, 0.0010594100000000, -0.0620169600000000 ] - [ -0.0016758700000000, -0.0010696700000000, -0.0640939000000000 ] - [ -0.0034490900000000, -0.0001645800000000, -0.0628991200000000 ] - [ -0.0033494100000000, 0.0002030900000000, -0.0631914200000000 ] - [ 0.0022640900000000, 0.0005265500000000, 0.0639374600000000 ] - [ 0.0032735500000000, -0.0005858300000000, 0.0619788500000000 ] - [ 0.0032738600000000, -0.0000190200000000, 0.0629677300000000 ] - [ 0.0035132800000000, -0.0000398200000000, 0.0630480200000000 ] - [ 0.0018418000000000, -0.0000326300000000, -0.0382468800000000 ] - [ 0.0057875600000000, 0.0000315200000000, -0.0383185600000000 ] - [ 0.0048061600000000, 0.0000182300000000, -0.0382735400000000 ] - [ 0.0050977900000000, -0.0000443200000000, -0.0383288600000000 ] - [ -0.0045824300000000, -0.0000112700000000, 0.0386840100000000 ] - [ -0.0054248800000000, 0.0000179900000000, 0.0380523200000000 ] - [ -0.0048313700000000, 0.0000245700000000, 0.0383117600000000 ] - [ -0.0051948700000000, 0.0000042000000000, 0.0383597900000000 ] - [ -0.1080226000000000, 0.0849804900000000, -0.0008531500000000 ] - [ -0.0481471100000000, 0.0665631500000000, 0.0227867100000000 ] - [ -0.0489291400000000, 0.0668661800000000, 0.0229203100000000 ] - [ -0.0487184600000000, 0.0668506900000000, 0.0228005900000000 ] - [ 0.0489748500000000, 0.0671079200000000, -0.0229547800000000 ] - [ 0.0487170800000000, 0.0666405400000000, -0.0228716700000000 ] - [ 0.0489666600000000, 0.0665665900000000, -0.0230909400000000 ] - [ 0.0488182000000000, 0.0668006600000000, -0.0228396500000000 ] - [ 0.0488274500000000, -0.0668321800000000, -0.0228950700000000 ] - [ 0.0478171200000000, -0.0685129600000000, -0.0262846200000000 ] - [ 0.0487943100000000, -0.0668065700000000, -0.0228422000000000 ] - [ 0.0487414500000000, -0.0667993900000000, -0.0227532000000000 ] - [ -0.0495538900000000, -0.0675752000000000, 0.0230187600000000 ] - [ -0.0484559300000000, -0.0666224700000000, 0.0229382200000000 ] - [ -0.0508601700000000, -0.0678913100000000, 0.0210831600000000 ] - [ -0.0485050200000000, -0.0669448300000000, 0.0227245900000000 ] - [ 0.0487737500000000, 0.0679560200000000, 0.0211386900000000 ] - [ -0.0133693200000000, 0.0486154200000000, 0.0463454900000000 ] - [ 0.0482571500000000, 0.0676411200000000, 0.0211783800000000 ] - [ 0.0481031600000000, 0.0676352100000000, 0.0211084300000000 ] - [ -0.0482884800000000, 0.0678225200000000, -0.0211868600000000 ] - [ -0.0479540600000000, 0.0674226400000000, -0.0210253400000000 ] - [ -0.0483768500000000, 0.0677433200000000, -0.0212931600000000 ] - [ -0.0479146300000000, 0.0678276500000000, -0.0208488400000000 ] - [ -0.0003805000000000, 0.0013893900000000, -0.0226831600000000 ] - [ -0.0004542000000000, -0.0013714400000000, -0.0257708800000000 ] - [ 0.0008079700000000, -0.0000561000000000, -0.0241936900000000 ] - [ 0.0007869500000000, 0.0000564400000000, -0.0242772100000000 ] - [ -0.0030390800000000, -0.0014633000000000, 0.0257771600000000 ] - [ -0.0030994400000000, 0.0014581500000000, 0.0226967400000000 ] - [ -0.0008578400000000, 0.0001377900000000, 0.0243858400000000 ] - [ -0.0009010000000000, -0.0001396700000000, 0.0240780600000000 ] - [ 0.0004240500000000, 0.0000740400000000, -0.0347522500000000 ] - [ -0.0038523300000000, -0.0000663300000000, -0.0344770900000000 ] - [ -0.0034174500000000, -0.0000071900000000, -0.0346092000000000 ] - [ -0.0034370200000000, -0.0000013600000000, -0.0346129200000000 ] - [ 0.0030585900000000, 0.0000727100000000, 0.0342638900000000 ] - [ 0.0032254900000000, 0.0000923500000000, 0.0348812100000000 ] - [ 0.0032786000000000, 0.0000182000000000, 0.0345577700000000 ] - [ 0.0033331700000000, -0.0000589000000000, 0.0346701700000000 ] - [ 0.0044109100000000, 0.0013883600000000, -0.0113538900000000 ] - [ 0.0041871700000000, -0.0013434300000000, -0.0080167200000000 ] - [ 0.0057888700000000, -0.0002496800000000, -0.0096847300000000 ] - [ 0.0057686900000000, 0.0002544800000000, -0.0096356800000000 ] - [ -0.0052834400000000, 0.0002352200000000, 0.0092975300000000 ] - [ -0.0059316700000000, -0.0003402100000000, 0.0101004100000000 ] - [ -0.0056457300000000, -0.0001082000000000, 0.0096568400000000 ] - [ -0.0057628600000000, 0.0001532800000000, 0.0096625400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011481700000000, -0.1502686300000000, -0.0225940500000000 ] - [ -0.0011672500000000, -0.0523026300000000, -0.0102609400000000 ] - [ -0.0011708400000000, -0.0520280600000000, -0.0103298100000000 ] - [ -0.0011887500000000, -0.0519929900000000, -0.0108287900000000 ] - [ 0.0011656300000000, -0.0520526300000000, 0.0109436300000000 ] - [ 0.0011756700000000, -0.0526138200000000, 0.0137879700000000 ] - [ 0.0011831300000000, -0.0520522800000000, 0.0109136800000000 ] - [ 0.0011662600000000, -0.0525779100000000, 0.0078045800000000 ] - [ 0.0011610600000000, 0.0520612300000000, 0.0106219600000000 ] - [ 0.0011867700000000, 0.0767572000000000, 0.0387921400000000 ] - [ 0.0012006600000000, 0.0519728000000000, 0.0108854300000000 ] - [ 0.0011749400000000, 0.0525969500000000, 0.0117097900000000 ] - [ -0.0012000200000000, 0.0924199900000000, -0.0068195400000000 ] - [ -0.0011872200000000, 0.0522137700000000, -0.0109743300000000 ] - [ -0.0011779100000000, 0.0524461700000000, -0.0105806100000000 ] - [ -0.0011653500000000, 0.0520265900000000, -0.0108925100000000 ] - [ 0.0039046700000000, 0.0001192000000000, 0.0152126000000000 ] - [ 0.0034687800000000, 0.0019656700000000, 0.0149929600000000 ] - [ 0.0044292200000000, -0.0001758200000000, 0.0155508300000000 ] - [ 0.0039047400000000, 0.0001651500000000, 0.0147773100000000 ] - [ 0.0043855000000000, -0.0001339100000000, -0.0153657900000000 ] - [ 0.0006930100000000, -0.0043792200000000, -0.0155462400000000 ] - [ 0.0050245700000000, -0.0000122300000000, -0.0161363700000000 ] - [ 0.0049595500000000, 0.0001253900000000, -0.0160722500000000 ] - [ 0.0001009800000000, -0.0044111000000000, -0.0148935200000000 ] - [ -0.0035593600000000, -0.0001440100000000, -0.0147033800000000 ] - [ -0.0041018400000000, 0.0001305800000000, -0.0154135500000000 ] - [ -0.0042391100000000, 0.0000555900000000, -0.0155141400000000 ] - [ -0.0042139500000000, 0.0019173800000000, 0.0155856000000000 ] - [ -0.0048201700000000, -0.0000119100000000, 0.0158813700000000 ] - [ -0.0048003800000000, 0.0001778600000000, 0.0154307900000000 ] - [ -0.0051920100000000, -0.0000958700000000, 0.0161821300000000 ] - [ 0.0481335700000000, -0.0677644400000000, 0.0212708000000000 ] - [ 0.0482633700000000, -0.0680133500000000, 0.0210390000000000 ] - [ 0.0481785000000000, -0.0674824100000000, 0.0210677500000000 ] - [ 0.0466666400000000, -0.0662670400000000, 0.0211918900000000 ] - [ -0.0478879700000000, -0.0690061100000000, -0.0239303100000000 ] - [ -0.0483504100000000, -0.0678703900000000, -0.0213450100000000 ] - [ -0.0486497200000000, -0.0684371600000000, -0.0209390500000000 ] - [ -0.0481250900000000, -0.0675478700000000, -0.0212059000000000 ] - [ -0.0020454000000000, 0.0014800700000000, -0.0615148000000000 ] - [ -0.0048439600000000, 0.0014880600000000, -0.0614931300000000 ] - [ -0.0035710700000000, -0.0000229900000000, -0.0630204600000000 ] - [ -0.0033592100000000, -0.0000306900000000, -0.0629880300000000 ] - [ 0.0040214100000000, -0.0005504600000000, 0.0627528200000000 ] - [ 0.0031615700000000, -0.0005442200000000, 0.0626073800000000 ] - [ 0.0030343100000000, 0.0000899100000000, 0.0631827600000000 ] - [ 0.0037030100000000, 0.0001450300000000, 0.0632823900000000 ] - [ 0.0049803800000000, 0.0006536100000000, -0.0384764600000000 ] - [ 0.0049758500000000, 0.0000582400000000, -0.0386437200000000 ] - [ 0.0049847100000000, -0.0001752700000000, -0.0382698200000000 ] - [ 0.0051128200000000, -0.0000507300000000, -0.0382207300000000 ] - [ -0.0051925100000000, -0.0000327100000000, 0.0382333000000000 ] - [ -0.0051061900000000, -0.0002333000000000, 0.0383625700000000 ] - [ -0.0049494700000000, 0.0001848900000000, 0.0382334800000000 ] - [ -0.0049280500000000, 0.0001455600000000, 0.0385267500000000 ] - [ -0.0687584200000000, 0.0838071500000000, 0.0134248900000000 ] - [ -0.0490202300000000, 0.0667532300000000, 0.0225329600000000 ] - [ -0.0489593500000000, 0.0668091100000000, 0.0227284600000000 ] - [ -0.0487303400000000, 0.0667884400000000, 0.0228556300000000 ] - [ 0.0487574100000000, 0.0670560700000000, -0.0227896400000000 ] - [ 0.0488956900000000, 0.0668530200000000, -0.0221474100000000 ] - [ 0.0488073600000000, 0.0667376800000000, -0.0228143000000000 ] - [ 0.0496831000000000, 0.0678110900000000, -0.0222744400000000 ] - [ 0.0489769700000000, -0.0669393500000000, -0.0228796300000000 ] - [ 0.0484513100000000, -0.0681631500000000, -0.0255334000000000 ] - [ 0.0486974900000000, -0.0667352500000000, -0.0228718300000000 ] - [ 0.0492579000000000, -0.0676055100000000, -0.0225726400000000 ] - [ -0.0488696600000000, -0.0671770200000000, 0.0226327200000000 ] - [ -0.0487245200000000, -0.0669240400000000, 0.0228447800000000 ] - [ -0.0472416200000000, -0.0654612500000000, 0.0228417900000000 ] - [ -0.0487542500000000, -0.0666638500000000, 0.0227118200000000 ] - [ 0.0484524200000000, 0.0675961800000000, 0.0209063700000000 ] - [ 0.0681027700000000, 0.0845674600000000, 0.0119128300000000 ] - [ 0.0481478200000000, 0.0676055100000000, 0.0212352200000000 ] - [ 0.0483451200000000, 0.0676244300000000, 0.0211043600000000 ] - [ -0.0482628500000000, 0.0676852400000000, -0.0205351700000000 ] - [ -0.0481884500000000, 0.0679064800000000, -0.0211725300000000 ] - [ -0.0491040100000000, 0.0686658300000000, -0.0206468700000000 ] - [ -0.0481962900000000, 0.0675777100000000, -0.0212092400000000 ] - [ 0.0007427700000000, 0.0003356500000000, -0.0244110600000000 ] - [ 0.0008897400000000, 0.0003319800000000, -0.0244074800000000 ] - [ 0.0013388000000000, 0.0000064200000000, -0.0242096500000000 ] - [ 0.0002826400000000, 0.0000076600000000, -0.0242203400000000 ] - [ 0.0002731300000000, -0.0007208900000000, 0.0247364100000000 ] - [ -0.0018822700000000, -0.0007137800000000, 0.0247281300000000 ] - [ -0.0005491800000000, 0.0001006400000000, 0.0244590000000000 ] - [ -0.0010744500000000, 0.0000949200000000, 0.0244612400000000 ] - [ -0.0032942200000000, 0.0018037800000000, -0.0369282200000000 ] - [ -0.0032817400000000, 0.0002239500000000, -0.0346369300000000 ] - [ -0.0033141500000000, 0.0002571800000000, -0.0341087000000000 ] - [ -0.0033750100000000, -0.0001289300000000, -0.0346512200000000 ] - [ 0.0031488400000000, 0.0001143000000000, 0.0342924400000000 ] - [ 0.0031822100000000, -0.0008441900000000, 0.0343520500000000 ] - [ 0.0033432100000000, 0.0000066500000000, 0.0346504200000000 ] - [ 0.0033376600000000, 0.0000211600000000, 0.0339175800000000 ] - [ 0.0055725600000000, 0.0008558500000000, -0.0094487600000000 ] - [ 0.0057975700000000, 0.0008904000000000, -0.0094592700000000 ] - [ 0.0059056400000000, -0.0002276300000000, -0.0096224100000000 ] - [ 0.0055964000000000, -0.0002419000000000, -0.0097153500000000 ] - [ -0.0055724400000000, -0.0003750600000000, 0.0094691000000000 ] - [ -0.0054807900000000, -0.0002832300000000, 0.0093663700000000 ] - [ -0.0056509800000000, 0.0001201400000000, 0.0096301900000000 ] - [ -0.0058611700000000, 0.0000750100000000, 0.0096213200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012071200000000, 0.0439775200000000, 0.0015222800000000 ] - [ -0.0011876600000000, -0.0517404200000000, -0.0113897100000000 ] - [ -0.0011848600000000, -0.0520198100000000, -0.0113330600000000 ] - [ -0.0011671700000000, -0.0520519600000000, -0.0108287300000000 ] - [ 0.0011897800000000, -0.0519924300000000, 0.0107130200000000 ] - [ 0.0011800100000000, -0.0514765800000000, 0.0078524500000000 ] - [ 0.0011727700000000, -0.0519920600000000, 0.0107462000000000 ] - [ 0.0011894800000000, -0.0514410100000000, 0.0138555000000000 ] - [ 0.0011937100000000, 0.0519831800000000, 0.0110356600000000 ] - [ 0.0011676300000000, 0.0273339100000000, -0.0177295100000000 ] - [ 0.0011548200000000, 0.0520715000000000, 0.0107712100000000 ] - [ 0.0011805800000000, 0.0514510400000000, 0.0099378400000000 ] - [ -0.0011558500000000, 0.0136037600000000, -0.0148442100000000 ] - [ -0.0011684400000000, 0.0518313000000000, -0.0106847400000000 ] - [ -0.0011777700000000, 0.0515993700000000, -0.0110804600000000 ] - [ -0.0011900700000000, 0.0520178100000000, -0.0107653900000000 ] - [ 0.0044252800000000, -0.0001201100000000, 0.0156490100000000 ] - [ 0.0048673700000000, -0.0019715600000000, 0.0158671900000000 ] - [ 0.0039014300000000, 0.0001769000000000, 0.0153106600000000 ] - [ 0.0044288500000000, -0.0001617400000000, 0.0160875400000000 ] - [ 0.0055938500000000, 0.0001363600000000, -0.0168040800000000 ] - [ 0.0093152000000000, 0.0043568100000000, -0.0166154600000000 ] - [ 0.0049561800000000, 0.0000110100000000, -0.0160388100000000 ] - [ 0.0050199000000000, -0.0001243700000000, -0.0160984400000000 ] - [ -0.0084581400000000, 0.0043883200000000, -0.0159542000000000 ] - [ -0.0047695700000000, 0.0001450600000000, -0.0161530100000000 ] - [ -0.0042273000000000, -0.0001294300000000, -0.0154436800000000 ] - [ -0.0040913900000000, -0.0000554800000000, -0.0153475700000000 ] - [ -0.0057707600000000, -0.0019240800000000, 0.0165874000000000 ] - [ -0.0051616000000000, 0.0000095900000000, 0.0162941600000000 ] - [ -0.0051842600000000, -0.0001748800000000, 0.0167477600000000 ] - [ -0.0047883000000000, 0.0000963400000000, 0.0159926600000000 ] - [ 0.0482818500000000, -0.0675547800000000, 0.0211294500000000 ] - [ 0.0481505900000000, -0.0673075100000000, 0.0213586300000000 ] - [ 0.0482328100000000, -0.0678360600000000, 0.0213304300000000 ] - [ 0.0497206400000000, -0.0690474000000000, 0.0212053700000000 ] - [ -0.0485459200000000, -0.0663413900000000, -0.0184397500000000 ] - [ -0.0480642400000000, -0.0674487200000000, -0.0210552900000000 ] - [ -0.0477590000000000, -0.0668759000000000, -0.0214613500000000 ] - [ -0.0482902100000000, -0.0677713700000000, -0.0211916600000000 ] - [ -0.0047962900000000, -0.0014803600000000, -0.0646024400000000 ] - [ -0.0020187500000000, -0.0014880000000000, -0.0646243000000000 ] - [ -0.0032800500000000, 0.0000233700000000, -0.0630964000000000 ] - [ -0.0034921100000000, 0.0000307200000000, -0.0631284400000000 ] - [ 0.0028321000000000, 0.0005522100000000, 0.0633653500000000 ] - [ 0.0036897900000000, 0.0005463400000000, 0.0635095700000000 ] - [ 0.0038160400000000, -0.0000905700000000, 0.0629338500000000 ] - [ 0.0031495500000000, -0.0001452000000000, 0.0628352300000000 ] - [ 0.0050232500000000, -0.0006487300000000, -0.0381066700000000 ] - [ 0.0050285900000000, -0.0000581300000000, -0.0379349800000000 ] - [ 0.0050188600000000, 0.0001757000000000, -0.0383089200000000 ] - [ 0.0048899900000000, 0.0000510200000000, -0.0383559300000000 ] - [ -0.0048119400000000, 0.0000347900000000, 0.0383439300000000 ] - [ -0.0048985300000000, 0.0002350200000000, 0.0382152400000000 ] - [ -0.0050550600000000, -0.0001848300000000, 0.0383440500000000 ] - [ -0.0050744100000000, -0.0001455300000000, 0.0380482800000000 ] - [ -0.0288867700000000, 0.0500377300000000, 0.0321589500000000 ] - [ -0.0485882700000000, 0.0669133600000000, 0.0231013800000000 ] - [ -0.0486482000000000, 0.0668522500000000, 0.0229047300000000 ] - [ -0.0488766500000000, 0.0668773600000000, 0.0227795100000000 ] - [ 0.0488484200000000, 0.0666084700000000, -0.0228473000000000 ] - [ 0.0487109300000000, 0.0668083400000000, -0.0234857200000000 ] - [ 0.0488008000000000, 0.0669287900000000, -0.0228233100000000 ] - [ 0.0479196300000000, 0.0658553400000000, -0.0233586400000000 ] - [ 0.0486300700000000, -0.0667269600000000, -0.0227568200000000 ] - [ 0.0491730400000000, -0.0655314900000000, -0.0200733100000000 ] - [ 0.0489093800000000, -0.0669308100000000, -0.0227626500000000 ] - [ 0.0483428200000000, -0.0660545300000000, -0.0230646300000000 ] - [ -0.0487364100000000, -0.0664907800000000, 0.0230019300000000 ] - [ -0.0488831900000000, -0.0667423500000000, 0.0227921600000000 ] - [ -0.0503380100000000, -0.0682002700000000, 0.0227926400000000 ] - [ -0.0488492300000000, -0.0670012400000000, 0.0229238200000000 ] - [ 0.0479644900000000, 0.0677236100000000, 0.0214918500000000 ] - [ 0.0283521700000000, 0.0509298900000000, 0.0304334300000000 ] - [ 0.0482675900000000, 0.0677130700000000, 0.0211621200000000 ] - [ 0.0480708200000000, 0.0676901900000000, 0.0212917900000000 ] - [ -0.0481512900000000, 0.0676294300000000, -0.0218606000000000 ] - [ -0.0482256900000000, 0.0674117000000000, -0.0212266400000000 ] - [ -0.0473070200000000, 0.0666538700000000, -0.0217491300000000 ] - [ -0.0482191700000000, 0.0677419700000000, -0.0211912200000000 ] - [ 0.0008834200000000, -0.0003358900000000, -0.0240438100000000 ] - [ 0.0007308000000000, -0.0003318900000000, -0.0240472800000000 ] - [ 0.0002859000000000, -0.0000057200000000, -0.0242508000000000 ] - [ 0.0013399700000000, -0.0000068600000000, -0.0242400000000000 ] - [ -0.0019139200000000, 0.0007102700000000, 0.0237255400000000 ] - [ 0.0002756400000000, 0.0007033200000000, 0.0237336000000000 ] - [ -0.0010739700000000, -0.0001009200000000, 0.0239970900000000 ] - [ -0.0005497400000000, -0.0000949000000000, 0.0239947100000000 ] - [ -0.0033649400000000, -0.0018243000000000, -0.0322456100000000 ] - [ -0.0033769500000000, -0.0002224700000000, -0.0345817700000000 ] - [ -0.0033442100000000, -0.0002580100000000, -0.0351094100000000 ] - [ -0.0032836100000000, 0.0001281100000000, -0.0345670800000000 ] - [ 0.0035099800000000, -0.0001142400000000, 0.0349244000000000 ] - [ 0.0034762100000000, 0.0008495100000000, 0.0348630200000000 ] - [ 0.0033153700000000, -0.0000064000000000, 0.0345672700000000 ] - [ 0.0033209300000000, -0.0000234500000000, 0.0353007900000000 ] - [ 0.0059159900000000, -0.0008524400000000, -0.0098865800000000 ] - [ 0.0056834900000000, -0.0008870100000000, -0.0098761400000000 ] - [ 0.0055864500000000, 0.0002287400000000, -0.0097111500000000 ] - [ 0.0058815500000000, 0.0002426400000000, -0.0096175200000000 ] - [ -0.0059104100000000, 0.0003755900000000, 0.0098685900000000 ] - [ -0.0060057500000000, 0.0002853400000000, 0.0099695700000000 ] - [ -0.0058329800000000, -0.0001194900000000, 0.0097085400000000 ] - [ -0.0056236700000000, -0.0000749400000000, 0.0097168800000000 ]- atom: 1 displacement: [ -0.0016342204224200, 0.0000000000000000, 0.0098655625085925 ] forces: - [ 0.0234968800000000, -0.0629187200000000, -0.1370011900000000 ] - [ -0.0012392100000000, -0.0514645900000000, -0.0121381500000000 ] - [ -0.0011365300000000, -0.0515289900000000, -0.0106255200000000 ] - [ -0.0011808400000000, -0.0520204000000000, -0.0107360500000000 ] - [ 0.0011962700000000, -0.0521053900000000, 0.0108685900000000 ] - [ 0.0011381300000000, -0.0490517600000000, 0.0097955900000000 ] - [ 0.0012337400000000, -0.0521381900000000, 0.0108770200000000 ] - [ 0.0010853900000000, -0.0549451000000000, 0.0098022300000000 ] - [ 0.0012416800000000, 0.0518196900000000, 0.0104009000000000 ] - [ 0.0003052000000000, 0.0792255600000000, 0.0700683100000000 ] - [ 0.0011895400000000, 0.0520744900000000, 0.0107896800000000 ] - [ 0.0012105400000000, 0.0528967100000000, 0.0114191800000000 ] - [ -0.0022122500000000, 0.0479991800000000, -0.0019502100000000 ] - [ -0.0012326000000000, 0.0521635900000000, -0.0105063400000000 ] - [ -0.0009743800000000, 0.0517782700000000, -0.0119622500000000 ] - [ -0.0012605300000000, 0.0520875100000000, -0.0110293600000000 ] - [ 0.0041099200000000, -0.0001487400000000, 0.0150330300000000 ] - [ 0.0045323500000000, 0.0008645700000000, 0.0168427900000000 ] - [ 0.0042003100000000, 0.0000498400000000, 0.0154218200000000 ] - [ 0.0039142000000000, -0.0000582300000000, 0.0153593000000000 ] - [ 0.0045676400000000, 0.0008487600000000, -0.0150461600000000 ] - [ 0.0013840300000000, 0.0052313300000000, -0.0107849400000000 ] - [ 0.0049951600000000, 0.0000199300000000, -0.0159643100000000 ] - [ 0.0048762800000000, -0.0001752000000000, -0.0156807400000000 ] - [ -0.0006747600000000, 0.0017977500000000, -0.0127798300000000 ] - [ -0.0040265500000000, 0.0008272300000000, -0.0144940400000000 ] - [ -0.0040741100000000, -0.0001562700000000, -0.0152632900000000 ] - [ -0.0041614800000000, -0.0000716200000000, -0.0152882700000000 ] - [ -0.0058423400000000, 0.0004320800000000, 0.0176522800000000 ] - [ -0.0046965500000000, -0.0001538500000000, 0.0155720600000000 ] - [ -0.0048398900000000, -0.0000012400000000, 0.0160464700000000 ] - [ -0.0048806100000000, 0.0000502300000000, 0.0160339800000000 ] - [ 0.0481808900000000, -0.0676421300000000, 0.0210293200000000 ] - [ 0.0479378600000000, -0.0669762000000000, 0.0210802100000000 ] - [ 0.0482965200000000, -0.0679374700000000, 0.0208155000000000 ] - [ 0.0450265800000000, -0.0658865300000000, 0.0226226500000000 ] - [ -0.0491108600000000, -0.0671412500000000, -0.0208437100000000 ] - [ -0.0483398400000000, -0.0676038200000000, -0.0209126400000000 ] - [ -0.0485169100000000, -0.0682825600000000, -0.0211097500000000 ] - [ -0.0482774600000000, -0.0676702900000000, -0.0211753300000000 ] - [ -0.0020439700000000, 0.0007295500000000, -0.0626613800000000 ] - [ -0.0043137400000000, 0.0003923500000000, -0.0630637600000000 ] - [ -0.0033733300000000, -0.0000292200000000, -0.0630934800000000 ] - [ -0.0034243100000000, 0.0000380200000000, -0.0631587600000000 ] - [ 0.0039086600000000, 0.0001112600000000, 0.0626380800000000 ] - [ 0.0025620800000000, -0.0001500800000000, 0.0625573500000000 ] - [ 0.0032290600000000, -0.0000148700000000, 0.0630498800000000 ] - [ 0.0033380600000000, 0.0000790000000000, 0.0631567700000000 ] - [ 0.0044982500000000, -0.0015563300000000, -0.0405381900000000 ] - [ 0.0050479600000000, -0.0002202600000000, -0.0388204700000000 ] - [ 0.0050011900000000, 0.0001050900000000, -0.0384938400000000 ] - [ 0.0049375000000000, -0.0000345500000000, -0.0383921600000000 ] - [ -0.0049687200000000, 0.0000744000000000, 0.0384832200000000 ] - [ -0.0048912600000000, 0.0000378600000000, 0.0375470400000000 ] - [ -0.0048481100000000, -0.0000610800000000, 0.0385589200000000 ] - [ -0.0048683300000000, 0.0000023800000000, 0.0383354400000000 ] - [ -0.0324661200000000, 0.0603375800000000, 0.0426113000000000 ] - [ -0.0480019100000000, 0.0662523000000000, 0.0237202900000000 ] - [ -0.0487260800000000, 0.0669545400000000, 0.0229853500000000 ] - [ -0.0488539000000000, 0.0668237900000000, 0.0227998200000000 ] - [ 0.0486852800000000, 0.0666849400000000, -0.0226490100000000 ] - [ 0.0488166900000000, 0.0670267900000000, -0.0226972300000000 ] - [ 0.0487212600000000, 0.0670379200000000, -0.0224499300000000 ] - [ 0.0475623300000000, 0.0658286700000000, -0.0233839300000000 ] - [ 0.0488701600000000, -0.0667406100000000, -0.0226677800000000 ] - [ 0.0494879500000000, -0.0668943700000000, -0.0235360100000000 ] - [ 0.0488328400000000, -0.0668564500000000, -0.0228661100000000 ] - [ 0.0491319700000000, -0.0674737800000000, -0.0227238600000000 ] - [ -0.0487479300000000, -0.0663862300000000, 0.0227887700000000 ] - [ -0.0486827100000000, -0.0667605800000000, 0.0227143300000000 ] - [ -0.0462762300000000, -0.0653948700000000, 0.0236972700000000 ] - [ -0.0488194400000000, -0.0671484000000000, 0.0224143300000000 ] - [ 0.0475527100000000, 0.0671548400000000, 0.0221164400000000 ] - [ 0.0117856900000000, 0.0549457100000000, 0.0490902800000000 ] - [ 0.0482560600000000, 0.0676349300000000, 0.0211996800000000 ] - [ 0.0481195100000000, 0.0677745800000000, 0.0213368700000000 ] - [ -0.0481511400000000, 0.0679159700000000, -0.0211026500000000 ] - [ -0.0481283100000000, 0.0674464200000000, -0.0208424700000000 ] - [ -0.0469543800000000, 0.0666455800000000, -0.0217357100000000 ] - [ -0.0481174200000000, 0.0679384200000000, -0.0206614600000000 ] - [ 0.0006165900000000, -0.0010873800000000, -0.0258070800000000 ] - [ 0.0005943800000000, -0.0015246700000000, -0.0263392500000000 ] - [ 0.0007852900000000, -0.0000068100000000, -0.0239526800000000 ] - [ 0.0008238500000000, 0.0000002400000000, -0.0239861200000000 ] - [ -0.0016011200000000, 0.0009811100000000, 0.0230288700000000 ] - [ -0.0007884100000000, 0.0014741600000000, 0.0224855000000000 ] - [ -0.0008879400000000, 0.0001723800000000, 0.0240423200000000 ] - [ -0.0007664200000000, 0.0001315600000000, 0.0239829000000000 ] - [ -0.0027869900000000, -0.0026488200000000, -0.0309805400000000 ] - [ -0.0033411000000000, -0.0003099000000000, -0.0341436300000000 ] - [ -0.0033521700000000, -0.0002722800000000, -0.0351388700000000 ] - [ -0.0033309000000000, 0.0000575200000000, -0.0345828800000000 ] - [ 0.0033048600000000, -0.0000106800000000, 0.0345040700000000 ] - [ 0.0029113900000000, -0.0006282300000000, 0.0355072600000000 ] - [ 0.0033495000000000, -0.0000183200000000, 0.0345733000000000 ] - [ 0.0033078000000000, 0.0004759500000000, 0.0347666400000000 ] - [ 0.0060735200000000, -0.0001623100000000, -0.0087002500000000 ] - [ 0.0049147400000000, -0.0006008200000000, -0.0079894200000000 ] - [ 0.0056461400000000, -0.0000280700000000, -0.0099350600000000 ] - [ 0.0058147900000000, 0.0000554200000000, -0.0098737200000000 ] - [ -0.0054613400000000, -0.0002674200000000, 0.0103024000000000 ] - [ -0.0054906200000000, -0.0002999800000000, 0.0098782100000000 ] - [ -0.0059601300000000, 0.0000677000000000, 0.0099538300000000 ] - [ -0.0055049700000000, 0.0001103000000000, 0.0099021000000000 ]- atom: 1 displacement: [ 0.0016342204224200, 0.0000000000000000, -0.0098655625085925 ] forces: - [ -0.0247537800000000, -0.0391075300000000, 0.1171925500000000 ] - [ -0.0011165400000000, -0.0525748100000000, -0.0095148400000000 ] - [ -0.0012182800000000, -0.0525164800000000, -0.0110342000000000 ] - [ -0.0011748200000000, -0.0520238400000000, -0.0109207800000000 ] - [ 0.0011592900000000, -0.0519416700000000, 0.0107887000000000 ] - [ 0.0012211000000000, -0.0550175400000000, 0.0118371200000000 ] - [ 0.0011222500000000, -0.0519065300000000, 0.0107847900000000 ] - [ 0.0012688900000000, -0.0490885700000000, 0.0118606400000000 ] - [ 0.0011138300000000, 0.0522223900000000, 0.0112555500000000 ] - [ 0.0019576800000000, 0.0234514100000000, -0.0504000200000000 ] - [ 0.0011661100000000, 0.0519692300000000, 0.0108665300000000 ] - [ 0.0011444400000000, 0.0511475000000000, 0.0102328200000000 ] - [ -0.0001410300000000, 0.0559235800000000, -0.0197106100000000 ] - [ -0.0011234400000000, 0.0518809200000000, -0.0111526400000000 ] - [ -0.0013791000000000, 0.0522714200000000, -0.0096982800000000 ] - [ -0.0010957500000000, 0.0519580100000000, -0.0106305900000000 ] - [ 0.0042203100000000, 0.0001454200000000, 0.0158213200000000 ] - [ 0.0038134400000000, -0.0008692900000000, 0.0140129200000000 ] - [ 0.0041305700000000, -0.0000498800000000, 0.0154403100000000 ] - [ 0.0044170700000000, 0.0000577500000000, 0.0155028900000000 ] - [ 0.0054127800000000, -0.0008454100000000, -0.0171213700000000 ] - [ 0.0085719800000000, -0.0051980400000000, -0.0213608500000000 ] - [ 0.0049849500000000, -0.0000183900000000, -0.0162111800000000 ] - [ 0.0051032000000000, 0.0001764300000000, -0.0164869100000000 ] - [ -0.0076450200000000, -0.0017955600000000, -0.0180932400000000 ] - [ -0.0043048000000000, -0.0008242800000000, -0.0163600100000000 ] - [ -0.0042548200000000, 0.0001583800000000, -0.0155946600000000 ] - [ -0.0041691400000000, 0.0000727200000000, -0.0155738300000000 ] - [ -0.0041512400000000, -0.0004466600000000, 0.0145114600000000 ] - [ -0.0052842600000000, 0.0001501900000000, 0.0165957100000000 ] - [ -0.0051427900000000, 0.0000007500000000, 0.0161296000000000 ] - [ -0.0050990700000000, -0.0000499600000000, 0.0161407600000000 ] - [ 0.0482340900000000, -0.0676783600000000, 0.0213670000000000 ] - [ 0.0484750800000000, -0.0683335500000000, 0.0213105000000000 ] - [ 0.0481157900000000, -0.0673824400000000, 0.0215800900000000 ] - [ 0.0513844000000000, -0.0694374000000000, 0.0197518200000000 ] - [ -0.0472828900000000, -0.0681624100000000, -0.0215865100000000 ] - [ -0.0480747600000000, -0.0677141000000000, -0.0214896200000000 ] - [ -0.0478969700000000, -0.0670304300000000, -0.0212881100000000 ] - [ -0.0481380100000000, -0.0676479900000000, -0.0212229900000000 ] - [ -0.0047888500000000, -0.0007297400000000, -0.0634595600000000 ] - [ -0.0025581400000000, -0.0003909200000000, -0.0630530400000000 ] - [ -0.0034787800000000, 0.0000258700000000, -0.0630230500000000 ] - [ -0.0034260500000000, -0.0000407800000000, -0.0629576800000000 ] - [ 0.0029519200000000, -0.0001073800000000, 0.0634841600000000 ] - [ 0.0042784000000000, 0.0001545400000000, 0.0635666700000000 ] - [ 0.0036212100000000, 0.0000145600000000, 0.0630658300000000 ] - [ 0.0035144100000000, -0.0000782500000000, 0.0629594300000000 ] - [ 0.0055042900000000, 0.0015407600000000, -0.0360686700000000 ] - [ 0.0049563600000000, 0.0002190100000000, -0.0377597200000000 ] - [ 0.0050017400000000, -0.0001078800000000, -0.0380839600000000 ] - [ 0.0050663300000000, 0.0000336700000000, -0.0381842900000000 ] - [ -0.0050329400000000, -0.0000731400000000, 0.0380983500000000 ] - [ -0.0051084000000000, -0.0000304500000000, 0.0390398400000000 ] - [ -0.0051562000000000, 0.0000609900000000, 0.0380173400000000 ] - [ -0.0051342400000000, -0.0000029100000000, 0.0382394200000000 ] - [ -0.0650093700000000, 0.0732316100000000, 0.0029149900000000 ] - [ -0.0495987700000000, 0.0674126500000000, 0.0219137300000000 ] - [ -0.0488826100000000, 0.0667092500000000, 0.0226497000000000 ] - [ -0.0487532700000000, 0.0668407800000000, 0.0228364800000000 ] - [ 0.0489199400000000, 0.0669808300000000, -0.0229862700000000 ] - [ 0.0487902300000000, 0.0666380300000000, -0.0229381000000000 ] - [ 0.0488845100000000, 0.0666304000000000, -0.0231817000000000 ] - [ 0.0500402200000000, 0.0678416300000000, -0.0222438500000000 ] - [ 0.0487346900000000, -0.0669237900000000, -0.0229720200000000 ] - [ 0.0481070300000000, -0.0667599800000000, -0.0221215200000000 ] - [ 0.0487735600000000, -0.0668088100000000, -0.0227700000000000 ] - [ 0.0484738800000000, -0.0661863000000000, -0.0229115900000000 ] - [ -0.0488593300000000, -0.0672770200000000, 0.0228427500000000 ] - [ -0.0489237900000000, -0.0669066100000000, 0.0229193500000000 ] - [ -0.0513429500000000, -0.0682786200000000, 0.0219134200000000 ] - [ -0.0487842900000000, -0.0665184600000000, 0.0232188900000000 ] - [ 0.0488576600000000, 0.0681632800000000, 0.0202829700000000 ] - [ 0.0834968400000000, 0.0799538900000000, -0.0063856700000000 ] - [ 0.0481595400000000, 0.0676824800000000, 0.0211992700000000 ] - [ 0.0482966900000000, 0.0675430000000000, 0.0210620000000000 ] - [ -0.0482623700000000, 0.0674014400000000, -0.0212956500000000 ] - [ -0.0482853700000000, 0.0678716500000000, -0.0215538700000000 ] - [ -0.0494569500000000, 0.0686773200000000, -0.0206552800000000 ] - [ -0.0482960800000000, 0.0673841400000000, -0.0217306100000000 ] - [ 0.0010016700000000, 0.0010822700000000, -0.0226473800000000 ] - [ 0.0010327600000000, 0.0015152600000000, -0.0221199700000000 ] - [ 0.0008388400000000, 0.0000049300000000, -0.0245057300000000 ] - [ 0.0007987000000000, -0.0000014200000000, -0.0244724700000000 ] - [ -0.0000334400000000, -0.0009805000000000, 0.0254384600000000 ] - [ -0.0008135100000000, -0.0014769200000000, 0.0259776400000000 ] - [ -0.0007343000000000, -0.0001709700000000, 0.0244153200000000 ] - [ -0.0008591400000000, -0.0001300500000000, 0.0244739100000000 ] - [ -0.0038664500000000, 0.0026005500000000, -0.0381902200000000 ] - [ -0.0033186100000000, 0.0003119000000000, -0.0350737900000000 ] - [ -0.0033059300000000, 0.0002818500000000, -0.0340765600000000 ] - [ -0.0033277200000000, -0.0000586200000000, -0.0346354200000000 ] - [ 0.0033547800000000, 0.0000083600000000, 0.0347123600000000 ] - [ 0.0037427700000000, 0.0006221600000000, 0.0337184400000000 ] - [ 0.0033089700000000, 0.0000186200000000, 0.0346438900000000 ] - [ 0.0033510600000000, -0.0004771900000000, 0.0344514600000000 ] - [ 0.0054116800000000, 0.0001664700000000, -0.0106406800000000 ] - [ 0.0065658600000000, 0.0006056900000000, -0.0113496000000000 ] - [ 0.0058436200000000, 0.0000301500000000, -0.0094006400000000 ] - [ 0.0056647400000000, -0.0000540500000000, -0.0094611800000000 ] - [ -0.0060178200000000, 0.0002647100000000, 0.0090444900000000 ] - [ -0.0059960500000000, 0.0002982300000000, 0.0094592700000000 ] - [ -0.0055220200000000, -0.0000668900000000, 0.0093834200000000 ] - [ -0.0059819400000000, -0.0001102100000000, 0.0094346500000000 ]- atom: 17 displacement: [ 0.0099999999940278, 0.0000000000000000, -0.0000003456071207 ] forces: - [ -0.0016893200000000, -0.0522824000000000, -0.0109681900000000 ] - [ -0.0001155200000000, -0.0527233500000000, -0.0102822500000000 ] - [ -0.0013644600000000, -0.0517584400000000, -0.0108246000000000 ] - [ -0.0012472100000000, -0.0522860200000000, -0.0110969100000000 ] - [ 0.0013051000000000, -0.0563118100000000, 0.0143834300000000 ] - [ 0.0022888100000000, -0.0526256100000000, 0.0111517500000000 ] - [ 0.0011324800000000, -0.0520853000000000, 0.0109124300000000 ] - [ 0.0013028700000000, -0.0519488800000000, 0.0108531400000000 ] - [ 0.0013051000000000, 0.0563118100000000, 0.0143834300000000 ] - [ 0.0022888100000000, 0.0526256100000000, 0.0111517500000000 ] - [ 0.0011324800000000, 0.0520853000000000, 0.0109124300000000 ] - [ 0.0013028700000000, 0.0519488800000000, 0.0108531400000000 ] - [ -0.0013644600000000, 0.0517584400000000, -0.0108246000000000 ] - [ -0.0012472100000000, 0.0522860200000000, -0.0110969100000000 ] - [ -0.0016893200000000, 0.0522824000000000, -0.0109681900000000 ] - [ -0.0001155200000000, 0.0527233500000000, -0.0102822500000000 ] - [ -0.1080073000000000, 0.0000000000000000, 0.0131485400000000 ] - [ 0.0056498500000000, 0.0000000000000000, 0.0154673700000000 ] - [ 0.0035036400000000, 0.0000000000000000, 0.0152778800000000 ] - [ 0.0043670100000000, 0.0000000000000000, 0.0155449200000000 ] - [ 0.0044126800000000, 0.0005090700000000, -0.0159860500000000 ] - [ 0.0055050300000000, -0.0002313200000000, -0.0160981000000000 ] - [ 0.0044126800000000, -0.0005090700000000, -0.0159860500000000 ] - [ 0.0055050300000000, 0.0002313200000000, -0.0160981000000000 ] - [ -0.0048207100000000, -0.0006190700000000, -0.0153649200000000 ] - [ -0.0033494600000000, -0.0002864800000000, -0.0153546800000000 ] - [ -0.0048207100000000, 0.0006190700000000, -0.0153649200000000 ] - [ -0.0033494600000000, 0.0002864800000000, -0.0153546800000000 ] - [ 0.0049100400000000, 0.0000000000000000, 0.0129156800000000 ] - [ 0.0035848300000000, 0.0000000000000000, 0.0199365000000000 ] - [ -0.0049218100000000, 0.0000000000000000, 0.0163044900000000 ] - [ -0.0048705800000000, 0.0000000000000000, 0.0158110900000000 ] - [ 0.0486747200000000, -0.0676215500000000, 0.0210874600000000 ] - [ 0.0477266400000000, -0.0682289900000000, 0.0210223200000000 ] - [ 0.0484469100000000, -0.0678330300000000, 0.0211324000000000 ] - [ 0.0479364800000000, -0.0673821900000000, 0.0208800800000000 ] - [ -0.0496450700000000, -0.0674076400000000, -0.0197081900000000 ] - [ -0.0485882300000000, -0.0687162500000000, -0.0238902400000000 ] - [ -0.0481927600000000, -0.0677010400000000, -0.0211790100000000 ] - [ -0.0483218300000000, -0.0675785700000000, -0.0212047200000000 ] - [ -0.0020793800000000, 0.0000314400000000, -0.0631493200000000 ] - [ -0.0039591300000000, 0.0001621400000000, -0.0629222500000000 ] - [ -0.0020793800000000, -0.0000314400000000, -0.0631493200000000 ] - [ -0.0039591300000000, -0.0001621400000000, -0.0629222500000000 ] - [ 0.0445756500000000, 0.0000000000000000, 0.0822029500000000 ] - [ 0.0014199500000000, 0.0000000000000000, 0.0627915100000000 ] - [ 0.0037321800000000, 0.0000000000000000, 0.0628712300000000 ] - [ 0.0031689800000000, 0.0000000000000000, 0.0630557000000000 ] - [ 0.0045658700000000, 0.0005471200000000, -0.0387034000000000 ] - [ 0.0043902400000000, -0.0004103300000000, -0.0380070700000000 ] - [ 0.0045658700000000, -0.0005471200000000, -0.0387034000000000 ] - [ 0.0043902400000000, 0.0004103300000000, -0.0380070700000000 ] - [ 0.0340944300000000, 0.0000000000000000, 0.0210543800000000 ] - [ -0.0073409200000000, 0.0000000000000000, 0.0386829800000000 ] - [ -0.0048376600000000, 0.0000000000000000, 0.0385767500000000 ] - [ -0.0051325700000000, 0.0000000000000000, 0.0382615800000000 ] - [ -0.0482666800000000, 0.0670625700000000, 0.0226227300000000 ] - [ -0.0492604100000000, 0.0666525000000000, 0.0236540200000000 ] - [ -0.0482961900000000, 0.0668653200000000, 0.0225126100000000 ] - [ -0.0490841100000000, 0.0671520000000000, 0.0229750800000000 ] - [ 0.0489036300000000, 0.0667672300000000, -0.0229200500000000 ] - [ 0.0486250300000000, 0.0668093400000000, -0.0227814500000000 ] - [ 0.0595343000000000, 0.0717392000000000, -0.0253623700000000 ] - [ 0.0481849000000000, 0.0665531900000000, -0.0226919400000000 ] - [ 0.0595343000000000, -0.0717392000000000, -0.0253623700000000 ] - [ 0.0481849000000000, -0.0665531900000000, -0.0226919400000000 ] - [ 0.0489036300000000, -0.0667672300000000, -0.0229200500000000 ] - [ 0.0486250300000000, -0.0668093400000000, -0.0227814500000000 ] - [ -0.0482666800000000, -0.0670625700000000, 0.0226227300000000 ] - [ -0.0492604100000000, -0.0666525000000000, 0.0236540200000000 ] - [ -0.0482961900000000, -0.0668653200000000, 0.0225126100000000 ] - [ -0.0490841100000000, -0.0671520000000000, 0.0229750800000000 ] - [ 0.0486747200000000, 0.0676215500000000, 0.0210874600000000 ] - [ 0.0477266400000000, 0.0682289900000000, 0.0210223200000000 ] - [ 0.0484469100000000, 0.0678330300000000, 0.0211324000000000 ] - [ 0.0479364800000000, 0.0673821900000000, 0.0208800800000000 ] - [ -0.0481927600000000, 0.0677010400000000, -0.0211790100000000 ] - [ -0.0483218300000000, 0.0675785700000000, -0.0212047200000000 ] - [ -0.0496450700000000, 0.0674076400000000, -0.0197081900000000 ] - [ -0.0485882300000000, 0.0687162500000000, -0.0238902400000000 ] - [ 0.0001223600000000, 0.0000000000000000, -0.0272986500000000 ] - [ 0.0017476500000000, 0.0000000000000000, -0.0236685700000000 ] - [ 0.0005844400000000, 0.0000000000000000, -0.0243115900000000 ] - [ 0.0011351200000000, 0.0000000000000000, -0.0241854000000000 ] - [ -0.0017122400000000, 0.0001571800000000, 0.0244702200000000 ] - [ -0.0001887900000000, 0.0001019900000000, 0.0244000700000000 ] - [ -0.0017122400000000, -0.0001571800000000, 0.0244702200000000 ] - [ -0.0001887900000000, -0.0001019900000000, 0.0244000700000000 ] - [ -0.0019075300000000, 0.0000000000000000, -0.0316182700000000 ] - [ -0.0018289900000000, 0.0000000000000000, -0.0376024000000000 ] - [ -0.0034025000000000, 0.0000000000000000, -0.0345799600000000 ] - [ -0.0033419700000000, 0.0000000000000000, -0.0345390600000000 ] - [ 0.0030334300000000, 0.0025763200000000, 0.0354356500000000 ] - [ 0.0037399100000000, -0.0004485200000000, 0.0346947000000000 ] - [ 0.0030334300000000, -0.0025763200000000, 0.0354356500000000 ] - [ 0.0037399100000000, 0.0004485200000000, 0.0346947000000000 ] - [ -0.0011374200000000, 0.0000000000000000, -0.0096446900000000 ] - [ 0.0067223500000000, 0.0000000000000000, -0.0097143900000000 ] - [ 0.0055343200000000, 0.0000000000000000, -0.0096183800000000 ] - [ 0.0060066300000000, 0.0000000000000000, -0.0096179800000000 ] - [ -0.0065039000000000, -0.0026592700000000, 0.0088267200000000 ] - [ -0.0050887200000000, 0.0002945400000000, 0.0097287700000000 ] - [ -0.0065039000000000, 0.0026592700000000, 0.0088267200000000 ] - [ -0.0050887200000000, -0.0002945400000000, 0.0097287700000000 ]- atom: 17 displacement: [ -0.0099999999940278, 0.0000000000000000, 0.0000003456071207 ] forces: - [ -0.0006645500000000, -0.0517618300000000, -0.0106865500000000 ] - [ -0.0022376300000000, -0.0513247200000000, -0.0113624000000000 ] - [ -0.0009907000000000, -0.0522863300000000, -0.0108332800000000 ] - [ -0.0011084900000000, -0.0517619100000000, -0.0105641000000000 ] - [ 0.0010162700000000, -0.0477521800000000, 0.0072706100000000 ] - [ 0.0000634000000000, -0.0514155400000000, 0.0105009400000000 ] - [ 0.0012196400000000, -0.0519598800000000, 0.0107435200000000 ] - [ 0.0010529300000000, -0.0520966600000000, 0.0108038100000000 ] - [ 0.0010162700000000, 0.0477521800000000, 0.0072706100000000 ] - [ 0.0000634000000000, 0.0514155400000000, 0.0105009400000000 ] - [ 0.0012196400000000, 0.0519598800000000, 0.0107435200000000 ] - [ 0.0010529300000000, 0.0520966600000000, 0.0108038100000000 ] - [ -0.0009907000000000, 0.0522863300000000, -0.0108332800000000 ] - [ -0.0011084900000000, 0.0517619100000000, -0.0105641000000000 ] - [ -0.0006645500000000, 0.0517618300000000, -0.0106865500000000 ] - [ -0.0022376300000000, 0.0513247200000000, -0.0113624000000000 ] - [ 0.1163997800000000, -0.0000000000000000, 0.0207733100000000 ] - [ 0.0026812600000000, -0.0000000000000000, 0.0153602700000000 ] - [ 0.0048265600000000, -0.0000000000000000, 0.0155951600000000 ] - [ 0.0039637900000000, -0.0000000000000000, 0.0153161900000000 ] - [ 0.0055703100000000, -0.0005099100000000, -0.0161914800000000 ] - [ 0.0044737800000000, 0.0002307000000000, -0.0160766400000000 ] - [ 0.0055703100000000, 0.0005099100000000, -0.0161914800000000 ] - [ 0.0044737800000000, -0.0002307000000000, -0.0160766400000000 ] - [ -0.0035127800000000, 0.0006169600000000, -0.0154993100000000 ] - [ -0.0049773200000000, 0.0002843100000000, -0.0155072800000000 ] - [ -0.0035127800000000, -0.0006169600000000, -0.0154993100000000 ] - [ -0.0049773200000000, -0.0002843100000000, -0.0155072800000000 ] - [ -0.0149885400000000, -0.0000000000000000, 0.0191987300000000 ] - [ -0.0134445500000000, -0.0000000000000000, 0.0121878400000000 ] - [ -0.0050591800000000, -0.0000000000000000, 0.0158694000000000 ] - [ -0.0051105700000000, -0.0000000000000000, 0.0163621600000000 ] - [ 0.0477381100000000, -0.0676982500000000, 0.0213129600000000 ] - [ 0.0486886700000000, -0.0670914600000000, 0.0213742400000000 ] - [ 0.0479695700000000, -0.0674875800000000, 0.0212674100000000 ] - [ 0.0484792300000000, -0.0679374800000000, 0.0215186900000000 ] - [ -0.0467529000000000, -0.0679097500000000, -0.0227006200000000 ] - [ -0.0478375800000000, -0.0666074400000000, -0.0185281000000000 ] - [ -0.0482225700000000, -0.0676183100000000, -0.0212195000000000 ] - [ -0.0480931900000000, -0.0677394600000000, -0.0211936300000000 ] - [ -0.0047706700000000, -0.0000366100000000, -0.0629649400000000 ] - [ -0.0028919700000000, -0.0001605500000000, -0.0631950700000000 ] - [ -0.0047706700000000, 0.0000366100000000, -0.0629649400000000 ] - [ -0.0028919700000000, 0.0001605500000000, -0.0631950700000000 ] - [ -0.0394476100000000, -0.0000000000000000, 0.0425283700000000 ] - [ 0.0054440800000000, -0.0000000000000000, 0.0633575400000000 ] - [ 0.0031186000000000, -0.0000000000000000, 0.0632440000000000 ] - [ 0.0036827600000000, -0.0000000000000000, 0.0630604300000000 ] - [ 0.0054407000000000, -0.0005482700000000, -0.0378723000000000 ] - [ 0.0056095400000000, 0.0004081000000000, -0.0385670900000000 ] - [ 0.0054407000000000, 0.0005482700000000, -0.0378723000000000 ] - [ 0.0056095400000000, -0.0004081000000000, -0.0385670900000000 ] - [ -0.0424525500000000, -0.0000000000000000, 0.0542841700000000 ] - [ -0.0026890400000000, -0.0000000000000000, 0.0379247100000000 ] - [ -0.0051646200000000, -0.0000000000000000, 0.0379988200000000 ] - [ -0.0048714200000000, -0.0000000000000000, 0.0383153000000000 ] - [ -0.0493376500000000, 0.0666056200000000, 0.0230154000000000 ] - [ -0.0483469700000000, 0.0670139700000000, 0.0219855100000000 ] - [ -0.0493111200000000, 0.0668005500000000, 0.0231255500000000 ] - [ -0.0485245600000000, 0.0665162800000000, 0.0226614300000000 ] - [ 0.0487033300000000, 0.0669009500000000, -0.0227250500000000 ] - [ 0.0489819000000000, 0.0668569800000000, -0.0228539900000000 ] - [ 0.0380931300000000, 0.0621936400000000, -0.0204922200000000 ] - [ 0.0494250500000000, 0.0671120700000000, -0.0229401300000000 ] - [ 0.0380931300000000, -0.0621936400000000, -0.0204922200000000 ] - [ 0.0494250500000000, -0.0671120700000000, -0.0229401300000000 ] - [ 0.0487033300000000, -0.0669009500000000, -0.0227250500000000 ] - [ 0.0489819000000000, -0.0668569800000000, -0.0228539900000000 ] - [ -0.0493376500000000, -0.0666056200000000, 0.0230154000000000 ] - [ -0.0483469700000000, -0.0670139700000000, 0.0219855100000000 ] - [ -0.0493111200000000, -0.0668005500000000, 0.0231255500000000 ] - [ -0.0485245600000000, -0.0665162800000000, 0.0226614300000000 ] - [ 0.0477381100000000, 0.0676982500000000, 0.0213129600000000 ] - [ 0.0486886700000000, 0.0670914600000000, 0.0213742400000000 ] - [ 0.0479695700000000, 0.0674875800000000, 0.0212674100000000 ] - [ 0.0484792300000000, 0.0679374800000000, 0.0215186900000000 ] - [ -0.0482225700000000, 0.0676183100000000, -0.0212195000000000 ] - [ -0.0480931900000000, 0.0677394600000000, -0.0211936300000000 ] - [ -0.0467529000000000, 0.0679097500000000, -0.0227006200000000 ] - [ -0.0478375800000000, 0.0666074400000000, -0.0185281000000000 ] - [ 0.0015055600000000, -0.0000000000000000, -0.0211352100000000 ] - [ -0.0001230900000000, -0.0000000000000000, -0.0247881600000000 ] - [ 0.0010405500000000, -0.0000000000000000, -0.0241489800000000 ] - [ 0.0004887500000000, -0.0000000000000000, -0.0242741500000000 ] - [ 0.0000947800000000, -0.0001572200000000, 0.0239850200000000 ] - [ -0.0014333500000000, -0.0001006100000000, 0.0240592200000000 ] - [ 0.0000947800000000, 0.0001572200000000, 0.0239850200000000 ] - [ -0.0014333500000000, 0.0001006100000000, 0.0240592200000000 ] - [ -0.0047752300000000, -0.0000000000000000, -0.0376048100000000 ] - [ -0.0048000500000000, -0.0000000000000000, -0.0316295700000000 ] - [ -0.0032552000000000, -0.0000000000000000, -0.0346371700000000 ] - [ -0.0033174000000000, -0.0000000000000000, -0.0346766500000000 ] - [ 0.0036147800000000, -0.0025666500000000, 0.0337933600000000 ] - [ 0.0029182700000000, 0.0004450200000000, 0.0345218400000000 ] - [ 0.0036147800000000, 0.0025666500000000, 0.0337933600000000 ] - [ 0.0029182700000000, -0.0004450200000000, 0.0345218400000000 ] - [ 0.0126130200000000, -0.0000000000000000, -0.0096139900000000 ] - [ 0.0047631600000000, -0.0000000000000000, -0.0096142600000000 ] - [ 0.0059506600000000, -0.0000000000000000, -0.0097200500000000 ] - [ 0.0054781900000000, -0.0000000000000000, -0.0097197700000000 ] - [ -0.0049739900000000, 0.0026643700000000, 0.0105186100000000 ] - [ -0.0063942200000000, -0.0002969100000000, 0.0096087600000000 ] - [ -0.0049739900000000, -0.0026643700000000, 0.0105186100000000 ] - [ -0.0063942200000000, 0.0002969100000000, 0.0096087600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010947400000000, -0.0519026100000000, -0.0109647100000000 ] - [ -0.0023107400000000, -0.0500453900000000, -0.0101379600000000 ] - [ -0.0010610400000000, -0.0521979500000000, -0.0107586600000000 ] - [ -0.0012228200000000, -0.0518575400000000, -0.0108948300000000 ] - [ -0.0090099900000000, -0.0564220200000000, 0.0073079500000000 ] - [ 0.0012096700000000, -0.0521669500000000, 0.0099979400000000 ] - [ 0.0013200700000000, -0.0518928200000000, 0.0110111200000000 ] - [ 0.0010839100000000, -0.0519667500000000, 0.0108860900000000 ] - [ 0.0113826200000000, 0.0476226600000000, 0.0143282100000000 ] - [ 0.0011454500000000, 0.0518778800000000, 0.0116612600000000 ] - [ 0.0010336700000000, 0.0521529800000000, 0.0106446600000000 ] - [ 0.0012721400000000, 0.0520779000000000, 0.0107708800000000 ] - [ -0.0012944100000000, 0.0518453100000000, -0.0108985000000000 ] - [ -0.0011318900000000, 0.0521844700000000, -0.0107622700000000 ] - [ -0.0012609600000000, 0.0521420000000000, -0.0106942800000000 ] - [ -0.0000560800000000, 0.0539830100000000, -0.0115221800000000 ] - [ 0.0041884500000000, -0.1398150700000000, 0.0134861900000000 ] - [ 0.0041665800000000, -0.0011788400000000, 0.0154166100000000 ] - [ 0.0041652900000000, 0.0010569400000000, 0.0154340800000000 ] - [ 0.0041652700000000, 0.0002299700000000, 0.0154310000000000 ] - [ 0.0051818500000000, 0.0006201800000000, -0.0158536000000000 ] - [ 0.0053442600000000, 0.0002458500000000, -0.0161417200000000 ] - [ 0.0048015000000000, 0.0006193700000000, -0.0163230200000000 ] - [ 0.0046337300000000, 0.0002464300000000, -0.0160349000000000 ] - [ -0.0047841900000000, -0.0002984300000000, -0.0154219100000000 ] - [ -0.0044498200000000, 0.0009841800000000, -0.0152574300000000 ] - [ -0.0035481700000000, -0.0002977100000000, -0.0154419800000000 ] - [ -0.0038790200000000, 0.0009821200000000, -0.0156045300000000 ] - [ -0.0049934200000000, 0.0018545100000000, 0.0160620300000000 ] - [ -0.0049911200000000, 0.0003122800000000, 0.0160552200000000 ] - [ -0.0049903400000000, 0.0003791200000000, 0.0160877900000000 ] - [ -0.0049904800000000, 0.0004892600000000, 0.0160861900000000 ] - [ 0.0481130300000000, -0.0678291900000000, 0.0222532000000000 ] - [ 0.0480818200000000, -0.0677254600000000, 0.0210912100000000 ] - [ 0.0479950900000000, -0.0679487900000000, 0.0211210600000000 ] - [ 0.0480872200000000, -0.0677175600000000, 0.0211645600000000 ] - [ -0.0478455100000000, -0.0671296000000000, -0.0213582600000000 ] - [ -0.0506892200000000, -0.0665711000000000, -0.0204355300000000 ] - [ -0.0483812600000000, -0.0681004100000000, -0.0211734900000000 ] - [ -0.0480891500000000, -0.0681934000000000, -0.0210205200000000 ] - [ -0.0031642200000000, -0.0001248500000000, -0.0626266500000000 ] - [ -0.0038353600000000, -0.0002811600000000, -0.0633989300000000 ] - [ -0.0036862100000000, -0.0001226900000000, -0.0634834500000000 ] - [ -0.0030177500000000, -0.0002817500000000, -0.0627184700000000 ] - [ 0.0035378700000000, 0.0070809800000000, 0.0631750900000000 ] - [ 0.0034306500000000, 0.0005687000000000, 0.0630684700000000 ] - [ 0.0034254200000000, -0.0003356100000000, 0.0630579800000000 ] - [ 0.0034257000000000, -0.0001894400000000, 0.0630583700000000 ] - [ 0.0049411400000000, 0.0002347000000000, -0.0382201900000000 ] - [ 0.0048651900000000, -0.0000326200000000, -0.0384452900000000 ] - [ 0.0050666500000000, 0.0002351600000000, -0.0383546700000000 ] - [ 0.0051345700000000, -0.0000329900000000, -0.0381297700000000 ] - [ -0.0051020400000000, 0.0049599300000000, 0.0384073000000000 ] - [ -0.0050083400000000, 0.0003743300000000, 0.0382974000000000 ] - [ -0.0050007000000000, -0.0004876900000000, 0.0382877400000000 ] - [ -0.0050020800000000, -0.0002153700000000, 0.0382877900000000 ] - [ -0.0485300000000000, 0.0671847700000000, 0.0229087700000000 ] - [ -0.0492248000000000, 0.0660343700000000, 0.0216606400000000 ] - [ -0.0492788000000000, 0.0665443300000000, 0.0232456900000000 ] - [ -0.0487809600000000, 0.0666252000000000, 0.0229368700000000 ] - [ 0.0486458500000000, 0.0660771900000000, -0.0224210600000000 ] - [ 0.0488090500000000, 0.0666445100000000, -0.0228164600000000 ] - [ 0.0523799300000000, 0.1260083600000000, -0.0554494000000000 ] - [ 0.0490186400000000, 0.0672120700000000, -0.0224606700000000 ] - [ 0.0451773600000000, -0.0055992500000000, 0.0116319200000000 ] - [ 0.0485848800000000, -0.0664520100000000, -0.0231707100000000 ] - [ 0.0489586200000000, -0.0675891400000000, -0.0232300200000000 ] - [ 0.0487978700000000, -0.0670218800000000, -0.0228191800000000 ] - [ -0.0490752800000000, -0.0664780000000000, 0.0227240500000000 ] - [ -0.0483810400000000, -0.0676268300000000, 0.0239734000000000 ] - [ -0.0483288500000000, -0.0671188500000000, 0.0223937800000000 ] - [ -0.0488270900000000, -0.0670403500000000, 0.0226997600000000 ] - [ 0.0483027000000000, 0.0674863800000000, 0.0201409300000000 ] - [ 0.0483347000000000, 0.0675956500000000, 0.0213062100000000 ] - [ 0.0484194700000000, 0.0673695500000000, 0.0212801500000000 ] - [ 0.0483284400000000, 0.0676018200000000, 0.0212344200000000 ] - [ -0.0480336500000000, 0.0672192900000000, -0.0212265000000000 ] - [ -0.0483264800000000, 0.0671243400000000, -0.0213786100000000 ] - [ -0.0485608100000000, 0.0681886100000000, -0.0210390700000000 ] - [ -0.0457428000000000, 0.0687504400000000, -0.0219594400000000 ] - [ 0.0008301300000000, -0.0045546200000000, -0.0242648200000000 ] - [ 0.0008141300000000, -0.0010275200000000, -0.0242279900000000 ] - [ 0.0008121200000000, 0.0007288000000000, -0.0242293100000000 ] - [ 0.0008121700000000, 0.0003328100000000, -0.0242291000000000 ] - [ -0.0024851000000000, 0.0013677400000000, 0.0255202200000000 ] - [ -0.0005734500000000, 0.0002685500000000, 0.0243350900000000 ] - [ 0.0008666300000000, 0.0013536900000000, 0.0229385000000000 ] - [ -0.0010489200000000, 0.0002659400000000, 0.0241254700000000 ] - [ -0.0033337400000000, 0.0009947300000000, -0.0346081400000000 ] - [ -0.0033247900000000, 0.0001532300000000, -0.0346072800000000 ] - [ -0.0033293000000000, 0.0000474900000000, -0.0346081700000000 ] - [ -0.0033293500000000, 0.0002243000000000, -0.0346088000000000 ] - [ 0.0051554800000000, 0.0025325400000000, 0.0330071300000000 ] - [ 0.0033417600000000, 0.0000033200000000, 0.0345802900000000 ] - [ 0.0015164800000000, 0.0025060000000000, 0.0362075700000000 ] - [ 0.0033163600000000, 0.0000066900000000, 0.0346372700000000 ] - [ 0.0057418800000000, -0.0004249700000000, -0.0096631400000000 ] - [ 0.0057434500000000, -0.0005842900000000, -0.0096637700000000 ] - [ 0.0057422200000000, 0.0003888500000000, -0.0096698800000000 ] - [ 0.0057426300000000, 0.0002761300000000, -0.0096689800000000 ] - [ -0.0081370800000000, 0.0020290800000000, 0.0079637300000000 ] - [ -0.0054960800000000, 0.0001804600000000, 0.0095097900000000 ] - [ -0.0033666900000000, 0.0020098300000000, 0.0113723900000000 ] - [ -0.0059856300000000, 0.0001821700000000, 0.0098267700000000 ]- atom: 17 displacement: [ -0.0016342204224200, 0.0000000000000000, 0.0098655625085925 ] forces: - [ -0.0013860000000000, -0.0521937400000000, -0.0112462400000000 ] - [ -0.0011607100000000, -0.0523415100000000, -0.0094699500000000 ] - [ -0.0012010900000000, -0.0519471000000000, -0.0108478800000000 ] - [ -0.0012063700000000, -0.0526253000000000, -0.0108640000000000 ] - [ 0.0090089500000000, -0.0518560300000000, 0.0142141100000000 ] - [ 0.0013301800000000, -0.0526368200000000, 0.0117615000000000 ] - [ 0.0018966200000000, -0.0520268900000000, 0.0110987700000000 ] - [ 0.0010754700000000, -0.0519525100000000, 0.0109538000000000 ] - [ 0.0090089500000000, 0.0518560300000000, 0.0142141100000000 ] - [ 0.0013301800000000, 0.0526368200000000, 0.0117615000000000 ] - [ 0.0018966200000000, 0.0520268900000000, 0.0110987700000000 ] - [ 0.0010754700000000, 0.0519525100000000, 0.0109538000000000 ] - [ -0.0012010900000000, 0.0519471000000000, -0.0108478800000000 ] - [ -0.0012063700000000, 0.0526253000000000, -0.0108640000000000 ] - [ -0.0013860000000000, 0.0521937400000000, -0.0112462400000000 ] - [ -0.0011607100000000, 0.0523415100000000, -0.0094699500000000 ] - [ 0.0183408500000000, 0.0000000000000000, -0.1180274800000000 ] - [ 0.0039753100000000, 0.0000000000000000, 0.0113894300000000 ] - [ 0.0041160500000000, 0.0000000000000000, 0.0127652600000000 ] - [ 0.0042454800000000, 0.0000000000000000, 0.0156196800000000 ] - [ 0.0047547600000000, 0.0001479300000000, -0.0153698100000000 ] - [ 0.0050563000000000, -0.0000494400000000, -0.0160952400000000 ] - [ 0.0047547600000000, -0.0001479300000000, -0.0153698100000000 ] - [ 0.0050563000000000, 0.0000494400000000, -0.0160952400000000 ] - [ -0.0039938800000000, 0.0001098500000000, -0.0152291900000000 ] - [ -0.0042212100000000, 0.0002176700000000, -0.0148492200000000 ] - [ -0.0039938800000000, -0.0001098500000000, -0.0152291900000000 ] - [ -0.0042212100000000, -0.0002176700000000, -0.0148492200000000 ] - [ -0.0031407300000000, 0.0000000000000000, 0.0059408200000000 ] - [ -0.0106260900000000, 0.0000000000000000, 0.0028304800000000 ] - [ -0.0051937000000000, 0.0000000000000000, 0.0162355100000000 ] - [ -0.0047555100000000, 0.0000000000000000, 0.0159587400000000 ] - [ 0.0483463400000000, -0.0676935000000000, 0.0203380200000000 ] - [ 0.0482493200000000, -0.0677992000000000, 0.0214275100000000 ] - [ 0.0484532400000000, -0.0678376400000000, 0.0207872000000000 ] - [ 0.0481651100000000, -0.0674764800000000, 0.0212507600000000 ] - [ -0.0483490200000000, -0.0675694700000000, -0.0202522900000000 ] - [ -0.0499850300000000, -0.0670183100000000, -0.0177656700000000 ] - [ -0.0479999900000000, -0.0676279900000000, -0.0213137000000000 ] - [ -0.0484831700000000, -0.0677697700000000, -0.0212750100000000 ] - [ -0.0032822600000000, 0.0004651900000000, -0.0633604600000000 ] - [ -0.0037333600000000, 0.0001603200000000, -0.0632261600000000 ] - [ -0.0032822600000000, -0.0004651900000000, -0.0633604600000000 ] - [ -0.0037333600000000, -0.0001603200000000, -0.0632261600000000 ] - [ 0.0194014700000000, 0.0000000000000000, 0.0972338800000000 ] - [ 0.0061786200000000, 0.0000000000000000, 0.0655767200000000 ] - [ 0.0039327900000000, 0.0000000000000000, 0.0633415600000000 ] - [ 0.0032215800000000, 0.0000000000000000, 0.0630967400000000 ] - [ 0.0051500200000000, 0.0001031500000000, -0.0384596700000000 ] - [ 0.0049872800000000, 0.0002519600000000, -0.0385952500000000 ] - [ 0.0051500200000000, -0.0001031500000000, -0.0384596700000000 ] - [ 0.0049872800000000, -0.0002519600000000, -0.0385952500000000 ] - [ -0.0276551500000000, 0.0000000000000000, 0.0741462200000000 ] - [ -0.0068133700000000, 0.0000000000000000, 0.0405586300000000 ] - [ -0.0053222000000000, 0.0000000000000000, 0.0386379100000000 ] - [ -0.0049833900000000, 0.0000000000000000, 0.0382576500000000 ] - [ -0.0488066200000000, 0.0668170800000000, 0.0224716800000000 ] - [ -0.0490618500000000, 0.0670378800000000, 0.0222230800000000 ] - [ -0.0486834800000000, 0.0667390800000000, 0.0226350200000000 ] - [ -0.0490426800000000, 0.0669155600000000, 0.0223871400000000 ] - [ 0.0487857200000000, 0.0659600700000000, -0.0215038500000000 ] - [ 0.0487703600000000, 0.0668829000000000, -0.0229217300000000 ] - [ 0.0435938900000000, 0.0323868300000000, 0.0062131300000000 ] - [ 0.0486142700000000, 0.0666092800000000, -0.0224233000000000 ] - [ 0.0435938900000000, -0.0323868300000000, 0.0062131300000000 ] - [ 0.0486142700000000, -0.0666092800000000, -0.0224233000000000 ] - [ 0.0487857200000000, -0.0659600700000000, -0.0215038500000000 ] - [ 0.0487703600000000, -0.0668829000000000, -0.0229217300000000 ] - [ -0.0488066200000000, -0.0668170800000000, 0.0224716800000000 ] - [ -0.0490618500000000, -0.0670378800000000, 0.0222230800000000 ] - [ -0.0486834800000000, -0.0667390800000000, 0.0226350200000000 ] - [ -0.0490426800000000, -0.0669155600000000, 0.0223871400000000 ] - [ 0.0483463400000000, 0.0676935000000000, 0.0203380200000000 ] - [ 0.0482493200000000, 0.0677992000000000, 0.0214275100000000 ] - [ 0.0484532400000000, 0.0678376400000000, 0.0207872000000000 ] - [ 0.0481651100000000, 0.0674764800000000, 0.0212507600000000 ] - [ -0.0479999900000000, 0.0676279900000000, -0.0213137000000000 ] - [ -0.0484831700000000, 0.0677697700000000, -0.0212750100000000 ] - [ -0.0483490200000000, 0.0675694700000000, -0.0202522900000000 ] - [ -0.0499850300000000, 0.0670183100000000, -0.0177656700000000 ] - [ -0.0033006800000000, 0.0000000000000000, -0.0185625000000000 ] - [ 0.0013134000000000, 0.0000000000000000, -0.0246296500000000 ] - [ 0.0001930800000000, 0.0000000000000000, -0.0237543500000000 ] - [ 0.0010883800000000, 0.0000000000000000, -0.0241028900000000 ] - [ -0.0023306800000000, 0.0007908100000000, 0.0256600100000000 ] - [ -0.0005353700000000, -0.0001577200000000, 0.0242934100000000 ] - [ -0.0023306800000000, -0.0007908100000000, 0.0256600100000000 ] - [ -0.0005353700000000, 0.0001577200000000, 0.0242934100000000 ] - [ -0.0027130900000000, 0.0000000000000000, -0.0325527100000000 ] - [ -0.0045897600000000, 0.0000000000000000, -0.0312426800000000 ] - [ -0.0034065500000000, 0.0000000000000000, -0.0348014400000000 ] - [ -0.0032384600000000, 0.0000000000000000, -0.0345728600000000 ] - [ 0.0044783000000000, -0.0016160100000000, 0.0318854900000000 ] - [ 0.0033285900000000, -0.0004900900000000, 0.0346135800000000 ] - [ 0.0044783000000000, 0.0016160100000000, 0.0318854900000000 ] - [ 0.0033285900000000, 0.0004900900000000, 0.0346135800000000 ] - [ 0.0067197200000000, 0.0000000000000000, -0.0043499900000000 ] - [ 0.0058701500000000, 0.0000000000000000, -0.0082357700000000 ] - [ 0.0055818200000000, 0.0000000000000000, -0.0097962000000000 ] - [ 0.0058991700000000, 0.0000000000000000, -0.0096786500000000 ] - [ -0.0072746400000000, -0.0008560500000000, 0.0077490500000000 ] - [ -0.0054769200000000, -0.0005099900000000, 0.0094643400000000 ] - [ -0.0072746400000000, 0.0008560500000000, 0.0077490500000000 ] - [ -0.0054769200000000, 0.0005099900000000, 0.0094643400000000 ]- atom: 17 displacement: [ 0.0016342204224200, 0.0000000000000000, -0.0098655625085925 ] forces: - [ -0.0009665100000000, -0.0518480600000000, -0.0104068300000000 ] - [ -0.0011989400000000, -0.0517073600000000, -0.0121871000000000 ] - [ -0.0011541700000000, -0.0520976500000000, -0.0108101100000000 ] - [ -0.0011496700000000, -0.0514180400000000, -0.0107942900000000 ] - [ -0.0066455800000000, -0.0522079100000000, 0.0074625000000000 ] - [ 0.0010214900000000, -0.0514042500000000, 0.0098907300000000 ] - [ 0.0004584200000000, -0.0520174800000000, 0.0105593100000000 ] - [ 0.0012805300000000, -0.0520924900000000, 0.0107036800000000 ] - [ -0.0066455800000000, 0.0522079100000000, 0.0074625000000000 ] - [ 0.0010214900000000, 0.0514042500000000, 0.0098907300000000 ] - [ 0.0004584200000000, 0.0520174800000000, 0.0105593100000000 ] - [ 0.0012805300000000, 0.0520924900000000, 0.0107036800000000 ] - [ -0.0011541700000000, 0.0520976500000000, -0.0108101100000000 ] - [ -0.0011496700000000, 0.0514180400000000, -0.0107942900000000 ] - [ -0.0009665100000000, 0.0518480600000000, -0.0104068300000000 ] - [ -0.0011989400000000, 0.0517073600000000, -0.0121871000000000 ] - [ -0.0108071300000000, 0.0000000000000000, 0.1488007200000000 ] - [ 0.0043549800000000, 0.0000000000000000, 0.0194576200000000 ] - [ 0.0042130500000000, 0.0000000000000000, 0.0181004000000000 ] - [ 0.0040857700000000, 0.0000000000000000, 0.0152415200000000 ] - [ 0.0052266900000000, -0.0001500200000000, -0.0168071700000000 ] - [ 0.0049244700000000, 0.0000499900000000, -0.0160782200000000 ] - [ 0.0052266900000000, 0.0001500200000000, -0.0168071700000000 ] - [ 0.0049244700000000, -0.0000499900000000, -0.0160782200000000 ] - [ -0.0043401800000000, -0.0001120000000000, -0.0156328800000000 ] - [ -0.0041057300000000, -0.0002180800000000, -0.0160147900000000 ] - [ -0.0043401800000000, 0.0001120000000000, -0.0156328800000000 ] - [ -0.0041057300000000, 0.0002180800000000, -0.0160147900000000 ] - [ -0.0068484200000000, 0.0000000000000000, 0.0262219000000000 ] - [ 0.0006931900000000, 0.0000000000000000, 0.0293331600000000 ] - [ -0.0047872000000000, 0.0000000000000000, 0.0159388800000000 ] - [ -0.0052254800000000, 0.0000000000000000, 0.0162119300000000 ] - [ 0.0480685200000000, -0.0676260400000000, 0.0220600500000000 ] - [ 0.0481644600000000, -0.0675213500000000, 0.0209669000000000 ] - [ 0.0479621200000000, -0.0674805700000000, 0.0216126700000000 ] - [ 0.0482492900000000, -0.0678435000000000, 0.0211452900000000 ] - [ -0.0480503400000000, -0.0677470400000000, -0.0221508400000000 ] - [ -0.0464567900000000, -0.0683136400000000, -0.0246692300000000 ] - [ -0.0484152300000000, -0.0676916200000000, -0.0210854700000000 ] - [ -0.0479329000000000, -0.0675476100000000, -0.0211236000000000 ] - [ -0.0035665800000000, -0.0004676300000000, -0.0627518800000000 ] - [ -0.0031180600000000, -0.0001595200000000, -0.0628904600000000 ] - [ -0.0035665800000000, 0.0004676300000000, -0.0627518800000000 ] - [ -0.0031180600000000, 0.0001595200000000, -0.0628904600000000 ] - [ -0.0129964000000000, 0.0000000000000000, 0.0287190800000000 ] - [ 0.0006792000000000, 0.0000000000000000, 0.0605588700000000 ] - [ 0.0029175300000000, 0.0000000000000000, 0.0627735300000000 ] - [ 0.0036296200000000, 0.0000000000000000, 0.0630200900000000 ] - [ 0.0048529500000000, -0.0001013000000000, -0.0381174400000000 ] - [ 0.0050135500000000, -0.0002513000000000, -0.0379776500000000 ] - [ 0.0048529500000000, 0.0001013000000000, -0.0381174400000000 ] - [ 0.0050135500000000, 0.0002513000000000, -0.0379776500000000 ] - [ 0.0188776100000000, 0.0000000000000000, 0.0017294100000000 ] - [ -0.0031968300000000, 0.0000000000000000, 0.0360319200000000 ] - [ -0.0046783700000000, 0.0000000000000000, 0.0379374600000000 ] - [ -0.0050208300000000, 0.0000000000000000, 0.0383192000000000 ] - [ -0.0488002500000000, 0.0668493300000000, 0.0231643200000000 ] - [ -0.0485417500000000, 0.0666300100000000, 0.0234130400000000 ] - [ -0.0489242700000000, 0.0669252300000000, 0.0230024600000000 ] - [ -0.0485642000000000, 0.0667498900000000, 0.0232485000000000 ] - [ 0.0488178400000000, 0.0676987500000000, -0.0241429000000000 ] - [ 0.0488363000000000, 0.0667832200000000, -0.0227139400000000 ] - [ 0.0540384800000000, 0.1002179800000000, -0.0513577000000000 ] - [ 0.0489917000000000, 0.0670564200000000, -0.0232088700000000 ] - [ 0.0540384800000000, -0.1002179800000000, -0.0513577000000000 ] - [ 0.0489917000000000, -0.0670564200000000, -0.0232088700000000 ] - [ 0.0488178400000000, -0.0676987500000000, -0.0241429000000000 ] - [ 0.0488363000000000, -0.0667832200000000, -0.0227139400000000 ] - [ -0.0488002500000000, -0.0668493300000000, 0.0231643200000000 ] - [ -0.0485417500000000, -0.0666300100000000, 0.0234130400000000 ] - [ -0.0489242700000000, -0.0669252300000000, 0.0230024600000000 ] - [ -0.0485642000000000, -0.0667498900000000, 0.0232485000000000 ] - [ 0.0480685200000000, 0.0676260400000000, 0.0220600500000000 ] - [ 0.0481644600000000, 0.0675213500000000, 0.0209669000000000 ] - [ 0.0479621200000000, 0.0674805700000000, 0.0216126700000000 ] - [ 0.0482492900000000, 0.0678435000000000, 0.0211452900000000 ] - [ -0.0484152300000000, 0.0676916200000000, -0.0210854700000000 ] - [ -0.0479329000000000, 0.0675476100000000, -0.0211236000000000 ] - [ -0.0480503400000000, 0.0677470400000000, -0.0221508400000000 ] - [ -0.0464567900000000, 0.0683136400000000, -0.0246692300000000 ] - [ 0.0048567500000000, 0.0000000000000000, -0.0298015200000000 ] - [ 0.0003147800000000, 0.0000000000000000, -0.0238194500000000 ] - [ 0.0014307700000000, 0.0000000000000000, -0.0247044000000000 ] - [ 0.0005359600000000, 0.0000000000000000, -0.0243550000000000 ] - [ 0.0007133800000000, -0.0007863200000000, 0.0228002500000000 ] - [ -0.0010846200000000, 0.0001618100000000, 0.0241703700000000 ] - [ 0.0007133800000000, 0.0007863200000000, 0.0228002500000000 ] - [ -0.0010846200000000, -0.0001618100000000, 0.0241703700000000 ] - [ -0.0039470200000000, 0.0000000000000000, -0.0366596700000000 ] - [ -0.0020591400000000, 0.0000000000000000, -0.0379795400000000 ] - [ -0.0032515000000000, 0.0000000000000000, -0.0344154200000000 ] - [ -0.0034202100000000, 0.0000000000000000, -0.0346449000000000 ] - [ 0.0021713200000000, 0.0016081900000000, 0.0373345000000000 ] - [ 0.0033296300000000, 0.0004885200000000, 0.0346018700000000 ] - [ 0.0021713200000000, -0.0016081900000000, 0.0373345000000000 ] - [ 0.0033296300000000, -0.0004885200000000, 0.0346018700000000 ] - [ 0.0047612000000000, 0.0000000000000000, -0.0150640000000000 ] - [ 0.0056147500000000, 0.0000000000000000, -0.0110999000000000 ] - [ 0.0059027100000000, 0.0000000000000000, -0.0095432800000000 ] - [ 0.0055854400000000, 0.0000000000000000, -0.0096595000000000 ] - [ -0.0042093900000000, 0.0008397600000000, 0.0115911800000000 ] - [ -0.0060034000000000, 0.0005096800000000, 0.0098691700000000 ] - [ -0.0042093900000000, -0.0008397600000000, 0.0115911800000000 ] - [ -0.0060034000000000, -0.0005096800000000, 0.0098691700000000 ]- atom: 21 displacement: [ 0.0099999999940278, 0.0000000000000000, -0.0000003456071207 ] forces: - [ -0.0001387500000000, -0.0526245500000000, -0.0110821600000000 ] - [ -0.0009645900000000, -0.0563430200000000, -0.0144315800000000 ] - [ -0.0011534600000000, -0.0519876900000000, -0.0108193300000000 ] - [ -0.0012022500000000, -0.0520526300000000, -0.0109467500000000 ] - [ 0.0012063000000000, -0.0522161500000000, 0.0109891400000000 ] - [ 0.0012030700000000, -0.0518206900000000, 0.0109442600000000 ] - [ 0.0019067200000000, -0.0528016900000000, 0.0100863700000000 ] - [ 0.0013589800000000, -0.0521916300000000, 0.0111549500000000 ] - [ 0.0019067200000000, 0.0528016900000000, 0.0100863700000000 ] - [ 0.0013589800000000, 0.0521916300000000, 0.0111549500000000 ] - [ 0.0012063000000000, 0.0522161500000000, 0.0109891400000000 ] - [ 0.0012030700000000, 0.0518206900000000, 0.0109442600000000 ] - [ -0.0001387500000000, 0.0526245500000000, -0.0110821600000000 ] - [ -0.0009645900000000, 0.0563430200000000, -0.0144315800000000 ] - [ -0.0011534600000000, 0.0519876900000000, -0.0108193300000000 ] - [ -0.0012022500000000, 0.0520526300000000, -0.0109467500000000 ] - [ 0.0035856000000000, 0.0001904000000000, 0.0150962000000000 ] - [ 0.0046828000000000, 0.0003558600000000, 0.0155832200000000 ] - [ 0.0035856000000000, -0.0001904000000000, 0.0150962000000000 ] - [ 0.0046828000000000, -0.0003558600000000, 0.0155832200000000 ] - [ -0.1099239000000000, 0.0000000000000000, -0.0138499100000000 ] - [ 0.0066749900000000, 0.0000000000000000, -0.0160821200000000 ] - [ 0.0043719900000000, 0.0000000000000000, -0.0159641200000000 ] - [ 0.0051572000000000, 0.0000000000000000, -0.0161980900000000 ] - [ 0.0057359000000000, 0.0000000000000000, -0.0118733700000000 ] - [ 0.0044089000000000, 0.0000000000000000, -0.0197309200000000 ] - [ -0.0040966200000000, 0.0000000000000000, -0.0156253100000000 ] - [ -0.0040451900000000, 0.0000000000000000, -0.0151718400000000 ] - [ -0.0044058200000000, 0.0001182800000000, 0.0159566500000000 ] - [ -0.0053683800000000, -0.0000441100000000, 0.0161772500000000 ] - [ -0.0044058200000000, -0.0001182800000000, 0.0159566500000000 ] - [ -0.0053683800000000, 0.0000441100000000, 0.0161772500000000 ] - [ 0.0482953800000000, -0.0675839500000000, 0.0212988300000000 ] - [ 0.0480443500000000, -0.0676500900000000, 0.0212207500000000 ] - [ 0.0590776700000000, -0.0726335900000000, 0.0237459400000000 ] - [ 0.0476231800000000, -0.0673628100000000, 0.0210335700000000 ] - [ -0.0488049100000000, -0.0680077000000000, -0.0209391400000000 ] - [ -0.0476746200000000, -0.0678633000000000, -0.0217810000000000 ] - [ -0.0481984700000000, -0.0678215800000000, -0.0207781000000000 ] - [ -0.0480701000000000, -0.0676561800000000, -0.0210687100000000 ] - [ 0.0377607800000000, 0.0000000000000000, -0.0838989700000000 ] - [ -0.0056827100000000, 0.0000000000000000, -0.0625708800000000 ] - [ -0.0032307300000000, 0.0000000000000000, -0.0629103100000000 ] - [ -0.0035953600000000, 0.0000000000000000, -0.0630091700000000 ] - [ 0.0030181800000000, -0.0005699300000000, 0.0635936800000000 ] - [ 0.0028279500000000, 0.0003310300000000, 0.0624898600000000 ] - [ 0.0030181800000000, 0.0005699300000000, 0.0635936800000000 ] - [ 0.0028279500000000, -0.0003310300000000, 0.0624898600000000 ] - [ 0.0022846900000000, 0.0000000000000000, -0.0388979200000000 ] - [ 0.0442691900000000, 0.0000000000000000, -0.0193479500000000 ] - [ 0.0049241800000000, 0.0000000000000000, -0.0382396300000000 ] - [ 0.0050829600000000, 0.0000000000000000, -0.0385931300000000 ] - [ -0.0038713500000000, -0.0000353100000000, 0.0383952600000000 ] - [ -0.0054016000000000, -0.0000519600000000, 0.0383184900000000 ] - [ -0.0038713500000000, 0.0000353100000000, 0.0383952600000000 ] - [ -0.0054016000000000, 0.0000519600000000, 0.0383184900000000 ] - [ -0.0502336300000000, 0.0665615400000000, 0.0212672900000000 ] - [ -0.0490562400000000, 0.0679050900000000, 0.0255862100000000 ] - [ -0.0488313500000000, 0.0668874200000000, 0.0227451000000000 ] - [ -0.0488841100000000, 0.0667360000000000, 0.0228244000000000 ] - [ 0.0494252300000000, 0.0669356600000000, -0.0222381600000000 ] - [ 0.0480911200000000, 0.0667486600000000, -0.0234470300000000 ] - [ 0.0490425200000000, 0.0669752000000000, -0.0227627100000000 ] - [ 0.0484628000000000, 0.0667682400000000, -0.0229030900000000 ] - [ 0.0494252300000000, -0.0669356600000000, -0.0222381600000000 ] - [ 0.0480911200000000, -0.0667486600000000, -0.0234470300000000 ] - [ 0.0490425200000000, -0.0669752000000000, -0.0227627100000000 ] - [ 0.0484628000000000, -0.0667682400000000, -0.0229030900000000 ] - [ -0.0488313500000000, -0.0668874200000000, 0.0227451000000000 ] - [ -0.0488841100000000, -0.0667360000000000, 0.0228244000000000 ] - [ -0.0502336300000000, -0.0665615400000000, 0.0212672900000000 ] - [ -0.0490562400000000, -0.0679050900000000, 0.0255862100000000 ] - [ 0.0590776700000000, 0.0726335900000000, 0.0237459400000000 ] - [ 0.0476231800000000, 0.0673628100000000, 0.0210335700000000 ] - [ 0.0482953800000000, 0.0675839500000000, 0.0212988300000000 ] - [ 0.0480443500000000, 0.0676500900000000, 0.0212207500000000 ] - [ -0.0488049100000000, 0.0680077000000000, -0.0209391400000000 ] - [ -0.0476746200000000, 0.0678633000000000, -0.0217810000000000 ] - [ -0.0481984700000000, 0.0678215800000000, -0.0207781000000000 ] - [ -0.0480701000000000, 0.0676561800000000, -0.0210687100000000 ] - [ 0.0000449800000000, -0.0001019400000000, -0.0245520300000000 ] - [ 0.0011464900000000, -0.0001577700000000, -0.0243087800000000 ] - [ 0.0000449800000000, 0.0001019400000000, -0.0245520300000000 ] - [ 0.0011464900000000, 0.0001577700000000, -0.0243087800000000 ] - [ -0.0013355000000000, 0.0000000000000000, 0.0271882700000000 ] - [ -0.0002326400000000, 0.0000000000000000, 0.0238558700000000 ] - [ -0.0009796200000000, 0.0000000000000000, 0.0242844700000000 ] - [ -0.0006853600000000, 0.0000000000000000, 0.0242172800000000 ] - [ -0.0029277700000000, 0.0004751800000000, -0.0347276800000000 ] - [ -0.0036427700000000, -0.0026074500000000, -0.0354205300000000 ] - [ -0.0029277700000000, -0.0004751800000000, -0.0347276800000000 ] - [ -0.0036427700000000, 0.0026074500000000, -0.0354205300000000 ] - [ -0.0019591000000000, 0.0000000000000000, 0.0345282100000000 ] - [ 0.0043891700000000, 0.0000000000000000, 0.0346593800000000 ] - [ 0.0032419700000000, 0.0000000000000000, 0.0345308400000000 ] - [ 0.0034403500000000, 0.0000000000000000, 0.0345857900000000 ] - [ 0.0049783100000000, 0.0026803700000000, -0.0088395800000000 ] - [ 0.0063012500000000, -0.0002915000000000, -0.0097148200000000 ] - [ 0.0049783100000000, -0.0026803700000000, -0.0088395800000000 ] - [ 0.0063012500000000, 0.0002915000000000, -0.0097148200000000 ] - [ -0.0038220000000000, 0.0000000000000000, 0.0059901700000000 ] - [ -0.0036902400000000, 0.0000000000000000, 0.0133988500000000 ] - [ -0.0057192100000000, 0.0000000000000000, 0.0094990200000000 ] - [ -0.0057295000000000, 0.0000000000000000, 0.0097329800000000 ]- atom: 21 displacement: [ -0.0099999999940278, 0.0000000000000000, 0.0000003456071207 ] forces: - [ -0.0022209800000000, -0.0514162300000000, -0.0105702600000000 ] - [ -0.0014242100000000, -0.0477202500000000, -0.0072216400000000 ] - [ -0.0012021000000000, -0.0520561700000000, -0.0108376100000000 ] - [ -0.0011566600000000, -0.0519923200000000, -0.0107090800000000 ] - [ 0.0011491200000000, -0.0518321900000000, 0.0106724900000000 ] - [ 0.0011528800000000, -0.0522245000000000, 0.0107142700000000 ] - [ 0.0004490300000000, -0.0512447900000000, 0.0115592200000000 ] - [ 0.0010007200000000, -0.0518502000000000, 0.0104997500000000 ] - [ 0.0004490300000000, 0.0512447900000000, 0.0115592200000000 ] - [ 0.0010007200000000, 0.0518502000000000, 0.0104997500000000 ] - [ 0.0011491200000000, 0.0518321900000000, 0.0106724900000000 ] - [ 0.0011528800000000, 0.0522245000000000, 0.0107142700000000 ] - [ -0.0022209800000000, 0.0514162300000000, -0.0105702600000000 ] - [ -0.0014242100000000, 0.0477202500000000, -0.0072216400000000 ] - [ -0.0012021000000000, 0.0520561700000000, -0.0108376100000000 ] - [ -0.0011566600000000, 0.0519923200000000, -0.0107090800000000 ] - [ 0.0047432900000000, -0.0001899400000000, 0.0157663400000000 ] - [ 0.0036516100000000, -0.0003546800000000, 0.0152787100000000 ] - [ 0.0047432900000000, 0.0001899400000000, 0.0157663400000000 ] - [ 0.0036516100000000, 0.0003546800000000, 0.0152787100000000 ] - [ 0.1199677100000000, 0.0000000000000000, -0.0214724700000000 ] - [ 0.0033064400000000, 0.0000000000000000, -0.0160591300000000 ] - [ 0.0056081400000000, 0.0000000000000000, -0.0162224300000000 ] - [ 0.0048233400000000, 0.0000000000000000, -0.0159768600000000 ] - [ -0.0141631200000000, 0.0000000000000000, -0.0189287600000000 ] - [ -0.0126199700000000, 0.0000000000000000, -0.0110794000000000 ] - [ -0.0042339300000000, 0.0000000000000000, -0.0152359200000000 ] - [ -0.0042852900000000, 0.0000000000000000, -0.0156879600000000 ] - [ -0.0055778500000000, -0.0001149700000000, 0.0162208000000000 ] - [ -0.0046110400000000, 0.0000435100000000, 0.0159982000000000 ] - [ -0.0055778500000000, 0.0001149700000000, 0.0162208000000000 ] - [ -0.0046110400000000, -0.0000435100000000, 0.0159982000000000 ] - [ 0.0481196100000000, -0.0677370900000000, 0.0211093100000000 ] - [ 0.0483703200000000, -0.0676689900000000, 0.0211778600000000 ] - [ 0.0373571500000000, -0.0629526500000000, 0.0188728100000000 ] - [ 0.0487945900000000, -0.0679556800000000, 0.0213620300000000 ] - [ -0.0476120100000000, -0.0673142400000000, -0.0214611800000000 ] - [ -0.0487417800000000, -0.0674533200000000, -0.0206247400000000 ] - [ -0.0482175200000000, -0.0674961800000000, -0.0216222000000000 ] - [ -0.0483457000000000, -0.0676663600000000, -0.0213311400000000 ] - [ -0.0463406900000000, 0.0000000000000000, -0.0408089900000000 ] - [ -0.0011568200000000, 0.0000000000000000, -0.0635785700000000 ] - [ -0.0036218700000000, 0.0000000000000000, -0.0632047600000000 ] - [ -0.0032570300000000, 0.0000000000000000, -0.0631068800000000 ] - [ 0.0038378600000000, 0.0005714800000000, 0.0625223200000000 ] - [ 0.0040192300000000, -0.0003286900000000, 0.0636247900000000 ] - [ 0.0038378600000000, -0.0005714800000000, 0.0625223200000000 ] - [ 0.0040192300000000, 0.0003286900000000, 0.0636247900000000 ] - [ 0.0076945700000000, 0.0000000000000000, -0.0377100900000000 ] - [ -0.0326101000000000, 0.0000000000000000, -0.0559645800000000 ] - [ 0.0050798100000000, 0.0000000000000000, -0.0383367400000000 ] - [ 0.0049224900000000, 0.0000000000000000, -0.0379823300000000 ] - [ -0.0061304800000000, 0.0000405000000000, 0.0381792600000000 ] - [ -0.0046033400000000, 0.0000506300000000, 0.0382587400000000 ] - [ -0.0061304800000000, -0.0000405000000000, 0.0381792600000000 ] - [ -0.0046033400000000, -0.0000506300000000, 0.0382587400000000 ] - [ -0.0473562800000000, 0.0671025000000000, 0.0243788200000000 ] - [ -0.0485620000000000, 0.0657658000000000, 0.0200694400000000 ] - [ -0.0487757500000000, 0.0667785300000000, 0.0228902500000000 ] - [ -0.0487230700000000, 0.0669288700000000, 0.0228107000000000 ] - [ 0.0481869400000000, 0.0667283000000000, -0.0234005500000000 ] - [ 0.0495143800000000, 0.0669172900000000, -0.0221875700000000 ] - [ 0.0485666900000000, 0.0666934000000000, -0.0228742300000000 ] - [ 0.0491428100000000, 0.0668973600000000, -0.0227326300000000 ] - [ 0.0481869400000000, -0.0667283000000000, -0.0234005500000000 ] - [ 0.0495143800000000, -0.0669172900000000, -0.0221875700000000 ] - [ 0.0485666900000000, -0.0666934000000000, -0.0228742300000000 ] - [ 0.0491428100000000, -0.0668973600000000, -0.0227326300000000 ] - [ -0.0487757500000000, -0.0667785300000000, 0.0228902500000000 ] - [ -0.0487230700000000, -0.0669288700000000, 0.0228107000000000 ] - [ -0.0473562800000000, -0.0671025000000000, 0.0243788200000000 ] - [ -0.0485620000000000, -0.0657658000000000, 0.0200694400000000 ] - [ 0.0373571500000000, 0.0629526500000000, 0.0188728100000000 ] - [ 0.0487945900000000, 0.0679556800000000, 0.0213620300000000 ] - [ 0.0481196100000000, 0.0677370900000000, 0.0211093100000000 ] - [ 0.0483703200000000, 0.0676689900000000, 0.0211778600000000 ] - [ -0.0476120100000000, 0.0673142400000000, -0.0214611800000000 ] - [ -0.0487417800000000, 0.0674533200000000, -0.0206247400000000 ] - [ -0.0482175200000000, 0.0674961800000000, -0.0216222000000000 ] - [ -0.0483457000000000, 0.0676663600000000, -0.0213311400000000 ] - [ 0.0015833200000000, 0.0001022700000000, -0.0239033900000000 ] - [ 0.0004796300000000, 0.0001567200000000, -0.0241500500000000 ] - [ 0.0015833200000000, -0.0001022700000000, -0.0239033900000000 ] - [ 0.0004796300000000, -0.0001567200000000, -0.0241500500000000 ] - [ -0.0002847200000000, 0.0000000000000000, 0.0212448800000000 ] - [ -0.0013893100000000, 0.0000000000000000, 0.0246017600000000 ] - [ -0.0006428400000000, 0.0000000000000000, 0.0241760900000000 ] - [ -0.0009379100000000, 0.0000000000000000, 0.0242422800000000 ] - [ -0.0037314900000000, -0.0004720900000000, -0.0344888100000000 ] - [ -0.0030268300000000, 0.0025981900000000, -0.0338088700000000 ] - [ -0.0037314900000000, 0.0004720900000000, -0.0344888100000000 ] - [ -0.0030268300000000, -0.0025981900000000, -0.0338088700000000 ] - [ 0.0086108000000000, 0.0000000000000000, 0.0346343100000000 ] - [ 0.0022713600000000, 0.0000000000000000, 0.0345498900000000 ] - [ 0.0034165600000000, 0.0000000000000000, 0.0346837400000000 ] - [ 0.0032187000000000, 0.0000000000000000, 0.0346320000000000 ] - [ 0.0065134400000000, -0.0026853700000000, -0.0105058900000000 ] - [ 0.0051854100000000, 0.0002938600000000, -0.0096224100000000 ] - [ 0.0065134400000000, 0.0026853700000000, -0.0105058900000000 ] - [ 0.0051854100000000, -0.0002938600000000, -0.0096224100000000 ] - [ -0.0076914100000000, 0.0000000000000000, 0.0133601400000000 ] - [ -0.0077622000000000, 0.0000000000000000, 0.0059588000000000 ] - [ -0.0057657300000000, 0.0000000000000000, 0.0098396100000000 ] - [ -0.0057548400000000, 0.0000000000000000, 0.0096046100000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011414800000000, -0.0521571000000000, -0.0099646200000000 ] - [ -0.0114272500000000, -0.0563898600000000, -0.0072311300000000 ] - [ -0.0012974900000000, -0.0520332800000000, -0.0108287500000000 ] - [ -0.0010236800000000, -0.0518978100000000, -0.0109802700000000 ] - [ 0.0011771500000000, -0.0518448200000000, 0.0108299100000000 ] - [ 0.0012443600000000, -0.0521179800000000, 0.0107886700000000 ] - [ 0.0001187900000000, -0.0500929200000000, 0.0102103200000000 ] - [ 0.0011596800000000, -0.0520323300000000, 0.0109802800000000 ] - [ 0.0022249400000000, 0.0539347600000000, 0.0114497100000000 ] - [ 0.0011958000000000, 0.0520108300000000, 0.0106780700000000 ] - [ 0.0011786100000000, 0.0521975500000000, 0.0108280600000000 ] - [ 0.0011117100000000, 0.0519258700000000, 0.0108681900000000 ] - [ -0.0012148700000000, 0.0518868800000000, -0.0116942000000000 ] - [ 0.0090903000000000, 0.0476539200000000, -0.0144042000000000 ] - [ -0.0010577900000000, 0.0520101000000000, -0.0108279900000000 ] - [ -0.0013333500000000, 0.0521476100000000, -0.0106751500000000 ] - [ 0.0046726200000000, 0.0006191400000000, 0.0156669200000000 ] - [ 0.0039357400000000, 0.0002465100000000, 0.0153428100000000 ] - [ 0.0036536100000000, 0.0006204100000000, 0.0151961700000000 ] - [ 0.0043977500000000, 0.0002457500000000, 0.0155201900000000 ] - [ 0.0050152700000000, -0.1402717400000000, -0.0141273700000000 ] - [ 0.0049918800000000, -0.0011500400000000, -0.0160724400000000 ] - [ 0.0049902700000000, 0.0009848400000000, -0.0160907300000000 ] - [ 0.0049906900000000, 0.0001699400000000, -0.0160879400000000 ] - [ -0.0041693400000000, 0.0018545800000000, -0.0154048800000000 ] - [ -0.0041655400000000, 0.0003122300000000, -0.0153978100000000 ] - [ -0.0041656900000000, 0.0003790800000000, -0.0154312200000000 ] - [ -0.0041651100000000, 0.0004893000000000, -0.0154296100000000 ] - [ -0.0048745500000000, 0.0000401900000000, 0.0161824400000000 ] - [ -0.0050330000000000, 0.0006562800000000, 0.0161333800000000 ] - [ -0.0051078000000000, 0.0000403600000000, 0.0159944800000000 ] - [ -0.0049454200000000, 0.0006573800000000, 0.0160423200000000 ] - [ 0.0483635700000000, -0.0683763200000000, 0.0216349400000000 ] - [ 0.0482145100000000, -0.0678701800000000, 0.0211480800000000 ] - [ 0.0445097000000000, -0.0061173300000000, -0.0134912100000000 ] - [ 0.0479724100000000, -0.0672869700000000, 0.0215008900000000 ] - [ -0.0486351700000000, -0.0673627400000000, -0.0211149700000000 ] - [ -0.0478669200000000, -0.0683376000000000, -0.0225022800000000 ] - [ -0.0479240700000000, -0.0679457100000000, -0.0207622600000000 ] - [ -0.0483929100000000, -0.0679022900000000, -0.0212714400000000 ] - [ -0.0033081100000000, 0.0069963100000000, -0.0631807100000000 ] - [ -0.0034201100000000, 0.0004783200000000, -0.0630695700000000 ] - [ -0.0034257300000000, -0.0003598700000000, -0.0630582800000000 ] - [ -0.0034264500000000, -0.0001842800000000, -0.0630579600000000 ] - [ 0.0032130800000000, 0.0001515500000000, 0.0628879900000000 ] - [ 0.0038758800000000, -0.0000752700000000, 0.0627632700000000 ] - [ 0.0036441200000000, 0.0001514000000000, 0.0632264900000000 ] - [ 0.0029702200000000, -0.0000743300000000, 0.0633520700000000 ] - [ 0.0049951800000000, 0.0002810200000000, -0.0382984300000000 ] - [ 0.0048974000000000, 0.0048351400000000, -0.0384124800000000 ] - [ 0.0050019400000000, -0.0001861800000000, -0.0382881500000000 ] - [ 0.0050028800000000, -0.0005195500000000, -0.0382877700000000 ] - [ -0.0049350100000000, -0.0001498000000000, 0.0386745400000000 ] - [ -0.0049186000000000, 0.0000411600000000, 0.0384086800000000 ] - [ -0.0050683200000000, -0.0001519100000000, 0.0378961000000000 ] - [ -0.0050859900000000, 0.0000414200000000, 0.0381691400000000 ] - [ -0.0491864100000000, 0.0673525800000000, 0.0227277700000000 ] - [ -0.0463231900000000, 0.0679222400000000, 0.0235963500000000 ] - [ -0.0486072000000000, 0.0663885300000000, 0.0228889900000000 ] - [ -0.0489318300000000, 0.0662913800000000, 0.0230501800000000 ] - [ 0.0490141100000000, 0.0666903300000000, -0.0216961700000000 ] - [ 0.0486175100000000, 0.0668479000000000, -0.0227800600000000 ] - [ 0.0487545300000000, 0.0665007700000000, -0.0228048100000000 ] - [ 0.0488123100000000, 0.0667731600000000, -0.0227773300000000 ] - [ 0.0485960400000000, -0.0669721800000000, -0.0239355200000000 ] - [ 0.0489904700000000, -0.0668178500000000, -0.0228536700000000 ] - [ 0.0488549300000000, -0.0671656500000000, -0.0228342900000000 ] - [ 0.0487937900000000, -0.0668922600000000, -0.0228580000000000 ] - [ -0.0489994000000000, -0.0672777400000000, 0.0227479800000000 ] - [ -0.0486762300000000, -0.0673733200000000, 0.0225859400000000 ] - [ -0.0484109800000000, -0.0663126400000000, 0.0229064200000000 ] - [ -0.0513012400000000, -0.0657462100000000, 0.0220363600000000 ] - [ 0.0518537200000000, 0.1271313100000000, 0.0540628700000000 ] - [ 0.0484389500000000, 0.0680301400000000, 0.0208931700000000 ] - [ 0.0480492300000000, 0.0669427200000000, 0.0207788700000000 ] - [ 0.0482001500000000, 0.0674493600000000, 0.0212509000000000 ] - [ -0.0477789200000000, 0.0679522000000000, -0.0212807900000000 ] - [ -0.0485483200000000, 0.0669760800000000, -0.0198954700000000 ] - [ -0.0484922900000000, 0.0673699300000000, -0.0216392500000000 ] - [ -0.0480239100000000, 0.0674171600000000, -0.0211298200000000 ] - [ 0.0025081200000000, 0.0013460400000000, -0.0229381000000000 ] - [ 0.0005755100000000, 0.0002469700000000, -0.0241385800000000 ] - [ -0.0008808000000000, 0.0013597300000000, -0.0255208600000000 ] - [ 0.0010505000000000, 0.0002488600000000, -0.0243213300000000 ] - [ -0.0007940200000000, -0.0045881600000000, 0.0242644700000000 ] - [ -0.0008090900000000, -0.0009962400000000, 0.0242276500000000 ] - [ -0.0008118400000000, 0.0007179200000000, 0.0242291400000000 ] - [ -0.0008113400000000, 0.0003423700000000, 0.0242291800000000 ] - [ -0.0032624800000000, 0.0000330400000000, -0.0346635300000000 ] - [ -0.0051727000000000, 0.0025136800000000, -0.0361707600000000 ] - [ -0.0033966100000000, 0.0000300600000000, -0.0345536900000000 ] - [ -0.0014725100000000, 0.0025402300000000, -0.0330444800000000 ] - [ 0.0033289400000000, -0.0007812300000000, 0.0346032300000000 ] - [ 0.0033298600000000, -0.0001945900000000, 0.0346046900000000 ] - [ 0.0033291800000000, 0.0004455100000000, 0.0346089000000000 ] - [ 0.0033293100000000, 0.0001680100000000, 0.0346085600000000 ] - [ 0.0081134100000000, 0.0020625400000000, -0.0112817200000000 ] - [ 0.0054155700000000, 0.0002022400000000, -0.0098615800000000 ] - [ 0.0033516300000000, 0.0020826300000000, -0.0080548100000000 ] - [ 0.0060722000000000, 0.0001998000000000, -0.0094750400000000 ] - [ -0.0057474700000000, 0.0006300400000000, 0.0096698700000000 ] - [ -0.0057367700000000, 0.0003314900000000, 0.0096693700000000 ] - [ -0.0057430100000000, 0.0001947200000000, 0.0096696500000000 ] - [ -0.0057417000000000, 0.0002148000000000, 0.0096688700000000 ]- atom: 21 displacement: [ -0.0016342204224200, 0.0000000000000000, 0.0098655625085925 ] forces: - [ -0.0016797800000000, -0.0512100100000000, -0.0097982300000000 ] - [ -0.0090830100000000, -0.0508106100000000, -0.0062606600000000 ] - [ -0.0011087600000000, -0.0520759200000000, -0.0106948800000000 ] - [ -0.0018695100000000, -0.0520044900000000, -0.0105215800000000 ] - [ 0.0012061200000000, -0.0513426400000000, 0.0107689800000000 ] - [ 0.0012286400000000, -0.0521495700000000, 0.0107662900000000 ] - [ 0.0007604400000000, -0.0514039800000000, 0.0124644700000000 ] - [ 0.0015284600000000, -0.0517874800000000, 0.0103227700000000 ] - [ 0.0007604400000000, 0.0514039800000000, 0.0124644700000000 ] - [ 0.0015284600000000, 0.0517874800000000, 0.0103227700000000 ] - [ 0.0012061200000000, 0.0513426400000000, 0.0107689800000000 ] - [ 0.0012286400000000, 0.0521495700000000, 0.0107662900000000 ] - [ -0.0016797800000000, 0.0512100100000000, -0.0097982300000000 ] - [ -0.0090830100000000, 0.0508106100000000, -0.0062606600000000 ] - [ -0.0011087600000000, 0.0520759200000000, -0.0106948800000000 ] - [ -0.0018695100000000, 0.0520044900000000, -0.0105215800000000 ] - [ 0.0043601500000000, 0.0002015200000000, 0.0162209100000000 ] - [ 0.0040712800000000, -0.0001117200000000, 0.0153951100000000 ] - [ 0.0043601500000000, -0.0002015200000000, 0.0162209100000000 ] - [ 0.0040712800000000, 0.0001117200000000, 0.0153951100000000 ] - [ 0.0281397400000000, 0.0000000000000000, -0.1510451900000000 ] - [ 0.0047043000000000, 0.0000000000000000, -0.0202487700000000 ] - [ 0.0052184500000000, 0.0000000000000000, -0.0187290300000000 ] - [ 0.0048539300000000, 0.0000000000000000, -0.0158617200000000 ] - [ -0.0089082000000000, 0.0000000000000000, -0.0266500900000000 ] - [ -0.0017260000000000, 0.0000000000000000, -0.0273389400000000 ] - [ -0.0039620900000000, 0.0000000000000000, -0.0152147300000000 ] - [ -0.0044567900000000, 0.0000000000000000, -0.0156432100000000 ] - [ -0.0052174800000000, 0.0000737100000000, 0.0163010400000000 ] - [ -0.0048387900000000, 0.0000529900000000, 0.0166834800000000 ] - [ -0.0052174800000000, -0.0000737100000000, 0.0163010400000000 ] - [ -0.0048387900000000, -0.0000529900000000, 0.0166834800000000 ] - [ 0.0482105200000000, -0.0684932000000000, 0.0224948400000000 ] - [ 0.0482811900000000, -0.0676050700000000, 0.0210873500000000 ] - [ 0.0499269500000000, -0.0996816600000000, 0.0490463800000000 ] - [ 0.0485663600000000, -0.0679936900000000, 0.0216391300000000 ] - [ -0.0482983300000000, -0.0675998400000000, -0.0215255300000000 ] - [ -0.0480225000000000, -0.0673949800000000, -0.0217956700000000 ] - [ -0.0483813400000000, -0.0676706200000000, -0.0214816500000000 ] - [ -0.0479787100000000, -0.0675633500000000, -0.0216724300000000 ] - [ -0.0354056500000000, 0.0000000000000000, -0.0216407500000000 ] - [ -0.0055359800000000, 0.0000000000000000, -0.0604383800000000 ] - [ -0.0039417300000000, 0.0000000000000000, -0.0628636600000000 ] - [ -0.0031501100000000, 0.0000000000000000, -0.0630261300000000 ] - [ 0.0032956400000000, 0.0003816500000000, 0.0626823400000000 ] - [ 0.0038206500000000, 0.0002908600000000, 0.0630433800000000 ] - [ 0.0032956400000000, -0.0003816500000000, 0.0626823400000000 ] - [ 0.0038206500000000, -0.0002908600000000, 0.0630433800000000 ] - [ 0.0075382200000000, 0.0000000000000000, -0.0357120700000000 ] - [ 0.0172209900000000, 0.0000000000000000, -0.0077559800000000 ] - [ 0.0048941700000000, 0.0000000000000000, -0.0383294300000000 ] - [ 0.0053511400000000, 0.0000000000000000, -0.0378431800000000 ] - [ -0.0052095600000000, 0.0003987500000000, 0.0378672900000000 ] - [ -0.0049816800000000, 0.0001126600000000, 0.0381253700000000 ] - [ -0.0052095600000000, -0.0003987500000000, 0.0378672900000000 ] - [ -0.0049816800000000, -0.0001126600000000, 0.0381253700000000 ] - [ -0.0482225800000000, 0.0670187700000000, 0.0242738300000000 ] - [ -0.0468720100000000, 0.0671008000000000, 0.0253652800000000 ] - [ -0.0490223900000000, 0.0668518000000000, 0.0227158000000000 ] - [ -0.0484964200000000, 0.0667521800000000, 0.0227299400000000 ] - [ 0.0486928700000000, 0.0667604600000000, -0.0238466500000000 ] - [ 0.0489581200000000, 0.0665951200000000, -0.0225066000000000 ] - [ 0.0485666500000000, 0.0666565100000000, -0.0232892200000000 ] - [ 0.0488631300000000, 0.0670297800000000, -0.0227687200000000 ] - [ 0.0486928700000000, -0.0667604600000000, -0.0238466500000000 ] - [ 0.0489581200000000, -0.0665951200000000, -0.0225066000000000 ] - [ 0.0485666500000000, -0.0666565100000000, -0.0232892200000000 ] - [ 0.0488631300000000, -0.0670297800000000, -0.0227687200000000 ] - [ -0.0490223900000000, -0.0668518000000000, 0.0227158000000000 ] - [ -0.0484964200000000, -0.0667521800000000, 0.0227299400000000 ] - [ -0.0482225800000000, -0.0670187700000000, 0.0242738300000000 ] - [ -0.0468720100000000, -0.0671008000000000, 0.0253652800000000 ] - [ 0.0499269500000000, 0.0996816600000000, 0.0490463800000000 ] - [ 0.0485663600000000, 0.0679936900000000, 0.0216391300000000 ] - [ 0.0482105200000000, 0.0684932000000000, 0.0224948400000000 ] - [ 0.0482811900000000, 0.0676050700000000, 0.0210873500000000 ] - [ -0.0482983300000000, 0.0675998400000000, -0.0215255300000000 ] - [ -0.0480225000000000, 0.0673949800000000, -0.0217956700000000 ] - [ -0.0483813400000000, 0.0676706200000000, -0.0214816500000000 ] - [ -0.0479787100000000, 0.0675633500000000, -0.0216724300000000 ] - [ 0.0025783000000000, 0.0008566400000000, -0.0226948300000000 ] - [ 0.0004083500000000, -0.0001326800000000, -0.0240845600000000 ] - [ 0.0025783000000000, -0.0008566400000000, -0.0226948300000000 ] - [ 0.0004083500000000, 0.0001326800000000, -0.0240845600000000 ] - [ 0.0034521800000000, 0.0000000000000000, 0.0288919700000000 ] - [ -0.0015115500000000, 0.0000000000000000, 0.0240378500000000 ] - [ -0.0001437300000000, 0.0000000000000000, 0.0246780000000000 ] - [ -0.0011357200000000, 0.0000000000000000, 0.0243633400000000 ] - [ -0.0034403900000000, -0.0006437500000000, -0.0345688400000000 ] - [ -0.0044416500000000, -0.0007721700000000, -0.0371222700000000 ] - [ -0.0034403900000000, 0.0006437500000000, -0.0345688400000000 ] - [ -0.0044416500000000, 0.0007721700000000, -0.0371222700000000 ] - [ 0.0041454200000000, 0.0000000000000000, 0.0390051800000000 ] - [ 0.0032371300000000, 0.0000000000000000, 0.0357036600000000 ] - [ 0.0034000500000000, 0.0000000000000000, 0.0346364900000000 ] - [ 0.0033344300000000, 0.0000000000000000, 0.0345146800000000 ] - [ 0.0075511100000000, -0.0017078800000000, -0.0118556800000000 ] - [ 0.0053013100000000, -0.0004351500000000, -0.0099175300000000 ] - [ 0.0075511100000000, 0.0017078800000000, -0.0118556800000000 ] - [ 0.0053013100000000, 0.0004351500000000, -0.0099175300000000 ] - [ -0.0071211100000000, 0.0000000000000000, 0.0137807600000000 ] - [ -0.0049485900000000, 0.0000000000000000, 0.0123266000000000 ] - [ -0.0056012200000000, 0.0000000000000000, 0.0097321400000000 ] - [ -0.0059644200000000, 0.0000000000000000, 0.0094937400000000 ]- atom: 21 displacement: [ 0.0016342204224200, 0.0000000000000000, -0.0098655625085925 ] forces: - [ -0.0006847200000000, -0.0528267000000000, -0.0118482800000000 ] - [ 0.0067616700000000, -0.0532753200000000, -0.0154019700000000 ] - [ -0.0012470700000000, -0.0519687300000000, -0.0109627100000000 ] - [ -0.0004851700000000, -0.0520403900000000, -0.0111356600000000 ] - [ 0.0011484100000000, -0.0527050100000000, 0.0108928000000000 ] - [ 0.0011271000000000, -0.0518968800000000, 0.0108924600000000 ] - [ 0.0015881200000000, -0.0526470200000000, 0.0091806400000000 ] - [ 0.0008323700000000, -0.0522507700000000, 0.0113285000000000 ] - [ 0.0015881200000000, 0.0526470200000000, 0.0091806400000000 ] - [ 0.0008323700000000, 0.0522507700000000, 0.0113285000000000 ] - [ 0.0011484100000000, 0.0527050100000000, 0.0108928000000000 ] - [ 0.0011271000000000, 0.0518968800000000, 0.0108924600000000 ] - [ -0.0006847200000000, 0.0528267000000000, -0.0118482800000000 ] - [ 0.0067616700000000, 0.0532753200000000, -0.0154019700000000 ] - [ -0.0012470700000000, 0.0519687300000000, -0.0109627100000000 ] - [ -0.0004851700000000, 0.0520403900000000, -0.0111356600000000 ] - [ 0.0039683200000000, -0.0001995000000000, 0.0146405400000000 ] - [ 0.0042609700000000, 0.0001097400000000, 0.0154655100000000 ] - [ 0.0039683200000000, 0.0001995000000000, 0.0146405400000000 ] - [ 0.0042609700000000, -0.0001097400000000, 0.0154655100000000 ] - [ -0.0169444100000000, -0.0000000000000000, 0.1188405900000000 ] - [ 0.0052777200000000, -0.0000000000000000, -0.0119105500000000 ] - [ 0.0047617800000000, -0.0000000000000000, -0.0134494700000000 ] - [ 0.0051267100000000, -0.0000000000000000, -0.0163128700000000 ] - [ 0.0005431900000000, -0.0000000000000000, -0.0041896000000000 ] - [ -0.0065867800000000, -0.0000000000000000, -0.0035160900000000 ] - [ -0.0043688900000000, -0.0000000000000000, -0.0156460800000000 ] - [ -0.0038739600000000, -0.0000000000000000, -0.0152155500000000 ] - [ -0.0047654100000000, -0.0000735900000000, 0.0158751800000000 ] - [ -0.0051393100000000, -0.0000513300000000, 0.0154914600000000 ] - [ -0.0047654100000000, 0.0000735900000000, 0.0158751800000000 ] - [ -0.0051393100000000, 0.0000513300000000, 0.0154914600000000 ] - [ 0.0481988100000000, -0.0668181400000000, 0.0199134700000000 ] - [ 0.0481337400000000, -0.0677142500000000, 0.0213114000000000 ] - [ 0.0463978500000000, -0.0345716900000000, -0.0071341900000000 ] - [ 0.0478505500000000, -0.0673250900000000, 0.0207542100000000 ] - [ -0.0481197500000000, -0.0677196500000000, -0.0208716200000000 ] - [ -0.0483928900000000, -0.0679230200000000, -0.0206034000000000 ] - [ -0.0480354900000000, -0.0676464500000000, -0.0209186000000000 ] - [ -0.0484378100000000, -0.0677583000000000, -0.0207265800000000 ] - [ 0.0271184400000000, -0.0000000000000000, -0.1036894800000000 ] - [ -0.0013142200000000, -0.0000000000000000, -0.0656921300000000 ] - [ -0.0029115300000000, -0.0000000000000000, -0.0632519200000000 ] - [ -0.0037023600000000, -0.0000000000000000, -0.0630905300000000 ] - [ 0.0035589300000000, -0.0003826900000000, 0.0634325200000000 ] - [ 0.0030304800000000, -0.0002932900000000, 0.0630727200000000 ] - [ 0.0035589300000000, 0.0003826900000000, 0.0634325200000000 ] - [ 0.0030304800000000, 0.0002932900000000, 0.0630727200000000 ] - [ 0.0024514400000000, -0.0000000000000000, -0.0408866400000000 ] - [ -0.0068338700000000, -0.0000000000000000, -0.0686608300000000 ] - [ 0.0051098300000000, -0.0000000000000000, -0.0382471600000000 ] - [ 0.0046547300000000, -0.0000000000000000, -0.0387315100000000 ] - [ -0.0047952600000000, -0.0003965700000000, 0.0387054300000000 ] - [ -0.0050228500000000, -0.0001132200000000, 0.0384519800000000 ] - [ -0.0047952600000000, 0.0003965700000000, 0.0387054300000000 ] - [ -0.0050228500000000, 0.0001132200000000, 0.0384519800000000 ] - [ -0.0493553300000000, 0.0666422200000000, 0.0213749800000000 ] - [ -0.0507424400000000, 0.0665705300000000, 0.0202878800000000 ] - [ -0.0485838600000000, 0.0668142200000000, 0.0229204900000000 ] - [ -0.0491114500000000, 0.0669134500000000, 0.0229045500000000 ] - [ 0.0489166200000000, 0.0669062400000000, -0.0217885500000000 ] - [ 0.0486514500000000, 0.0670701800000000, -0.0231241000000000 ] - [ 0.0490426800000000, 0.0670108000000000, -0.0223469500000000 ] - [ 0.0487440700000000, 0.0666364300000000, -0.0228654200000000 ] - [ 0.0489166200000000, -0.0669062400000000, -0.0217885500000000 ] - [ 0.0486514500000000, -0.0670701800000000, -0.0231241000000000 ] - [ 0.0490426800000000, -0.0670108000000000, -0.0223469500000000 ] - [ 0.0487440700000000, -0.0666364300000000, -0.0228654200000000 ] - [ -0.0485838600000000, -0.0668142200000000, 0.0229204900000000 ] - [ -0.0491114500000000, -0.0669134500000000, 0.0229045500000000 ] - [ -0.0493553300000000, -0.0666422200000000, 0.0213749800000000 ] - [ -0.0507424400000000, -0.0665705300000000, 0.0202878800000000 ] - [ 0.0463978500000000, 0.0345716900000000, -0.0071341900000000 ] - [ 0.0478505500000000, 0.0673250900000000, 0.0207542100000000 ] - [ 0.0481988100000000, 0.0668181400000000, 0.0199134700000000 ] - [ 0.0481337400000000, 0.0677142500000000, 0.0213114000000000 ] - [ -0.0481197500000000, 0.0677196500000000, -0.0208716200000000 ] - [ -0.0483928900000000, 0.0679230200000000, -0.0206034000000000 ] - [ -0.0480354900000000, 0.0676464500000000, -0.0209186000000000 ] - [ -0.0484378100000000, 0.0677583000000000, -0.0207265800000000 ] - [ -0.0009487600000000, -0.0008606800000000, -0.0257667300000000 ] - [ 0.0012174000000000, 0.0001320500000000, -0.0243753400000000 ] - [ -0.0009487600000000, 0.0008606800000000, -0.0257667300000000 ] - [ 0.0012174000000000, -0.0001320500000000, -0.0243753400000000 ] - [ -0.0051218800000000, -0.0000000000000000, 0.0195232200000000 ] - [ -0.0001129200000000, -0.0000000000000000, 0.0244168500000000 ] - [ -0.0014797800000000, -0.0000000000000000, 0.0237811400000000 ] - [ -0.0004872700000000, -0.0000000000000000, 0.0240956300000000 ] - [ -0.0032199900000000, 0.0006443300000000, -0.0346462200000000 ] - [ -0.0022227400000000, 0.0007896600000000, -0.0320986000000000 ] - [ -0.0032199900000000, -0.0006443300000000, -0.0346462200000000 ] - [ -0.0022227400000000, -0.0007896600000000, -0.0320986000000000 ] - [ 0.0025192800000000, -0.0000000000000000, 0.0302576900000000 ] - [ 0.0034226400000000, -0.0000000000000000, 0.0335118800000000 ] - [ 0.0032584700000000, -0.0000000000000000, 0.0345796000000000 ] - [ 0.0033245100000000, -0.0000000000000000, 0.0347030800000000 ] - [ 0.0039375800000000, 0.0017207200000000, -0.0074867100000000 ] - [ 0.0061844400000000, 0.0004369800000000, -0.0094184200000000 ] - [ 0.0039375800000000, -0.0017207200000000, -0.0074867100000000 ] - [ 0.0061844400000000, -0.0004369800000000, -0.0094184200000000 ] - [ -0.0043756400000000, -0.0000000000000000, 0.0055673200000000 ] - [ -0.0065339400000000, -0.0000000000000000, 0.0070084200000000 ] - [ -0.0058841400000000, -0.0000000000000000, 0.0096074800000000 ] - [ -0.0055196600000000, -0.0000000000000000, 0.0098441600000000 ]- atom: 33 displacement: [ 0.0099999999940278, 0.0000000000000000, -0.0000003456071207 ] forces: - [ -0.0014895700000000, -0.0520960400000000, -0.0109065400000000 ] - [ -0.0004525900000000, -0.0519654600000000, -0.0109809900000000 ] - [ -0.0014739800000000, -0.0520471500000000, -0.0107862400000000 ] - [ 0.0008964900000000, -0.0535602700000000, -0.0137237200000000 ] - [ 0.0021934000000000, -0.0523555300000000, 0.0100660100000000 ] - [ 0.0007743400000000, -0.0518799600000000, 0.0106290500000000 ] - [ 0.0012151500000000, -0.0515745000000000, 0.0105172500000000 ] - [ 0.0010713400000000, -0.0521045500000000, 0.0107407800000000 ] - [ 0.0012586200000000, 0.0519653100000000, 0.0108982500000000 ] - [ 0.0009240700000000, 0.0520399700000000, 0.0108668700000000 ] - [ 0.0013506600000000, 0.0511170200000000, 0.0121226800000000 ] - [ 0.0008866000000000, 0.0520327700000000, 0.0108692400000000 ] - [ -0.0012274000000000, 0.0520820400000000, -0.0107885500000000 ] - [ -0.0010691200000000, 0.0518838800000000, -0.0109028300000000 ] - [ -0.0017511700000000, 0.0517785700000000, -0.0115827600000000 ] - [ 0.0603905600000000, 0.0316788700000000, -0.0379721500000000 ] - [ 0.0046329600000000, -0.0000960100000000, 0.0156509300000000 ] - [ 0.0036851000000000, -0.0001270200000000, 0.0153937900000000 ] - [ 0.0044042800000000, -0.0002115900000000, 0.0157201100000000 ] - [ 0.0038947900000000, -0.0001205900000000, 0.0153429900000000 ] - [ 0.0050782000000000, 0.0001554000000000, -0.0160608600000000 ] - [ 0.0048278600000000, 0.0000074000000000, -0.0160401600000000 ] - [ 0.0158393700000000, -0.0035542200000000, -0.0125800800000000 ] - [ 0.0044045100000000, -0.0002285100000000, -0.0158271300000000 ] - [ -0.0041499900000000, 0.0001733100000000, -0.0152173900000000 ] - [ -0.0042796500000000, -0.0001178100000000, -0.0157273600000000 ] - [ -0.0056151900000000, -0.0003587200000000, -0.0158263400000000 ] - [ -0.0045287000000000, 0.0024819100000000, -0.0172927200000000 ] - [ -0.0055857000000000, 0.0004247400000000, 0.0158980900000000 ] - [ -0.0044554500000000, -0.0003422600000000, 0.0163642500000000 ] - [ -0.0049817500000000, -0.0002839400000000, 0.0159136200000000 ] - [ -0.0048534300000000, 0.0001842000000000, 0.0163441400000000 ] - [ -0.0563777900000000, -0.0463035100000000, 0.0428143300000000 ] - [ 0.0503020100000000, -0.0677020300000000, 0.0205899300000000 ] - [ 0.0478246400000000, -0.0676810500000000, 0.0215567900000000 ] - [ 0.0483720400000000, -0.0676819300000000, 0.0211649300000000 ] - [ -0.0475398100000000, -0.0678961100000000, -0.0210986900000000 ] - [ -0.0482783900000000, -0.0676998100000000, -0.0213644200000000 ] - [ -0.0475426600000000, -0.0667949500000000, -0.0207220600000000 ] - [ -0.0482779000000000, -0.0676755400000000, -0.0213224900000000 ] - [ -0.0035979000000000, -0.0002681500000000, -0.0631248400000000 ] - [ -0.0031947800000000, 0.0000136200000000, -0.0630739200000000 ] - [ -0.0010800900000000, 0.0038585200000000, -0.0683074600000000 ] - [ -0.0027697100000000, -0.0002329900000000, -0.0624495200000000 ] - [ 0.0040898400000000, -0.0001654300000000, 0.0622863700000000 ] - [ 0.0040222500000000, 0.0001475200000000, 0.0634907200000000 ] - [ 0.0034758800000000, 0.0002016800000000, 0.0628578700000000 ] - [ 0.0037159300000000, -0.0001519800000000, 0.0631623500000000 ] - [ 0.0051198800000000, -0.0000370200000000, -0.0383772700000000 ] - [ 0.0048138000000000, 0.0003058400000000, -0.0382461500000000 ] - [ 0.0051554200000000, 0.0001138900000000, -0.0383244000000000 ] - [ 0.0056660200000000, -0.0034352900000000, -0.0331276700000000 ] - [ -0.0059089200000000, -0.0000379500000000, 0.0379618400000000 ] - [ -0.0045115600000000, -0.0000757800000000, 0.0384981700000000 ] - [ -0.0055050600000000, 0.0000420900000000, 0.0382414500000000 ] - [ -0.0046038700000000, 0.0001273300000000, 0.0385025100000000 ] - [ -0.0484283300000000, 0.0665735900000000, 0.0229616900000000 ] - [ -0.0488974800000000, 0.0671768200000000, 0.0227140400000000 ] - [ -0.0483427300000000, 0.0672171300000000, 0.0226730800000000 ] - [ -0.0487427000000000, 0.0658164300000000, 0.0231328700000000 ] - [ 0.0483518000000000, 0.0665289300000000, -0.0230140100000000 ] - [ 0.0489902300000000, 0.0668719000000000, -0.0227744100000000 ] - [ 0.0481164400000000, 0.0667638800000000, -0.0231063900000000 ] - [ 0.0492950200000000, 0.0668681800000000, -0.0226930500000000 ] - [ 0.0485892600000000, -0.0668567200000000, -0.0227329200000000 ] - [ 0.0492709900000000, -0.0667622900000000, -0.0226898600000000 ] - [ 0.0485119000000000, -0.0666589300000000, -0.0229166000000000 ] - [ 0.0492824100000000, -0.0670762900000000, -0.0226646500000000 ] - [ -0.0452759100000000, -0.0663388400000000, 0.0245393000000000 ] - [ -0.0391482000000000, -0.0675833300000000, 0.0231827900000000 ] - [ -0.0487327500000000, -0.0668541900000000, 0.0228655200000000 ] - [ -0.0488225400000000, -0.0667962000000000, 0.0228294900000000 ] - [ 0.0464899600000000, 0.0673303200000000, 0.0212984700000000 ] - [ 0.0484462200000000, 0.0677433900000000, 0.0211104000000000 ] - [ 0.0460049100000000, 0.0688789700000000, 0.0197043500000000 ] - [ 0.0484896200000000, 0.0677590500000000, 0.0211424500000000 ] - [ -0.0481192400000000, 0.0677225200000000, -0.0211750000000000 ] - [ -0.0480396400000000, 0.0673650500000000, -0.0214175800000000 ] - [ -0.0476328600000000, 0.0674867000000000, -0.0209399100000000 ] - [ -0.0485956300000000, 0.0681307800000000, -0.0217044600000000 ] - [ 0.0030272000000000, -0.0013689200000000, -0.0224093500000000 ] - [ 0.0001874900000000, -0.0005512600000000, -0.0235706100000000 ] - [ 0.0011184500000000, -0.0004970600000000, -0.0243060700000000 ] - [ 0.0004960300000000, 0.0002215000000000, -0.0241508500000000 ] - [ -0.0006243300000000, 0.0002744700000000, 0.0241600900000000 ] - [ -0.0009574800000000, -0.0000228000000000, 0.0242259300000000 ] - [ 0.0030952300000000, 0.0039937600000000, 0.0276542200000000 ] - [ -0.0017758100000000, 0.0004248000000000, 0.0248098700000000 ] - [ -0.0040184500000000, 0.0002572100000000, -0.0344728300000000 ] - [ 0.0037742200000000, 0.0042540500000000, -0.0299913400000000 ] - [ -0.0034959600000000, -0.0001504800000000, -0.0345854700000000 ] - [ -0.0027770900000000, 0.0004291300000000, -0.0343644800000000 ] - [ 0.0034428100000000, 0.0001153300000000, 0.0347145100000000 ] - [ 0.0031690100000000, 0.0000093000000000, 0.0345808200000000 ] - [ 0.0046755500000000, -0.0000163300000000, 0.0346330000000000 ] - [ 0.0028936600000000, 0.0000089800000000, 0.0344382000000000 ] - [ 0.0091657900000000, -0.0036569800000000, -0.0132530600000000 ] - [ 0.0047311400000000, -0.0006628500000000, -0.0103492600000000 ] - [ 0.0059894700000000, -0.0005859800000000, -0.0096999600000000 ] - [ 0.0054186400000000, 0.0001670200000000, -0.0097563300000000 ] - [ -0.0056441700000000, 0.0000759000000000, 0.0097863000000000 ] - [ -0.0058320100000000, -0.0000477800000000, 0.0096518500000000 ] - [ -0.0060973300000000, 0.0001819200000000, 0.0103954200000000 ] - [ -0.0062067200000000, -0.0001119600000000, 0.0088231900000000 ]- atom: 33 displacement: [ -0.0099999999940278, 0.0000000000000000, 0.0000003456071207 ] forces: - [ -0.0008662100000000, -0.0519479200000000, -0.0107490800000000 ] - [ -0.0018989300000000, -0.0520784600000000, -0.0106758300000000 ] - [ -0.0008814300000000, -0.0519931100000000, -0.0108711000000000 ] - [ -0.0032280800000000, -0.0505065300000000, -0.0079621600000000 ] - [ 0.0001759300000000, -0.0516971400000000, 0.0115845400000000 ] - [ 0.0015842000000000, -0.0521663600000000, 0.0110319200000000 ] - [ 0.0011401700000000, -0.0524653800000000, 0.0111332400000000 ] - [ 0.0012842700000000, -0.0519395500000000, 0.0109173500000000 ] - [ 0.0010960400000000, 0.0520771200000000, 0.0107586000000000 ] - [ 0.0014307500000000, 0.0520029400000000, 0.0107915800000000 ] - [ 0.0010044500000000, 0.0529143000000000, 0.0095286400000000 ] - [ 0.0014703200000000, 0.0520101000000000, 0.0107847600000000 ] - [ -0.0011284700000000, 0.0519623800000000, -0.0108697200000000 ] - [ -0.0012787600000000, 0.0521585200000000, -0.0107577100000000 ] - [ -0.0006216200000000, 0.0522667600000000, -0.0100727300000000 ] - [ -0.0603932100000000, 0.0714437900000000, 0.0147305500000000 ] - [ 0.0036961500000000, 0.0000935200000000, 0.0152142500000000 ] - [ 0.0046468000000000, 0.0001255800000000, 0.0154672900000000 ] - [ 0.0039266700000000, 0.0002125900000000, 0.0151433800000000 ] - [ 0.0044373300000000, 0.0001204900000000, 0.0155184500000000 ] - [ 0.0049024900000000, -0.0001590100000000, -0.0161016200000000 ] - [ 0.0051535100000000, -0.0000071400000000, -0.0161355100000000 ] - [ -0.0058813100000000, 0.0037870500000000, -0.0197515200000000 ] - [ 0.0055755200000000, 0.0002379200000000, -0.0163583400000000 ] - [ -0.0041800500000000, -0.0001741400000000, -0.0156431700000000 ] - [ -0.0040514000000000, 0.0001195600000000, -0.0151318200000000 ] - [ -0.0027234200000000, 0.0003564300000000, -0.0150445600000000 ] - [ -0.0037785000000000, -0.0024641500000000, -0.0135916200000000 ] - [ -0.0043927800000000, -0.0004313500000000, 0.0162769500000000 ] - [ -0.0055230200000000, 0.0003395100000000, 0.0158120800000000 ] - [ -0.0050010300000000, 0.0002844100000000, 0.0162611300000000 ] - [ -0.0051293000000000, -0.0001848100000000, 0.0158332400000000 ] - [ 0.1503253600000000, -0.0885066700000000, 0.0012474000000000 ] - [ 0.0461129200000000, -0.0676234300000000, 0.0217997500000000 ] - [ 0.0485800200000000, -0.0676145800000000, 0.0208341900000000 ] - [ 0.0480425200000000, -0.0676373200000000, 0.0212347000000000 ] - [ -0.0488737500000000, -0.0674231800000000, -0.0212977800000000 ] - [ -0.0481392100000000, -0.0676178000000000, -0.0210352600000000 ] - [ -0.0488765700000000, -0.0685265000000000, -0.0216744600000000 ] - [ -0.0481387600000000, -0.0676432100000000, -0.0210743700000000 ] - [ -0.0032531000000000, 0.0002696600000000, -0.0629927900000000 ] - [ -0.0036571700000000, -0.0000143300000000, -0.0630430300000000 ] - [ -0.0057546600000000, -0.0038737800000000, -0.0577796800000000 ] - [ -0.0040903400000000, 0.0002274900000000, -0.0636556300000000 ] - [ 0.0027596700000000, 0.0001668900000000, 0.0638297700000000 ] - [ 0.0028277700000000, -0.0001431400000000, 0.0626160500000000 ] - [ 0.0033767200000000, -0.0002011700000000, 0.0632575500000000 ] - [ 0.0031343300000000, 0.0001531700000000, 0.0629525200000000 ] - [ 0.0048846000000000, 0.0000369000000000, -0.0381992100000000 ] - [ 0.0051912000000000, -0.0003053700000000, -0.0383309900000000 ] - [ 0.0048531800000000, -0.0001122100000000, -0.0382538000000000 ] - [ 0.0043080700000000, 0.0034223800000000, -0.0434244900000000 ] - [ -0.0040905100000000, 0.0000393300000000, 0.0386058000000000 ] - [ -0.0054902900000000, 0.0000771500000000, 0.0380785900000000 ] - [ -0.0044982000000000, -0.0000410200000000, 0.0383324500000000 ] - [ -0.0053998700000000, -0.0001279900000000, 0.0380726400000000 ] - [ -0.0491802400000000, 0.0670908500000000, 0.0226743100000000 ] - [ -0.0487126100000000, 0.0664854600000000, 0.0229236900000000 ] - [ -0.0492597900000000, 0.0664483700000000, 0.0229683000000000 ] - [ -0.0488646400000000, 0.0678429400000000, 0.0225109400000000 ] - [ 0.0492538300000000, 0.0671365100000000, -0.0226220700000000 ] - [ 0.0486169400000000, 0.0667945400000000, -0.0228621600000000 ] - [ 0.0494914300000000, 0.0669003000000000, -0.0225271300000000 ] - [ 0.0483102400000000, 0.0667978100000000, -0.0229407200000000 ] - [ 0.0490199700000000, -0.0668077700000000, -0.0229044500000000 ] - [ 0.0483369300000000, -0.0669023600000000, -0.0229460600000000 ] - [ 0.0490956700000000, -0.0670064600000000, -0.0227177900000000 ] - [ 0.0483242300000000, -0.0665885400000000, -0.0229697100000000 ] - [ -0.0523372500000000, -0.0673257200000000, 0.0210929100000000 ] - [ -0.0583211700000000, -0.0660935400000000, 0.0224394800000000 ] - [ -0.0488734400000000, -0.0668111400000000, 0.0227709000000000 ] - [ -0.0487854300000000, -0.0668687500000000, 0.0228071100000000 ] - [ 0.0499268900000000, 0.0679714100000000, 0.0211138800000000 ] - [ 0.0479699100000000, 0.0675761100000000, 0.0212890100000000 ] - [ 0.0504227800000000, 0.0665053600000000, 0.0226812000000000 ] - [ 0.0479280600000000, 0.0675577700000000, 0.0212580100000000 ] - [ -0.0482938900000000, 0.0675972800000000, -0.0212232100000000 ] - [ -0.0483740600000000, 0.0679541000000000, -0.0209815000000000 ] - [ -0.0487839200000000, 0.0678324400000000, -0.0214564800000000 ] - [ -0.0478123200000000, 0.0671917100000000, -0.0207024900000000 ] - [ -0.0013999200000000, 0.0014186500000000, -0.0260966300000000 ] - [ 0.0014343800000000, 0.0005412000000000, -0.0248811100000000 ] - [ 0.0004998800000000, 0.0004989000000000, -0.0241598400000000 ] - [ 0.0011269900000000, -0.0002210800000000, -0.0243081900000000 ] - [ -0.0010015500000000, -0.0002780800000000, 0.0242972500000000 ] - [ -0.0006651400000000, 0.0000236900000000, 0.0242320200000000 ] - [ -0.0047595600000000, -0.0040983200000000, 0.0206861300000000 ] - [ 0.0001440100000000, -0.0004093800000000, 0.0236572800000000 ] - [ -0.0026396600000000, -0.0002588300000000, -0.0347449400000000 ] - [ -0.0103531400000000, -0.0041251500000000, -0.0391010800000000 ] - [ -0.0031628100000000, 0.0001510700000000, -0.0346322200000000 ] - [ -0.0038722800000000, -0.0004312900000000, -0.0348440100000000 ] - [ 0.0032158700000000, -0.0001159100000000, 0.0345036400000000 ] - [ 0.0034892700000000, -0.0000099400000000, 0.0346363600000000 ] - [ 0.0019833500000000, 0.0000149500000000, 0.0345867400000000 ] - [ 0.0037662900000000, -0.0000089000000000, 0.0347792600000000 ] - [ 0.0022404100000000, 0.0037761000000000, -0.0059574700000000 ] - [ 0.0067534500000000, 0.0006547000000000, -0.0089957900000000 ] - [ 0.0054876400000000, 0.0005838800000000, -0.0096305500000000 ] - [ 0.0060682100000000, -0.0001671800000000, -0.0095812600000000 ] - [ -0.0058399600000000, -0.0000771800000000, 0.0095512200000000 ] - [ -0.0056527300000000, 0.0000471400000000, 0.0096872900000000 ] - [ -0.0053888300000000, -0.0001801600000000, 0.0089507000000000 ] - [ -0.0052732800000000, 0.0001132200000000, 0.0105178700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009513500000000, -0.0521274600000000, -0.0107727400000000 ] - [ -0.0019225300000000, -0.0523787000000000, -0.0102625800000000 ] - [ -0.0013171000000000, -0.0518440800000000, -0.0111337600000000 ] - [ -0.0022090200000000, -0.0506569900000000, -0.0092134400000000 ] - [ 0.0028011600000000, -0.0533498700000000, 0.0105908300000000 ] - [ 0.0012406000000000, -0.0522336500000000, 0.0107843200000000 ] - [ 0.0011499600000000, -0.0528048700000000, 0.0114580000000000 ] - [ 0.0011632800000000, -0.0519103800000000, 0.0108371800000000 ] - [ 0.0010137600000000, 0.0520499000000000, 0.0110647000000000 ] - [ 0.0014156500000000, 0.0522698100000000, 0.0106518400000000 ] - [ 0.0010900600000000, 0.0530270400000000, 0.0097908500000000 ] - [ 0.0010109400000000, 0.0519400000000000, 0.0110819600000000 ] - [ -0.0011958900000000, 0.0519686100000000, -0.0108073800000000 ] - [ -0.0012054400000000, 0.0519904900000000, -0.0109488600000000 ] - [ -0.0008783200000000, 0.0519555100000000, -0.0102703600000000 ] - [ -0.0197386600000000, 0.0689045600000000, -0.0012321900000000 ] - [ 0.0042010300000000, -0.0001655000000000, 0.0154013600000000 ] - [ 0.0035960500000000, -0.0000650300000000, 0.0151970900000000 ] - [ 0.0039928900000000, -0.0002900500000000, 0.0152221800000000 ] - [ 0.0044424000000000, -0.0000582100000000, 0.0156624700000000 ] - [ 0.0050661000000000, -0.0007083000000000, -0.0169261300000000 ] - [ 0.0049998900000000, -0.0002102700000000, -0.0160301500000000 ] - [ 0.0002008100000000, 0.0594598400000000, -0.0489467900000000 ] - [ 0.0052864900000000, 0.0003695200000000, -0.0163770200000000 ] - [ -0.0041232600000000, -0.0004412300000000, -0.0154564000000000 ] - [ -0.0042459700000000, -0.0005347300000000, -0.0153304100000000 ] - [ -0.0044240400000000, 0.0005299400000000, -0.0155671400000000 ] - [ -0.0031072100000000, 0.0010753000000000, -0.0159069700000000 ] - [ -0.0046432800000000, 0.0002944800000000, 0.0160854400000000 ] - [ -0.0047858500000000, -0.0006771200000000, 0.0158523100000000 ] - [ -0.0048274500000000, -0.0002883600000000, 0.0161267600000000 ] - [ -0.0049953600000000, -0.0002423700000000, 0.0159889600000000 ] - [ 0.0693322500000000, -0.1730812900000000, 0.0411939200000000 ] - [ 0.0481593800000000, -0.0677510300000000, 0.0213048400000000 ] - [ 0.0481742500000000, -0.0649024500000000, 0.0204737600000000 ] - [ 0.0481852600000000, -0.0674856200000000, 0.0212648000000000 ] - [ -0.0490768700000000, -0.0669289700000000, -0.0219115600000000 ] - [ -0.0481924700000000, -0.0676549100000000, -0.0210774300000000 ] - [ -0.0479704200000000, -0.0669311600000000, -0.0207230800000000 ] - [ -0.0481662000000000, -0.0676530700000000, -0.0208986000000000 ] - [ -0.0035364900000000, 0.0000649400000000, -0.0630000700000000 ] - [ -0.0034295500000000, 0.0002704500000000, -0.0630566300000000 ] - [ -0.0030737100000000, -0.0019135800000000, -0.0628582300000000 ] - [ -0.0038976800000000, -0.0002972900000000, -0.0630086000000000 ] - [ 0.0030099300000000, -0.0000561400000000, 0.0633722400000000 ] - [ 0.0043524400000000, 0.0001362200000000, 0.0635000300000000 ] - [ 0.0036439300000000, 0.0000115800000000, 0.0631322900000000 ] - [ 0.0030038000000000, 0.0001948200000000, 0.0628659400000000 ] - [ 0.0049405900000000, 0.0002177200000000, -0.0382550700000000 ] - [ 0.0051377400000000, 0.0003480500000000, -0.0381976200000000 ] - [ 0.0048985800000000, -0.0001670100000000, -0.0381229200000000 ] - [ 0.0026224300000000, 0.0008479200000000, -0.0428170400000000 ] - [ -0.0050178500000000, -0.0001272300000000, 0.0387150700000000 ] - [ -0.0050781400000000, -0.0000885500000000, 0.0383629400000000 ] - [ -0.0048979200000000, 0.0000229600000000, 0.0382449400000000 ] - [ -0.0049924800000000, 0.0001608900000000, 0.0383877000000000 ] - [ -0.0490733700000000, 0.0673737800000000, 0.0227523900000000 ] - [ -0.0484598500000000, 0.0672879100000000, 0.0223749300000000 ] - [ -0.0484208400000000, 0.0666831600000000, 0.0227234200000000 ] - [ -0.0497587900000000, 0.0675697700000000, 0.0220316000000000 ] - [ 0.0491182400000000, 0.0673262300000000, -0.0226875300000000 ] - [ 0.0486900800000000, 0.0669570400000000, -0.0229347700000000 ] - [ 0.0488472700000000, 0.0665147500000000, -0.0234089400000000 ] - [ 0.0488825600000000, 0.0666650300000000, -0.0227752700000000 ] - [ 0.0488958300000000, -0.0666251400000000, -0.0229894400000000 ] - [ 0.0486616500000000, -0.0669045800000000, -0.0227651400000000 ] - [ 0.0488253400000000, -0.0666492200000000, -0.0223506300000000 ] - [ 0.0487300900000000, -0.0668540800000000, -0.0228148300000000 ] - [ -0.0493269900000000, -0.0678418200000000, 0.0221528100000000 ] - [ -0.0480684600000000, -0.0690890100000000, 0.0224994800000000 ] - [ -0.0487811000000000, -0.0665153800000000, 0.0228260300000000 ] - [ -0.0488431400000000, -0.0664941300000000, 0.0228828700000000 ] - [ 0.0485277600000000, 0.0725763900000000, 0.0229269500000000 ] - [ 0.0481235700000000, 0.0678061300000000, 0.0211656600000000 ] - [ 0.0470240900000000, 0.0777793400000000, 0.0207661500000000 ] - [ 0.0481064900000000, 0.0674107000000000, 0.0212487400000000 ] - [ -0.0481448800000000, 0.0679144000000000, -0.0212523800000000 ] - [ -0.0485008700000000, 0.0681743800000000, -0.0211706800000000 ] - [ -0.0483786000000000, 0.0672734100000000, -0.0212088600000000 ] - [ -0.0477369200000000, 0.0676668500000000, -0.0226496000000000 ] - [ -0.0016007800000000, 0.0017662400000000, -0.0273393500000000 ] - [ 0.0006978900000000, 0.0000295400000000, -0.0243295300000000 ] - [ 0.0000848800000000, -0.0009410400000000, -0.0247915900000000 ] - [ 0.0011060900000000, -0.0002603100000000, -0.0243074900000000 ] - [ -0.0006288400000000, -0.0009777200000000, 0.0244633200000000 ] - [ -0.0008016100000000, -0.0003318100000000, 0.0243488900000000 ] - [ 0.0041159300000000, 0.0063978000000000, 0.0291646400000000 ] - [ -0.0003249200000000, 0.0005147100000000, 0.0240542500000000 ] - [ -0.0029808000000000, 0.0000114300000000, -0.0345656200000000 ] - [ 0.0009418900000000, 0.0041823800000000, -0.0314282800000000 ] - [ -0.0033515900000000, -0.0000920500000000, -0.0346800500000000 ] - [ -0.0029389500000000, -0.0009575200000000, -0.0338436800000000 ] - [ 0.0033149000000000, -0.0003699300000000, 0.0343977800000000 ] - [ 0.0033417200000000, -0.0002789100000000, 0.0346111300000000 ] - [ 0.0029129700000000, 0.0006391500000000, 0.0350722900000000 ] - [ 0.0034093800000000, 0.0002756000000000, 0.0346281700000000 ] - [ 0.0040549900000000, 0.0025425900000000, -0.0073917400000000 ] - [ 0.0052885700000000, 0.0001872200000000, -0.0095278700000000 ] - [ 0.0048812900000000, -0.0005969400000000, -0.0088772100000000 ] - [ 0.0061154400000000, -0.0002604100000000, -0.0096247900000000 ] - [ -0.0057973800000000, -0.0003274300000000, 0.0096185500000000 ] - [ -0.0057126900000000, -0.0003134100000000, 0.0095139200000000 ] - [ -0.0058150200000000, 0.0003936800000000, 0.0095866500000000 ] - [ -0.0054836500000000, 0.0006761500000000, 0.0103991000000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0014014400000000, -0.0519173300000000, -0.0108841500000000 ] - [ -0.0004323200000000, -0.0516723300000000, -0.0113915600000000 ] - [ -0.0010405200000000, -0.0521976000000000, -0.0105254900000000 ] - [ -0.0001238100000000, -0.0534371400000000, -0.0124674200000000 ] - [ -0.0004797100000000, -0.0506847600000000, 0.0110826500000000 ] - [ 0.0011154400000000, -0.0518118000000000, 0.0108755400000000 ] - [ 0.0012047700000000, -0.0512432600000000, 0.0101979900000000 ] - [ 0.0011919800000000, -0.0521338300000000, 0.0108194800000000 ] - [ 0.0013402800000000, 0.0519943100000000, 0.0105972200000000 ] - [ 0.0009428200000000, 0.0517751700000000, 0.0110044500000000 ] - [ 0.0012657600000000, 0.0510150900000000, 0.0118793400000000 ] - [ 0.0013448500000000, 0.0521044200000000, 0.0105754500000000 ] - [ -0.0011589900000000, 0.0520763800000000, -0.0108494300000000 ] - [ -0.0011588700000000, 0.0520564200000000, -0.0107063100000000 ] - [ -0.0014666900000000, 0.0520832300000000, -0.0113900300000000 ] - [ 0.0174285700000000, 0.0352674100000000, -0.0204203300000000 ] - [ 0.0041244000000000, 0.0001777800000000, 0.0154569100000000 ] - [ 0.0047335800000000, 0.0000650400000000, 0.0156671300000000 ] - [ 0.0043384100000000, 0.0002894600000000, 0.0156413100000000 ] - [ 0.0038872200000000, 0.0000578100000000, 0.0151984600000000 ] - [ 0.0049130700000000, 0.0007250500000000, -0.0152538400000000 ] - [ 0.0049810400000000, 0.0002108700000000, -0.0161440500000000 ] - [ 0.0098840600000000, -0.0615543400000000, 0.0186721700000000 ] - [ 0.0046938600000000, -0.0003734500000000, -0.0157974800000000 ] - [ -0.0042061000000000, 0.0004402200000000, -0.0154055300000000 ] - [ -0.0040851300000000, 0.0005347800000000, -0.0155289900000000 ] - [ -0.0039219900000000, -0.0005288700000000, -0.0153037700000000 ] - [ -0.0052160200000000, -0.0011036400000000, -0.0149433500000000 ] - [ -0.0053367400000000, -0.0002945700000000, 0.0160920200000000 ] - [ -0.0051958000000000, 0.0006845700000000, 0.0163196800000000 ] - [ -0.0051527700000000, 0.0002878600000000, 0.0160483900000000 ] - [ -0.0049852700000000, 0.0002429500000000, 0.0161882700000000 ] - [ 0.0271411600000000, 0.0399031200000000, -0.0006616600000000 ] - [ 0.0482380000000000, -0.0675609800000000, 0.0211047700000000 ] - [ 0.0482408000000000, -0.0704121500000000, 0.0219327000000000 ] - [ 0.0482297800000000, -0.0678341900000000, 0.0211354700000000 ] - [ -0.0473452100000000, -0.0683843100000000, -0.0204895300000000 ] - [ -0.0482247400000000, -0.0676668500000000, -0.0213199400000000 ] - [ -0.0484432700000000, -0.0683865100000000, -0.0216725200000000 ] - [ -0.0482481800000000, -0.0676650000000000, -0.0215015600000000 ] - [ -0.0033159900000000, -0.0000662800000000, -0.0631154200000000 ] - [ -0.0034221600000000, -0.0002708900000000, -0.0630597400000000 ] - [ -0.0037548700000000, 0.0018981500000000, -0.0632880300000000 ] - [ -0.0029556000000000, 0.0002988500000000, -0.0631098600000000 ] - [ 0.0038434300000000, 0.0000543700000000, 0.0627478100000000 ] - [ 0.0024995700000000, -0.0001380800000000, 0.0626233600000000 ] - [ 0.0032073500000000, -0.0000109300000000, 0.0629839000000000 ] - [ 0.0038479300000000, -0.0001948400000000, 0.0632503100000000 ] - [ 0.0050621300000000, -0.0002179800000000, -0.0383215300000000 ] - [ 0.0048670100000000, -0.0003522900000000, -0.0383789700000000 ] - [ 0.0051073500000000, 0.0001687600000000, -0.0384532300000000 ] - [ 0.0073889900000000, -0.0008431800000000, -0.0337382600000000 ] - [ -0.0049848100000000, 0.0001231000000000, 0.0378682300000000 ] - [ -0.0049271900000000, 0.0000886500000000, 0.0382133300000000 ] - [ -0.0051060400000000, -0.0000213400000000, 0.0383305500000000 ] - [ -0.0050113800000000, -0.0001601100000000, 0.0381897400000000 ] - [ -0.0485332900000000, 0.0662932500000000, 0.0228811400000000 ] - [ -0.0491472500000000, 0.0663766300000000, 0.0232557300000000 ] - [ -0.0491811900000000, 0.0669845200000000, 0.0229104900000000 ] - [ -0.0478425700000000, 0.0660912300000000, 0.0236129600000000 ] - [ 0.0484872400000000, 0.0663389800000000, -0.0229522200000000 ] - [ 0.0489170800000000, 0.0667096600000000, -0.0227024200000000 ] - [ 0.0487623000000000, 0.0671413600000000, -0.0222166800000000 ] - [ 0.0487255700000000, 0.0670006400000000, -0.0228593600000000 ] - [ 0.0487124300000000, -0.0670423500000000, -0.0226466100000000 ] - [ 0.0489422800000000, -0.0667636000000000, -0.0228700300000000 ] - [ 0.0487808900000000, -0.0670152000000000, -0.0232860100000000 ] - [ 0.0488786800000000, -0.0668107600000000, -0.0228171900000000 ] - [ -0.0482787300000000, -0.0658215000000000, 0.0234707000000000 ] - [ -0.0496064900000000, -0.0645818200000000, 0.0231399000000000 ] - [ -0.0488277100000000, -0.0671500000000000, 0.0228109900000000 ] - [ -0.0487650800000000, -0.0671735900000000, 0.0227526600000000 ] - [ 0.0478865900000000, 0.0627719000000000, 0.0194797400000000 ] - [ 0.0482907800000000, 0.0675120700000000, 0.0212322400000000 ] - [ 0.0493975400000000, 0.0573818100000000, 0.0216204500000000 ] - [ 0.0483076700000000, 0.0679090700000000, 0.0211492500000000 ] - [ -0.0482701100000000, 0.0674038900000000, -0.0211482600000000 ] - [ -0.0479118000000000, 0.0671438900000000, -0.0212321700000000 ] - [ -0.0480328300000000, 0.0680432100000000, -0.0211936400000000 ] - [ -0.0486757500000000, 0.0676365000000000, -0.0197417300000000 ] - [ 0.0031429600000000, -0.0017247900000000, -0.0212046800000000 ] - [ 0.0009304600000000, -0.0000224100000000, -0.0241346300000000 ] - [ 0.0015475800000000, 0.0009399900000000, -0.0236576700000000 ] - [ 0.0005154500000000, 0.0002600100000000, -0.0241513100000000 ] - [ -0.0009909400000000, 0.0009763400000000, 0.0239979100000000 ] - [ -0.0008220100000000, 0.0003344300000000, 0.0241101900000000 ] - [ -0.0058642300000000, -0.0064556900000000, 0.0191767000000000 ] - [ -0.0013004000000000, -0.0005228700000000, 0.0243952500000000 ] - [ -0.0036740500000000, -0.0000096700000000, -0.0346516000000000 ] - [ -0.0075051900000000, -0.0041245500000000, -0.0376981100000000 ] - [ -0.0033061500000000, 0.0000912000000000, -0.0345374800000000 ] - [ -0.0037284300000000, 0.0009589300000000, -0.0353851100000000 ] - [ 0.0033432100000000, 0.0003710000000000, 0.0348188800000000 ] - [ 0.0033174300000000, 0.0002779800000000, 0.0346063300000000 ] - [ 0.0037487300000000, -0.0006410900000000, 0.0341504800000000 ] - [ 0.0032484000000000, -0.0002753600000000, 0.0345905800000000 ] - [ 0.0073719800000000, -0.0025465700000000, -0.0119046800000000 ] - [ 0.0061953000000000, -0.0001807100000000, -0.0098043600000000 ] - [ 0.0066132000000000, 0.0005980100000000, -0.0104709100000000 ] - [ 0.0053678600000000, 0.0002596300000000, -0.0097132900000000 ] - [ -0.0056875900000000, 0.0003267900000000, 0.0097193800000000 ] - [ -0.0057720200000000, 0.0003141900000000, 0.0098233500000000 ] - [ -0.0056733000000000, -0.0003927500000000, 0.0097556300000000 ] - [ -0.0059965400000000, -0.0006768400000000, 0.0089445400000000 ]- atom: 33 displacement: [ -0.0016342204224200, 0.0000000000000000, 0.0098655625085925 ] forces: - [ -0.0009973800000000, -0.0519401200000000, -0.0109635200000000 ] - [ -0.0011000500000000, -0.0521911300000000, -0.0108898700000000 ] - [ -0.0012247500000000, -0.0521457100000000, -0.0112364200000000 ] - [ -0.0032274900000000, -0.0517725900000000, -0.0092082700000000 ] - [ -0.0023802900000000, -0.0492513100000000, 0.0107396100000000 ] - [ 0.0009920000000000, -0.0519021800000000, 0.0111081200000000 ] - [ 0.0012228200000000, -0.0523509000000000, 0.0109727700000000 ] - [ 0.0011247200000000, -0.0520011700000000, 0.0108551100000000 ] - [ 0.0011522500000000, 0.0526824200000000, 0.0109117400000000 ] - [ 0.0010479600000000, 0.0520456600000000, 0.0111506300000000 ] - [ 0.0012394600000000, 0.0527111200000000, 0.0100863400000000 ] - [ 0.0008803900000000, 0.0520106200000000, 0.0113016000000000 ] - [ -0.0011496700000000, 0.0519761900000000, -0.0108318200000000 ] - [ -0.0011018800000000, 0.0521350300000000, -0.0106641900000000 ] - [ -0.0010314700000000, 0.0523479500000000, -0.0097785400000000 ] - [ -0.0345035700000000, 0.0642138500000000, 0.0170722400000000 ] - [ 0.0039783000000000, 0.0010544400000000, 0.0145145500000000 ] - [ 0.0040723500000000, -0.0000862900000000, 0.0156374900000000 ] - [ 0.0040595400000000, -0.0000444500000000, 0.0149602000000000 ] - [ 0.0038950300000000, -0.0000160600000000, 0.0154462000000000 ] - [ 0.0050675100000000, 0.0003934100000000, -0.0147716400000000 ] - [ 0.0050388400000000, -0.0000533100000000, -0.0162043100000000 ] - [ 0.0056404000000000, -0.0332807500000000, 0.0120750200000000 ] - [ 0.0049235700000000, 0.0003396300000000, -0.0157128600000000 ] - [ -0.0041477800000000, -0.0000551900000000, -0.0155768300000000 ] - [ -0.0041524500000000, -0.0001571200000000, -0.0154569400000000 ] - [ -0.0024561900000000, 0.0002126400000000, -0.0141717500000000 ] - [ -0.0067500100000000, -0.0011680100000000, -0.0121048100000000 ] - [ -0.0046344200000000, -0.0001523300000000, 0.0158341200000000 ] - [ -0.0056495400000000, 0.0013410200000000, 0.0153510900000000 ] - [ -0.0045747700000000, -0.0003860500000000, 0.0159033900000000 ] - [ -0.0048837800000000, 0.0000412400000000, 0.0155947200000000 ] - [ 0.0850450200000000, -0.0498133600000000, -0.0567964200000000 ] - [ 0.0472575000000000, -0.0675523800000000, 0.0211753900000000 ] - [ 0.0486220300000000, -0.0683609400000000, 0.0212116300000000 ] - [ 0.0481461800000000, -0.0675915400000000, 0.0213854300000000 ] - [ -0.0478446200000000, -0.0680892800000000, -0.0202524200000000 ] - [ -0.0483177600000000, -0.0679492400000000, -0.0206574400000000 ] - [ -0.0482151400000000, -0.0670958000000000, -0.0203121500000000 ] - [ -0.0483586800000000, -0.0677768500000000, -0.0206621100000000 ] - [ -0.0032346500000000, 0.0002912000000000, -0.0630792800000000 ] - [ -0.0034890100000000, 0.0000662200000000, -0.0629509600000000 ] - [ -0.0070933800000000, -0.0024847600000000, -0.0597973400000000 ] - [ -0.0028649900000000, 0.0002293000000000, -0.0635295000000000 ] - [ 0.0030714800000000, -0.0001935900000000, 0.0640689000000000 ] - [ 0.0032854300000000, -0.0005379000000000, 0.0643127900000000 ] - [ 0.0033119800000000, -0.0001972100000000, 0.0633195900000000 ] - [ 0.0035713500000000, -0.0002798600000000, 0.0632384400000000 ] - [ 0.0050185100000000, 0.0000457600000000, -0.0382227200000000 ] - [ 0.0048187800000000, 0.0002980800000000, -0.0383262800000000 ] - [ 0.0049393800000000, -0.0001035100000000, -0.0384536700000000 ] - [ 0.0106011200000000, -0.0036333300000000, -0.0350839700000000 ] - [ -0.0050116400000000, -0.0002461500000000, 0.0396272700000000 ] - [ -0.0050307400000000, -0.0000227500000000, 0.0384185200000000 ] - [ -0.0049873900000000, -0.0001072000000000, 0.0384928500000000 ] - [ -0.0048611300000000, 0.0000266900000000, 0.0384516800000000 ] - [ -0.0489690200000000, 0.0669334900000000, 0.0222930200000000 ] - [ -0.0486854000000000, 0.0671967500000000, 0.0222488800000000 ] - [ -0.0486899100000000, 0.0668572100000000, 0.0220168100000000 ] - [ -0.0491112700000000, 0.0677920700000000, 0.0211771500000000 ] - [ 0.0490613200000000, 0.0669872800000000, -0.0226281800000000 ] - [ 0.0488962200000000, 0.0667356000000000, -0.0228990600000000 ] - [ 0.0490401900000000, 0.0661964500000000, -0.0215664400000000 ] - [ 0.0491383800000000, 0.0669568400000000, -0.0231464600000000 ] - [ 0.0487418800000000, -0.0672108500000000, -0.0223254200000000 ] - [ 0.0487364600000000, -0.0669261500000000, -0.0227585300000000 ] - [ 0.0486963100000000, -0.0666789600000000, -0.0223382900000000 ] - [ 0.0487906800000000, -0.0668526700000000, -0.0227463600000000 ] - [ -0.0510236100000000, -0.0675892000000000, 0.0205046700000000 ] - [ -0.0508187700000000, -0.0669705400000000, 0.0201080700000000 ] - [ -0.0488285000000000, -0.0667979000000000, 0.0229103600000000 ] - [ -0.0488187000000000, -0.0667824500000000, 0.0228338200000000 ] - [ 0.0485698800000000, 0.0659925100000000, 0.0177089100000000 ] - [ 0.0480799600000000, 0.0676795300000000, 0.0211144800000000 ] - [ 0.0470908900000000, 0.0679207800000000, 0.0194491800000000 ] - [ 0.0481040700000000, 0.0675936800000000, 0.0210008900000000 ] - [ -0.0481974400000000, 0.0675978800000000, -0.0213569800000000 ] - [ -0.0484507800000000, 0.0677388900000000, -0.0210406900000000 ] - [ -0.0480476100000000, 0.0676801400000000, -0.0212000900000000 ] - [ -0.0486316600000000, 0.0661482500000000, -0.0191291000000000 ] - [ 0.0019889800000000, -0.0019107800000000, -0.0214376900000000 ] - [ 0.0012585500000000, 0.0002160900000000, -0.0241027800000000 ] - [ 0.0007929200000000, -0.0003641900000000, -0.0240498700000000 ] - [ 0.0010293200000000, -0.0000549000000000, -0.0242550700000000 ] - [ -0.0010626500000000, 0.0003137900000000, 0.0242736100000000 ] - [ -0.0007224900000000, -0.0000214200000000, 0.0242901100000000 ] - [ 0.0020292000000000, 0.0039306300000000, 0.0285167500000000 ] - [ -0.0000768500000000, -0.0001469200000000, 0.0243630600000000 ] - [ -0.0027180900000000, -0.0003591600000000, -0.0348176700000000 ] - [ 0.0013903500000000, 0.0029031600000000, -0.0297699900000000 ] - [ -0.0032332700000000, 0.0000786600000000, -0.0346530900000000 ] - [ -0.0033291800000000, 0.0002929000000000, -0.0339684500000000 ] - [ 0.0033306300000000, 0.0000391600000000, 0.0344302200000000 ] - [ 0.0032880700000000, 0.0000720300000000, 0.0345779200000000 ] - [ 0.0033022600000000, -0.0003179600000000, 0.0328650500000000 ] - [ 0.0032676100000000, 0.0001132700000000, 0.0344157900000000 ] - [ 0.0019261000000000, 0.0035389400000000, -0.0056480800000000 ] - [ 0.0056138500000000, -0.0000235500000000, -0.0096831600000000 ] - [ 0.0055305500000000, 0.0003620700000000, -0.0094780300000000 ] - [ 0.0058480600000000, 0.0001124800000000, -0.0095051700000000 ] - [ -0.0057833800000000, 0.0001212300000000, 0.0094279400000000 ] - [ -0.0056408000000000, 0.0001745200000000, 0.0096005900000000 ] - [ -0.0053848200000000, -0.0002630400000000, 0.0083832700000000 ] - [ -0.0060677500000000, -0.0004777900000000, 0.0084726500000000 ]- atom: 33 displacement: [ 0.0016342204224200, 0.0000000000000000, -0.0098655625085925 ] forces: - [ -0.0013557300000000, -0.0521037900000000, -0.0106940800000000 ] - [ -0.0012406800000000, -0.0518573600000000, -0.0107722500000000 ] - [ -0.0011305900000000, -0.0518955000000000, -0.0104263800000000 ] - [ 0.0009322900000000, -0.0522581100000000, -0.0124433300000000 ] - [ 0.0047643500000000, -0.0547754300000000, 0.0108769400000000 ] - [ 0.0013666000000000, -0.0521409400000000, 0.0105490300000000 ] - [ 0.0011315200000000, -0.0516899100000000, 0.0106764700000000 ] - [ 0.0012305500000000, -0.0520420300000000, 0.0108017900000000 ] - [ 0.0012043000000000, 0.0513564100000000, 0.0107457600000000 ] - [ 0.0013064100000000, 0.0519981700000000, 0.0105079600000000 ] - [ 0.0011166600000000, 0.0513299000000000, 0.0115610000000000 ] - [ 0.0014745600000000, 0.0520319800000000, 0.0103605000000000 ] - [ -0.0012063800000000, 0.0520677700000000, -0.0108258900000000 ] - [ -0.0012449600000000, 0.0519051800000000, -0.0109922200000000 ] - [ -0.0013266100000000, 0.0516904700000000, -0.0118773100000000 ] - [ 0.0333214300000000, 0.0394416900000000, -0.0390488400000000 ] - [ 0.0043539400000000, -0.0010589700000000, 0.0163446000000000 ] - [ 0.0042624900000000, 0.0000859300000000, 0.0152221000000000 ] - [ 0.0042709600000000, 0.0000448300000000, 0.0159018400000000 ] - [ 0.0044365200000000, 0.0000149700000000, 0.0154164400000000 ] - [ 0.0049094400000000, -0.0003981300000000, -0.0173770500000000 ] - [ 0.0049434900000000, 0.0000518800000000, -0.0159718800000000 ] - [ 0.0043791100000000, 0.0321519200000000, -0.0437300800000000 ] - [ 0.0050565400000000, -0.0003346100000000, -0.0164573500000000 ] - [ -0.0041826900000000, 0.0000524100000000, -0.0152859800000000 ] - [ -0.0041787900000000, 0.0001557700000000, -0.0154012200000000 ] - [ -0.0058809100000000, -0.0002205300000000, -0.0166873200000000 ] - [ -0.0015830100000000, 0.0011420900000000, -0.0187367100000000 ] - [ -0.0053443000000000, 0.0001496400000000, 0.0163405400000000 ] - [ -0.0043342300000000, -0.0013436100000000, 0.0168222000000000 ] - [ -0.0054044100000000, 0.0003848200000000, 0.0162715700000000 ] - [ -0.0050975800000000, -0.0000394100000000, 0.0165807900000000 ] - [ 0.0102834000000000, -0.0841907900000000, 0.0989258700000000 ] - [ 0.0491357800000000, -0.0677625900000000, 0.0212213600000000 ] - [ 0.0477858500000000, -0.0669323300000000, 0.0211758700000000 ] - [ 0.0482689600000000, -0.0677263900000000, 0.0210163000000000 ] - [ -0.0485663900000000, -0.0672297600000000, -0.0221460700000000 ] - [ -0.0480959100000000, -0.0673676500000000, -0.0217408100000000 ] - [ -0.0481936600000000, -0.0682157200000000, -0.0220826300000000 ] - [ -0.0480568600000000, -0.0675428100000000, -0.0217322400000000 ] - [ -0.0036151700000000, -0.0002851300000000, -0.0630363600000000 ] - [ -0.0033636300000000, -0.0000655400000000, -0.0631647300000000 ] - [ 0.0002084500000000, 0.0024679300000000, -0.0662855000000000 ] - [ -0.0039855500000000, -0.0002334600000000, -0.0625885600000000 ] - [ 0.0037802200000000, 0.0001915200000000, 0.0620479500000000 ] - [ 0.0035605400000000, 0.0005361100000000, 0.0617962100000000 ] - [ 0.0035410900000000, 0.0001968000000000, 0.0627964600000000 ] - [ 0.0032771200000000, 0.0002792500000000, 0.0628772600000000 ] - [ 0.0049849100000000, -0.0000444100000000, -0.0383532600000000 ] - [ 0.0051855400000000, -0.0002969800000000, -0.0382495900000000 ] - [ 0.0050679700000000, 0.0001020500000000, -0.0381253400000000 ] - [ -0.0005485500000000, 0.0036233500000000, -0.0415187100000000 ] - [ -0.0049854600000000, 0.0002466400000000, 0.0369456500000000 ] - [ -0.0049740000000000, 0.0000247400000000, 0.0381597900000000 ] - [ -0.0050161100000000, 0.0001080200000000, 0.0380820200000000 ] - [ -0.0051422500000000, -0.0000249800000000, 0.0381266500000000 ] - [ -0.0486395700000000, 0.0667358500000000, 0.0233372500000000 ] - [ -0.0489251200000000, 0.0664702000000000, 0.0233801400000000 ] - [ -0.0489101000000000, 0.0668070500000000, 0.0236195900000000 ] - [ -0.0484895100000000, 0.0658589600000000, 0.0244601800000000 ] - [ 0.0485459400000000, 0.0666799500000000, -0.0230092700000000 ] - [ 0.0487106900000000, 0.0669303600000000, -0.0227400800000000 ] - [ 0.0485669000000000, 0.0674713200000000, -0.0240786800000000 ] - [ 0.0484634400000000, 0.0667085100000000, -0.0224941700000000 ] - [ 0.0488650600000000, -0.0664550700000000, -0.0233079900000000 ] - [ 0.0488703900000000, -0.0667401300000000, -0.0228745000000000 ] - [ 0.0489114600000000, -0.0669889300000000, -0.0232929300000000 ] - [ 0.0488175200000000, -0.0668131500000000, -0.0228865100000000 ] - [ -0.0465696400000000, -0.0660778100000000, 0.0251139100000000 ] - [ -0.0467964000000000, -0.0666780200000000, 0.0255318300000000 ] - [ -0.0487780800000000, -0.0668664300000000, 0.0227285400000000 ] - [ -0.0487931100000000, -0.0668815500000000, 0.0228026800000000 ] - [ 0.0478263900000000, 0.0692882400000000, 0.0247017700000000 ] - [ 0.0483341200000000, 0.0676412400000000, 0.0212821200000000 ] - [ 0.0493058900000000, 0.0674655300000000, 0.0229420600000000 ] - [ 0.0483099900000000, 0.0677247100000000, 0.0213971500000000 ] - [ -0.0482165400000000, 0.0677210100000000, -0.0210424200000000 ] - [ -0.0479660700000000, 0.0675819400000000, -0.0213579600000000 ] - [ -0.0483691800000000, 0.0676385700000000, -0.0211984700000000 ] - [ -0.0477716400000000, 0.0691704300000000, -0.0232891500000000 ] - [ -0.0004247400000000, 0.0019795100000000, -0.0270530100000000 ] - [ 0.0003645000000000, -0.0002153000000000, -0.0243582000000000 ] - [ 0.0008229600000000, 0.0003605100000000, -0.0244158200000000 ] - [ 0.0005938800000000, 0.0000566300000000, -0.0242017700000000 ] - [ -0.0005650100000000, -0.0003151000000000, 0.0241822700000000 ] - [ -0.0008994600000000, 0.0000200900000000, 0.0241675800000000 ] - [ -0.0037488400000000, -0.0040081700000000, 0.0198995800000000 ] - [ -0.0015483000000000, 0.0001456800000000, 0.0240888800000000 ] - [ -0.0039349600000000, 0.0003573600000000, -0.0343978400000000 ] - [ -0.0079347800000000, -0.0028325400000000, -0.0393873100000000 ] - [ -0.0034255800000000, -0.0000772000000000, -0.0345657700000000 ] - [ -0.0033202000000000, -0.0002975200000000, -0.0352362800000000 ] - [ 0.0033272800000000, -0.0000419100000000, 0.0347864500000000 ] - [ 0.0033707800000000, -0.0000741500000000, 0.0346395200000000 ] - [ 0.0033553000000000, 0.0003227800000000, 0.0363615600000000 ] - [ 0.0033920600000000, -0.0001108700000000, 0.0347998500000000 ] - [ 0.0093931300000000, -0.0034116600000000, -0.0135707700000000 ] - [ 0.0058730900000000, 0.0000212400000000, -0.0096529900000000 ] - [ 0.0059449200000000, -0.0003634600000000, -0.0098538700000000 ] - [ 0.0056388100000000, -0.0001131400000000, -0.0098325600000000 ] - [ -0.0057014100000000, -0.0001230800000000, 0.0099106600000000 ] - [ -0.0058436100000000, -0.0001752400000000, 0.0097387100000000 ] - [ -0.0061043900000000, 0.0002661200000000, 0.0109569400000000 ] - [ -0.0054148600000000, 0.0004812700000000, 0.0108698800000000 ]- atom: 41 displacement: [ 0.0099999999940278, 0.0000000000000000, -0.0000003456071207 ] forces: - [ -0.0027339400000000, -0.0506443700000000, -0.0096885900000000 ] - [ -0.0029284500000000, -0.0534331500000000, -0.0120025200000000 ] - [ -0.0011552100000000, -0.0521681500000000, -0.0107711000000000 ] - [ -0.0012535400000000, -0.0519566000000000, -0.0108400800000000 ] - [ 0.0013284300000000, -0.0516317700000000, 0.0106551100000000 ] - [ 0.0010892000000000, -0.0522988700000000, 0.0107247600000000 ] - [ 0.0023405700000000, -0.0526149300000000, 0.0115037800000000 ] - [ 0.0013258100000000, -0.0517553300000000, 0.0099804600000000 ] - [ 0.0023405700000000, 0.0526149300000000, 0.0115037800000000 ] - [ 0.0013258100000000, 0.0517553300000000, 0.0099804600000000 ] - [ 0.0013284300000000, 0.0516317700000000, 0.0106551100000000 ] - [ 0.0010892000000000, 0.0522988700000000, 0.0107247600000000 ] - [ -0.0027339400000000, 0.0506443700000000, -0.0096885900000000 ] - [ -0.0029284500000000, 0.0534331500000000, -0.0120025200000000 ] - [ -0.0011552100000000, 0.0521681500000000, -0.0107711000000000 ] - [ -0.0012535400000000, 0.0519566000000000, -0.0108400800000000 ] - [ 0.0055109800000000, 0.0002577800000000, 0.0157986400000000 ] - [ 0.0036319500000000, -0.0004093100000000, 0.0150303000000000 ] - [ 0.0055109800000000, -0.0002577800000000, 0.0157986400000000 ] - [ 0.0036319500000000, 0.0004093100000000, 0.0150303000000000 ] - [ 0.0478995900000000, 0.0000000000000000, -0.0415493000000000 ] - [ 0.0027181700000000, 0.0000000000000000, -0.0185833000000000 ] - [ 0.0051883900000000, 0.0000000000000000, -0.0165798700000000 ] - [ 0.0048204900000000, 0.0000000000000000, -0.0158361600000000 ] - [ 0.0369897700000000, 0.0000000000000000, 0.0072402200000000 ] - [ -0.0061660100000000, 0.0000000000000000, -0.0129593900000000 ] - [ -0.0038608500000000, 0.0000000000000000, -0.0148681000000000 ] - [ -0.0044217800000000, 0.0000000000000000, -0.0156804200000000 ] - [ -0.0054034100000000, -0.0002143500000000, 0.0158874300000000 ] - [ -0.0055839400000000, 0.0004530800000000, 0.0163900800000000 ] - [ -0.0054034100000000, 0.0002143500000000, 0.0158874300000000 ] - [ -0.0055839400000000, -0.0004530800000000, 0.0163900800000000 ] - [ 0.0480341100000000, -0.0677703600000000, 0.0213650700000000 ] - [ 0.0484390900000000, -0.0676636400000000, 0.0211742000000000 ] - [ 0.0505431900000000, -0.0673071900000000, 0.0178706900000000 ] - [ 0.0488701200000000, -0.0681317000000000, 0.0218746900000000 ] - [ -0.0475423400000000, -0.0672422300000000, -0.0214498800000000 ] - [ -0.0476118100000000, -0.0685851100000000, -0.0212431400000000 ] - [ -0.0481578300000000, -0.0678773100000000, -0.0213080900000000 ] - [ -0.0479174500000000, -0.0672379300000000, -0.0210028200000000 ] - [ -0.1272016200000000, 0.0000000000000000, -0.0576582400000000 ] - [ -0.0005112900000000, 0.0000000000000000, -0.0631721000000000 ] - [ -0.0040856800000000, 0.0000000000000000, -0.0630727000000000 ] - [ -0.0030813000000000, 0.0000000000000000, -0.0631071700000000 ] - [ 0.0032609700000000, 0.0008085400000000, 0.0623180200000000 ] - [ 0.0044188800000000, -0.0001132900000000, 0.0631795700000000 ] - [ 0.0032609700000000, -0.0008085400000000, 0.0623180200000000 ] - [ 0.0044188800000000, 0.0001132900000000, 0.0631795700000000 ] - [ 0.0117741100000000, 0.0000000000000000, -0.0352657600000000 ] - [ 0.0119285500000000, 0.0000000000000000, -0.0409336500000000 ] - [ 0.0050166800000000, 0.0000000000000000, -0.0383725100000000 ] - [ 0.0051423300000000, 0.0000000000000000, -0.0381678300000000 ] - [ -0.0048766200000000, -0.0007771000000000, 0.0388480700000000 ] - [ -0.0045719500000000, 0.0001517300000000, 0.0383222300000000 ] - [ -0.0048766200000000, 0.0007771000000000, 0.0388480700000000 ] - [ -0.0045719500000000, -0.0001517300000000, 0.0383222300000000 ] - [ -0.0466467300000000, 0.0672044700000000, 0.0260306100000000 ] - [ -0.0481827700000000, 0.0663625600000000, 0.0221727500000000 ] - [ -0.0490270900000000, 0.0667584300000000, 0.0226421200000000 ] - [ -0.0486384000000000, 0.0668584000000000, 0.0228204500000000 ] - [ 0.0478021000000000, 0.0669367600000000, -0.0230797600000000 ] - [ 0.0493411000000000, 0.0665978000000000, -0.0221509600000000 ] - [ 0.0481961100000000, 0.0665575400000000, -0.0228289700000000 ] - [ 0.0491695600000000, 0.0671022800000000, -0.0227156100000000 ] - [ 0.0478021000000000, -0.0669367600000000, -0.0230797600000000 ] - [ 0.0493411000000000, -0.0665978000000000, -0.0221509600000000 ] - [ 0.0481961100000000, -0.0665575400000000, -0.0228289700000000 ] - [ 0.0491695600000000, -0.0671022800000000, -0.0227156100000000 ] - [ -0.0490270900000000, -0.0667584300000000, 0.0226421200000000 ] - [ -0.0486384000000000, -0.0668584000000000, 0.0228204500000000 ] - [ -0.0466467300000000, -0.0672044700000000, 0.0260306100000000 ] - [ -0.0481827700000000, -0.0663625600000000, 0.0221727500000000 ] - [ 0.0505431900000000, 0.0673071900000000, 0.0178706900000000 ] - [ 0.0488701200000000, 0.0681317000000000, 0.0218746900000000 ] - [ 0.0480341100000000, 0.0677703600000000, 0.0213650700000000 ] - [ 0.0484390900000000, 0.0676636400000000, 0.0211742000000000 ] - [ -0.0475423400000000, 0.0672422300000000, -0.0214498800000000 ] - [ -0.0476118100000000, 0.0685851100000000, -0.0212431400000000 ] - [ -0.0481578300000000, 0.0678773100000000, -0.0213080900000000 ] - [ -0.0479174500000000, 0.0672379300000000, -0.0210028200000000 ] - [ 0.0020886700000000, -0.0000168400000000, -0.0241258900000000 ] - [ -0.0000418300000000, 0.0000120800000000, -0.0243407900000000 ] - [ 0.0020886700000000, 0.0000168400000000, -0.0241258900000000 ] - [ -0.0000418300000000, -0.0000120800000000, -0.0243407900000000 ] - [ 0.0012544300000000, 0.0000000000000000, 0.0245892400000000 ] - [ -0.0019597000000000, 0.0000000000000000, 0.0240481100000000 ] - [ -0.0003409700000000, 0.0000000000000000, 0.0242838600000000 ] - [ -0.0012582300000000, 0.0000000000000000, 0.0241458300000000 ] - [ -0.0036567200000000, -0.0008590000000000, -0.0344336800000000 ] - [ -0.0037378900000000, 0.0008719400000000, -0.0348021100000000 ] - [ -0.0036567200000000, 0.0008590000000000, -0.0344336800000000 ] - [ -0.0037378900000000, -0.0008719400000000, -0.0348021100000000 ] - [ 0.0093124100000000, 0.0000000000000000, 0.0409216600000000 ] - [ 0.0023717600000000, 0.0000000000000000, 0.0352063300000000 ] - [ 0.0035085700000000, 0.0000000000000000, 0.0347639700000000 ] - [ 0.0032244400000000, 0.0000000000000000, 0.0344644000000000 ] - [ 0.0079654500000000, 0.0000786000000000, -0.0096470000000000 ] - [ 0.0051205300000000, -0.0000031200000000, -0.0097202500000000 ] - [ 0.0079654500000000, -0.0000786000000000, -0.0096470000000000 ] - [ 0.0051205300000000, 0.0000031200000000, -0.0097202500000000 ] - [ 0.0027894900000000, 0.0000000000000000, 0.0013151700000000 ] - [ -0.0071606000000000, 0.0000000000000000, 0.0085820700000000 ] - [ -0.0054312100000000, 0.0000000000000000, 0.0097140600000000 ] - [ -0.0060777800000000, 0.0000000000000000, 0.0096559900000000 ]- atom: 41 displacement: [ -0.0099999999940278, 0.0000000000000000, 0.0000003456071207 ] forces: - [ 0.0003729800000000, -0.0533951700000000, -0.0119561500000000 ] - [ 0.0005765900000000, -0.0506078100000000, -0.0096424100000000 ] - [ -0.0012010900000000, -0.0518771700000000, -0.0108857500000000 ] - [ -0.0011017000000000, -0.0520895000000000, -0.0108166700000000 ] - [ 0.0010258500000000, -0.0524135300000000, 0.0110024900000000 ] - [ 0.0012652900000000, -0.0517454800000000, 0.0109327900000000 ] - [ 0.0000171500000000, -0.0514254300000000, 0.0101492300000000 ] - [ 0.0010291800000000, -0.0522836300000000, 0.0116710400000000 ] - [ 0.0000171500000000, 0.0514254300000000, 0.0101492300000000 ] - [ 0.0010291800000000, 0.0522836300000000, 0.0116710400000000 ] - [ 0.0010258500000000, 0.0524135300000000, 0.0110024900000000 ] - [ 0.0012652900000000, 0.0517454800000000, 0.0109327900000000 ] - [ 0.0003729800000000, 0.0533951700000000, -0.0119561500000000 ] - [ 0.0005765900000000, 0.0506078100000000, -0.0096424100000000 ] - [ -0.0012010900000000, 0.0518771700000000, -0.0108857500000000 ] - [ -0.0011017000000000, 0.0520895000000000, -0.0108166700000000 ] - [ 0.0028196700000000, -0.0002641600000000, 0.0150645800000000 ] - [ 0.0046990700000000, 0.0004083500000000, 0.0158309000000000 ] - [ 0.0028196700000000, 0.0002641600000000, 0.0150645800000000 ] - [ 0.0046990700000000, -0.0004083500000000, 0.0158309000000000 ] - [ -0.0362023800000000, -0.0000000000000000, 0.0079067800000000 ] - [ 0.0072438900000000, -0.0000000000000000, -0.0135541500000000 ] - [ 0.0047973400000000, -0.0000000000000000, -0.0156002900000000 ] - [ 0.0051590800000000, -0.0000000000000000, -0.0163396800000000 ] - [ -0.0470341500000000, -0.0000000000000000, -0.0395318700000000 ] - [ -0.0021423400000000, -0.0000000000000000, -0.0178667500000000 ] - [ -0.0044749000000000, -0.0000000000000000, -0.0159988700000000 ] - [ -0.0039082100000000, -0.0000000000000000, -0.0151816300000000 ] - [ -0.0045836900000000, 0.0002166900000000, 0.0162900700000000 ] - [ -0.0043930400000000, -0.0004527300000000, 0.0157864300000000 ] - [ -0.0045836900000000, -0.0002166900000000, 0.0162900700000000 ] - [ -0.0043930400000000, 0.0004527300000000, 0.0157864300000000 ] - [ 0.0483791400000000, -0.0675498500000000, 0.0210363300000000 ] - [ 0.0479769800000000, -0.0676562100000000, 0.0212245700000000 ] - [ 0.0458683900000000, -0.0679881500000000, 0.0244978500000000 ] - [ 0.0475495200000000, -0.0671896200000000, 0.0205199900000000 ] - [ -0.0488723500000000, -0.0680757100000000, -0.0209517900000000 ] - [ -0.0488060200000000, -0.0667323600000000, -0.0211619800000000 ] - [ -0.0482568000000000, -0.0674408100000000, -0.0210922700000000 ] - [ -0.0484989000000000, -0.0680820900000000, -0.0213973500000000 ] - [ 0.1204160900000000, -0.0000000000000000, -0.0658462800000000 ] - [ -0.0063412800000000, -0.0000000000000000, -0.0629702100000000 ] - [ -0.0027655900000000, -0.0000000000000000, -0.0630450100000000 ] - [ -0.0037710200000000, -0.0000000000000000, -0.0630089800000000 ] - [ 0.0036001700000000, -0.0008074500000000, 0.0637993100000000 ] - [ 0.0024319400000000, 0.0001117400000000, 0.0629391800000000 ] - [ 0.0036001700000000, 0.0008074500000000, 0.0637993100000000 ] - [ 0.0024319400000000, -0.0001117400000000, 0.0629391800000000 ] - [ -0.0018459100000000, -0.0000000000000000, -0.0413631400000000 ] - [ -0.0018561500000000, -0.0000000000000000, -0.0356912300000000 ] - [ 0.0049879800000000, -0.0000000000000000, -0.0382024500000000 ] - [ 0.0048598500000000, -0.0000000000000000, -0.0384075800000000 ] - [ -0.0051360600000000, 0.0007777200000000, 0.0377298500000000 ] - [ -0.0054316700000000, -0.0001530900000000, 0.0382560000000000 ] - [ -0.0051360600000000, -0.0007777200000000, 0.0377298500000000 ] - [ -0.0054316700000000, 0.0001530900000000, 0.0382560000000000 ] - [ -0.0509549900000000, 0.0664387000000000, 0.0195784200000000 ] - [ -0.0494297100000000, 0.0673059800000000, 0.0234589400000000 ] - [ -0.0485788100000000, 0.0669082000000000, 0.0229962600000000 ] - [ -0.0489701300000000, 0.0668084000000000, 0.0228154400000000 ] - [ 0.0498032100000000, 0.0667264000000000, -0.0225641500000000 ] - [ 0.0482655700000000, 0.0670668100000000, -0.0234851300000000 ] - [ 0.0494113900000000, 0.0671083300000000, -0.0228074600000000 ] - [ 0.0484369500000000, 0.0665633800000000, -0.0229192900000000 ] - [ 0.0498032100000000, -0.0667264000000000, -0.0225641500000000 ] - [ 0.0482655700000000, -0.0670668100000000, -0.0234851300000000 ] - [ 0.0494113900000000, -0.0671083300000000, -0.0228074600000000 ] - [ 0.0484369500000000, -0.0665633800000000, -0.0229192900000000 ] - [ -0.0485788100000000, -0.0669082000000000, 0.0229962600000000 ] - [ -0.0489701300000000, -0.0668084000000000, 0.0228154400000000 ] - [ -0.0509549900000000, -0.0664387000000000, 0.0195784200000000 ] - [ -0.0494297100000000, -0.0673059800000000, 0.0234589400000000 ] - [ 0.0458683900000000, 0.0679881500000000, 0.0244978500000000 ] - [ 0.0475495200000000, 0.0671896200000000, 0.0205199900000000 ] - [ 0.0483791400000000, 0.0675498500000000, 0.0210363300000000 ] - [ 0.0479769800000000, 0.0676562100000000, 0.0212245700000000 ] - [ -0.0488723500000000, 0.0680757100000000, -0.0209517900000000 ] - [ -0.0488060200000000, 0.0667323600000000, -0.0211619800000000 ] - [ -0.0482568000000000, 0.0674408100000000, -0.0210922700000000 ] - [ -0.0484989000000000, 0.0680820900000000, -0.0213973500000000 ] - [ -0.0004659500000000, 0.0000201400000000, -0.0243303500000000 ] - [ 0.0016660900000000, -0.0000097400000000, -0.0241173200000000 ] - [ -0.0004659500000000, -0.0000201400000000, -0.0243303500000000 ] - [ 0.0016660900000000, 0.0000097400000000, -0.0241173200000000 ] - [ -0.0028789100000000, -0.0000000000000000, 0.0238716600000000 ] - [ 0.0003369700000000, -0.0000000000000000, 0.0244137800000000 ] - [ -0.0012827700000000, -0.0000000000000000, 0.0241746800000000 ] - [ -0.0003657000000000, -0.0000000000000000, 0.0243128500000000 ] - [ -0.0030026800000000, 0.0008667300000000, -0.0347841100000000 ] - [ -0.0029207300000000, -0.0008636500000000, -0.0344161200000000 ] - [ -0.0030026800000000, -0.0008667300000000, -0.0347841100000000 ] - [ -0.0029207300000000, 0.0008636500000000, -0.0344161200000000 ] - [ -0.0025516800000000, -0.0000000000000000, 0.0284964200000000 ] - [ 0.0042851100000000, -0.0000000000000000, 0.0339997600000000 ] - [ 0.0031509500000000, -0.0000000000000000, 0.0344560000000000 ] - [ 0.0034332600000000, -0.0000000000000000, 0.0347532000000000 ] - [ 0.0035197000000000, -0.0000774100000000, -0.0096974600000000 ] - [ 0.0063637200000000, 0.0000080600000000, -0.0096164200000000 ] - [ 0.0035197000000000, 0.0000774100000000, -0.0096974600000000 ] - [ 0.0063637200000000, -0.0000080600000000, -0.0096164200000000 ] - [ -0.0144122800000000, -0.0000000000000000, 0.0182946300000000 ] - [ -0.0043238100000000, -0.0000000000000000, 0.0107438300000000 ] - [ -0.0060557400000000, -0.0000000000000000, 0.0096279800000000 ] - [ -0.0054061900000000, -0.0000000000000000, 0.0096816100000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0022420900000000, -0.0505358800000000, -0.0102637300000000 ] - [ -0.0000973100000000, -0.0505288100000000, -0.0102536000000000 ] - [ -0.0010128800000000, -0.0520441100000000, -0.0108287200000000 ] - [ -0.0013824700000000, -0.0520519500000000, -0.0108220500000000 ] - [ 0.0011590300000000, -0.0519311100000000, 0.0108408700000000 ] - [ 0.0011361900000000, -0.0518759700000000, 0.0107415200000000 ] - [ 0.0017033400000000, -0.0525722700000000, 0.0108053200000000 ] - [ 0.0005928000000000, -0.0525664200000000, 0.0108849600000000 ] - [ 0.0006505000000000, 0.0514697700000000, 0.0108524600000000 ] - [ 0.0017642400000000, 0.0514759200000000, 0.0107701000000000 ] - [ 0.0011971000000000, 0.0521118700000000, 0.0108173500000000 ] - [ 0.0012165200000000, 0.0521662900000000, 0.0109142100000000 ] - [ -0.0001293600000000, 0.0534969500000000, -0.0113933700000000 ] - [ -0.0022425100000000, 0.0535054500000000, -0.0114032800000000 ] - [ -0.0013404400000000, 0.0519979000000000, -0.0108273300000000 ] - [ -0.0009745800000000, 0.0519909600000000, -0.0108344400000000 ] - [ 0.0041989200000000, -0.0001239400000000, 0.0159131000000000 ] - [ 0.0043267800000000, -0.0002813500000000, 0.0156206800000000 ] - [ 0.0041308500000000, -0.0001236000000000, 0.0149563800000000 ] - [ 0.0040041100000000, -0.0002813400000000, 0.0152430400000000 ] - [ 0.0049326800000000, 0.0069969300000000, -0.0159651900000000 ] - [ 0.0049874500000000, 0.0004784000000000, -0.0160658700000000 ] - [ 0.0049886000000000, -0.0003597100000000, -0.0160864600000000 ] - [ 0.0049900600000000, -0.0001841100000000, -0.0160878500000000 ] - [ -0.0041122500000000, 0.0070817400000000, -0.0153142700000000 ] - [ -0.0041620000000000, 0.0005686600000000, -0.0154089300000000 ] - [ -0.0041636100000000, -0.0003354100000000, -0.0154297000000000 ] - [ -0.0041650900000000, -0.0001892700000000, -0.0154311800000000 ] - [ -0.0055662500000000, 0.0001546300000000, 0.0163841200000000 ] - [ -0.0046555300000000, -0.0000723900000000, 0.0164416700000000 ] - [ -0.0044249500000000, 0.0001483900000000, 0.0157984400000000 ] - [ -0.0053152800000000, -0.0000769800000000, 0.0157401700000000 ] - [ 0.0479394300000000, -0.0675927700000000, 0.0214467500000000 ] - [ 0.0482213800000000, -0.0673886800000000, 0.0212692200000000 ] - [ 0.0520605500000000, -0.0695640800000000, 0.0193386500000000 ] - [ 0.0479779600000000, -0.0679575600000000, 0.0213938100000000 ] - [ -0.0480397400000000, -0.0677147100000000, -0.0209762800000000 ] - [ -0.0483562100000000, -0.0675231900000000, -0.0206805300000000 ] - [ -0.0484068500000000, -0.0676468200000000, -0.0210339500000000 ] - [ -0.0480572200000000, -0.0674648200000000, -0.0208929100000000 ] - [ -0.0034182700000000, -0.0101343000000000, -0.0632590800000000 ] - [ -0.0034252500000000, 0.0000989400000000, -0.0630672500000000 ] - [ -0.0034252800000000, 0.0029545800000000, -0.0630558900000000 ] - [ -0.0034256900000000, 0.0001248300000000, -0.0630578800000000 ] - [ 0.0042406400000000, 0.0006643100000000, 0.0624367600000000 ] - [ 0.0033123200000000, 0.0001640300000000, 0.0631800800000000 ] - [ 0.0026246200000000, 0.0006596200000000, 0.0636713300000000 ] - [ 0.0035374600000000, 0.0001649900000000, 0.0629378500000000 ] - [ 0.0049867400000000, -0.0009718600000000, -0.0383094400000000 ] - [ 0.0050163700000000, -0.0010008300000000, -0.0383089500000000 ] - [ 0.0050018700000000, 0.0002795900000000, -0.0382873900000000 ] - [ 0.0050015900000000, 0.0002935700000000, -0.0382873300000000 ] - [ -0.0057838200000000, 0.0005489000000000, 0.0376029400000000 ] - [ -0.0049098900000000, 0.0000103700000000, 0.0381808900000000 ] - [ -0.0042310400000000, 0.0005449600000000, 0.0389666000000000 ] - [ -0.0050918100000000, 0.0000117800000000, 0.0383962500000000 ] - [ -0.0449239400000000, 0.0649510400000000, 0.0246725300000000 ] - [ -0.0490461800000000, 0.0665467500000000, 0.0226443600000000 ] - [ -0.0490602100000000, 0.0668770500000000, 0.0225530900000000 ] - [ -0.0487795400000000, 0.0670791600000000, 0.0227382400000000 ] - [ 0.0488791900000000, 0.0666508300000000, -0.0228286700000000 ] - [ 0.0488073300000000, 0.0670659100000000, -0.0233125300000000 ] - [ 0.0487687800000000, 0.0668625200000000, -0.0229787200000000 ] - [ 0.0488005200000000, 0.0669044100000000, -0.0229314200000000 ] - [ 0.0487262100000000, -0.0670171300000000, -0.0228089400000000 ] - [ 0.0488009800000000, -0.0666021700000000, -0.0223220300000000 ] - [ 0.0488385000000000, -0.0668039300000000, -0.0226610600000000 ] - [ 0.0488069400000000, -0.0667600900000000, -0.0227051200000000 ] - [ -0.0485489200000000, -0.0667869700000000, 0.0230809500000000 ] - [ -0.0488280800000000, -0.0665871200000000, 0.0228982300000000 ] - [ -0.0526561100000000, -0.0687121100000000, 0.0209809000000000 ] - [ -0.0485625600000000, -0.0671200900000000, 0.0229860200000000 ] - [ 0.0443286200000000, 0.0657525600000000, 0.0230768300000000 ] - [ 0.0484385300000000, 0.0673619900000000, 0.0209995000000000 ] - [ 0.0484773600000000, 0.0677245300000000, 0.0209501500000000 ] - [ 0.0481936000000000, 0.0679305900000000, 0.0211296200000000 ] - [ -0.0483717900000000, 0.0676047800000000, -0.0214231500000000 ] - [ -0.0480656000000000, 0.0677979800000000, -0.0217226000000000 ] - [ -0.0480039000000000, 0.0676699500000000, -0.0213681300000000 ] - [ -0.0483622900000000, 0.0678551100000000, -0.0215116300000000 ] - [ 0.0007929400000000, -0.0001674800000000, -0.0244923100000000 ] - [ 0.0008457100000000, -0.0000024800000000, -0.0240942700000000 ] - [ 0.0008298800000000, -0.0001670200000000, -0.0239627800000000 ] - [ 0.0007796300000000, -0.0000048100000000, -0.0243617800000000 ] - [ -0.0008122500000000, 0.0007481600000000, 0.0242286200000000 ] - [ -0.0008112900000000, 0.0003600000000000, 0.0242340600000000 ] - [ -0.0008120800000000, -0.0003185900000000, 0.0242302800000000 ] - [ -0.0008111500000000, -0.0003202900000000, 0.0242301900000000 ] - [ -0.0038789200000000, -0.0003436600000000, -0.0345780700000000 ] - [ -0.0028039100000000, -0.0003346400000000, -0.0346039600000000 ] - [ -0.0027788500000000, -0.0003478200000000, -0.0346426900000000 ] - [ -0.0038553000000000, -0.0003392200000000, -0.0346177300000000 ] - [ 0.0033405300000000, -0.0001209500000000, 0.0346140300000000 ] - [ 0.0033272400000000, 0.0003228300000000, 0.0346048900000000 ] - [ 0.0033277800000000, -0.0006010300000000, 0.0346062100000000 ] - [ 0.0033290500000000, -0.0001999300000000, 0.0346086500000000 ] - [ 0.0057751800000000, -0.0013257400000000, -0.0100216100000000 ] - [ 0.0057731400000000, -0.0001563000000000, -0.0097129500000000 ] - [ 0.0057096800000000, -0.0011551500000000, -0.0093675700000000 ] - [ 0.0057112400000000, -0.0001628200000000, -0.0096274200000000 ] - [ -0.0057540700000000, -0.0002430700000000, 0.0096774700000000 ] - [ -0.0057406300000000, 0.0003859600000000, 0.0096641700000000 ] - [ -0.0057417400000000, -0.0005675000000000, 0.0096670700000000 ] - [ -0.0057416900000000, -0.0002541000000000, 0.0096684100000000 ]- atom: 41 displacement: [ -0.0016342204224200, 0.0000000000000000, 0.0098655625085925 ] forces: - [ -0.0019634400000000, -0.0507203900000000, -0.0107733700000000 ] - [ 0.0001380200000000, -0.0502498800000000, -0.0104649700000000 ] - [ -0.0013391300000000, -0.0519615100000000, -0.0108995300000000 ] - [ -0.0010338000000000, -0.0519644300000000, -0.0109056400000000 ] - [ 0.0012417400000000, -0.0522088200000000, 0.0108650300000000 ] - [ 0.0012022200000000, -0.0521993600000000, 0.0109474700000000 ] - [ 0.0001167700000000, -0.0516210900000000, 0.0101482600000000 ] - [ 0.0022252600000000, -0.0516162800000000, 0.0106342600000000 ] - [ 0.0001167700000000, 0.0516210900000000, 0.0101482600000000 ] - [ 0.0022252600000000, 0.0516162800000000, 0.0106342600000000 ] - [ 0.0012417400000000, 0.0522088200000000, 0.0108650300000000 ] - [ 0.0012022200000000, 0.0521993600000000, 0.0109474700000000 ] - [ -0.0019634400000000, 0.0507203900000000, -0.0107733700000000 ] - [ 0.0001380200000000, 0.0502498800000000, -0.0104649700000000 ] - [ -0.0013391300000000, 0.0519615100000000, -0.0108995300000000 ] - [ -0.0010338000000000, 0.0519644300000000, -0.0109056400000000 ] - [ 0.0038546300000000, 0.0003824500000000, 0.0150510400000000 ] - [ 0.0043877700000000, -0.0002700500000000, 0.0153495700000000 ] - [ 0.0038546300000000, -0.0003824500000000, 0.0150510400000000 ] - [ 0.0043877700000000, 0.0002700500000000, 0.0153495700000000 ] - [ -0.0223906500000000, 0.0000000000000000, 0.0250886800000000 ] - [ 0.0058518100000000, 0.0000000000000000, -0.0129661200000000 ] - [ 0.0051049200000000, 0.0000000000000000, -0.0157902900000000 ] - [ 0.0050659400000000, 0.0000000000000000, -0.0160877600000000 ] - [ 0.0082513300000000, 0.0000000000000000, 0.0181862400000000 ] - [ -0.0041141700000000, 0.0000000000000000, -0.0133660400000000 ] - [ -0.0044002600000000, 0.0000000000000000, -0.0152685000000000 ] - [ -0.0041256600000000, 0.0000000000000000, -0.0153520300000000 ] - [ -0.0043941300000000, -0.0001319800000000, 0.0158319500000000 ] - [ -0.0054538700000000, -0.0003647700000000, 0.0159310700000000 ] - [ -0.0043941300000000, 0.0001319800000000, 0.0158319500000000 ] - [ -0.0054538700000000, 0.0003647700000000, 0.0159310700000000 ] - [ 0.0481698200000000, -0.0675836700000000, 0.0211411000000000 ] - [ 0.0481549600000000, -0.0676575900000000, 0.0213080300000000 ] - [ 0.0426501100000000, -0.0674850200000000, 0.0241140300000000 ] - [ 0.0486947300000000, -0.0675337800000000, 0.0207137100000000 ] - [ -0.0490799500000000, -0.0680370000000000, -0.0202709600000000 ] - [ -0.0478730400000000, -0.0679404600000000, -0.0198632800000000 ] - [ -0.0484134700000000, -0.0676976500000000, -0.0209518500000000 ] - [ -0.0481512600000000, -0.0675389100000000, -0.0210338600000000 ] - [ 0.0204429100000000, 0.0000000000000000, -0.1651682500000000 ] - [ -0.0039982800000000, 0.0000000000000000, -0.0636557700000000 ] - [ -0.0033321500000000, 0.0000000000000000, -0.0635746800000000 ] - [ -0.0035304500000000, 0.0000000000000000, -0.0630920200000000 ] - [ 0.0027207400000000, -0.0007423700000000, 0.0634153000000000 ] - [ 0.0033830200000000, 0.0001384300000000, 0.0631889000000000 ] - [ 0.0027207400000000, 0.0007423700000000, 0.0634153000000000 ] - [ 0.0033830200000000, -0.0001384300000000, 0.0631889000000000 ] - [ 0.0004844400000000, 0.0000000000000000, -0.0427178300000000 ] - [ 0.0069675500000000, 0.0000000000000000, -0.0412863200000000 ] - [ 0.0050448300000000, 0.0000000000000000, -0.0384127500000000 ] - [ 0.0049983800000000, 0.0000000000000000, -0.0384372700000000 ] - [ -0.0043101400000000, -0.0003594000000000, 0.0383230300000000 ] - [ -0.0052358700000000, -0.0000720500000000, 0.0382902100000000 ] - [ -0.0043101400000000, 0.0003594000000000, 0.0383230300000000 ] - [ -0.0052358700000000, 0.0000720500000000, 0.0382902100000000 ] - [ -0.0438845700000000, 0.0664967800000000, 0.0246106000000000 ] - [ -0.0495017100000000, 0.0668942400000000, 0.0226523700000000 ] - [ -0.0486877900000000, 0.0667832400000000, 0.0227933100000000 ] - [ -0.0488248100000000, 0.0668088300000000, 0.0228810000000000 ] - [ 0.0491625800000000, 0.0671109400000000, -0.0218314000000000 ] - [ 0.0487258900000000, 0.0667003200000000, -0.0222140200000000 ] - [ 0.0489305100000000, 0.0668502400000000, -0.0226601800000000 ] - [ 0.0487542300000000, 0.0668135500000000, -0.0228053500000000 ] - [ 0.0491625800000000, -0.0671109400000000, -0.0218314000000000 ] - [ 0.0487258900000000, -0.0667003200000000, -0.0222140200000000 ] - [ 0.0489305100000000, -0.0668502400000000, -0.0226601800000000 ] - [ 0.0487542300000000, -0.0668135500000000, -0.0228053500000000 ] - [ -0.0486877900000000, -0.0667832400000000, 0.0227933100000000 ] - [ -0.0488248100000000, -0.0668088300000000, 0.0228810000000000 ] - [ -0.0438845700000000, -0.0664967800000000, 0.0246106000000000 ] - [ -0.0495017100000000, -0.0668942400000000, 0.0226523700000000 ] - [ 0.0426501100000000, 0.0674850200000000, 0.0241140300000000 ] - [ 0.0486947300000000, 0.0675337800000000, 0.0207137100000000 ] - [ 0.0481698200000000, 0.0675836700000000, 0.0211411000000000 ] - [ 0.0481549600000000, 0.0676575900000000, 0.0213080300000000 ] - [ -0.0490799500000000, 0.0680370000000000, -0.0202709600000000 ] - [ -0.0478730400000000, 0.0679404600000000, -0.0198632800000000 ] - [ -0.0484134700000000, 0.0676976500000000, -0.0209518500000000 ] - [ -0.0481512600000000, 0.0675389100000000, -0.0210338600000000 ] - [ 0.0006432700000000, -0.0004459600000000, -0.0250051400000000 ] - [ 0.0008511000000000, -0.0001914200000000, -0.0244669400000000 ] - [ 0.0006432700000000, 0.0004459600000000, -0.0250051400000000 ] - [ 0.0008511000000000, 0.0001914200000000, -0.0244669400000000 ] - [ -0.0010882600000000, 0.0000000000000000, 0.0217115000000000 ] - [ -0.0007796100000000, 0.0000000000000000, 0.0239140200000000 ] - [ -0.0008792700000000, 0.0000000000000000, 0.0240358200000000 ] - [ -0.0008064900000000, 0.0000000000000000, 0.0241369300000000 ] - [ -0.0034433000000000, 0.0000174200000000, -0.0339028200000000 ] - [ -0.0031365500000000, -0.0002839000000000, -0.0339003800000000 ] - [ -0.0034433000000000, -0.0000174200000000, -0.0339028200000000 ] - [ -0.0031365500000000, 0.0002839000000000, -0.0339003800000000 ] - [ 0.0079856400000000, 0.0000000000000000, 0.0396460000000000 ] - [ 0.0044865800000000, 0.0000000000000000, 0.0339159000000000 ] - [ 0.0034177400000000, 0.0000000000000000, 0.0348416200000000 ] - [ 0.0033840900000000, 0.0000000000000000, 0.0346605200000000 ] - [ 0.0053365700000000, 0.0006121600000000, -0.0081047000000000 ] - [ 0.0058934400000000, -0.0000855500000000, -0.0094777200000000 ] - [ 0.0053365700000000, -0.0006121600000000, -0.0081047000000000 ] - [ 0.0058934400000000, 0.0000855500000000, -0.0094777200000000 ] - [ -0.0153321500000000, 0.0000000000000000, 0.0189502600000000 ] - [ -0.0061297200000000, 0.0000000000000000, 0.0091264600000000 ] - [ -0.0058387900000000, 0.0000000000000000, 0.0098631200000000 ] - [ -0.0057614200000000, 0.0000000000000000, 0.0097823100000000 ]- atom: 41 displacement: [ 0.0016342204224200, 0.0000000000000000, -0.0098655625085925 ] forces: - [ -0.0004185600000000, -0.0533172100000000, -0.0108611600000000 ] - [ -0.0024796700000000, -0.0538009300000000, -0.0111787400000000 ] - [ -0.0010179700000000, -0.0520843000000000, -0.0107583500000000 ] - [ -0.0013211000000000, -0.0520813400000000, -0.0107518900000000 ] - [ 0.0011139300000000, -0.0518355500000000, 0.0107946000000000 ] - [ 0.0011535500000000, -0.0518486000000000, 0.0107127300000000 ] - [ 0.0022338700000000, -0.0524199900000000, 0.0115031000000000 ] - [ 0.0001411900000000, -0.0524201500000000, 0.0110139100000000 ] - [ 0.0022338700000000, 0.0524199900000000, 0.0115031000000000 ] - [ 0.0001411900000000, 0.0524201500000000, 0.0110139100000000 ] - [ 0.0011139300000000, 0.0518355500000000, 0.0107946000000000 ] - [ 0.0011535500000000, 0.0518486000000000, 0.0107127300000000 ] - [ -0.0004185600000000, 0.0533172100000000, -0.0108611600000000 ] - [ -0.0024796700000000, 0.0538009300000000, -0.0111787400000000 ] - [ -0.0010179700000000, 0.0520843000000000, -0.0107583500000000 ] - [ -0.0013211000000000, 0.0520813400000000, -0.0107518900000000 ] - [ 0.0044762300000000, -0.0003775500000000, 0.0158095300000000 ] - [ 0.0039442800000000, 0.0002675100000000, 0.0155095000000000 ] - [ 0.0044762300000000, 0.0003775500000000, 0.0158095300000000 ] - [ 0.0039442800000000, -0.0002675100000000, 0.0155095000000000 ] - [ 0.0338542400000000, 0.0000000000000000, -0.0579988300000000 ] - [ 0.0041179200000000, 0.0000000000000000, -0.0192061400000000 ] - [ 0.0048780700000000, 0.0000000000000000, -0.0163868600000000 ] - [ 0.0049143200000000, 0.0000000000000000, -0.0160861700000000 ] - [ -0.0171449900000000, 0.0000000000000000, -0.0491668300000000 ] - [ -0.0042136700000000, 0.0000000000000000, -0.0174888900000000 ] - [ -0.0039320600000000, 0.0000000000000000, -0.0155915700000000 ] - [ -0.0042049500000000, 0.0000000000000000, -0.0155099500000000 ] - [ -0.0055851200000000, 0.0001314900000000, 0.0163411700000000 ] - [ -0.0045287700000000, 0.0003640900000000, 0.0162443500000000 ] - [ -0.0055851200000000, -0.0001314900000000, 0.0163411700000000 ] - [ -0.0045287700000000, -0.0003640900000000, 0.0162443500000000 ] - [ 0.0482438400000000, -0.0677336200000000, 0.0212593000000000 ] - [ 0.0482610200000000, -0.0676619700000000, 0.0210910700000000 ] - [ 0.0538000300000000, -0.0677980300000000, 0.0182632300000000 ] - [ 0.0477207600000000, -0.0677876700000000, 0.0216788100000000 ] - [ -0.0473401100000000, -0.0672848000000000, -0.0221211900000000 ] - [ -0.0485412400000000, -0.0673783400000000, -0.0225362000000000 ] - [ -0.0480031700000000, -0.0676226400000000, -0.0214450400000000 ] - [ -0.0482635200000000, -0.0677802300000000, -0.0213649000000000 ] - [ -0.0281028800000000, 0.0000000000000000, 0.0393542700000000 ] - [ -0.0028460300000000, 0.0000000000000000, -0.0624590700000000 ] - [ -0.0035204200000000, 0.0000000000000000, -0.0625434600000000 ] - [ -0.0033208000000000, 0.0000000000000000, -0.0630238400000000 ] - [ 0.0041266500000000, 0.0007396700000000, 0.0627010900000000 ] - [ 0.0034704300000000, -0.0001372500000000, 0.0629306100000000 ] - [ 0.0041266500000000, -0.0007396700000000, 0.0627010900000000 ] - [ 0.0034704300000000, 0.0001372500000000, 0.0629306100000000 ] - [ 0.0095254800000000, 0.0000000000000000, -0.0338725100000000 ] - [ 0.0030451700000000, 0.0000000000000000, -0.0353041600000000 ] - [ 0.0049591900000000, 0.0000000000000000, -0.0381652400000000 ] - [ 0.0050054500000000, 0.0000000000000000, -0.0381390400000000 ] - [ -0.0056939900000000, 0.0003586500000000, 0.0382522100000000 ] - [ -0.0047676400000000, 0.0000717800000000, 0.0382875400000000 ] - [ -0.0056939900000000, -0.0003586500000000, 0.0382522100000000 ] - [ -0.0047676400000000, -0.0000717800000000, 0.0382875400000000 ] - [ -0.0537210100000000, 0.0671447200000000, 0.0210417700000000 ] - [ -0.0481016100000000, 0.0667719000000000, 0.0229767200000000 ] - [ -0.0489178100000000, 0.0668805200000000, 0.0228427200000000 ] - [ -0.0487825000000000, 0.0668578100000000, 0.0227548700000000 ] - [ 0.0484460200000000, 0.0665565400000000, -0.0238025100000000 ] - [ 0.0488814800000000, 0.0669624300000000, -0.0234170700000000 ] - [ 0.0486758500000000, 0.0668152500000000, -0.0229752400000000 ] - [ 0.0488538400000000, 0.0668537400000000, -0.0228298100000000 ] - [ 0.0484460200000000, -0.0665565400000000, -0.0238025100000000 ] - [ 0.0488814800000000, -0.0669624300000000, -0.0234170700000000 ] - [ 0.0486758500000000, -0.0668152500000000, -0.0229752400000000 ] - [ 0.0488538400000000, -0.0668537400000000, -0.0228298100000000 ] - [ -0.0489178100000000, -0.0668805200000000, 0.0228427200000000 ] - [ -0.0487825000000000, -0.0668578100000000, 0.0227548700000000 ] - [ -0.0537210100000000, -0.0671447200000000, 0.0210417700000000 ] - [ -0.0481016100000000, -0.0667719000000000, 0.0229767200000000 ] - [ 0.0538000300000000, 0.0677980300000000, 0.0182632300000000 ] - [ 0.0477207600000000, 0.0677876700000000, 0.0216788100000000 ] - [ 0.0482438400000000, 0.0677336200000000, 0.0212593000000000 ] - [ 0.0482610200000000, 0.0676619700000000, 0.0210910700000000 ] - [ -0.0473401100000000, 0.0672848000000000, -0.0221211900000000 ] - [ -0.0485412400000000, 0.0673783400000000, -0.0225362000000000 ] - [ -0.0480031700000000, 0.0676226400000000, -0.0214450400000000 ] - [ -0.0482635200000000, 0.0677802300000000, -0.0213649000000000 ] - [ 0.0009842100000000, 0.0004461900000000, -0.0234550000000000 ] - [ 0.0007705200000000, 0.0001924500000000, -0.0239894800000000 ] - [ 0.0009842100000000, -0.0004461900000000, -0.0234550000000000 ] - [ 0.0007705200000000, -0.0001924500000000, -0.0239894800000000 ] - [ -0.0005277800000000, 0.0000000000000000, 0.0267705300000000 ] - [ -0.0008469300000000, 0.0000000000000000, 0.0245508100000000 ] - [ -0.0007432900000000, 0.0000000000000000, 0.0244228200000000 ] - [ -0.0008183900000000, 0.0000000000000000, 0.0243220400000000 ] - [ -0.0032175300000000, -0.0000194300000000, -0.0353110000000000 ] - [ -0.0035224400000000, 0.0002868100000000, -0.0353189300000000 ] - [ -0.0032175300000000, 0.0000194300000000, -0.0353110000000000 ] - [ -0.0035224400000000, -0.0002868100000000, -0.0353189300000000 ] - [ -0.0011507900000000, 0.0000000000000000, 0.0296880400000000 ] - [ 0.0021804300000000, 0.0000000000000000, 0.0353006000000000 ] - [ 0.0032417500000000, 0.0000000000000000, 0.0343770100000000 ] - [ 0.0032747600000000, 0.0000000000000000, 0.0345564400000000 ] - [ 0.0061526000000000, -0.0006233400000000, -0.0112207000000000 ] - [ 0.0055902800000000, 0.0000880300000000, -0.0098609300000000 ] - [ 0.0061526000000000, 0.0006233400000000, -0.0112207000000000 ] - [ 0.0055902800000000, -0.0000880300000000, -0.0098609300000000 ] - [ 0.0034715900000000, 0.0000000000000000, 0.0007362300000000 ] - [ -0.0053592700000000, 0.0000000000000000, 0.0102080200000000 ] - [ -0.0056462400000000, 0.0000000000000000, 0.0094778700000000 ] - [ -0.0057234600000000, 0.0000000000000000, 0.0095565300000000 ]- atom: 49 displacement: [ 0.0099999999940278, 0.0000000000000000, -0.0000003456071207 ] forces: - [ 0.0019819900000000, -0.0520409100000000, -0.0108246800000000 ] - [ -0.0019638000000000, -0.0520496200000000, -0.0109118200000000 ] - [ -0.0009821100000000, -0.0520393700000000, -0.0107969500000000 ] - [ -0.0012741700000000, -0.0519106800000000, -0.0109098600000000 ] - [ 0.0010079200000000, -0.0520740300000000, 0.0109573900000000 ] - [ 0.0013723600000000, -0.0520955300000000, 0.0109956300000000 ] - [ 0.0007604700000000, -0.0518307200000000, 0.0107917500000000 ] - [ 0.0016023400000000, -0.0519193100000000, 0.0110117000000000 ] - [ 0.0007604700000000, 0.0518307200000000, 0.0107917500000000 ] - [ 0.0016023400000000, 0.0519193100000000, 0.0110117000000000 ] - [ 0.0010079200000000, 0.0520740300000000, 0.0109573900000000 ] - [ 0.0013723600000000, 0.0520955300000000, 0.0109956300000000 ] - [ 0.0019819900000000, 0.0520409100000000, -0.0108246800000000 ] - [ -0.0019638000000000, 0.0520496200000000, -0.0109118200000000 ] - [ -0.0009821100000000, 0.0520393700000000, -0.0107969500000000 ] - [ -0.0012741700000000, 0.0519106800000000, -0.0109098600000000 ] - [ 0.0037309800000000, -0.0000608700000000, 0.0155096500000000 ] - [ 0.0035527000000000, -0.0001347500000000, 0.0153171700000000 ] - [ 0.0037309800000000, 0.0000608700000000, 0.0155096500000000 ] - [ 0.0035527000000000, 0.0001347500000000, 0.0153171700000000 ] - [ 0.0022891500000000, -0.0000000000000000, -0.0139282500000000 ] - [ 0.0425806400000000, -0.0000000000000000, 0.0018102900000000 ] - [ 0.0049132600000000, -0.0000000000000000, -0.0162103100000000 ] - [ 0.0050689800000000, -0.0000000000000000, -0.0157216100000000 ] - [ 0.0349544400000000, -0.0000000000000000, -0.0333294400000000 ] - [ -0.0064962500000000, -0.0000000000000000, -0.0176213200000000 ] - [ -0.0039996100000000, -0.0000000000000000, -0.0157302900000000 ] - [ -0.0042962700000000, -0.0000000000000000, -0.0154340300000000 ] - [ -0.0038603300000000, 0.0000632300000000, 0.0160653500000000 ] - [ -0.0053892300000000, 0.0000846200000000, 0.0160417300000000 ] - [ -0.0038603300000000, -0.0000632300000000, 0.0160653500000000 ] - [ -0.0053892300000000, -0.0000846200000000, 0.0160417300000000 ] - [ 0.0483250200000000, -0.0677205300000000, 0.0212362000000000 ] - [ 0.0480199400000000, -0.0675239300000000, 0.0209836500000000 ] - [ 0.0483571600000000, -0.0677626400000000, 0.0211560000000000 ] - [ 0.0488904600000000, -0.0700445100000000, 0.0269583100000000 ] - [ -0.0491155100000000, -0.0676418500000000, -0.0213649900000000 ] - [ -0.0477181800000000, -0.0675849400000000, -0.0211466200000000 ] - [ -0.0487110400000000, -0.0677633200000000, -0.0212680200000000 ] - [ -0.0478094100000000, -0.0676690500000000, -0.0209899800000000 ] - [ 0.0034326700000000, -0.0000000000000000, -0.0665437800000000 ] - [ 0.0034217300000000, -0.0000000000000000, -0.0599570900000000 ] - [ -0.0034121300000000, -0.0000000000000000, -0.0630118300000000 ] - [ -0.0032835000000000, -0.0000000000000000, -0.0630379000000000 ] - [ 0.0035500800000000, -0.0007763900000000, 0.0637814600000000 ] - [ 0.0038564700000000, 0.0000899000000000, 0.0628932200000000 ] - [ 0.0035500800000000, 0.0007763900000000, 0.0637814600000000 ] - [ 0.0038564700000000, -0.0000899000000000, 0.0628932200000000 ] - [ -0.1071528100000000, -0.0000000000000000, -0.0413889500000000 ] - [ 0.0097246700000000, -0.0000000000000000, -0.0381794900000000 ] - [ 0.0044451900000000, -0.0000000000000000, -0.0383052300000000 ] - [ 0.0051902900000000, -0.0000000000000000, -0.0383236900000000 ] - [ -0.0045268800000000, -0.0001287100000000, 0.0383741300000000 ] - [ -0.0048877900000000, 0.0006937800000000, 0.0376452600000000 ] - [ -0.0045268800000000, 0.0001287100000000, 0.0383741300000000 ] - [ -0.0048877900000000, -0.0006937800000000, 0.0376452600000000 ] - [ -0.0483399700000000, 0.0645463200000000, 0.0171604700000000 ] - [ -0.0485732500000000, 0.0667538900000000, 0.0229354800000000 ] - [ -0.0490377800000000, 0.0669623600000000, 0.0229979800000000 ] - [ -0.0485397200000000, 0.0667075500000000, 0.0228637400000000 ] - [ 0.0497230300000000, 0.0672062000000000, -0.0223581000000000 ] - [ 0.0491236700000000, 0.0661608600000000, -0.0231897000000000 ] - [ 0.0492053000000000, 0.0666189600000000, -0.0228560900000000 ] - [ 0.0488721800000000, 0.0671854200000000, -0.0230736700000000 ] - [ 0.0497230300000000, -0.0672062000000000, -0.0223581000000000 ] - [ 0.0491236700000000, -0.0661608600000000, -0.0231897000000000 ] - [ 0.0492053000000000, -0.0666189600000000, -0.0228560900000000 ] - [ 0.0488721800000000, -0.0671854200000000, -0.0230736700000000 ] - [ -0.0490377800000000, -0.0669623600000000, 0.0229979800000000 ] - [ -0.0485397200000000, -0.0667075500000000, 0.0228637400000000 ] - [ -0.0483399700000000, -0.0645463200000000, 0.0171604700000000 ] - [ -0.0485732500000000, -0.0667538900000000, 0.0229354800000000 ] - [ 0.0483571600000000, 0.0677626400000000, 0.0211560000000000 ] - [ 0.0488904600000000, 0.0700445100000000, 0.0269583100000000 ] - [ 0.0483250200000000, 0.0677205300000000, 0.0212362000000000 ] - [ 0.0480199400000000, 0.0675239300000000, 0.0209836500000000 ] - [ -0.0491155100000000, 0.0676418500000000, -0.0213649900000000 ] - [ -0.0477181800000000, 0.0675849400000000, -0.0211466200000000 ] - [ -0.0487110400000000, 0.0677633200000000, -0.0212680200000000 ] - [ -0.0478094100000000, 0.0676690500000000, -0.0209899800000000 ] - [ 0.0006211000000000, 0.0005743300000000, -0.0239291400000000 ] - [ 0.0001002300000000, -0.0006052700000000, -0.0245481400000000 ] - [ 0.0006211000000000, -0.0005743300000000, -0.0239291400000000 ] - [ 0.0001002300000000, 0.0006052700000000, -0.0245481400000000 ] - [ -0.0009444300000000, -0.0000000000000000, 0.0249548900000000 ] - [ -0.0014951700000000, -0.0000000000000000, 0.0233076200000000 ] - [ -0.0006364900000000, -0.0000000000000000, 0.0241811800000000 ] - [ -0.0010035900000000, -0.0000000000000000, 0.0242889300000000 ] - [ -0.0013132300000000, -0.0000729400000000, -0.0345566800000000 ] - [ -0.0036187600000000, -0.0000051500000000, -0.0346285800000000 ] - [ -0.0013132300000000, 0.0000729400000000, -0.0345566800000000 ] - [ -0.0036187600000000, 0.0000051500000000, -0.0346285800000000 ] - [ 0.0022264100000000, -0.0000000000000000, 0.0339794300000000 ] - [ 0.0086495200000000, -0.0000000000000000, 0.0291668800000000 ] - [ 0.0031980000000000, -0.0000000000000000, 0.0346684300000000 ] - [ 0.0035181500000000, -0.0000000000000000, 0.0345324300000000 ] - [ 0.0053857100000000, 0.0007948700000000, -0.0097218500000000 ] - [ 0.0052384900000000, -0.0007847200000000, -0.0095880700000000 ] - [ 0.0053857100000000, -0.0007948700000000, -0.0097218500000000 ] - [ 0.0052384900000000, 0.0007847200000000, -0.0095880700000000 ] - [ 0.0021583200000000, -0.0000000000000000, 0.0181181200000000 ] - [ -0.0068472200000000, -0.0000000000000000, 0.0103815200000000 ] - [ -0.0055131800000000, -0.0000000000000000, 0.0097358000000000 ] - [ -0.0059236700000000, -0.0000000000000000, 0.0095709900000000 ]- atom: 49 displacement: [ -0.0099999999940278, 0.0000000000000000, 0.0000003456071207 ] forces: - [ -0.0043380400000000, -0.0519981200000000, -0.0108520600000000 ] - [ -0.0003921800000000, -0.0519968000000000, -0.0107444900000000 ] - [ -0.0013733600000000, -0.0520052100000000, -0.0108613700000000 ] - [ -0.0010816000000000, -0.0521334600000000, -0.0107475000000000 ] - [ 0.0013489000000000, -0.0519684900000000, 0.0107015400000000 ] - [ 0.0009835700000000, -0.0519490400000000, 0.0106616300000000 ] - [ 0.0015970700000000, -0.0522113600000000, 0.0108652100000000 ] - [ 0.0007502600000000, -0.0521269000000000, 0.0106503500000000 ] - [ 0.0015970700000000, 0.0522113600000000, 0.0108652100000000 ] - [ 0.0007502600000000, 0.0521269000000000, 0.0106503500000000 ] - [ 0.0013489000000000, 0.0519684900000000, 0.0107015400000000 ] - [ 0.0009835700000000, 0.0519490400000000, 0.0106616300000000 ] - [ -0.0043380400000000, 0.0519981200000000, -0.0108520600000000 ] - [ -0.0003921800000000, 0.0519968000000000, -0.0107444900000000 ] - [ -0.0013733600000000, 0.0520052100000000, -0.0108613700000000 ] - [ -0.0010816000000000, 0.0521334600000000, -0.0107475000000000 ] - [ 0.0046052200000000, 0.0000646700000000, 0.0153532000000000 ] - [ 0.0047716900000000, 0.0001345900000000, 0.0155455000000000 ] - [ 0.0046052200000000, -0.0000646700000000, 0.0153532000000000 ] - [ 0.0047716900000000, -0.0001345900000000, 0.0155455000000000 ] - [ 0.0076983000000000, -0.0000000000000000, -0.0181879200000000 ] - [ -0.0342996400000000, -0.0000000000000000, -0.0353214500000000 ] - [ 0.0050684000000000, -0.0000000000000000, -0.0159660100000000 ] - [ 0.0049076300000000, -0.0000000000000000, -0.0164542500000000 ] - [ -0.0415935000000000, -0.0000000000000000, 0.0011693100000000 ] - [ -0.0018448700000000, -0.0000000000000000, -0.0131849900000000 ] - [ -0.0043268900000000, -0.0000000000000000, -0.0151319500000000 ] - [ -0.0040352400000000, -0.0000000000000000, -0.0154287500000000 ] - [ -0.0061198900000000, -0.0000700100000000, 0.0161107700000000 ] - [ -0.0045913800000000, -0.0000828100000000, 0.0161321500000000 ] - [ -0.0061198900000000, 0.0000700100000000, 0.0161107700000000 ] - [ -0.0045913800000000, 0.0000828100000000, 0.0161321500000000 ] - [ 0.0480896700000000, -0.0675990300000000, 0.0211629900000000 ] - [ 0.0483973300000000, -0.0677946600000000, 0.0214178100000000 ] - [ 0.0480546500000000, -0.0675537800000000, 0.0212361500000000 ] - [ 0.0475318300000000, -0.0652779800000000, 0.0154316000000000 ] - [ -0.0472973900000000, -0.0676749000000000, -0.0210373400000000 ] - [ -0.0486970200000000, -0.0677359000000000, -0.0212514000000000 ] - [ -0.0477043200000000, -0.0675551600000000, -0.0211305100000000 ] - [ -0.0486056200000000, -0.0676501800000000, -0.0214070200000000 ] - [ -0.0101872700000000, -0.0000000000000000, -0.0596353900000000 ] - [ -0.0103637600000000, -0.0000000000000000, -0.0662170800000000 ] - [ -0.0034410800000000, -0.0000000000000000, -0.0631034200000000 ] - [ -0.0035662900000000, -0.0000000000000000, -0.0630776100000000 ] - [ 0.0032902300000000, 0.0007762700000000, 0.0623357200000000 ] - [ 0.0029963700000000, -0.0000920100000000, 0.0632252200000000 ] - [ 0.0032902300000000, -0.0007762700000000, 0.0623357200000000 ] - [ 0.0029963700000000, 0.0000920100000000, 0.0632252200000000 ] - [ 0.1171296400000000, -0.0000000000000000, -0.0328448700000000 ] - [ 0.0002785600000000, -0.0000000000000000, -0.0384320200000000 ] - [ 0.0055582200000000, -0.0000000000000000, -0.0382736800000000 ] - [ 0.0048132200000000, -0.0000000000000000, -0.0382524400000000 ] - [ -0.0054777600000000, 0.0001261500000000, 0.0382048400000000 ] - [ -0.0051057000000000, -0.0006933400000000, 0.0389329500000000 ] - [ -0.0054777600000000, -0.0001261500000000, 0.0382048400000000 ] - [ -0.0051057000000000, 0.0006933400000000, 0.0389329500000000 ] - [ -0.0492753900000000, 0.0691242300000000, 0.0284702800000000 ] - [ -0.0490297900000000, 0.0669095800000000, 0.0226940800000000 ] - [ -0.0485712000000000, 0.0667030200000000, 0.0226401700000000 ] - [ -0.0490671200000000, 0.0669589600000000, 0.0227720700000000 ] - [ 0.0478813400000000, 0.0664594700000000, -0.0232801800000000 ] - [ 0.0484855700000000, 0.0675054400000000, -0.0224485900000000 ] - [ 0.0483996700000000, 0.0670471200000000, -0.0227794700000000 ] - [ 0.0487365400000000, 0.0664807800000000, -0.0225632000000000 ] - [ 0.0478813400000000, -0.0664594700000000, -0.0232801800000000 ] - [ 0.0484855700000000, -0.0675054400000000, -0.0224485900000000 ] - [ 0.0483996700000000, -0.0670471200000000, -0.0227794700000000 ] - [ 0.0487365400000000, -0.0664807800000000, -0.0225632000000000 ] - [ -0.0485712000000000, -0.0667030200000000, 0.0226401700000000 ] - [ -0.0490671200000000, -0.0669589600000000, 0.0227720700000000 ] - [ -0.0492753900000000, -0.0691242300000000, 0.0284702800000000 ] - [ -0.0490297900000000, -0.0669095800000000, 0.0226940800000000 ] - [ 0.0480546500000000, 0.0675537800000000, 0.0212361500000000 ] - [ 0.0475318300000000, 0.0652779800000000, 0.0154316000000000 ] - [ 0.0480896700000000, 0.0675990300000000, 0.0211629900000000 ] - [ 0.0483973300000000, 0.0677946600000000, 0.0214178100000000 ] - [ -0.0472973900000000, 0.0676749000000000, -0.0210373400000000 ] - [ -0.0486970200000000, 0.0677359000000000, -0.0212514000000000 ] - [ -0.0477043200000000, 0.0675551600000000, -0.0211305100000000 ] - [ -0.0486056200000000, 0.0676501800000000, -0.0214070200000000 ] - [ 0.0010084800000000, -0.0005770600000000, -0.0245332500000000 ] - [ 0.0015171200000000, 0.0006028900000000, -0.0239150000000000 ] - [ 0.0010084800000000, 0.0005770600000000, -0.0245332500000000 ] - [ 0.0015171200000000, -0.0006028900000000, -0.0239150000000000 ] - [ -0.0006777700000000, -0.0000000000000000, 0.0235077900000000 ] - [ -0.0001289500000000, -0.0000000000000000, 0.0251593000000000 ] - [ -0.0009855100000000, -0.0000000000000000, 0.0242770800000000 ] - [ -0.0006217900000000, -0.0000000000000000, 0.0241689300000000 ] - [ -0.0053459400000000, 0.0000695900000000, -0.0346610200000000 ] - [ -0.0030397700000000, 0.0000112700000000, -0.0345884500000000 ] - [ -0.0053459400000000, -0.0000695900000000, -0.0346610200000000 ] - [ -0.0030397700000000, -0.0000112700000000, -0.0345884500000000 ] - [ 0.0044306200000000, -0.0000000000000000, 0.0352201200000000 ] - [ -0.0020881700000000, -0.0000000000000000, 0.0402330400000000 ] - [ 0.0034612500000000, -0.0000000000000000, 0.0345489200000000 ] - [ 0.0031396000000000, -0.0000000000000000, 0.0346872800000000 ] - [ 0.0061043400000000, -0.0007855600000000, -0.0096141800000000 ] - [ 0.0062412100000000, 0.0007942600000000, -0.0097480500000000 ] - [ 0.0061043400000000, 0.0007855600000000, -0.0096141800000000 ] - [ 0.0062412100000000, -0.0007942600000000, -0.0097480500000000 ] - [ -0.0135140600000000, -0.0000000000000000, 0.0014704800000000 ] - [ -0.0046345800000000, -0.0000000000000000, 0.0089362700000000 ] - [ -0.0059699100000000, -0.0000000000000000, 0.0096047500000000 ] - [ -0.0055614100000000, -0.0000000000000000, 0.0097662100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011593000000000, -0.0513715100000000, -0.0123960200000000 ] - [ -0.0012096100000000, -0.0519648800000000, -0.0110561000000000 ] - [ -0.0011944400000000, -0.0521975400000000, -0.0107226600000000 ] - [ -0.0011343600000000, -0.0520723100000000, -0.0108547500000000 ] - [ 0.0012034900000000, -0.0518356700000000, 0.0108939700000000 ] - [ 0.0011822200000000, -0.0518765600000000, 0.0108277700000000 ] - [ 0.0011675800000000, -0.0520563000000000, 0.0107540100000000 ] - [ 0.0011910100000000, -0.0522548500000000, 0.0107968000000000 ] - [ 0.0011886500000000, 0.0519890200000000, 0.0109068800000000 ] - [ 0.0011626600000000, 0.0517868300000000, 0.0108611200000000 ] - [ 0.0011545400000000, 0.0522055900000000, 0.0107620300000000 ] - [ 0.0011731800000000, 0.0521678800000000, 0.0108315400000000 ] - [ -0.0011964200000000, 0.0526743300000000, -0.0092631700000000 ] - [ -0.0011464100000000, 0.0520815500000000, -0.0106006900000000 ] - [ -0.0011607500000000, 0.0518469000000000, -0.0109330800000000 ] - [ -0.0012225300000000, 0.0519707700000000, -0.0108003000000000 ] - [ 0.0047188400000000, 0.0002397400000000, 0.0156298500000000 ] - [ 0.0037498600000000, -0.0000297100000000, 0.0156215300000000 ] - [ 0.0036233500000000, 0.0002303600000000, 0.0152410300000000 ] - [ 0.0045682600000000, -0.0000357800000000, 0.0152470400000000 ] - [ 0.0049907000000000, 0.0002809700000000, -0.0160623000000000 ] - [ 0.0050380700000000, 0.0048358500000000, -0.0159720900000000 ] - [ 0.0049907100000000, -0.0001860100000000, -0.0160881900000000 ] - [ 0.0049917300000000, -0.0005192800000000, -0.0160863400000000 ] - [ -0.0042083200000000, 0.0049605100000000, -0.0153209500000000 ] - [ -0.0041663000000000, 0.0003743400000000, -0.0154052500000000 ] - [ -0.0041662100000000, -0.0004876000000000, -0.0154294400000000 ] - [ -0.0041659300000000, -0.0002151900000000, -0.0154313900000000 ] - [ -0.0050278100000000, -0.0001517400000000, 0.0164882700000000 ] - [ -0.0050414400000000, 0.0000425500000000, 0.0161947000000000 ] - [ -0.0049519800000000, -0.0001500400000000, 0.0156947600000000 ] - [ -0.0049388200000000, 0.0000402000000000, 0.0159827300000000 ] - [ 0.0481703200000000, -0.0674418400000000, 0.0212397800000000 ] - [ 0.0485128400000000, -0.0673086600000000, 0.0215503400000000 ] - [ 0.0483182800000000, -0.0678262600000000, 0.0211110300000000 ] - [ 0.0447828200000000, -0.0668192000000000, 0.0169579800000000 ] - [ -0.0481686600000000, -0.0677859300000000, -0.0209426600000000 ] - [ -0.0481308400000000, -0.0677492000000000, -0.0211621600000000 ] - [ -0.0482497300000000, -0.0676374400000000, -0.0210984000000000 ] - [ -0.0483350000000000, -0.0674979900000000, -0.0212462300000000 ] - [ -0.0034058200000000, -0.0009718900000000, -0.0630778500000000 ] - [ -0.0034459900000000, -0.0010008500000000, -0.0630773700000000 ] - [ -0.0034264200000000, 0.0002795900000000, -0.0630575400000000 ] - [ -0.0034253500000000, 0.0002936100000000, -0.0630578600000000 ] - [ 0.0026396200000000, 0.0005488900000000, 0.0625613600000000 ] - [ 0.0035798800000000, 0.0000102800000000, 0.0630106500000000 ] - [ 0.0041945700000000, 0.0005450000000000, 0.0635467500000000 ] - [ 0.0032751100000000, 0.0000118200000000, 0.0631060400000000 ] - [ 0.0049960400000000, -0.0122289800000000, -0.0384652100000000 ] - [ 0.0050013500000000, -0.0000335500000000, -0.0383006900000000 ] - [ 0.0050012100000000, 0.0021729400000000, -0.0382851200000000 ] - [ 0.0050021500000000, 0.0001120900000000, -0.0382879100000000 ] - [ -0.0051307300000000, -0.0000334400000000, 0.0381545700000000 ] - [ -0.0043013300000000, 0.0004782100000000, 0.0377636800000000 ] - [ -0.0048758500000000, -0.0000316500000000, 0.0384217500000000 ] - [ -0.0056884700000000, 0.0004744100000000, 0.0388057900000000 ] - [ -0.0522547200000000, 0.0676757700000000, 0.0270606800000000 ] - [ -0.0486842000000000, 0.0666469500000000, 0.0228964800000000 ] - [ -0.0485152000000000, 0.0671726900000000, 0.0224480100000000 ] - [ -0.0488349800000000, 0.0670648100000000, 0.0227913800000000 ] - [ 0.0490117900000000, 0.0667177000000000, -0.0229173600000000 ] - [ 0.0486215100000000, 0.0668406100000000, -0.0231769700000000 ] - [ 0.0485188200000000, 0.0669215500000000, -0.0228335000000000 ] - [ 0.0489191600000000, 0.0670449200000000, -0.0230226800000000 ] - [ 0.0485916400000000, -0.0669502900000000, -0.0227204900000000 ] - [ 0.0489918900000000, -0.0668288700000000, -0.0224627800000000 ] - [ 0.0490831300000000, -0.0667410200000000, -0.0228056300000000 ] - [ 0.0486930500000000, -0.0666221700000000, -0.0226187600000000 ] - [ -0.0490910100000000, -0.0664921400000000, 0.0231841900000000 ] - [ -0.0487712600000000, -0.0666014800000000, 0.0228434800000000 ] - [ -0.0453610300000000, -0.0660011900000000, 0.0185840500000000 ] - [ -0.0489183200000000, -0.0670171000000000, 0.0227310900000000 ] - [ 0.0480924400000000, 0.0674910500000000, 0.0212805000000000 ] - [ 0.0516410500000000, 0.0685110400000000, 0.0254482200000000 ] - [ 0.0482444000000000, 0.0678781100000000, 0.0211590700000000 ] - [ 0.0479017300000000, 0.0680095400000000, 0.0208444500000000 ] - [ -0.0482457100000000, 0.0675362100000000, -0.0214563700000000 ] - [ -0.0482836500000000, 0.0675725800000000, -0.0212371300000000 ] - [ -0.0481664600000000, 0.0676822800000000, -0.0213043500000000 ] - [ -0.0480795000000000, 0.0678196200000000, -0.0211530600000000 ] - [ 0.0012131400000000, -0.0003717200000000, -0.0245081000000000 ] - [ 0.0003793000000000, -0.0003665000000000, -0.0245129900000000 ] - [ 0.0004147500000000, -0.0003706700000000, -0.0239496700000000 ] - [ 0.0012386800000000, -0.0003655000000000, -0.0239453600000000 ] - [ -0.0008086900000000, 0.0011469400000000, 0.0242317800000000 ] - [ -0.0008147900000000, 0.0011663000000000, 0.0242321000000000 ] - [ -0.0008112700000000, -0.0004024000000000, 0.0242300000000000 ] - [ -0.0008129400000000, -0.0004391100000000, 0.0242299800000000 ] - [ -0.0033549600000000, -0.0015555600000000, -0.0349397100000000 ] - [ -0.0033341700000000, -0.0000407000000000, -0.0346579900000000 ] - [ -0.0033032600000000, -0.0014020600000000, -0.0343252900000000 ] - [ -0.0033247900000000, -0.0000471900000000, -0.0345611700000000 ] - [ 0.0033309500000000, 0.0001503600000000, 0.0346040900000000 ] - [ 0.0033143800000000, -0.0003166800000000, 0.0346172500000000 ] - [ 0.0033296400000000, -0.0002184100000000, 0.0346086100000000 ] - [ 0.0033310200000000, -0.0005765900000000, 0.0346064200000000 ] - [ 0.0063783000000000, -0.0002988500000000, -0.0095259600000000 ] - [ 0.0051027000000000, -0.0003078300000000, -0.0095138600000000 ] - [ 0.0051091100000000, -0.0003042100000000, -0.0098164000000000 ] - [ 0.0063795300000000, -0.0003134100000000, -0.0098290100000000 ] - [ -0.0057260100000000, -0.0004148000000000, 0.0096822000000000 ] - [ -0.0057438800000000, 0.0002078600000000, 0.0096627100000000 ] - [ -0.0057425200000000, -0.0005521300000000, 0.0096674100000000 ] - [ -0.0057430100000000, -0.0002206800000000, 0.0096683900000000 ]- atom: 49 displacement: [ -0.0016342204224200, 0.0000000000000000, 0.0098655625085925 ] forces: - [ -0.0017435700000000, -0.0521934500000000, -0.0130745100000000 ] - [ -0.0010218600000000, -0.0523676200000000, -0.0113415600000000 ] - [ -0.0012255600000000, -0.0520001300000000, -0.0110420200000000 ] - [ -0.0011220200000000, -0.0519741900000000, -0.0109131700000000 ] - [ 0.0011826100000000, -0.0519591700000000, 0.0110751300000000 ] - [ 0.0010743400000000, -0.0522458900000000, 0.0108369700000000 ] - [ 0.0008570800000000, -0.0519983000000000, 0.0109635000000000 ] - [ 0.0013445300000000, -0.0521090200000000, 0.0100897600000000 ] - [ 0.0008570800000000, 0.0519983000000000, 0.0109635000000000 ] - [ 0.0013445300000000, 0.0521090200000000, 0.0100897600000000 ] - [ 0.0011826100000000, 0.0519591700000000, 0.0110751300000000 ] - [ 0.0010743400000000, 0.0522458900000000, 0.0108369700000000 ] - [ -0.0017435700000000, 0.0521934500000000, -0.0130745100000000 ] - [ -0.0010218600000000, 0.0523676200000000, -0.0113415600000000 ] - [ -0.0012255600000000, 0.0520001300000000, -0.0110420200000000 ] - [ -0.0011220200000000, 0.0519741900000000, -0.0109131700000000 ] - [ 0.0038265700000000, 0.0000769200000000, 0.0151790700000000 ] - [ 0.0045409100000000, -0.0001348900000000, 0.0151856700000000 ] - [ 0.0038265700000000, -0.0000769200000000, 0.0151790700000000 ] - [ 0.0045409100000000, 0.0001348900000000, 0.0151856700000000 ] - [ 0.0048442800000000, -0.0000000000000000, -0.0139432500000000 ] - [ 0.0165182400000000, -0.0000000000000000, 0.0142680300000000 ] - [ 0.0050510500000000, -0.0000000000000000, -0.0161008700000000 ] - [ 0.0046755100000000, -0.0000000000000000, -0.0157510200000000 ] - [ -0.0261586100000000, -0.0000000000000000, 0.0205655400000000 ] - [ -0.0034118300000000, -0.0000000000000000, -0.0127414200000000 ] - [ -0.0039064600000000, -0.0000000000000000, -0.0149843200000000 ] - [ -0.0041704000000000, -0.0000000000000000, -0.0154655000000000 ] - [ -0.0050679000000000, 0.0003748300000000, 0.0156888700000000 ] - [ -0.0048956600000000, 0.0001052900000000, 0.0159358700000000 ] - [ -0.0050679000000000, -0.0003748300000000, 0.0156888700000000 ] - [ -0.0048956600000000, -0.0001052900000000, 0.0159358700000000 ] - [ 0.0481005500000000, -0.0676170600000000, 0.0212443100000000 ] - [ 0.0482807100000000, -0.0675909000000000, 0.0212031600000000 ] - [ 0.0481470100000000, -0.0674799000000000, 0.0210342600000000 ] - [ 0.0531735700000000, -0.0717425800000000, 0.0243359600000000 ] - [ -0.0483778700000000, -0.0680800400000000, -0.0198816000000000 ] - [ -0.0480796700000000, -0.0677457700000000, -0.0210439500000000 ] - [ -0.0481706800000000, -0.0675999000000000, -0.0209904300000000 ] - [ -0.0480596200000000, -0.0677559800000000, -0.0210353600000000 ] - [ -0.0015226000000000, -0.0000000000000000, -0.0664222100000000 ] - [ -0.0071422900000000, -0.0000000000000000, -0.0669941900000000 ] - [ -0.0035121700000000, -0.0000000000000000, -0.0632037300000000 ] - [ -0.0033301400000000, -0.0000000000000000, -0.0631917500000000 ] - [ 0.0039560600000000, -0.0005467800000000, 0.0630662900000000 ] - [ 0.0033888100000000, -0.0001209600000000, 0.0630922400000000 ] - [ 0.0039560600000000, 0.0005467800000000, 0.0630662900000000 ] - [ 0.0033888100000000, 0.0001209600000000, 0.0630922400000000 ] - [ 0.0187178500000000, -0.0000000000000000, -0.1308462900000000 ] - [ 0.0043564500000000, -0.0000000000000000, -0.0396097600000000 ] - [ 0.0050765400000000, -0.0000000000000000, -0.0390113900000000 ] - [ 0.0049360800000000, -0.0000000000000000, -0.0383173800000000 ] - [ -0.0049959200000000, -0.0001113100000000, 0.0383461900000000 ] - [ -0.0056563700000000, -0.0006272900000000, 0.0384899500000000 ] - [ -0.0049959200000000, 0.0001113100000000, 0.0383461900000000 ] - [ -0.0056563700000000, 0.0006272900000000, 0.0384899500000000 ] - [ -0.0541271400000000, 0.0717506900000000, 0.0278329500000000 ] - [ -0.0487747700000000, 0.0667190700000000, 0.0226642600000000 ] - [ -0.0488151800000000, 0.0667246900000000, 0.0227731200000000 ] - [ -0.0487598600000000, 0.0668221700000000, 0.0229191800000000 ] - [ 0.0493160400000000, 0.0672074900000000, -0.0221806900000000 ] - [ 0.0483272300000000, 0.0675698700000000, -0.0215045100000000 ] - [ 0.0487074000000000, 0.0669747100000000, -0.0224842100000000 ] - [ 0.0487162400000000, 0.0666459400000000, -0.0224710800000000 ] - [ 0.0493160400000000, -0.0672074900000000, -0.0221806900000000 ] - [ 0.0483272300000000, -0.0675698700000000, -0.0215045100000000 ] - [ 0.0487074000000000, -0.0669747100000000, -0.0224842100000000 ] - [ 0.0487162400000000, -0.0666459400000000, -0.0224710800000000 ] - [ -0.0488151800000000, -0.0667246900000000, 0.0227731200000000 ] - [ -0.0487598600000000, -0.0668221700000000, 0.0229191800000000 ] - [ -0.0541271400000000, -0.0717506900000000, 0.0278329500000000 ] - [ -0.0487747700000000, -0.0667190700000000, 0.0226642600000000 ] - [ 0.0481470100000000, 0.0674799000000000, 0.0210342600000000 ] - [ 0.0531735700000000, 0.0717425800000000, 0.0243359600000000 ] - [ 0.0481005500000000, 0.0676170600000000, 0.0212443100000000 ] - [ 0.0482807100000000, 0.0675909000000000, 0.0212031600000000 ] - [ -0.0483778700000000, 0.0680800400000000, -0.0198816000000000 ] - [ -0.0480796700000000, 0.0677457700000000, -0.0210439500000000 ] - [ -0.0481706800000000, 0.0675999000000000, -0.0209904300000000 ] - [ -0.0480596200000000, 0.0677559800000000, -0.0210353600000000 ] - [ 0.0015127300000000, -0.0006944100000000, -0.0251231500000000 ] - [ 0.0003228100000000, -0.0005777800000000, -0.0249428900000000 ] - [ 0.0015127300000000, 0.0006944100000000, -0.0251231500000000 ] - [ 0.0003228100000000, 0.0005777800000000, -0.0249428900000000 ] - [ 0.0004537800000000, -0.0000000000000000, 0.0229838200000000 ] - [ -0.0018405300000000, -0.0000000000000000, 0.0234773300000000 ] - [ -0.0006932700000000, -0.0000000000000000, 0.0240980900000000 ] - [ -0.0008666600000000, -0.0000000000000000, 0.0240537800000000 ] - [ -0.0036110300000000, 0.0002042800000000, -0.0328375900000000 ] - [ -0.0032700100000000, 0.0000635800000000, -0.0345440600000000 ] - [ -0.0036110300000000, -0.0002042800000000, -0.0328375900000000 ] - [ -0.0032700100000000, -0.0000635800000000, -0.0345440600000000 ] - [ 0.0026101900000000, -0.0000000000000000, 0.0342466000000000 ] - [ -0.0026975200000000, -0.0000000000000000, 0.0410472100000000 ] - [ 0.0033323900000000, -0.0000000000000000, 0.0346889400000000 ] - [ 0.0031394300000000, -0.0000000000000000, 0.0348587400000000 ] - [ 0.0063076300000000, -0.0002272200000000, -0.0087209400000000 ] - [ 0.0053105400000000, -0.0000167300000000, -0.0087741500000000 ] - [ 0.0063076300000000, 0.0002272200000000, -0.0087209400000000 ] - [ 0.0053105400000000, 0.0000167300000000, -0.0087741500000000 ] - [ 0.0007798100000000, -0.0000000000000000, 0.0157265600000000 ] - [ -0.0051255300000000, -0.0000000000000000, 0.0088536200000000 ] - [ -0.0057040500000000, -0.0000000000000000, 0.0098958300000000 ] - [ -0.0056469300000000, -0.0000000000000000, 0.0097173600000000 ]- atom: 49 displacement: [ 0.0016342204224200, 0.0000000000000000, -0.0098655625085925 ] forces: - [ -0.0006032700000000, -0.0518353200000000, -0.0085830200000000 ] - [ -0.0013355900000000, -0.0516771400000000, -0.0103173400000000 ] - [ -0.0011290300000000, -0.0520443000000000, -0.0106162100000000 ] - [ -0.0012339000000000, -0.0520710500000000, -0.0107450200000000 ] - [ 0.0011722000000000, -0.0520853500000000, 0.0105833700000000 ] - [ 0.0012808000000000, -0.0517976500000000, 0.0108196700000000 ] - [ 0.0014967600000000, -0.0520452100000000, 0.0106955300000000 ] - [ 0.0010134600000000, -0.0519295700000000, 0.0115642000000000 ] - [ 0.0014967600000000, 0.0520452100000000, 0.0106955300000000 ] - [ 0.0010134600000000, 0.0519295700000000, 0.0115642000000000 ] - [ 0.0011722000000000, 0.0520853500000000, 0.0105833700000000 ] - [ 0.0012808000000000, 0.0517976500000000, 0.0108196700000000 ] - [ -0.0006032700000000, 0.0518353200000000, -0.0085830200000000 ] - [ -0.0013355900000000, 0.0516771400000000, -0.0103173400000000 ] - [ -0.0011290300000000, 0.0520443000000000, -0.0106162100000000 ] - [ -0.0012339000000000, 0.0520710500000000, -0.0107450200000000 ] - [ 0.0045036600000000, -0.0000763100000000, 0.0156827000000000 ] - [ 0.0037890700000000, 0.0001324100000000, 0.0156745000000000 ] - [ 0.0045036600000000, 0.0000763100000000, 0.0156827000000000 ] - [ 0.0037890700000000, -0.0001324100000000, 0.0156745000000000 ] - [ 0.0051316800000000, -0.0000000000000000, -0.0182265900000000 ] - [ -0.0070290500000000, -0.0000000000000000, -0.0465504100000000 ] - [ 0.0049298900000000, -0.0000000000000000, -0.0160744100000000 ] - [ 0.0053044200000000, -0.0000000000000000, -0.0164199700000000 ] - [ 0.0191231600000000, -0.0000000000000000, -0.0520561400000000 ] - [ -0.0049203200000000, -0.0000000000000000, -0.0181161300000000 ] - [ -0.0044234900000000, -0.0000000000000000, -0.0158764500000000 ] - [ -0.0041602200000000, -0.0000000000000000, -0.0153956700000000 ] - [ -0.0049119600000000, -0.0003713500000000, 0.0164841600000000 ] - [ -0.0050851500000000, -0.0001036700000000, 0.0162377100000000 ] - [ -0.0049119600000000, 0.0003713500000000, 0.0164841600000000 ] - [ -0.0050851500000000, 0.0001036700000000, 0.0162377100000000 ] - [ 0.0483146600000000, -0.0677025400000000, 0.0211551900000000 ] - [ 0.0481353000000000, -0.0677256100000000, 0.0211954900000000 ] - [ 0.0482661200000000, -0.0678398500000000, 0.0213612100000000 ] - [ 0.0432369900000000, -0.0635648800000000, 0.0181027100000000 ] - [ -0.0480401100000000, -0.0672391900000000, -0.0225114200000000 ] - [ -0.0483339800000000, -0.0675734900000000, -0.0213538000000000 ] - [ -0.0482458300000000, -0.0677183800000000, -0.0214086300000000 ] - [ -0.0483538200000000, -0.0675637000000000, -0.0213621800000000 ] - [ -0.0053118300000000, -0.0000000000000000, -0.0597021000000000 ] - [ 0.0002823100000000, -0.0000000000000000, -0.0591314300000000 ] - [ -0.0033399300000000, -0.0000000000000000, -0.0629129500000000 ] - [ -0.0035206500000000, -0.0000000000000000, -0.0629257300000000 ] - [ 0.0028950700000000, 0.0005449100000000, 0.0630492300000000 ] - [ 0.0034640400000000, 0.0001211600000000, 0.0630247400000000 ] - [ 0.0028950700000000, -0.0005449100000000, 0.0630492300000000 ] - [ 0.0034640400000000, -0.0001211600000000, 0.0630247400000000 ] - [ -0.0095090600000000, -0.0000000000000000, 0.0545070400000000 ] - [ 0.0056514800000000, -0.0000000000000000, -0.0369607700000000 ] - [ 0.0049258200000000, -0.0000000000000000, -0.0375656900000000 ] - [ 0.0050680500000000, -0.0000000000000000, -0.0382588300000000 ] - [ -0.0050075400000000, 0.0001106400000000, 0.0382299700000000 ] - [ -0.0043503300000000, 0.0006276400000000, 0.0380867700000000 ] - [ -0.0050075400000000, -0.0001106400000000, 0.0382299700000000 ] - [ -0.0043503300000000, -0.0006276400000000, 0.0380867700000000 ] - [ -0.0434507100000000, 0.0618737400000000, 0.0177942600000000 ] - [ -0.0488296100000000, 0.0669472600000000, 0.0229673500000000 ] - [ -0.0487937300000000, 0.0669393200000000, 0.0228638400000000 ] - [ -0.0488468000000000, 0.0668439500000000, 0.0227173000000000 ] - [ 0.0482934300000000, 0.0664605600000000, -0.0234525100000000 ] - [ 0.0492774400000000, 0.0660985900000000, -0.0241222900000000 ] - [ 0.0489004700000000, 0.0666907700000000, -0.0231514700000000 ] - [ 0.0488907300000000, 0.0670194800000000, -0.0231633300000000 ] - [ 0.0482934300000000, -0.0664605600000000, -0.0234525100000000 ] - [ 0.0492774400000000, -0.0660985900000000, -0.0241222900000000 ] - [ 0.0489004700000000, -0.0666907700000000, -0.0231514700000000 ] - [ 0.0488907300000000, -0.0670194800000000, -0.0231633300000000 ] - [ -0.0487937300000000, -0.0669393200000000, 0.0228638400000000 ] - [ -0.0488468000000000, -0.0668439500000000, 0.0227173000000000 ] - [ -0.0434507100000000, -0.0618737400000000, 0.0177942600000000 ] - [ -0.0488296100000000, -0.0669472600000000, 0.0229673500000000 ] - [ 0.0482661200000000, 0.0678398500000000, 0.0213612100000000 ] - [ 0.0432369900000000, 0.0635648800000000, 0.0181027100000000 ] - [ 0.0483146600000000, 0.0677025400000000, 0.0211551900000000 ] - [ 0.0481353000000000, 0.0677256100000000, 0.0211954900000000 ] - [ -0.0480401100000000, 0.0672391900000000, -0.0225114200000000 ] - [ -0.0483339800000000, 0.0675734900000000, -0.0213538000000000 ] - [ -0.0482458300000000, 0.0677183800000000, -0.0214086300000000 ] - [ -0.0483538200000000, 0.0675637000000000, -0.0213621800000000 ] - [ 0.0001153700000000, 0.0006918300000000, -0.0233389600000000 ] - [ 0.0012929400000000, 0.0005703400000000, -0.0235212900000000 ] - [ 0.0001153700000000, -0.0006918300000000, -0.0233389600000000 ] - [ 0.0012929400000000, -0.0005703400000000, -0.0235212900000000 ] - [ -0.0020777200000000, -0.0000000000000000, 0.0254733400000000 ] - [ 0.0002099900000000, -0.0000000000000000, 0.0249735700000000 ] - [ -0.0009292000000000, -0.0000000000000000, 0.0243601800000000 ] - [ -0.0007577500000000, -0.0000000000000000, 0.0244041100000000 ] - [ -0.0030438300000000, -0.0002199000000000, -0.0363691700000000 ] - [ -0.0033893900000000, -0.0000624900000000, -0.0346736200000000 ] - [ -0.0030438300000000, 0.0002199000000000, -0.0363691700000000 ] - [ -0.0033893900000000, 0.0000624900000000, -0.0346736200000000 ] - [ 0.0040423600000000, -0.0000000000000000, 0.0349700600000000 ] - [ 0.0090793600000000, -0.0000000000000000, 0.0284503500000000 ] - [ 0.0033257500000000, -0.0000000000000000, 0.0345280300000000 ] - [ 0.0035179400000000, -0.0000000000000000, 0.0343610300000000 ] - [ 0.0051785800000000, 0.0002289600000000, -0.0106168300000000 ] - [ 0.0061699900000000, 0.0000149200000000, -0.0105606100000000 ] - [ 0.0051785800000000, -0.0002289600000000, -0.0106168300000000 ] - [ 0.0061699900000000, -0.0000149200000000, -0.0105606100000000 ] - [ -0.0120466400000000, -0.0000000000000000, 0.0037534100000000 ] - [ -0.0063546200000000, -0.0000000000000000, 0.0104835100000000 ] - [ -0.0057793300000000, -0.0000000000000000, 0.0094437700000000 ] - [ -0.0058374200000000, -0.0000000000000000, 0.0096204800000000 ]- atom: 57 displacement: [ 0.0099999999940278, 0.0000000000000000, -0.0000003456071207 ] forces: - [ 0.0580490500000000, -0.0715038400000000, 0.0148845100000000 ] - [ -0.0018272900000000, -0.0522387000000000, -0.0101271500000000 ] - [ -0.0010561400000000, -0.0521768200000000, -0.0107300200000000 ] - [ -0.0012628500000000, -0.0519491000000000, -0.0108941000000000 ] - [ 0.0010067700000000, -0.0519758400000000, 0.0106816900000000 ] - [ 0.0012650100000000, -0.0521135700000000, 0.0108561800000000 ] - [ 0.0010123400000000, -0.0520248000000000, 0.0107172200000000 ] - [ 0.0011601500000000, -0.0528975600000000, 0.0095669400000000 ] - [ 0.0011522900000000, 0.0521965500000000, 0.0108948700000000 ] - [ 0.0021546500000000, 0.0516659800000000, 0.0116882700000000 ] - [ 0.0011870600000000, 0.0519162400000000, 0.0108607000000000 ] - [ 0.0012401600000000, 0.0524776600000000, 0.0111690100000000 ] - [ 0.0008691100000000, 0.0504851200000000, -0.0079340600000000 ] - [ -0.0014752300000000, 0.0519727800000000, -0.0108957600000000 ] - [ -0.0004308300000000, 0.0520886400000000, -0.0106479200000000 ] - [ -0.0015257100000000, 0.0519427500000000, -0.0107631300000000 ] - [ 0.0047025600000000, 0.0002749300000000, 0.0155161000000000 ] - [ 0.0037061300000000, -0.0004206400000000, 0.0150915300000000 ] - [ 0.0046738700000000, -0.0004758000000000, 0.0156369000000000 ] - [ 0.0038858200000000, 0.0000231200000000, 0.0151432600000000 ] - [ 0.0035559400000000, -0.0003871100000000, -0.0157564300000000 ] - [ 0.0047310300000000, 0.0024794000000000, -0.0141782400000000 ] - [ 0.0049626000000000, 0.0001963500000000, -0.0163137000000000 ] - [ 0.0049100800000000, -0.0001290600000000, -0.0157879100000000 ] - [ 0.0065667300000000, -0.0037170200000000, -0.0190266600000000 ] - [ -0.0047850100000000, -0.0002211300000000, -0.0157299000000000 ] - [ -0.0040654900000000, 0.0001583600000000, -0.0154242500000000 ] - [ -0.0043439600000000, -0.0000053600000000, -0.0154939500000000 ] - [ -0.0043734900000000, -0.0002073300000000, 0.0160789700000000 ] - [ -0.0057021000000000, 0.0001885500000000, 0.0161249800000000 ] - [ -0.0047535500000000, 0.0000503100000000, 0.0158866900000000 ] - [ -0.0053299800000000, -0.0000089200000000, 0.0160915100000000 ] - [ 0.0485840700000000, -0.0679287700000000, 0.0210963800000000 ] - [ 0.0481165900000000, -0.0673139100000000, 0.0213080900000000 ] - [ 0.0486635100000000, -0.0672790100000000, 0.0213915400000000 ] - [ 0.0482687400000000, -0.0686142700000000, 0.0209003500000000 ] - [ -0.0488953400000000, -0.0677012200000000, -0.0210701000000000 ] - [ -0.0477147400000000, -0.0677379600000000, -0.0207717400000000 ] - [ -0.0486579200000000, -0.0679748000000000, -0.0210111900000000 ] - [ -0.0480215600000000, -0.0675464300000000, -0.0210731400000000 ] - [ -0.0012796600000000, 0.0038735000000000, -0.0577007300000000 ] - [ -0.0027981700000000, -0.0002388500000000, -0.0636591600000000 ] - [ -0.0036503900000000, -0.0002563900000000, -0.0629790700000000 ] - [ -0.0032599800000000, 0.0000246100000000, -0.0630524800000000 ] - [ 0.0024232000000000, -0.0000759100000000, 0.0632528400000000 ] - [ 0.0039624700000000, -0.0000052400000000, 0.0630659200000000 ] - [ 0.0028181900000000, 0.0000345000000000, 0.0630857400000000 ] - [ 0.0037915200000000, 0.0000031300000000, 0.0630686700000000 ] - [ 0.0054838200000000, -0.0034405000000000, -0.0436096900000000 ] - [ 0.0052270500000000, 0.0001161300000000, -0.0382235300000000 ] - [ 0.0047679600000000, 0.0002875500000000, -0.0383383500000000 ] - [ 0.0052648800000000, -0.0000320200000000, -0.0382007700000000 ] - [ -0.0040802800000000, -0.0002109500000000, 0.0389594500000000 ] - [ -0.0046818400000000, 0.0001834800000000, 0.0378559500000000 ] - [ -0.0046000300000000, 0.0002824200000000, 0.0382557700000000 ] - [ -0.0049332000000000, -0.0001134700000000, 0.0382100900000000 ] - [ -0.1507518300000000, 0.0876544600000000, 0.0028630100000000 ] - [ -0.0466625500000000, 0.0667791400000000, 0.0234411000000000 ] - [ -0.0491925400000000, 0.0667981800000000, 0.0224276600000000 ] - [ -0.0486103200000000, 0.0668057600000000, 0.0228359400000000 ] - [ 0.0492060500000000, 0.0676852900000000, -0.0232407700000000 ] - [ 0.0489999200000000, 0.0667812100000000, -0.0226948400000000 ] - [ 0.0492025100000000, 0.0664929800000000, -0.0229095800000000 ] - [ 0.0490002500000000, 0.0669719100000000, -0.0228048700000000 ] - [ 0.0487068100000000, -0.0669046400000000, -0.0231163800000000 ] - [ 0.0489000900000000, -0.0663810700000000, -0.0226974400000000 ] - [ 0.0486715900000000, -0.0667285100000000, -0.0228699800000000 ] - [ 0.0491339300000000, -0.0672076900000000, -0.0227131900000000 ] - [ -0.0505393400000000, -0.0671412600000000, 0.0227072100000000 ] - [ -0.0485694600000000, -0.0667412900000000, 0.0228765700000000 ] - [ -0.0509867700000000, -0.0657023200000000, 0.0243035000000000 ] - [ -0.0485324500000000, -0.0667394500000000, 0.0228598200000000 ] - [ 0.0517410000000000, 0.0681831800000000, 0.0195230200000000 ] - [ 0.0577249800000000, 0.0668962200000000, 0.0207401000000000 ] - [ 0.0482772900000000, 0.0676360000000000, 0.0211843800000000 ] - [ 0.0481894600000000, 0.0676981400000000, 0.0211822200000000 ] - [ -0.0484229100000000, 0.0677508100000000, -0.0212979400000000 ] - [ -0.0477410500000000, 0.0675190000000000, -0.0211907800000000 ] - [ -0.0484996500000000, 0.0676804300000000, -0.0213587500000000 ] - [ -0.0477296200000000, 0.0675843900000000, -0.0211347500000000 ] - [ 0.0030753900000000, -0.0013839900000000, -0.0260229600000000 ] - [ 0.0000043900000000, -0.0005087900000000, -0.0249405700000000 ] - [ 0.0011774000000000, -0.0004839700000000, -0.0241317900000000 ] - [ 0.0004163600000000, 0.0002220500000000, -0.0243410300000000 ] - [ 0.0031872000000000, 0.0040748100000000, 0.0207595000000000 ] - [ -0.0019135400000000, 0.0003821100000000, 0.0236063600000000 ] - [ -0.0005870700000000, 0.0002849900000000, 0.0243205100000000 ] - [ -0.0010564100000000, -0.0000350400000000, 0.0242207700000000 ] - [ 0.0036947300000000, 0.0040674600000000, -0.0389853900000000 ] - [ -0.0040962700000000, 0.0002497100000000, -0.0347878800000000 ] - [ -0.0027813100000000, 0.0004094600000000, -0.0348240000000000 ] - [ -0.0035546600000000, -0.0001386500000000, -0.0346462600000000 ] - [ 0.0028244100000000, 0.0002646500000000, 0.0339177600000000 ] - [ 0.0031099600000000, -0.0001159800000000, 0.0353079100000000 ] - [ 0.0032685400000000, 0.0000583600000000, 0.0345831700000000 ] - [ 0.0033463200000000, 0.0000367700000000, 0.0345524400000000 ] - [ 0.0091534900000000, -0.0036683100000000, -0.0060951000000000 ] - [ 0.0048069300000000, -0.0006735700000000, -0.0090503700000000 ] - [ 0.0060129200000000, -0.0005862100000000, -0.0095624500000000 ] - [ 0.0054393200000000, 0.0001530200000000, -0.0096504200000000 ] - [ -0.0039857200000000, -0.0000676500000000, 0.0099682800000000 ] - [ -0.0062516000000000, 0.0000287500000000, 0.0096897200000000 ] - [ -0.0054785800000000, 0.0000690300000000, 0.0096496300000000 ] - [ -0.0059862100000000, -0.0000096400000000, 0.0095999200000000 ]- atom: 57 displacement: [ -0.0099999999940278, 0.0000000000000000, 0.0000003456071207 ] forces: - [ -0.0627502000000000, -0.0316189800000000, -0.0381316100000000 ] - [ -0.0005120500000000, -0.0518067000000000, -0.0115279800000000 ] - [ -0.0013070600000000, -0.0518655300000000, -0.0109305200000000 ] - [ -0.0010924800000000, -0.0520953000000000, -0.0107641900000000 ] - [ 0.0013504100000000, -0.0520667400000000, 0.0109765200000000 ] - [ 0.0010911500000000, -0.0519285600000000, 0.0108006000000000 ] - [ 0.0013420500000000, -0.0520180900000000, 0.0109373400000000 ] - [ 0.0011956900000000, -0.0511338200000000, 0.0120844600000000 ] - [ 0.0012029900000000, 0.0518494200000000, 0.0107659800000000 ] - [ 0.0001864300000000, 0.0523877500000000, 0.0099628000000000 ] - [ 0.0011687100000000, 0.0521280000000000, 0.0107976900000000 ] - [ 0.0011158700000000, 0.0515624000000000, 0.0104815300000000 ] - [ -0.0032478100000000, 0.0535812500000000, -0.0137521600000000 ] - [ -0.0008799300000000, 0.0520675600000000, -0.0107618900000000 ] - [ -0.0019285300000000, 0.0519552900000000, -0.0110092900000000 ] - [ -0.0008296300000000, 0.0521012300000000, -0.0108925600000000 ] - [ 0.0036318700000000, -0.0002701100000000, 0.0153449700000000 ] - [ 0.0046199900000000, 0.0004233600000000, 0.0157700000000000 ] - [ 0.0036590900000000, 0.0004744800000000, 0.0152245200000000 ] - [ 0.0044455300000000, -0.0000229500000000, 0.0157206400000000 ] - [ 0.0064333300000000, 0.0003884100000000, -0.0164278100000000 ] - [ 0.0052250900000000, -0.0024981500000000, -0.0180197000000000 ] - [ 0.0050183200000000, -0.0001956400000000, -0.0158602100000000 ] - [ 0.0050713400000000, 0.0001268600000000, -0.0163847200000000 ] - [ -0.0148739300000000, 0.0034873100000000, -0.0119881800000000 ] - [ -0.0035447500000000, 0.0002123800000000, -0.0151419400000000 ] - [ -0.0042653600000000, -0.0001546900000000, -0.0154248100000000 ] - [ -0.0039870200000000, 0.0000055700000000, -0.0153680600000000 ] - [ -0.0056114300000000, 0.0002102600000000, 0.0161004600000000 ] - [ -0.0042787000000000, -0.0001846600000000, 0.0160497800000000 ] - [ -0.0052290500000000, -0.0000503300000000, 0.0162902900000000 ] - [ -0.0046496800000000, 0.0000093500000000, 0.0160834600000000 ] - [ 0.0478326300000000, -0.0673887900000000, 0.0213056100000000 ] - [ 0.0483019200000000, -0.0680013700000000, 0.0210955800000000 ] - [ 0.0477468900000000, -0.0680393200000000, 0.0210162200000000 ] - [ 0.0481472700000000, -0.0666981800000000, 0.0215099800000000 ] - [ -0.0475198600000000, -0.0676162200000000, -0.0213220100000000 ] - [ -0.0486990800000000, -0.0675810600000000, -0.0216193600000000 ] - [ -0.0477554000000000, -0.0673439000000000, -0.0213844300000000 ] - [ -0.0483943300000000, -0.0677734400000000, -0.0213233200000000 ] - [ -0.0055874500000000, -0.0038583500000000, -0.0683850500000000 ] - [ -0.0040446300000000, 0.0002449000000000, -0.0624464900000000 ] - [ -0.0032018400000000, 0.0002549900000000, -0.0631379100000000 ] - [ -0.0035913700000000, -0.0000237300000000, -0.0630645100000000 ] - [ 0.0044244500000000, 0.0000768700000000, 0.0628578600000000 ] - [ 0.0028870700000000, 0.0000008400000000, 0.0630452800000000 ] - [ 0.0040336100000000, -0.0000354100000000, 0.0630288000000000 ] - [ 0.0030590900000000, -0.0000034200000000, 0.0630481400000000 ] - [ 0.0045497200000000, 0.0034535700000000, -0.0329422400000000 ] - [ 0.0047714100000000, -0.0001178300000000, -0.0383545600000000 ] - [ 0.0052352000000000, -0.0002880900000000, -0.0382391200000000 ] - [ 0.0047381200000000, 0.0000319500000000, -0.0383761100000000 ] - [ -0.0059214800000000, 0.0002091600000000, 0.0376178800000000 ] - [ -0.0053192800000000, -0.0001872200000000, 0.0387132100000000 ] - [ -0.0054050700000000, -0.0002820600000000, 0.0383179700000000 ] - [ -0.0050682800000000, 0.0001124600000000, 0.0383643300000000 ] - [ 0.0555914100000000, 0.0454979400000000, 0.0444337600000000 ] - [ -0.0509435800000000, 0.0668932500000000, 0.0221826600000000 ] - [ -0.0484039400000000, 0.0668445100000000, 0.0231974400000000 ] - [ -0.0489961700000000, 0.0668604700000000, 0.0227978600000000 ] - [ 0.0484054000000000, 0.0659830900000000, -0.0223958400000000 ] - [ 0.0486094600000000, 0.0668845200000000, -0.0229416500000000 ] - [ 0.0484018000000000, 0.0671732800000000, -0.0227269300000000 ] - [ 0.0486098200000000, 0.0666926600000000, -0.0228341900000000 ] - [ 0.0488995500000000, -0.0667609300000000, -0.0225166700000000 ] - [ 0.0487002000000000, -0.0672886600000000, -0.0229435800000000 ] - [ 0.0489339100000000, -0.0669381100000000, -0.0227628100000000 ] - [ 0.0484724600000000, -0.0664585500000000, -0.0229197000000000 ] - [ -0.0470693100000000, -0.0665069800000000, 0.0229453300000000 ] - [ -0.0490386800000000, -0.0669251100000000, 0.0227625000000000 ] - [ -0.0466331200000000, -0.0680286800000000, 0.0213218900000000 ] - [ -0.0490772500000000, -0.0669244400000000, 0.0227800900000000 ] - [ 0.0446803200000000, 0.0671350800000000, 0.0228679700000000 ] - [ 0.0385524800000000, 0.0684340700000000, 0.0216411300000000 ] - [ 0.0481371000000000, 0.0676826800000000, 0.0212120900000000 ] - [ 0.0482270500000000, 0.0676201200000000, 0.0212142500000000 ] - [ -0.0479916600000000, 0.0675673900000000, -0.0211019500000000 ] - [ -0.0486746100000000, 0.0677997700000000, -0.0212099600000000 ] - [ -0.0479152900000000, 0.0676360700000000, -0.0210441500000000 ] - [ -0.0486872600000000, 0.0677330600000000, -0.0212665200000000 ] - [ -0.0014561800000000, 0.0013345400000000, -0.0224822200000000 ] - [ 0.0016200800000000, 0.0005193300000000, -0.0235115900000000 ] - [ 0.0004511900000000, 0.0004817500000000, -0.0243338800000000 ] - [ 0.0012080000000000, -0.0002225500000000, -0.0241180900000000 ] - [ -0.0047704400000000, -0.0039713700000000, 0.0275817800000000 ] - [ 0.0002977500000000, -0.0003972500000000, 0.0248606000000000 ] - [ -0.0010340200000000, -0.0002815900000000, 0.0241369100000000 ] - [ -0.0005683000000000, 0.0000348700000000, 0.0242366300000000 ] - [ -0.0104345400000000, -0.0041970800000000, -0.0301071600000000 ] - [ -0.0025629600000000, -0.0002489300000000, -0.0344295100000000 ] - [ -0.0038861100000000, -0.0004075000000000, -0.0343841500000000 ] - [ -0.0031031500000000, 0.0001380500000000, -0.0345714300000000 ] - [ 0.0038364000000000, -0.0002654200000000, 0.0353033500000000 ] - [ 0.0035439500000000, 0.0001149000000000, 0.0339131900000000 ] - [ 0.0033909500000000, -0.0000576800000000, 0.0346334600000000 ] - [ 0.0033120900000000, -0.0000352100000000, 0.0346655700000000 ] - [ 0.0024126600000000, 0.0035506300000000, -0.0131175300000000 ] - [ 0.0066768700000000, 0.0006821200000000, -0.0102942400000000 ] - [ 0.0054801600000000, 0.0005883000000000, -0.0097679000000000 ] - [ 0.0060438200000000, -0.0001532900000000, -0.0096870600000000 ] - [ -0.0074993800000000, 0.0000681800000000, 0.0093734700000000 ] - [ -0.0052334900000000, -0.0000297200000000, 0.0096484500000000 ] - [ -0.0060067700000000, -0.0000691300000000, 0.0096885400000000 ] - [ -0.0054981500000000, 0.0000105500000000, 0.0097386300000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0197969600000000, -0.0352013900000000, -0.0204406400000000 ] - [ -0.0009107900000000, -0.0520994400000000, -0.0113731300000000 ] - [ -0.0012077200000000, -0.0520450300000000, -0.0107088000000000 ] - [ -0.0011958300000000, -0.0520670200000000, -0.0108398200000000 ] - [ 0.0014519900000000, -0.0517986500000000, 0.0110241800000000 ] - [ 0.0009862100000000, -0.0519997300000000, 0.0106022100000000 ] - [ 0.0009097700000000, -0.0521177000000000, 0.0105779900000000 ] - [ 0.0011490700000000, -0.0510431300000000, 0.0118508500000000 ] - [ 0.0011762400000000, 0.0519156200000000, 0.0109224800000000 ] - [ 0.0028833000000000, 0.0507012500000000, 0.0110481000000000 ] - [ 0.0011510300000000, 0.0521200100000000, 0.0107998400000000 ] - [ 0.0011460000000000, 0.0512482400000000, 0.0101701400000000 ] - [ -0.0022487500000000, 0.0534166000000000, -0.0124776100000000 ] - [ -0.0012892200000000, 0.0521895300000000, -0.0105290000000000 ] - [ -0.0019260200000000, 0.0516821500000000, -0.0114025200000000 ] - [ -0.0009679700000000, 0.0519315200000000, -0.0108678900000000 ] - [ 0.0043941300000000, 0.0003525800000000, 0.0154534900000000 ] - [ 0.0039865200000000, -0.0007997900000000, 0.0156076300000000 ] - [ 0.0041971700000000, -0.0002865200000000, 0.0153420600000000 ] - [ 0.0044834700000000, -0.0002085500000000, 0.0155685800000000 ] - [ 0.0047272200000000, 0.0005193400000000, -0.0159458600000000 ] - [ 0.0060564100000000, 0.0011020700000000, -0.0156362600000000 ] - [ 0.0050439500000000, -0.0004441900000000, -0.0160597100000000 ] - [ 0.0048943800000000, -0.0005410900000000, -0.0161840900000000 ] - [ -0.0089877000000000, 0.0612461200000000, 0.0191099800000000 ] - [ -0.0038857600000000, 0.0003819600000000, -0.0151576500000000 ] - [ -0.0040977500000000, -0.0007636800000000, -0.0145414000000000 ] - [ -0.0041414600000000, -0.0001891800000000, -0.0154769600000000 ] - [ -0.0050911500000000, -0.0001464100000000, 0.0161426100000000 ] - [ -0.0049084400000000, 0.0000143200000000, 0.0163423800000000 ] - [ -0.0051321600000000, -0.0003324900000000, 0.0162450100000000 ] - [ -0.0049250800000000, -0.0000593200000000, 0.0158985100000000 ] - [ 0.0479486300000000, -0.0671196400000000, 0.0212571800000000 ] - [ 0.0485529700000000, -0.0672029900000000, 0.0216238100000000 ] - [ 0.0485893100000000, -0.0678111400000000, 0.0212888900000000 ] - [ 0.0471912000000000, -0.0669176500000000, 0.0220171000000000 ] - [ -0.0481403000000000, -0.0679679300000000, -0.0205352700000000 ] - [ -0.0482424600000000, -0.0678262700000000, -0.0213296200000000 ] - [ -0.0479028200000000, -0.0671652300000000, -0.0213054800000000 ] - [ -0.0482464300000000, -0.0675362600000000, -0.0211067400000000 ] - [ -0.0030536400000000, -0.0018725600000000, -0.0633383500000000 ] - [ -0.0038966100000000, -0.0002878000000000, -0.0630750500000000 ] - [ -0.0035000500000000, 0.0000458100000000, -0.0631191900000000 ] - [ -0.0034009900000000, 0.0002461000000000, -0.0630787600000000 ] - [ 0.0033183000000000, -0.0001824700000000, 0.0627609500000000 ] - [ 0.0036626400000000, 0.0002324600000000, 0.0632316300000000 ] - [ 0.0037017000000000, 0.0000283500000000, 0.0630856600000000 ] - [ 0.0031555300000000, 0.0000716900000000, 0.0630337300000000 ] - [ 0.0027086300000000, 0.0008345400000000, -0.0336503200000000 ] - [ 0.0049229400000000, -0.0001862500000000, -0.0384165600000000 ] - [ 0.0051307900000000, 0.0003422200000000, -0.0383755000000000 ] - [ 0.0048768700000000, 0.0002317400000000, -0.0383197800000000 ] - [ -0.0053736300000000, -0.0001159100000000, 0.0378492000000000 ] - [ -0.0043314200000000, 0.0000074300000000, 0.0376575300000000 ] - [ -0.0047878300000000, 0.0000896000000000, 0.0381801100000000 ] - [ -0.0053534600000000, 0.0002113500000000, 0.0384189500000000 ] - [ -0.0277602900000000, -0.0402490900000000, 0.0010111700000000 ] - [ -0.0488516200000000, 0.0667477900000000, 0.0227289700000000 ] - [ -0.0488266800000000, 0.0695837500000000, 0.0235399700000000 ] - [ -0.0488307400000000, 0.0670116900000000, 0.0227719200000000 ] - [ 0.0491430800000000, 0.0676110000000000, -0.0232340800000000 ] - [ 0.0486629700000000, 0.0668550000000000, -0.0230933200000000 ] - [ 0.0479558800000000, 0.0676088300000000, -0.0221397600000000 ] - [ 0.0488558400000000, 0.0668562300000000, -0.0229265400000000 ] - [ 0.0487297900000000, -0.0672483500000000, -0.0228021000000000 ] - [ 0.0492551800000000, -0.0670074600000000, -0.0214255800000000 ] - [ 0.0489085100000000, -0.0665812900000000, -0.0227611600000000 ] - [ 0.0484276300000000, -0.0662795700000000, -0.0228192700000000 ] - [ -0.0484858800000000, -0.0618130300000000, 0.0211264700000000 ] - [ -0.0488949000000000, -0.0667080800000000, 0.0228559500000000 ] - [ -0.0499697800000000, -0.0566239500000000, 0.0232410900000000 ] - [ -0.0488954400000000, -0.0671039200000000, 0.0227604700000000 ] - [ 0.0477133300000000, 0.0666477600000000, 0.0218762300000000 ] - [ 0.0489859900000000, 0.0654080700000000, 0.0214712400000000 ] - [ 0.0482298700000000, 0.0679766600000000, 0.0211676400000000 ] - [ 0.0481717900000000, 0.0680001100000000, 0.0211417200000000 ] - [ -0.0482312000000000, 0.0678676000000000, -0.0215880200000000 ] - [ -0.0481380100000000, 0.0675881200000000, -0.0212820300000000 ] - [ -0.0480347200000000, 0.0678432800000000, -0.0210153700000000 ] - [ -0.0484490600000000, 0.0676390000000000, -0.0212610900000000 ] - [ -0.0015425200000000, 0.0017110800000000, -0.0212069700000000 ] - [ 0.0007055600000000, -0.0000012300000000, -0.0241364300000000 ] - [ 0.0000531300000000, -0.0009532600000000, -0.0236739900000000 ] - [ 0.0011394300000000, -0.0002597600000000, -0.0241573400000000 ] - [ 0.0041964500000000, 0.0064356000000000, 0.0191657300000000 ] - [ -0.0002930400000000, 0.0005225000000000, 0.0244174400000000 ] - [ -0.0006477400000000, -0.0009993000000000, 0.0240002000000000 ] - [ -0.0007850400000000, -0.0003141900000000, 0.0241005900000000 ] - [ 0.0008078300000000, 0.0040004400000000, -0.0376034700000000 ] - [ -0.0030171700000000, 0.0000196200000000, -0.0346867300000000 ] - [ -0.0029121400000000, -0.0009652800000000, -0.0353717400000000 ] - [ -0.0033580100000000, -0.0000840900000000, -0.0345429900000000 ] - [ 0.0031999800000000, 0.0002375300000000, 0.0346298000000000 ] - [ 0.0037402500000000, 0.0008288500000000, 0.0340087100000000 ] - [ 0.0033605300000000, -0.0002635800000000, 0.0346489200000000 ] - [ 0.0032517100000000, -0.0004017000000000, 0.0347957000000000 ] - [ 0.0041963300000000, 0.0024186200000000, -0.0117759600000000 ] - [ 0.0053442400000000, 0.0001828700000000, -0.0098124400000000 ] - [ 0.0048772300000000, -0.0005794400000000, -0.0104524600000000 ] - [ 0.0061397900000000, -0.0002623900000000, -0.0097012500000000 ] - [ -0.0063838300000000, 0.0004437200000000, 0.0090986800000000 ] - [ -0.0057305900000000, 0.0004285800000000, 0.0095684300000000 ] - [ -0.0058288600000000, -0.0003696700000000, 0.0097541700000000 ] - [ -0.0056390100000000, -0.0002328500000000, 0.0097700500000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0173942400000000, -0.0689704500000000, -0.0012107700000000 ] - [ -0.0014548200000000, -0.0519393900000000, -0.0102871300000000 ] - [ -0.0011391700000000, -0.0520019400000000, -0.0109460000000000 ] - [ -0.0011603900000000, -0.0519781700000000, -0.0108167200000000 ] - [ 0.0009003500000000, -0.0522462700000000, 0.0106328400000000 ] - [ 0.0013709400000000, -0.0520441900000000, 0.0110599100000000 ] - [ 0.0014451200000000, -0.0519264300000000, 0.0110797700000000 ] - [ 0.0012061600000000, -0.0529990000000000, 0.0098197700000000 ] - [ 0.0011775100000000, 0.0521283900000000, 0.0107370500000000 ] - [ -0.0004936300000000, 0.0533332400000000, 0.0106250200000000 ] - [ 0.0012044700000000, 0.0519246100000000, 0.0108569800000000 ] - [ 0.0012103800000000, 0.0527995600000000, 0.0114858700000000 ] - [ -0.0001295300000000, 0.0506777200000000, -0.0092035400000000 ] - [ -0.0010642900000000, 0.0518521800000000, -0.0111303000000000 ] - [ -0.0004301700000000, 0.0523687600000000, -0.0102516800000000 ] - [ -0.0013899900000000, 0.0521133600000000, -0.0107895900000000 ] - [ 0.0039371700000000, -0.0003540800000000, 0.0154103800000000 ] - [ 0.0043480200000000, 0.0007929800000000, 0.0152541100000000 ] - [ 0.0041325400000000, 0.0002879800000000, 0.0155199200000000 ] - [ 0.0038477500000000, 0.0002070400000000, 0.0152954200000000 ] - [ 0.0052684700000000, -0.0005204300000000, -0.0162380000000000 ] - [ 0.0039172900000000, -0.0010738700000000, -0.0165281700000000 ] - [ 0.0049351700000000, 0.0004452500000000, -0.0161156900000000 ] - [ 0.0050873200000000, 0.0005410700000000, -0.0159886600000000 ] - [ 0.0005553600000000, -0.0591633900000000, -0.0480831200000000 ] - [ -0.0044446200000000, -0.0003779400000000, -0.0157035100000000 ] - [ -0.0042314700000000, 0.0007477700000000, -0.0163257400000000 ] - [ -0.0041890700000000, 0.0001884800000000, -0.0153837200000000 ] - [ -0.0048838500000000, 0.0001356800000000, 0.0160292200000000 ] - [ -0.0050770900000000, -0.0000156000000000, 0.0158328200000000 ] - [ -0.0048505300000000, 0.0003325000000000, 0.0159324800000000 ] - [ -0.0050541600000000, 0.0000599000000000, 0.0162756900000000 ] - [ 0.0484661200000000, -0.0682003400000000, 0.0211424700000000 ] - [ 0.0478617800000000, -0.0681143900000000, 0.0207728600000000 ] - [ 0.0478206600000000, -0.0675099200000000, 0.0211107700000000 ] - [ 0.0492178900000000, -0.0683963000000000, 0.0203935800000000 ] - [ -0.0482768600000000, -0.0673415100000000, -0.0218499500000000 ] - [ -0.0481722500000000, -0.0674907400000000, -0.0210661600000000 ] - [ -0.0485105800000000, -0.0681526500000000, -0.0210945400000000 ] - [ -0.0481693000000000, -0.0677837700000000, -0.0212912800000000 ] - [ -0.0038195400000000, 0.0018885800000000, -0.0628088500000000 ] - [ -0.0029531200000000, 0.0002859800000000, -0.0630427500000000 ] - [ -0.0033502600000000, -0.0000439700000000, -0.0629959000000000 ] - [ -0.0034509700000000, -0.0002455200000000, -0.0630375200000000 ] - [ 0.0035286700000000, 0.0001842800000000, 0.0633578200000000 ] - [ 0.0031936700000000, -0.0002307500000000, 0.0628883700000000 ] - [ 0.0031509600000000, -0.0000297600000000, 0.0630300000000000 ] - [ 0.0036944200000000, -0.0000721500000000, 0.0630823100000000 ] - [ 0.0072860500000000, -0.0008395400000000, -0.0429035600000000 ] - [ 0.0050785600000000, 0.0001843500000000, -0.0381595200000000 ] - [ 0.0048715500000000, -0.0003379100000000, -0.0382009700000000 ] - [ 0.0051283200000000, -0.0002311600000000, -0.0382561600000000 ] - [ -0.0046268600000000, 0.0001169300000000, 0.0387301400000000 ] - [ -0.0056761200000000, -0.0000039000000000, 0.0389262100000000 ] - [ -0.0052161000000000, -0.0000904600000000, 0.0383971100000000 ] - [ -0.0046488800000000, -0.0002109800000000, 0.0381572300000000 ] - [ -0.0699034100000000, 0.1717859700000000, 0.0427636600000000 ] - [ -0.0487376200000000, 0.0669115400000000, 0.0229145600000000 ] - [ -0.0487805000000000, 0.0640778700000000, 0.0221005800000000 ] - [ -0.0487762100000000, 0.0666549000000000, 0.0228625200000000 ] - [ 0.0484630600000000, 0.0660533300000000, -0.0224016700000000 ] - [ 0.0489424300000000, 0.0668105100000000, -0.0225458600000000 ] - [ 0.0496582100000000, 0.0660511800000000, -0.0235004500000000 ] - [ 0.0487527300000000, 0.0668117100000000, -0.0227104100000000 ] - [ 0.0488736900000000, -0.0664150500000000, -0.0228341800000000 ] - [ 0.0483477900000000, -0.0666427200000000, -0.0241988800000000 ] - [ 0.0486991000000000, -0.0670843900000000, -0.0228737300000000 ] - [ 0.0491769900000000, -0.0673851500000000, -0.0228176500000000 ] - [ -0.0491201000000000, -0.0718840700000000, 0.0245191700000000 ] - [ -0.0487112200000000, -0.0669569000000000, 0.0227818400000000 ] - [ -0.0476437300000000, -0.0768841300000000, 0.0223848500000000 ] - [ -0.0487106000000000, -0.0665626900000000, 0.0228771900000000 ] - [ 0.0487003800000000, 0.0686680000000000, 0.0205075000000000 ] - [ 0.0474960700000000, 0.0699152500000000, 0.0209281600000000 ] - [ 0.0481869600000000, 0.0673419600000000, 0.0212299600000000 ] - [ 0.0482445600000000, 0.0673205300000000, 0.0212541100000000 ] - [ -0.0481825200000000, 0.0674503600000000, -0.0208137800000000 ] - [ -0.0482783300000000, 0.0677289300000000, -0.0211166300000000 ] - [ -0.0483825100000000, 0.0674772600000000, -0.0213870600000000 ] - [ -0.0479615800000000, 0.0676823500000000, -0.0211402000000000 ] - [ 0.0032473700000000, -0.0017522700000000, -0.0273371200000000 ] - [ 0.0009129300000000, -0.0000050000000000, -0.0243271200000000 ] - [ 0.0015611900000000, 0.0009538300000000, -0.0247751700000000 ] - [ 0.0004868500000000, 0.0002600200000000, -0.0243011000000000 ] - [ -0.0056959800000000, -0.0063777400000000, 0.0291752900000000 ] - [ -0.0013284800000000, -0.0005143700000000, 0.0240330400000000 ] - [ -0.0009792800000000, 0.0010006100000000, 0.0244610900000000 ] - [ -0.0008386300000000, 0.0003115900000000, 0.0243585800000000 ] - [ -0.0075603500000000, -0.0040574200000000, -0.0315239500000000 ] - [ -0.0036460500000000, -0.0000221100000000, -0.0345315700000000 ] - [ -0.0037375100000000, 0.0009637300000000, -0.0338572700000000 ] - [ -0.0033008000000000, 0.0000848500000000, -0.0346745300000000 ] - [ 0.0034604700000000, -0.0002393000000000, 0.0345920400000000 ] - [ 0.0029145900000000, -0.0008265600000000, 0.0352124300000000 ] - [ 0.0032970800000000, 0.0002642400000000, 0.0345674800000000 ] - [ 0.0034074800000000, 0.0004002000000000, 0.0344216800000000 ] - [ 0.0073426800000000, -0.0024138100000000, -0.0075214300000000 ] - [ 0.0061414400000000, -0.0001892600000000, -0.0095205500000000 ] - [ 0.0065976700000000, 0.0005782900000000, -0.0088959300000000 ] - [ 0.0053470500000000, 0.0002630700000000, -0.0096368500000000 ] - [ -0.0051033100000000, -0.0004443000000000, 0.0102479100000000 ] - [ -0.0057531700000000, -0.0004264500000000, 0.0097715200000000 ] - [ -0.0056546200000000, 0.0003704500000000, 0.0095833400000000 ] - [ -0.0058455600000000, 0.0002314700000000, 0.0095679500000000 ]- atom: 57 displacement: [ -0.0016342204224200, 0.0000000000000000, 0.0098655625085925 ] forces: - [ 0.0129652500000000, -0.0579770900000000, 0.0087200300000000 ] - [ -0.0010448600000000, -0.0522637000000000, -0.0100372500000000 ] - [ -0.0013038500000000, -0.0520825500000000, -0.0106939800000000 ] - [ -0.0011469400000000, -0.0519965500000000, -0.0108336300000000 ] - [ 0.0013413800000000, -0.0520582900000000, 0.0110439000000000 ] - [ 0.0012161800000000, -0.0526653000000000, 0.0109532300000000 ] - [ 0.0014736800000000, -0.0520256200000000, 0.0112578100000000 ] - [ 0.0011994600000000, -0.0524146900000000, 0.0104598800000000 ] - [ 0.0012587000000000, 0.0519337600000000, 0.0109826700000000 ] - [ 0.0044235200000000, 0.0493779100000000, 0.0105348500000000 ] - [ 0.0012006200000000, 0.0519850900000000, 0.0107795700000000 ] - [ 0.0011043200000000, 0.0521903800000000, 0.0108539400000000 ] - [ 0.0001857500000000, 0.0522377100000000, -0.0101179700000000 ] - [ -0.0010380700000000, 0.0521329100000000, -0.0112067600000000 ] - [ -0.0015033200000000, 0.0521945500000000, -0.0109189000000000 ] - [ -0.0012408500000000, 0.0520092700000000, -0.0109610500000000 ] - [ 0.0038838000000000, 0.0000473600000000, 0.0150392300000000 ] - [ 0.0050618200000000, -0.0010717100000000, 0.0150261600000000 ] - [ 0.0037811400000000, 0.0004972900000000, 0.0151643500000000 ] - [ 0.0043654400000000, 0.0001140400000000, 0.0150719500000000 ] - [ 0.0036943700000000, -0.0000223900000000, -0.0149487300000000 ] - [ 0.0077542400000000, 0.0003778000000000, -0.0133982300000000 ] - [ 0.0049232100000000, 0.0000401000000000, -0.0161654300000000 ] - [ 0.0050108100000000, 0.0002516100000000, -0.0162201300000000 ] - [ -0.0082747500000000, 0.0342459600000000, 0.0137858900000000 ] - [ -0.0039427600000000, -0.0003169200000000, -0.0149680000000000 ] - [ -0.0042787000000000, -0.0004223800000000, -0.0141157100000000 ] - [ -0.0041002300000000, -0.0000007200000000, -0.0155185200000000 ] - [ -0.0045178800000000, -0.0010689300000000, 0.0151548700000000 ] - [ -0.0054956300000000, -0.0000665400000000, 0.0162862700000000 ] - [ -0.0049748500000000, -0.0000241100000000, 0.0156582400000000 ] - [ -0.0050185200000000, -0.0000388400000000, 0.0161218100000000 ] - [ 0.0482889600000000, -0.0676809900000000, 0.0207180300000000 ] - [ 0.0481205100000000, -0.0681505400000000, 0.0205970100000000 ] - [ 0.0479851100000000, -0.0678128500000000, 0.0203468900000000 ] - [ 0.0485046700000000, -0.0682802200000000, 0.0196569400000000 ] - [ -0.0483826400000000, -0.0670654900000000, -0.0200129900000000 ] - [ -0.0481650600000000, -0.0676882600000000, -0.0215731600000000 ] - [ -0.0483282400000000, -0.0677401900000000, -0.0210701800000000 ] - [ -0.0481946800000000, -0.0675637200000000, -0.0212921000000000 ] - [ -0.0005893900000000, 0.0011968600000000, -0.0616101200000000 ] - [ -0.0041598100000000, -0.0001272800000000, -0.0632286000000000 ] - [ -0.0035643000000000, -0.0002200000000000, -0.0631243900000000 ] - [ -0.0034503100000000, -0.0000825100000000, -0.0629960800000000 ] - [ 0.0033335100000000, 0.0000223500000000, 0.0639674300000000 ] - [ 0.0039969300000000, 0.0004870600000000, 0.0637666700000000 ] - [ 0.0035138300000000, 0.0001498000000000, 0.0632086400000000 ] - [ 0.0034674200000000, 0.0001100900000000, 0.0630857800000000 ] - [ -0.0006829100000000, 0.0047616400000000, -0.0333174500000000 ] - [ 0.0050836000000000, 0.0000635700000000, -0.0384313000000000 ] - [ 0.0052159600000000, -0.0004113300000000, -0.0382947700000000 ] - [ 0.0050046200000000, -0.0000202000000000, -0.0381932000000000 ] - [ -0.0046963100000000, 0.0001308200000000, 0.0388902200000000 ] - [ -0.0054182800000000, 0.0003224500000000, 0.0396049200000000 ] - [ -0.0051057000000000, -0.0000328600000000, 0.0386194600000000 ] - [ -0.0052642700000000, 0.0002174500000000, 0.0386050700000000 ] - [ -0.0524279700000000, 0.0422976800000000, -0.0482206800000000 ] - [ -0.0485255200000000, 0.0667491700000000, 0.0225438200000000 ] - [ -0.0491153300000000, 0.0675317500000000, 0.0229652400000000 ] - [ -0.0488162600000000, 0.0667924300000000, 0.0229663800000000 ] - [ 0.0486463000000000, 0.0660230000000000, -0.0217108700000000 ] - [ 0.0487866500000000, 0.0669482000000000, -0.0224196300000000 ] - [ 0.0483213300000000, 0.0672979100000000, -0.0217655100000000 ] - [ 0.0488934500000000, 0.0670799400000000, -0.0224043800000000 ] - [ 0.0485243900000000, -0.0668044400000000, -0.0225737900000000 ] - [ 0.0489043000000000, -0.0655371600000000, -0.0208660700000000 ] - [ 0.0487714500000000, -0.0667945900000000, -0.0228818700000000 ] - [ 0.0488529100000000, -0.0667742000000000, -0.0226868900000000 ] - [ -0.0486334100000000, -0.0650920000000000, 0.0192885300000000 ] - [ -0.0487852100000000, -0.0668852700000000, 0.0227249600000000 ] - [ -0.0469654700000000, -0.0674769100000000, 0.0205966300000000 ] - [ -0.0488077100000000, -0.0667901600000000, 0.0226340800000000 ] - [ 0.0493173700000000, 0.0682222300000000, 0.0194466800000000 ] - [ 0.0470145000000000, 0.0680899700000000, 0.0186155700000000 ] - [ 0.0482427100000000, 0.0676551800000000, 0.0213002700000000 ] - [ 0.0482234100000000, 0.0675878600000000, 0.0212181000000000 ] - [ -0.0480878100000000, 0.0674765100000000, -0.0206774400000000 ] - [ -0.0481574600000000, 0.0677342000000000, -0.0211220000000000 ] - [ -0.0482584200000000, 0.0681170600000000, -0.0207141000000000 ] - [ -0.0481351100000000, 0.0676730300000000, -0.0211154800000000 ] - [ -0.0010478800000000, 0.0023530500000000, -0.0208862400000000 ] - [ 0.0006050600000000, -0.0000028000000000, -0.0238263400000000 ] - [ 0.0007238900000000, 0.0005140100000000, -0.0241078100000000 ] - [ 0.0007162500000000, 0.0000021800000000, -0.0242093900000000 ] - [ -0.0048792900000000, -0.0052025600000000, 0.0295706500000000 ] - [ -0.0011888100000000, -0.0000318200000000, 0.0246230600000000 ] - [ -0.0006342400000000, -0.0003901100000000, 0.0242319500000000 ] - [ -0.0008255100000000, 0.0000243900000000, 0.0243121300000000 ] - [ -0.0102355200000000, -0.0042462300000000, -0.0283414100000000 ] - [ -0.0038007500000000, 0.0002872000000000, -0.0348546900000000 ] - [ -0.0034920000000000, -0.0004427300000000, -0.0339116600000000 ] - [ -0.0033258400000000, -0.0000566400000000, -0.0346225500000000 ] - [ 0.0030569300000000, 0.0000224900000000, 0.0339785100000000 ] - [ 0.0040905600000000, 0.0006241800000000, 0.0330346600000000 ] - [ 0.0033677800000000, -0.0000678200000000, 0.0345685900000000 ] - [ 0.0033272700000000, -0.0001492300000000, 0.0344707100000000 ] - [ 0.0081418000000000, -0.0021256200000000, -0.0069204400000000 ] - [ 0.0063015800000000, 0.0002274500000000, -0.0099901300000000 ] - [ 0.0058290900000000, -0.0001809100000000, -0.0094910600000000 ] - [ 0.0057087300000000, -0.0001474900000000, -0.0095175100000000 ] - [ -0.0062072500000000, 0.0001390800000000, 0.0077407200000000 ] - [ -0.0059444300000000, 0.0002365000000000, 0.0092378800000000 ] - [ -0.0057418600000000, -0.0000540700000000, 0.0094232900000000 ] - [ -0.0058043100000000, -0.0001589300000000, 0.0096324900000000 ]- atom: 57 displacement: [ 0.0016342204224200, 0.0000000000000000, -0.0098655625085925 ] forces: - [ -0.0154937800000000, -0.0460096100000000, -0.0303011400000000 ] - [ -0.0013118000000000, -0.0517734000000000, -0.0116233800000000 ] - [ -0.0010586600000000, -0.0519593000000000, -0.0109635000000000 ] - [ -0.0012081300000000, -0.0520475500000000, -0.0108240900000000 ] - [ 0.0010137000000000, -0.0519863400000000, 0.0106133900000000 ] - [ 0.0011390200000000, -0.0513750100000000, 0.0107039800000000 ] - [ 0.0008799100000000, -0.0520175300000000, 0.0104008400000000 ] - [ 0.0011562800000000, -0.0516331500000000, 0.0111824300000000 ] - [ 0.0010963100000000, 0.0521114800000000, 0.0106741100000000 ] - [ -0.0020794100000000, 0.0546466600000000, 0.0111010100000000 ] - [ 0.0011547900000000, 0.0520580700000000, 0.0108779400000000 ] - [ 0.0012519600000000, 0.0518545000000000, 0.0107999100000000 ] - [ -0.0025846700000000, 0.0517798300000000, -0.0115213900000000 ] - [ -0.0013183600000000, 0.0519082300000000, -0.0104548600000000 ] - [ -0.0008619400000000, 0.0518519900000000, -0.0107403700000000 ] - [ -0.0011172400000000, 0.0520352500000000, -0.0106959400000000 ] - [ 0.0044462100000000, -0.0000472000000000, 0.0158240100000000 ] - [ 0.0032664000000000, 0.0010707300000000, 0.0158325000000000 ] - [ 0.0045516500000000, -0.0005000500000000, 0.0156992000000000 ] - [ 0.0039646300000000, -0.0001139400000000, 0.0157877400000000 ] - [ 0.0062937300000000, 0.0000256300000000, -0.0172294000000000 ] - [ 0.0022307600000000, -0.0003492800000000, -0.0187493800000000 ] - [ 0.0050573000000000, -0.0000363000000000, -0.0160112200000000 ] - [ 0.0049709500000000, -0.0002496300000000, -0.0159504500000000 ] - [ 0.0000305600000000, -0.0330939100000000, -0.0441396000000000 ] - [ -0.0043903000000000, 0.0003140200000000, -0.0158904100000000 ] - [ -0.0040538700000000, 0.0004281800000000, -0.0167226800000000 ] - [ -0.0042301700000000, 0.0000016200000000, -0.0153434700000000 ] - [ -0.0054624300000000, 0.0010735600000000, 0.0170192100000000 ] - [ -0.0044858400000000, 0.0000684600000000, 0.0158864900000000 ] - [ -0.0050071700000000, 0.0000227000000000, 0.0165161100000000 ] - [ -0.0049615700000000, 0.0000390300000000, 0.0160542300000000 ] - [ 0.0481282600000000, -0.0676422100000000, 0.0216813500000000 ] - [ 0.0482971200000000, -0.0671692500000000, 0.0217975700000000 ] - [ 0.0484261200000000, -0.0675039500000000, 0.0220595500000000 ] - [ 0.0479109900000000, -0.0670330800000000, 0.0227389700000000 ] - [ -0.0480360300000000, -0.0682556600000000, -0.0223895300000000 ] - [ -0.0482488600000000, -0.0676309600000000, -0.0208230100000000 ] - [ -0.0480893400000000, -0.0675821200000000, -0.0213264300000000 ] - [ -0.0482205500000000, -0.0677558700000000, -0.0211067800000000 ] - [ -0.0062509200000000, -0.0011829800000000, -0.0644875900000000 ] - [ -0.0026870600000000, 0.0001292400000000, -0.0628920400000000 ] - [ -0.0032881300000000, 0.0002157800000000, -0.0629911300000000 ] - [ -0.0034009700000000, 0.0000817900000000, -0.0631210400000000 ] - [ 0.0035149700000000, -0.0000207000000000, 0.0621453700000000 ] - [ 0.0028561800000000, -0.0004897600000000, 0.0623489900000000 ] - [ 0.0033361900000000, -0.0001506900000000, 0.0629064900000000 ] - [ 0.0033859400000000, -0.0001107400000000, 0.0630314600000000 ] - [ 0.0106272700000000, -0.0047289800000000, -0.0432514200000000 ] - [ 0.0049199600000000, -0.0000628200000000, -0.0381462600000000 ] - [ 0.0047866600000000, 0.0004075600000000, -0.0382789400000000 ] - [ 0.0050003000000000, 0.0000193400000000, -0.0383816300000000 ] - [ -0.0053051500000000, -0.0001305800000000, 0.0376865300000000 ] - [ -0.0045829300000000, -0.0003201000000000, 0.0369678200000000 ] - [ -0.0048985500000000, 0.0000333100000000, 0.0379541100000000 ] - [ -0.0047384600000000, -0.0002165900000000, 0.0379706300000000 ] - [ -0.0451590500000000, 0.0903573000000000, 0.0932661000000000 ] - [ -0.0490670300000000, 0.0669136000000000, 0.0230895300000000 ] - [ -0.0484848200000000, 0.0661045100000000, 0.0226516700000000 ] - [ -0.0487908300000000, 0.0668728600000000, 0.0226689100000000 ] - [ 0.0489573200000000, 0.0676436200000000, -0.0239309700000000 ] - [ 0.0488217000000000, 0.0667182000000000, -0.0232135700000000 ] - [ 0.0492858000000000, 0.0663654500000000, -0.0238774100000000 ] - [ 0.0487140000000000, 0.0665854500000000, -0.0232338700000000 ] - [ 0.0490846600000000, -0.0668596200000000, -0.0230651900000000 ] - [ 0.0486942900000000, -0.0681249900000000, -0.0247805100000000 ] - [ 0.0488344200000000, -0.0668714100000000, -0.0227523400000000 ] - [ 0.0487574500000000, -0.0668950300000000, -0.0229442900000000 ] - [ -0.0489652400000000, -0.0685425300000000, 0.0263663100000000 ] - [ -0.0488211400000000, -0.0667822000000000, 0.0229118000000000 ] - [ -0.0506183100000000, -0.0662518400000000, 0.0250450300000000 ] - [ -0.0487974000000000, -0.0668750900000000, 0.0230047400000000 ] - [ 0.0470718900000000, 0.0670934900000000, 0.0229462400000000 ] - [ 0.0494146900000000, 0.0672067100000000, 0.0237709700000000 ] - [ 0.0481722200000000, 0.0676624000000000, 0.0210987000000000 ] - [ 0.0481952000000000, 0.0677290700000000, 0.0211783100000000 ] - [ -0.0483277700000000, 0.0678447300000000, -0.0217202900000000 ] - [ -0.0482579300000000, 0.0675848900000000, -0.0212769200000000 ] - [ -0.0481580400000000, 0.0672014100000000, -0.0216879000000000 ] - [ -0.0482798200000000, 0.0676464000000000, -0.0212841800000000 ] - [ 0.0027630900000000, -0.0024719100000000, -0.0276425100000000 ] - [ 0.0010169300000000, 0.0000018100000000, -0.0246354000000000 ] - [ 0.0009083300000000, -0.0005157500000000, -0.0243575400000000 ] - [ 0.0009062500000000, -0.0000020900000000, -0.0242489100000000 ] - [ 0.0034238600000000, 0.0053794400000000, 0.0187700600000000 ] - [ -0.0004374600000000, 0.0000325300000000, 0.0238281300000000 ] - [ -0.0009852700000000, 0.0003946900000000, 0.0242247500000000 ] - [ -0.0007996700000000, -0.0000228400000000, 0.0241462200000000 ] - [ 0.0033693200000000, 0.0040749700000000, -0.0407306600000000 ] - [ -0.0028600300000000, -0.0002869600000000, -0.0343614000000000 ] - [ -0.0031741700000000, 0.0004477300000000, -0.0352908100000000 ] - [ -0.0033321600000000, 0.0000552700000000, -0.0345961600000000 ] - [ 0.0036045700000000, -0.0000243200000000, 0.0352417600000000 ] - [ 0.0025661400000000, -0.0006281600000000, 0.0361858000000000 ] - [ 0.0032906300000000, 0.0000694400000000, 0.0346483600000000 ] - [ 0.0033313300000000, 0.0001512000000000, 0.0347460900000000 ] - [ 0.0034300200000000, 0.0020809900000000, -0.0123869600000000 ] - [ 0.0051827100000000, -0.0002288300000000, -0.0093436500000000 ] - [ 0.0056636300000000, 0.0001835700000000, -0.0098426700000000 ] - [ 0.0057742000000000, 0.0001484100000000, -0.0098191600000000 ] - [ -0.0052767100000000, -0.0001421900000000, 0.0116088300000000 ] - [ -0.0055411500000000, -0.0002392400000000, 0.0100997000000000 ] - [ -0.0057419400000000, 0.0000571800000000, 0.0099147700000000 ] - [ -0.0056805500000000, 0.0001599100000000, 0.0097056200000000 ]- atom: 81 displacement: [ 0.0099999999940278, 0.0000000000000000, -0.0000003456071207 ] forces: - [ 0.0000171900000000, -0.0520904900000000, -0.0108225300000000 ] - [ 0.0000851800000000, -0.0519406600000000, -0.0108375500000000 ] - [ -0.0011730400000000, -0.0514976800000000, -0.0108563400000000 ] - [ -0.0011532500000000, -0.0525526700000000, -0.0108127300000000 ] - [ 0.0034234600000000, -0.0531272500000000, 0.0104003900000000 ] - [ 0.0034474200000000, -0.0509537800000000, 0.0112138100000000 ] - [ 0.0012235600000000, -0.0522850500000000, 0.0107587000000000 ] - [ 0.0012673000000000, -0.0517604600000000, 0.0108906300000000 ] - [ 0.0034234600000000, 0.0531272500000000, 0.0104003900000000 ] - [ 0.0034474200000000, 0.0509537800000000, 0.0112138100000000 ] - [ 0.0012235600000000, 0.0522850500000000, 0.0107587000000000 ] - [ 0.0012673000000000, 0.0517604600000000, 0.0108906300000000 ] - [ -0.0011730400000000, 0.0514976800000000, -0.0108563400000000 ] - [ -0.0011532500000000, 0.0525526700000000, -0.0108127300000000 ] - [ 0.0000171900000000, 0.0520904900000000, -0.0108225300000000 ] - [ 0.0000851800000000, 0.0519406600000000, -0.0108375500000000 ] - [ 0.0034700900000000, 0.0000000000000000, 0.0111763100000000 ] - [ 0.0051025500000000, 0.0000000000000000, 0.0160879700000000 ] - [ 0.0039382600000000, 0.0000000000000000, 0.0147653600000000 ] - [ 0.0044889500000000, 0.0000000000000000, 0.0157632300000000 ] - [ 0.0042254900000000, 0.0016940600000000, -0.0144265300000000 ] - [ 0.0053254100000000, -0.0002361500000000, -0.0164404000000000 ] - [ 0.0042254900000000, -0.0016940600000000, -0.0144265300000000 ] - [ 0.0053254100000000, 0.0002361500000000, -0.0164404000000000 ] - [ -0.0050730100000000, -0.0016763400000000, -0.0171222300000000 ] - [ -0.0035442000000000, 0.0002386000000000, -0.0150478300000000 ] - [ -0.0050730100000000, 0.0016763400000000, -0.0171222300000000 ] - [ -0.0035442000000000, -0.0002386000000000, -0.0150478300000000 ] - [ -0.0055110200000000, 0.0000000000000000, 0.0203394100000000 ] - [ -0.0044138600000000, 0.0000000000000000, 0.0154701800000000 ] - [ -0.0051584300000000, 0.0000000000000000, 0.0167363100000000 ] - [ -0.0048633600000000, 0.0000000000000000, 0.0157786900000000 ] - [ 0.0504351200000000, -0.0700629700000000, 0.0228183700000000 ] - [ 0.0475820100000000, -0.0677735500000000, 0.0215478500000000 ] - [ 0.0485182400000000, -0.0683911100000000, 0.0212366200000000 ] - [ 0.0478916400000000, -0.0673649200000000, 0.0213674700000000 ] - [ -0.0443055900000000, -0.0725996200000000, -0.0176743500000000 ] - [ -0.0491664300000000, -0.0681506800000000, -0.0206098200000000 ] - [ -0.0480192900000000, -0.0678405600000000, -0.0214206500000000 ] - [ -0.0483533100000000, -0.0676697600000000, -0.0211335300000000 ] - [ -0.0021485500000000, -0.0000194000000000, -0.0630199800000000 ] - [ -0.0042804600000000, 0.0000322700000000, -0.0631596700000000 ] - [ -0.0021485500000000, 0.0000194000000000, -0.0630199800000000 ] - [ -0.0042804600000000, -0.0000322700000000, -0.0631596700000000 ] - [ 0.0054921300000000, 0.0000000000000000, 0.0631179200000000 ] - [ 0.0022777000000000, 0.0000000000000000, 0.0629054200000000 ] - [ 0.0038967000000000, 0.0000000000000000, 0.0630672300000000 ] - [ 0.0029797700000000, 0.0000000000000000, 0.0629904900000000 ] - [ 0.0048064100000000, 0.0003997600000000, -0.0376100300000000 ] - [ 0.0042962200000000, -0.0004288500000000, -0.0388951500000000 ] - [ 0.0048064100000000, -0.0003997600000000, -0.0376100300000000 ] - [ 0.0042962200000000, 0.0004288500000000, -0.0388951500000000 ] - [ -0.0051306800000000, 0.0000000000000000, 0.0395548900000000 ] - [ -0.0056890700000000, 0.0000000000000000, 0.0371412200000000 ] - [ -0.0048274000000000, 0.0000000000000000, 0.0384363700000000 ] - [ -0.0051936900000000, 0.0000000000000000, 0.0382013700000000 ] - [ -0.0465506100000000, 0.0644692700000000, 0.0212906000000000 ] - [ -0.0496088600000000, 0.0667268400000000, 0.0224738900000000 ] - [ -0.0484413200000000, 0.0660791500000000, 0.0227856400000000 ] - [ -0.0491988900000000, 0.0671600400000000, 0.0226554600000000 ] - [ 0.0490278100000000, 0.0666672700000000, -0.0226032300000000 ] - [ 0.0485592400000000, 0.0668061400000000, -0.0228708400000000 ] - [ 0.0528082200000000, 0.0618373100000000, -0.0264202400000000 ] - [ 0.0476971300000000, 0.0663186200000000, -0.0233794200000000 ] - [ 0.0528082200000000, -0.0618373100000000, -0.0264202400000000 ] - [ 0.0476971300000000, -0.0663186200000000, -0.0233794200000000 ] - [ 0.0490278100000000, -0.0666672700000000, -0.0226032300000000 ] - [ 0.0485592400000000, -0.0668061400000000, -0.0228708400000000 ] - [ -0.0465506100000000, -0.0644692700000000, 0.0212906000000000 ] - [ -0.0496088600000000, -0.0667268400000000, 0.0224738900000000 ] - [ -0.0484413200000000, -0.0660791500000000, 0.0227856400000000 ] - [ -0.0491988900000000, -0.0671600400000000, 0.0226554600000000 ] - [ 0.0504351200000000, 0.0700629700000000, 0.0228183700000000 ] - [ 0.0475820100000000, 0.0677735500000000, 0.0215478500000000 ] - [ 0.0485182400000000, 0.0683911100000000, 0.0212366200000000 ] - [ 0.0478916400000000, 0.0673649200000000, 0.0213674700000000 ] - [ -0.0480192900000000, 0.0678405600000000, -0.0214206500000000 ] - [ -0.0483533100000000, 0.0676697600000000, -0.0211335300000000 ] - [ -0.0443055900000000, 0.0725996200000000, -0.0176743500000000 ] - [ -0.0491664300000000, 0.0681506800000000, -0.0206098200000000 ] - [ -0.0229086000000000, 0.0000000000000000, -0.0242513500000000 ] - [ 0.0023407800000000, 0.0000000000000000, -0.0242074300000000 ] - [ -0.0000175700000000, 0.0000000000000000, -0.0242354700000000 ] - [ 0.0012809200000000, 0.0000000000000000, -0.0242282500000000 ] - [ -0.0047973400000000, -0.0000437100000000, 0.0242164400000000 ] - [ 0.0001517900000000, 0.0000059400000000, 0.0242418600000000 ] - [ -0.0047973400000000, 0.0000437100000000, 0.0242164400000000 ] - [ 0.0001517900000000, -0.0000059400000000, 0.0242418600000000 ] - [ -0.0033818600000000, 0.0000000000000000, -0.0349285300000000 ] - [ -0.0028959300000000, 0.0000000000000000, -0.0342742700000000 ] - [ -0.0032704100000000, 0.0000000000000000, -0.0348488000000000 ] - [ -0.0031914300000000, 0.0000000000000000, -0.0343666200000000 ] - [ 0.0033637500000000, 0.0005013200000000, 0.0342275800000000 ] - [ 0.0036044300000000, -0.0004545900000000, 0.0349826400000000 ] - [ 0.0033637500000000, -0.0005013200000000, 0.0342275800000000 ] - [ 0.0036044300000000, 0.0004545900000000, 0.0349826400000000 ] - [ 0.0032864300000000, 0.0000000000000000, -0.0100430000000000 ] - [ 0.0066553500000000, 0.0000000000000000, -0.0093469300000000 ] - [ 0.0052157900000000, 0.0000000000000000, -0.0097410800000000 ] - [ 0.0061415400000000, 0.0000000000000000, -0.0095998100000000 ] - [ -0.0070627200000000, -0.0000168300000000, 0.0094845000000000 ] - [ -0.0049369800000000, -0.0000166800000000, 0.0098402100000000 ] - [ -0.0070627200000000, 0.0000168300000000, 0.0094845000000000 ] - [ -0.0049369800000000, 0.0000166800000000, 0.0098402100000000 ]- atom: 81 displacement: [ -0.0099999999940278, 0.0000000000000000, 0.0000003456071207 ] forces: - [ -0.0023689700000000, -0.0519496300000000, -0.0108276200000000 ] - [ -0.0024441300000000, -0.0520995300000000, -0.0108126200000000 ] - [ -0.0011811800000000, -0.0525504500000000, -0.0108031500000000 ] - [ -0.0012031000000000, -0.0514953900000000, -0.0108468400000000 ] - [ -0.0010582300000000, -0.0509394400000000, 0.0112472900000000 ] - [ -0.0011011500000000, -0.0531123500000000, 0.0104344900000000 ] - [ 0.0011312000000000, -0.0517602600000000, 0.0108990300000000 ] - [ 0.0010891300000000, -0.0522848500000000, 0.0107670900000000 ] - [ -0.0010582300000000, 0.0509394400000000, 0.0112472900000000 ] - [ -0.0011011500000000, 0.0531123500000000, 0.0104344900000000 ] - [ 0.0011312000000000, 0.0517602600000000, 0.0108990300000000 ] - [ 0.0010891300000000, 0.0522848500000000, 0.0107670900000000 ] - [ -0.0011811800000000, 0.0525504500000000, -0.0108031500000000 ] - [ -0.0012031000000000, 0.0514953900000000, -0.0108468400000000 ] - [ -0.0023689700000000, 0.0519496300000000, -0.0108276200000000 ] - [ -0.0024441300000000, 0.0520995300000000, -0.0108126200000000 ] - [ 0.0048528500000000, -0.0000000000000000, 0.0196734100000000 ] - [ 0.0032308700000000, -0.0000000000000000, 0.0147657500000000 ] - [ 0.0043931600000000, -0.0000000000000000, 0.0160955100000000 ] - [ 0.0038420700000000, -0.0000000000000000, 0.0150962700000000 ] - [ 0.0057640500000000, -0.0016947600000000, -0.0177465900000000 ] - [ 0.0046584800000000, 0.0002385800000000, -0.0157312300000000 ] - [ 0.0057640500000000, 0.0016947600000000, -0.0177465900000000 ] - [ 0.0046584800000000, -0.0002385800000000, -0.0157312300000000 ] - [ -0.0032662200000000, 0.0016753600000000, -0.0137373400000000 ] - [ -0.0047887100000000, -0.0002366800000000, -0.0158105700000000 ] - [ -0.0032662200000000, -0.0016753600000000, -0.0137373400000000 ] - [ -0.0047887100000000, 0.0002366800000000, -0.0158105700000000 ] - [ -0.0044607900000000, -0.0000000000000000, 0.0118235600000000 ] - [ -0.0055704400000000, -0.0000000000000000, 0.0166960300000000 ] - [ -0.0048228900000000, -0.0000000000000000, 0.0154380800000000 ] - [ -0.0051176300000000, -0.0000000000000000, 0.0163941400000000 ] - [ 0.0460077400000000, -0.0653193000000000, 0.0196385500000000 ] - [ 0.0488289800000000, -0.0675409700000000, 0.0208478900000000 ] - [ 0.0478994900000000, -0.0669285700000000, 0.0211645000000000 ] - [ 0.0485228800000000, -0.0679555500000000, 0.0210304800000000 ] - [ -0.0521608700000000, -0.0626198300000000, -0.0248323400000000 ] - [ -0.0472465600000000, -0.0671750100000000, -0.0217835400000000 ] - [ -0.0483966400000000, -0.0674784800000000, -0.0209788700000000 ] - [ -0.0480608300000000, -0.0676493100000000, -0.0212645300000000 ] - [ -0.0047031500000000, 0.0000173800000000, -0.0630974600000000 ] - [ -0.0025725900000000, -0.0000341700000000, -0.0629584500000000 ] - [ -0.0047031500000000, -0.0000173800000000, -0.0630974600000000 ] - [ -0.0025725900000000, 0.0000341700000000, -0.0629584500000000 ] - [ 0.0013587000000000, -0.0000000000000000, 0.0630011300000000 ] - [ 0.0045740000000000, -0.0000000000000000, 0.0632174600000000 ] - [ 0.0029551300000000, -0.0000000000000000, 0.0630489200000000 ] - [ 0.0038728400000000, -0.0000000000000000, 0.0631262800000000 ] - [ 0.0051938800000000, -0.0003984400000000, -0.0389623000000000 ] - [ 0.0057133800000000, 0.0004301800000000, -0.0376771300000000 ] - [ 0.0051938800000000, 0.0003984400000000, -0.0389623000000000 ] - [ 0.0057133800000000, -0.0004301800000000, -0.0376771300000000 ] - [ -0.0048639400000000, -0.0000000000000000, 0.0370330000000000 ] - [ -0.0043226300000000, -0.0000000000000000, 0.0394463100000000 ] - [ -0.0051754800000000, -0.0000000000000000, 0.0381397500000000 ] - [ -0.0048115200000000, -0.0000000000000000, 0.0383750000000000 ] - [ -0.0510830200000000, 0.0692594400000000, 0.0244024100000000 ] - [ -0.0479936800000000, 0.0669342300000000, 0.0231590900000000 ] - [ -0.0491680700000000, 0.0675871900000000, 0.0228522400000000 ] - [ -0.0484073800000000, 0.0665074600000000, 0.0229793300000000 ] - [ 0.0485804400000000, 0.0669987400000000, -0.0230333800000000 ] - [ 0.0490473900000000, 0.0668598200000000, -0.0227638300000000 ] - [ 0.0448495900000000, 0.0717299100000000, -0.0193226400000000 ] - [ 0.0499079200000000, 0.0673542400000000, -0.0222514200000000 ] - [ 0.0448495900000000, -0.0717299100000000, -0.0193226400000000 ] - [ 0.0499079200000000, -0.0673542400000000, -0.0222514200000000 ] - [ 0.0485804400000000, -0.0669987400000000, -0.0230333800000000 ] - [ 0.0490473900000000, -0.0668598200000000, -0.0227638300000000 ] - [ -0.0510830200000000, -0.0692594400000000, 0.0244024100000000 ] - [ -0.0479936800000000, -0.0669342300000000, 0.0231590900000000 ] - [ -0.0491680700000000, -0.0675871900000000, 0.0228522400000000 ] - [ -0.0484073800000000, -0.0665074600000000, 0.0229793300000000 ] - [ 0.0460077400000000, 0.0653193000000000, 0.0196385500000000 ] - [ 0.0488289800000000, 0.0675409700000000, 0.0208478900000000 ] - [ 0.0478994900000000, 0.0669285700000000, 0.0211645000000000 ] - [ 0.0485228800000000, 0.0679555500000000, 0.0210304800000000 ] - [ -0.0483966400000000, 0.0674784800000000, -0.0209788700000000 ] - [ -0.0480608300000000, 0.0676493100000000, -0.0212645300000000 ] - [ -0.0521608700000000, 0.0626198300000000, -0.0248323400000000 ] - [ -0.0472465600000000, 0.0671750100000000, -0.0217835400000000 ] - [ 0.0245154600000000, -0.0000000000000000, -0.0239676500000000 ] - [ -0.0007175400000000, -0.0000000000000000, -0.0242456100000000 ] - [ 0.0016412400000000, -0.0000000000000000, -0.0242234100000000 ] - [ 0.0003430200000000, -0.0000000000000000, -0.0242304800000000 ] - [ 0.0031742300000000, -0.0000312300000000, 0.0242390400000000 ] - [ -0.0017754200000000, -0.0000022800000000, 0.0242196300000000 ] - [ 0.0031742300000000, 0.0000312300000000, 0.0242390400000000 ] - [ -0.0017754200000000, 0.0000022800000000, 0.0242196300000000 ] - [ -0.0032718000000000, -0.0000000000000000, -0.0342920000000000 ] - [ -0.0037677200000000, -0.0000000000000000, -0.0349469900000000 ] - [ -0.0033877100000000, -0.0000000000000000, -0.0343677800000000 ] - [ -0.0034670200000000, -0.0000000000000000, -0.0348501500000000 ] - [ 0.0032951300000000, -0.0005001400000000, 0.0349862800000000 ] - [ 0.0030546900000000, 0.0004559400000000, 0.0342317000000000 ] - [ 0.0032951300000000, 0.0005001400000000, 0.0349862800000000 ] - [ 0.0030546900000000, -0.0004559400000000, 0.0342317000000000 ] - [ 0.0081973600000000, -0.0000000000000000, -0.0093292400000000 ] - [ 0.0048305400000000, -0.0000000000000000, -0.0099947900000000 ] - [ 0.0062691200000000, -0.0000000000000000, -0.0095968700000000 ] - [ 0.0053436200000000, -0.0000000000000000, -0.0097375700000000 ] - [ -0.0044221300000000, 0.0000123100000000, 0.0098551200000000 ] - [ -0.0065480100000000, 0.0000212200000000, 0.0094936600000000 ] - [ -0.0044221300000000, -0.0000123100000000, 0.0098551200000000 ] - [ -0.0065480100000000, -0.0000212200000000, 0.0094936600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0025697200000000, -0.0516859300000000, -0.0121601600000000 ] - [ 0.0001924400000000, -0.0516898300000000, -0.0121438600000000 ] - [ -0.0011220100000000, -0.0520155800000000, -0.0108254400000000 ] - [ -0.0012339900000000, -0.0520143800000000, -0.0108373300000000 ] - [ -0.0002927500000000, -0.0527330100000000, 0.0095940900000000 ] - [ 0.0026303500000000, -0.0527261300000000, 0.0095764100000000 ] - [ 0.0013169700000000, -0.0519209100000000, 0.0106772000000000 ] - [ 0.0010365500000000, -0.0519264200000000, 0.0106727100000000 ] - [ 0.0026470600000000, 0.0513017200000000, 0.0120690300000000 ] - [ -0.0002731300000000, 0.0513085400000000, 0.0120866300000000 ] - [ 0.0010411300000000, 0.0521216900000000, 0.0109796600000000 ] - [ 0.0013163900000000, 0.0521162300000000, 0.0109840100000000 ] - [ -0.0012338900000000, 0.0520271700000000, -0.0108323300000000 ] - [ -0.0011213100000000, 0.0520283100000000, -0.0108204500000000 ] - [ 0.0002130200000000, 0.0523568700000000, -0.0095001000000000 ] - [ -0.0025470200000000, 0.0523529800000000, -0.0095163800000000 ] - [ 0.0041563100000000, -0.0045547000000000, 0.0154349000000000 ] - [ 0.0041655500000000, -0.0010276300000000, 0.0154300800000000 ] - [ 0.0041644800000000, 0.0007289500000000, 0.0154302700000000 ] - [ 0.0041654200000000, 0.0003330400000000, 0.0154310900000000 ] - [ 0.0048932500000000, 0.0013494700000000, -0.0152321800000000 ] - [ 0.0048337100000000, 0.0002471100000000, -0.0162461600000000 ] - [ 0.0050972200000000, 0.0013555600000000, -0.0169389400000000 ] - [ 0.0051482500000000, 0.0002478800000000, -0.0159256300000000 ] - [ -0.0040128400000000, 0.0013575200000000, -0.0146035400000000 ] - [ -0.0040646000000000, 0.0002668600000000, -0.0155746100000000 ] - [ -0.0043273300000000, 0.0013634300000000, -0.0162541200000000 ] - [ -0.0042671300000000, 0.0002674200000000, -0.0152842800000000 ] - [ -0.0049809900000000, -0.0045885500000000, 0.0160921800000000 ] - [ -0.0049911700000000, -0.0009967100000000, 0.0160860800000000 ] - [ -0.0049897000000000, 0.0007178800000000, 0.0160871500000000 ] - [ -0.0049906100000000, 0.0003423300000000, 0.0160875600000000 ] - [ 0.0468306700000000, -0.0659346900000000, 0.0190274800000000 ] - [ 0.0476612300000000, -0.0676330200000000, 0.0213276000000000 ] - [ 0.0477065600000000, -0.0686004900000000, 0.0207468500000000 ] - [ 0.0484297100000000, -0.0679194000000000, 0.0211800500000000 ] - [ -0.0522994100000000, -0.0611984000000000, -0.0259456800000000 ] - [ -0.0486235200000000, -0.0671392300000000, -0.0211193400000000 ] - [ -0.0484815900000000, -0.0686341300000000, -0.0215624600000000 ] - [ -0.0481850700000000, -0.0679928700000000, -0.0211737300000000 ] - [ -0.0034444100000000, -0.0001661100000000, -0.0635148100000000 ] - [ -0.0034147200000000, -0.0000032900000000, -0.0632514600000000 ] - [ -0.0034074600000000, -0.0001688400000000, -0.0626044200000000 ] - [ -0.0034366500000000, -0.0000045800000000, -0.0628658900000000 ] - [ 0.0034253100000000, 0.0007476800000000, 0.0630580300000000 ] - [ 0.0034254500000000, 0.0003595900000000, 0.0630591300000000 ] - [ 0.0034258900000000, -0.0003186300000000, 0.0630578000000000 ] - [ 0.0034256500000000, -0.0003207400000000, 0.0630575400000000 ] - [ 0.0055766000000000, -0.0003693200000000, -0.0388939600000000 ] - [ 0.0043983400000000, -0.0003641300000000, -0.0389682000000000 ] - [ 0.0044254500000000, -0.0003737600000000, -0.0376794800000000 ] - [ 0.0056064700000000, -0.0003683200000000, -0.0376045500000000 ] - [ -0.0050018900000000, 0.0011464200000000, 0.0382924700000000 ] - [ -0.0050005200000000, 0.0011658200000000, 0.0382922400000000 ] - [ -0.0050025900000000, -0.0004025300000000, 0.0382885300000000 ] - [ -0.0050009400000000, -0.0004392300000000, 0.0382882000000000 ] - [ -0.0501792200000000, 0.0685855200000000, 0.0250667700000000 ] - [ -0.0493176300000000, 0.0668344300000000, 0.0227293700000000 ] - [ -0.0492833900000000, 0.0658800800000000, 0.0232553700000000 ] - [ -0.0485822000000000, 0.0665725600000000, 0.0228559700000000 ] - [ 0.0485182100000000, 0.0658307400000000, -0.0224673500000000 ] - [ 0.0488391800000000, 0.0665202800000000, -0.0228365600000000 ] - [ 0.0448257600000000, 0.0732062200000000, -0.0181748100000000 ] - [ 0.0484125800000000, 0.0673499000000000, -0.0228506500000000 ] - [ 0.0528715000000000, -0.0603920600000000, -0.0275665200000000 ] - [ 0.0491917600000000, -0.0663130000000000, -0.0227853900000000 ] - [ 0.0490844000000000, -0.0678306300000000, -0.0231673700000000 ] - [ 0.0487691500000000, -0.0671461100000000, -0.0227987700000000 ] - [ -0.0474609600000000, -0.0651218800000000, 0.0206282800000000 ] - [ -0.0482897000000000, -0.0668308300000000, 0.0229057900000000 ] - [ -0.0483180200000000, -0.0677872600000000, 0.0223731500000000 ] - [ -0.0490268000000000, -0.0670924400000000, 0.0227795000000000 ] - [ 0.0496185000000000, 0.0694262000000000, 0.0234311700000000 ] - [ 0.0487537900000000, 0.0676849400000000, 0.0210698900000000 ] - [ 0.0487026500000000, 0.0667198700000000, 0.0216447800000000 ] - [ 0.0479873700000000, 0.0673989000000000, 0.0212185000000000 ] - [ -0.0479289600000000, 0.0666803500000000, -0.0208350300000000 ] - [ -0.0482313200000000, 0.0673264100000000, -0.0212248900000000 ] - [ -0.0442068000000000, 0.0740528100000000, -0.0165591800000000 ] - [ -0.0477891500000000, 0.0681766300000000, -0.0212790800000000 ] - [ 0.0008134700000000, -0.0494162800000000, -0.0241511900000000 ] - [ 0.0008116700000000, -0.0007027200000000, -0.0242297700000000 ] - [ 0.0008118100000000, 0.0028326600000000, -0.0242278700000000 ] - [ 0.0008121100000000, 0.0004844400000000, -0.0242295200000000 ] - [ -0.0008182100000000, 0.0132050400000000, 0.0252343900000000 ] - [ -0.0008079100000000, 0.0001283000000000, 0.0240550700000000 ] - [ -0.0008057400000000, 0.0130636700000000, 0.0232445800000000 ] - [ -0.0008161600000000, 0.0001307800000000, 0.0244027700000000 ] - [ -0.0033302900000000, -0.0012765000000000, -0.0346078100000000 ] - [ -0.0033279400000000, -0.0012198700000000, -0.0346086100000000 ] - [ -0.0033292900000000, 0.0006419800000000, -0.0346088000000000 ] - [ -0.0033292000000000, 0.0006084500000000, -0.0346089700000000 ] - [ 0.0035797600000000, 0.0003214100000000, 0.0346098800000000 ] - [ 0.0030048600000000, 0.0003241800000000, 0.0345492700000000 ] - [ 0.0030835900000000, 0.0003227500000000, 0.0346027400000000 ] - [ 0.0036498600000000, 0.0003255600000000, 0.0346640900000000 ] - [ 0.0057417000000000, -0.0021575900000000, -0.0096886400000000 ] - [ 0.0057416800000000, -0.0005202500000000, -0.0096702300000000 ] - [ 0.0057424200000000, 0.0007529800000000, -0.0096687700000000 ] - [ 0.0057423900000000, 0.0003177000000000, -0.0096691300000000 ] - [ -0.0057298800000000, 0.0001877500000000, 0.0097026900000000 ] - [ -0.0056468100000000, 0.0001717100000000, 0.0098247800000000 ] - [ -0.0057555100000000, 0.0001902300000000, 0.0096372600000000 ] - [ -0.0058374800000000, 0.0001730300000000, 0.0095133100000000 ]- atom: 81 displacement: [ -0.0016342204224200, 0.0000000000000000, 0.0098655625085925 ] forces: - [ -0.0029005100000000, -0.0521932300000000, -0.0126651800000000 ] - [ 0.0001385300000000, -0.0522144100000000, -0.0126856300000000 ] - [ -0.0012142500000000, -0.0520886200000000, -0.0105519600000000 ] - [ -0.0011357500000000, -0.0519266100000000, -0.0105793400000000 ] - [ -0.0007219600000000, -0.0523404800000000, 0.0094398300000000 ] - [ 0.0023211300000000, -0.0526857000000000, 0.0092660300000000 ] - [ 0.0010143600000000, -0.0522078700000000, 0.0106270600000000 ] - [ 0.0013113300000000, -0.0522965400000000, 0.0105964700000000 ] - [ -0.0007219600000000, 0.0523404800000000, 0.0094398300000000 ] - [ 0.0023211300000000, 0.0526857000000000, 0.0092660300000000 ] - [ 0.0010143600000000, 0.0522078700000000, 0.0106270600000000 ] - [ 0.0013113300000000, 0.0522965400000000, 0.0105964700000000 ] - [ -0.0012142500000000, 0.0520886200000000, -0.0105519600000000 ] - [ -0.0011357500000000, 0.0519266100000000, -0.0105793400000000 ] - [ -0.0029005100000000, 0.0521932300000000, -0.0126651800000000 ] - [ 0.0001385300000000, 0.0522144100000000, -0.0126856300000000 ] - [ 0.0012740700000000, -0.0000000000000000, 0.0212040400000000 ] - [ 0.0045650800000000, -0.0000000000000000, 0.0150119700000000 ] - [ 0.0041226900000000, -0.0000000000000000, 0.0160000100000000 ] - [ 0.0041562200000000, -0.0000000000000000, 0.0155095000000000 ] - [ 0.0048000600000000, 0.0009976500000000, -0.0148733100000000 ] - [ 0.0048581800000000, 0.0001298100000000, -0.0158945600000000 ] - [ 0.0048000600000000, -0.0009976500000000, -0.0148733100000000 ] - [ 0.0048581800000000, -0.0001298100000000, -0.0158945600000000 ] - [ -0.0037842400000000, 0.0015501300000000, -0.0136767500000000 ] - [ -0.0040995000000000, 0.0000651800000000, -0.0154019800000000 ] - [ -0.0037842400000000, -0.0015501300000000, -0.0136767500000000 ] - [ -0.0040995000000000, -0.0000651800000000, -0.0154019800000000 ] - [ -0.0020077400000000, -0.0000000000000000, 0.0205466800000000 ] - [ -0.0054504400000000, -0.0000000000000000, 0.0159401200000000 ] - [ -0.0049102300000000, -0.0000000000000000, 0.0164381800000000 ] - [ -0.0050230000000000, -0.0000000000000000, 0.0162695000000000 ] - [ 0.0496850600000000, -0.0703271000000000, 0.0240689500000000 ] - [ 0.0489584100000000, -0.0677353200000000, 0.0213769400000000 ] - [ 0.0480854200000000, -0.0680999700000000, 0.0213660100000000 ] - [ 0.0483368700000000, -0.0677855500000000, 0.0211577300000000 ] - [ -0.0454492300000000, -0.0717369700000000, -0.0169366500000000 ] - [ -0.0474795100000000, -0.0674117300000000, -0.0210640500000000 ] - [ -0.0483070300000000, -0.0678598400000000, -0.0211283200000000 ] - [ -0.0481867900000000, -0.0677760600000000, -0.0211489600000000 ] - [ -0.0035348000000000, -0.0002600700000000, -0.0638251800000000 ] - [ -0.0033970200000000, 0.0001261300000000, -0.0633005700000000 ] - [ -0.0035348000000000, 0.0002600700000000, -0.0638251800000000 ] - [ -0.0033970200000000, -0.0001261300000000, -0.0633005700000000 ] - [ 0.0034459500000000, -0.0000000000000000, 0.0605950700000000 ] - [ 0.0034320100000000, -0.0000000000000000, 0.0627335800000000 ] - [ 0.0034030900000000, -0.0000000000000000, 0.0628721500000000 ] - [ 0.0034166300000000, -0.0000000000000000, 0.0629630300000000 ] - [ 0.0053301300000000, -0.0003398800000000, -0.0392393900000000 ] - [ 0.0048073500000000, -0.0002087100000000, -0.0389503500000000 ] - [ 0.0053301300000000, 0.0003398800000000, -0.0392393900000000 ] - [ 0.0048073500000000, 0.0002087100000000, -0.0389503500000000 ] - [ -0.0042715500000000, -0.0000000000000000, 0.0369558200000000 ] - [ -0.0058019700000000, -0.0000000000000000, 0.0375738400000000 ] - [ -0.0050781200000000, -0.0000000000000000, 0.0381248900000000 ] - [ -0.0049115700000000, -0.0000000000000000, 0.0381371200000000 ] - [ -0.0509593600000000, 0.0703117200000000, 0.0262066300000000 ] - [ -0.0493773800000000, 0.0669433800000000, 0.0231608000000000 ] - [ -0.0487637100000000, 0.0675021700000000, 0.0229663100000000 ] - [ -0.0488487400000000, 0.0668509400000000, 0.0228457000000000 ] - [ 0.0488585600000000, 0.0670867900000000, -0.0228337500000000 ] - [ 0.0488356700000000, 0.0669652900000000, -0.0227268700000000 ] - [ 0.0448588400000000, 0.0724991300000000, -0.0174629800000000 ] - [ 0.0483611600000000, 0.0667267000000000, -0.0224300000000000 ] - [ 0.0448588400000000, -0.0724991300000000, -0.0174629800000000 ] - [ 0.0483611600000000, -0.0667267000000000, -0.0224300000000000 ] - [ 0.0488585600000000, -0.0670867900000000, -0.0228337500000000 ] - [ 0.0488356700000000, -0.0669652900000000, -0.0227268700000000 ] - [ -0.0509593600000000, -0.0703117200000000, 0.0262066300000000 ] - [ -0.0493773800000000, -0.0669433800000000, 0.0231608000000000 ] - [ -0.0487637100000000, -0.0675021700000000, 0.0229663100000000 ] - [ -0.0488487400000000, -0.0668509400000000, 0.0228457000000000 ] - [ 0.0496850600000000, 0.0703271000000000, 0.0240689500000000 ] - [ 0.0489584100000000, 0.0677353200000000, 0.0213769400000000 ] - [ 0.0480854200000000, 0.0680999700000000, 0.0213660100000000 ] - [ 0.0483368700000000, 0.0677855500000000, 0.0211577300000000 ] - [ -0.0483070300000000, 0.0678598400000000, -0.0211283200000000 ] - [ -0.0481867900000000, 0.0677760600000000, -0.0211489600000000 ] - [ -0.0454492300000000, 0.0717369700000000, -0.0169366500000000 ] - [ -0.0474795100000000, 0.0674117300000000, -0.0210640500000000 ] - [ 0.0045072700000000, -0.0000000000000000, -0.0598572600000000 ] - [ 0.0005809000000000, -0.0000000000000000, -0.0250534900000000 ] - [ 0.0009416700000000, -0.0000000000000000, -0.0248334500000000 ] - [ 0.0007362800000000, -0.0000000000000000, -0.0243522400000000 ] - [ -0.0001711200000000, 0.0009513500000000, 0.0201900900000000 ] - [ -0.0009586100000000, -0.0001723200000000, 0.0237056300000000 ] - [ -0.0001711200000000, -0.0009513500000000, 0.0201900900000000 ] - [ -0.0009586100000000, 0.0001723200000000, 0.0237056300000000 ] - [ -0.0035483700000000, -0.0000000000000000, -0.0330673300000000 ] - [ -0.0031926700000000, -0.0000000000000000, -0.0335679000000000 ] - [ -0.0034814300000000, -0.0000000000000000, -0.0343586400000000 ] - [ -0.0032067800000000, -0.0000000000000000, -0.0344855000000000 ] - [ 0.0030318400000000, -0.0007392900000000, 0.0354948600000000 ] - [ 0.0035033100000000, -0.0006108800000000, 0.0352553500000000 ] - [ 0.0030318400000000, 0.0007392900000000, 0.0354948600000000 ] - [ 0.0035033100000000, 0.0006108800000000, 0.0352553500000000 ] - [ 0.0060368700000000, -0.0000000000000000, -0.0015667200000000 ] - [ 0.0057595000000000, -0.0000000000000000, -0.0089072200000000 ] - [ 0.0058140700000000, -0.0000000000000000, -0.0093516400000000 ] - [ 0.0056966200000000, -0.0000000000000000, -0.0095970500000000 ] - [ -0.0055414200000000, -0.0007129300000000, 0.0106314300000000 ] - [ -0.0057678200000000, -0.0003834400000000, 0.0100814200000000 ] - [ -0.0055414200000000, 0.0007129300000000, 0.0106314300000000 ] - [ -0.0057678200000000, 0.0003834400000000, 0.0100814200000000 ]- atom: 81 displacement: [ 0.0016342204224200, 0.0000000000000000, -0.0098655625085925 ] forces: - [ 0.0005369200000000, -0.0518536300000000, -0.0090000600000000 ] - [ -0.0024925500000000, -0.0518328400000000, -0.0089747700000000 ] - [ -0.0011404600000000, -0.0519571400000000, -0.0111023500000000 ] - [ -0.0012203900000000, -0.0521187100000000, -0.0110752500000000 ] - [ 0.0030723200000000, -0.0517007900000000, 0.0122181300000000 ] - [ 0.0000493500000000, -0.0513518200000000, 0.0123858700000000 ] - [ 0.0013409200000000, -0.0518376600000000, 0.0110286000000000 ] - [ 0.0010449400000000, -0.0517505500000000, 0.0110582900000000 ] - [ 0.0030723200000000, 0.0517007900000000, 0.0122181300000000 ] - [ 0.0000493500000000, 0.0513518200000000, 0.0123858700000000 ] - [ 0.0013409200000000, 0.0518376600000000, 0.0110286000000000 ] - [ 0.0010449400000000, 0.0517505500000000, 0.0110582900000000 ] - [ -0.0011404600000000, 0.0519571400000000, -0.0111023500000000 ] - [ -0.0012203900000000, 0.0521187100000000, -0.0110752500000000 ] - [ 0.0005369200000000, 0.0518536300000000, -0.0090000600000000 ] - [ -0.0024925500000000, 0.0518328400000000, -0.0089747700000000 ] - [ 0.0071289900000000, 0.0000000000000000, 0.0095832200000000 ] - [ 0.0037664500000000, 0.0000000000000000, 0.0158547000000000 ] - [ 0.0042087200000000, 0.0000000000000000, 0.0148587800000000 ] - [ 0.0041742700000000, 0.0000000000000000, 0.0153514200000000 ] - [ 0.0051885200000000, -0.0009963100000000, -0.0172960600000000 ] - [ 0.0051234600000000, -0.0001278600000000, -0.0162752500000000 ] - [ 0.0051885200000000, 0.0009963100000000, -0.0172960600000000 ] - [ 0.0051234600000000, 0.0001278600000000, -0.0162752500000000 ] - [ -0.0045579900000000, -0.0015447700000000, -0.0171692000000000 ] - [ -0.0042322700000000, -0.0000638100000000, -0.0154562300000000 ] - [ -0.0045579900000000, 0.0015447700000000, -0.0171692000000000 ] - [ -0.0042322700000000, 0.0000638100000000, -0.0154562300000000 ] - [ -0.0080435900000000, 0.0000000000000000, 0.0115979000000000 ] - [ -0.0045252800000000, 0.0000000000000000, 0.0162408100000000 ] - [ -0.0050719100000000, 0.0000000000000000, 0.0157362800000000 ] - [ -0.0049569500000000, 0.0000000000000000, 0.0159048500000000 ] - [ 0.0467704100000000, -0.0650502400000000, 0.0183701800000000 ] - [ 0.0474615800000000, -0.0675811800000000, 0.0210217800000000 ] - [ 0.0483307900000000, -0.0672206100000000, 0.0210356500000000 ] - [ 0.0480785700000000, -0.0675350000000000, 0.0212404300000000 ] - [ -0.0510404400000000, -0.0635144500000000, -0.0255235400000000 ] - [ -0.0489306400000000, -0.0679076800000000, -0.0213343700000000 ] - [ -0.0481102800000000, -0.0674601000000000, -0.0212690400000000 ] - [ -0.0482287200000000, -0.0675440100000000, -0.0212488200000000 ] - [ -0.0033187600000000, 0.0002563200000000, -0.0622958200000000 ] - [ -0.0034555800000000, -0.0001267200000000, -0.0628192900000000 ] - [ -0.0033187600000000, -0.0002563200000000, -0.0622958200000000 ] - [ -0.0034555800000000, 0.0001267200000000, -0.0628192900000000 ] - [ 0.0034136500000000, 0.0000000000000000, 0.0655564500000000 ] - [ 0.0034174800000000, 0.0000000000000000, 0.0633789100000000 ] - [ 0.0034491300000000, 0.0000000000000000, 0.0632440700000000 ] - [ 0.0034355000000000, 0.0000000000000000, 0.0631532900000000 ] - [ 0.0046710600000000, 0.0003417000000000, -0.0373330800000000 ] - [ 0.0052004100000000, 0.0002108200000000, -0.0376243900000000 ] - [ 0.0046710600000000, -0.0003417000000000, -0.0373330800000000 ] - [ 0.0052004100000000, -0.0002108200000000, -0.0376243900000000 ] - [ -0.0057429000000000, 0.0000000000000000, 0.0396204700000000 ] - [ -0.0041984600000000, 0.0000000000000000, 0.0389953100000000 ] - [ -0.0049265600000000, 0.0000000000000000, 0.0384509000000000 ] - [ -0.0050926500000000, 0.0000000000000000, 0.0384386700000000 ] - [ -0.0467250500000000, 0.0634804200000000, 0.0195200300000000 ] - [ -0.0482314800000000, 0.0667213700000000, 0.0224730400000000 ] - [ -0.0488444300000000, 0.0661695100000000, 0.0226722000000000 ] - [ -0.0487581400000000, 0.0668158200000000, 0.0227894800000000 ] - [ 0.0487506000000000, 0.0665780900000000, -0.0228003900000000 ] - [ 0.0487718000000000, 0.0667021900000000, -0.0229073100000000 ] - [ 0.0528902400000000, 0.0610067400000000, -0.0283089000000000 ] - [ 0.0492375000000000, 0.0669367200000000, -0.0232040200000000 ] - [ 0.0528902400000000, -0.0610067400000000, -0.0283089000000000 ] - [ 0.0492375000000000, -0.0669367200000000, -0.0232040200000000 ] - [ 0.0487506000000000, -0.0665780900000000, -0.0228003900000000 ] - [ 0.0487718000000000, -0.0667021900000000, -0.0229073100000000 ] - [ -0.0467250500000000, -0.0634804200000000, 0.0195200300000000 ] - [ -0.0482314800000000, -0.0667213700000000, 0.0224730400000000 ] - [ -0.0488444300000000, -0.0661695100000000, 0.0226722000000000 ] - [ -0.0487581400000000, -0.0668158200000000, 0.0227894800000000 ] - [ 0.0467704100000000, 0.0650502400000000, 0.0183701800000000 ] - [ 0.0474615800000000, 0.0675811800000000, 0.0210217800000000 ] - [ 0.0483307900000000, 0.0672206100000000, 0.0210356500000000 ] - [ 0.0480785700000000, 0.0675350000000000, 0.0212404300000000 ] - [ -0.0481102800000000, 0.0674601000000000, -0.0212690400000000 ] - [ -0.0482287200000000, 0.0675440100000000, -0.0212488200000000 ] - [ -0.0510404400000000, 0.0635144500000000, -0.0255235400000000 ] - [ -0.0489306400000000, 0.0679076800000000, -0.0213343700000000 ] - [ -0.0029631700000000, 0.0000000000000000, 0.0115296800000000 ] - [ 0.0010430700000000, 0.0000000000000000, -0.0234080500000000 ] - [ 0.0006824700000000, 0.0000000000000000, -0.0236277500000000 ] - [ 0.0008873400000000, 0.0000000000000000, -0.0241070300000000 ] - [ -0.0014512800000000, -0.0010136500000000, 0.0282479200000000 ] - [ -0.0006655100000000, 0.0001721600000000, 0.0247507400000000 ] - [ -0.0014512800000000, 0.0010136500000000, 0.0282479200000000 ] - [ -0.0006655100000000, -0.0001721600000000, 0.0247507400000000 ] - [ -0.0031115000000000, 0.0000000000000000, -0.0361520900000000 ] - [ -0.0034656000000000, 0.0000000000000000, -0.0356505100000000 ] - [ -0.0031778700000000, 0.0000000000000000, -0.0348567400000000 ] - [ -0.0034515400000000, 0.0000000000000000, -0.0347313500000000 ] - [ 0.0036288400000000, 0.0007385000000000, 0.0337200600000000 ] - [ 0.0031554500000000, 0.0006085800000000, 0.0339621000000000 ] - [ 0.0036288400000000, -0.0007385000000000, 0.0337200600000000 ] - [ 0.0031554500000000, -0.0006085800000000, 0.0339621000000000 ] - [ 0.0054606500000000, 0.0000000000000000, -0.0176996200000000 ] - [ 0.0057239800000000, 0.0000000000000000, -0.0104283400000000 ] - [ 0.0056721500000000, 0.0000000000000000, -0.0099858400000000 ] - [ 0.0057879200000000, 0.0000000000000000, -0.0097392700000000 ] - [ -0.0059451700000000, 0.0007128300000000, 0.0087127400000000 ] - [ -0.0057164300000000, 0.0003837900000000, 0.0092563600000000 ] - [ -0.0059451700000000, -0.0007128300000000, 0.0087127400000000 ] - [ -0.0057164300000000, -0.0003837900000000, 0.0092563600000000 ]- atom: 89 displacement: [ 0.0099999999940278, 0.0000000000000000, -0.0000003456071207 ] forces: - [ -0.0049304900000000, -0.0519994100000000, -0.0108937200000000 ] - [ -0.0006543900000000, -0.0519753600000000, -0.0107541400000000 ] - [ -0.0010895100000000, -0.0520066900000000, -0.0108347900000000 ] - [ -0.0010695100000000, -0.0520686900000000, -0.0108114800000000 ] - [ 0.0014487700000000, -0.0518416700000000, 0.0108477400000000 ] - [ 0.0012781500000000, -0.0518721900000000, 0.0104235400000000 ] - [ 0.0012284700000000, -0.0520369100000000, 0.0108568200000000 ] - [ 0.0011735900000000, -0.0520307400000000, 0.0108043900000000 ] - [ 0.0014487700000000, 0.0518416700000000, 0.0108477400000000 ] - [ 0.0012781500000000, 0.0518721900000000, 0.0104235400000000 ] - [ 0.0012284700000000, 0.0520369100000000, 0.0108568200000000 ] - [ 0.0011735900000000, 0.0520307400000000, 0.0108043900000000 ] - [ -0.0010895100000000, 0.0520066900000000, -0.0108347900000000 ] - [ -0.0010695100000000, 0.0520686900000000, -0.0108114800000000 ] - [ -0.0049304900000000, 0.0519994100000000, -0.0108937200000000 ] - [ -0.0006543900000000, 0.0519753600000000, -0.0107541400000000 ] - [ 0.0055918500000000, 0.0000000000000000, 0.0162981500000000 ] - [ 0.0056589300000000, 0.0000000000000000, 0.0143996600000000 ] - [ 0.0040916100000000, 0.0000000000000000, 0.0153395100000000 ] - [ 0.0041534900000000, 0.0000000000000000, 0.0155206300000000 ] - [ 0.0053927700000000, 0.0000680600000000, -0.0161314900000000 ] - [ 0.0046859900000000, -0.0018514400000000, -0.0172608000000000 ] - [ 0.0053927700000000, -0.0000680600000000, -0.0161314900000000 ] - [ 0.0046859900000000, 0.0018514400000000, -0.0172608000000000 ] - [ -0.0044592700000000, 0.0018184600000000, -0.0143072600000000 ] - [ -0.0037547100000000, 0.0000136100000000, -0.0153623300000000 ] - [ -0.0044592700000000, -0.0018184600000000, -0.0143072600000000 ] - [ -0.0037547100000000, -0.0000136100000000, -0.0153623300000000 ] - [ -0.0102758400000000, 0.0000000000000000, 0.0160351300000000 ] - [ -0.0039322600000000, 0.0000000000000000, 0.0161679400000000 ] - [ -0.0050779400000000, 0.0000000000000000, 0.0161438500000000 ] - [ -0.0048804700000000, 0.0000000000000000, 0.0161103500000000 ] - [ 0.0475151000000000, -0.0673109300000000, 0.0217041000000000 ] - [ 0.0552245000000000, -0.0634968800000000, 0.0270177000000000 ] - [ 0.0480410500000000, -0.0676828700000000, 0.0212696200000000 ] - [ 0.0487542800000000, -0.0672645900000000, 0.0212845200000000 ] - [ -0.0468606300000000, -0.0672418400000000, -0.0210061100000000 ] - [ -0.0486437200000000, -0.0677401500000000, -0.0213353600000000 ] - [ -0.0480943000000000, -0.0676457900000000, -0.0211780200000000 ] - [ -0.0483677200000000, -0.0676721000000000, -0.0212682500000000 ] - [ -0.0037525600000000, -0.0005525000000000, -0.0632271400000000 ] - [ -0.0038343400000000, 0.0005230300000000, -0.0629305100000000 ] - [ -0.0037525600000000, 0.0005525000000000, -0.0632271400000000 ] - [ -0.0038343400000000, -0.0005230300000000, -0.0629305100000000 ] - [ 0.0094031300000000, 0.0000000000000000, 0.0687453900000000 ] - [ 0.0024704500000000, 0.0000000000000000, 0.0640623600000000 ] - [ 0.0036058400000000, 0.0000000000000000, 0.0631767600000000 ] - [ 0.0033218800000000, 0.0000000000000000, 0.0630962400000000 ] - [ 0.0070187800000000, -0.0000173400000000, -0.0382415300000000 ] - [ 0.0047123200000000, -0.0000050900000000, -0.0382761800000000 ] - [ 0.0070187800000000, 0.0000173400000000, -0.0382415300000000 ] - [ 0.0047123200000000, 0.0000050900000000, -0.0382761800000000 ] - [ -0.0061057900000000, 0.0000000000000000, 0.0373744800000000 ] - [ 0.0003251400000000, 0.0000000000000000, 0.0332801500000000 ] - [ -0.0051334200000000, 0.0000000000000000, 0.0382691200000000 ] - [ -0.0048131000000000, 0.0000000000000000, 0.0381272500000000 ] - [ -0.0416911100000000, 0.0710784600000000, 0.0170150400000000 ] - [ -0.0495668300000000, 0.0671456800000000, 0.0222163000000000 ] - [ -0.0482496500000000, 0.0672455500000000, 0.0227471900000000 ] - [ -0.0490294400000000, 0.0668051000000000, 0.0227842300000000 ] - [ 0.0487431700000000, 0.0668019300000000, -0.0227892300000000 ] - [ 0.0488208700000000, 0.0669114000000000, -0.0228165300000000 ] - [ 0.0482993000000000, 0.0669638000000000, -0.0231788300000000 ] - [ 0.0485850400000000, 0.0664186300000000, -0.0220813300000000 ] - [ 0.0482993000000000, -0.0669638000000000, -0.0231788300000000 ] - [ 0.0485850400000000, -0.0664186300000000, -0.0220813300000000 ] - [ 0.0487431700000000, -0.0668019300000000, -0.0227892300000000 ] - [ 0.0488208700000000, -0.0669114000000000, -0.0228165300000000 ] - [ -0.0416911100000000, -0.0710784600000000, 0.0170150400000000 ] - [ -0.0495668300000000, -0.0671456800000000, 0.0222163000000000 ] - [ -0.0482496500000000, -0.0672455500000000, 0.0227471900000000 ] - [ -0.0490294400000000, -0.0668051000000000, 0.0227842300000000 ] - [ 0.0475151000000000, 0.0673109300000000, 0.0217041000000000 ] - [ 0.0552245000000000, 0.0634968800000000, 0.0270177000000000 ] - [ 0.0480410500000000, 0.0676828700000000, 0.0212696200000000 ] - [ 0.0487542800000000, 0.0672645900000000, 0.0212845200000000 ] - [ -0.0480943000000000, 0.0676457900000000, -0.0211780200000000 ] - [ -0.0483677200000000, 0.0676721000000000, -0.0212682500000000 ] - [ -0.0468606300000000, 0.0672418400000000, -0.0210061100000000 ] - [ -0.0486437200000000, 0.0677401500000000, -0.0213353600000000 ] - [ 0.0007532000000000, 0.0000000000000000, -0.0244557900000000 ] - [ 0.0012520400000000, 0.0000000000000000, -0.0240144200000000 ] - [ 0.0008703600000000, 0.0000000000000000, -0.0243742900000000 ] - [ 0.0009500600000000, 0.0000000000000000, -0.0240831700000000 ] - [ -0.0007780000000000, 0.0002495200000000, 0.0239318300000000 ] - [ -0.0005355600000000, -0.0003215700000000, 0.0244502200000000 ] - [ -0.0007780000000000, -0.0002495200000000, 0.0239318300000000 ] - [ -0.0005355600000000, 0.0003215700000000, 0.0244502200000000 ] - [ -0.0603848400000000, 0.0000000000000000, -0.0353001700000000 ] - [ -0.0019531100000000, 0.0000000000000000, -0.0346088500000000 ] - [ -0.0039779200000000, 0.0000000000000000, -0.0346013600000000 ] - [ -0.0032411900000000, 0.0000000000000000, -0.0346075800000000 ] - [ 0.0035497200000000, 0.0001359600000000, 0.0346881100000000 ] - [ 0.0031153900000000, -0.0008356500000000, 0.0343883900000000 ] - [ 0.0035497200000000, -0.0001359600000000, 0.0346881100000000 ] - [ 0.0031153900000000, 0.0008356500000000, 0.0343883900000000 ] - [ 0.0171168600000000, 0.0000000000000000, -0.0092381300000000 ] - [ 0.0172854200000000, 0.0000000000000000, -0.0100789500000000 ] - [ 0.0057619300000000, 0.0000000000000000, -0.0096681700000000 ] - [ 0.0057568700000000, 0.0000000000000000, -0.0096733200000000 ] - [ -0.0060569600000000, 0.0008174000000000, 0.0099506100000000 ] - [ -0.0054651700000000, -0.0001060400000000, 0.0095832900000000 ] - [ -0.0060569600000000, -0.0008174000000000, 0.0099506100000000 ] - [ -0.0054651700000000, 0.0001060400000000, 0.0095832900000000 ]- atom: 89 displacement: [ -0.0099999999940278, 0.0000000000000000, 0.0000003456071207 ] forces: - [ 0.0025747100000000, -0.0520702600000000, -0.0107442500000000 ] - [ -0.0017007600000000, -0.0520705500000000, -0.0109045100000000 ] - [ -0.0012658600000000, -0.0520366000000000, -0.0108172700000000 ] - [ -0.0012858300000000, -0.0519770500000000, -0.0108438900000000 ] - [ 0.0009058700000000, -0.0522027200000000, 0.0108082900000000 ] - [ 0.0010744500000000, -0.0521660500000000, 0.0112326900000000 ] - [ 0.0011266900000000, -0.0520093200000000, 0.0107990200000000 ] - [ 0.0011822200000000, -0.0520137700000000, 0.0108497000000000 ] - [ 0.0009058700000000, 0.0522027200000000, 0.0108082900000000 ] - [ 0.0010744500000000, 0.0521660500000000, 0.0112326900000000 ] - [ 0.0011266900000000, 0.0520093200000000, 0.0107990200000000 ] - [ 0.0011822200000000, 0.0520137700000000, 0.0108497000000000 ] - [ -0.0012658600000000, 0.0520366000000000, -0.0108172700000000 ] - [ -0.0012858300000000, 0.0519770500000000, -0.0108438900000000 ] - [ 0.0025747100000000, 0.0520702600000000, -0.0107442500000000 ] - [ -0.0017007600000000, 0.0520705500000000, -0.0109045100000000 ] - [ 0.0027246000000000, 0.0000000000000000, 0.0145723700000000 ] - [ 0.0026879200000000, 0.0000000000000000, 0.0164725500000000 ] - [ 0.0042390800000000, 0.0000000000000000, 0.0155212200000000 ] - [ 0.0041786800000000, 0.0000000000000000, 0.0153404500000000 ] - [ 0.0045888500000000, -0.0000664300000000, -0.0160414200000000 ] - [ 0.0053018200000000, 0.0018486300000000, -0.0149096400000000 ] - [ 0.0045888500000000, 0.0000664300000000, -0.0160414200000000 ] - [ 0.0053018200000000, -0.0018486300000000, -0.0149096400000000 ] - [ -0.0038779700000000, -0.0018204900000000, -0.0165498100000000 ] - [ -0.0045765500000000, -0.0000119100000000, -0.0154972400000000 ] - [ -0.0038779700000000, 0.0018204900000000, -0.0165498100000000 ] - [ -0.0045765500000000, 0.0000119100000000, -0.0154972400000000 ] - [ 0.0002939000000000, 0.0000000000000000, 0.0161385400000000 ] - [ -0.0060496100000000, 0.0000000000000000, 0.0160053900000000 ] - [ -0.0049029200000000, 0.0000000000000000, 0.0160291900000000 ] - [ -0.0051015600000000, 0.0000000000000000, 0.0160635000000000 ] - [ 0.0488941200000000, -0.0680042000000000, 0.0206990300000000 ] - [ 0.0410968000000000, -0.0719439500000000, 0.0152250100000000 ] - [ 0.0483743300000000, -0.0676376100000000, 0.0211300100000000 ] - [ 0.0476588100000000, -0.0680540000000000, 0.0211122600000000 ] - [ -0.0495528900000000, -0.0680778900000000, -0.0213986000000000 ] - [ -0.0477713000000000, -0.0675791000000000, -0.0210647600000000 ] - [ -0.0483213300000000, -0.0676742700000000, -0.0212190200000000 ] - [ -0.0480473300000000, -0.0676478000000000, -0.0211315100000000 ] - [ -0.0030986000000000, 0.0005472200000000, -0.0628898700000000 ] - [ -0.0030173900000000, -0.0005284800000000, -0.0631863500000000 ] - [ -0.0030986000000000, -0.0005472200000000, -0.0628898700000000 ] - [ -0.0030173900000000, 0.0005284800000000, -0.0631863500000000 ] - [ -0.0024614800000000, 0.0000000000000000, 0.0575196400000000 ] - [ 0.0043833200000000, 0.0000000000000000, 0.0620417500000000 ] - [ 0.0032472400000000, 0.0000000000000000, 0.0629391400000000 ] - [ 0.0035298700000000, 0.0000000000000000, 0.0630199900000000 ] - [ 0.0029859600000000, 0.0000340500000000, -0.0383344800000000 ] - [ 0.0052916600000000, 0.0000044100000000, -0.0383011100000000 ] - [ 0.0029859600000000, -0.0000340500000000, -0.0383344800000000 ] - [ 0.0052916600000000, -0.0000044100000000, -0.0383011100000000 ] - [ -0.0039021900000000, 0.0000000000000000, 0.0391912700000000 ] - [ -0.0104127500000000, 0.0000000000000000, 0.0434371100000000 ] - [ -0.0048701200000000, 0.0000000000000000, 0.0383060200000000 ] - [ -0.0051921200000000, 0.0000000000000000, 0.0384483100000000 ] - [ -0.0558211500000000, 0.0627098400000000, 0.0284650500000000 ] - [ -0.0480340200000000, 0.0665167300000000, 0.0234239700000000 ] - [ -0.0493551000000000, 0.0664201200000000, 0.0228863200000000 ] - [ -0.0485779500000000, 0.0668621800000000, 0.0228527400000000 ] - [ 0.0488650700000000, 0.0668654800000000, -0.0228471500000000 ] - [ 0.0487862200000000, 0.0667554800000000, -0.0228179800000000 ] - [ 0.0493111100000000, 0.0667033900000000, -0.0224559900000000 ] - [ 0.0490186100000000, 0.0672443400000000, -0.0235546700000000 ] - [ 0.0493111100000000, -0.0667033900000000, -0.0224559900000000 ] - [ 0.0490186100000000, -0.0672443400000000, -0.0235546700000000 ] - [ 0.0488650700000000, -0.0668654800000000, -0.0228471500000000 ] - [ 0.0487862200000000, -0.0667554800000000, -0.0228179800000000 ] - [ -0.0558211500000000, -0.0627098400000000, 0.0284650500000000 ] - [ -0.0480340200000000, -0.0665167300000000, 0.0234239700000000 ] - [ -0.0493551000000000, -0.0664201200000000, 0.0228863200000000 ] - [ -0.0485779500000000, -0.0668621800000000, 0.0228527400000000 ] - [ 0.0488941200000000, 0.0680042000000000, 0.0206990300000000 ] - [ 0.0410968000000000, 0.0719439500000000, 0.0152250100000000 ] - [ 0.0483743300000000, 0.0676376100000000, 0.0211300100000000 ] - [ 0.0476588100000000, 0.0680540000000000, 0.0211122600000000 ] - [ -0.0483213300000000, 0.0676742700000000, -0.0212190200000000 ] - [ -0.0480473300000000, 0.0676478000000000, -0.0211315100000000 ] - [ -0.0495528900000000, 0.0680778900000000, -0.0213986000000000 ] - [ -0.0477713000000000, 0.0675791000000000, -0.0210647600000000 ] - [ 0.0008632300000000, 0.0000000000000000, -0.0239946800000000 ] - [ 0.0003800500000000, 0.0000000000000000, -0.0244356200000000 ] - [ 0.0007529600000000, 0.0000000000000000, -0.0240860700000000 ] - [ 0.0006744000000000, 0.0000000000000000, -0.0243769800000000 ] - [ -0.0008467200000000, -0.0002467500000000, 0.0245258300000000 ] - [ -0.0010854600000000, 0.0003232200000000, 0.0240067700000000 ] - [ -0.0008467200000000, 0.0002467500000000, 0.0245258300000000 ] - [ -0.0010854600000000, -0.0003232200000000, 0.0240067700000000 ] - [ 0.0537134900000000, 0.0000000000000000, -0.0336892800000000 ] - [ -0.0047043500000000, 0.0000000000000000, -0.0346027100000000 ] - [ -0.0026802600000000, 0.0000000000000000, -0.0346084500000000 ] - [ -0.0034174600000000, 0.0000000000000000, -0.0346086900000000 ] - [ 0.0031088200000000, -0.0001343100000000, 0.0345306000000000 ] - [ 0.0035458900000000, 0.0008385600000000, 0.0348274000000000 ] - [ 0.0031088200000000, 0.0001343100000000, 0.0345306000000000 ] - [ 0.0035458900000000, -0.0008385600000000, 0.0348274000000000 ] - [ -0.0055124200000000, 0.0000000000000000, -0.0100835400000000 ] - [ -0.0059241700000000, 0.0000000000000000, -0.0092430100000000 ] - [ 0.0057215500000000, 0.0000000000000000, -0.0096691600000000 ] - [ 0.0057299400000000, 0.0000000000000000, -0.0096639400000000 ] - [ -0.0054309600000000, -0.0008135200000000, 0.0093859800000000 ] - [ -0.0060192700000000, 0.0001073200000000, 0.0097567100000000 ] - [ -0.0054309600000000, 0.0008135200000000, 0.0093859800000000 ] - [ -0.0060192700000000, -0.0001073200000000, 0.0097567100000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012274300000000, -0.0501994300000000, -0.0135126700000000 ] - [ -0.0011101500000000, -0.0517988000000000, -0.0111328700000000 ] - [ -0.0011708600000000, -0.0517631700000000, -0.0111070500000000 ] - [ -0.0011767400000000, -0.0521508600000000, -0.0107692800000000 ] - [ 0.0012498400000000, -0.0519093500000000, 0.0108502100000000 ] - [ 0.0012713900000000, -0.0528683000000000, 0.0114756000000000 ] - [ 0.0011961500000000, -0.0520158900000000, 0.0108506700000000 ] - [ 0.0011181300000000, -0.0520004800000000, 0.0103341900000000 ] - [ 0.0011041700000000, 0.0521372100000000, 0.0108064100000000 ] - [ 0.0010831200000000, 0.0511736900000000, 0.0101768100000000 ] - [ 0.0011593900000000, 0.0520284900000000, 0.0108066500000000 ] - [ 0.0012374400000000, 0.0520445300000000, 0.0113198600000000 ] - [ -0.0011848200000000, 0.0522779800000000, -0.0105476100000000 ] - [ -0.0011788000000000, 0.0518936900000000, -0.0108878500000000 ] - [ -0.0011287400000000, 0.0538269100000000, -0.0081761800000000 ] - [ -0.0012446700000000, 0.0522454300000000, -0.0105251900000000 ] - [ 0.0041574300000000, 0.0009945000000000, 0.0154339200000000 ] - [ 0.0041720200000000, 0.0001527800000000, 0.0154330100000000 ] - [ 0.0041664000000000, 0.0000473000000000, 0.0154313300000000 ] - [ 0.0041647000000000, 0.0002242500000000, 0.0154306500000000 ] - [ 0.0054650400000000, 0.0000311800000000, -0.0166631000000000 ] - [ 0.0023731800000000, 0.0025379800000000, -0.0173166800000000 ] - [ 0.0045177600000000, 0.0000317300000000, -0.0155145000000000 ] - [ 0.0075790300000000, 0.0025152900000000, -0.0148712700000000 ] - [ -0.0015798300000000, 0.0025305000000000, -0.0166452700000000 ] - [ -0.0046130500000000, 0.0000043600000000, -0.0160020800000000 ] - [ -0.0067229400000000, 0.0025075700000000, -0.0142292900000000 ] - [ -0.0037193900000000, 0.0000052200000000, -0.0148621600000000 ] - [ -0.0049893300000000, -0.0007815400000000, 0.0160835900000000 ] - [ -0.0049908700000000, -0.0001949800000000, 0.0160852400000000 ] - [ -0.0049905000000000, 0.0004453400000000, 0.0160870600000000 ] - [ -0.0049908400000000, 0.0001676200000000, 0.0160873700000000 ] - [ 0.0484652100000000, -0.0676489400000000, 0.0208805300000000 ] - [ 0.0523535000000000, -0.0635326300000000, 0.0247519700000000 ] - [ 0.0480562000000000, -0.0677510800000000, 0.0212546200000000 ] - [ 0.0486412500000000, -0.0686188200000000, 0.0215732100000000 ] - [ -0.0481919700000000, -0.0670185000000000, -0.0208696700000000 ] - [ -0.0482159000000000, -0.0673844600000000, -0.0213134000000000 ] - [ -0.0483235200000000, -0.0680306900000000, -0.0212580200000000 ] - [ -0.0482167500000000, -0.0679384700000000, -0.0212743200000000 ] - [ -0.0042911700000000, -0.0003463100000000, -0.0631824000000000 ] - [ -0.0025556500000000, -0.0003371800000000, -0.0632037300000000 ] - [ -0.0025653700000000, -0.0003458400000000, -0.0629339400000000 ] - [ -0.0042913300000000, -0.0003368900000000, -0.0629126400000000 ] - [ 0.0034190800000000, -0.0001214900000000, 0.0630461900000000 ] - [ 0.0034241000000000, 0.0003226800000000, 0.0630603600000000 ] - [ 0.0034241200000000, -0.0006014700000000, 0.0630571800000000 ] - [ 0.0034264000000000, -0.0002003700000000, 0.0630584300000000 ] - [ 0.0049307100000000, -0.0014066200000000, -0.0380692400000000 ] - [ 0.0049935900000000, -0.0000443100000000, -0.0382257600000000 ] - [ 0.0050731700000000, -0.0015513600000000, -0.0384760600000000 ] - [ 0.0050101100000000, -0.0000440000000000, -0.0383507000000000 ] - [ -0.0050001900000000, 0.0001500500000000, 0.0382898100000000 ] - [ -0.0049968700000000, -0.0003168900000000, 0.0382777000000000 ] - [ -0.0050023000000000, -0.0002187300000000, 0.0382878900000000 ] - [ -0.0050009200000000, -0.0005768900000000, 0.0382872900000000 ] - [ -0.0446289400000000, 0.0708877500000000, 0.0192363000000000 ] - [ -0.0485537000000000, 0.0668537400000000, 0.0231503300000000 ] - [ -0.0483983000000000, 0.0658694300000000, 0.0224360500000000 ] - [ -0.0489414000000000, 0.0667480600000000, 0.0227380800000000 ] - [ 0.0487449800000000, 0.0665692100000000, -0.0227588500000000 ] - [ 0.0487682900000000, 0.0664323700000000, -0.0226716200000000 ] - [ 0.0485405100000000, 0.0670708500000000, -0.0228842200000000 ] - [ 0.0489175600000000, 0.0676571800000000, -0.0234307200000000 ] - [ 0.0490703100000000, -0.0665943200000000, -0.0227476100000000 ] - [ 0.0486864600000000, -0.0660018900000000, -0.0221982400000000 ] - [ 0.0488610100000000, -0.0670975700000000, -0.0228774800000000 ] - [ 0.0488399100000000, -0.0672345300000000, -0.0229628700000000 ] - [ -0.0528930000000000, -0.0628301300000000, 0.0263029400000000 ] - [ -0.0490527300000000, -0.0668121900000000, 0.0224871600000000 ] - [ -0.0492155600000000, -0.0677988200000000, 0.0232048000000000 ] - [ -0.0486650100000000, -0.0669172100000000, 0.0228987300000000 ] - [ 0.0479492500000000, 0.0676699100000000, 0.0215198200000000 ] - [ 0.0439746000000000, 0.0718394400000000, 0.0175485600000000 ] - [ 0.0483579800000000, 0.0675675700000000, 0.0211449800000000 ] - [ 0.0477809400000000, 0.0667023600000000, 0.0208308000000000 ] - [ -0.0480921800000000, 0.0672895200000000, -0.0211391700000000 ] - [ -0.0481974100000000, 0.0673815700000000, -0.0211246000000000 ] - [ -0.0482233300000000, 0.0682984200000000, -0.0215257900000000 ] - [ -0.0481978100000000, 0.0679354900000000, -0.0210846300000000 ] - [ 0.0008124400000000, -0.0012762400000000, -0.0242318500000000 ] - [ 0.0008114100000000, -0.0012196800000000, -0.0242312300000000 ] - [ 0.0008129400000000, 0.0006416700000000, -0.0242301800000000 ] - [ 0.0008105900000000, 0.0006086200000000, -0.0242301600000000 ] - [ -0.0003106300000000, 0.0003228800000000, 0.0235622600000000 ] - [ -0.0012672700000000, 0.0003258300000000, 0.0235349200000000 ] - [ -0.0013121400000000, 0.0003210000000000, 0.0248943300000000 ] - [ -0.0003567800000000, 0.0003240700000000, 0.0249218700000000 ] - [ -0.0033262500000000, -0.0214943500000000, -0.0344112500000000 ] - [ -0.0033293500000000, -0.0002972300000000, -0.0346081900000000 ] - [ -0.0033292100000000, 0.0029475800000000, -0.0346051100000000 ] - [ -0.0033294900000000, 0.0002590700000000, -0.0346085700000000 ] - [ 0.0034645600000000, -0.0000268900000000, 0.0349406400000000 ] - [ 0.0024898100000000, 0.0003093200000000, 0.0360854400000000 ] - [ 0.0031942300000000, -0.0000259000000000, 0.0342788300000000 ] - [ 0.0041641400000000, 0.0003051500000000, 0.0331401600000000 ] - [ 0.0057179000000000, -0.0028829500000000, -0.0096661900000000 ] - [ 0.0057670200000000, -0.0030182000000000, -0.0096667600000000 ] - [ 0.0057428400000000, 0.0007203000000000, -0.0096684300000000 ] - [ 0.0057421900000000, 0.0007208700000000, -0.0096685300000000 ] - [ -0.0047120700000000, 0.0003578400000000, 0.0114380000000000 ] - [ -0.0059373300000000, -0.0000023200000000, 0.0099894600000000 ] - [ -0.0067659400000000, 0.0003528800000000, 0.0079118200000000 ] - [ -0.0055477600000000, -0.0000010500000000, 0.0093511700000000 ]- atom: 89 displacement: [ -0.0016342204224200, 0.0000000000000000, 0.0098655625085925 ] forces: - [ -0.0004507500000000, -0.0543162000000000, -0.0072137200000000 ] - [ -0.0013939600000000, -0.0520573800000000, -0.0103976400000000 ] - [ -0.0011919500000000, -0.0515301700000000, -0.0113577400000000 ] - [ -0.0011913300000000, -0.0520563600000000, -0.0108048000000000 ] - [ 0.0014737700000000, -0.0517397100000000, 0.0107782900000000 ] - [ 0.0008942500000000, -0.0517975400000000, 0.0117487100000000 ] - [ 0.0012193200000000, -0.0520611300000000, 0.0107963200000000 ] - [ 0.0011203700000000, -0.0513401000000000, 0.0109806900000000 ] - [ 0.0014737700000000, 0.0517397100000000, 0.0107782900000000 ] - [ 0.0008942500000000, 0.0517975400000000, 0.0117487100000000 ] - [ 0.0012193200000000, 0.0520611300000000, 0.0107963200000000 ] - [ 0.0011203700000000, 0.0513401000000000, 0.0109806900000000 ] - [ -0.0011919500000000, 0.0515301700000000, -0.0113577400000000 ] - [ -0.0011913300000000, 0.0520563600000000, -0.0108048000000000 ] - [ -0.0004507500000000, 0.0543162000000000, -0.0072137200000000 ] - [ -0.0013939600000000, 0.0520573800000000, -0.0103976400000000 ] - [ 0.0068949100000000, 0.0000000000000000, 0.0178484300000000 ] - [ 0.0009639100000000, 0.0000000000000000, 0.0185026100000000 ] - [ 0.0042059600000000, 0.0000000000000000, 0.0152569000000000 ] - [ 0.0042354200000000, 0.0000000000000000, 0.0154622900000000 ] - [ 0.0048069800000000, -0.0000652900000000, -0.0160607800000000 ] - [ 0.0042509500000000, -0.0012447000000000, -0.0185372800000000 ] - [ 0.0048069800000000, 0.0000652900000000, -0.0160607800000000 ] - [ 0.0042509500000000, 0.0012447000000000, -0.0185372800000000 ] - [ -0.0033119800000000, -0.0018813900000000, -0.0182000900000000 ] - [ -0.0041478700000000, -0.0000306200000000, -0.0154220300000000 ] - [ -0.0033119800000000, 0.0018813900000000, -0.0182000900000000 ] - [ -0.0041478700000000, 0.0000306200000000, -0.0154220300000000 ] - [ -0.0041679700000000, 0.0000000000000000, 0.0204920400000000 ] - [ -0.0051094200000000, 0.0000000000000000, 0.0171843400000000 ] - [ -0.0050511700000000, 0.0000000000000000, 0.0160921000000000 ] - [ -0.0050321100000000, 0.0000000000000000, 0.0159852500000000 ] - [ 0.0484543800000000, -0.0676740400000000, 0.0209290400000000 ] - [ 0.0515171200000000, -0.0652903500000000, 0.0257537500000000 ] - [ 0.0482579100000000, -0.0677266000000000, 0.0211482200000000 ] - [ 0.0483549800000000, -0.0669621200000000, 0.0218584300000000 ] - [ -0.0484075100000000, -0.0681883700000000, -0.0229829600000000 ] - [ -0.0483052100000000, -0.0676654700000000, -0.0213983100000000 ] - [ -0.0481227100000000, -0.0674542600000000, -0.0213639200000000 ] - [ -0.0482088000000000, -0.0676605400000000, -0.0212244400000000 ] - [ -0.0031996400000000, 0.0001208200000000, -0.0622984000000000 ] - [ -0.0035492900000000, -0.0000800900000000, -0.0624004800000000 ] - [ -0.0031996400000000, -0.0001208200000000, -0.0622984000000000 ] - [ -0.0035492900000000, 0.0000800900000000, -0.0624004800000000 ] - [ 0.0086608000000000, 0.0000000000000000, 0.0681865100000000 ] - [ 0.0041812600000000, 0.0000000000000000, 0.0622948900000000 ] - [ 0.0035488800000000, 0.0000000000000000, 0.0632971900000000 ] - [ 0.0033005400000000, 0.0000000000000000, 0.0630803600000000 ] - [ 0.0047237200000000, -0.0002908200000000, -0.0365154600000000 ] - [ 0.0050295700000000, -0.0000473400000000, -0.0382285800000000 ] - [ 0.0047237200000000, 0.0002908200000000, -0.0365154600000000 ] - [ 0.0050295700000000, 0.0000473400000000, -0.0382285800000000 ] - [ -0.0054364100000000, 0.0000000000000000, 0.0379700900000000 ] - [ -0.0114726200000000, 0.0000000000000000, 0.0446347600000000 ] - [ -0.0049210000000000, 0.0000000000000000, 0.0383801400000000 ] - [ -0.0051097700000000, 0.0000000000000000, 0.0385518900000000 ] - [ -0.0542607900000000, 0.0632301000000000, 0.0291378200000000 ] - [ -0.0488550600000000, 0.0667054200000000, 0.0226402700000000 ] - [ -0.0491110200000000, 0.0660173200000000, 0.0234834100000000 ] - [ -0.0488036700000000, 0.0669029900000000, 0.0228045200000000 ] - [ 0.0487890400000000, 0.0667990300000000, -0.0228675700000000 ] - [ 0.0487453300000000, 0.0666360700000000, -0.0229654000000000 ] - [ 0.0482020800000000, 0.0667928800000000, -0.0235057100000000 ] - [ 0.0495291200000000, 0.0674953300000000, -0.0244008300000000 ] - [ 0.0482020800000000, -0.0667928800000000, -0.0235057100000000 ] - [ 0.0495291200000000, -0.0674953300000000, -0.0244008300000000 ] - [ 0.0487890400000000, -0.0667990300000000, -0.0228675700000000 ] - [ 0.0487453300000000, -0.0666360700000000, -0.0229654000000000 ] - [ -0.0542607900000000, -0.0632301000000000, 0.0291378200000000 ] - [ -0.0488550600000000, -0.0667054200000000, 0.0226402700000000 ] - [ -0.0491110200000000, -0.0660173200000000, 0.0234834100000000 ] - [ -0.0488036700000000, -0.0669029900000000, 0.0228045200000000 ] - [ 0.0484543800000000, 0.0676740400000000, 0.0209290400000000 ] - [ 0.0515171200000000, 0.0652903500000000, 0.0257537500000000 ] - [ 0.0482579100000000, 0.0677266000000000, 0.0211482200000000 ] - [ 0.0483549800000000, 0.0669621200000000, 0.0218584300000000 ] - [ -0.0481227100000000, 0.0674542600000000, -0.0213639200000000 ] - [ -0.0482088000000000, 0.0676605400000000, -0.0212244400000000 ] - [ -0.0484075100000000, 0.0681883700000000, -0.0229829600000000 ] - [ -0.0483052100000000, 0.0676654700000000, -0.0213983100000000 ] - [ 0.0005048400000000, 0.0000000000000000, -0.0226949700000000 ] - [ 0.0010750200000000, 0.0000000000000000, -0.0231643400000000 ] - [ 0.0005651000000000, 0.0000000000000000, -0.0239960200000000 ] - [ 0.0010281700000000, 0.0000000000000000, -0.0240908300000000 ] - [ -0.0011918100000000, -0.0000352200000000, 0.0251045400000000 ] - [ -0.0004853600000000, -0.0000029900000000, 0.0249016600000000 ] - [ -0.0011918100000000, 0.0000352200000000, 0.0251045400000000 ] - [ -0.0004853600000000, 0.0000029900000000, 0.0249016600000000 ] - [ 0.0051586200000000, 0.0000000000000000, -0.0724847200000000 ] - [ -0.0035574000000000, 0.0000000000000000, -0.0350418200000000 ] - [ -0.0032199300000000, 0.0000000000000000, -0.0358202100000000 ] - [ -0.0033435400000000, 0.0000000000000000, -0.0345858300000000 ] - [ 0.0033711300000000, 0.0003054800000000, 0.0344652600000000 ] - [ 0.0031478300000000, 0.0015988100000000, 0.0348394200000000 ] - [ 0.0033711300000000, -0.0003054800000000, 0.0344652600000000 ] - [ 0.0031478300000000, -0.0015988100000000, 0.0348394200000000 ] - [ 0.0044368600000000, 0.0000000000000000, -0.0133862000000000 ] - [ 0.0032835600000000, 0.0000000000000000, -0.0132612600000000 ] - [ 0.0054926500000000, 0.0000000000000000, -0.0098676600000000 ] - [ 0.0059815000000000, 0.0000000000000000, -0.0098561200000000 ] - [ -0.0054280000000000, 0.0013925400000000, 0.0096909100000000 ] - [ -0.0058194500000000, 0.0003217100000000, 0.0095999900000000 ] - [ -0.0054280000000000, -0.0013925400000000, 0.0096909100000000 ] - [ -0.0058194500000000, -0.0003217100000000, 0.0095999900000000 ]- atom: 89 displacement: [ 0.0016342204224200, 0.0000000000000000, -0.0098655625085925 ] forces: - [ -0.0019071400000000, -0.0496854800000000, -0.0144853500000000 ] - [ -0.0009621800000000, -0.0519879000000000, -0.0112601000000000 ] - [ -0.0011632600000000, -0.0525127400000000, -0.0102973300000000 ] - [ -0.0011641700000000, -0.0519889800000000, -0.0108527100000000 ] - [ 0.0008824700000000, -0.0523047000000000, 0.0108802900000000 ] - [ 0.0014576600000000, -0.0522541500000000, 0.0099157700000000 ] - [ 0.0011360200000000, -0.0519842300000000, 0.0108600900000000 ] - [ 0.0012347500000000, -0.0527079200000000, 0.0106776900000000 ] - [ 0.0008824700000000, 0.0523047000000000, 0.0108802900000000 ] - [ 0.0014576600000000, 0.0522541500000000, 0.0099157700000000 ] - [ 0.0011360200000000, 0.0519842300000000, 0.0108600900000000 ] - [ 0.0012347500000000, 0.0527079200000000, 0.0106776900000000 ] - [ -0.0011632600000000, 0.0525127400000000, -0.0102973300000000 ] - [ -0.0011641700000000, 0.0519889800000000, -0.0108527100000000 ] - [ -0.0019071400000000, 0.0496854800000000, -0.0144853500000000 ] - [ -0.0009621800000000, 0.0519879000000000, -0.0112601000000000 ] - [ 0.0014570000000000, -0.0000000000000000, 0.0130456800000000 ] - [ 0.0073416900000000, -0.0000000000000000, 0.0124039100000000 ] - [ 0.0041255300000000, -0.0000000000000000, 0.0156040800000000 ] - [ 0.0040955200000000, -0.0000000000000000, 0.0153975200000000 ] - [ 0.0051737600000000, 0.0000649800000000, -0.0161143000000000 ] - [ 0.0057406700000000, 0.0012345900000000, -0.0136342000000000 ] - [ 0.0051737600000000, -0.0000649800000000, -0.0161143000000000 ] - [ 0.0057406700000000, -0.0012345900000000, -0.0136342000000000 ] - [ -0.0050270500000000, 0.0018704700000000, -0.0126533600000000 ] - [ -0.0041837700000000, 0.0000299500000000, -0.0154398100000000 ] - [ -0.0050270500000000, -0.0018704700000000, -0.0126533600000000 ] - [ -0.0041837700000000, -0.0000299500000000, -0.0154398100000000 ] - [ -0.0057908700000000, -0.0000000000000000, 0.0117457800000000 ] - [ -0.0048714900000000, -0.0000000000000000, 0.0150017800000000 ] - [ -0.0049289600000000, -0.0000000000000000, 0.0160789100000000 ] - [ -0.0049504400000000, -0.0000000000000000, 0.0161890800000000 ] - [ 0.0479605600000000, -0.0676456400000000, 0.0214693800000000 ] - [ 0.0448386300000000, -0.0700954400000000, 0.0165742700000000 ] - [ 0.0481575000000000, -0.0675934000000000, 0.0212511100000000 ] - [ 0.0480608500000000, -0.0683537700000000, 0.0205408400000000 ] - [ -0.0480131600000000, -0.0671422600000000, -0.0194290900000000 ] - [ -0.0481114700000000, -0.0676547900000000, -0.0210024500000000 ] - [ -0.0482936000000000, -0.0678652900000000, -0.0210347200000000 ] - [ -0.0482062400000000, -0.0676597000000000, -0.0211753900000000 ] - [ -0.0036521900000000, -0.0001224800000000, -0.0638183500000000 ] - [ -0.0033018800000000, 0.0000782400000000, -0.0637138400000000 ] - [ -0.0036521900000000, 0.0001224800000000, -0.0638183500000000 ] - [ -0.0033018800000000, -0.0000782400000000, -0.0637138400000000 ] - [ -0.0016588200000000, -0.0000000000000000, 0.0580329000000000 ] - [ 0.0026782800000000, -0.0000000000000000, 0.0638128700000000 ] - [ 0.0033035900000000, -0.0000000000000000, 0.0628213800000000 ] - [ 0.0035514100000000, -0.0000000000000000, 0.0630362600000000 ] - [ 0.0052798600000000, 0.0003079900000000, -0.0400490400000000 ] - [ 0.0049747100000000, 0.0000467800000000, -0.0383474500000000 ] - [ 0.0052798600000000, -0.0003079900000000, -0.0400490400000000 ] - [ 0.0049747100000000, -0.0000467800000000, -0.0383474500000000 ] - [ -0.0045723100000000, -0.0000000000000000, 0.0385996500000000 ] - [ 0.0012014700000000, -0.0000000000000000, 0.0321860600000000 ] - [ -0.0050818700000000, -0.0000000000000000, 0.0381938400000000 ] - [ -0.0048949600000000, -0.0000000000000000, 0.0380269600000000 ] - [ -0.0431927200000000, 0.0705962500000000, 0.0163278700000000 ] - [ -0.0487517500000000, 0.0669610800000000, 0.0229949400000000 ] - [ -0.0484964500000000, 0.0676460800000000, 0.0221534900000000 ] - [ -0.0488033800000000, 0.0667636200000000, 0.0228322500000000 ] - [ 0.0488186400000000, 0.0668687700000000, -0.0227694300000000 ] - [ 0.0488626200000000, 0.0670304700000000, -0.0226708000000000 ] - [ 0.0494040100000000, 0.0668726900000000, -0.0221337200000000 ] - [ 0.0480822700000000, 0.0661728300000000, -0.0212361900000000 ] - [ 0.0494040100000000, -0.0668726900000000, -0.0221337200000000 ] - [ 0.0480822700000000, -0.0661728300000000, -0.0212361900000000 ] - [ 0.0488186400000000, -0.0668687700000000, -0.0227694300000000 ] - [ 0.0488626200000000, -0.0670304700000000, -0.0226708000000000 ] - [ -0.0431927200000000, -0.0705962500000000, 0.0163278700000000 ] - [ -0.0487517500000000, -0.0669610800000000, 0.0229949400000000 ] - [ -0.0484964500000000, -0.0676460800000000, 0.0221534900000000 ] - [ -0.0488033800000000, -0.0667636200000000, 0.0228322500000000 ] - [ 0.0479605600000000, 0.0676456400000000, 0.0214693800000000 ] - [ 0.0448386300000000, 0.0700954400000000, 0.0165742700000000 ] - [ 0.0481575000000000, 0.0675934000000000, 0.0212511100000000 ] - [ 0.0480608500000000, 0.0683537700000000, 0.0205408400000000 ] - [ -0.0482936000000000, 0.0678652900000000, -0.0210347200000000 ] - [ -0.0482062400000000, 0.0676597000000000, -0.0211753900000000 ] - [ -0.0480131600000000, 0.0671422600000000, -0.0194290900000000 ] - [ -0.0481114700000000, 0.0676547900000000, -0.0210024500000000 ] - [ 0.0011147200000000, -0.0000000000000000, -0.0257507500000000 ] - [ 0.0005537000000000, -0.0000000000000000, -0.0252877100000000 ] - [ 0.0010587600000000, -0.0000000000000000, -0.0244622700000000 ] - [ 0.0005961000000000, -0.0000000000000000, -0.0243673600000000 ] - [ -0.0004321700000000, 0.0000389900000000, 0.0233570600000000 ] - [ -0.0011363000000000, 0.0000050500000000, 0.0235584600000000 ] - [ -0.0004321700000000, -0.0000389900000000, 0.0233570600000000 ] - [ -0.0011363000000000, -0.0000050500000000, 0.0235584600000000 ] - [ -0.0119011200000000, -0.0000000000000000, 0.0033380200000000 ] - [ -0.0031017000000000, -0.0000000000000000, -0.0341767100000000 ] - [ -0.0034388500000000, -0.0000000000000000, -0.0333946800000000 ] - [ -0.0033157500000000, -0.0000000000000000, -0.0346307200000000 ] - [ 0.0032877900000000, -0.0003031200000000, 0.0347521300000000 ] - [ 0.0035106400000000, -0.0015803700000000, 0.0343762200000000 ] - [ 0.0032877900000000, 0.0003031200000000, 0.0347521300000000 ] - [ 0.0035106400000000, 0.0015803700000000, 0.0343762200000000 ] - [ 0.0070013600000000, -0.0000000000000000, -0.0059549400000000 ] - [ 0.0082475800000000, -0.0000000000000000, -0.0061087300000000 ] - [ 0.0059908500000000, -0.0000000000000000, -0.0094698700000000 ] - [ 0.0055050400000000, -0.0000000000000000, -0.0094822200000000 ] - [ -0.0060554500000000, -0.0013798300000000, 0.0096437200000000 ] - [ -0.0056668400000000, -0.0003193700000000, 0.0097376700000000 ] - [ -0.0060554500000000, 0.0013798300000000, 0.0096437200000000 ] - [ -0.0056668400000000, 0.0003193700000000, 0.0097376700000000 ]- atom: 97 displacement: [ 0.0099999999940278, 0.0000000000000000, -0.0000003456071207 ] forces: - [ 0.0001695300000000, -0.0521869800000000, -0.0102765500000000 ] - [ 0.0003598200000000, -0.0519578900000000, -0.0114146600000000 ] - [ -0.0012244800000000, -0.0518621900000000, -0.0109395600000000 ] - [ -0.0012041800000000, -0.0521643000000000, -0.0107610200000000 ] - [ 0.0007236000000000, -0.0521907800000000, 0.0110341400000000 ] - [ 0.0013654600000000, -0.0522860100000000, 0.0111159800000000 ] - [ 0.0010820200000000, -0.0521120600000000, 0.0105912100000000 ] - [ 0.0011981100000000, -0.0519023300000000, 0.0110742900000000 ] - [ 0.0007236000000000, 0.0521907800000000, 0.0110341400000000 ] - [ 0.0013654600000000, 0.0522860100000000, 0.0111159800000000 ] - [ 0.0010820200000000, 0.0521120600000000, 0.0105912100000000 ] - [ 0.0011981100000000, 0.0519023300000000, 0.0110742900000000 ] - [ -0.0012244800000000, 0.0518621900000000, -0.0109395600000000 ] - [ -0.0012041800000000, 0.0521643000000000, -0.0107610200000000 ] - [ 0.0001695300000000, 0.0521869800000000, -0.0102765500000000 ] - [ 0.0003598200000000, 0.0519578900000000, -0.0114146600000000 ] - [ -0.0027092200000000, 0.0000000000000000, 0.0152835400000000 ] - [ 0.0051435400000000, 0.0000000000000000, 0.0157224100000000 ] - [ 0.0039566100000000, 0.0000000000000000, 0.0152332900000000 ] - [ 0.0044288900000000, 0.0000000000000000, 0.0156336000000000 ] - [ 0.0042202500000000, 0.0023818400000000, -0.0143795400000000 ] - [ 0.0055468000000000, -0.0003276300000000, -0.0164421100000000 ] - [ 0.0042202500000000, -0.0023818400000000, -0.0143795400000000 ] - [ 0.0055468000000000, 0.0003276300000000, -0.0164421100000000 ] - [ -0.0049277200000000, -0.0023835900000000, -0.0171073400000000 ] - [ -0.0035113800000000, 0.0002451800000000, -0.0150551300000000 ] - [ -0.0049277200000000, 0.0023835900000000, -0.0171073400000000 ] - [ -0.0035113800000000, -0.0002451800000000, -0.0150551300000000 ] - [ -0.0030495100000000, 0.0000000000000000, 0.0150239900000000 ] - [ -0.0029606700000000, 0.0000000000000000, 0.0172356600000000 ] - [ -0.0049670500000000, 0.0000000000000000, 0.0162349900000000 ] - [ -0.0049784900000000, 0.0000000000000000, 0.0158644700000000 ] - [ 0.0517098000000000, -0.0693511200000000, 0.0179345900000000 ] - [ 0.0471967000000000, -0.0681092800000000, 0.0209055800000000 ] - [ 0.0484583200000000, -0.0685285600000000, 0.0210308500000000 ] - [ 0.0478827600000000, -0.0672862900000000, 0.0212525100000000 ] - [ -0.0485637500000000, -0.0675889600000000, -0.0208929300000000 ] - [ -0.0486729900000000, -0.0679147000000000, -0.0216069700000000 ] - [ -0.0481096600000000, -0.0676043500000000, -0.0212248600000000 ] - [ -0.0482968800000000, -0.0676888100000000, -0.0211114400000000 ] - [ -0.0012030000000000, 0.0000351300000000, -0.0631049100000000 ] - [ -0.0040475200000000, 0.0000308100000000, -0.0630075400000000 ] - [ -0.0012030000000000, -0.0000351300000000, -0.0631049100000000 ] - [ -0.0040475200000000, -0.0000308100000000, -0.0630075400000000 ] - [ 0.0119617600000000, 0.0000000000000000, 0.0550649900000000 ] - [ 0.0020068700000000, 0.0000000000000000, 0.0624274200000000 ] - [ 0.0037378600000000, 0.0000000000000000, 0.0630119800000000 ] - [ 0.0030898600000000, 0.0000000000000000, 0.0629829600000000 ] - [ 0.0046432400000000, 0.0006322500000000, -0.0377761800000000 ] - [ 0.0044989600000000, -0.0006407800000000, -0.0388075400000000 ] - [ 0.0046432400000000, -0.0006322500000000, -0.0377761800000000 ] - [ 0.0044989600000000, 0.0006407800000000, -0.0388075400000000 ] - [ 0.0028959200000000, 0.0000000000000000, 0.0461959200000000 ] - [ -0.0061061900000000, 0.0000000000000000, 0.0387241100000000 ] - [ -0.0047731400000000, 0.0000000000000000, 0.0383638500000000 ] - [ -0.0051829700000000, 0.0000000000000000, 0.0383547400000000 ] - [ -0.0454727200000000, 0.0652924000000000, 0.0257113200000000 ] - [ -0.0497387400000000, 0.0664307400000000, 0.0232354300000000 ] - [ -0.0485369500000000, 0.0659759300000000, 0.0229455800000000 ] - [ -0.0491059700000000, 0.0672298700000000, 0.0227354600000000 ] - [ 0.0490672600000000, 0.0669197000000000, -0.0227740800000000 ] - [ 0.0485593000000000, 0.0667293300000000, -0.0229213100000000 ] - [ 0.0505597500000000, 0.0674735000000000, -0.0230017100000000 ] - [ 0.0482944300000000, 0.0668224200000000, -0.0231072100000000 ] - [ 0.0505597500000000, -0.0674735000000000, -0.0230017100000000 ] - [ 0.0482944300000000, -0.0668224200000000, -0.0231072100000000 ] - [ 0.0490672600000000, -0.0669197000000000, -0.0227740800000000 ] - [ 0.0485593000000000, -0.0667293300000000, -0.0229213100000000 ] - [ -0.0454727200000000, -0.0652924000000000, 0.0257113200000000 ] - [ -0.0497387400000000, -0.0664307400000000, 0.0232354300000000 ] - [ -0.0485369500000000, -0.0659759300000000, 0.0229455800000000 ] - [ -0.0491059700000000, -0.0672298700000000, 0.0227354600000000 ] - [ 0.0517098000000000, 0.0693511200000000, 0.0179345900000000 ] - [ 0.0471967000000000, 0.0681092800000000, 0.0209055800000000 ] - [ 0.0484583200000000, 0.0685285600000000, 0.0210308500000000 ] - [ 0.0478827600000000, 0.0672862900000000, 0.0212525100000000 ] - [ -0.0481096600000000, 0.0676043500000000, -0.0212248600000000 ] - [ -0.0482968800000000, 0.0676888100000000, -0.0211114400000000 ] - [ -0.0485637500000000, 0.0675889600000000, -0.0208929300000000 ] - [ -0.0486729900000000, 0.0679147000000000, -0.0216069700000000 ] - [ -0.0016441400000000, 0.0000000000000000, -0.0243235200000000 ] - [ 0.0017232200000000, 0.0000000000000000, -0.0240620100000000 ] - [ 0.0002850000000000, 0.0000000000000000, -0.0242457200000000 ] - [ 0.0012105800000000, 0.0000000000000000, -0.0242101300000000 ] - [ -0.0021323100000000, 0.0000149600000000, 0.0242134400000000 ] - [ -0.0000068000000000, 0.0000954600000000, 0.0243357500000000 ] - [ -0.0021323100000000, -0.0000149600000000, 0.0242134400000000 ] - [ -0.0000068000000000, -0.0000954600000000, 0.0243357500000000 ] - [ 0.0079254100000000, 0.0000000000000000, -0.0340401200000000 ] - [ 0.0083360700000000, 0.0000000000000000, -0.0352088000000000 ] - [ -0.0033088200000000, 0.0000000000000000, -0.0348573700000000 ] - [ -0.0033160100000000, 0.0000000000000000, -0.0343644600000000 ] - [ 0.0030152300000000, 0.0010285600000000, 0.0348751000000000 ] - [ 0.0036058400000000, -0.0001944400000000, 0.0345785200000000 ] - [ 0.0030152300000000, -0.0010285600000000, 0.0348751000000000 ] - [ 0.0036058400000000, 0.0001944400000000, 0.0345785200000000 ] - [ -0.0440194800000000, 0.0000000000000000, -0.0088783700000000 ] - [ 0.0069956500000000, 0.0000000000000000, -0.0096259300000000 ] - [ 0.0050904600000000, 0.0000000000000000, -0.0096575000000000 ] - [ 0.0062023600000000, 0.0000000000000000, -0.0096528400000000 ] - [ -0.0062100100000000, -0.0009677400000000, 0.0091814400000000 ] - [ -0.0051793100000000, 0.0001207100000000, 0.0098458500000000 ] - [ -0.0062100100000000, 0.0009677400000000, 0.0091814400000000 ] - [ -0.0051793100000000, -0.0001207100000000, 0.0098458500000000 ]- atom: 97 displacement: [ -0.0099999999940278, 0.0000000000000000, 0.0000003456071207 ] forces: - [ -0.0025118000000000, -0.0518435600000000, -0.0113914200000000 ] - [ -0.0027299900000000, -0.0520719700000000, -0.0102529100000000 ] - [ -0.0011358800000000, -0.0521814900000000, -0.0107248500000000 ] - [ -0.0011467700000000, -0.0518794300000000, -0.0109036500000000 ] - [ 0.0016373700000000, -0.0518528300000000, 0.0106214300000000 ] - [ 0.0009885400000000, -0.0517611200000000, 0.0105413100000000 ] - [ 0.0012743400000000, -0.0519298000000000, 0.0110670100000000 ] - [ 0.0011570100000000, -0.0521398400000000, 0.0105841200000000 ] - [ 0.0016373700000000, 0.0518528300000000, 0.0106214300000000 ] - [ 0.0009885400000000, 0.0517611200000000, 0.0105413100000000 ] - [ 0.0012743400000000, 0.0519298000000000, 0.0110670100000000 ] - [ 0.0011570100000000, 0.0521398400000000, 0.0105841200000000 ] - [ -0.0011358800000000, 0.0521814900000000, -0.0107248500000000 ] - [ -0.0011467700000000, 0.0518794300000000, -0.0109036500000000 ] - [ -0.0025118000000000, 0.0518435600000000, -0.0113914200000000 ] - [ -0.0027299900000000, 0.0520719700000000, -0.0102529100000000 ] - [ 0.0110414500000000, -0.0000000000000000, 0.0155768000000000 ] - [ 0.0031853200000000, -0.0000000000000000, 0.0151393400000000 ] - [ 0.0043738400000000, -0.0000000000000000, 0.0156274000000000 ] - [ 0.0039014100000000, -0.0000000000000000, 0.0152280800000000 ] - [ 0.0057555800000000, -0.0023798600000000, -0.0177882800000000 ] - [ 0.0044311800000000, 0.0003286600000000, -0.0157315900000000 ] - [ 0.0057555800000000, 0.0023798600000000, -0.0177882800000000 ] - [ 0.0044311800000000, -0.0003286600000000, -0.0157315900000000 ] - [ -0.0033976900000000, 0.0023862600000000, -0.0137467500000000 ] - [ -0.0048168200000000, -0.0002443500000000, -0.0158051100000000 ] - [ -0.0033976900000000, -0.0023862600000000, -0.0137467500000000 ] - [ -0.0048168200000000, 0.0002443500000000, -0.0158051100000000 ] - [ -0.0069183700000000, -0.0000000000000000, 0.0171661100000000 ] - [ -0.0070315600000000, -0.0000000000000000, 0.0149539600000000 ] - [ -0.0050127100000000, -0.0000000000000000, 0.0159406400000000 ] - [ -0.0050032500000000, -0.0000000000000000, 0.0163113900000000 ] - [ 0.0447846300000000, -0.0660339100000000, 0.0243560300000000 ] - [ 0.0492191800000000, -0.0672024400000000, 0.0215034500000000 ] - [ 0.0479566000000000, -0.0667965700000000, 0.0213675000000000 ] - [ 0.0485329400000000, -0.0680337800000000, 0.0211479300000000 ] - [ -0.0478550200000000, -0.0677305400000000, -0.0215051200000000 ] - [ -0.0477390000000000, -0.0674018500000000, -0.0207904400000000 ] - [ -0.0483050900000000, -0.0677139800000000, -0.0211741500000000 ] - [ -0.0481174600000000, -0.0676294700000000, -0.0212873500000000 ] - [ -0.0056488800000000, -0.0000304200000000, -0.0630141000000000 ] - [ -0.0028041000000000, -0.0000313400000000, -0.0631088800000000 ] - [ -0.0056488800000000, 0.0000304200000000, -0.0630141000000000 ] - [ -0.0028041000000000, 0.0000313400000000, -0.0631088800000000 ] - [ -0.0052401600000000, -0.0000000000000000, 0.0712749300000000 ] - [ 0.0048430000000000, -0.0000000000000000, 0.0636782600000000 ] - [ 0.0031130200000000, -0.0000000000000000, 0.0631038700000000 ] - [ 0.0037615500000000, -0.0000000000000000, 0.0631326900000000 ] - [ 0.0053623200000000, -0.0006370700000000, -0.0388014600000000 ] - [ 0.0055022100000000, 0.0006358000000000, -0.0377700500000000 ] - [ 0.0053623200000000, 0.0006370700000000, -0.0388014600000000 ] - [ 0.0055022100000000, -0.0006358000000000, -0.0377700500000000 ] - [ -0.0127764200000000, -0.0000000000000000, 0.0305989500000000 ] - [ -0.0038932700000000, -0.0000000000000000, 0.0378448200000000 ] - [ -0.0052301200000000, -0.0000000000000000, 0.0382120500000000 ] - [ -0.0048207500000000, -0.0000000000000000, 0.0382218200000000 ] - [ -0.0522138100000000, 0.0684386500000000, 0.0198185600000000 ] - [ -0.0478688000000000, 0.0672279500000000, 0.0224109700000000 ] - [ -0.0490702300000000, 0.0676963600000000, 0.0226896200000000 ] - [ -0.0485015400000000, 0.0664372700000000, 0.0229020300000000 ] - [ 0.0485389200000000, 0.0667454800000000, -0.0228612600000000 ] - [ 0.0490474100000000, 0.0669357700000000, -0.0227147500000000 ] - [ 0.0470459700000000, 0.0661929700000000, -0.0226404900000000 ] - [ 0.0493122300000000, 0.0668449300000000, -0.0225297200000000 ] - [ 0.0470459700000000, -0.0661929700000000, -0.0226404900000000 ] - [ 0.0493122300000000, -0.0668449300000000, -0.0225297200000000 ] - [ 0.0485389200000000, -0.0667454800000000, -0.0228612600000000 ] - [ 0.0490474100000000, -0.0669357700000000, -0.0227147500000000 ] - [ -0.0522138100000000, -0.0684386500000000, 0.0198185600000000 ] - [ -0.0478688000000000, -0.0672279500000000, 0.0224109700000000 ] - [ -0.0490702300000000, -0.0676963600000000, 0.0226896200000000 ] - [ -0.0485015400000000, -0.0664372700000000, 0.0229020300000000 ] - [ 0.0447846300000000, 0.0660339100000000, 0.0243560300000000 ] - [ 0.0492191800000000, 0.0672024400000000, 0.0215034500000000 ] - [ 0.0479566000000000, 0.0667965700000000, 0.0213675000000000 ] - [ 0.0485329400000000, 0.0680337800000000, 0.0211479300000000 ] - [ -0.0483050900000000, 0.0677139800000000, -0.0211741500000000 ] - [ -0.0481174600000000, 0.0676294700000000, -0.0212873500000000 ] - [ -0.0478550200000000, 0.0677305400000000, -0.0215051200000000 ] - [ -0.0477390000000000, 0.0674018500000000, -0.0207904400000000 ] - [ 0.0032669000000000, -0.0000000000000000, -0.0240932300000000 ] - [ -0.0001015700000000, -0.0000000000000000, -0.0244002000000000 ] - [ 0.0013385900000000, -0.0000000000000000, -0.0242150100000000 ] - [ 0.0004127500000000, -0.0000000000000000, -0.0242495900000000 ] - [ 0.0005084100000000, -0.0000108300000000, 0.0242416500000000 ] - [ -0.0016177000000000, -0.0000952100000000, 0.0241210000000000 ] - [ 0.0005084100000000, 0.0000108300000000, 0.0242416500000000 ] - [ -0.0016177000000000, 0.0000952100000000, 0.0241210000000000 ] - [ -0.0147033600000000, -0.0000000000000000, -0.0351893800000000 ] - [ -0.0148730500000000, -0.0000000000000000, -0.0340218100000000 ] - [ -0.0033489800000000, -0.0000000000000000, -0.0343589300000000 ] - [ -0.0033427500000000, -0.0000000000000000, -0.0348517500000000 ] - [ 0.0036416200000000, -0.0010252900000000, 0.0343427000000000 ] - [ 0.0030521200000000, 0.0001951300000000, 0.0346413700000000 ] - [ 0.0036416200000000, 0.0010252900000000, 0.0343427000000000 ] - [ 0.0030521200000000, -0.0001951300000000, 0.0346413700000000 ] - [ 0.0555120000000000, -0.0000000000000000, -0.0104948800000000 ] - [ 0.0044870500000000, -0.0000000000000000, -0.0097106900000000 ] - [ 0.0063942500000000, -0.0000000000000000, -0.0096750600000000 ] - [ 0.0052821600000000, -0.0000000000000000, -0.0096845500000000 ] - [ -0.0052723900000000, 0.0009709200000000, 0.0101572800000000 ] - [ -0.0063041000000000, -0.0001201000000000, 0.0094953600000000 ] - [ -0.0052723900000000, -0.0009709200000000, 0.0101572800000000 ] - [ -0.0063041000000000, 0.0001201000000000, 0.0094953600000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0025627800000000, -0.0511577500000000, -0.0112255900000000 ] - [ 0.0001673100000000, -0.0511223300000000, -0.0112181400000000 ] - [ -0.0009317600000000, -0.0522480300000000, -0.0108210300000000 ] - [ -0.0014274700000000, -0.0522620500000000, -0.0108196000000000 ] - [ 0.0014136800000000, -0.0523980400000000, 0.0111356700000000 ] - [ 0.0008397000000000, -0.0523074700000000, 0.0110749400000000 ] - [ 0.0010691200000000, -0.0519017200000000, 0.0107438500000000 ] - [ 0.0013314400000000, -0.0519469900000000, 0.0107435000000000 ] - [ 0.0009402900000000, 0.0516468600000000, 0.0105178600000000 ] - [ 0.0015188100000000, 0.0517385100000000, 0.0105811100000000 ] - [ 0.0012853500000000, 0.0521413500000000, 0.0109154800000000 ] - [ 0.0010248400000000, 0.0520964200000000, 0.0109156200000000 ] - [ -0.0014321200000000, 0.0517912100000000, -0.0108447700000000 ] - [ -0.0009195900000000, 0.0517769000000000, -0.0108466100000000 ] - [ 0.0002089700000000, 0.0528655300000000, -0.0104332200000000 ] - [ -0.0025245600000000, 0.0528999400000000, -0.0104414300000000 ] - [ 0.0041642400000000, -0.0004252200000000, 0.0154260900000000 ] - [ 0.0041656800000000, -0.0005849700000000, 0.0154280600000000 ] - [ 0.0041653900000000, 0.0003887100000000, 0.0154309800000000 ] - [ 0.0041652300000000, 0.0002758900000000, 0.0154309100000000 ] - [ 0.0076858100000000, 0.0020834500000000, -0.0173818000000000 ] - [ 0.0046965600000000, 0.0002011100000000, -0.0165791800000000 ] - [ 0.0023201000000000, 0.0020613900000000, -0.0147955500000000 ] - [ 0.0052818700000000, 0.0002003300000000, -0.0155983100000000 ] - [ -0.0068395600000000, 0.0020298500000000, -0.0167326500000000 ] - [ -0.0038685400000000, 0.0001814100000000, -0.0158996800000000 ] - [ -0.0015156700000000, 0.0020084200000000, -0.0141319200000000 ] - [ -0.0044599400000000, 0.0001810500000000, -0.0149643900000000 ] - [ -0.0049822800000000, 0.0006297200000000, 0.0160881500000000 ] - [ -0.0049971200000000, 0.0003311900000000, 0.0160882900000000 ] - [ -0.0049908300000000, 0.0001945300000000, 0.0160879500000000 ] - [ -0.0049902300000000, 0.0002146300000000, 0.0160881500000000 ] - [ 0.0445328800000000, -0.0651222600000000, 0.0240667100000000 ] - [ 0.0475506700000000, -0.0674760400000000, 0.0210689100000000 ] - [ 0.0476181400000000, -0.0682592400000000, 0.0214729400000000 ] - [ 0.0483745700000000, -0.0679188800000000, 0.0213438900000000 ] - [ -0.0483907500000000, -0.0672657500000000, -0.0209584200000000 ] - [ -0.0480937000000000, -0.0669803400000000, -0.0206912000000000 ] - [ -0.0482838900000000, -0.0679864000000000, -0.0213354100000000 ] - [ -0.0481602200000000, -0.0679734300000000, -0.0213684500000000 ] - [ -0.0033477100000000, -0.0011553400000000, -0.0624048300000000 ] - [ -0.0034313800000000, -0.0001604000000000, -0.0631474700000000 ] - [ -0.0035037400000000, -0.0013259100000000, -0.0636831100000000 ] - [ -0.0034201800000000, -0.0001592000000000, -0.0629695400000000 ] - [ 0.0034404900000000, -0.0002431700000000, 0.0630403200000000 ] - [ 0.0034280200000000, 0.0003858000000000, 0.0630603700000000 ] - [ 0.0034263000000000, -0.0005678500000000, 0.0630571300000000 ] - [ 0.0034255900000000, -0.0002544800000000, 0.0630582900000000 ] - [ 0.0057946500000000, -0.0003016900000000, -0.0383878600000000 ] - [ 0.0042096200000000, -0.0003108200000000, -0.0384345900000000 ] - [ 0.0042140300000000, -0.0003018800000000, -0.0381872500000000 ] - [ 0.0057886900000000, -0.0003109500000000, -0.0381408900000000 ] - [ -0.0050161600000000, -0.0004150300000000, 0.0382716700000000 ] - [ -0.0050037400000000, 0.0002077300000000, 0.0382899600000000 ] - [ -0.0050021700000000, -0.0005524500000000, 0.0382872100000000 ] - [ -0.0050015200000000, -0.0002211400000000, 0.0382884800000000 ] - [ -0.0524533800000000, 0.0692563500000000, 0.0200484400000000 ] - [ -0.0494834800000000, 0.0670196500000000, 0.0229368500000000 ] - [ -0.0493865400000000, 0.0662564400000000, 0.0225372600000000 ] - [ -0.0486503400000000, 0.0665695000000000, 0.0226942100000000 ] - [ 0.0487342800000000, 0.0664626400000000, -0.0227739400000000 ] - [ 0.0488136900000000, 0.0666007800000000, -0.0226553200000000 ] - [ 0.0488711100000000, 0.0672754500000000, -0.0229480900000000 ] - [ 0.0487743400000000, 0.0672606400000000, -0.0230634200000000 ] - [ 0.0487351900000000, -0.0663879200000000, -0.0226841400000000 ] - [ 0.0488325700000000, -0.0664055100000000, -0.0225701800000000 ] - [ 0.0488723800000000, -0.0672030100000000, -0.0228621800000000 ] - [ 0.0487933000000000, -0.0670653100000000, -0.0229803300000000 ] - [ -0.0452348300000000, -0.0644242200000000, 0.0255093500000000 ] - [ -0.0481279300000000, -0.0666476200000000, 0.0227005500000000 ] - [ -0.0482121500000000, -0.0674139500000000, 0.0231026800000000 ] - [ -0.0489567000000000, -0.0670952100000000, 0.0229449600000000 ] - [ 0.0519654100000000, 0.0702113100000000, 0.0182517500000000 ] - [ 0.0488685100000000, 0.0678441500000000, 0.0213309400000000 ] - [ 0.0487882400000000, 0.0670644800000000, 0.0209298200000000 ] - [ 0.0480406300000000, 0.0673990000000000, 0.0210583900000000 ] - [ -0.0481303900000000, 0.0673321500000000, -0.0210639700000000 ] - [ -0.0482551300000000, 0.0673455600000000, -0.0210311400000000 ] - [ -0.0480285500000000, 0.0680521400000000, -0.0214362500000000 ] - [ -0.0483186500000000, 0.0683332900000000, -0.0217019100000000 ] - [ 0.0008120000000000, -0.0021575600000000, -0.0242219900000000 ] - [ 0.0008107100000000, -0.0005202100000000, -0.0242311500000000 ] - [ 0.0008116700000000, 0.0007529000000000, -0.0242307400000000 ] - [ 0.0008118600000000, 0.0003178800000000, -0.0242294900000000 ] - [ -0.0008263300000000, 0.0001884000000000, 0.0235020600000000 ] - [ -0.0008310100000000, 0.0001730000000000, 0.0238361800000000 ] - [ -0.0007970900000000, 0.0001894700000000, 0.0249522600000000 ] - [ -0.0007931800000000, 0.0001717800000000, 0.0246199300000000 ] - [ -0.0033054900000000, -0.0028831100000000, -0.0346061000000000 ] - [ -0.0033533200000000, -0.0030183700000000, -0.0346069000000000 ] - [ -0.0033300000000000, 0.0007204300000000, -0.0346074200000000 ] - [ -0.0033284000000000, 0.0007208700000000, -0.0346074300000000 ] - [ 0.0041470600000000, 0.0003585300000000, 0.0361536600000000 ] - [ 0.0032224100000000, -0.0000021200000000, 0.0349172500000000 ] - [ 0.0025160700000000, 0.0003526100000000, 0.0330731500000000 ] - [ 0.0034359700000000, -0.0000012600000000, 0.0343026200000000 ] - [ 0.0057429300000000, -0.0136254700000000, -0.0095375000000000 ] - [ 0.0057420600000000, -0.0004380500000000, -0.0096677800000000 ] - [ 0.0057423800000000, 0.0027895300000000, -0.0096662300000000 ] - [ 0.0057424500000000, 0.0003123900000000, -0.0096694300000000 ] - [ -0.0067147800000000, 0.0004577700000000, 0.0114473300000000 ] - [ -0.0056214500000000, 0.0000664100000000, 0.0100197700000000 ] - [ -0.0047759900000000, 0.0004516300000000, 0.0079024500000000 ] - [ -0.0058625700000000, 0.0000670700000000, 0.0093215400000000 ]- atom: 97 displacement: [ -0.0016342204224200, 0.0000000000000000, 0.0098655625085925 ] forces: - [ 0.0002699000000000, -0.0517739000000000, -0.0096785200000000 ] - [ -0.0030651000000000, -0.0518160400000000, -0.0093317500000000 ] - [ -0.0011554200000000, -0.0520039100000000, -0.0110784000000000 ] - [ -0.0012004800000000, -0.0520459600000000, -0.0110557500000000 ] - [ 0.0016253500000000, -0.0517986500000000, 0.0114881400000000 ] - [ 0.0007198400000000, -0.0516825400000000, 0.0109232000000000 ] - [ 0.0012063600000000, -0.0519662900000000, 0.0111552100000000 ] - [ 0.0011804900000000, -0.0519933800000000, 0.0110241800000000 ] - [ 0.0016253500000000, 0.0517986500000000, 0.0114881400000000 ] - [ 0.0007198400000000, 0.0516825400000000, 0.0109232000000000 ] - [ 0.0012063600000000, 0.0519662900000000, 0.0111552100000000 ] - [ 0.0011804900000000, 0.0519933800000000, 0.0110241800000000 ] - [ -0.0011554200000000, 0.0520039100000000, -0.0110784000000000 ] - [ -0.0012004800000000, 0.0520459600000000, -0.0110557500000000 ] - [ 0.0002699000000000, 0.0517739000000000, -0.0096785200000000 ] - [ -0.0030651000000000, 0.0518160400000000, -0.0093317500000000 ] - [ 0.0052814000000000, -0.0000000000000000, 0.0208521100000000 ] - [ 0.0039555400000000, -0.0000000000000000, 0.0168121500000000 ] - [ 0.0042500800000000, -0.0000000000000000, 0.0153442200000000 ] - [ 0.0041724100000000, -0.0000000000000000, 0.0153966500000000 ] - [ 0.0059311700000000, -0.0019827900000000, -0.0184050900000000 ] - [ 0.0048523300000000, -0.0001369600000000, -0.0162877900000000 ] - [ 0.0059311700000000, 0.0019827900000000, -0.0184050900000000 ] - [ 0.0048523300000000, 0.0001369600000000, -0.0162877900000000 ] - [ -0.0048691700000000, -0.0012961100000000, -0.0172122800000000 ] - [ -0.0042116000000000, -0.0001956700000000, -0.0156849900000000 ] - [ -0.0048691700000000, 0.0012961100000000, -0.0172122800000000 ] - [ -0.0042116000000000, 0.0001956700000000, -0.0156849900000000 ] - [ -0.0089509600000000, -0.0000000000000000, 0.0197920000000000 ] - [ -0.0016389300000000, -0.0000000000000000, 0.0191832500000000 ] - [ -0.0051624000000000, -0.0000000000000000, 0.0160985000000000 ] - [ -0.0049292500000000, -0.0000000000000000, 0.0159597700000000 ] - [ 0.0441251200000000, -0.0652127600000000, 0.0250226300000000 ] - [ 0.0477055500000000, -0.0674489100000000, 0.0211228800000000 ] - [ 0.0481325500000000, -0.0667363200000000, 0.0214093900000000 ] - [ 0.0481740000000000, -0.0676766100000000, 0.0213414700000000 ] - [ -0.0474361300000000, -0.0675878600000000, -0.0224195100000000 ] - [ -0.0489704200000000, -0.0683364000000000, -0.0224701700000000 ] - [ -0.0481073100000000, -0.0676183300000000, -0.0214174900000000 ] - [ -0.0482098900000000, -0.0675016200000000, -0.0212863900000000 ] - [ -0.0037636900000000, -0.0003211900000000, -0.0614864000000000 ] - [ -0.0033755700000000, -0.0000476400000000, -0.0628828400000000 ] - [ -0.0037636900000000, 0.0003211900000000, -0.0614864000000000 ] - [ -0.0033755700000000, 0.0000476400000000, -0.0628828400000000 ] - [ -0.0065360100000000, -0.0000000000000000, 0.0722675300000000 ] - [ 0.0025879100000000, -0.0000000000000000, 0.0624387300000000 ] - [ 0.0034172500000000, -0.0000000000000000, 0.0632653100000000 ] - [ 0.0034677600000000, -0.0000000000000000, 0.0631807700000000 ] - [ 0.0050083400000000, 0.0000383100000000, -0.0374315400000000 ] - [ 0.0051613900000000, 0.0002583100000000, -0.0372983600000000 ] - [ 0.0050083400000000, -0.0000383100000000, -0.0374315400000000 ] - [ 0.0051613900000000, -0.0002583100000000, -0.0372983600000000 ] - [ 0.0020226400000000, -0.0000000000000000, 0.0444278800000000 ] - [ -0.0041041500000000, -0.0000000000000000, 0.0375162300000000 ] - [ -0.0049743700000000, -0.0000000000000000, 0.0385125400000000 ] - [ -0.0050685400000000, -0.0000000000000000, 0.0383098000000000 ] - [ -0.0459327800000000, 0.0650165800000000, 0.0256135700000000 ] - [ -0.0480397800000000, 0.0667543900000000, 0.0225286300000000 ] - [ -0.0487463700000000, 0.0662075900000000, 0.0229900000000000 ] - [ -0.0487360600000000, 0.0667357800000000, 0.0229865200000000 ] - [ 0.0487408900000000, 0.0667339400000000, -0.0230742500000000 ] - [ 0.0487745600000000, 0.0667500100000000, -0.0228496900000000 ] - [ 0.0488071800000000, 0.0672989100000000, -0.0246792100000000 ] - [ 0.0489068800000000, 0.0669359100000000, -0.0232001700000000 ] - [ 0.0488071800000000, -0.0672989100000000, -0.0246792100000000 ] - [ 0.0489068800000000, -0.0669359100000000, -0.0232001700000000 ] - [ 0.0487408900000000, -0.0667339400000000, -0.0230742500000000 ] - [ 0.0487745600000000, -0.0667500100000000, -0.0228496900000000 ] - [ -0.0459327800000000, -0.0650165800000000, 0.0256135700000000 ] - [ -0.0480397800000000, -0.0667543900000000, 0.0225286300000000 ] - [ -0.0487463700000000, -0.0662075900000000, 0.0229900000000000 ] - [ -0.0487360600000000, -0.0667357800000000, 0.0229865200000000 ] - [ 0.0441251200000000, 0.0652127600000000, 0.0250226300000000 ] - [ 0.0477055500000000, 0.0674489100000000, 0.0211228800000000 ] - [ 0.0481325500000000, 0.0667363200000000, 0.0214093900000000 ] - [ 0.0481740000000000, 0.0676766100000000, 0.0213414700000000 ] - [ -0.0481073100000000, 0.0676183300000000, -0.0214174900000000 ] - [ -0.0482098900000000, 0.0675016200000000, -0.0212863900000000 ] - [ -0.0474361300000000, 0.0675878600000000, -0.0224195100000000 ] - [ -0.0489704200000000, 0.0683364000000000, -0.0224701700000000 ] - [ 0.0008561400000000, -0.0000000000000000, -0.0162324600000000 ] - [ 0.0009825600000000, -0.0000000000000000, -0.0234429900000000 ] - [ 0.0008260900000000, -0.0000000000000000, -0.0239217500000000 ] - [ 0.0008146400000000, -0.0000000000000000, -0.0241501300000000 ] - [ -0.0007806000000000, 0.0000317000000000, 0.0251622700000000 ] - [ -0.0007724200000000, 0.0001392600000000, 0.0246529600000000 ] - [ -0.0007806000000000, -0.0000317000000000, 0.0251622700000000 ] - [ -0.0007724200000000, -0.0001392600000000, 0.0246529600000000 ] - [ -0.0047303900000000, -0.0000000000000000, -0.0383577700000000 ] - [ -0.0056634600000000, -0.0000000000000000, -0.0381512500000000 ] - [ -0.0033315700000000, -0.0000000000000000, -0.0347672800000000 ] - [ -0.0033360700000000, -0.0000000000000000, -0.0348359600000000 ] - [ 0.0036591300000000, 0.0015778800000000, 0.0346342100000000 ] - [ 0.0031979800000000, 0.0003476900000000, 0.0345313700000000 ] - [ 0.0036591300000000, -0.0015778800000000, 0.0346342100000000 ] - [ 0.0031979800000000, -0.0003476900000000, 0.0345313700000000 ] - [ 0.0146770500000000, -0.0000000000000000, -0.0484121100000000 ] - [ 0.0055787100000000, -0.0000000000000000, -0.0101697000000000 ] - [ 0.0058570200000000, -0.0000000000000000, -0.0104498700000000 ] - [ 0.0056830600000000, -0.0000000000000000, -0.0098174600000000 ] - [ -0.0061481000000000, 0.0019160800000000, 0.0098631700000000 ] - [ -0.0056602100000000, 0.0003253800000000, 0.0094564500000000 ] - [ -0.0061481000000000, -0.0019160800000000, 0.0098631700000000 ] - [ -0.0056602100000000, -0.0003253800000000, 0.0094564500000000 ]- atom: 97 displacement: [ 0.0016342204224200, 0.0000000000000000, -0.0098655625085925 ] forces: - [ -0.0026151200000000, -0.0522619100000000, -0.0119877000000000 ] - [ 0.0007014400000000, -0.0522088200000000, -0.0123419700000000 ] - [ -0.0012037300000000, -0.0520390900000000, -0.0105847800000000 ] - [ -0.0011476400000000, -0.0519961700000000, -0.0106094700000000 ] - [ 0.0007374900000000, -0.0522481700000000, 0.0101755400000000 ] - [ 0.0016325700000000, -0.0523633900000000, 0.0107391200000000 ] - [ 0.0011495700000000, -0.0520738900000000, 0.0105027300000000 ] - [ 0.0011746800000000, -0.0520494200000000, 0.0106345300000000 ] - [ 0.0007374900000000, 0.0522481700000000, 0.0101755400000000 ] - [ 0.0016325700000000, 0.0523633900000000, 0.0107391200000000 ] - [ 0.0011495700000000, 0.0520738900000000, 0.0105027300000000 ] - [ 0.0011746800000000, 0.0520494200000000, 0.0106345300000000 ] - [ -0.0012037300000000, 0.0520390900000000, -0.0105847800000000 ] - [ -0.0011476400000000, 0.0519961700000000, -0.0106094700000000 ] - [ -0.0026151200000000, 0.0522619100000000, -0.0119877000000000 ] - [ 0.0007014400000000, 0.0522088200000000, -0.0123419700000000 ] - [ 0.0030641600000000, -0.0000000000000000, 0.0100954100000000 ] - [ 0.0043742000000000, -0.0000000000000000, 0.0140601000000000 ] - [ 0.0040815500000000, -0.0000000000000000, 0.0155156900000000 ] - [ 0.0041579400000000, -0.0000000000000000, 0.0154653000000000 ] - [ 0.0040364200000000, 0.0019787500000000, -0.0137515200000000 ] - [ 0.0051261900000000, 0.0001370500000000, -0.0158893300000000 ] - [ 0.0040364200000000, -0.0019787500000000, -0.0137515200000000 ] - [ 0.0051261900000000, -0.0001370500000000, -0.0158893300000000 ] - [ -0.0034498700000000, 0.0012868700000000, -0.0136425400000000 ] - [ -0.0041169100000000, 0.0001968900000000, -0.0151777800000000 ] - [ -0.0034498700000000, -0.0012868700000000, -0.0136425400000000 ] - [ -0.0041169100000000, -0.0001968900000000, -0.0151777800000000 ] - [ -0.0010481800000000, -0.0000000000000000, 0.0124331100000000 ] - [ -0.0083136100000000, -0.0000000000000000, 0.0130219800000000 ] - [ -0.0048186700000000, -0.0000000000000000, 0.0160772500000000 ] - [ -0.0050516700000000, -0.0000000000000000, 0.0162159100000000 ] - [ 0.0524542900000000, -0.0702076500000000, 0.0172426100000000 ] - [ 0.0487103500000000, -0.0678698500000000, 0.0212765400000000 ] - [ 0.0482828200000000, -0.0685916000000000, 0.0209896500000000 ] - [ 0.0482403600000000, -0.0676416400000000, 0.0210598300000000 ] - [ -0.0489772200000000, -0.0677314900000000, -0.0199816700000000 ] - [ -0.0474509700000000, -0.0669849100000000, -0.0199292700000000 ] - [ -0.0483073000000000, -0.0676997700000000, -0.0209814600000000 ] - [ -0.0482044400000000, -0.0678163300000000, -0.0211136200000000 ] - [ -0.0030870900000000, 0.0003355300000000, -0.0646254400000000 ] - [ -0.0034762700000000, 0.0000470600000000, -0.0632323100000000 ] - [ -0.0030870900000000, -0.0003355300000000, -0.0646254400000000 ] - [ -0.0034762700000000, -0.0000470600000000, -0.0632323100000000 ] - [ 0.0130273600000000, -0.0000000000000000, 0.0541786400000000 ] - [ 0.0042572200000000, -0.0000000000000000, 0.0636693000000000 ] - [ 0.0034345700000000, -0.0000000000000000, 0.0628508700000000 ] - [ 0.0033833600000000, -0.0000000000000000, 0.0629347900000000 ] - [ 0.0049970600000000, -0.0000404800000000, -0.0391429200000000 ] - [ 0.0048396000000000, -0.0002612600000000, -0.0392808100000000 ] - [ 0.0049970600000000, 0.0000404800000000, -0.0391429200000000 ] - [ 0.0048396000000000, 0.0002612600000000, -0.0392808100000000 ] - [ -0.0118399100000000, -0.0000000000000000, 0.0322830200000000 ] - [ -0.0058911000000000, -0.0000000000000000, 0.0390533600000000 ] - [ -0.0050288500000000, -0.0000000000000000, 0.0380638400000000 ] - [ -0.0049349000000000, -0.0000000000000000, 0.0382664100000000 ] - [ -0.0517588100000000, 0.0686996400000000, 0.0199619600000000 ] - [ -0.0495724000000000, 0.0669119500000000, 0.0231065800000000 ] - [ -0.0488616700000000, 0.0674618500000000, 0.0226465700000000 ] - [ -0.0488706000000000, 0.0669288200000000, 0.0226516500000000 ] - [ 0.0488656700000000, 0.0669309500000000, -0.0225618200000000 ] - [ 0.0488317800000000, 0.0669154300000000, -0.0227871600000000 ] - [ 0.0487948200000000, 0.0663741600000000, -0.0209669600000000 ] - [ 0.0487000600000000, 0.0667317500000000, -0.0224394400000000 ] - [ 0.0487948200000000, -0.0663741600000000, -0.0209669600000000 ] - [ 0.0487000600000000, -0.0667317500000000, -0.0224394400000000 ] - [ 0.0488656700000000, -0.0669309500000000, -0.0225618200000000 ] - [ 0.0488317800000000, -0.0669154300000000, -0.0227871600000000 ] - [ -0.0517588100000000, -0.0686996400000000, 0.0199619600000000 ] - [ -0.0495724000000000, -0.0669119500000000, 0.0231065800000000 ] - [ -0.0488616700000000, -0.0674618500000000, 0.0226465700000000 ] - [ -0.0488706000000000, -0.0669288200000000, 0.0226516500000000 ] - [ 0.0524542900000000, 0.0702076500000000, 0.0172426100000000 ] - [ 0.0487103500000000, 0.0678698500000000, 0.0212765400000000 ] - [ 0.0482828200000000, 0.0685916000000000, 0.0209896500000000 ] - [ 0.0482403600000000, 0.0676416400000000, 0.0210598300000000 ] - [ -0.0483073000000000, 0.0676997700000000, -0.0209814600000000 ] - [ -0.0482044400000000, 0.0678163300000000, -0.0211136200000000 ] - [ -0.0489772200000000, 0.0677314900000000, -0.0199816700000000 ] - [ -0.0474509700000000, 0.0669849100000000, -0.0199292700000000 ] - [ 0.0007571600000000, -0.0000000000000000, -0.0322864900000000 ] - [ 0.0006415600000000, -0.0000000000000000, -0.0250149300000000 ] - [ 0.0007963000000000, -0.0000000000000000, -0.0245375000000000 ] - [ 0.0008090400000000, -0.0000000000000000, -0.0243085600000000 ] - [ -0.0008465700000000, -0.0000286500000000, 0.0232993100000000 ] - [ -0.0008509600000000, -0.0001368000000000, 0.0238061900000000 ] - [ -0.0008465700000000, 0.0000286500000000, 0.0232993100000000 ] - [ -0.0008509600000000, 0.0001368000000000, 0.0238061900000000 ] - [ -0.0018661800000000, -0.0000000000000000, -0.0308769800000000 ] - [ -0.0010454300000000, -0.0000000000000000, -0.0310562100000000 ] - [ -0.0033258300000000, -0.0000000000000000, -0.0344512300000000 ] - [ -0.0033224000000000, -0.0000000000000000, -0.0343810000000000 ] - [ 0.0029998900000000, -0.0015651500000000, 0.0345815300000000 ] - [ 0.0034596100000000, -0.0003456400000000, 0.0346868200000000 ] - [ 0.0029998900000000, 0.0015651500000000, 0.0345815300000000 ] - [ 0.0034596100000000, 0.0003456400000000, 0.0346868200000000 ] - [ -0.0031839400000000, -0.0000000000000000, 0.0289168100000000 ] - [ 0.0059050100000000, -0.0000000000000000, -0.0091676600000000 ] - [ 0.0056265600000000, -0.0000000000000000, -0.0088828700000000 ] - [ 0.0058020500000000, -0.0000000000000000, -0.0095204700000000 ] - [ -0.0053385500000000, -0.0018979200000000, 0.0094755800000000 ] - [ -0.0058222400000000, -0.0003239400000000, 0.0098822400000000 ] - [ -0.0053385500000000, 0.0018979200000000, 0.0094755800000000 ] - [ -0.0058222400000000, 0.0003239400000000, 0.0098822400000000 ]