# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/00eb6764-1916-4159-a587-e87e036e036e/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 CsTeSe3 / P2_1/c (14) / materials id 9462](https://mdr.nims.go.jp/datasets/bb577d08-37f6-4d25-973d-a3b82a124564) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.450639640000000, 0.000000000000000, 0.093416550000000 ] # a - [ 0.000000000000000, 6.663687680000000, 0.000000000000000 ] # b - [ -1.254050060000000, 0.000000000000000, 13.024693750000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.351683300000000, 0.499186700000000, 0.208238060000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.648316700000000, 0.999186700000000, 0.291761940000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.648316700000000, 0.500813300000000, 0.791761940000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.351683300000000, 0.000813300000000, 0.708238060000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.537383510000000, 0.803783620000000, 0.427946460000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.462616490000000, 0.303783620000000, 0.072053540000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.462616490000000, 0.196216380000000, 0.572053540000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.537383510000000, 0.696216380000000, 0.927946460000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.117510550000000, 0.901825380000000, 0.966238600000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.882489450000000, 0.401825380000000, 0.533761400000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.882489450000000, 0.098174620000000, 0.033761400000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.117510550000000, 0.598174620000000, 0.466238600000000 ] mass: 78.960000 - symbol: Te # 13 coordinates: [ 0.620958660000000, 0.430127950000000, 0.376559840000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.379041340000000, 0.930127950000000, 0.123440160000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.379041340000000, 0.569872050000000, 0.623440160000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.620958660000000, 0.069872050000000, 0.876559840000000 ] mass: 127.600000 - symbol: Cs # 17 coordinates: [ 0.863789940000000, 0.611708700000000, 0.144029520000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.136210060000000, 0.111708700000000, 0.355970480000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.136210060000000, 0.388291300000000, 0.855970480000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.863789940000000, 0.888291300000000, 0.644029520000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.134054833986711, 0.000000000000000, 0.012907134388809 ] # a* - [ 0.000000000000000, 0.150067057164360, 0.000000000000000 ] # b* - [ -0.000961476741199, 0.000000000000000, 0.076684663701595 ] # c*unit_cell: lattice: - [ 7.450639640000000, 0.000000000000000, 0.093416550000000 ] # a - [ 0.000000000000000, 6.663687680000000, 0.000000000000000 ] # b - [ -1.254050060000000, 0.000000000000000, 13.024693750000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.351683300000000, 0.499186700000000, 0.208238060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.648316700000000, 0.999186700000000, 0.291761940000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.648316700000000, 0.500813300000000, 0.791761940000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.351683300000000, 0.000813300000000, 0.708238060000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.537383510000000, 0.803783620000000, 0.427946460000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.462616490000000, 0.303783620000000, 0.072053540000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.462616490000000, 0.196216380000000, 0.572053540000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.537383510000000, 0.696216380000000, 0.927946460000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.117510550000000, 0.901825380000000, 0.966238600000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.882489450000000, 0.401825380000000, 0.533761400000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.882489450000000, 0.098174620000000, 0.033761400000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.117510550000000, 0.598174620000000, 0.466238600000000 ] mass: 78.960000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.620958660000000, 0.430127950000000, 0.376559840000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.379041340000000, 0.930127950000000, 0.123440160000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.379041340000000, 0.569872050000000, 0.623440160000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.620958660000000, 0.069872050000000, 0.876559840000000 ] mass: 127.600000 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.863789940000000, 0.611708700000000, 0.144029520000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.136210060000000, 0.111708700000000, 0.355970480000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.136210060000000, 0.388291300000000, 0.855970480000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.863789940000000, 0.888291300000000, 0.644029520000000 ] mass: 132.905452 reduced_to: 20supercell: lattice: - [ 14.901279280000001, 0.000000000000000, 0.186833100000000 ] # a - [ 0.000000000000000, 19.991063040000000, 0.000000000000000 ] # b - [ -1.254050060000000, 0.000000000000000, 13.024693750000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.175841650000000, 0.166395566666667, 0.208238060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.675841650000000, 0.166395566666667, 0.208238060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.175841650000000, 0.499728900000000, 0.208238060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.675841650000000, 0.499728900000000, 0.208238060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.175841650000000, 0.833062233333333, 0.208238060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.675841650000000, 0.833062233333333, 0.208238060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.324158350000000, 0.333062233333333, 0.291761940000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.824158350000000, 0.333062233333333, 0.291761940000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.324158350000000, 0.666395566666667, 0.291761940000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 10 coordinates: [ 0.824158350000000, 0.666395566666667, 0.291761940000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 11 coordinates: [ 0.324158350000000, 0.999728900000000, 0.291761940000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.824158350000000, 0.999728900000000, 0.291761940000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 13 coordinates: [ 0.324158350000000, 0.166937766666667, 0.791761940000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.824158350000000, 0.166937766666667, 0.791761940000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.324158350000000, 0.500271100000000, 0.791761940000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.824158350000000, 0.500271100000000, 0.791761940000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.324158350000000, 0.833604433333333, 0.791761940000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 18 coordinates: [ 0.824158350000000, 0.833604433333333, 0.791761940000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 19 coordinates: [ 0.175841650000000, 0.000271100000000, 0.708238060000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.675841650000000, 0.000271100000000, 0.708238060000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.175841650000000, 0.333604433333333, 0.708238060000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 22 coordinates: [ 0.675841650000000, 0.333604433333333, 0.708238060000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 23 coordinates: [ 0.175841650000000, 0.666937766666667, 0.708238060000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 24 coordinates: [ 0.675841650000000, 0.666937766666667, 0.708238060000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 25 coordinates: [ 0.268691755000000, 0.267927873333333, 0.427946460000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.768691755000000, 0.267927873333333, 0.427946460000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.268691755000000, 0.601261206666667, 0.427946460000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.768691755000000, 0.601261206666667, 0.427946460000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.268691755000000, 0.934594540000000, 0.427946460000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.768691755000000, 0.934594540000000, 0.427946460000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.231308245000000, 0.101261206666667, 0.072053540000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.731308245000000, 0.101261206666667, 0.072053540000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.231308245000000, 0.434594540000000, 0.072053540000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 34 coordinates: [ 0.731308245000000, 0.434594540000000, 0.072053540000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 35 coordinates: [ 0.231308245000000, 0.767927873333333, 0.072053540000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 36 coordinates: [ 0.731308245000000, 0.767927873333333, 0.072053540000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 37 coordinates: [ 0.231308245000000, 0.065405460000000, 0.572053540000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.731308245000000, 0.065405460000000, 0.572053540000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.231308245000000, 0.398738793333333, 0.572053540000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.731308245000000, 0.398738793333333, 0.572053540000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.231308245000000, 0.732072126666667, 0.572053540000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.731308245000000, 0.732072126666667, 0.572053540000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.268691755000000, 0.232072126666667, 0.927946460000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.768691755000000, 0.232072126666667, 0.927946460000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.268691755000000, 0.565405460000000, 0.927946460000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 46 coordinates: [ 0.768691755000000, 0.565405460000000, 0.927946460000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 47 coordinates: [ 0.268691755000000, 0.898738793333333, 0.927946460000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 48 coordinates: [ 0.768691755000000, 0.898738793333333, 0.927946460000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 49 coordinates: [ 0.058755275000000, 0.300608460000000, 0.966238600000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.558755275000000, 0.300608460000000, 0.966238600000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.058755275000000, 0.633941793333333, 0.966238600000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.558755275000000, 0.633941793333333, 0.966238600000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.058755275000000, 0.967275126666667, 0.966238600000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.558755275000000, 0.967275126666667, 0.966238600000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.441244725000000, 0.133941793333333, 0.533761400000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.941244725000000, 0.133941793333333, 0.533761400000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.441244725000000, 0.467275126666667, 0.533761400000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.941244725000000, 0.467275126666667, 0.533761400000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.441244725000000, 0.800608460000000, 0.533761400000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.941244725000000, 0.800608460000000, 0.533761400000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.441244725000000, 0.032724873333333, 0.033761400000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.941244725000000, 0.032724873333333, 0.033761400000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.441244725000000, 0.366058206666667, 0.033761400000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.941244725000000, 0.366058206666667, 0.033761400000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.441244725000000, 0.699391540000000, 0.033761400000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 66 coordinates: [ 0.941244725000000, 0.699391540000000, 0.033761400000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 67 coordinates: [ 0.058755275000000, 0.199391540000000, 0.466238600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.558755275000000, 0.199391540000000, 0.466238600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.058755275000000, 0.532724873333333, 0.466238600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.558755275000000, 0.532724873333333, 0.466238600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 71 coordinates: [ 0.058755275000000, 0.866058206666667, 0.466238600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 72 coordinates: [ 0.558755275000000, 0.866058206666667, 0.466238600000000 ] mass: 78.960000 reduced_to: 67 - symbol: Te # 73 coordinates: [ 0.310479330000000, 0.143375983333333, 0.376559840000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.810479330000000, 0.143375983333333, 0.376559840000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.310479330000000, 0.476709316666667, 0.376559840000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.810479330000000, 0.476709316666667, 0.376559840000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.310479330000000, 0.810042650000000, 0.376559840000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.810479330000000, 0.810042650000000, 0.376559840000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.189520670000000, 0.310042650000000, 0.123440160000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 80 coordinates: [ 0.689520670000000, 0.310042650000000, 0.123440160000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 81 coordinates: [ 0.189520670000000, 0.643375983333333, 0.123440160000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 82 coordinates: [ 0.689520670000000, 0.643375983333333, 0.123440160000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 83 coordinates: [ 0.189520670000000, 0.976709316666667, 0.123440160000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 84 coordinates: [ 0.689520670000000, 0.976709316666667, 0.123440160000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 85 coordinates: [ 0.189520670000000, 0.189957350000000, 0.623440160000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.689520670000000, 0.189957350000000, 0.623440160000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.189520670000000, 0.523290683333333, 0.623440160000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.689520670000000, 0.523290683333333, 0.623440160000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.189520670000000, 0.856624016666667, 0.623440160000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 90 coordinates: [ 0.689520670000000, 0.856624016666667, 0.623440160000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 91 coordinates: [ 0.310479330000000, 0.023290683333333, 0.876559840000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 92 coordinates: [ 0.810479330000000, 0.023290683333333, 0.876559840000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 93 coordinates: [ 0.310479330000000, 0.356624016666667, 0.876559840000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 94 coordinates: [ 0.810479330000000, 0.356624016666667, 0.876559840000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 95 coordinates: [ 0.310479330000000, 0.689957350000000, 0.876559840000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 96 coordinates: [ 0.810479330000000, 0.689957350000000, 0.876559840000000 ] mass: 127.600000 reduced_to: 91 - symbol: Cs # 97 coordinates: [ 0.431894970000000, 0.203902900000000, 0.144029520000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.931894970000000, 0.203902900000000, 0.144029520000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.431894970000000, 0.537236233333333, 0.144029520000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.931894970000000, 0.537236233333333, 0.144029520000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.431894970000000, 0.870569566666667, 0.144029520000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.931894970000000, 0.870569566666667, 0.144029520000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.068105030000000, 0.037236233333333, 0.355970480000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 104 coordinates: [ 0.568105030000000, 0.037236233333333, 0.355970480000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 105 coordinates: [ 0.068105030000000, 0.370569566666667, 0.355970480000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 106 coordinates: [ 0.568105030000000, 0.370569566666667, 0.355970480000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 107 coordinates: [ 0.068105030000000, 0.703902900000000, 0.355970480000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 108 coordinates: [ 0.568105030000000, 0.703902900000000, 0.355970480000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 109 coordinates: [ 0.068105030000000, 0.129430433333333, 0.855970480000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.568105030000000, 0.129430433333333, 0.855970480000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.068105030000000, 0.462763766666667, 0.855970480000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.568105030000000, 0.462763766666667, 0.855970480000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.068105030000000, 0.796097100000000, 0.855970480000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 114 coordinates: [ 0.568105030000000, 0.796097100000000, 0.855970480000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 115 coordinates: [ 0.431894970000000, 0.296097100000000, 0.644029520000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 116 coordinates: [ 0.931894970000000, 0.296097100000000, 0.644029520000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 117 coordinates: [ 0.431894970000000, 0.629430433333333, 0.644029520000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 118 coordinates: [ 0.931894970000000, 0.629430433333333, 0.644029520000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 119 coordinates: [ 0.431894970000000, 0.962763766666667, 0.644029520000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 120 coordinates: [ 0.931894970000000, 0.962763766666667, 0.644029520000000 ] mass: 132.905452 reduced_to: 115born_effective_charge:- # 1 (Se) - [ -1.409639940000000, 0.602820790000000, -0.695732800000000 ] - [ 1.034552680000000, -3.060734090000000, 0.189905490000000 ] - [ -0.781381900000000, 0.628832250000000, -2.254347430000000 ]- # 2 (Se) - [ -1.409639940000000, -0.602820790000000, -0.695732800000000 ] - [ -1.034552680000000, -3.060734090000000, -0.189905490000000 ] - [ -0.781381900000000, -0.628832250000000, -2.254347430000000 ]- # 3 (Se) - [ -1.409639940000000, 0.602820790000000, -0.695732800000000 ] - [ 1.034552680000000, -3.060734090000000, 0.189905490000000 ] - [ -0.781381900000000, 0.628832250000000, -2.254347430000000 ]- # 4 (Se) - [ -1.409639940000000, -0.602820790000000, -0.695732800000000 ] - [ -1.034552680000000, -3.060734090000000, -0.189905490000000 ] - [ -0.781381900000000, -0.628832250000000, -2.254347430000000 ]- # 5 (Se) - [ -0.675952030000000, 0.422160580000000, -0.760066960000000 ] - [ 1.729960910000000, -1.523623210000000, -2.379418380000000 ] - [ -0.722304150000000, -1.728608250000000, 0.283557930000000 ]- # 6 (Se) - [ -0.675952030000000, -0.422160580000000, -0.760066960000000 ] - [ -1.729960910000000, -1.523623210000000, 2.379418380000000 ] - [ -0.722304150000000, 1.728608250000000, 0.283557930000000 ]- # 7 (Se) - [ -0.675952030000000, 0.422160580000000, -0.760066960000000 ] - [ 1.729960910000000, -1.523623210000000, -2.379418380000000 ] - [ -0.722304150000000, -1.728608250000000, 0.283557930000000 ]- # 8 (Se) - [ -0.675952030000000, -0.422160580000000, -0.760066960000000 ] - [ -1.729960910000000, -1.523623210000000, 2.379418380000000 ] - [ -0.722304150000000, 1.728608250000000, 0.283557930000000 ]- # 9 (Se) - [ -0.711734730000000, -0.429995950000000, -1.210048940000000 ] - [ -0.509500720000000, -0.578627260000000, 0.042169930000000 ] - [ -1.417445390000000, -0.011299110000000, -2.597101720000000 ]- # 10 (Se) - [ -0.711734730000000, 0.429995950000000, -1.210048940000000 ] - [ 0.509500720000000, -0.578627260000000, -0.042169930000000 ] - [ -1.417445390000000, 0.011299110000000, -2.597101720000000 ]- # 11 (Se) - [ -0.711734730000000, -0.429995950000000, -1.210048940000000 ] - [ -0.509500720000000, -0.578627260000000, 0.042169930000000 ] - [ -1.417445390000000, -0.011299110000000, -2.597101720000000 ]- # 12 (Se) - [ -0.711734730000000, 0.429995950000000, -1.210048940000000 ] - [ 0.509500720000000, -0.578627260000000, -0.042169930000000 ] - [ -1.417445390000000, 0.011299110000000, -2.597101720000000 ]- # 13 (Te) - [ 1.181550310000000, -0.932595440000000, 2.618049320000000 ] - [ -1.680452840000000, 3.667789440000000, 1.825018810000000 ] - [ 2.948476540000000, 1.113943350000000, 3.180784270000000 ]- # 14 (Te) - [ 1.181550310000000, 0.932595440000000, 2.618049320000000 ] - [ 1.680452840000000, 3.667789440000000, -1.825018810000000 ] - [ 2.948476540000000, -1.113943350000000, 3.180784270000000 ]- # 15 (Te) - [ 1.181550310000000, -0.932595440000000, 2.618049320000000 ] - [ -1.680452840000000, 3.667789440000000, 1.825018810000000 ] - [ 2.948476540000000, 1.113943350000000, 3.180784270000000 ]- # 16 (Te) - [ 1.181550310000000, 0.932595440000000, 2.618049320000000 ] - [ 1.680452840000000, 3.667789440000000, -1.825018810000000 ] - [ 2.948476540000000, -1.113943350000000, 3.180784270000000 ]- # 17 (Cs) - [ 1.615776400000000, -0.096400850000000, 0.047799370000000 ] - [ -0.031348900000000, 1.495195110000000, -0.059998300000000 ] - [ -0.027345090000000, -0.114697170000000, 1.387106950000000 ]- # 18 (Cs) - [ 1.615776400000000, 0.096400850000000, 0.047799370000000 ] - [ 0.031348900000000, 1.495195110000000, 0.059998300000000 ] - [ -0.027345090000000, 0.114697170000000, 1.387106950000000 ]- # 19 (Cs) - [ 1.615776400000000, -0.096400850000000, 0.047799370000000 ] - [ -0.031348900000000, 1.495195110000000, -0.059998300000000 ] - [ -0.027345090000000, -0.114697170000000, 1.387106950000000 ]- # 20 (Cs) - [ 1.615776400000000, 0.096400850000000, 0.047799370000000 ] - [ 0.031348900000000, 1.495195110000000, 0.059998300000000 ] - [ -0.027345090000000, 0.114697170000000, 1.387106950000000 ]dielectric_constant: - [ 8.204811910000000, 0.000000000000000, 1.247153150000000 ] - [ 0.000000000000000, 14.905606690000001, 0.000000000000000 ] - [ 1.247151200000000, 0.000000000000000, 11.297506029999999 ]displacements:- atom: 1 displacement: [ 0.0099992140782013, 0.0000000000000000, 0.0001253707234587 ] forces: - [ -0.0465998100000000, 0.0217600900000000, 0.0157176700000000 ] - [ -0.0041567600000000, 0.0045436000000000, 0.0037643600000000 ] - [ -0.0042602000000000, 0.0049246500000000, 0.0038930700000000 ] - [ -0.0042319800000000, 0.0044751900000000, 0.0037567000000000 ] - [ -0.0042631000000000, 0.0045331400000000, 0.0040370700000000 ] - [ -0.0042334300000000, 0.0045135800000000, 0.0037594900000000 ] - [ 0.0043267100000000, 0.0049024800000000, -0.0041806100000000 ] - [ 0.0044340400000000, 0.0044614500000000, -0.0039810500000000 ] - [ 0.0042962000000000, 0.0044469800000000, -0.0037356300000000 ] - [ 0.0042390000000000, 0.0044519500000000, -0.0037652100000000 ] - [ 0.0043189700000000, 0.0047615000000000, -0.0040776500000000 ] - [ 0.0044293000000000, 0.0045092400000000, -0.0036990200000000 ] - [ 0.0044447900000000, -0.0046768600000000, -0.0035034100000000 ] - [ 0.0047247700000000, -0.0047905900000000, -0.0032966400000000 ] - [ 0.0042730800000000, -0.0045545900000000, -0.0037363800000000 ] - [ 0.0043075100000000, -0.0044865200000000, -0.0037541800000000 ] - [ 0.0041185600000000, -0.0050048200000000, -0.0034402000000000 ] - [ 0.0042937400000000, -0.0045280700000000, -0.0037460900000000 ] - [ -0.0044488200000000, -0.0045776200000000, 0.0035832100000000 ] - [ -0.0038721400000000, -0.0044384200000000, 0.0038775700000000 ] - [ -0.0041564600000000, -0.0044435300000000, 0.0037696800000000 ] - [ -0.0041267500000000, -0.0043621700000000, 0.0038245900000000 ] - [ -0.0042721400000000, -0.0045654800000000, 0.0037488000000000 ] - [ -0.0042458700000000, -0.0044991900000000, 0.0037576500000000 ] - [ -0.0007266000000000, -0.0094860200000000, -0.0008970300000000 ] - [ 0.0004154400000000, -0.0097721400000000, 0.0015438400000000 ] - [ 0.0002942500000000, -0.0098302000000000, 0.0011151500000000 ] - [ 0.0002770300000000, -0.0096779900000000, 0.0012056600000000 ] - [ -0.0001377200000000, -0.0097213700000000, 0.0011655800000000 ] - [ 0.0003058900000000, -0.0097649000000000, 0.0012403400000000 ] - [ 0.0204261000000000, -0.0226637100000000, -0.0204023900000000 ] - [ -0.0001424500000000, -0.0095552400000000, -0.0011965400000000 ] - [ -0.0020250300000000, -0.0104259800000000, -0.0001605500000000 ] - [ -0.0002477600000000, -0.0096299500000000, -0.0012395500000000 ] - [ -0.0001761600000000, -0.0099251100000000, -0.0014249500000000 ] - [ -0.0002766700000000, -0.0096508000000000, -0.0012003000000000 ] - [ -0.0004265100000000, 0.0096738900000000, -0.0012447400000000 ] - [ -0.0002600700000000, 0.0097137400000000, -0.0009632300000000 ] - [ -0.0004080400000000, 0.0096745400000000, -0.0011283900000000 ] - [ -0.0002855200000000, 0.0096142400000000, -0.0010992800000000 ] - [ -0.0002467500000000, 0.0095216800000000, -0.0013405300000000 ] - [ -0.0002344900000000, 0.0095650700000000, -0.0012396800000000 ] - [ 0.0001540000000000, 0.0101190000000000, 0.0011232100000000 ] - [ 0.0003627200000000, 0.0096257700000000, 0.0013337300000000 ] - [ -0.0000021000000000, 0.0090991700000000, 0.0013382000000000 ] - [ 0.0002590900000000, 0.0096528100000000, 0.0012462400000000 ] - [ 0.0005382200000000, 0.0096974000000000, 0.0006123900000000 ] - [ 0.0003556000000000, 0.0096233200000000, 0.0013189800000000 ] - [ 0.0096675800000000, -0.0048313300000000, -0.0032278700000000 ] - [ 0.0094590900000000, -0.0044935500000000, -0.0038572900000000 ] - [ 0.0094889000000000, -0.0045775800000000, -0.0038534800000000 ] - [ 0.0094861400000000, -0.0045948000000000, -0.0038602100000000 ] - [ 0.0093243500000000, -0.0042623900000000, -0.0040441500000000 ] - [ 0.0093585800000000, -0.0047072500000000, -0.0037754100000000 ] - [ -0.0049392700000000, -0.0057144000000000, 0.0140606500000000 ] - [ -0.0094689700000000, -0.0046597500000000, 0.0038754900000000 ] - [ -0.0095730100000000, -0.0045163800000000, 0.0037538300000000 ] - [ -0.0095072000000000, -0.0045895400000000, 0.0038565800000000 ] - [ -0.0095043000000000, -0.0046550000000000, 0.0037759500000000 ] - [ -0.0095176800000000, -0.0045646900000000, 0.0038739200000000 ] - [ -0.0100655000000000, 0.0049512900000000, 0.0038814300000000 ] - [ -0.0091904300000000, 0.0045620400000000, 0.0042990300000000 ] - [ -0.0094369700000000, 0.0045977700000000, 0.0037609900000000 ] - [ -0.0096794100000000, 0.0044313300000000, 0.0040595400000000 ] - [ -0.0095099000000000, 0.0046052300000000, 0.0038673900000000 ] - [ -0.0094886400000000, 0.0045955700000000, 0.0038759600000000 ] - [ 0.0092525400000000, 0.0045319100000000, -0.0035485400000000 ] - [ 0.0082417600000000, 0.0039545300000000, -0.0034998900000000 ] - [ 0.0095355000000000, 0.0045579300000000, -0.0038439000000000 ] - [ 0.0095120800000000, 0.0045846800000000, -0.0038399700000000 ] - [ 0.0095245200000000, 0.0046943700000000, -0.0040071800000000 ] - [ 0.0095044000000000, 0.0044905800000000, -0.0038460100000000 ] - [ 0.0155157300000000, -0.0063558900000000, -0.0040970800000000 ] - [ 0.0006878000000000, -0.0023344900000000, -0.0074994000000000 ] - [ 0.0006202600000000, -0.0022134300000000, -0.0073551200000000 ] - [ 0.0005643300000000, -0.0023691800000000, -0.0075727500000000 ] - [ 0.0005281400000000, -0.0024617100000000, -0.0075997800000000 ] - [ 0.0005292600000000, -0.0023398600000000, -0.0075824600000000 ] - [ 0.0041370900000000, 0.0017597100000000, 0.0040115900000000 ] - [ -0.0005171400000000, -0.0024568900000000, 0.0076222400000000 ] - [ -0.0005403100000000, -0.0020712000000000, 0.0075262500000000 ] - [ -0.0005308900000000, -0.0024372200000000, 0.0075616200000000 ] - [ -0.0019801900000000, -0.0057643700000000, 0.0087053000000000 ] - [ -0.0007221900000000, -0.0025295400000000, 0.0073785700000000 ] - [ -0.0007776800000000, 0.0020112600000000, 0.0076496200000000 ] - [ -0.0010111800000000, 0.0026870900000000, 0.0062855100000000 ] - [ -0.0005799800000000, 0.0025549000000000, 0.0074759800000000 ] - [ -0.0005551800000000, 0.0024195100000000, 0.0075170300000000 ] - [ -0.0005103300000000, 0.0026269100000000, 0.0077681800000000 ] - [ -0.0005913900000000, 0.0025925700000000, 0.0075453700000000 ] - [ 0.0008216900000000, 0.0011631200000000, -0.0096758000000000 ] - [ 0.0000755900000000, 0.0026041300000000, -0.0082249000000000 ] - [ 0.0006006300000000, 0.0023323300000000, -0.0076964100000000 ] - [ 0.0001740000000000, 0.0024655500000000, -0.0079133400000000 ] - [ 0.0007572400000000, 0.0030429900000000, -0.0076834000000000 ] - [ 0.0005422800000000, 0.0024719500000000, -0.0076261400000000 ] - [ 0.0037064900000000, -0.0004394200000000, 0.0012161100000000 ] - [ 0.0066064700000000, -0.0005958400000000, 0.0019438700000000 ] - [ 0.0033315600000000, -0.0010247600000000, 0.0004824600000000 ] - [ 0.0031612000000000, -0.0010606600000000, 0.0004481500000000 ] - [ 0.0026981200000000, -0.0001780000000000, -0.0016220300000000 ] - [ 0.0026210900000000, -0.0002665500000000, -0.0015950500000000 ] - [ -0.0022083600000000, 0.0003880000000000, -0.0012392100000000 ] - [ -0.0035871200000000, -0.0007443700000000, -0.0001982500000000 ] - [ -0.0027933700000000, -0.0000587800000000, 0.0017718200000000 ] - [ -0.0026252700000000, -0.0004185300000000, 0.0016357500000000 ] - [ -0.0037289500000000, -0.0001680900000000, -0.0009238300000000 ] - [ -0.0037031800000000, -0.0001476500000000, -0.0009290300000000 ] - [ -0.0028477900000000, 0.0001650500000000, 0.0008547400000000 ] - [ -0.0029325900000000, 0.0002272000000000, 0.0010842800000000 ] - [ -0.0032411000000000, 0.0012118300000000, -0.0005330800000000 ] - [ -0.0031951100000000, 0.0010796200000000, -0.0004463000000000 ] - [ -0.0037052100000000, 0.0002007300000000, -0.0009582300000000 ] - [ -0.0037138500000000, 0.0002330300000000, -0.0009530300000000 ] - [ 0.0039130100000000, -0.0004622200000000, 0.0008395900000000 ] - [ 0.0036426700000000, 0.0000563500000000, 0.0008227000000000 ] - [ 0.0026819200000000, 0.0002615300000000, -0.0016012500000000 ] - [ 0.0026302700000000, 0.0002445100000000, -0.0016013800000000 ] - [ 0.0032874600000000, 0.0017517300000000, 0.0004749000000000 ] - [ 0.0031582600000000, 0.0011232400000000, 0.0004888400000000 ]- atom: 1 displacement: [ -0.0099992140782013, 0.0000000000000000, -0.0001253707234587 ] forces: - [ 0.0379620400000000, -0.0123811000000000, -0.0082624800000000 ] - [ -0.0043440300000000, 0.0044412800000000, 0.0037122500000000 ] - [ -0.0042524500000000, 0.0040350800000000, 0.0035869800000000 ] - [ -0.0042840900000000, 0.0044865400000000, 0.0037313700000000 ] - [ -0.0042516900000000, 0.0045021500000000, 0.0034393900000000 ] - [ -0.0042852300000000, 0.0045288400000000, 0.0037203200000000 ] - [ 0.0042079900000000, 0.0041583100000000, -0.0033004400000000 ] - [ 0.0040839200000000, 0.0045840000000000, -0.0034972700000000 ] - [ 0.0042063100000000, 0.0045396800000000, -0.0037403300000000 ] - [ 0.0042627900000000, 0.0045343300000000, -0.0037103300000000 ] - [ 0.0042027000000000, 0.0042036200000000, -0.0034087300000000 ] - [ 0.0040864100000000, 0.0044516100000000, -0.0037888700000000 ] - [ 0.0040748800000000, -0.0043686500000000, -0.0039831200000000 ] - [ 0.0037922800000000, -0.0042496100000000, -0.0041864800000000 ] - [ 0.0042435400000000, -0.0044053700000000, -0.0037525300000000 ] - [ 0.0042081700000000, -0.0044739400000000, -0.0037344800000000 ] - [ 0.0043874200000000, -0.0039869200000000, -0.0040375600000000 ] - [ 0.0042085700000000, -0.0044585600000000, -0.0037289200000000 ] - [ -0.0040666700000000, -0.0043881700000000, 0.0039111900000000 ] - [ -0.0046465300000000, -0.0045237300000000, 0.0036082300000000 ] - [ -0.0043455700000000, -0.0045431200000000, 0.0037068000000000 ] - [ -0.0043760600000000, -0.0046259000000000, 0.0036491200000000 ] - [ -0.0042472500000000, -0.0044799000000000, 0.0037299400000000 ] - [ -0.0042731500000000, -0.0045445500000000, 0.0037218600000000 ] - [ 0.0012738900000000, -0.0097898500000000, 0.0032993400000000 ] - [ 0.0001311000000000, -0.0095075500000000, 0.0008750900000000 ] - [ 0.0002427000000000, -0.0094358400000000, 0.0012923700000000 ] - [ 0.0002601400000000, -0.0095861700000000, 0.0012033900000000 ] - [ 0.0006850100000000, -0.0095987100000000, 0.0012505400000000 ] - [ 0.0002395900000000, -0.0095532000000000, 0.0011745100000000 ] - [ -0.0209501500000000, 0.0031090500000000, 0.0176600400000000 ] - [ -0.0003956700000000, -0.0097103800000000, -0.0012106400000000 ] - [ 0.0014797300000000, -0.0089317700000000, -0.0022486400000000 ] - [ -0.0002975900000000, -0.0096885600000000, -0.0011756000000000 ] - [ -0.0003756500000000, -0.0093575900000000, -0.0009877600000000 ] - [ -0.0002702900000000, -0.0096292000000000, -0.0012192700000000 ] - [ -0.0001142400000000, 0.0096504100000000, -0.0011732900000000 ] - [ -0.0002844900000000, 0.0096038600000000, -0.0014524000000000 ] - [ -0.0001277700000000, 0.0095864900000000, -0.0012814200000000 ] - [ -0.0002516800000000, 0.0096512900000000, -0.0013099600000000 ] - [ -0.0002993400000000, 0.0097592300000000, -0.0010794300000000 ] - [ -0.0003123600000000, 0.0097151400000000, -0.0011805300000000 ] - [ 0.0003921700000000, 0.0091619800000000, 0.0012970400000000 ] - [ 0.0001838100000000, 0.0096544700000000, 0.0010850300000000 ] - [ 0.0005437100000000, 0.0102106100000000, 0.0010803000000000 ] - [ 0.0002864600000000, 0.0096652600000000, 0.0011688600000000 ] - [ -0.0000051500000000, 0.0095716500000000, 0.0018043500000000 ] - [ 0.0001823600000000, 0.0096422200000000, 0.0010895700000000 ] - [ 0.0093611100000000, -0.0043619300000000, -0.0044565000000000 ] - [ 0.0095590500000000, -0.0047071000000000, -0.0038328600000000 ] - [ 0.0095181600000000, -0.0045884300000000, -0.0038377900000000 ] - [ 0.0095208200000000, -0.0045712700000000, -0.0038322800000000 ] - [ 0.0097060800000000, -0.0048533300000000, -0.0036449200000000 ] - [ 0.0096808200000000, -0.0044153100000000, -0.0039173000000000 ] - [ -0.0140618400000000, -0.0034578400000000, -0.0063160200000000 ] - [ -0.0095331900000000, -0.0045024800000000, 0.0038161300000000 ] - [ -0.0094627200000000, -0.0046002800000000, 0.0039327400000000 ] - [ -0.0095261100000000, -0.0045273900000000, 0.0038318800000000 ] - [ -0.0095127500000000, -0.0045473800000000, 0.0039148600000000 ] - [ -0.0094995400000000, -0.0046382600000000, 0.0038163500000000 ] - [ -0.0089826300000000, 0.0041733100000000, 0.0038112000000000 ] - [ -0.0098447700000000, 0.0045548000000000, 0.0033846000000000 ] - [ -0.0095671600000000, 0.0045678000000000, 0.0039294400000000 ] - [ -0.0093256800000000, 0.0047384500000000, 0.0036297600000000 ] - [ -0.0095087200000000, 0.0045972600000000, 0.0038212400000000 ] - [ -0.0095292200000000, 0.0046069700000000, 0.0038135900000000 ] - [ 0.0097598400000000, 0.0046703800000000, -0.0041485800000000 ] - [ 0.0107662700000000, 0.0052462300000000, -0.0041972600000000 ] - [ 0.0094982200000000, 0.0045598300000000, -0.0038436900000000 ] - [ 0.0095215300000000, 0.0045329000000000, -0.0038490200000000 ] - [ 0.0094837600000000, 0.0044710600000000, -0.0036828300000000 ] - [ 0.0095023000000000, 0.0046751100000000, -0.0038461200000000 ] - [ -0.0140752700000000, 0.0012956400000000, -0.0106291600000000 ] - [ 0.0004536700000000, -0.0025800900000000, -0.0075875000000000 ] - [ 0.0005285900000000, -0.0026735900000000, -0.0077139600000000 ] - [ 0.0005797300000000, -0.0025168600000000, -0.0075012200000000 ] - [ 0.0006102500000000, -0.0024103700000000, -0.0074925400000000 ] - [ 0.0006102000000000, -0.0025336400000000, -0.0075083100000000 ] - [ -0.0053694200000000, -0.0065975100000000, 0.0110716600000000 ] - [ -0.0006227100000000, -0.0024182200000000, 0.0074686600000000 ] - [ -0.0006017700000000, -0.0028383200000000, 0.0075520200000000 ] - [ -0.0006127000000000, -0.0024779800000000, 0.0075213000000000 ] - [ 0.0008260900000000, 0.0008898600000000, 0.0063651800000000 ] - [ -0.0004228300000000, -0.0023522200000000, 0.0076928700000000 ] - [ -0.0003603100000000, 0.0028611100000000, 0.0074448600000000 ] - [ -0.0001318200000000, 0.0021831500000000, 0.0088130400000000 ] - [ -0.0005649300000000, 0.0023319200000000, 0.0075964300000000 ] - [ -0.0005885200000000, 0.0024644900000000, 0.0075568400000000 ] - [ -0.0006385600000000, 0.0022858800000000, 0.0073138700000000 ] - [ -0.0005529100000000, 0.0023233900000000, 0.0075374100000000 ] - [ 0.0003134200000000, 0.0037285700000000, -0.0053888700000000 ] - [ 0.0010733100000000, 0.0022773800000000, -0.0068425500000000 ] - [ 0.0005450200000000, 0.0025810500000000, -0.0073855800000000 ] - [ 0.0009741600000000, 0.0024502800000000, -0.0071660400000000 ] - [ 0.0003842300000000, 0.0018393000000000, -0.0074063800000000 ] - [ 0.0005975500000000, 0.0024023600000000, -0.0074648500000000 ] - [ 0.0037482300000000, 0.0000956900000000, 0.0006636700000000 ] - [ 0.0006947500000000, 0.0002819400000000, -0.0000992100000000 ] - [ 0.0030968300000000, -0.0011793500000000, 0.0003912100000000 ] - [ 0.0032639700000000, -0.0011445100000000, 0.0004245200000000 ] - [ 0.0026092700000000, -0.0002815300000000, -0.0015680700000000 ] - [ 0.0026867800000000, -0.0001923500000000, -0.0015951000000000 ] - [ -0.0042192800000000, -0.0026147600000000, 0.0003811300000000 ] - [ -0.0028402600000000, -0.0014592800000000, -0.0006753300000000 ] - [ -0.0025119000000000, -0.0004092100000000, 0.0014128900000000 ] - [ -0.0026817200000000, -0.0000423400000000, 0.0015538200000000 ] - [ -0.0036959600000000, -0.0001756800000000, -0.0009602200000000 ] - [ -0.0037213000000000, -0.0001968100000000, -0.0009543300000000 ] - [ -0.0024604500000000, 0.0002976300000000, 0.0023429000000000 ] - [ -0.0023741100000000, 0.0002326900000000, 0.0021064800000000 ] - [ -0.0031872900000000, 0.0009928100000000, -0.0003413300000000 ] - [ -0.0032307500000000, 0.0011249000000000, -0.0004264800000000 ] - [ -0.0037203600000000, 0.0001447200000000, -0.0009254200000000 ] - [ -0.0037101500000000, 0.0001123800000000, -0.0009303600000000 ] - [ 0.0035127400000000, 0.0008065300000000, 0.0010436400000000 ] - [ 0.0037816900000000, 0.0002897400000000, 0.0010613600000000 ] - [ 0.0026257700000000, 0.0001989200000000, -0.0015888700000000 ] - [ 0.0026764000000000, 0.0002159500000000, -0.0015887800000000 ] - [ 0.0031405200000000, 0.0004530700000000, 0.0003966000000000 ] - [ 0.0032679000000000, 0.0010813700000000, 0.0003840900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0128282100000000, -0.0378112000000000, -0.0165044800000000 ] - [ -0.0042006300000000, 0.0043441700000000, 0.0037450100000000 ] - [ -0.0042398200000000, 0.0047736300000000, 0.0039188000000000 ] - [ -0.0042656200000000, 0.0045085600000000, 0.0037237500000000 ] - [ -0.0038113400000000, 0.0048118300000000, 0.0033459400000000 ] - [ -0.0042659500000000, 0.0045500300000000, 0.0037869700000000 ] - [ 0.0039664700000000, 0.0045787600000000, -0.0026441100000000 ] - [ 0.0042273900000000, 0.0045034200000000, -0.0034663000000000 ] - [ 0.0042983700000000, 0.0046379100000000, -0.0037451000000000 ] - [ 0.0042922200000000, 0.0045949300000000, -0.0036885000000000 ] - [ 0.0038943200000000, 0.0045148100000000, -0.0034610800000000 ] - [ 0.0043207500000000, 0.0044631300000000, -0.0038437000000000 ] - [ 0.0041018200000000, -0.0043069200000000, -0.0036892200000000 ] - [ 0.0039926200000000, -0.0043256400000000, -0.0041624800000000 ] - [ 0.0041836600000000, -0.0041085300000000, -0.0037738100000000 ] - [ 0.0042508100000000, -0.0044875500000000, -0.0036753000000000 ] - [ 0.0037393600000000, -0.0029211400000000, -0.0033133100000000 ] - [ 0.0042160800000000, -0.0043706800000000, -0.0037453300000000 ] - [ -0.0041628300000000, -0.0044617500000000, 0.0038419600000000 ] - [ -0.0043028400000000, -0.0043758200000000, 0.0038932300000000 ] - [ -0.0042993600000000, -0.0047345900000000, 0.0036334400000000 ] - [ -0.0043794600000000, -0.0047127900000000, 0.0034922200000000 ] - [ -0.0042157400000000, -0.0044469800000000, 0.0037565200000000 ] - [ -0.0042812400000000, -0.0045014000000000, 0.0036739600000000 ] - [ 0.0018928800000000, -0.0091562800000000, 0.0017854400000000 ] - [ 0.0001783400000000, -0.0095573100000000, 0.0009440200000000 ] - [ 0.0002923800000000, -0.0097328100000000, 0.0014604000000000 ] - [ 0.0002715900000000, -0.0096222100000000, 0.0012326600000000 ] - [ 0.0005395100000000, -0.0097191100000000, 0.0012583100000000 ] - [ 0.0002421400000000, -0.0096264000000000, 0.0013025100000000 ] - [ -0.0137410800000000, 0.0106902700000000, 0.0178916200000000 ] - [ -0.0002979700000000, -0.0096147000000000, -0.0011287100000000 ] - [ 0.0021263100000000, -0.0014030300000000, -0.0038299900000000 ] - [ -0.0003239200000000, -0.0096956300000000, -0.0011498600000000 ] - [ 0.0001149800000000, -0.0092915200000000, -0.0016518300000000 ] - [ -0.0002622500000000, -0.0096124900000000, -0.0012703700000000 ] - [ -0.0001581700000000, 0.0094794300000000, -0.0009417700000000 ] - [ -0.0002777400000000, 0.0095199400000000, -0.0013890600000000 ] - [ -0.0002210700000000, 0.0097785400000000, -0.0012875500000000 ] - [ -0.0002734700000000, 0.0096479700000000, -0.0012880200000000 ] - [ -0.0003141200000000, 0.0098839600000000, -0.0009686400000000 ] - [ -0.0002968100000000, 0.0097203300000000, -0.0011583100000000 ] - [ 0.0002395900000000, 0.0095100900000000, 0.0016959100000000 ] - [ 0.0002271000000000, 0.0096740900000000, 0.0011492200000000 ] - [ 0.0009041500000000, 0.0104275400000000, 0.0010541900000000 ] - [ 0.0003012500000000, 0.0097026900000000, 0.0011226000000000 ] - [ 0.0006926000000000, 0.0091893100000000, 0.0008682900000000 ] - [ 0.0002907300000000, 0.0096962000000000, 0.0011541400000000 ] - [ 0.0078627000000000, -0.0048090700000000, -0.0046333600000000 ] - [ 0.0097052400000000, -0.0047162900000000, -0.0038299900000000 ] - [ 0.0095174400000000, -0.0045545100000000, -0.0039652400000000 ] - [ 0.0095648900000000, -0.0045327100000000, -0.0038388900000000 ] - [ 0.0091658300000000, -0.0045070100000000, -0.0039732800000000 ] - [ 0.0094237800000000, -0.0045133900000000, -0.0039072400000000 ] - [ -0.0130737800000000, -0.0052054000000000, 0.0003465400000000 ] - [ -0.0095207000000000, -0.0045350900000000, 0.0040856900000000 ] - [ -0.0092688900000000, -0.0045251400000000, 0.0041310800000000 ] - [ -0.0095585000000000, -0.0045284600000000, 0.0038525900000000 ] - [ -0.0095503100000000, -0.0044665600000000, 0.0039284000000000 ] - [ -0.0095395100000000, -0.0045159200000000, 0.0038670400000000 ] - [ -0.0092213800000000, 0.0043055200000000, 0.0038696900000000 ] - [ -0.0092896100000000, 0.0042615900000000, 0.0039634900000000 ] - [ -0.0099986700000000, 0.0047261600000000, 0.0038937900000000 ] - [ -0.0096310400000000, 0.0045302000000000, 0.0033547800000000 ] - [ -0.0095640100000000, 0.0046595100000000, 0.0037744800000000 ] - [ -0.0095311400000000, 0.0046388900000000, 0.0037616400000000 ] - [ 0.0093524800000000, 0.0044394800000000, -0.0033794100000000 ] - [ 0.0097526200000000, 0.0049737700000000, -0.0048811800000000 ] - [ 0.0095008500000000, 0.0045373900000000, -0.0038680100000000 ] - [ 0.0095229700000000, 0.0045008900000000, -0.0037491500000000 ] - [ 0.0095532000000000, 0.0046780100000000, -0.0037753900000000 ] - [ 0.0094584300000000, 0.0046518500000000, -0.0038239600000000 ] - [ 0.0003335200000000, 0.0022081000000000, -0.0065333700000000 ] - [ 0.0004541800000000, -0.0024367700000000, -0.0075934100000000 ] - [ -0.0001169000000000, -0.0022939100000000, -0.0082998500000000 ] - [ 0.0006186800000000, -0.0024510400000000, -0.0074804200000000 ] - [ 0.0005695900000000, -0.0028488800000000, -0.0076076900000000 ] - [ 0.0005460400000000, -0.0025928400000000, -0.0076806700000000 ] - [ 0.0013143600000000, -0.0023721400000000, 0.0074168200000000 ] - [ -0.0007249700000000, -0.0023397500000000, 0.0071881500000000 ] - [ -0.0008483500000000, -0.0036820300000000, 0.0080797700000000 ] - [ -0.0006913600000000, -0.0025494400000000, 0.0074888700000000 ] - [ -0.0032364100000000, 0.0022781400000000, 0.0108471700000000 ] - [ -0.0004950200000000, -0.0024363200000000, 0.0076478100000000 ] - [ -0.0010632300000000, 0.0031043400000000, 0.0077674900000000 ] - [ -0.0005286300000000, 0.0022245200000000, 0.0087212000000000 ] - [ -0.0004844400000000, 0.0023691000000000, 0.0076475100000000 ] - [ -0.0006005400000000, 0.0024374000000000, 0.0074467200000000 ] - [ -0.0006288900000000, 0.0022914400000000, 0.0073147800000000 ] - [ -0.0004824900000000, 0.0022954000000000, 0.0075271700000000 ] - [ -0.0004589200000000, 0.0037612400000000, -0.0050775900000000 ] - [ 0.0004869000000000, 0.0022807600000000, -0.0076727100000000 ] - [ 0.0005518900000000, 0.0026355100000000, -0.0072228900000000 ] - [ 0.0007903500000000, 0.0025941100000000, -0.0070349300000000 ] - [ 0.0003473600000000, 0.0008634300000000, -0.0074796400000000 ] - [ 0.0006060400000000, 0.0023186200000000, -0.0073319500000000 ] - [ 0.0033365000000000, -0.0001004800000000, 0.0009541400000000 ] - [ 0.0031193300000000, 0.0000291200000000, 0.0006739900000000 ] - [ 0.0027741900000000, -0.0013579300000000, 0.0002716800000000 ] - [ 0.0033909500000000, -0.0011823100000000, 0.0004389000000000 ] - [ 0.0027328900000000, -0.0003956200000000, -0.0015517800000000 ] - [ 0.0026243900000000, -0.0003329000000000, -0.0016237800000000 ] - [ -0.0015368600000000, 0.0016932600000000, -0.0023609800000000 ] - [ -0.0030302400000000, -0.0012328200000000, -0.0005835200000000 ] - [ -0.0026394700000000, -0.0001014000000000, 0.0015059000000000 ] - [ -0.0027329600000000, -0.0000934700000000, 0.0015475300000000 ] - [ -0.0036555800000000, -0.0002841200000000, -0.0009891500000000 ] - [ -0.0037381400000000, -0.0002622400000000, -0.0009758000000000 ] - [ -0.0025599900000000, 0.0004528100000000, 0.0019430900000000 ] - [ -0.0024949100000000, 0.0003622400000000, 0.0019123100000000 ] - [ -0.0029522100000000, 0.0009202100000000, -0.0000438400000000 ] - [ -0.0032862800000000, 0.0010799000000000, -0.0004139900000000 ] - [ -0.0037299400000000, 0.0000143800000000, -0.0009007900000000 ] - [ -0.0036881300000000, 0.0000598000000000, -0.0008947000000000 ] - [ 0.0036226000000000, 0.0006236900000000, 0.0011559800000000 ] - [ 0.0038125400000000, 0.0002791100000000, 0.0010610100000000 ] - [ 0.0026151700000000, 0.0001150200000000, -0.0015625100000000 ] - [ 0.0026877500000000, 0.0001454700000000, -0.0015716000000000 ] - [ 0.0032621900000000, 0.0007270000000000, 0.0002850800000000 ] - [ 0.0031403400000000, 0.0010835400000000, 0.0004861700000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0218348700000000, 0.0469916300000000, 0.0248373300000000 ] - [ -0.0043023700000000, 0.0046420100000000, 0.0037295500000000 ] - [ -0.0042657600000000, 0.0041856000000000, 0.0035517700000000 ] - [ -0.0042501700000000, 0.0044523900000000, 0.0037639000000000 ] - [ -0.0047106000000000, 0.0042237300000000, 0.0041388200000000 ] - [ -0.0042532300000000, 0.0044938200000000, 0.0036923500000000 ] - [ 0.0045509400000000, 0.0044907000000000, -0.0048154300000000 ] - [ 0.0042912800000000, 0.0045393400000000, -0.0040104700000000 ] - [ 0.0042048100000000, 0.0043495200000000, -0.0037296600000000 ] - [ 0.0042103600000000, 0.0043921500000000, -0.0037858300000000 ] - [ 0.0046452500000000, 0.0044265800000000, -0.0040169000000000 ] - [ 0.0041951800000000, 0.0044989500000000, -0.0036445700000000 ] - [ 0.0044117400000000, -0.0047294000000000, -0.0037840800000000 ] - [ 0.0045235900000000, -0.0047142500000000, -0.0033238100000000 ] - [ 0.0043326900000000, -0.0048523500000000, -0.0037154200000000 ] - [ 0.0042655700000000, -0.0044746400000000, -0.0038121400000000 ] - [ 0.0047687000000000, -0.0060695300000000, -0.0041764400000000 ] - [ 0.0042858800000000, -0.0046155200000000, -0.0037294300000000 ] - [ -0.0043504000000000, -0.0044962700000000, 0.0036474500000000 ] - [ -0.0042143400000000, -0.0045841600000000, 0.0035946900000000 ] - [ -0.0042028900000000, -0.0042542700000000, 0.0038414100000000 ] - [ -0.0041224800000000, -0.0042753700000000, 0.0039821500000000 ] - [ -0.0043015800000000, -0.0045933100000000, 0.0037223500000000 ] - [ -0.0042381300000000, -0.0045427900000000, 0.0038047400000000 ] - [ -0.0013207100000000, -0.0100881200000000, 0.0006424700000000 ] - [ 0.0003668500000000, -0.0097213700000000, 0.0014735600000000 ] - [ 0.0002440600000000, -0.0095320500000000, 0.0009501200000000 ] - [ 0.0002659800000000, -0.0096429300000000, 0.0011758000000000 ] - [ 0.0000056600000000, -0.0095946200000000, 0.0011576800000000 ] - [ 0.0003034500000000, -0.0096909600000000, 0.0011132500000000 ] - [ 0.0136331900000000, -0.0303440800000000, -0.0210599700000000 ] - [ -0.0002403900000000, -0.0096505400000000, -0.0012791800000000 ] - [ -0.0026394000000000, -0.0177415000000000, 0.0013744800000000 ] - [ -0.0002215800000000, -0.0096227800000000, -0.0012647600000000 ] - [ -0.0006602800000000, -0.0099775200000000, -0.0007688300000000 ] - [ -0.0002846100000000, -0.0096675900000000, -0.0011496300000000 ] - [ -0.0003865400000000, 0.0098334100000000, -0.0014678700000000 ] - [ -0.0002680300000000, 0.0097974600000000, -0.0010280000000000 ] - [ -0.0003158100000000, 0.0094869500000000, -0.0011253100000000 ] - [ -0.0002637600000000, 0.0096169300000000, -0.0011223600000000 ] - [ -0.0002350300000000, 0.0093975100000000, -0.0014496500000000 ] - [ -0.0002506900000000, 0.0095606100000000, -0.0012612400000000 ] - [ 0.0003133300000000, 0.0097591800000000, 0.0007179700000000 ] - [ 0.0003194200000000, 0.0096066000000000, 0.0012698700000000 ] - [ -0.0003590500000000, 0.0088782700000000, 0.0013777300000000 ] - [ 0.0002443400000000, 0.0096156200000000, 0.0012923800000000 ] - [ -0.0001695900000000, 0.0100907200000000, 0.0015649000000000 ] - [ 0.0002485100000000, 0.0095696600000000, 0.0012538800000000 ] - [ 0.0111290800000000, -0.0043903400000000, -0.0030562700000000 ] - [ 0.0093150600000000, -0.0044881100000000, -0.0038598600000000 ] - [ 0.0094903700000000, -0.0046122800000000, -0.0037272800000000 ] - [ 0.0094428600000000, -0.0046328700000000, -0.0038526800000000 ] - [ 0.0098772500000000, -0.0046159300000000, -0.0037110400000000 ] - [ 0.0096114700000000, -0.0046056000000000, -0.0037841500000000 ] - [ -0.0059625200000000, -0.0039554900000000, 0.0073028400000000 ] - [ -0.0094845000000000, -0.0046269700000000, 0.0036109600000000 ] - [ -0.0097630700000000, -0.0045919500000000, 0.0035592300000000 ] - [ -0.0094751500000000, -0.0045889200000000, 0.0038350900000000 ] - [ -0.0094666200000000, -0.0047356200000000, 0.0037625500000000 ] - [ -0.0094793400000000, -0.0046865200000000, 0.0038223300000000 ] - [ -0.0098224000000000, 0.0048139300000000, 0.0038195800000000 ] - [ -0.0097456700000000, 0.0048593900000000, 0.0037246200000000 ] - [ -0.0090148400000000, 0.0044409100000000, 0.0037994400000000 ] - [ -0.0093760200000000, 0.0046352400000000, 0.0043311200000000 ] - [ -0.0094547200000000, 0.0045431000000000, 0.0039141500000000 ] - [ -0.0094871800000000, 0.0045638900000000, 0.0039275500000000 ] - [ 0.0096624200000000, 0.0047526800000000, -0.0043070300000000 ] - [ 0.0092667700000000, 0.0042320200000000, -0.0028161800000000 ] - [ 0.0095329200000000, 0.0045792500000000, -0.0038208700000000 ] - [ 0.0095110200000000, 0.0046155200000000, -0.0039385300000000 ] - [ 0.0094540100000000, 0.0044885600000000, -0.0039174900000000 ] - [ 0.0095487200000000, 0.0045142000000000, -0.0038681100000000 ] - [ 0.0008020300000000, -0.0071211300000000, -0.0085535300000000 ] - [ 0.0006920200000000, -0.0024806800000000, -0.0074895500000000 ] - [ 0.0012592400000000, -0.0025922900000000, -0.0067787500000000 ] - [ 0.0005261300000000, -0.0024326400000000, -0.0075910800000000 ] - [ 0.0005679900000000, -0.0020244100000000, -0.0074871700000000 ] - [ 0.0005944400000000, -0.0022825800000000, -0.0074095900000000 ] - [ -0.0024055600000000, -0.0023833800000000, 0.0076246400000000 ] - [ -0.0004160100000000, -0.0025344900000000, 0.0078989600000000 ] - [ -0.0002995300000000, -0.0012437400000000, 0.0070079600000000 ] - [ -0.0004541500000000, -0.0023659700000000, 0.0075915300000000 ] - [ 0.0021515600000000, -0.0072097500000000, 0.0041469900000000 ] - [ -0.0006495800000000, -0.0024482700000000, 0.0074251700000000 ] - [ -0.0000809500000000, 0.0017761000000000, 0.0073232600000000 ] - [ -0.0006087500000000, 0.0026449700000000, 0.0063859900000000 ] - [ -0.0006594200000000, 0.0025145000000000, 0.0074278500000000 ] - [ -0.0005446100000000, 0.0024479500000000, 0.0076256200000000 ] - [ -0.0005114200000000, 0.0026211300000000, 0.0077684300000000 ] - [ -0.0006613100000000, 0.0026179200000000, 0.0075535200000000 ] - [ 0.0016054000000000, 0.0011107600000000, -0.0099959500000000 ] - [ 0.0006565500000000, 0.0026007700000000, -0.0073976000000000 ] - [ 0.0005896300000000, 0.0022883500000000, -0.0078562900000000 ] - [ 0.0003534800000000, 0.0023232500000000, -0.0080462700000000 ] - [ 0.0007945000000000, 0.0040092400000000, -0.0076174700000000 ] - [ 0.0005348600000000, 0.0025551100000000, -0.0077568500000000 ] - [ 0.0040924200000000, -0.0002433400000000, 0.0009271400000000 ] - [ 0.0043118000000000, -0.0003749700000000, 0.0012098200000000 ] - [ 0.0036471900000000, -0.0008484900000000, 0.0005994100000000 ] - [ 0.0030365100000000, -0.0010221000000000, 0.0004337900000000 ] - [ 0.0025733500000000, -0.0000655800000000, -0.0016385400000000 ] - [ 0.0026827500000000, -0.0001282800000000, -0.0015665500000000 ] - [ -0.0049422900000000, -0.0039694700000000, 0.0015501700000000 ] - [ -0.0033943600000000, -0.0009751100000000, -0.0002922100000000 ] - [ -0.0026668400000000, -0.0003606800000000, 0.0016830100000000 ] - [ -0.0025751800000000, -0.0003645400000000, 0.0016423900000000 ] - [ -0.0037686600000000, -0.0000611900000000, -0.0008948900000000 ] - [ -0.0036870300000000, -0.0000826900000000, -0.0009078800000000 ] - [ -0.0027465800000000, 0.0000073600000000, 0.0012489100000000 ] - [ -0.0028106400000000, 0.0000975600000000, 0.0012824300000000 ] - [ -0.0034707400000000, 0.0012844000000000, -0.0008259400000000 ] - [ -0.0031404200000000, 0.0011254100000000, -0.0004588800000000 ] - [ -0.0036939900000000, 0.0003296200000000, -0.0009821800000000 ] - [ -0.0037373400000000, 0.0002844900000000, -0.0009886200000000 ] - [ 0.0038009700000000, -0.0002732300000000, 0.0007292000000000 ] - [ 0.0036131000000000, 0.0000663800000000, 0.0008224300000000 ] - [ 0.0026913100000000, 0.0003452700000000, -0.0016269100000000 ] - [ 0.0026199000000000, 0.0003146600000000, -0.0016184000000000 ] - [ 0.0031635400000000, 0.0014718300000000, 0.0005870100000000 ] - [ 0.0032862800000000, 0.0011204200000000, 0.0003859700000000 ]- atom: 1 displacement: [ -0.0009583929313035, 0.0000000000000000, 0.0099539682031453 ] forces: - [ 0.0119031800000000, -0.0170956300000000, -0.0589026200000000 ] - [ -0.0042337800000000, 0.0044961800000000, 0.0037602600000000 ] - [ -0.0039482500000000, 0.0040457300000000, 0.0028598900000000 ] - [ -0.0042413500000000, 0.0045282600000000, 0.0037824200000000 ] - [ -0.0040921400000000, 0.0046920000000000, 0.0028483900000000 ] - [ -0.0042498000000000, 0.0045023100000000, 0.0037774600000000 ] - [ 0.0039208900000000, 0.0042061300000000, -0.0037903200000000 ] - [ 0.0042915300000000, 0.0046269300000000, -0.0039888700000000 ] - [ 0.0042497200000000, 0.0045044400000000, -0.0038483900000000 ] - [ 0.0042252300000000, 0.0044483100000000, -0.0037925200000000 ] - [ 0.0038102400000000, 0.0033779200000000, -0.0038132000000000 ] - [ 0.0040044300000000, 0.0042067900000000, -0.0040192400000000 ] - [ 0.0044844600000000, -0.0044619000000000, -0.0041485000000000 ] - [ 0.0046499100000000, -0.0049151900000000, -0.0029689200000000 ] - [ 0.0042635700000000, -0.0045025000000000, -0.0036653000000000 ] - [ 0.0042440600000000, -0.0044117500000000, -0.0037858700000000 ] - [ 0.0045679500000000, -0.0040195900000000, -0.0041208600000000 ] - [ 0.0042382700000000, -0.0044984400000000, -0.0037036400000000 ] - [ -0.0044104700000000, -0.0045718200000000, 0.0044162900000000 ] - [ -0.0041602400000000, -0.0046334800000000, 0.0037432500000000 ] - [ -0.0042275200000000, -0.0043931300000000, 0.0036866800000000 ] - [ -0.0041763500000000, -0.0042610600000000, 0.0038467800000000 ] - [ -0.0042496000000000, -0.0045354600000000, 0.0037590600000000 ] - [ -0.0042435800000000, -0.0044589200000000, 0.0037942500000000 ] - [ 0.0004213500000000, -0.0080422600000000, 0.0026687800000000 ] - [ 0.0005384400000000, -0.0098973300000000, 0.0015034700000000 ] - [ 0.0002361800000000, -0.0096842800000000, 0.0011591500000000 ] - [ 0.0002426800000000, -0.0096237100000000, 0.0012359300000000 ] - [ 0.0007283600000000, -0.0096324600000000, 0.0007510000000000 ] - [ 0.0002980900000000, -0.0096913600000000, 0.0011496300000000 ] - [ -0.0232404700000000, 0.0129813000000000, 0.0393828000000000 ] - [ -0.0002218200000000, -0.0096863400000000, -0.0012088800000000 ] - [ 0.0000880500000000, -0.0122410100000000, -0.0011961100000000 ] - [ -0.0002477600000000, -0.0096764900000000, -0.0013213500000000 ] - [ -0.0006939900000000, -0.0095476700000000, -0.0005876700000000 ] - [ -0.0002598500000000, -0.0096365500000000, -0.0012361000000000 ] - [ 0.0003136800000000, 0.0103552400000000, -0.0017527900000000 ] - [ -0.0002708200000000, 0.0097601100000000, -0.0010286400000000 ] - [ -0.0003089400000000, 0.0095950800000000, -0.0011267700000000 ] - [ -0.0002847000000000, 0.0096278700000000, -0.0010580900000000 ] - [ -0.0002723100000000, 0.0098463000000000, -0.0010090700000000 ] - [ -0.0002341000000000, 0.0095468200000000, -0.0012425400000000 ] - [ 0.0002502000000000, 0.0091973700000000, 0.0011887700000000 ] - [ 0.0003255300000000, 0.0096176700000000, 0.0011919200000000 ] - [ 0.0002426300000000, 0.0098871600000000, 0.0011366900000000 ] - [ 0.0002631300000000, 0.0096409100000000, 0.0012119300000000 ] - [ -0.0004148800000000, 0.0090546000000000, 0.0025983600000000 ] - [ 0.0001519100000000, 0.0095574600000000, 0.0013003900000000 ] - [ 0.0096696900000000, -0.0050383400000000, -0.0037792800000000 ] - [ 0.0094488200000000, -0.0045762100000000, -0.0039173400000000 ] - [ 0.0095311200000000, -0.0046179800000000, -0.0037821700000000 ] - [ 0.0094687900000000, -0.0045889100000000, -0.0039018200000000 ] - [ 0.0093854700000000, -0.0043905000000000, -0.0037730400000000 ] - [ 0.0090047600000000, -0.0044422700000000, -0.0040871200000000 ] - [ -0.0038573400000000, -0.0044895600000000, 0.0104650400000000 ] - [ -0.0095069900000000, -0.0047209600000000, 0.0038797700000000 ] - [ -0.0096796500000000, -0.0045061800000000, 0.0036686600000000 ] - [ -0.0095014100000000, -0.0045406900000000, 0.0038774600000000 ] - [ -0.0095234900000000, -0.0046443900000000, 0.0038152100000000 ] - [ -0.0094974600000000, -0.0047019500000000, 0.0038794000000000 ] - [ -0.0087972700000000, 0.0041549500000000, 0.0039910700000000 ] - [ -0.0093157600000000, 0.0043723000000000, 0.0039174000000000 ] - [ -0.0093085500000000, 0.0045823400000000, 0.0038292800000000 ] - [ -0.0092389300000000, 0.0045793600000000, 0.0040345800000000 ] - [ -0.0095446300000000, 0.0045634800000000, 0.0037425200000000 ] - [ -0.0094723200000000, 0.0046065400000000, 0.0038854100000000 ] - [ 0.0097825400000000, 0.0046379100000000, -0.0039791700000000 ] - [ 0.0091205300000000, 0.0039381100000000, -0.0024349700000000 ] - [ 0.0095127800000000, 0.0045781800000000, -0.0037982600000000 ] - [ 0.0094843400000000, 0.0046193800000000, -0.0038860400000000 ] - [ 0.0096807600000000, 0.0044518300000000, -0.0035755700000000 ] - [ 0.0094804900000000, 0.0045766100000000, -0.0038296800000000 ] - [ 0.0044931500000000, -0.0058415100000000, -0.0030293700000000 ] - [ 0.0004341100000000, -0.0020834100000000, -0.0074560300000000 ] - [ 0.0008528600000000, -0.0025134600000000, -0.0071888100000000 ] - [ 0.0005585200000000, -0.0025100600000000, -0.0076551400000000 ] - [ 0.0007448800000000, -0.0021599500000000, -0.0072390700000000 ] - [ 0.0005726300000000, -0.0023461600000000, -0.0075613800000000 ] - [ -0.0031435600000000, -0.0020289400000000, 0.0121470500000000 ] - [ -0.0004487400000000, -0.0024213600000000, 0.0077661100000000 ] - [ -0.0004818700000000, -0.0024049800000000, 0.0073992300000000 ] - [ -0.0005122500000000, -0.0024619300000000, 0.0076851000000000 ] - [ 0.0011747500000000, 0.0005127700000000, 0.0077823100000000 ] - [ -0.0002504700000000, -0.0022085300000000, 0.0080296000000000 ] - [ -0.0005060200000000, 0.0023705100000000, 0.0073334600000000 ] - [ -0.0007802000000000, 0.0029951800000000, 0.0056197700000000 ] - [ -0.0006125000000000, 0.0023714600000000, 0.0073925900000000 ] - [ -0.0005200700000000, 0.0023446300000000, 0.0075391800000000 ] - [ -0.0009901900000000, 0.0022166300000000, 0.0071569700000000 ] - [ -0.0006083000000000, 0.0026610100000000, 0.0076310400000000 ] - [ -0.0024825300000000, 0.0066878800000000, -0.0035104600000000 ] - [ 0.0006334300000000, 0.0027525200000000, -0.0078733600000000 ] - [ 0.0005737000000000, 0.0024276300000000, -0.0074671400000000 ] - [ 0.0003917500000000, 0.0022379800000000, -0.0077771900000000 ] - [ 0.0003997500000000, 0.0023530300000000, -0.0071261800000000 ] - [ 0.0005227000000000, 0.0024570800000000, -0.0076507500000000 ] - [ 0.0036350400000000, -0.0001626300000000, 0.0011775700000000 ] - [ 0.0044196100000000, -0.0004134700000000, 0.0012966900000000 ] - [ 0.0033474500000000, -0.0010909900000000, 0.0004785600000000 ] - [ 0.0031246000000000, -0.0011206800000000, 0.0004444100000000 ] - [ 0.0026677600000000, -0.0002245900000000, -0.0014717300000000 ] - [ 0.0026357000000000, -0.0001777100000000, -0.0015915000000000 ] - [ -0.0044323900000000, -0.0028132700000000, 0.0005402000000000 ] - [ -0.0034168800000000, -0.0008082500000000, -0.0001042700000000 ] - [ -0.0026130600000000, -0.0005689800000000, 0.0013749200000000 ] - [ -0.0026044100000000, -0.0004346800000000, 0.0016362400000000 ] - [ -0.0037553400000000, -0.0001364500000000, -0.0009765600000000 ] - [ -0.0036778300000000, -0.0001661200000000, -0.0009214900000000 ] - [ -0.0029546200000000, 0.0003508900000000, 0.0014849900000000 ] - [ -0.0025776600000000, 0.0004328400000000, 0.0010728000000000 ] - [ -0.0033041700000000, 0.0010716400000000, -0.0005396000000000 ] - [ -0.0031671100000000, 0.0010475500000000, -0.0004434500000000 ] - [ -0.0038157100000000, 0.0001806700000000, -0.0009713800000000 ] - [ -0.0036197400000000, 0.0001515000000000, -0.0009557200000000 ] - [ 0.0039181800000000, -0.0004437100000000, 0.0007516800000000 ] - [ 0.0035413200000000, 0.0001252600000000, 0.0009456000000000 ] - [ 0.0027078000000000, 0.0002044200000000, -0.0016121500000000 ] - [ 0.0026088400000000, 0.0002267300000000, -0.0016135200000000 ] - [ 0.0035668600000000, 0.0015925300000000, -0.0000438000000000 ] - [ 0.0031529100000000, 0.0011818700000000, 0.0004153200000000 ]- atom: 1 displacement: [ 0.0009583929313035, 0.0000000000000000, -0.0099539682031453 ] forces: - [ -0.0216689500000000, 0.0273872900000000, 0.0674824400000000 ] - [ -0.0042671700000000, 0.0044904300000000, 0.0037171000000000 ] - [ -0.0045666100000000, 0.0049211000000000, 0.0046299100000000 ] - [ -0.0042745000000000, 0.0044326900000000, 0.0037057400000000 ] - [ -0.0044202200000000, 0.0043288900000000, 0.0046464800000000 ] - [ -0.0042691700000000, 0.0045407700000000, 0.0037022200000000 ] - [ 0.0045964200000000, 0.0048315300000000, -0.0036768400000000 ] - [ 0.0042286800000000, 0.0044165800000000, -0.0034928800000000 ] - [ 0.0042507100000000, 0.0044800400000000, -0.0036264100000000 ] - [ 0.0042763200000000, 0.0045372300000000, -0.0036830800000000 ] - [ 0.0046961600000000, 0.0055950400000000, -0.0036795400000000 ] - [ 0.0045126300000000, 0.0047545300000000, -0.0034683900000000 ] - [ 0.0040320900000000, -0.0045860600000000, -0.0033295100000000 ] - [ 0.0038726500000000, -0.0041314300000000, -0.0045039400000000 ] - [ 0.0042523700000000, -0.0044587700000000, -0.0038227500000000 ] - [ 0.0042720500000000, -0.0045493700000000, -0.0037025000000000 ] - [ 0.0039380400000000, -0.0049773300000000, -0.0033611500000000 ] - [ 0.0042643000000000, -0.0044893500000000, -0.0037713200000000 ] - [ -0.0041038700000000, -0.0043963300000000, 0.0030846400000000 ] - [ -0.0043542400000000, -0.0043279600000000, 0.0037426000000000 ] - [ -0.0042733500000000, -0.0045909300000000, 0.0037894800000000 ] - [ -0.0043244500000000, -0.0047242400000000, 0.0036292700000000 ] - [ -0.0042703800000000, -0.0045097600000000, 0.0037219800000000 ] - [ -0.0042753400000000, -0.0045850500000000, 0.0036851800000000 ] - [ 0.0001453200000000, -0.0112015400000000, -0.0002139700000000 ] - [ 0.0000114800000000, -0.0093845200000000, 0.0009193200000000 ] - [ 0.0003026400000000, -0.0095776100000000, 0.0012476800000000 ] - [ 0.0002948600000000, -0.0096416600000000, 0.0011728000000000 ] - [ -0.0001823500000000, -0.0096869800000000, 0.0016663000000000 ] - [ 0.0002482900000000, -0.0096272300000000, 0.0012666100000000 ] - [ 0.0236881800000000, -0.0334939700000000, -0.0431496500000000 ] - [ -0.0003148200000000, -0.0095785500000000, -0.0012006700000000 ] - [ -0.0006585900000000, -0.0070972100000000, -0.0011891000000000 ] - [ -0.0002978800000000, -0.0096416500000000, -0.0010935300000000 ] - [ 0.0001447800000000, -0.0097375800000000, -0.0018294700000000 ] - [ -0.0002873400000000, -0.0096438600000000, -0.0011836800000000 ] - [ -0.0008499100000000, 0.0089734000000000, -0.0006786000000000 ] - [ -0.0002753200000000, 0.0095584100000000, -0.0013836400000000 ] - [ -0.0002274900000000, 0.0096669400000000, -0.0012827100000000 ] - [ -0.0002526000000000, 0.0096362100000000, -0.0013500300000000 ] - [ -0.0002722400000000, 0.0094338800000000, -0.0014116400000000 ] - [ -0.0003126800000000, 0.0097323800000000, -0.0011776400000000 ] - [ 0.0002953200000000, 0.0100816900000000, 0.0012255900000000 ] - [ 0.0002228100000000, 0.0096620300000000, 0.0012290600000000 ] - [ 0.0002982600000000, 0.0094200200000000, 0.0012779300000000 ] - [ 0.0002820800000000, 0.0096765700000000, 0.0012037400000000 ] - [ 0.0009481000000000, 0.0102187500000000, -0.0001766600000000 ] - [ 0.0003879200000000, 0.0097050700000000, 0.0011081700000000 ] - [ 0.0093539500000000, -0.0041504500000000, -0.0039127300000000 ] - [ 0.0095678200000000, -0.0046255000000000, -0.0037720300000000 ] - [ 0.0094747600000000, -0.0045474100000000, -0.0039092300000000 ] - [ 0.0095379700000000, -0.0045775600000000, -0.0037907000000000 ] - [ 0.0096425000000000, -0.0047302200000000, -0.0039195100000000 ] - [ 0.0100375400000000, -0.0046817700000000, -0.0036069900000000 ] - [ -0.0150442100000000, -0.0046587800000000, -0.0027110300000000 ] - [ -0.0094978600000000, -0.0044454700000000, 0.0038153400000000 ] - [ -0.0093548600000000, -0.0046114800000000, 0.0040180300000000 ] - [ -0.0095319000000000, -0.0045773000000000, 0.0038111000000000 ] - [ -0.0094912400000000, -0.0045569500000000, 0.0038768900000000 ] - [ -0.0095203800000000, -0.0045008600000000, 0.0038107700000000 ] - [ -0.0102586900000000, 0.0049740300000000, 0.0037032600000000 ] - [ -0.0097190700000000, 0.0047469000000000, 0.0037711800000000 ] - [ -0.0096963600000000, 0.0045822700000000, 0.0038625200000000 ] - [ -0.0097659500000000, 0.0045865400000000, 0.0036585200000000 ] - [ -0.0094744500000000, 0.0046388500000000, 0.0039462000000000 ] - [ -0.0095453000000000, 0.0045955100000000, 0.0038041300000000 ] - [ 0.0092325800000000, 0.0045582000000000, -0.0037167800000000 ] - [ 0.0098915900000000, 0.0052508900000000, -0.0052250500000000 ] - [ 0.0095214700000000, 0.0045393000000000, -0.0038903200000000 ] - [ 0.0095492000000000, 0.0044980500000000, -0.0038028200000000 ] - [ 0.0093285800000000, 0.0047132900000000, -0.0041140900000000 ] - [ 0.0095262300000000, 0.0045882200000000, -0.0038618900000000 ] - [ -0.0031951900000000, 0.0008488500000000, -0.0118530400000000 ] - [ 0.0007043200000000, -0.0028291800000000, -0.0076314400000000 ] - [ 0.0002941700000000, -0.0023707600000000, -0.0078786500000000 ] - [ 0.0005854300000000, -0.0023732800000000, -0.0074185100000000 ] - [ 0.0003863500000000, -0.0027164300000000, -0.0078557800000000 ] - [ 0.0005671400000000, -0.0025264100000000, -0.0075291000000000 ] - [ 0.0020370800000000, -0.0027848000000000, 0.0028565100000000 ] - [ -0.0006904400000000, -0.0024521900000000, 0.0073267400000000 ] - [ -0.0006597100000000, -0.0025008900000000, 0.0076780200000000 ] - [ -0.0006311500000000, -0.0024520400000000, 0.0073979700000000 ] - [ -0.0023303600000000, -0.0054026000000000, 0.0072708300000000 ] - [ -0.0008946100000000, -0.0026764800000000, 0.0070406300000000 ] - [ -0.0006195300000000, 0.0025017500000000, 0.0077613100000000 ] - [ -0.0003554100000000, 0.0018862500000000, 0.0094562900000000 ] - [ -0.0005336000000000, 0.0025132300000000, 0.0076809500000000 ] - [ -0.0006238300000000, 0.0025402300000000, 0.0075344700000000 ] - [ -0.0001588700000000, 0.0026991600000000, 0.0079255700000000 ] - [ -0.0005354800000000, 0.0022562300000000, 0.0074515000000000 ] - [ 0.0036353200000000, -0.0018109300000000, -0.0115860400000000 ] - [ 0.0005101600000000, 0.0021337200000000, -0.0071979100000000 ] - [ 0.0005730800000000, 0.0024842900000000, -0.0076213800000000 ] - [ 0.0007499500000000, 0.0026779700000000, -0.0073086500000000 ] - [ 0.0007433500000000, 0.0025314200000000, -0.0079652100000000 ] - [ 0.0006169300000000, 0.0024186400000000, -0.0074406800000000 ] - [ 0.0037882900000000, -0.0001863600000000, 0.0007032500000000 ] - [ 0.0030118500000000, 0.0000691400000000, 0.0005889100000000 ] - [ 0.0030819200000000, -0.0011121000000000, 0.0003960000000000 ] - [ 0.0033004500000000, -0.0010835600000000, 0.0004284400000000 ] - [ 0.0026393500000000, -0.0002348000000000, -0.0017182400000000 ] - [ 0.0026728900000000, -0.0002813400000000, -0.0015993200000000 ] - [ -0.0020209100000000, 0.0005627800000000, -0.0013944700000000 ] - [ -0.0030106800000000, -0.0013955800000000, -0.0007657800000000 ] - [ -0.0026936900000000, 0.0001074700000000, 0.0018131100000000 ] - [ -0.0027018900000000, -0.0000264500000000, 0.0015547900000000 ] - [ -0.0036695400000000, -0.0002074900000000, -0.0009072400000000 ] - [ -0.0037469400000000, -0.0001778100000000, -0.0009615400000000 ] - [ -0.0023486600000000, 0.0001060800000000, 0.0017114400000000 ] - [ -0.0027301600000000, 0.0000267000000000, 0.0021125600000000 ] - [ -0.0031238500000000, 0.0011344700000000, -0.0003360500000000 ] - [ -0.0032586700000000, 0.0011572600000000, -0.0004298500000000 ] - [ -0.0036101000000000, 0.0001656400000000, -0.0009119100000000 ] - [ -0.0038042400000000, 0.0001946700000000, -0.0009278900000000 ] - [ 0.0035092600000000, 0.0007841900000000, 0.0011317900000000 ] - [ 0.0038803200000000, 0.0002214900000000, 0.0009393100000000 ] - [ 0.0025999200000000, 0.0002566500000000, -0.0015778600000000 ] - [ 0.0026979700000000, 0.0002341700000000, -0.0015763600000000 ] - [ 0.0028620500000000, 0.0006160100000000, 0.0009142400000000 ] - [ 0.0032730700000000, 0.0010222200000000, 0.0004585600000000 ]- atom: 25 displacement: [ 0.0099992140782013, 0.0000000000000000, 0.0001253707234587 ] forces: - [ -0.0052753500000000, 0.0061093300000000, 0.0038049700000000 ] - [ -0.0041101000000000, 0.0043967200000000, 0.0040171600000000 ] - [ -0.0046740500000000, 0.0047479800000000, 0.0041550200000000 ] - [ -0.0042247700000000, 0.0044514100000000, 0.0037709500000000 ] - [ -0.0042352100000000, 0.0045493500000000, 0.0037085900000000 ] - [ -0.0042509200000000, 0.0045249100000000, 0.0037147100000000 ] - [ 0.0249603700000000, 0.0180940200000000, -0.0249867500000000 ] - [ 0.0043861900000000, 0.0045493700000000, -0.0036802400000000 ] - [ 0.0043534600000000, 0.0041143800000000, -0.0041396800000000 ] - [ 0.0042480900000000, 0.0044829200000000, -0.0037240100000000 ] - [ 0.0025162100000000, 0.0021531200000000, -0.0035272400000000 ] - [ 0.0042822900000000, 0.0045308900000000, -0.0037177500000000 ] - [ 0.0040902700000000, -0.0044067700000000, -0.0031804700000000 ] - [ 0.0042746500000000, -0.0045284500000000, -0.0037354100000000 ] - [ 0.0041189500000000, -0.0044344800000000, -0.0037970100000000 ] - [ 0.0042429100000000, -0.0044867200000000, -0.0037595600000000 ] - [ 0.0042748200000000, -0.0045288300000000, -0.0037322200000000 ] - [ 0.0042888800000000, -0.0045154900000000, -0.0036950600000000 ] - [ -0.0039883200000000, -0.0049129200000000, 0.0031103800000000 ] - [ -0.0041691100000000, -0.0044997000000000, 0.0036338900000000 ] - [ -0.0043711200000000, -0.0044627800000000, 0.0037030800000000 ] - [ -0.0041616700000000, -0.0044466300000000, 0.0037976100000000 ] - [ -0.0045280000000000, -0.0051401600000000, 0.0036891200000000 ] - [ -0.0042724400000000, -0.0045491800000000, 0.0037289700000000 ] - [ -0.0373311100000000, -0.0094061400000000, 0.0177585100000000 ] - [ 0.0003979900000000, -0.0097280600000000, 0.0013061500000000 ] - [ 0.0008113300000000, -0.0109828700000000, 0.0006360000000000 ] - [ 0.0002884400000000, -0.0096318900000000, 0.0011698600000000 ] - [ 0.0008198400000000, -0.0105445400000000, 0.0001259700000000 ] - [ 0.0002917200000000, -0.0096821300000000, 0.0012344300000000 ] - [ 0.0004362100000000, -0.0096278700000000, -0.0012729500000000 ] - [ -0.0002457400000000, -0.0096372300000000, -0.0011867000000000 ] - [ 0.0004165800000000, -0.0104619700000000, -0.0001360000000000 ] - [ -0.0002496900000000, -0.0096876800000000, -0.0012254500000000 ] - [ -0.0003357500000000, -0.0097585000000000, -0.0010880000000000 ] - [ -0.0002745300000000, -0.0096367500000000, -0.0011902400000000 ] - [ -0.0012845600000000, 0.0100630500000000, 0.0001516500000000 ] - [ 0.0003116400000000, 0.0099411500000000, -0.0012884200000000 ] - [ -0.0008003400000000, 0.0094772300000000, -0.0004503500000000 ] - [ -0.0002159300000000, 0.0095864500000000, -0.0011211800000000 ] - [ 0.0000341000000000, 0.0094751900000000, -0.0013721600000000 ] - [ -0.0002636200000000, 0.0096169600000000, -0.0012173500000000 ] - [ 0.0007541400000000, 0.0091982000000000, 0.0008294400000000 ] - [ 0.0002954900000000, 0.0097100000000000, 0.0012188200000000 ] - [ 0.0003907500000000, 0.0096660400000000, 0.0011285300000000 ] - [ 0.0002830400000000, 0.0096513100000000, 0.0012188100000000 ] - [ 0.0001042800000000, 0.0094008400000000, 0.0014400400000000 ] - [ 0.0002828300000000, 0.0096257200000000, 0.0012020300000000 ] - [ 0.0095054000000000, -0.0047814200000000, -0.0042423100000000 ] - [ 0.0096182100000000, -0.0045211600000000, -0.0037742200000000 ] - [ 0.0094779500000000, -0.0046042700000000, -0.0038372700000000 ] - [ 0.0095018600000000, -0.0046110200000000, -0.0038499400000000 ] - [ 0.0091342300000000, -0.0045151800000000, -0.0042503800000000 ] - [ 0.0095568200000000, -0.0045300400000000, -0.0038473800000000 ] - [ -0.0065294500000000, -0.0067766500000000, 0.0054212700000000 ] - [ -0.0075657800000000, -0.0036183300000000, 0.0031737100000000 ] - [ -0.0099632900000000, -0.0044792800000000, 0.0033488200000000 ] - [ -0.0094507800000000, -0.0046052900000000, 0.0037839400000000 ] - [ -0.0094799200000000, -0.0046183600000000, 0.0037923600000000 ] - [ -0.0095380500000000, -0.0046136500000000, 0.0038651800000000 ] - [ -0.0094368400000000, 0.0045442600000000, 0.0038888400000000 ] - [ -0.0095954200000000, 0.0044409300000000, 0.0036145300000000 ] - [ -0.0092996500000000, 0.0045121900000000, 0.0034894000000000 ] - [ -0.0093349900000000, 0.0045925900000000, 0.0040519600000000 ] - [ -0.0095781300000000, 0.0045918400000000, 0.0038068100000000 ] - [ -0.0095242000000000, 0.0045847400000000, 0.0038448400000000 ] - [ 0.0096860000000000, 0.0045232200000000, -0.0031803500000000 ] - [ 0.0084398800000000, 0.0040926600000000, -0.0038171700000000 ] - [ 0.0093253400000000, 0.0046523600000000, -0.0039464300000000 ] - [ 0.0096186200000000, 0.0046085700000000, -0.0039428300000000 ] - [ 0.0095635600000000, 0.0046327200000000, -0.0039144900000000 ] - [ 0.0095273600000000, 0.0045333100000000, -0.0037584400000000 ] - [ 0.0103804300000000, -0.0115211300000000, -0.0122734100000000 ] - [ 0.0002185100000000, -0.0023263300000000, -0.0082209300000000 ] - [ 0.0000773500000000, 0.0007902000000000, -0.0053914800000000 ] - [ 0.0004759100000000, -0.0023904400000000, -0.0076140000000000 ] - [ 0.0000999800000000, -0.0017704000000000, -0.0069247300000000 ] - [ 0.0005842200000000, -0.0024366700000000, -0.0075127900000000 ] - [ -0.0039883300000000, -0.0034306600000000, 0.0067224600000000 ] - [ -0.0007344600000000, -0.0024632800000000, 0.0072972400000000 ] - [ -0.0005381300000000, -0.0021703900000000, 0.0074727800000000 ] - [ -0.0005714700000000, -0.0024250600000000, 0.0075260600000000 ] - [ 0.0002335100000000, -0.0027496400000000, 0.0085447700000000 ] - [ -0.0006580000000000, -0.0024564800000000, 0.0074493800000000 ] - [ 0.0014475700000000, 0.0026805700000000, 0.0081678100000000 ] - [ -0.0007931700000000, 0.0026223500000000, 0.0075494600000000 ] - [ 0.0001211400000000, 0.0024133100000000, 0.0075767200000000 ] - [ -0.0005589800000000, 0.0024394200000000, 0.0076190000000000 ] - [ -0.0007330100000000, 0.0027656400000000, 0.0077791700000000 ] - [ -0.0006508000000000, 0.0024832600000000, 0.0074469200000000 ] - [ 0.0005342300000000, 0.0029263500000000, -0.0075134400000000 ] - [ 0.0006624200000000, 0.0025041400000000, -0.0072505800000000 ] - [ 0.0004607500000000, 0.0023273200000000, -0.0076356000000000 ] - [ 0.0005484800000000, 0.0023617300000000, -0.0077518300000000 ] - [ 0.0006521700000000, 0.0025168000000000, -0.0074425000000000 ] - [ 0.0005879800000000, 0.0024780100000000, -0.0075589800000000 ] - [ 0.0038460500000000, -0.0001851900000000, 0.0009028400000000 ] - [ 0.0036613000000000, -0.0002003500000000, 0.0009009700000000 ] - [ 0.0033213100000000, -0.0010405400000000, 0.0003878800000000 ] - [ 0.0031654800000000, -0.0010426600000000, 0.0004017900000000 ] - [ 0.0025585100000000, -0.0001025900000000, -0.0015110100000000 ] - [ 0.0026887100000000, -0.0002110100000000, -0.0016095300000000 ] - [ -0.0031673400000000, -0.0012421200000000, -0.0004496700000000 ] - [ -0.0035893000000000, -0.0009926300000000, -0.0003553300000000 ] - [ 0.0003756300000000, -0.0026383000000000, 0.0031697400000000 ] - [ -0.0026863800000000, -0.0003209400000000, 0.0015428100000000 ] - [ -0.0037514000000000, -0.0000838600000000, -0.0009638900000000 ] - [ -0.0037216800000000, -0.0001268100000000, -0.0009320500000000 ] - [ -0.0024773000000000, 0.0003174700000000, 0.0013467600000000 ] - [ -0.0027396300000000, 0.0002732300000000, 0.0015107600000000 ] - [ -0.0032098300000000, 0.0010586700000000, -0.0004770900000000 ] - [ -0.0032684100000000, 0.0010196700000000, -0.0004112500000000 ] - [ -0.0037242000000000, 0.0002351500000000, -0.0009255200000000 ] - [ -0.0037245900000000, 0.0001995000000000, -0.0009494700000000 ] - [ 0.0065094900000000, 0.0005254600000000, 0.0048602900000000 ] - [ 0.0038869000000000, 0.0001707800000000, 0.0010065800000000 ] - [ 0.0026890700000000, 0.0003109300000000, -0.0015360300000000 ] - [ 0.0026331100000000, 0.0002783200000000, -0.0015851000000000 ] - [ 0.0032315900000000, 0.0012485500000000, 0.0003510100000000 ] - [ 0.0032827400000000, 0.0009271500000000, 0.0005120300000000 ]- atom: 25 displacement: [ -0.0099992140782013, 0.0000000000000000, -0.0001253707234587 ] forces: - [ -0.0032209500000000, 0.0028822700000000, 0.0036894400000000 ] - [ -0.0043959000000000, 0.0045921300000000, 0.0034528300000000 ] - [ -0.0038402300000000, 0.0042132400000000, 0.0033319000000000 ] - [ -0.0042915400000000, 0.0045105400000000, 0.0037159900000000 ] - [ -0.0042855700000000, 0.0044949100000000, 0.0037716100000000 ] - [ -0.0042687700000000, 0.0045190000000000, 0.0037646300000000 ] - [ -0.0164659500000000, -0.0087880500000000, 0.0171169800000000 ] - [ 0.0041337300000000, 0.0044938500000000, -0.0037977200000000 ] - [ 0.0041489200000000, 0.0048786500000000, -0.0033323500000000 ] - [ 0.0042540900000000, 0.0045039500000000, -0.0037503000000000 ] - [ 0.0059996400000000, 0.0068531800000000, -0.0039415500000000 ] - [ 0.0042335900000000, 0.0044301300000000, -0.0037699000000000 ] - [ 0.0044172000000000, -0.0046414500000000, -0.0043042100000000 ] - [ 0.0042438700000000, -0.0045139500000000, -0.0037473500000000 ] - [ 0.0043956000000000, -0.0045268200000000, -0.0036905200000000 ] - [ 0.0042732900000000, -0.0044747500000000, -0.0037279400000000 ] - [ 0.0042252600000000, -0.0044555900000000, -0.0037419600000000 ] - [ 0.0042124400000000, -0.0044702900000000, -0.0037805300000000 ] - [ -0.0045329100000000, -0.0040594300000000, 0.0043920400000000 ] - [ -0.0043483000000000, -0.0044587400000000, 0.0038513500000000 ] - [ -0.0041318700000000, -0.0045241700000000, 0.0037718000000000 ] - [ -0.0043424300000000, -0.0045403600000000, 0.0036774100000000 ] - [ -0.0039869400000000, -0.0038809600000000, 0.0037988500000000 ] - [ -0.0042465400000000, -0.0044942600000000, 0.0037503100000000 ] - [ 0.0381193000000000, -0.0100763900000000, -0.0150082900000000 ] - [ 0.0001465800000000, -0.0095515300000000, 0.0011119000000000 ] - [ -0.0002768300000000, -0.0082788100000000, 0.0017774700000000 ] - [ 0.0002488200000000, -0.0096327600000000, 0.0012391700000000 ] - [ -0.0002813100000000, -0.0087752500000000, 0.0023010100000000 ] - [ 0.0002536800000000, -0.0096354600000000, 0.0011805800000000 ] - [ -0.0009709700000000, -0.0096380100000000, -0.0011417400000000 ] - [ -0.0002912600000000, -0.0096275800000000, -0.0012209800000000 ] - [ -0.0009621300000000, -0.0088583000000000, -0.0022775400000000 ] - [ -0.0002961000000000, -0.0096301000000000, -0.0011893800000000 ] - [ -0.0002095600000000, -0.0095218900000000, -0.0013349300000000 ] - [ -0.0002723400000000, -0.0096430500000000, -0.0012299800000000 ] - [ 0.0007453100000000, 0.0092696600000000, -0.0025768800000000 ] - [ -0.0008575900000000, 0.0093778500000000, -0.0011234800000000 ] - [ 0.0002455400000000, 0.0097773600000000, -0.0019820700000000 ] - [ -0.0003217100000000, 0.0096790400000000, -0.0012885500000000 ] - [ -0.0005837400000000, 0.0098047800000000, -0.0010411300000000 ] - [ -0.0002837400000000, 0.0096639800000000, -0.0012024200000000 ] - [ -0.0002098100000000, 0.0100843200000000, 0.0015978200000000 ] - [ 0.0002508700000000, 0.0095693200000000, 0.0012013500000000 ] - [ 0.0001553900000000, 0.0096520300000000, 0.0012881100000000 ] - [ 0.0002628200000000, 0.0096674200000000, 0.0011962600000000 ] - [ 0.0004358900000000, 0.0098592300000000, 0.0009682200000000 ] - [ 0.0002548500000000, 0.0096399000000000, 0.0012066400000000 ] - [ 0.0095140000000000, -0.0044249900000000, -0.0034559700000000 ] - [ 0.0093996000000000, -0.0046804100000000, -0.0039166200000000 ] - [ 0.0095302300000000, -0.0045615900000000, -0.0038541900000000 ] - [ 0.0095053800000000, -0.0045539700000000, -0.0038406400000000 ] - [ 0.0099052800000000, -0.0046028000000000, -0.0034323200000000 ] - [ 0.0094751400000000, -0.0045870700000000, -0.0038411300000000 ] - [ -0.0124766300000000, -0.0023938100000000, 0.0022717100000000 ] - [ -0.0114861200000000, -0.0055782200000000, 0.0045423300000000 ] - [ -0.0090689600000000, -0.0046393700000000, 0.0043391700000000 ] - [ -0.0095839800000000, -0.0045117200000000, 0.0039037900000000 ] - [ -0.0095393500000000, -0.0045844400000000, 0.0038979300000000 ] - [ -0.0094795000000000, -0.0045881700000000, 0.0038233900000000 ] - [ -0.0095949100000000, 0.0045729100000000, 0.0038016500000000 ] - [ -0.0094382200000000, 0.0046767600000000, 0.0040755100000000 ] - [ -0.0097082200000000, 0.0046496900000000, 0.0042025100000000 ] - [ -0.0096722100000000, 0.0045728500000000, 0.0036406700000000 ] - [ -0.0094368600000000, 0.0046101500000000, 0.0038847800000000 ] - [ -0.0094938700000000, 0.0046178000000000, 0.0038447700000000 ] - [ 0.0093070900000000, 0.0046838800000000, -0.0045484600000000 ] - [ 0.0105686600000000, 0.0051010300000000, -0.0038685100000000 ] - [ 0.0097099800000000, 0.0044610500000000, -0.0037438300000000 ] - [ 0.0094149000000000, 0.0045077800000000, -0.0037448700000000 ] - [ 0.0094417500000000, 0.0045324900000000, -0.0037777900000000 ] - [ 0.0094793700000000, 0.0046327300000000, -0.0039347400000000 ] - [ -0.0092841000000000, 0.0064980400000000, -0.0028670000000000 ] - [ 0.0009389900000000, -0.0025909000000000, -0.0068510800000000 ] - [ 0.0010671700000000, -0.0056917800000000, -0.0096907300000000 ] - [ 0.0006696500000000, -0.0024947200000000, -0.0074562700000000 ] - [ 0.0010457500000000, -0.0031085800000000, -0.0081749500000000 ] - [ 0.0005560800000000, -0.0024386200000000, -0.0075769000000000 ] - [ 0.0028340300000000, -0.0014310000000000, 0.0083720300000000 ] - [ -0.0004056600000000, -0.0024116700000000, 0.0077926800000000 ] - [ -0.0006076300000000, -0.0027454500000000, 0.0076089000000000 ] - [ -0.0005729200000000, -0.0024917700000000, 0.0075551400000000 ] - [ -0.0013916900000000, -0.0021332000000000, 0.0065202800000000 ] - [ -0.0004857200000000, -0.0024283100000000, 0.0076249800000000 ] - [ -0.0026007200000000, 0.0021604900000000, 0.0069665400000000 ] - [ -0.0003445200000000, 0.0022475700000000, 0.0075488400000000 ] - [ -0.0012579200000000, 0.0024537700000000, 0.0075009300000000 ] - [ -0.0005856800000000, 0.0024444100000000, 0.0074539100000000 ] - [ -0.0004090400000000, 0.0021494700000000, 0.0073006600000000 ] - [ -0.0004923900000000, 0.0024303400000000, 0.0076356800000000 ] - [ 0.0006076800000000, 0.0019569800000000, -0.0075666200000000 ] - [ 0.0004821800000000, 0.0023798000000000, -0.0078238400000000 ] - [ 0.0006862500000000, 0.0025930800000000, -0.0074461200000000 ] - [ 0.0005986600000000, 0.0025533000000000, -0.0073289600000000 ] - [ 0.0004805000000000, 0.0023591700000000, -0.0076515800000000 ] - [ 0.0005520000000000, 0.0023950300000000, -0.0075304600000000 ] - [ 0.0035758500000000, -0.0001546600000000, 0.0009851900000000 ] - [ 0.0037630000000000, -0.0001434700000000, 0.0009824400000000 ] - [ 0.0031041200000000, -0.0011668400000000, 0.0004865100000000 ] - [ 0.0032610200000000, -0.0011625800000000, 0.0004718400000000 ] - [ 0.0027502500000000, -0.0003602300000000, -0.0016807900000000 ] - [ 0.0026182500000000, -0.0002499600000000, -0.0015801000000000 ] - [ -0.0032623600000000, -0.0009634500000000, -0.0004216600000000 ] - [ -0.0028355900000000, -0.0012120600000000, -0.0005182100000000 ] - [ -0.0057561900000000, 0.0022530100000000, -0.0000159700000000 ] - [ -0.0026305700000000, -0.0001418400000000, 0.0016459800000000 ] - [ -0.0036732500000000, -0.0002618400000000, -0.0009192100000000 ] - [ -0.0037029600000000, -0.0002184300000000, -0.0009518000000000 ] - [ -0.0028315900000000, 0.0001438400000000, 0.0018440100000000 ] - [ -0.0025668200000000, 0.0001869600000000, 0.0016802400000000 ] - [ -0.0032155900000000, 0.0011466200000000, -0.0003971200000000 ] - [ -0.0031579300000000, 0.0011858700000000, -0.0004616200000000 ] - [ -0.0036997800000000, 0.0001085200000000, -0.0009586700000000 ] - [ -0.0037002500000000, 0.0001445700000000, -0.0009335700000000 ] - [ 0.0009574200000000, -0.0001591000000000, -0.0028967900000000 ] - [ 0.0035377700000000, 0.0001736800000000, 0.0008775700000000 ] - [ 0.0026169300000000, 0.0001488000000000, -0.0016537200000000 ] - [ 0.0026755000000000, 0.0001814900000000, -0.0016050100000000 ] - [ 0.0031931600000000, 0.0009547800000000, 0.0005233400000000 ] - [ 0.0031444000000000, 0.0012795600000000, 0.0003600000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0041203100000000, 0.0049391900000000, 0.0053288800000000 ] - [ -0.0043794800000000, 0.0045740200000000, 0.0034692800000000 ] - [ -0.0043153700000000, 0.0044147900000000, 0.0037629700000000 ] - [ -0.0043635500000000, 0.0045129100000000, 0.0037014900000000 ] - [ -0.0044564200000000, 0.0044209300000000, 0.0036657600000000 ] - [ -0.0043057900000000, 0.0045321100000000, 0.0037442100000000 ] - [ 0.0176429700000000, 0.0252545200000000, -0.0261963100000000 ] - [ 0.0041815600000000, 0.0045387300000000, -0.0036932000000000 ] - [ 0.0045349600000000, 0.0048341500000000, -0.0038039700000000 ] - [ 0.0042622700000000, 0.0045208300000000, -0.0037397400000000 ] - [ 0.0049530600000000, 0.0125793000000000, -0.0011152800000000 ] - [ 0.0042291100000000, 0.0044445000000000, -0.0037290300000000 ] - [ 0.0042602400000000, -0.0046979300000000, -0.0030493800000000 ] - [ 0.0043108500000000, -0.0046596700000000, -0.0036350600000000 ] - [ 0.0043020200000000, -0.0043345900000000, -0.0037764700000000 ] - [ 0.0042394300000000, -0.0044654200000000, -0.0037499400000000 ] - [ 0.0041296400000000, -0.0042504600000000, -0.0035425500000000 ] - [ 0.0041771100000000, -0.0044136100000000, -0.0038375400000000 ] - [ -0.0043274600000000, -0.0049322200000000, 0.0043183800000000 ] - [ -0.0042490200000000, -0.0044177900000000, 0.0038189300000000 ] - [ -0.0047385800000000, -0.0046276600000000, 0.0041369900000000 ] - [ -0.0042387800000000, -0.0044613800000000, 0.0037603600000000 ] - [ -0.0036983400000000, -0.0037452800000000, 0.0035578100000000 ] - [ -0.0042534400000000, -0.0044787100000000, 0.0037581100000000 ] - [ 0.0000763400000000, -0.0815249800000000, 0.0098873800000000 ] - [ 0.0001865900000000, -0.0096353700000000, 0.0011419900000000 ] - [ -0.0006319100000000, -0.0099516000000000, 0.0020179400000000 ] - [ 0.0002452200000000, -0.0096119100000000, 0.0012169800000000 ] - [ -0.0011008500000000, -0.0099820800000000, 0.0036360200000000 ] - [ 0.0002736600000000, -0.0096380700000000, 0.0011696500000000 ] - [ 0.0005375200000000, -0.0095370000000000, -0.0017827100000000 ] - [ -0.0002412700000000, -0.0095976500000000, -0.0011106300000000 ] - [ -0.0002780700000000, -0.0095576400000000, -0.0018124400000000 ] - [ -0.0002680000000000, -0.0096249400000000, -0.0012609400000000 ] - [ -0.0001533600000000, -0.0097991100000000, -0.0013643800000000 ] - [ -0.0002763300000000, -0.0096392100000000, -0.0012414100000000 ] - [ 0.0001225400000000, 0.0102407700000000, -0.0013150500000000 ] - [ 0.0000096200000000, 0.0097563300000000, -0.0012504900000000 ] - [ -0.0004255400000000, 0.0114610400000000, -0.0006257600000000 ] - [ -0.0003145700000000, 0.0096881100000000, -0.0012068100000000 ] - [ -0.0004469900000000, 0.0091876100000000, -0.0006435600000000 ] - [ -0.0002970100000000, 0.0096920600000000, -0.0012102600000000 ] - [ 0.0007158600000000, 0.0092798200000000, 0.0011441800000000 ] - [ 0.0002033900000000, 0.0096765300000000, 0.0012193300000000 ] - [ 0.0002646100000000, 0.0096250000000000, 0.0012501800000000 ] - [ 0.0002809400000000, 0.0096935800000000, 0.0011915700000000 ] - [ 0.0004972800000000, 0.0090705400000000, 0.0011172700000000 ] - [ 0.0002752600000000, 0.0095820100000000, 0.0012431200000000 ] - [ 0.0092923900000000, -0.0045952500000000, -0.0038567500000000 ] - [ 0.0096235600000000, -0.0046891400000000, -0.0036649000000000 ] - [ 0.0096146200000000, -0.0045573400000000, -0.0037566400000000 ] - [ 0.0095171400000000, -0.0045425100000000, -0.0038324000000000 ] - [ 0.0103903500000000, -0.0048013200000000, -0.0029701200000000 ] - [ 0.0094007400000000, -0.0045821600000000, -0.0037836000000000 ] - [ -0.0127181300000000, -0.0035647200000000, 0.0013927900000000 ] - [ -0.0091506100000000, -0.0046676600000000, 0.0033103400000000 ] - [ -0.0095302500000000, -0.0047901800000000, 0.0041672800000000 ] - [ -0.0095833800000000, -0.0044827400000000, 0.0037748100000000 ] - [ -0.0096428400000000, -0.0045979400000000, 0.0038994100000000 ] - [ -0.0094546300000000, -0.0045878700000000, 0.0037746700000000 ] - [ -0.0092311900000000, 0.0045668800000000, 0.0043352500000000 ] - [ -0.0095887900000000, 0.0045913200000000, 0.0041862500000000 ] - [ -0.0095643600000000, 0.0047636700000000, 0.0041484800000000 ] - [ -0.0094991100000000, 0.0045409100000000, 0.0038586900000000 ] - [ -0.0093968200000000, 0.0046267500000000, 0.0039458300000000 ] - [ -0.0094989000000000, 0.0046337900000000, 0.0038620000000000 ] - [ 0.0101883100000000, 0.0055252000000000, -0.0032114300000000 ] - [ 0.0097595300000000, 0.0044561900000000, -0.0037765100000000 ] - [ 0.0095371600000000, 0.0045702200000000, -0.0036977800000000 ] - [ 0.0094885100000000, 0.0045206600000000, -0.0039220200000000 ] - [ 0.0093111900000000, 0.0045402500000000, -0.0039487900000000 ] - [ 0.0094432800000000, 0.0046057600000000, -0.0040535700000000 ] - [ -0.0084576000000000, 0.0295634100000000, 0.0041403700000000 ] - [ 0.0008810300000000, -0.0025854300000000, -0.0071283100000000 ] - [ 0.0018137500000000, 0.0008487400000000, -0.0081469000000000 ] - [ 0.0007489700000000, -0.0025486700000000, -0.0073815900000000 ] - [ 0.0013696800000000, -0.0025829800000000, -0.0085960000000000 ] - [ 0.0005628100000000, -0.0024908000000000, -0.0075310600000000 ] - [ -0.0015068300000000, -0.0019388400000000, 0.0064863300000000 ] - [ -0.0006130700000000, -0.0025159900000000, 0.0075512400000000 ] - [ -0.0007511900000000, -0.0024952700000000, 0.0074741300000000 ] - [ -0.0005665600000000, -0.0025185800000000, 0.0075729900000000 ] - [ -0.0026888800000000, -0.0018521300000000, 0.0060236200000000 ] - [ -0.0004965100000000, -0.0024462000000000, 0.0075602500000000 ] - [ -0.0000691400000000, 0.0043588200000000, 0.0060076700000000 ] - [ -0.0007527500000000, 0.0024672100000000, 0.0074444500000000 ] - [ -0.0012011500000000, 0.0026907700000000, 0.0079636800000000 ] - [ -0.0005385700000000, 0.0023498900000000, 0.0075099100000000 ] - [ -0.0005644800000000, 0.0032593500000000, 0.0074184400000000 ] - [ -0.0004179400000000, 0.0023484300000000, 0.0077431200000000 ] - [ -0.0000772400000000, 0.0029435500000000, -0.0084888200000000 ] - [ 0.0006107200000000, 0.0024471400000000, -0.0078366200000000 ] - [ 0.0001012800000000, 0.0022994500000000, -0.0077001700000000 ] - [ 0.0005830200000000, 0.0024287300000000, -0.0076086900000000 ] - [ 0.0002732600000000, 0.0025013300000000, -0.0076351200000000 ] - [ 0.0005457200000000, 0.0023468600000000, -0.0075286400000000 ] - [ 0.0037899000000000, -0.0006637500000000, 0.0008284500000000 ] - [ 0.0037699000000000, -0.0001116300000000, 0.0010275300000000 ] - [ 0.0032259700000000, -0.0010579100000000, 0.0003640300000000 ] - [ 0.0032399800000000, -0.0011726900000000, 0.0004911800000000 ] - [ 0.0029523100000000, -0.0005444300000000, -0.0019464000000000 ] - [ 0.0025803800000000, -0.0002705500000000, -0.0015549700000000 ] - [ -0.0032324100000000, -0.0007325800000000, -0.0001615400000000 ] - [ -0.0031080100000000, -0.0008512400000000, -0.0004112800000000 ] - [ -0.0048917500000000, 0.0008968900000000, 0.0010120700000000 ] - [ -0.0023291100000000, -0.0001326400000000, 0.0017907100000000 ] - [ -0.0037916500000000, -0.0002427800000000, -0.0009278400000000 ] - [ -0.0036553000000000, -0.0002447300000000, -0.0009605100000000 ] - [ -0.0024192400000000, 0.0004722600000000, 0.0012242200000000 ] - [ -0.0027306200000000, 0.0003120300000000, 0.0015885300000000 ] - [ -0.0031178300000000, 0.0010840000000000, -0.0005448700000000 ] - [ -0.0032425700000000, 0.0010612700000000, -0.0004516300000000 ] - [ -0.0036706600000000, 0.0001086500000000, -0.0009718400000000 ] - [ -0.0036976900000000, 0.0001484900000000, -0.0009264700000000 ] - [ 0.0041485100000000, -0.0000921600000000, 0.0018709400000000 ] - [ 0.0039926100000000, 0.0000741200000000, 0.0008935900000000 ] - [ 0.0025969700000000, 0.0001490400000000, -0.0015833800000000 ] - [ 0.0027061800000000, 0.0001683300000000, -0.0016263100000000 ] - [ 0.0030430700000000, 0.0011776800000000, 0.0005274300000000 ] - [ 0.0033133600000000, 0.0011677400000000, 0.0003869300000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0043833300000000, 0.0040079100000000, 0.0021299500000000 ] - [ -0.0041211100000000, 0.0044105800000000, 0.0040093700000000 ] - [ -0.0041916000000000, 0.0045398800000000, 0.0037200800000000 ] - [ -0.0041523700000000, 0.0044489600000000, 0.0037864100000000 ] - [ -0.0040632800000000, 0.0046223600000000, 0.0038108300000000 ] - [ -0.0042132200000000, 0.0045119000000000, 0.0037350100000000 ] - [ -0.0086870500000000, -0.0157788600000000, 0.0179486200000000 ] - [ 0.0043372900000000, 0.0045034500000000, -0.0037866500000000 ] - [ 0.0039652800000000, 0.0041489100000000, -0.0036683000000000 ] - [ 0.0042401100000000, 0.0044663300000000, -0.0037347300000000 ] - [ 0.0035245300000000, -0.0037572700000000, -0.0064209100000000 ] - [ 0.0042876000000000, 0.0045179400000000, -0.0037586800000000 ] - [ 0.0042548000000000, -0.0043434600000000, -0.0044380100000000 ] - [ 0.0042041200000000, -0.0043815700000000, -0.0038478400000000 ] - [ 0.0042136800000000, -0.0046256100000000, -0.0037129200000000 ] - [ 0.0042767500000000, -0.0044959200000000, -0.0037379100000000 ] - [ 0.0043726200000000, -0.0047362500000000, -0.0039335200000000 ] - [ 0.0043252900000000, -0.0045727400000000, -0.0036370600000000 ] - [ -0.0041875500000000, -0.0040301000000000, 0.0031618600000000 ] - [ -0.0042664400000000, -0.0045439300000000, 0.0036687800000000 ] - [ -0.0037718900000000, -0.0043778800000000, 0.0033414800000000 ] - [ -0.0042674600000000, -0.0045282500000000, 0.0037128400000000 ] - [ -0.0048147900000000, -0.0052940300000000, 0.0039194600000000 ] - [ -0.0042658500000000, -0.0045651800000000, 0.0037208800000000 ] - [ -0.0003985400000000, 0.0635069400000000, -0.0062756900000000 ] - [ 0.0003612300000000, -0.0096448000000000, 0.0012782300000000 ] - [ 0.0011573800000000, -0.0092911400000000, 0.0004052800000000 ] - [ 0.0002921800000000, -0.0096539500000000, 0.0011918500000000 ] - [ 0.0016644900000000, -0.0093215900000000, -0.0012545300000000 ] - [ 0.0002714700000000, -0.0096799200000000, 0.0012464700000000 ] - [ -0.0010804300000000, -0.0097259500000000, -0.0006311600000000 ] - [ -0.0002962100000000, -0.0096676200000000, -0.0012991000000000 ] - [ -0.0002827800000000, -0.0097466000000000, -0.0006162600000000 ] - [ -0.0002787200000000, -0.0096949000000000, -0.0011541800000000 ] - [ -0.0003934300000000, -0.0094813500000000, -0.0010553100000000 ] - [ -0.0002705800000000, -0.0096407600000000, -0.0011783100000000 ] - [ -0.0006735900000000, 0.0090785700000000, -0.0011021500000000 ] - [ -0.0005549400000000, 0.0095598000000000, -0.0011636100000000 ] - [ -0.0001108700000000, 0.0078706200000000, -0.0017745600000000 ] - [ -0.0002221000000000, 0.0095774800000000, -0.0012030700000000 ] - [ -0.0001033300000000, 0.0100835000000000, -0.0017770100000000 ] - [ -0.0002500900000000, 0.0095882900000000, -0.0012091800000000 ] - [ -0.0001717900000000, 0.0100004700000000, 0.0012814300000000 ] - [ 0.0003444500000000, 0.0096034600000000, 0.0012004400000000 ] - [ 0.0002798700000000, 0.0096928000000000, 0.0011700100000000 ] - [ 0.0002646800000000, 0.0096245800000000, 0.0012235100000000 ] - [ 0.0000369700000000, 0.0102011400000000, 0.0012892100000000 ] - [ 0.0002622500000000, 0.0096834100000000, 0.0011647200000000 ] - [ 0.0097042300000000, -0.0046072500000000, -0.0038618200000000 ] - [ 0.0093901100000000, -0.0045146300000000, -0.0040276800000000 ] - [ 0.0093926800000000, -0.0046086100000000, -0.0039354800000000 ] - [ 0.0094903600000000, -0.0046230700000000, -0.0038594900000000 ] - [ 0.0086347700000000, -0.0043145900000000, -0.0047293000000000 ] - [ 0.0096355800000000, -0.0045348800000000, -0.0039048700000000 ] - [ -0.0062309000000000, -0.0056322900000000, 0.0063289200000000 ] - [ -0.0098532700000000, -0.0044845500000000, 0.0043855200000000 ] - [ -0.0095016700000000, -0.0043287200000000, 0.0035257300000000 ] - [ -0.0094501800000000, -0.0046345700000000, 0.0039131400000000 ] - [ -0.0093772400000000, -0.0046061300000000, 0.0037906100000000 ] - [ -0.0095642200000000, -0.0046147900000000, 0.0039155200000000 ] - [ -0.0098063100000000, 0.0045513000000000, 0.0033494800000000 ] - [ -0.0094439400000000, 0.0045250300000000, 0.0035000900000000 ] - [ -0.0094470800000000, 0.0043993700000000, 0.0035364400000000 ] - [ -0.0095049300000000, 0.0046220300000000, 0.0038284400000000 ] - [ -0.0096201600000000, 0.0045757800000000, 0.0037444700000000 ] - [ -0.0095191600000000, 0.0045687500000000, 0.0038275700000000 ] - [ 0.0088121000000000, 0.0036494500000000, -0.0044819100000000 ] - [ 0.0092521500000000, 0.0047471900000000, -0.0039145000000000 ] - [ 0.0094990700000000, 0.0045444700000000, -0.0039890300000000 ] - [ 0.0095452700000000, 0.0045957300000000, -0.0037663600000000 ] - [ 0.0096977600000000, 0.0046271700000000, -0.0037412100000000 ] - [ 0.0095645800000000, 0.0045610300000000, -0.0036381100000000 ] - [ 0.0101136100000000, -0.0360117200000000, -0.0196852000000000 ] - [ 0.0002562200000000, -0.0023281700000000, -0.0079612700000000 ] - [ -0.0006511900000000, -0.0057455700000000, -0.0069712000000000 ] - [ 0.0003957300000000, -0.0023348400000000, -0.0076897800000000 ] - [ -0.0002290500000000, -0.0023005000000000, -0.0064915000000000 ] - [ 0.0005776500000000, -0.0023840900000000, -0.0075594900000000 ] - [ 0.0004142400000000, -0.0029118900000000, 0.0086599300000000 ] - [ -0.0005247700000000, -0.0023542800000000, 0.0075399600000000 ] - [ -0.0003925900000000, -0.0024215800000000, 0.0076094300000000 ] - [ -0.0005782500000000, -0.0023970800000000, 0.0075081000000000 ] - [ 0.0015720900000000, -0.0030416000000000, 0.0090821700000000 ] - [ -0.0006492500000000, -0.0024392300000000, 0.0075120600000000 ] - [ -0.0011208500000000, 0.0004401300000000, 0.0091913700000000 ] - [ -0.0003783500000000, 0.0024084700000000, 0.0076526800000000 ] - [ 0.0000360500000000, 0.0022300400000000, 0.0071313500000000 ] - [ -0.0006061700000000, 0.0025347100000000, 0.0075626400000000 ] - [ -0.0005779900000000, 0.0016603600000000, 0.0076627900000000 ] - [ -0.0007271600000000, 0.0025664500000000, 0.0073377200000000 ] - [ 0.0012280100000000, 0.0019406700000000, -0.0065736100000000 ] - [ 0.0005329900000000, 0.0024358800000000, -0.0072340600000000 ] - [ 0.0010553000000000, 0.0026212900000000, -0.0073726600000000 ] - [ 0.0005632600000000, 0.0024890600000000, -0.0074681100000000 ] - [ 0.0008647900000000, 0.0023706800000000, -0.0074580600000000 ] - [ 0.0005947800000000, 0.0025270900000000, -0.0075607500000000 ] - [ 0.0036325500000000, 0.0003232300000000, 0.0010570500000000 ] - [ 0.0036559700000000, -0.0002323700000000, 0.0008533000000000 ] - [ 0.0031979500000000, -0.0011519700000000, 0.0005116700000000 ] - [ 0.0031866900000000, -0.0010323800000000, 0.0003818300000000 ] - [ 0.0023533900000000, 0.0000841400000000, -0.0012417900000000 ] - [ 0.0027273100000000, -0.0001900200000000, -0.0016354400000000 ] - [ -0.0031960400000000, -0.0014791400000000, -0.0007153600000000 ] - [ -0.0033169800000000, -0.0013571000000000, -0.0004602300000000 ] - [ -0.0004608200000000, -0.0013237800000000, 0.0021570300000000 ] - [ -0.0029836900000000, -0.0003256700000000, 0.0013958200000000 ] - [ -0.0036325000000000, -0.0001020700000000, -0.0009555400000000 ] - [ -0.0037700200000000, -0.0001002100000000, -0.0009231600000000 ] - [ -0.0028892100000000, -0.0000114400000000, 0.0019696800000000 ] - [ -0.0025755300000000, 0.0001472400000000, 0.0016010500000000 ] - [ -0.0033075300000000, 0.0011215800000000, -0.0003280100000000 ] - [ -0.0031834700000000, 0.0011447700000000, -0.0004209500000000 ] - [ -0.0037540800000000, 0.0002355400000000, -0.0009114500000000 ] - [ -0.0037273600000000, 0.0001958800000000, -0.0009565700000000 ] - [ 0.0032728600000000, 0.0004307400000000, -0.0000008700000000 ] - [ 0.0034296600000000, 0.0002728800000000, 0.0009931200000000 ] - [ 0.0027091600000000, 0.0003107200000000, -0.0016068500000000 ] - [ 0.0026019100000000, 0.0002915500000000, -0.0015635500000000 ] - [ 0.0033853300000000, 0.0010256100000000, 0.0003459000000000 ] - [ 0.0031121100000000, 0.0010351300000000, 0.0004865600000000 ]- atom: 25 displacement: [ -0.0009583929313035, 0.0000000000000000, 0.0099539682031453 ] forces: - [ -0.0062482700000000, 0.0048943200000000, 0.0049549300000000 ] - [ -0.0039313100000000, 0.0042348900000000, 0.0040392400000000 ] - [ -0.0042531000000000, 0.0045041400000000, 0.0032409000000000 ] - [ -0.0042274600000000, 0.0045782000000000, 0.0036856300000000 ] - [ -0.0043502300000000, 0.0047710500000000, 0.0036910500000000 ] - [ -0.0042596500000000, 0.0045499500000000, 0.0037738500000000 ] - [ -0.0167136400000000, -0.0155675700000000, 0.0370160800000000 ] - [ 0.0042550200000000, 0.0044437900000000, -0.0037478900000000 ] - [ 0.0040156400000000, 0.0049723700000000, -0.0030985400000000 ] - [ 0.0042613100000000, 0.0045551900000000, -0.0037640100000000 ] - [ 0.0054581400000000, 0.0073078500000000, -0.0036608500000000 ] - [ 0.0042253500000000, 0.0044191300000000, -0.0038638800000000 ] - [ 0.0042466800000000, -0.0042702300000000, -0.0043465400000000 ] - [ 0.0044996800000000, -0.0047021400000000, -0.0035398100000000 ] - [ 0.0043456700000000, -0.0045657900000000, -0.0036534300000000 ] - [ 0.0043625700000000, -0.0045626000000000, -0.0035860200000000 ] - [ 0.0041159500000000, -0.0042503800000000, -0.0035510200000000 ] - [ 0.0042179900000000, -0.0044391100000000, -0.0037773400000000 ] - [ -0.0048971300000000, -0.0040871300000000, 0.0051425200000000 ] - [ -0.0041530700000000, -0.0044285300000000, 0.0038618000000000 ] - [ -0.0043321800000000, -0.0049906400000000, 0.0037187900000000 ] - [ -0.0041356300000000, -0.0044384800000000, 0.0037227800000000 ] - [ -0.0041031700000000, -0.0042984000000000, 0.0036876700000000 ] - [ -0.0042196300000000, -0.0044341100000000, 0.0037480400000000 ] - [ 0.0203200700000000, -0.0022023200000000, -0.0566759600000000 ] - [ 0.0003592300000000, -0.0097003000000000, 0.0011620900000000 ] - [ -0.0008817200000000, -0.0070546700000000, 0.0021207000000000 ] - [ 0.0002931800000000, -0.0096710500000000, 0.0012502700000000 ] - [ -0.0003622900000000, -0.0087720500000000, 0.0021727100000000 ] - [ 0.0002355700000000, -0.0096442400000000, 0.0012481100000000 ] - [ 0.0007133000000000, -0.0090452200000000, -0.0006396500000000 ] - [ -0.0002889600000000, -0.0095784700000000, -0.0012049400000000 ] - [ -0.0004193800000000, -0.0090071000000000, -0.0007576400000000 ] - [ -0.0002586900000000, -0.0097513100000000, -0.0012045200000000 ] - [ -0.0001405400000000, -0.0094727400000000, -0.0014441900000000 ] - [ -0.0002529700000000, -0.0096087400000000, -0.0012644800000000 ] - [ 0.0012191400000000, 0.0095097900000000, -0.0034088800000000 ] - [ -0.0004086100000000, 0.0095877800000000, -0.0012469900000000 ] - [ 0.0005555500000000, 0.0102204100000000, -0.0018736100000000 ] - [ -0.0001927200000000, 0.0096344400000000, -0.0010074500000000 ] - [ -0.0004680700000000, 0.0102239600000000, -0.0013341300000000 ] - [ -0.0002830700000000, 0.0096418400000000, -0.0011495500000000 ] - [ -0.0001632700000000, 0.0097567200000000, 0.0011110900000000 ] - [ 0.0002800000000000, 0.0096241900000000, 0.0012799800000000 ] - [ 0.0001807800000000, 0.0096194300000000, 0.0013189500000000 ] - [ 0.0002834900000000, 0.0096759700000000, 0.0011771100000000 ] - [ 0.0005227500000000, 0.0097443800000000, 0.0009736200000000 ] - [ 0.0002646700000000, 0.0095938800000000, 0.0012310700000000 ] - [ 0.0092796100000000, -0.0050542700000000, -0.0054596200000000 ] - [ 0.0095406900000000, -0.0045108900000000, -0.0040295300000000 ] - [ 0.0094846800000000, -0.0045459500000000, -0.0039271200000000 ] - [ 0.0095165000000000, -0.0045268400000000, -0.0038853000000000 ] - [ 0.0097775600000000, -0.0045238400000000, -0.0035888600000000 ] - [ 0.0094419000000000, -0.0045795000000000, -0.0038938200000000 ] - [ -0.0088169600000000, -0.0068517400000000, 0.0029354600000000 ] - [ -0.0091906800000000, -0.0049502400000000, 0.0040424200000000 ] - [ -0.0091359500000000, -0.0044685500000000, 0.0042232500000000 ] - [ -0.0096134000000000, -0.0045731500000000, 0.0039055500000000 ] - [ -0.0095416600000000, -0.0046288700000000, 0.0038692500000000 ] - [ -0.0094838800000000, -0.0045780200000000, 0.0038851200000000 ] - [ -0.0094304000000000, 0.0044514100000000, 0.0037895400000000 ] - [ -0.0094086300000000, 0.0046605800000000, 0.0040196400000000 ] - [ -0.0099495000000000, 0.0042870600000000, 0.0036893600000000 ] - [ -0.0091433400000000, 0.0044784700000000, 0.0041350200000000 ] - [ -0.0095186900000000, 0.0046475300000000, 0.0037495500000000 ] - [ -0.0094773800000000, 0.0046185300000000, 0.0038431800000000 ] - [ 0.0094981300000000, 0.0048849200000000, -0.0034399500000000 ] - [ 0.0094168900000000, 0.0045913900000000, -0.0033602700000000 ] - [ 0.0097657600000000, 0.0046888900000000, -0.0036783700000000 ] - [ 0.0094242500000000, 0.0045521600000000, -0.0035654000000000 ] - [ 0.0095203400000000, 0.0045584300000000, -0.0037347200000000 ] - [ 0.0094517400000000, 0.0046303400000000, -0.0039102500000000 ] - [ -0.0053394200000000, 0.0089608700000000, 0.0036030400000000 ] - [ 0.0001071700000000, -0.0021566900000000, -0.0079982300000000 ] - [ 0.0022244900000000, -0.0082606300000000, -0.0106039600000000 ] - [ 0.0006297300000000, -0.0024000600000000, -0.0074879700000000 ] - [ 0.0010887600000000, -0.0034507400000000, -0.0081207600000000 ] - [ 0.0005642900000000, -0.0024772000000000, -0.0076768700000000 ] - [ -0.0001141000000000, -0.0024443700000000, 0.0122927200000000 ] - [ -0.0005292000000000, -0.0022498300000000, 0.0075087900000000 ] - [ -0.0005624200000000, -0.0028632100000000, 0.0078854800000000 ] - [ -0.0005721000000000, -0.0025549900000000, 0.0076429400000000 ] - [ -0.0014542300000000, -0.0025482800000000, 0.0072147400000000 ] - [ -0.0004845800000000, -0.0024512400000000, 0.0076967400000000 ] - [ 0.0004274900000000, 0.0032944600000000, 0.0065540800000000 ] - [ -0.0009689000000000, 0.0024894200000000, 0.0071192600000000 ] - [ -0.0013449700000000, 0.0034063200000000, 0.0075899700000000 ] - [ -0.0007603900000000, 0.0024230600000000, 0.0071266500000000 ] - [ -0.0005138800000000, 0.0016197200000000, 0.0072065100000000 ] - [ -0.0005013500000000, 0.0024110600000000, 0.0075878300000000 ] - [ 0.0003041100000000, 0.0019418800000000, -0.0073124000000000 ] - [ 0.0004247600000000, 0.0024811700000000, -0.0078744900000000 ] - [ 0.0012885800000000, 0.0029705000000000, -0.0070207100000000 ] - [ 0.0006444100000000, 0.0024911300000000, -0.0077100500000000 ] - [ 0.0005450700000000, 0.0023260800000000, -0.0074025500000000 ] - [ 0.0005158400000000, 0.0023564800000000, -0.0075346300000000 ] - [ 0.0035288200000000, 0.0004843200000000, 0.0015533200000000 ] - [ 0.0036728200000000, -0.0000537400000000, 0.0008686900000000 ] - [ 0.0030527600000000, -0.0014736600000000, 0.0007479000000000 ] - [ 0.0032535900000000, -0.0011466000000000, 0.0004611100000000 ] - [ 0.0027940300000000, -0.0003635300000000, -0.0016440700000000 ] - [ 0.0025901500000000, -0.0002894100000000, -0.0015765800000000 ] - [ -0.0031752000000000, -0.0011254100000000, -0.0004439900000000 ] - [ -0.0030842700000000, -0.0010553800000000, -0.0003087600000000 ] - [ -0.0010209700000000, -0.0009044600000000, 0.0015957200000000 ] - [ -0.0036507300000000, -0.0004777600000000, 0.0014691700000000 ] - [ -0.0035839600000000, -0.0003529300000000, -0.0008888400000000 ] - [ -0.0037282900000000, -0.0002831600000000, -0.0009352000000000 ] - [ -0.0030411800000000, 0.0002119800000000, 0.0020127000000000 ] - [ -0.0025395100000000, 0.0003117800000000, 0.0015507800000000 ] - [ -0.0032595600000000, 0.0011092300000000, -0.0003921000000000 ] - [ -0.0032321900000000, 0.0010655200000000, -0.0005387900000000 ] - [ -0.0037569200000000, 0.0000820600000000, -0.0009354900000000 ] - [ -0.0036695500000000, 0.0001150400000000, -0.0009385600000000 ] - [ 0.0073846300000000, 0.0013189500000000, 0.0045832700000000 ] - [ 0.0034162300000000, 0.0003820400000000, 0.0009062800000000 ] - [ 0.0026224000000000, 0.0000111600000000, -0.0017797800000000 ] - [ 0.0026487700000000, 0.0001500900000000, -0.0016227000000000 ] - [ 0.0033487900000000, 0.0011031600000000, 0.0004192000000000 ] - [ 0.0031156100000000, 0.0010876400000000, 0.0004088300000000 ]- atom: 25 displacement: [ 0.0009583929313035, 0.0000000000000000, -0.0099539682031453 ] forces: - [ -0.0022314100000000, 0.0040648300000000, 0.0024858100000000 ] - [ -0.0045624000000000, 0.0047439900000000, 0.0034453100000000 ] - [ -0.0042599900000000, 0.0044552100000000, 0.0042432800000000 ] - [ -0.0042880700000000, 0.0043840400000000, 0.0038017800000000 ] - [ -0.0041700700000000, 0.0042678400000000, 0.0037905400000000 ] - [ -0.0042595200000000, 0.0044939100000000, 0.0037056900000000 ] - [ 0.0261916300000000, 0.0258385300000000, -0.0459043100000000 ] - [ 0.0042651600000000, 0.0045991300000000, -0.0037296500000000 ] - [ 0.0044861000000000, 0.0040191000000000, -0.0043757300000000 ] - [ 0.0042411600000000, 0.0044328700000000, -0.0037107600000000 ] - [ 0.0030455100000000, 0.0016706000000000, -0.0038142900000000 ] - [ 0.0042910500000000, 0.0045433600000000, -0.0036247300000000 ] - [ 0.0042730500000000, -0.0047719800000000, -0.0031576600000000 ] - [ 0.0040202900000000, -0.0043435000000000, -0.0039404800000000 ] - [ 0.0041687400000000, -0.0043952100000000, -0.0038341200000000 ] - [ 0.0041537300000000, -0.0043985300000000, -0.0039011000000000 ] - [ 0.0043858400000000, -0.0047367400000000, -0.0039275100000000 ] - [ 0.0042834800000000, -0.0045461000000000, -0.0036984300000000 ] - [ -0.0036236100000000, -0.0048630500000000, 0.0023591500000000 ] - [ -0.0043618600000000, -0.0045318000000000, 0.0036267200000000 ] - [ -0.0041824900000000, -0.0040098100000000, 0.0037659900000000 ] - [ -0.0043664600000000, -0.0045496600000000, 0.0037477700000000 ] - [ -0.0044136000000000, -0.0047417400000000, 0.0037936600000000 ] - [ -0.0042992000000000, -0.0046086300000000, 0.0037306900000000 ] - [ -0.0210117800000000, -0.0182639000000000, 0.0604707600000000 ] - [ 0.0001889100000000, -0.0095812600000000, 0.0012583600000000 ] - [ 0.0014119700000000, -0.0121878400000000, 0.0002961300000000 ] - [ 0.0002444600000000, -0.0095944600000000, 0.0011588200000000 ] - [ 0.0009024700000000, -0.0105489100000000, 0.0002489400000000 ] - [ 0.0003094600000000, -0.0096735500000000, 0.0011684800000000 ] - [ -0.0012719200000000, -0.0102368300000000, -0.0017837700000000 ] - [ -0.0002485700000000, -0.0096859700000000, -0.0012036300000000 ] - [ -0.0001421300000000, -0.0103084600000000, -0.0016837100000000 ] - [ -0.0002882800000000, -0.0095691700000000, -0.0012099100000000 ] - [ -0.0004042600000000, -0.0098035600000000, -0.0009773700000000 ] - [ -0.0002938500000000, -0.0096709900000000, -0.0011562800000000 ] - [ -0.0017465100000000, 0.0097981600000000, 0.0009678400000000 ] - [ -0.0001331700000000, 0.0097285900000000, -0.0011695000000000 ] - [ -0.0010857700000000, 0.0090470700000000, -0.0005498600000000 ] - [ -0.0003441500000000, 0.0096295100000000, -0.0014004300000000 ] - [ -0.0000823100000000, 0.0090630000000000, -0.0010853800000000 ] - [ -0.0002645900000000, 0.0096385800000000, -0.0012697000000000 ] - [ 0.0006914000000000, 0.0095351000000000, 0.0013236100000000 ] - [ 0.0002687400000000, 0.0096566100000000, 0.0011408400000000 ] - [ 0.0003651100000000, 0.0097006700000000, 0.0010952800000000 ] - [ 0.0002623200000000, 0.0096425100000000, 0.0012368700000000 ] - [ 0.0000156000000000, 0.0095290600000000, 0.0014313100000000 ] - [ 0.0002727100000000, 0.0096706500000000, 0.0011772700000000 ] - [ 0.0097061800000000, -0.0041424600000000, -0.0022461400000000 ] - [ 0.0094801800000000, -0.0046869900000000, -0.0036641000000000 ] - [ 0.0095232500000000, -0.0046197200000000, -0.0037648600000000 ] - [ 0.0094909900000000, -0.0046381000000000, -0.0038067800000000 ] - [ 0.0092585900000000, -0.0045950800000000, -0.0040987800000000 ] - [ 0.0095921400000000, -0.0045384900000000, -0.0037947700000000 ] - [ -0.0101790000000000, -0.0023282500000000, 0.0047710100000000 ] - [ -0.0097987900000000, -0.0042202700000000, 0.0036557200000000 ] - [ -0.0098999500000000, -0.0046470000000000, 0.0034650800000000 ] - [ -0.0094201000000000, -0.0045438600000000, 0.0037819800000000 ] - [ -0.0094758600000000, -0.0045728200000000, 0.0038208900000000 ] - [ -0.0095339700000000, -0.0046241400000000, 0.0038047200000000 ] - [ -0.0096084500000000, 0.0046664500000000, 0.0038954900000000 ] - [ -0.0096232600000000, 0.0044588900000000, 0.0036679500000000 ] - [ -0.0090615900000000, 0.0048718800000000, 0.0039829700000000 ] - [ -0.0098642800000000, 0.0046825200000000, 0.0035449500000000 ] - [ -0.0094985500000000, 0.0045560600000000, 0.0039401500000000 ] - [ -0.0095406000000000, 0.0045844200000000, 0.0038458900000000 ] - [ 0.0095042400000000, 0.0043234400000000, -0.0042428500000000 ] - [ 0.0095984300000000, 0.0046079900000000, -0.0043354500000000 ] - [ 0.0092693200000000, 0.0044290600000000, -0.0040083400000000 ] - [ 0.0096088800000000, 0.0045644100000000, -0.0041217200000000 ] - [ 0.0094867700000000, 0.0046067900000000, -0.0039556500000000 ] - [ 0.0095544300000000, 0.0045353600000000, -0.0037822900000000 ] - [ 0.0065704600000000, -0.0139792800000000, -0.0186573300000000 ] - [ 0.0010224800000000, -0.0027535500000000, -0.0071018500000000 ] - [ -0.0010657600000000, 0.0033411000000000, -0.0044832200000000 ] - [ 0.0005147400000000, -0.0024831600000000, -0.0075856500000000 ] - [ 0.0000521800000000, -0.0014295100000000, -0.0069748500000000 ] - [ 0.0005756200000000, -0.0023981600000000, -0.0074158700000000 ] - [ -0.0009221300000000, -0.0023836600000000, 0.0028186000000000 ] - [ -0.0006139400000000, -0.0026197500000000, 0.0075744600000000 ] - [ -0.0005840400000000, -0.0020589900000000, 0.0071983600000000 ] - [ -0.0005729100000000, -0.0023617400000000, 0.0074391900000000 ] - [ 0.0003074100000000, -0.0023276500000000, 0.0078478100000000 ] - [ -0.0006608100000000, -0.0024343100000000, 0.0073762000000000 ] - [ -0.0015257100000000, 0.0016283800000000, 0.0085471300000000 ] - [ -0.0001727700000000, 0.0023887400000000, 0.0079735000000000 ] - [ 0.0001953200000000, 0.0014804700000000, 0.0074933000000000 ] - [ -0.0003847100000000, 0.0024607800000000, 0.0079440400000000 ] - [ -0.0006257900000000, 0.0032821700000000, 0.0078695700000000 ] - [ -0.0006414000000000, 0.0025031700000000, 0.0074943500000000 ] - [ 0.0008473100000000, 0.0029273500000000, -0.0077620400000000 ] - [ 0.0007192500000000, 0.0024032600000000, -0.0072001500000000 ] - [ -0.0001244200000000, 0.0019554400000000, -0.0080503600000000 ] - [ 0.0004985800000000, 0.0024277500000000, -0.0073660900000000 ] - [ 0.0005929900000000, 0.0025431200000000, -0.0076867800000000 ] - [ 0.0006239300000000, 0.0025158700000000, -0.0075543900000000 ] - [ 0.0038881000000000, -0.0008178900000000, 0.0003347100000000 ] - [ 0.0037540100000000, -0.0002890500000000, 0.0010123600000000 ] - [ 0.0033707000000000, -0.0007376600000000, 0.0001275400000000 ] - [ 0.0031734000000000, -0.0010590500000000, 0.0004114900000000 ] - [ 0.0025145800000000, -0.0000996000000000, -0.0015477700000000 ] - [ 0.0027170800000000, -0.0001718400000000, -0.0016135900000000 ] - [ -0.0032512600000000, -0.0010797000000000, -0.0004328600000000 ] - [ -0.0033436300000000, -0.0011475400000000, -0.0005636000000000 ] - [ -0.0042681800000000, 0.0004370700000000, 0.0016069800000000 ] - [ -0.0016638600000000, 0.0000188300000000, 0.0017156500000000 ] - [ -0.0038409200000000, 0.0000068900000000, -0.0009956500000000 ] - [ -0.0036964300000000, -0.0000628600000000, -0.0009486900000000 ] - [ -0.0022713800000000, 0.0002472300000000, 0.0011907500000000 ] - [ -0.0027664200000000, 0.0001497700000000, 0.0016381900000000 ] - [ -0.0031669200000000, 0.0010952300000000, -0.0004795100000000 ] - [ -0.0031952700000000, 0.0011371900000000, -0.0003346400000000 ] - [ -0.0036681400000000, 0.0002614200000000, -0.0009476900000000 ] - [ -0.0037552900000000, 0.0002288100000000, -0.0009448400000000 ] - [ 0.0001369100000000, -0.0009466800000000, -0.0026038500000000 ] - [ 0.0040038800000000, -0.0000322200000000, 0.0009783600000000 ] - [ 0.0026845000000000, 0.0004474300000000, -0.0014101500000000 ] - [ 0.0026586700000000, 0.0003091300000000, -0.0015674700000000 ] - [ 0.0030790700000000, 0.0011010900000000, 0.0004547200000000 ] - [ 0.0033090200000000, 0.0011148400000000, 0.0004639500000000 ]- atom: 49 displacement: [ 0.0099992140782013, 0.0000000000000000, 0.0001253707234587 ] forces: - [ -0.0040895500000000, 0.0028480600000000, 0.0039119300000000 ] - [ -0.0042995000000000, 0.0046858900000000, 0.0036737300000000 ] - [ -0.0044487700000000, 0.0041192300000000, 0.0035959700000000 ] - [ -0.0044148000000000, 0.0043830200000000, 0.0032013400000000 ] - [ -0.0042748400000000, 0.0045355200000000, 0.0037659900000000 ] - [ -0.0042764900000000, 0.0045822400000000, 0.0037033600000000 ] - [ 0.0088813300000000, 0.0081360400000000, 0.0024562400000000 ] - [ 0.0042957100000000, 0.0045361700000000, -0.0037461200000000 ] - [ 0.0042543900000000, 0.0045345700000000, -0.0037522700000000 ] - [ 0.0042418100000000, 0.0045235800000000, -0.0037267000000000 ] - [ 0.0042040000000000, 0.0042303800000000, -0.0039141100000000 ] - [ 0.0042671400000000, 0.0045215100000000, -0.0037278500000000 ] - [ 0.0037117900000000, -0.0042188200000000, -0.0030458900000000 ] - [ 0.0045892000000000, -0.0042943300000000, -0.0035043900000000 ] - [ 0.0043198700000000, -0.0049784400000000, -0.0035403200000000 ] - [ 0.0040783700000000, -0.0046122200000000, -0.0034947700000000 ] - [ 0.0042514100000000, -0.0045492300000000, -0.0037733700000000 ] - [ 0.0042709600000000, -0.0045154300000000, -0.0036988700000000 ] - [ -0.0042424000000000, -0.0045298400000000, 0.0039269900000000 ] - [ -0.0042565200000000, -0.0044358100000000, 0.0037220100000000 ] - [ -0.0045081600000000, -0.0043461000000000, 0.0039895500000000 ] - [ -0.0055070600000000, -0.0047337000000000, 0.0032290300000000 ] - [ -0.0042411900000000, -0.0045059900000000, 0.0037368100000000 ] - [ -0.0042636200000000, -0.0045279400000000, 0.0037066800000000 ] - [ 0.0002733800000000, -0.0098400100000000, 0.0009692300000000 ] - [ 0.0003811100000000, -0.0095215400000000, 0.0012492600000000 ] - [ -0.0001262100000000, -0.0087389200000000, 0.0014304900000000 ] - [ 0.0003099800000000, -0.0097497400000000, 0.0011328900000000 ] - [ 0.0002464700000000, -0.0095463600000000, 0.0011852100000000 ] - [ 0.0002707000000000, -0.0096456500000000, 0.0012202600000000 ] - [ -0.0007287200000000, -0.0096206600000000, -0.0008607200000000 ] - [ -0.0002023700000000, -0.0095656200000000, -0.0012938300000000 ] - [ 0.0027216300000000, -0.0063664900000000, -0.0002385600000000 ] - [ 0.0016562000000000, -0.0099990300000000, -0.0006991100000000 ] - [ -0.0002444800000000, -0.0095074600000000, -0.0012394300000000 ] - [ -0.0003025000000000, -0.0096939300000000, -0.0011877300000000 ] - [ -0.0001944800000000, 0.0099535100000000, -0.0011093900000000 ] - [ -0.0003535500000000, 0.0095871600000000, -0.0011067000000000 ] - [ -0.0000615900000000, 0.0095785600000000, -0.0016348900000000 ] - [ -0.0001040300000000, 0.0096346800000000, -0.0008238500000000 ] - [ -0.0003448300000000, 0.0097534300000000, -0.0012279400000000 ] - [ -0.0002891600000000, 0.0096503100000000, -0.0011795700000000 ] - [ 0.0004812200000000, 0.0089351500000000, 0.0012263500000000 ] - [ -0.0007853700000000, 0.0093852800000000, 0.0010248100000000 ] - [ 0.0000757500000000, 0.0096388000000000, 0.0014417400000000 ] - [ 0.0003749600000000, 0.0096878000000000, 0.0011268300000000 ] - [ 0.0003295600000000, 0.0098282100000000, 0.0012277800000000 ] - [ 0.0002938600000000, 0.0096944900000000, 0.0011549500000000 ] - [ -0.0523160200000000, 0.0182965400000000, 0.0002672000000000 ] - [ 0.0096506200000000, -0.0048702600000000, -0.0040202100000000 ] - [ 0.0094991600000000, -0.0045081200000000, -0.0038838700000000 ] - [ 0.0095224700000000, -0.0045637900000000, -0.0038301900000000 ] - [ 0.0095122100000000, -0.0045063600000000, -0.0038757200000000 ] - [ 0.0095357200000000, -0.0045316300000000, -0.0038436100000000 ] - [ -0.0093156000000000, -0.0046709400000000, 0.0040153500000000 ] - [ -0.0098189700000000, -0.0046902700000000, 0.0040107100000000 ] - [ -0.0093309900000000, -0.0044578400000000, 0.0041145700000000 ] - [ -0.0098265200000000, -0.0046449100000000, 0.0036105200000000 ] - [ -0.0094916000000000, -0.0046036100000000, 0.0038678300000000 ] - [ -0.0095243100000000, -0.0045949200000000, 0.0038196300000000 ] - [ -0.0094760900000000, 0.0045896400000000, 0.0038419800000000 ] - [ -0.0095217800000000, 0.0045984900000000, 0.0038368500000000 ] - [ -0.0098859000000000, 0.0046287600000000, 0.0038030900000000 ] - [ 0.0277381900000000, -0.0218395100000000, -0.0168699900000000 ] - [ -0.0094858500000000, 0.0046168700000000, 0.0038514200000000 ] - [ -0.0095284700000000, 0.0046129000000000, 0.0037609500000000 ] - [ 0.0103468100000000, 0.0047850500000000, -0.0033769000000000 ] - [ 0.0097053200000000, 0.0044596200000000, -0.0034883300000000 ] - [ 0.0097102100000000, 0.0046067600000000, -0.0038789000000000 ] - [ 0.0094764000000000, 0.0045738000000000, -0.0037375100000000 ] - [ 0.0094946900000000, 0.0045954700000000, -0.0038626000000000 ] - [ 0.0095304200000000, 0.0045871400000000, -0.0038031700000000 ] - [ 0.0001201300000000, -0.0015994700000000, -0.0074228600000000 ] - [ 0.0007589800000000, -0.0025403100000000, -0.0075760400000000 ] - [ 0.0012055000000000, -0.0047324200000000, -0.0082614400000000 ] - [ 0.0009495700000000, -0.0023967500000000, -0.0069961400000000 ] - [ 0.0005631100000000, -0.0026143500000000, -0.0076046500000000 ] - [ 0.0006173500000000, -0.0024632800000000, -0.0075026600000000 ] - [ 0.0099607000000000, -0.0023960200000000, 0.0172288000000000 ] - [ -0.0007368600000000, -0.0032045900000000, 0.0076818000000000 ] - [ -0.0005283600000000, -0.0027440000000000, 0.0076414800000000 ] - [ -0.0005919800000000, -0.0022840100000000, 0.0074585900000000 ] - [ -0.0003652400000000, -0.0026587200000000, 0.0074911200000000 ] - [ -0.0006008600000000, -0.0025343700000000, 0.0075852800000000 ] - [ -0.0016094400000000, 0.0022586800000000, 0.0065591500000000 ] - [ -0.0007974700000000, 0.0027239100000000, 0.0070476900000000 ] - [ -0.0007479000000000, 0.0023818800000000, 0.0075199700000000 ] - [ -0.0007333700000000, 0.0024690600000000, 0.0073256300000000 ] - [ -0.0005552500000000, 0.0022536600000000, 0.0075951300000000 ] - [ -0.0006111300000000, 0.0024360700000000, 0.0074373400000000 ] - [ 0.0003894700000000, 0.0019764900000000, -0.0074973200000000 ] - [ 0.0005590900000000, 0.0022857200000000, -0.0074810900000000 ] - [ 0.0018904600000000, 0.0046319000000000, -0.0081049300000000 ] - [ 0.0066030000000000, 0.0013963500000000, -0.0053282400000000 ] - [ 0.0006128300000000, 0.0023753800000000, -0.0076883800000000 ] - [ 0.0005624700000000, 0.0024940700000000, -0.0074605400000000 ] - [ 0.0036243500000000, -0.0000568500000000, 0.0014169600000000 ] - [ 0.0049941200000000, 0.0005224000000000, -0.0004294700000000 ] - [ 0.0029638400000000, -0.0012639400000000, 0.0004774600000000 ] - [ 0.0034458300000000, -0.0013495700000000, 0.0003413600000000 ] - [ 0.0026174900000000, -0.0002435200000000, -0.0015750900000000 ] - [ 0.0026842300000000, -0.0002557500000000, -0.0015804200000000 ] - [ -0.0031391200000000, -0.0010973200000000, -0.0004579900000000 ] - [ -0.0032678700000000, -0.0011242100000000, -0.0004153000000000 ] - [ -0.0025249800000000, -0.0001067900000000, 0.0015143200000000 ] - [ -0.0032018000000000, -0.0002522800000000, 0.0016739400000000 ] - [ -0.0036405400000000, -0.0002119600000000, -0.0009305100000000 ] - [ -0.0037683500000000, -0.0001929700000000, -0.0009363100000000 ] - [ -0.0026111400000000, -0.0004530800000000, 0.0013574400000000 ] - [ -0.0025649000000000, 0.0002057400000000, 0.0016249100000000 ] - [ -0.0031312000000000, 0.0024006900000000, -0.0006576600000000 ] - [ -0.0034220800000000, 0.0011990700000000, -0.0006925000000000 ] - [ -0.0036954800000000, 0.0001600600000000, -0.0009481900000000 ] - [ -0.0037385700000000, 0.0001541000000000, -0.0009520000000000 ] - [ 0.0037557500000000, 0.0003318000000000, 0.0005954600000000 ] - [ 0.0035293700000000, 0.0001194500000000, 0.0005235500000000 ] - [ 0.0026331100000000, 0.0001955600000000, -0.0016711000000000 ] - [ 0.0026774500000000, 0.0002480400000000, -0.0015752100000000 ] - [ 0.0032014600000000, 0.0010676500000000, 0.0003998900000000 ] - [ 0.0032434500000000, 0.0010996300000000, 0.0004366600000000 ]- atom: 49 displacement: [ -0.0099992140782013, 0.0000000000000000, -0.0001253707234587 ] forces: - [ -0.0044072200000000, 0.0061338900000000, 0.0035624800000000 ] - [ -0.0042010500000000, 0.0042956700000000, 0.0038044000000000 ] - [ -0.0040658700000000, 0.0048340600000000, 0.0038890700000000 ] - [ -0.0041077900000000, 0.0045725100000000, 0.0042742500000000 ] - [ -0.0042448200000000, 0.0045116000000000, 0.0037105800000000 ] - [ -0.0042424700000000, 0.0044604300000000, 0.0037774200000000 ] - [ -0.0003427300000000, 0.0009383300000000, -0.0098351400000000 ] - [ 0.0042306300000000, 0.0045059500000000, -0.0037442000000000 ] - [ 0.0042470800000000, 0.0044530500000000, -0.0037199600000000 ] - [ 0.0042593100000000, 0.0044640500000000, -0.0037490000000000 ] - [ 0.0043119900000000, 0.0047319300000000, -0.0035731200000000 ] - [ 0.0042480700000000, 0.0044384000000000, -0.0037612500000000 ] - [ 0.0048106300000000, -0.0048202500000000, -0.0044120300000000 ] - [ 0.0039290500000000, -0.0047529500000000, -0.0039749200000000 ] - [ 0.0041967000000000, -0.0039955700000000, -0.0039415700000000 ] - [ 0.0044326400000000, -0.0043446500000000, -0.0039947300000000 ] - [ 0.0042508500000000, -0.0044378900000000, -0.0037003900000000 ] - [ 0.0042303000000000, -0.0044692000000000, -0.0037772200000000 ] - [ -0.0042748100000000, -0.0044288700000000, 0.0035631800000000 ] - [ -0.0042591700000000, -0.0045254200000000, 0.0037670600000000 ] - [ -0.0040022900000000, -0.0046443000000000, 0.0034890000000000 ] - [ -0.0030033600000000, -0.0042735800000000, 0.0042096300000000 ] - [ -0.0042785600000000, -0.0045384600000000, 0.0037407800000000 ] - [ -0.0042550700000000, -0.0045136200000000, 0.0037736000000000 ] - [ 0.0002862400000000, -0.0094281400000000, 0.0014390400000000 ] - [ 0.0001618900000000, -0.0097593500000000, 0.0011717700000000 ] - [ 0.0006609700000000, -0.0105162900000000, 0.0009785400000000 ] - [ 0.0002267900000000, -0.0095162200000000, 0.0012767100000000 ] - [ 0.0002982200000000, -0.0097703700000000, 0.0012307400000000 ] - [ 0.0002748700000000, -0.0096725900000000, 0.0011958000000000 ] - [ 0.0001867300000000, -0.0096409800000000, -0.0015496200000000 ] - [ -0.0003364700000000, -0.0097004200000000, -0.0011142800000000 ] - [ -0.0032414300000000, -0.0129146500000000, -0.0021580100000000 ] - [ -0.0022337200000000, -0.0093098100000000, -0.0016894700000000 ] - [ -0.0003032800000000, -0.0097713300000000, -0.0011796100000000 ] - [ -0.0002436700000000, -0.0095859800000000, -0.0012335000000000 ] - [ -0.0003511100000000, 0.0093662700000000, -0.0013022300000000 ] - [ -0.0001880300000000, 0.0097234100000000, -0.0013110000000000 ] - [ -0.0004720400000000, 0.0096881000000000, -0.0007788300000000 ] - [ -0.0004367100000000, 0.0096285300000000, -0.0015874500000000 ] - [ -0.0002030100000000, 0.0095277400000000, -0.0011918800000000 ] - [ -0.0002580100000000, 0.0096296900000000, -0.0012402300000000 ] - [ 0.0000851100000000, 0.0103276900000000, 0.0011841500000000 ] - [ 0.0013385700000000, 0.0098944400000000, 0.0013991400000000 ] - [ 0.0004689000000000, 0.0096807600000000, 0.0009765400000000 ] - [ 0.0001720100000000, 0.0096292700000000, 0.0012854800000000 ] - [ 0.0002101600000000, 0.0094392400000000, 0.0011794600000000 ] - [ 0.0002425700000000, 0.0095681500000000, 0.0012545400000000 ] - [ 0.0725009600000000, -0.0289380000000000, -0.0093060800000000 ] - [ 0.0093658500000000, -0.0043337100000000, -0.0036704000000000 ] - [ 0.0095093300000000, -0.0046566100000000, -0.0038077100000000 ] - [ 0.0094845300000000, -0.0046019300000000, -0.0038631400000000 ] - [ 0.0095225000000000, -0.0046097100000000, -0.0038134300000000 ] - [ 0.0094970600000000, -0.0045856800000000, -0.0038459800000000 ] - [ -0.0096913600000000, -0.0044949700000000, 0.0036762200000000 ] - [ -0.0091895100000000, -0.0044785800000000, 0.0036866600000000 ] - [ -0.0097042400000000, -0.0046569400000000, 0.0035715000000000 ] - [ -0.0092070900000000, -0.0044745900000000, 0.0040820000000000 ] - [ -0.0095275600000000, -0.0045986100000000, 0.0038207000000000 ] - [ -0.0094930700000000, -0.0046076000000000, 0.0038711300000000 ] - [ -0.0095576800000000, 0.0045277800000000, 0.0038443400000000 ] - [ -0.0095104900000000, 0.0045208600000000, 0.0038531100000000 ] - [ -0.0091248000000000, 0.0045345300000000, 0.0038841300000000 ] - [ -0.0482174800000000, 0.0323229900000000, 0.0252898200000000 ] - [ -0.0095331600000000, 0.0045857500000000, 0.0038373300000000 ] - [ -0.0094890500000000, 0.0045907000000000, 0.0039281900000000 ] - [ 0.0086855700000000, 0.0044186100000000, -0.0042998300000000 ] - [ 0.0093113000000000, 0.0047443800000000, -0.0042037400000000 ] - [ 0.0093268900000000, 0.0045104000000000, -0.0038078300000000 ] - [ 0.0095530000000000, 0.0045439800000000, -0.0039530000000000 ] - [ 0.0095129400000000, 0.0045703700000000, -0.0038281200000000 ] - [ 0.0094757400000000, 0.0045791200000000, -0.0038896300000000 ] - [ 0.0010247100000000, -0.0033179100000000, -0.0076574200000000 ] - [ 0.0003798800000000, -0.0023688900000000, -0.0075113800000000 ] - [ -0.0000454100000000, -0.0001753700000000, -0.0068053000000000 ] - [ 0.0001940600000000, -0.0024883200000000, -0.0080850100000000 ] - [ 0.0005792200000000, -0.0022624600000000, -0.0074843500000000 ] - [ 0.0005211700000000, -0.0024113900000000, -0.0075904400000000 ] - [ -0.0107969800000000, -0.0024827300000000, -0.0017585500000000 ] - [ -0.0004024700000000, -0.0016503200000000, 0.0074074500000000 ] - [ -0.0006170200000000, -0.0021737200000000, 0.0074379700000000 ] - [ -0.0005515700000000, -0.0026328300000000, 0.0076261100000000 ] - [ -0.0007789100000000, -0.0022337300000000, 0.0075825000000000 ] - [ -0.0005415200000000, -0.0023478200000000, 0.0074907500000000 ] - [ 0.0004474600000000, 0.0026194000000000, 0.0085038900000000 ] - [ -0.0003468300000000, 0.0021628900000000, 0.0080530700000000 ] - [ -0.0004012400000000, 0.0025044300000000, 0.0075511100000000 ] - [ -0.0004048400000000, 0.0024117400000000, 0.0077539400000000 ] - [ -0.0005906100000000, 0.0026579800000000, 0.0074837000000000 ] - [ -0.0005316800000000, 0.0024794500000000, 0.0076467000000000 ] - [ 0.0007541900000000, 0.0028996800000000, -0.0075695900000000 ] - [ 0.0005836300000000, 0.0026030800000000, -0.0075973300000000 ] - [ -0.0006900800000000, 0.0003385000000000, -0.0069894300000000 ] - [ -0.0054860600000000, 0.0036012700000000, -0.0096449500000000 ] - [ 0.0005288200000000, 0.0024980700000000, -0.0074011800000000 ] - [ 0.0005751300000000, 0.0023772900000000, -0.0076294900000000 ] - [ 0.0038046000000000, -0.0002869300000000, 0.0004736300000000 ] - [ 0.0024037000000000, -0.0008756000000000, 0.0023419300000000 ] - [ 0.0034631600000000, -0.0009422200000000, 0.0003952600000000 ] - [ 0.0029763600000000, -0.0008723200000000, 0.0005259700000000 ] - [ 0.0026907600000000, -0.0002174500000000, -0.0016144500000000 ] - [ 0.0026215600000000, -0.0002050100000000, -0.0016096800000000 ] - [ -0.0032886400000000, -0.0011088800000000, -0.0004153600000000 ] - [ -0.0031567700000000, -0.0010807200000000, -0.0004571000000000 ] - [ -0.0027882600000000, -0.0003507300000000, 0.0016761100000000 ] - [ -0.0021042500000000, -0.0002074700000000, 0.0015180700000000 ] - [ -0.0037853300000000, -0.0001330700000000, -0.0009531500000000 ] - [ -0.0036554400000000, -0.0001526900000000, -0.0009471600000000 ] - [ -0.0027003800000000, 0.0009296800000000, 0.0018431300000000 ] - [ -0.0027374000000000, 0.0002548000000000, 0.0015652600000000 ] - [ -0.0033133300000000, -0.0002218600000000, -0.0001999500000000 ] - [ -0.0029986600000000, 0.0010024500000000, -0.0001788000000000 ] - [ -0.0037308500000000, 0.0001839300000000, -0.0009353400000000 ] - [ -0.0036849800000000, 0.0001899400000000, -0.0009311200000000 ] - [ 0.0036745200000000, 0.0000162400000000, 0.0012850400000000 ] - [ 0.0038878700000000, 0.0002279400000000, 0.0013607400000000 ] - [ 0.0026757000000000, 0.0002643800000000, -0.0015194100000000 ] - [ 0.0026280500000000, 0.0002118500000000, -0.0016148000000000 ] - [ 0.0032263800000000, 0.0011361400000000, 0.0004726000000000 ] - [ 0.0031808400000000, 0.0011045300000000, 0.0004358600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0044766100000000, 0.0042874700000000, 0.0032712700000000 ] - [ -0.0041448600000000, 0.0043787100000000, 0.0037729000000000 ] - [ -0.0039596900000000, 0.0045356900000000, 0.0039384000000000 ] - [ -0.0044077100000000, 0.0045259900000000, 0.0038487800000000 ] - [ -0.0042539100000000, 0.0045509100000000, 0.0037045200000000 ] - [ -0.0042713900000000, 0.0045714700000000, 0.0037329800000000 ] - [ 0.0053658500000000, 0.0038876600000000, -0.0037344400000000 ] - [ 0.0043363900000000, 0.0045682900000000, -0.0035950300000000 ] - [ 0.0043048300000000, 0.0046277500000000, -0.0036875300000000 ] - [ 0.0042130900000000, 0.0045785000000000, -0.0036402400000000 ] - [ 0.0042175300000000, 0.0045148700000000, -0.0038000100000000 ] - [ 0.0042895600000000, 0.0045107900000000, -0.0037592500000000 ] - [ 0.0046541100000000, -0.0047742300000000, -0.0041085400000000 ] - [ 0.0042644300000000, -0.0048206000000000, -0.0039275500000000 ] - [ 0.0042731200000000, -0.0043381200000000, -0.0037428400000000 ] - [ 0.0041018200000000, -0.0045326000000000, -0.0037622100000000 ] - [ 0.0042549500000000, -0.0044352700000000, -0.0037749000000000 ] - [ 0.0042448400000000, -0.0044557000000000, -0.0037326700000000 ] - [ -0.0043704400000000, -0.0043861400000000, 0.0038635300000000 ] - [ -0.0041658200000000, -0.0044123000000000, 0.0037587100000000 ] - [ -0.0041797600000000, -0.0046534500000000, 0.0037009300000000 ] - [ -0.0036153700000000, -0.0041241000000000, 0.0044536000000000 ] - [ -0.0042581000000000, -0.0045439900000000, 0.0037198400000000 ] - [ -0.0042844000000000, -0.0045794900000000, 0.0036761800000000 ] - [ 0.0001029500000000, -0.0096326600000000, 0.0007373000000000 ] - [ 0.0003519900000000, -0.0097273300000000, 0.0013063900000000 ] - [ 0.0003134700000000, -0.0098774900000000, 0.0012448400000000 ] - [ 0.0002973200000000, -0.0096563800000000, 0.0011867400000000 ] - [ 0.0002511000000000, -0.0096335500000000, 0.0012428800000000 ] - [ 0.0002437000000000, -0.0096186500000000, 0.0012609200000000 ] - [ -0.0003466100000000, -0.0098621400000000, -0.0013014200000000 ] - [ -0.0002222700000000, -0.0095569400000000, -0.0011853600000000 ] - [ 0.0019009800000000, -0.0086088800000000, 0.0012956600000000 ] - [ -0.0012562300000000, -0.0097483900000000, -0.0009329800000000 ] - [ -0.0002560300000000, -0.0096346400000000, -0.0011807700000000 ] - [ -0.0002605700000000, -0.0096268800000000, -0.0012320500000000 ] - [ -0.0002858700000000, 0.0096667400000000, -0.0013162400000000 ] - [ -0.0003908200000000, 0.0096920100000000, -0.0011185600000000 ] - [ -0.0003352400000000, 0.0098149800000000, -0.0015026900000000 ] - [ -0.0002581600000000, 0.0095913600000000, -0.0013057900000000 ] - [ -0.0002828700000000, 0.0096648300000000, -0.0011648100000000 ] - [ -0.0002901800000000, 0.0096725100000000, -0.0011944500000000 ] - [ 0.0003640200000000, 0.0105612400000000, 0.0009315900000000 ] - [ 0.0007762100000000, 0.0094928300000000, 0.0012643800000000 ] - [ 0.0001791000000000, 0.0096721200000000, 0.0010684400000000 ] - [ 0.0002224700000000, 0.0096211100000000, 0.0012073800000000 ] - [ 0.0002188900000000, 0.0095897300000000, 0.0012232300000000 ] - [ 0.0003187200000000, 0.0096546200000000, 0.0011614200000000 ] - [ 0.0337864600000000, -0.0499761700000000, -0.0220704900000000 ] - [ 0.0092396000000000, -0.0046181300000000, -0.0037570100000000 ] - [ 0.0095552500000000, -0.0045396300000000, -0.0038283900000000 ] - [ 0.0095307300000000, -0.0045562200000000, -0.0038398100000000 ] - [ 0.0095915700000000, -0.0045155900000000, -0.0039103500000000 ] - [ 0.0095357900000000, -0.0045318700000000, -0.0038266900000000 ] - [ -0.0095995700000000, -0.0045694700000000, 0.0036230600000000 ] - [ -0.0094174700000000, -0.0045334600000000, 0.0038546900000000 ] - [ -0.0094294700000000, -0.0045458200000000, 0.0039180800000000 ] - [ -0.0094129800000000, -0.0045096300000000, 0.0039407700000000 ] - [ -0.0095068900000000, -0.0045918100000000, 0.0038624100000000 ] - [ -0.0095153000000000, -0.0045833900000000, 0.0038479800000000 ] - [ -0.0094860000000000, 0.0045589800000000, 0.0038409400000000 ] - [ -0.0094794100000000, 0.0047685900000000, 0.0039619000000000 ] - [ -0.0094589100000000, 0.0047914500000000, 0.0038232600000000 ] - [ -0.0372222000000000, 0.0326629500000000, 0.0223903800000000 ] - [ -0.0094933000000000, 0.0046540500000000, 0.0038359300000000 ] - [ -0.0094970400000000, 0.0046645500000000, 0.0037994400000000 ] - [ 0.0093268100000000, 0.0045761400000000, -0.0040813400000000 ] - [ 0.0096480000000000, 0.0046055400000000, -0.0037070100000000 ] - [ 0.0094692200000000, 0.0045088300000000, -0.0038464600000000 ] - [ 0.0095011800000000, 0.0045169200000000, -0.0038619700000000 ] - [ 0.0094909600000000, 0.0045951100000000, -0.0038483300000000 ] - [ 0.0094992300000000, 0.0045972400000000, -0.0038353200000000 ] - [ 0.0007757600000000, -0.0025922800000000, -0.0069842600000000 ] - [ 0.0006180100000000, -0.0025020400000000, -0.0076901800000000 ] - [ 0.0002522900000000, -0.0020777000000000, -0.0076172500000000 ] - [ 0.0004317800000000, -0.0023248000000000, -0.0077226900000000 ] - [ 0.0005826500000000, -0.0024991400000000, -0.0076224500000000 ] - [ 0.0005906100000000, -0.0025456000000000, -0.0075642100000000 ] - [ -0.0010474800000000, 0.0031698500000000, 0.0103803000000000 ] - [ -0.0008353700000000, -0.0018680500000000, 0.0071428600000000 ] - [ -0.0006403400000000, -0.0026129900000000, 0.0075175600000000 ] - [ -0.0006171500000000, -0.0025635000000000, 0.0075274200000000 ] - [ -0.0004345900000000, -0.0025662500000000, 0.0076072600000000 ] - [ -0.0005785100000000, -0.0025919300000000, 0.0075557200000000 ] - [ -0.0002445000000000, 0.0024197200000000, 0.0081232900000000 ] - [ -0.0005706600000000, 0.0022105000000000, 0.0072007600000000 ] - [ -0.0004769600000000, 0.0025139000000000, 0.0075750600000000 ] - [ -0.0005732400000000, 0.0026127400000000, 0.0076547000000000 ] - [ -0.0005426300000000, 0.0023724000000000, 0.0075282400000000 ] - [ -0.0005535600000000, 0.0023841900000000, 0.0074911800000000 ] - [ 0.0005919000000000, 0.0025924600000000, -0.0075955800000000 ] - [ 0.0003814700000000, 0.0023965700000000, -0.0076723100000000 ] - [ 0.0011151600000000, 0.0020688500000000, -0.0072392100000000 ] - [ -0.0012167800000000, 0.0022491800000000, -0.0101715100000000 ] - [ 0.0005586300000000, 0.0023441500000000, -0.0074215400000000 ] - [ 0.0006647500000000, 0.0023641200000000, -0.0074527200000000 ] - [ 0.0038466100000000, -0.0001524600000000, 0.0008439600000000 ] - [ 0.0050728700000000, 0.0010454500000000, -0.0007973800000000 ] - [ 0.0031071000000000, -0.0012297900000000, 0.0004175200000000 ] - [ 0.0030991700000000, -0.0012509600000000, 0.0003408300000000 ] - [ 0.0026327500000000, -0.0002643300000000, -0.0016001800000000 ] - [ 0.0026561400000000, -0.0002844000000000, -0.0015846800000000 ] - [ -0.0031709400000000, -0.0011519900000000, -0.0004051700000000 ] - [ -0.0032162100000000, -0.0011338200000000, -0.0004521400000000 ] - [ -0.0025657100000000, -0.0000853400000000, 0.0017418500000000 ] - [ -0.0026735700000000, -0.0002019400000000, 0.0015194700000000 ] - [ -0.0037132900000000, -0.0002018500000000, -0.0009643000000000 ] - [ -0.0037267300000000, -0.0002021900000000, -0.0009604200000000 ] - [ -0.0024126200000000, 0.0036574400000000, 0.0029863600000000 ] - [ -0.0027200800000000, 0.0002630500000000, 0.0016126000000000 ] - [ -0.0028921400000000, 0.0075463300000000, -0.0026978700000000 ] - [ -0.0032977700000000, 0.0011018900000000, -0.0002784400000000 ] - [ -0.0037058200000000, 0.0001211300000000, -0.0009288700000000 ] - [ -0.0037279100000000, 0.0001384700000000, -0.0009301700000000 ] - [ 0.0036151000000000, 0.0001953800000000, 0.0009923200000000 ] - [ 0.0036562700000000, 0.0002319600000000, 0.0006825800000000 ] - [ 0.0026485800000000, 0.0002089300000000, -0.0015735400000000 ] - [ 0.0027040100000000, 0.0001512100000000, -0.0015260800000000 ] - [ 0.0032000400000000, 0.0010828200000000, 0.0004476100000000 ] - [ 0.0032081400000000, 0.0010392500000000, 0.0004056000000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0040183200000000, 0.0047063700000000, 0.0042073300000000 ] - [ -0.0043570400000000, 0.0046071400000000, 0.0037030200000000 ] - [ -0.0045451500000000, 0.0044271100000000, 0.0035407800000000 ] - [ -0.0041126800000000, 0.0044340200000000, 0.0036366700000000 ] - [ -0.0042650700000000, 0.0044932300000000, 0.0037744300000000 ] - [ -0.0042476100000000, 0.0044714700000000, 0.0037468100000000 ] - [ 0.0031092700000000, 0.0051376700000000, -0.0037818200000000 ] - [ 0.0041821700000000, 0.0044766000000000, -0.0038866000000000 ] - [ 0.0041977900000000, 0.0043589000000000, -0.0037857100000000 ] - [ 0.0042886000000000, 0.0044079900000000, -0.0038350200000000 ] - [ 0.0042994800000000, 0.0044482400000000, -0.0036863600000000 ] - [ 0.0042265000000000, 0.0044505800000000, -0.0037284900000000 ] - [ 0.0038673600000000, -0.0042654500000000, -0.0033611600000000 ] - [ 0.0042527000000000, -0.0042225000000000, -0.0035521400000000 ] - [ 0.0042436600000000, -0.0046232500000000, -0.0037455800000000 ] - [ 0.0044088900000000, -0.0044272700000000, -0.0037253700000000 ] - [ 0.0042467000000000, -0.0045515200000000, -0.0036998700000000 ] - [ 0.0042567700000000, -0.0045304500000000, -0.0037424300000000 ] - [ -0.0041446600000000, -0.0045753900000000, 0.0036224700000000 ] - [ -0.0043505300000000, -0.0045497400000000, 0.0037290600000000 ] - [ -0.0043194100000000, -0.0043398400000000, 0.0037673800000000 ] - [ -0.0048895700000000, -0.0048656600000000, 0.0030121000000000 ] - [ -0.0042610700000000, -0.0045017400000000, 0.0037586500000000 ] - [ -0.0042348000000000, -0.0044645700000000, 0.0038028500000000 ] - [ 0.0004472000000000, -0.0096450000000000, 0.0016867300000000 ] - [ 0.0001948200000000, -0.0095531300000000, 0.0011144500000000 ] - [ 0.0002266200000000, -0.0093912900000000, 0.0011648800000000 ] - [ 0.0002396200000000, -0.0096094100000000, 0.0012223200000000 ] - [ 0.0002944800000000, -0.0096851800000000, 0.0011728800000000 ] - [ 0.0003018200000000, -0.0096994800000000, 0.0011547600000000 ] - [ -0.0001888200000000, -0.0094009200000000, -0.0011069000000000 ] - [ -0.0003152100000000, -0.0097092300000000, -0.0012236400000000 ] - [ -0.0024202200000000, -0.0106764900000000, -0.0036647400000000 ] - [ 0.0007104200000000, -0.0095658000000000, -0.0014767900000000 ] - [ -0.0002889700000000, -0.0096431900000000, -0.0012401100000000 ] - [ -0.0002865000000000, -0.0096540400000000, -0.0011881200000000 ] - [ -0.0002600000000000, 0.0096508800000000, -0.0010978000000000 ] - [ -0.0001528800000000, 0.0096255100000000, -0.0012982400000000 ] - [ -0.0002055500000000, 0.0094506400000000, -0.0009026200000000 ] - [ -0.0002805800000000, 0.0096722100000000, -0.0011028900000000 ] - [ -0.0002635600000000, 0.0096136800000000, -0.0012550400000000 ] - [ -0.0002568600000000, 0.0096072600000000, -0.0012255800000000 ] - [ 0.0001969900000000, 0.0086851000000000, 0.0014796600000000 ] - [ -0.0002305600000000, 0.0097834700000000, 0.0011508000000000 ] - [ 0.0003670000000000, 0.0096461700000000, 0.0013476800000000 ] - [ 0.0003234800000000, 0.0096958900000000, 0.0012048900000000 ] - [ 0.0003196200000000, 0.0096763600000000, 0.0011846500000000 ] - [ 0.0002183800000000, 0.0096094200000000, 0.0012473100000000 ] - [ -0.0138954100000000, 0.0404818100000000, 0.0141367800000000 ] - [ 0.0097783600000000, -0.0045880300000000, -0.0039353300000000 ] - [ 0.0094522300000000, -0.0046263200000000, -0.0038637700000000 ] - [ 0.0094765500000000, -0.0046099500000000, -0.0038521000000000 ] - [ 0.0094411900000000, -0.0046027100000000, -0.0037767000000000 ] - [ 0.0094980500000000, -0.0045856600000000, -0.0038616600000000 ] - [ -0.0094059400000000, -0.0045952500000000, 0.0040717900000000 ] - [ -0.0095875200000000, -0.0046318500000000, 0.0038362400000000 ] - [ -0.0096034300000000, -0.0045715600000000, 0.0037683500000000 ] - [ -0.0096220500000000, -0.0046080600000000, 0.0037455900000000 ] - [ -0.0095113600000000, -0.0046108400000000, 0.0038268000000000 ] - [ -0.0095024600000000, -0.0046193100000000, 0.0038417800000000 ] - [ -0.0095482100000000, 0.0045578400000000, 0.0038470600000000 ] - [ -0.0095542400000000, 0.0043474000000000, 0.0037250700000000 ] - [ -0.0095538900000000, 0.0043762500000000, 0.0038719100000000 ] - [ 0.0173945500000000, -0.0232313400000000, -0.0143402500000000 ] - [ -0.0095248400000000, 0.0045483500000000, 0.0038534500000000 ] - [ -0.0095206300000000, 0.0045383900000000, 0.0038897800000000 ] - [ 0.0096875100000000, 0.0046253100000000, -0.0036081000000000 ] - [ 0.0093668100000000, 0.0045972300000000, -0.0039855700000000 ] - [ 0.0095656800000000, 0.0046077300000000, -0.0038417200000000 ] - [ 0.0095305100000000, 0.0045991000000000, -0.0038282900000000 ] - [ 0.0095161900000000, 0.0045704100000000, -0.0038433200000000 ] - [ 0.0095076100000000, 0.0045684100000000, -0.0038568800000000 ] - [ 0.0003666000000000, -0.0023314100000000, -0.0081072100000000 ] - [ 0.0005246900000000, -0.0024144300000000, -0.0073927500000000 ] - [ 0.0008864200000000, -0.0027935600000000, -0.0074486200000000 ] - [ 0.0007137000000000, -0.0025596500000000, -0.0073480500000000 ] - [ 0.0005575100000000, -0.0023750200000000, -0.0074675900000000 ] - [ 0.0005488500000000, -0.0023291400000000, -0.0075268300000000 ] - [ -0.0001153500000000, -0.0080984900000000, 0.0046787800000000 ] - [ -0.0003011600000000, -0.0030054500000000, 0.0079477800000000 ] - [ -0.0005080400000000, -0.0023053500000000, 0.0075641200000000 ] - [ -0.0005270200000000, -0.0023509800000000, 0.0075549400000000 ] - [ -0.0007113900000000, -0.0023174600000000, 0.0074661200000000 ] - [ -0.0005659100000000, -0.0022917000000000, 0.0075174500000000 ] - [ -0.0008933400000000, 0.0024539300000000, 0.0069634300000000 ] - [ -0.0005691400000000, 0.0026656400000000, 0.0078945600000000 ] - [ -0.0006682900000000, 0.0023738200000000, 0.0074979200000000 ] - [ -0.0005674200000000, 0.0022713900000000, 0.0074223300000000 ] - [ -0.0006014400000000, 0.0025442200000000, 0.0075530400000000 ] - [ -0.0005901700000000, 0.0025308800000000, 0.0075917700000000 ] - [ 0.0005532400000000, 0.0022891700000000, -0.0074753500000000 ] - [ 0.0007650500000000, 0.0024886100000000, -0.0074000600000000 ] - [ 0.0000144900000000, 0.0028466600000000, -0.0078478600000000 ] - [ 0.0023563900000000, 0.0026725500000000, -0.0048766700000000 ] - [ 0.0005816400000000, 0.0025284400000000, -0.0076677600000000 ] - [ 0.0004753800000000, 0.0025094600000000, -0.0076361200000000 ] - [ 0.0035779400000000, -0.0001952000000000, 0.0010384200000000 ] - [ 0.0023163200000000, -0.0014123500000000, 0.0027240300000000 ] - [ 0.0033196400000000, -0.0009746600000000, 0.0004552900000000 ] - [ 0.0033248600000000, -0.0009570400000000, 0.0005312000000000 ] - [ 0.0026747700000000, -0.0001964100000000, -0.0015897800000000 ] - [ 0.0026509500000000, -0.0001762900000000, -0.0016054200000000 ] - [ -0.0032558700000000, -0.0010534900000000, -0.0004681200000000 ] - [ -0.0032097100000000, -0.0010714500000000, -0.0004209000000000 ] - [ -0.0027437500000000, -0.0003752500000000, 0.0014463200000000 ] - [ -0.0026295700000000, -0.0002575400000000, 0.0016704900000000 ] - [ -0.0037120700000000, -0.0001428100000000, -0.0009198200000000 ] - [ -0.0036978400000000, -0.0001425700000000, -0.0009235400000000 ] - [ -0.0028847700000000, -0.0032957500000000, 0.0001472700000000 ] - [ -0.0025864600000000, 0.0001977200000000, 0.0015778000000000 ] - [ -0.0035259900000000, -0.0051101000000000, 0.0017248600000000 ] - [ -0.0031260500000000, 0.0011031400000000, -0.0005959500000000 ] - [ -0.0037193600000000, 0.0002231100000000, -0.0009543500000000 ] - [ -0.0036964500000000, 0.0002059900000000, -0.0009531200000000 ] - [ 0.0038107900000000, 0.0001481800000000, 0.0008928300000000 ] - [ 0.0037700400000000, 0.0001115200000000, 0.0012091400000000 ] - [ 0.0026590100000000, 0.0002516000000000, -0.0016160800000000 ] - [ 0.0026036800000000, 0.0003076300000000, -0.0016619600000000 ] - [ 0.0032264500000000, 0.0011216300000000, 0.0004256200000000 ] - [ 0.0032181700000000, 0.0011655500000000, 0.0004679100000000 ]- atom: 49 displacement: [ -0.0009583929313035, 0.0000000000000000, 0.0099539682031453 ] forces: - [ -0.0036509500000000, 0.0038699700000000, 0.0038551400000000 ] - [ -0.0042576300000000, 0.0044893600000000, 0.0036697200000000 ] - [ -0.0044398300000000, 0.0043810500000000, 0.0038107200000000 ] - [ -0.0041691200000000, 0.0044278800000000, 0.0035613200000000 ] - [ -0.0042662900000000, 0.0044018700000000, 0.0037994100000000 ] - [ -0.0042708300000000, 0.0045227000000000, 0.0036861000000000 ] - [ 0.0139010100000000, 0.0076394700000000, 0.0032622000000000 ] - [ 0.0042874200000000, 0.0042839600000000, -0.0037070900000000 ] - [ 0.0041818600000000, 0.0044073000000000, -0.0037733100000000 ] - [ 0.0042801200000000, 0.0044679400000000, -0.0037011600000000 ] - [ 0.0041763400000000, 0.0042207500000000, -0.0039104600000000 ] - [ 0.0042690500000000, 0.0044678700000000, -0.0037113000000000 ] - [ 0.0043483500000000, -0.0045208900000000, -0.0036489000000000 ] - [ 0.0046799100000000, -0.0044245400000000, -0.0036439900000000 ] - [ 0.0041688200000000, -0.0043863000000000, -0.0037884900000000 ] - [ 0.0044853000000000, -0.0049574300000000, -0.0035585200000000 ] - [ 0.0042754600000000, -0.0045570300000000, -0.0038339800000000 ] - [ 0.0042796000000000, -0.0045739400000000, -0.0036974900000000 ] - [ -0.0044242800000000, -0.0045464600000000, 0.0039795700000000 ] - [ -0.0042580200000000, -0.0045069700000000, 0.0037617900000000 ] - [ -0.0039305400000000, -0.0049684900000000, 0.0036145600000000 ] - [ -0.0037973300000000, -0.0034370300000000, 0.0052178800000000 ] - [ -0.0042616200000000, -0.0044994100000000, 0.0037857900000000 ] - [ -0.0042540900000000, -0.0046157900000000, 0.0037012900000000 ] - [ -0.0000930000000000, -0.0096117400000000, -0.0004234600000000 ] - [ 0.0003356300000000, -0.0094708100000000, 0.0010296100000000 ] - [ -0.0001029500000000, -0.0088433800000000, 0.0013978400000000 ] - [ 0.0002624500000000, -0.0095605500000000, 0.0011612400000000 ] - [ 0.0002848600000000, -0.0095809200000000, 0.0011292300000000 ] - [ 0.0002689800000000, -0.0096465400000000, 0.0011666500000000 ] - [ -0.0007220400000000, -0.0099545300000000, -0.0009071800000000 ] - [ -0.0003359400000000, -0.0095702800000000, -0.0011397800000000 ] - [ 0.0010311200000000, -0.0075062100000000, -0.0020716300000000 ] - [ -0.0011454000000000, -0.0090903400000000, -0.0011311800000000 ] - [ -0.0003291900000000, -0.0097079100000000, -0.0011876700000000 ] - [ -0.0002506200000000, -0.0095646000000000, -0.0011698900000000 ] - [ -0.0002353700000000, 0.0101206900000000, -0.0012652500000000 ] - [ -0.0004966800000000, 0.0100082400000000, -0.0010635000000000 ] - [ -0.0006366000000000, 0.0099441800000000, -0.0013491600000000 ] - [ -0.0000843700000000, 0.0096459600000000, -0.0009248800000000 ] - [ -0.0003042300000000, 0.0097285800000000, -0.0013072300000000 ] - [ -0.0002718600000000, 0.0096562000000000, -0.0012142500000000 ] - [ 0.0009358700000000, 0.0090645000000000, 0.0016456900000000 ] - [ 0.0003935400000000, 0.0095972900000000, 0.0017143700000000 ] - [ 0.0001902200000000, 0.0095161500000000, 0.0013409200000000 ] - [ 0.0001608200000000, 0.0097334200000000, 0.0014839200000000 ] - [ 0.0001937400000000, 0.0097180500000000, 0.0013053300000000 ] - [ 0.0003548000000000, 0.0098329900000000, 0.0011537000000000 ] - [ 0.0208490300000000, -0.0251303000000000, -0.0573107800000000 ] - [ 0.0093239500000000, -0.0044862100000000, -0.0040720900000000 ] - [ 0.0094755500000000, -0.0046562700000000, -0.0040367000000000 ] - [ 0.0095027300000000, -0.0045673500000000, -0.0038234300000000 ] - [ 0.0094820500000000, -0.0045466600000000, -0.0040350800000000 ] - [ 0.0095311800000000, -0.0045549900000000, -0.0038201200000000 ] - [ -0.0092521200000000, -0.0046484300000000, 0.0040205300000000 ] - [ -0.0097116800000000, -0.0046707100000000, 0.0040622500000000 ] - [ -0.0093691000000000, -0.0043435700000000, 0.0040079500000000 ] - [ -0.0093281100000000, -0.0045592500000000, 0.0040978200000000 ] - [ -0.0094872700000000, -0.0046188900000000, 0.0038500200000000 ] - [ -0.0095326300000000, -0.0046049500000000, 0.0038069200000000 ] - [ -0.0095222100000000, 0.0045525800000000, 0.0038547100000000 ] - [ -0.0095239400000000, 0.0046729900000000, 0.0038062300000000 ] - [ -0.0095074800000000, 0.0045522400000000, 0.0038855300000000 ] - [ -0.0346445700000000, 0.0256613600000000, 0.0289129000000000 ] - [ -0.0095042100000000, 0.0045910800000000, 0.0038578900000000 ] - [ -0.0095900700000000, 0.0045554800000000, 0.0038319800000000 ] - [ 0.0098905500000000, 0.0048197100000000, -0.0039658800000000 ] - [ 0.0098383300000000, 0.0044761300000000, -0.0032358500000000 ] - [ 0.0094612800000000, 0.0045562700000000, -0.0037611200000000 ] - [ 0.0096235900000000, 0.0045737300000000, -0.0035335200000000 ] - [ 0.0094878200000000, 0.0045841700000000, -0.0038982400000000 ] - [ 0.0095435100000000, 0.0045717200000000, -0.0038040900000000 ] - [ 0.0000620000000000, -0.0016544800000000, -0.0075123100000000 ] - [ 0.0006201000000000, -0.0024391500000000, -0.0073802000000000 ] - [ 0.0012121400000000, -0.0051547900000000, -0.0080549300000000 ] - [ 0.0004511300000000, -0.0025551700000000, -0.0077142600000000 ] - [ 0.0005015900000000, -0.0025041700000000, -0.0075504900000000 ] - [ 0.0006129000000000, -0.0024614900000000, -0.0074354400000000 ] - [ 0.0045497100000000, -0.0001056400000000, 0.0304981600000000 ] - [ -0.0002280800000000, -0.0021727300000000, 0.0076564300000000 ] - [ -0.0003022200000000, -0.0025129200000000, 0.0077436700000000 ] - [ -0.0006249000000000, -0.0025731800000000, 0.0074676300000000 ] - [ -0.0002497000000000, -0.0023545300000000, 0.0074568300000000 ] - [ -0.0005689100000000, -0.0025073500000000, 0.0074524200000000 ] - [ -0.0008582000000000, 0.0017724900000000, 0.0077108500000000 ] - [ -0.0007375300000000, 0.0017131500000000, 0.0067005800000000 ] - [ -0.0005971200000000, 0.0025584700000000, 0.0076413900000000 ] - [ -0.0009242500000000, 0.0028355400000000, 0.0070622600000000 ] - [ -0.0005484700000000, 0.0023205300000000, 0.0076993000000000 ] - [ -0.0006338700000000, 0.0024459300000000, 0.0074595000000000 ] - [ 0.0005737800000000, 0.0023757500000000, -0.0076245300000000 ] - [ 0.0005038300000000, 0.0020764500000000, -0.0074022400000000 ] - [ 0.0001602800000000, 0.0019725900000000, -0.0071778000000000 ] - [ 0.0010109700000000, 0.0002727600000000, -0.0133635800000000 ] - [ 0.0005522600000000, 0.0025335700000000, -0.0077355000000000 ] - [ 0.0006309200000000, 0.0025178200000000, -0.0076193800000000 ] - [ 0.0038432900000000, -0.0001580600000000, 0.0012839500000000 ] - [ 0.0013304800000000, -0.0019010100000000, 0.0038028000000000 ] - [ 0.0030896100000000, -0.0012187600000000, 0.0004713100000000 ] - [ 0.0031500900000000, -0.0011303700000000, 0.0006150600000000 ] - [ 0.0026075800000000, -0.0001933500000000, -0.0015957200000000 ] - [ 0.0026907600000000, -0.0002090300000000, -0.0015780900000000 ] - [ -0.0031424700000000, -0.0010208400000000, -0.0004490300000000 ] - [ -0.0032845200000000, -0.0010769300000000, -0.0004370900000000 ] - [ -0.0023144900000000, -0.0003426900000000, 0.0016162200000000 ] - [ -0.0032393100000000, -0.0003776200000000, 0.0015371300000000 ] - [ -0.0036391100000000, -0.0001645800000000, -0.0009104000000000 ] - [ -0.0037484500000000, -0.0001701700000000, -0.0009318100000000 ] - [ -0.0022356800000000, 0.0011184300000000, 0.0020097000000000 ] - [ -0.0027797500000000, 0.0001775900000000, 0.0015954100000000 ] - [ -0.0031428600000000, -0.0011034900000000, 0.0003670800000000 ] - [ -0.0034415100000000, 0.0012557200000000, -0.0004150000000000 ] - [ -0.0036656000000000, 0.0002072500000000, -0.0009638100000000 ] - [ -0.0037620600000000, 0.0001884000000000, -0.0009553100000000 ] - [ 0.0035384900000000, 0.0001251800000000, 0.0006403800000000 ] - [ 0.0034848000000000, 0.0000053800000000, -0.0000123700000000 ] - [ 0.0026161400000000, 0.0002251400000000, -0.0016301700000000 ] - [ 0.0026515300000000, 0.0003267200000000, -0.0016735300000000 ] - [ 0.0031831300000000, 0.0011286600000000, 0.0004322800000000 ] - [ 0.0032489000000000, 0.0010848100000000, 0.0004005500000000 ]- atom: 49 displacement: [ 0.0009583929313035, 0.0000000000000000, -0.0099539682031453 ] forces: - [ -0.0048423500000000, 0.0051269800000000, 0.0036374500000000 ] - [ -0.0042448900000000, 0.0044971600000000, 0.0038049300000000 ] - [ -0.0040775200000000, 0.0045740700000000, 0.0036744700000000 ] - [ -0.0043461800000000, 0.0045325200000000, 0.0039251400000000 ] - [ -0.0042522700000000, 0.0046414200000000, 0.0036794500000000 ] - [ -0.0042480100000000, 0.0045205600000000, 0.0037929500000000 ] - [ -0.0053344100000000, 0.0013966700000000, -0.0106890000000000 ] - [ 0.0042349500000000, 0.0047599200000000, -0.0037771800000000 ] - [ 0.0043197900000000, 0.0045804300000000, -0.0037013300000000 ] - [ 0.0042216500000000, 0.0045182400000000, -0.0037731100000000 ] - [ 0.0043393900000000, 0.0047426700000000, -0.0035764900000000 ] - [ 0.0042467800000000, 0.0044933000000000, -0.0037766400000000 ] - [ 0.0041766000000000, -0.0045131300000000, -0.0038124300000000 ] - [ 0.0038343200000000, -0.0046186300000000, -0.0038328400000000 ] - [ 0.0043476800000000, -0.0045744300000000, -0.0037006200000000 ] - [ 0.0040282200000000, -0.0040101100000000, -0.0039277700000000 ] - [ 0.0042268000000000, -0.0044284700000000, -0.0036417400000000 ] - [ 0.0042222200000000, -0.0044129900000000, -0.0037772600000000 ] - [ -0.0040918100000000, -0.0044145700000000, 0.0035070500000000 ] - [ -0.0042578400000000, -0.0044544800000000, 0.0037254000000000 ] - [ -0.0045801300000000, -0.0040151300000000, 0.0038678300000000 ] - [ -0.0046967200000000, -0.0055390300000000, 0.0022672300000000 ] - [ -0.0042569400000000, -0.0045432400000000, 0.0036935500000000 ] - [ -0.0042651500000000, -0.0044283300000000, 0.0037772500000000 ] - [ 0.0006480100000000, -0.0096561000000000, 0.0028200400000000 ] - [ 0.0002100800000000, -0.0098095600000000, 0.0013888300000000 ] - [ 0.0006421800000000, -0.0104262500000000, 0.0010097800000000 ] - [ 0.0002751200000000, -0.0097038200000000, 0.0012471300000000 ] - [ 0.0002607500000000, -0.0097377900000000, 0.0012856300000000 ] - [ 0.0002765800000000, -0.0096711400000000, 0.0012484900000000 ] - [ 0.0001854300000000, -0.0093132700000000, -0.0015046000000000 ] - [ -0.0002022900000000, -0.0096953600000000, -0.0012691700000000 ] - [ -0.0015559900000000, -0.0117981700000000, -0.0003539100000000 ] - [ 0.0005944400000000, -0.0102282000000000, -0.0012919600000000 ] - [ -0.0002180700000000, -0.0095743300000000, -0.0012316700000000 ] - [ -0.0002969600000000, -0.0097153800000000, -0.0012498800000000 ] - [ -0.0003087000000000, 0.0091946600000000, -0.0011492200000000 ] - [ -0.0000495100000000, 0.0093114600000000, -0.0013513600000000 ] - [ 0.0001087900000000, 0.0093239900000000, -0.0010696300000000 ] - [ -0.0004545300000000, 0.0096166600000000, -0.0014814400000000 ] - [ -0.0002427700000000, 0.0095498000000000, -0.0011126400000000 ] - [ -0.0002751300000000, 0.0096240000000000, -0.0012058700000000 ] - [ -0.0003774300000000, 0.0101971400000000, 0.0007153700000000 ] - [ 0.0001509600000000, 0.0096859000000000, 0.0006982700000000 ] - [ 0.0003580500000000, 0.0098023800000000, 0.0010748300000000 ] - [ 0.0003841700000000, 0.0095838800000000, 0.0009313500000000 ] - [ 0.0003437100000000, 0.0095485300000000, 0.0011021400000000 ] - [ 0.0001824000000000, 0.0094309900000000, 0.0012552000000000 ] - [ -0.0019626700000000, 0.0154779500000000, 0.0489457100000000 ] - [ 0.0096937900000000, -0.0047153700000000, -0.0036166700000000 ] - [ 0.0095315700000000, -0.0045088200000000, -0.0036541300000000 ] - [ 0.0095044100000000, -0.0045985000000000, -0.0038684400000000 ] - [ 0.0095519900000000, -0.0045721400000000, -0.0036511400000000 ] - [ 0.0095025700000000, -0.0045622200000000, -0.0038680800000000 ] - [ -0.0097527600000000, -0.0045159500000000, 0.0036718000000000 ] - [ -0.0092962800000000, -0.0044964400000000, 0.0036291000000000 ] - [ -0.0096668100000000, -0.0047716000000000, 0.0036788000000000 ] - [ -0.0097047200000000, -0.0045570900000000, 0.0035884600000000 ] - [ -0.0095307700000000, -0.0045837700000000, 0.0038395000000000 ] - [ -0.0094854000000000, -0.0045975500000000, 0.0038825500000000 ] - [ -0.0095118000000000, 0.0045644600000000, 0.0038334300000000 ] - [ -0.0095098100000000, 0.0044443900000000, 0.0038821700000000 ] - [ -0.0094989500000000, 0.0046097600000000, 0.0038083900000000 ] - [ 0.0152213900000000, -0.0161327300000000, -0.0211848700000000 ] - [ -0.0095134800000000, 0.0046115100000000, 0.0038318300000000 ] - [ -0.0094277100000000, 0.0046477200000000, 0.0038569500000000 ] - [ 0.0091279000000000, 0.0043833800000000, -0.0037250900000000 ] - [ 0.0091790900000000, 0.0047266200000000, -0.0044544200000000 ] - [ 0.0095708100000000, 0.0045608000000000, -0.0039277000000000 ] - [ 0.0094094500000000, 0.0045430300000000, -0.0041541500000000 ] - [ 0.0095190800000000, 0.0045816500000000, -0.0037938900000000 ] - [ 0.0094635400000000, 0.0045940900000000, -0.0038880700000000 ] - [ 0.0010781200000000, -0.0032705100000000, -0.0075721700000000 ] - [ 0.0005249100000000, -0.0024752800000000, -0.0077016800000000 ] - [ -0.0000602600000000, 0.0002701500000000, -0.0070174200000000 ] - [ 0.0006931900000000, -0.0023295400000000, -0.0073562100000000 ] - [ 0.0006384600000000, -0.0023690700000000, -0.0075406000000000 ] - [ 0.0005268400000000, -0.0024132700000000, -0.0076550000000000 ] - [ -0.0051564000000000, -0.0046441900000000, -0.0147579500000000 ] - [ -0.0009098300000000, -0.0027019900000000, 0.0074347300000000 ] - [ -0.0008423700000000, -0.0024000500000000, 0.0073364700000000 ] - [ -0.0005196700000000, -0.0023422000000000, 0.0076141800000000 ] - [ -0.0008959300000000, -0.0025287000000000, 0.0076144700000000 ] - [ -0.0005754300000000, -0.0023765400000000, 0.0076200100000000 ] - [ -0.0002811200000000, 0.0031067900000000, 0.0073810100000000 ] - [ -0.0004004000000000, 0.0031561600000000, 0.0083917500000000 ] - [ -0.0005463600000000, 0.0023224000000000, 0.0074320400000000 ] - [ -0.0002203800000000, 0.0020516800000000, 0.0080115600000000 ] - [ -0.0005952200000000, 0.0025965900000000, 0.0073828200000000 ] - [ -0.0005105200000000, 0.0024690700000000, 0.0076227300000000 ] - [ 0.0005701600000000, 0.0025059800000000, -0.0074478300000000 ] - [ 0.0006406600000000, 0.0028104700000000, -0.0076717800000000 ] - [ 0.0009721500000000, 0.0029370600000000, -0.0079002200000000 ] - [ 0.0001077900000000, 0.0046353300000000, -0.0017541200000000 ] - [ 0.0005862700000000, 0.0023390000000000, -0.0073555200000000 ] - [ 0.0005093700000000, 0.0023565200000000, -0.0074713400000000 ] - [ 0.0035868500000000, -0.0001899300000000, 0.0005995600000000 ] - [ 0.0060256300000000, 0.0015024200000000, -0.0018655900000000 ] - [ 0.0033363900000000, -0.0009861800000000, 0.0004010000000000 ] - [ 0.0032751700000000, -0.0010788200000000, 0.0002575000000000 ] - [ 0.0026996900000000, -0.0002669800000000, -0.0015943900000000 ] - [ 0.0026164800000000, -0.0002512100000000, -0.0016121500000000 ] - [ -0.0032836700000000, -0.0011842300000000, -0.0004239100000000 ] - [ -0.0031418100000000, -0.0011278800000000, -0.0004359600000000 ] - [ -0.0029909300000000, -0.0001177700000000, 0.0015727600000000 ] - [ -0.0020675800000000, -0.0000827800000000, 0.0016528400000000 ] - [ -0.0037857600000000, -0.0001799800000000, -0.0009734500000000 ] - [ -0.0036763200000000, -0.0001743700000000, -0.0009521100000000 ] - [ -0.0030679400000000, -0.0006674200000000, 0.0011767000000000 ] - [ -0.0025273000000000, 0.0002828200000000, 0.0015944900000000 ] - [ -0.0032800100000000, 0.0033429200000000, -0.0012491400000000 ] - [ -0.0029843300000000, 0.0009498300000000, -0.0004578800000000 ] - [ -0.0037592600000000, 0.0001375000000000, -0.0009197300000000 ] - [ -0.0036628400000000, 0.0001563100000000, -0.0009281100000000 ] - [ 0.0038859400000000, 0.0002197000000000, 0.0012425400000000 ] - [ 0.0039420200000000, 0.0003403900000000, 0.0019038300000000 ] - [ 0.0026910400000000, 0.0002352800000000, -0.0015594900000000 ] - [ 0.0026559700000000, 0.0001335400000000, -0.0015164400000000 ] - [ 0.0032430100000000, 0.0010761700000000, 0.0004406300000000 ] - [ 0.0031776000000000, 0.0011202000000000, 0.0004725800000000 ]- atom: 73 displacement: [ 0.0099992140782013, 0.0000000000000000, 0.0001253707234587 ] forces: - [ 0.0103929700000000, 0.0043307800000000, 0.0089386300000000 ] - [ -0.0041321200000000, 0.0043736300000000, 0.0036157200000000 ] - [ -0.0043008700000000, 0.0044804600000000, 0.0039220900000000 ] - [ -0.0042987500000000, 0.0044547200000000, 0.0037427200000000 ] - [ -0.0042149200000000, 0.0038248100000000, 0.0040267600000000 ] - [ -0.0042668100000000, 0.0045681700000000, 0.0037243400000000 ] - [ 0.0028464200000000, 0.0071632900000000, -0.0021066200000000 ] - [ 0.0041041100000000, 0.0044434800000000, -0.0034256300000000 ] - [ 0.0042799500000000, 0.0047592300000000, -0.0036476700000000 ] - [ 0.0042911300000000, 0.0046125700000000, -0.0036723000000000 ] - [ 0.0089700500000000, 0.0025991500000000, -0.0058405000000000 ] - [ 0.0043107000000000, 0.0046395400000000, -0.0036146400000000 ] - [ 0.0040545700000000, -0.0050109000000000, -0.0037095800000000 ] - [ 0.0038125900000000, -0.0044748200000000, -0.0040057600000000 ] - [ 0.0042504600000000, -0.0043915100000000, -0.0037860600000000 ] - [ 0.0042737000000000, -0.0045092200000000, -0.0036907300000000 ] - [ 0.0043233100000000, -0.0045554200000000, -0.0041533000000000 ] - [ 0.0042330000000000, -0.0044042200000000, -0.0037744000000000 ] - [ -0.0039878100000000, -0.0034865800000000, 0.0007534800000000 ] - [ -0.0047660000000000, -0.0043951700000000, 0.0037519000000000 ] - [ -0.0042256200000000, -0.0044818800000000, 0.0037403600000000 ] - [ -0.0046534900000000, -0.0047162600000000, 0.0035167000000000 ] - [ -0.0040732600000000, -0.0042993100000000, 0.0035918500000000 ] - [ -0.0042877400000000, -0.0045597600000000, 0.0036886800000000 ] - [ 0.0101358400000000, -0.0187245500000000, -0.0036798500000000 ] - [ -0.0000899700000000, -0.0093242800000000, 0.0007109900000000 ] - [ -0.0002020600000000, -0.0088462800000000, 0.0016728400000000 ] - [ 0.0002828700000000, -0.0096399600000000, 0.0011989700000000 ] - [ -0.0002027300000000, -0.0084321600000000, 0.0027646900000000 ] - [ 0.0001745000000000, -0.0094809000000000, 0.0012570600000000 ] - [ -0.0036682800000000, -0.0086733300000000, -0.0010796300000000 ] - [ -0.0004352700000000, -0.0095891400000000, -0.0011788800000000 ] - [ 0.0005633100000000, -0.0075081200000000, -0.0020146400000000 ] - [ -0.0003605800000000, -0.0097364400000000, -0.0011254900000000 ] - [ -0.0002406800000000, -0.0094599900000000, -0.0011907500000000 ] - [ -0.0002734800000000, -0.0096467100000000, -0.0012081500000000 ] - [ 0.0017320200000000, 0.0101606500000000, -0.0000326900000000 ] - [ -0.0004928000000000, 0.0094711800000000, -0.0016344800000000 ] - [ 0.0004329600000000, 0.0090075000000000, -0.0019178100000000 ] - [ -0.0002526900000000, 0.0096656900000000, -0.0013957600000000 ] - [ -0.0004309000000000, 0.0096449900000000, -0.0011757000000000 ] - [ -0.0003543800000000, 0.0097960400000000, -0.0011470300000000 ] - [ 0.0001499400000000, 0.0101200600000000, 0.0019164700000000 ] - [ 0.0002454800000000, 0.0096303100000000, 0.0012786600000000 ] - [ 0.0003592000000000, 0.0099547000000000, 0.0011955500000000 ] - [ 0.0002908600000000, 0.0096830400000000, 0.0011552900000000 ] - [ 0.0002336600000000, 0.0102973800000000, 0.0009335200000000 ] - [ 0.0003638800000000, 0.0095940900000000, 0.0010621100000000 ] - [ 0.0090658300000000, -0.0043880400000000, -0.0043958200000000 ] - [ 0.0096978500000000, -0.0045570800000000, -0.0037769800000000 ] - [ 0.0094951600000000, -0.0045714600000000, -0.0039159100000000 ] - [ 0.0095513100000000, -0.0045624000000000, -0.0037970000000000 ] - [ 0.0101200200000000, -0.0048762300000000, -0.0031551800000000 ] - [ 0.0099047900000000, -0.0047033500000000, -0.0039326600000000 ] - [ 0.0010869300000000, -0.0041739600000000, 0.0102267600000000 ] - [ -0.0096731400000000, -0.0043094000000000, 0.0041739700000000 ] - [ -0.0093148300000000, -0.0046983500000000, 0.0041867500000000 ] - [ -0.0095456800000000, -0.0045528200000000, 0.0038437500000000 ] - [ -0.0094674600000000, -0.0045352400000000, 0.0041231200000000 ] - [ -0.0095297000000000, -0.0045562000000000, 0.0037894400000000 ] - [ -0.0105553600000000, 0.0048919000000000, 0.0034576000000000 ] - [ -0.0097452200000000, 0.0045528900000000, 0.0036406100000000 ] - [ -0.0096770500000000, 0.0046788900000000, 0.0038054500000000 ] - [ -0.0096646500000000, 0.0045810500000000, 0.0034710300000000 ] - [ -0.0094915600000000, 0.0046302300000000, 0.0038713800000000 ] - [ -0.0095489900000000, 0.0046186200000000, 0.0037780700000000 ] - [ 0.0107842600000000, 0.0040462800000000, -0.0041238200000000 ] - [ 0.0156086800000000, 0.0064276000000000, -0.0028309500000000 ] - [ 0.0095575100000000, 0.0045684000000000, -0.0038592400000000 ] - [ 0.0095108000000000, 0.0044628200000000, -0.0037849900000000 ] - [ 0.0093213700000000, 0.0045649500000000, -0.0038624900000000 ] - [ 0.0094922100000000, 0.0047775800000000, -0.0039140500000000 ] - [ -0.0502153400000000, 0.0034353400000000, -0.0080742600000000 ] - [ 0.0005122400000000, -0.0028161100000000, -0.0075600400000000 ] - [ 0.0008023800000000, -0.0035687600000000, -0.0086491100000000 ] - [ 0.0006001500000000, -0.0023930400000000, -0.0073978600000000 ] - [ 0.0007957200000000, -0.0028571000000000, -0.0082816800000000 ] - [ 0.0005994900000000, -0.0026567700000000, -0.0075702700000000 ] - [ -0.0008824100000000, -0.0081414400000000, 0.0092919700000000 ] - [ -0.0007763800000000, -0.0022885400000000, 0.0071162000000000 ] - [ -0.0005681100000000, -0.0028387100000000, 0.0076762200000000 ] - [ -0.0006865300000000, -0.0024689700000000, 0.0074181000000000 ] - [ -0.0008142600000000, -0.0000970500000000, 0.0054686800000000 ] - [ -0.0007826000000000, -0.0025777700000000, 0.0074131200000000 ] - [ 0.0005148800000000, 0.0015172700000000, 0.0057725600000000 ] - [ 0.0011205300000000, 0.0026603200000000, 0.0089550000000000 ] - [ -0.0008756400000000, 0.0023959200000000, 0.0077072700000000 ] - [ -0.0006273600000000, 0.0025301300000000, 0.0074739100000000 ] - [ -0.0002948000000000, 0.0021487700000000, 0.0075065700000000 ] - [ -0.0004629700000000, 0.0020938700000000, 0.0075114800000000 ] - [ 0.0022187200000000, 0.0015412200000000, -0.0074575800000000 ] - [ 0.0007866000000000, 0.0023818300000000, -0.0070202500000000 ] - [ 0.0007124900000000, 0.0024307600000000, -0.0074933900000000 ] - [ 0.0010136000000000, 0.0026235200000000, -0.0069178600000000 ] - [ 0.0006143000000000, 0.0019628000000000, -0.0076573200000000 ] - [ 0.0006337900000000, 0.0023588100000000, -0.0073572800000000 ] - [ 0.0048145900000000, 0.0011381100000000, -0.0024356900000000 ] - [ 0.0045859100000000, -0.0001980800000000, 0.0008823900000000 ] - [ 0.0030100700000000, -0.0012154300000000, 0.0004097000000000 ] - [ 0.0033281300000000, -0.0011318600000000, 0.0004179800000000 ] - [ 0.0026190700000000, -0.0002901200000000, -0.0016618800000000 ] - [ 0.0027063600000000, -0.0002770100000000, -0.0015850900000000 ] - [ -0.0019715300000000, -0.0002363200000000, -0.0010929300000000 ] - [ -0.0017475400000000, -0.0021943200000000, -0.0015599400000000 ] - [ -0.0025171100000000, -0.0002116600000000, 0.0013340700000000 ] - [ -0.0028311300000000, 0.0001856800000000, 0.0014485200000000 ] - [ -0.0036366600000000, -0.0002241000000000, -0.0009673700000000 ] - [ -0.0037578400000000, -0.0002254100000000, -0.0009828600000000 ] - [ -0.0024748400000000, 0.0004782200000000, 0.0021166800000000 ] - [ -0.0023973300000000, 0.0001530700000000, 0.0027150600000000 ] - [ -0.0031124800000000, 0.0009973900000000, -0.0002964200000000 ] - [ -0.0032652400000000, 0.0011398400000000, -0.0003984600000000 ] - [ -0.0036581800000000, 0.0000588200000000, -0.0008904700000000 ] - [ -0.0037777400000000, 0.0001224500000000, -0.0009011100000000 ] - [ 0.0031714600000000, 0.0018987900000000, 0.0014213400000000 ] - [ 0.0038257400000000, 0.0002850800000000, 0.0010857300000000 ] - [ 0.0025830600000000, 0.0001806200000000, -0.0015937500000000 ] - [ 0.0027111200000000, 0.0001896600000000, -0.0015840300000000 ] - [ 0.0027282000000000, -0.0002921000000000, 0.0009417200000000 ] - [ 0.0032460300000000, 0.0010471300000000, 0.0003324600000000 ]- atom: 73 displacement: [ -0.0099992140782013, 0.0000000000000000, -0.0001253707234587 ] forces: - [ -0.0191459700000000, 0.0047756100000000, -0.0017391200000000 ] - [ -0.0043707300000000, 0.0046126400000000, 0.0038619500000000 ] - [ -0.0042131700000000, 0.0044798000000000, 0.0035616600000000 ] - [ -0.0042173600000000, 0.0045065600000000, 0.0037459900000000 ] - [ -0.0043048700000000, 0.0052206100000000, 0.0034475800000000 ] - [ -0.0042516000000000, 0.0044747600000000, 0.0037557500000000 ] - [ 0.0056630100000000, 0.0018603800000000, -0.0053627600000000 ] - [ 0.0044146600000000, 0.0046006300000000, -0.0040561700000000 ] - [ 0.0042214200000000, 0.0042241900000000, -0.0038300800000000 ] - [ 0.0042108000000000, 0.0043737600000000, -0.0038033600000000 ] - [ -0.0005023600000000, 0.0063154000000000, -0.0016658800000000 ] - [ 0.0042051000000000, 0.0043218200000000, -0.0038741300000000 ] - [ 0.0044695100000000, -0.0040349300000000, -0.0037793100000000 ] - [ 0.0047168300000000, -0.0045840700000000, -0.0034447200000000 ] - [ 0.0042656900000000, -0.0045695000000000, -0.0037019900000000 ] - [ 0.0042420700000000, -0.0044506800000000, -0.0037983700000000 ] - [ 0.0041787400000000, -0.0044315300000000, -0.0033224800000000 ] - [ 0.0042691900000000, -0.0045826600000000, -0.0037008400000000 ] - [ -0.0045178300000000, -0.0054886400000000, 0.0067464600000000 ] - [ -0.0037511900000000, -0.0045689800000000, 0.0037341200000000 ] - [ -0.0042781200000000, -0.0045123900000000, 0.0037322600000000 ] - [ -0.0038500000000000, -0.0042674300000000, 0.0039593400000000 ] - [ -0.0044474200000000, -0.0047449900000000, 0.0038903800000000 ] - [ -0.0042314900000000, -0.0044833800000000, 0.0037910400000000 ] - [ -0.0095349900000000, -0.0004616900000000, 0.0061089600000000 ] - [ 0.0006347600000000, -0.0099591000000000, 0.0017104300000000 ] - [ 0.0007402600000000, -0.0104182200000000, 0.0007350200000000 ] - [ 0.0002541600000000, -0.0096254800000000, 0.0012104300000000 ] - [ 0.0007717400000000, -0.0108819300000000, -0.0003695800000000 ] - [ 0.0003714100000000, -0.0098374900000000, 0.0011588800000000 ] - [ 0.0031775200000000, -0.0106215100000000, -0.0013524400000000 ] - [ -0.0001015500000000, -0.0096776200000000, -0.0012311500000000 ] - [ -0.0011087100000000, -0.0118064600000000, -0.0003984100000000 ] - [ -0.0001854400000000, -0.0095829200000000, -0.0012903100000000 ] - [ -0.0003079000000000, -0.0098196800000000, -0.0012276600000000 ] - [ -0.0002738900000000, -0.0096338900000000, -0.0012119600000000 ] - [ -0.0023034300000000, 0.0091495000000000, -0.0023589300000000 ] - [ -0.0000551400000000, 0.0098481000000000, -0.0007817200000000 ] - [ -0.0009650000000000, 0.0102343900000000, -0.0005071600000000 ] - [ -0.0002859700000000, 0.0095991800000000, -0.0010121400000000 ] - [ -0.0001124600000000, 0.0096346800000000, -0.0012489100000000 ] - [ -0.0001921100000000, 0.0094825300000000, -0.0012734700000000 ] - [ 0.0003948200000000, 0.0091618500000000, 0.0005070200000000 ] - [ 0.0003041800000000, 0.0096488800000000, 0.0011417300000000 ] - [ 0.0001851800000000, 0.0093601800000000, 0.0012224300000000 ] - [ 0.0002543600000000, 0.0096345000000000, 0.0012600100000000 ] - [ 0.0002997300000000, 0.0089680800000000, 0.0014795200000000 ] - [ 0.0001719500000000, 0.0096644700000000, 0.0013477200000000 ] - [ 0.0099540100000000, -0.0048106400000000, -0.0032904700000000 ] - [ 0.0093209600000000, -0.0046476600000000, -0.0039128300000000 ] - [ 0.0095114400000000, -0.0045945400000000, -0.0037760900000000 ] - [ 0.0094555200000000, -0.0046039000000000, -0.0038956300000000 ] - [ 0.0089052800000000, -0.0042401100000000, -0.0045374400000000 ] - [ 0.0091325800000000, -0.0044154900000000, -0.0037590200000000 ] - [ -0.0197539100000000, -0.0050337000000000, -0.0020986400000000 ] - [ -0.0093348600000000, -0.0048538900000000, 0.0035195600000000 ] - [ -0.0097198300000000, -0.0044192100000000, 0.0035002100000000 ] - [ -0.0094879900000000, -0.0045645200000000, 0.0038451000000000 ] - [ -0.0095521700000000, -0.0046687300000000, 0.0035664800000000 ] - [ -0.0094886000000000, -0.0046467200000000, 0.0039013000000000 ] - [ -0.0084844200000000, 0.0042286100000000, 0.0042324100000000 ] - [ -0.0092874200000000, 0.0045643400000000, 0.0040445700000000 ] - [ -0.0093324300000000, 0.0044869600000000, 0.0038867100000000 ] - [ -0.0093405000000000, 0.0045852600000000, 0.0042209900000000 ] - [ -0.0095273800000000, 0.0045719300000000, 0.0038171900000000 ] - [ -0.0094688400000000, 0.0045838600000000, 0.0039118100000000 ] - [ 0.0082106300000000, 0.0051534300000000, -0.0035649300000000 ] - [ 0.0034903400000000, 0.0027892300000000, -0.0047591600000000 ] - [ 0.0094771300000000, 0.0045488200000000, -0.0038283000000000 ] - [ 0.0095226800000000, 0.0046543700000000, -0.0039039800000000 ] - [ 0.0096855500000000, 0.0046018500000000, -0.0038285700000000 ] - [ 0.0095142100000000, 0.0043901100000000, -0.0037788100000000 ] - [ 0.0511743000000000, -0.0084237200000000, -0.0072146700000000 ] - [ 0.0006310300000000, -0.0020974900000000, -0.0075246100000000 ] - [ 0.0003416200000000, -0.0013140300000000, -0.0064204700000000 ] - [ 0.0005438600000000, -0.0024910000000000, -0.0076761100000000 ] - [ 0.0003442700000000, -0.0020190100000000, -0.0067978400000000 ] - [ 0.0005391600000000, -0.0022163000000000, -0.0075219300000000 ] - [ -0.0002811600000000, 0.0032607300000000, 0.0057849400000000 ] - [ -0.0003634300000000, -0.0025834800000000, 0.0079766900000000 ] - [ -0.0005751500000000, -0.0020759400000000, 0.0074060900000000 ] - [ -0.0004573800000000, -0.0024452700000000, 0.0076649200000000 ] - [ -0.0003091800000000, -0.0048027500000000, 0.0096186400000000 ] - [ -0.0003619400000000, -0.0023054900000000, 0.0076606000000000 ] - [ -0.0016615700000000, 0.0033712800000000, 0.0093493600000000 ] - [ -0.0022478000000000, 0.0022456400000000, 0.0060883300000000 ] - [ -0.0002726300000000, 0.0024964600000000, 0.0073686300000000 ] - [ -0.0005155700000000, 0.0023539500000000, 0.0075993100000000 ] - [ -0.0008494200000000, 0.0027696700000000, 0.0075728900000000 ] - [ -0.0006814800000000, 0.0028237700000000, 0.0075725300000000 ] - [ -0.0010791800000000, 0.0033504400000000, -0.0076015600000000 ] - [ 0.0003599500000000, 0.0025141300000000, -0.0080528900000000 ] - [ 0.0004333800000000, 0.0024854800000000, -0.0075878600000000 ] - [ 0.0001277000000000, 0.0022882700000000, -0.0081665300000000 ] - [ 0.0005268800000000, 0.0029125600000000, -0.0074322200000000 ] - [ 0.0005056700000000, 0.0025164500000000, -0.0077338000000000 ] - [ 0.0026299600000000, -0.0014603400000000, 0.0042641200000000 ] - [ 0.0028386300000000, -0.0001464900000000, 0.0009984400000000 ] - [ 0.0034169600000000, -0.0009888900000000, 0.0004633500000000 ] - [ 0.0030971000000000, -0.0010729400000000, 0.0004548200000000 ] - [ 0.0026871700000000, -0.0001687100000000, -0.0015261400000000 ] - [ 0.0026001800000000, -0.0001830200000000, -0.0016055300000000 ] - [ -0.0044877800000000, -0.0019889000000000, 0.0002204000000000 ] - [ -0.0046593900000000, -0.0000215700000000, 0.0006860400000000 ] - [ -0.0027893400000000, -0.0002483700000000, 0.0018565200000000 ] - [ -0.0024743600000000, -0.0006448300000000, 0.0017420500000000 ] - [ -0.0037885700000000, -0.0001204500000000, -0.0009165500000000 ] - [ -0.0036667800000000, -0.0001190000000000, -0.0009002300000000 ] - [ -0.0028363200000000, -0.0000163200000000, 0.0010770600000000 ] - [ -0.0029068800000000, 0.0003073200000000, 0.0004738600000000 ] - [ -0.0033148000000000, 0.0012081100000000, -0.0005773100000000 ] - [ -0.0031603200000000, 0.0010648800000000, -0.0004745000000000 ] - [ -0.0037678900000000, 0.0002858500000000, -0.0009924600000000 ] - [ -0.0036460600000000, 0.0002226300000000, -0.0009818700000000 ] - [ 0.0042530000000000, -0.0015524000000000, 0.0004606800000000 ] - [ 0.0035948300000000, 0.0000590800000000, 0.0007983100000000 ] - [ 0.0027246300000000, 0.0002798900000000, -0.0015961300000000 ] - [ 0.0025953600000000, 0.0002705400000000, -0.0016060000000000 ] - [ 0.0037004100000000, 0.0024955300000000, -0.0000701000000000 ] - [ 0.0031779500000000, 0.0011570800000000, 0.0005406400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0080335400000000, 0.0091520700000000, -0.0000070100000000 ] - [ -0.0041339200000000, 0.0045141000000000, 0.0041226400000000 ] - [ -0.0042863300000000, 0.0040679500000000, 0.0040191900000000 ] - [ -0.0041630300000000, 0.0043257400000000, 0.0038423500000000 ] - [ -0.0040305500000000, 0.0046729600000000, 0.0036911400000000 ] - [ -0.0041859800000000, 0.0045128000000000, 0.0036778300000000 ] - [ 0.0076413200000000, 0.0093485500000000, -0.0064032800000000 ] - [ 0.0043511600000000, 0.0045271300000000, -0.0039662900000000 ] - [ 0.0038687900000000, 0.0032782900000000, -0.0038194300000000 ] - [ 0.0042314800000000, 0.0044024700000000, -0.0037336400000000 ] - [ 0.0001025200000000, 0.0043837900000000, -0.0045418300000000 ] - [ 0.0042777300000000, 0.0045779000000000, -0.0037577100000000 ] - [ 0.0038382700000000, -0.0038600000000000, -0.0038483100000000 ] - [ 0.0045039700000000, -0.0047325200000000, -0.0031574200000000 ] - [ 0.0043692700000000, -0.0045552400000000, -0.0038038800000000 ] - [ 0.0042370700000000, -0.0044874500000000, -0.0038431200000000 ] - [ 0.0044224200000000, -0.0046564200000000, -0.0039635900000000 ] - [ 0.0043824400000000, -0.0046527100000000, -0.0035223700000000 ] - [ -0.0029242200000000, -0.0031460900000000, -0.0003834100000000 ] - [ -0.0044143300000000, -0.0046392800000000, 0.0034203800000000 ] - [ -0.0041263100000000, -0.0043215400000000, 0.0037784400000000 ] - [ -0.0042610600000000, -0.0043593500000000, 0.0039567700000000 ] - [ -0.0048589900000000, -0.0060804300000000, 0.0037767300000000 ] - [ -0.0042934700000000, -0.0046394200000000, 0.0037168700000000 ] - [ -0.0091639700000000, 0.0239545300000000, 0.0121189000000000 ] - [ 0.0004023200000000, -0.0097682000000000, 0.0015230200000000 ] - [ 0.0009394700000000, -0.0097555800000000, 0.0002626300000000 ] - [ 0.0002705900000000, -0.0096857700000000, 0.0011654700000000 ] - [ 0.0035674500000000, -0.0064010700000000, -0.0042821800000000 ] - [ 0.0003239500000000, -0.0097654600000000, 0.0012548600000000 ] - [ 0.0007294500000000, -0.0091419400000000, -0.0010757500000000 ] - [ -0.0002397700000000, -0.0097127500000000, -0.0013862000000000 ] - [ 0.0000318300000000, -0.0090600000000000, -0.0010714000000000 ] - [ -0.0002591500000000, -0.0096623500000000, -0.0011974200000000 ] - [ -0.0005640400000000, -0.0096776500000000, -0.0008380000000000 ] - [ -0.0003082400000000, -0.0097004200000000, -0.0011172400000000 ] - [ -0.0000423900000000, 0.0115862700000000, -0.0003145800000000 ] - [ -0.0000862600000000, 0.0096894400000000, -0.0011387600000000 ] - [ -0.0003111200000000, 0.0098860800000000, -0.0002376900000000 ] - [ -0.0002713600000000, 0.0095399800000000, -0.0012231800000000 ] - [ 0.0000412900000000, 0.0104451400000000, -0.0020087000000000 ] - [ -0.0002472000000000, 0.0095315200000000, -0.0012527400000000 ] - [ 0.0004113300000000, 0.0094787200000000, 0.0007162800000000 ] - [ 0.0003693500000000, 0.0096087300000000, 0.0011878900000000 ] - [ 0.0001941500000000, 0.0097248400000000, 0.0013087100000000 ] - [ 0.0002306400000000, 0.0095698100000000, 0.0012830400000000 ] - [ -0.0002200000000000, 0.0101318300000000, 0.0016483000000000 ] - [ 0.0002065800000000, 0.0096369000000000, 0.0011597400000000 ] - [ 0.0103564700000000, -0.0047304200000000, -0.0029514000000000 ] - [ 0.0094227800000000, -0.0046459300000000, -0.0038342900000000 ] - [ 0.0093293000000000, -0.0046440200000000, -0.0039309800000000 ] - [ 0.0094787100000000, -0.0046904500000000, -0.0038717100000000 ] - [ 0.0072857900000000, -0.0041991600000000, -0.0067687200000000 ] - [ 0.0095636600000000, -0.0044414000000000, -0.0039521000000000 ] - [ -0.0094999200000000, 0.0010636500000000, 0.0015566000000000 ] - [ -0.0087263700000000, -0.0040172000000000, 0.0036547800000000 ] - [ -0.0093028200000000, -0.0046856000000000, 0.0037813100000000 ] - [ -0.0094251500000000, -0.0047089100000000, 0.0039173000000000 ] - [ -0.0092272800000000, -0.0047546700000000, 0.0039276400000000 ] - [ -0.0096842600000000, -0.0047072300000000, 0.0039432600000000 ] - [ -0.0096881400000000, 0.0045416200000000, 0.0031595100000000 ] - [ -0.0092281000000000, 0.0043324000000000, 0.0031504400000000 ] - [ -0.0095662200000000, 0.0046523400000000, 0.0039607900000000 ] - [ -0.0094799700000000, 0.0047526700000000, 0.0042412900000000 ] - [ -0.0097066400000000, 0.0045153400000000, 0.0036886800000000 ] - [ -0.0095305200000000, 0.0045284400000000, 0.0038309200000000 ] - [ 0.0073628300000000, 0.0042162700000000, -0.0035698700000000 ] - [ 0.0105737100000000, 0.0043780200000000, -0.0015410000000000 ] - [ 0.0095800500000000, 0.0044669700000000, -0.0039371100000000 ] - [ 0.0094602200000000, 0.0044862600000000, -0.0039298000000000 ] - [ 0.0099616100000000, 0.0047337300000000, -0.0037360000000000 ] - [ 0.0096572400000000, 0.0045365400000000, -0.0034637100000000 ] - [ 0.0068282900000000, -0.0604076000000000, -0.0096425000000000 ] - [ 0.0002222700000000, -0.0023968000000000, -0.0083052000000000 ] - [ 0.0001562600000000, -0.0011846800000000, -0.0069897600000000 ] - [ 0.0003559700000000, -0.0023023800000000, -0.0077217600000000 ] - [ -0.0005741500000000, -0.0011637900000000, -0.0060232100000000 ] - [ 0.0006178400000000, -0.0022987100000000, -0.0074449100000000 ] - [ -0.0028993700000000, -0.0033793000000000, 0.0054264200000000 ] - [ -0.0004351900000000, -0.0024345800000000, 0.0077172900000000 ] - [ -0.0001902600000000, -0.0020804900000000, 0.0074640700000000 ] - [ -0.0005594700000000, -0.0022237700000000, 0.0074377000000000 ] - [ 0.0050129300000000, -0.0033877300000000, 0.0147969400000000 ] - [ -0.0007184700000000, -0.0024422400000000, 0.0075174200000000 ] - [ -0.0015321300000000, 0.0012263600000000, 0.0103643000000000 ] - [ -0.0003430300000000, 0.0034565200000000, 0.0063934900000000 ] - [ -0.0006189500000000, 0.0041107300000000, 0.0076332700000000 ] - [ -0.0004879400000000, 0.0026145500000000, 0.0077649200000000 ] - [ -0.0008780300000000, 0.0015538000000000, 0.0078351200000000 ] - [ -0.0009305100000000, 0.0026227000000000, 0.0071543100000000 ] - [ 0.0014525400000000, 0.0026438900000000, -0.0058664200000000 ] - [ 0.0006270400000000, 0.0028359800000000, -0.0067706900000000 ] - [ 0.0005961100000000, 0.0023449000000000, -0.0074186900000000 ] - [ 0.0004101300000000, 0.0022598400000000, -0.0079327100000000 ] - [ 0.0010375400000000, 0.0023501800000000, -0.0074394400000000 ] - [ 0.0006494800000000, 0.0026731000000000, -0.0076099400000000 ] - [ 0.0052517400000000, -0.0002846300000000, -0.0011062900000000 ] - [ 0.0034550700000000, -0.0002685100000000, 0.0008143900000000 ] - [ 0.0032362800000000, -0.0009116700000000, 0.0004063500000000 ] - [ 0.0031730400000000, -0.0009570800000000, 0.0003704200000000 ] - [ 0.0020323100000000, 0.0004773000000000, -0.0008349500000000 ] - [ 0.0028476600000000, -0.0001189900000000, -0.0016834100000000 ] - [ -0.0017286800000000, -0.0012636400000000, -0.0007088500000000 ] - [ -0.0042477100000000, -0.0014527000000000, -0.0005830700000000 ] - [ -0.0037534700000000, 0.0005108400000000, 0.0013387200000000 ] - [ -0.0022477700000000, -0.0001433200000000, 0.0016227800000000 ] - [ -0.0036320500000000, 0.0000197000000000, -0.0009692600000000 ] - [ -0.0038126600000000, 0.0000205300000000, -0.0009101400000000 ] - [ -0.0028627300000000, 0.0000266400000000, 0.0016828200000000 ] - [ -0.0026148500000000, 0.0001671200000000, 0.0014589700000000 ] - [ -0.0032478900000000, 0.0012365800000000, -0.0003492000000000 ] - [ -0.0031547100000000, 0.0012170300000000, -0.0004212300000000 ] - [ -0.0037975400000000, 0.0003812100000000, -0.0008526700000000 ] - [ -0.0037412000000000, 0.0002316000000000, -0.0009592200000000 ] - [ 0.0044996000000000, 0.0000692300000000, 0.0019454200000000 ] - [ 0.0034487900000000, 0.0001157500000000, 0.0009313900000000 ] - [ 0.0027284900000000, 0.0004290700000000, -0.0015753500000000 ] - [ 0.0025801200000000, 0.0003810100000000, -0.0015452700000000 ] - [ 0.0031639800000000, 0.0011475900000000, -0.0000606800000000 ] - [ 0.0031387600000000, 0.0009137200000000, 0.0005864000000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004759400000000, -0.0001776500000000, 0.0074400400000000 ] - [ -0.0043694900000000, 0.0044704100000000, 0.0033508800000000 ] - [ -0.0042281500000000, 0.0048929700000000, 0.0034658800000000 ] - [ -0.0043542500000000, 0.0046368300000000, 0.0036432800000000 ] - [ -0.0044913400000000, 0.0043742700000000, 0.0037896000000000 ] - [ -0.0043343600000000, 0.0045319500000000, 0.0038016300000000 ] - [ 0.0009199200000000, -0.0001384800000000, -0.0011078600000000 ] - [ 0.0041674400000000, 0.0045155900000000, -0.0035146000000000 ] - [ 0.0046333900000000, 0.0057170800000000, -0.0036493700000000 ] - [ 0.0042713100000000, 0.0045856800000000, -0.0037407200000000 ] - [ 0.0084405900000000, 0.0043718100000000, -0.0029797400000000 ] - [ 0.0042380500000000, 0.0043826200000000, -0.0037311000000000 ] - [ 0.0046851600000000, -0.0051881400000000, -0.0036345200000000 ] - [ 0.0040149900000000, -0.0043131500000000, -0.0043185500000000 ] - [ 0.0041447100000000, -0.0044100500000000, -0.0036827100000000 ] - [ 0.0042799900000000, -0.0044753600000000, -0.0036429000000000 ] - [ 0.0040766900000000, -0.0043265900000000, -0.0035123300000000 ] - [ 0.0041187700000000, -0.0043316700000000, -0.0039538700000000 ] - [ -0.0055935000000000, -0.0057962900000000, 0.0078976500000000 ] - [ -0.0040970600000000, -0.0043204500000000, 0.0040729000000000 ] - [ -0.0043754600000000, -0.0046689100000000, 0.0036974000000000 ] - [ -0.0042416000000000, -0.0046303100000000, 0.0035164800000000 ] - [ -0.0036554100000000, -0.0029348000000000, 0.0037132300000000 ] - [ -0.0042252600000000, -0.0044030500000000, 0.0037618900000000 ] - [ 0.0091311600000000, -0.0416221700000000, -0.0091737100000000 ] - [ 0.0001455700000000, -0.0095122200000000, 0.0008983400000000 ] - [ -0.0004227800000000, -0.0094731700000000, 0.0021615000000000 ] - [ 0.0002669300000000, -0.0095793400000000, 0.0012439300000000 ] - [ -0.0030536700000000, -0.0129953100000000, 0.0067358100000000 ] - [ 0.0002211300000000, -0.0095514400000000, 0.0011610000000000 ] - [ -0.0012674000000000, -0.0101166000000000, -0.0013291800000000 ] - [ -0.0002964700000000, -0.0095519800000000, -0.0010207700000000 ] - [ -0.0005804300000000, -0.0102507100000000, -0.0013520700000000 ] - [ -0.0002869200000000, -0.0096571100000000, -0.0012170000000000 ] - [ 0.0000208400000000, -0.0096030400000000, -0.0015894400000000 ] - [ -0.0002385000000000, -0.0095790800000000, -0.0013042300000000 ] - [ -0.0005422900000000, 0.0076660700000000, -0.0020365700000000 ] - [ -0.0004599500000000, 0.0096290100000000, -0.0012759800000000 ] - [ -0.0002463500000000, 0.0094246200000000, -0.0021671200000000 ] - [ -0.0002666200000000, 0.0097254800000000, -0.0011856000000000 ] - [ -0.0005951100000000, 0.0088457000000000, -0.0003997200000000 ] - [ -0.0003004400000000, 0.0097494600000000, -0.0011662500000000 ] - [ 0.0001329500000000, 0.0098001500000000, 0.0017096500000000 ] - [ 0.0001778100000000, 0.0096702300000000, 0.0012328400000000 ] - [ 0.0003534200000000, 0.0095938100000000, 0.0011069000000000 ] - [ 0.0003155500000000, 0.0097492800000000, 0.0011315400000000 ] - [ 0.0007603600000000, 0.0091280300000000, 0.0007529700000000 ] - [ 0.0003302900000000, 0.0096262100000000, 0.0012497000000000 ] - [ 0.0086603500000000, -0.0044702700000000, -0.0047383600000000 ] - [ 0.0095930400000000, -0.0045593300000000, -0.0038539600000000 ] - [ 0.0096787600000000, -0.0045207300000000, -0.0037618100000000 ] - [ 0.0095292200000000, -0.0044738900000000, -0.0038187600000000 ] - [ 0.0117692000000000, -0.0049156800000000, -0.0008871300000000 ] - [ 0.0094700200000000, -0.0046772500000000, -0.0037347500000000 ] - [ -0.0094711900000000, -0.0102056300000000, 0.0061177800000000 ] - [ -0.0102860400000000, -0.0051550600000000, 0.0040365200000000 ] - [ -0.0097289600000000, -0.0044369200000000, 0.0039145000000000 ] - [ -0.0096096900000000, -0.0044081200000000, 0.0037685100000000 ] - [ -0.0097959100000000, -0.0044467200000000, 0.0037599600000000 ] - [ -0.0093330200000000, -0.0044938400000000, 0.0037451800000000 ] - [ -0.0093446300000000, 0.0045751800000000, 0.0045330700000000 ] - [ -0.0098058900000000, 0.0047870700000000, 0.0045441100000000 ] - [ -0.0094408500000000, 0.0045122700000000, 0.0037360800000000 ] - [ -0.0095266900000000, 0.0044120500000000, 0.0034490500000000 ] - [ -0.0093065900000000, 0.0046875800000000, 0.0040047600000000 ] - [ -0.0094875200000000, 0.0046744900000000, 0.0038582800000000 ] - [ 0.0116622200000000, 0.0049931500000000, -0.0041241800000000 ] - [ 0.0084275800000000, 0.0048011900000000, -0.0061293700000000 ] - [ 0.0094553900000000, 0.0046502100000000, -0.0037533600000000 ] - [ 0.0095746500000000, 0.0046304400000000, -0.0037572000000000 ] - [ 0.0090411100000000, 0.0044305400000000, -0.0039557800000000 ] - [ 0.0093488500000000, 0.0046305300000000, -0.0042311600000000 ] - [ -0.0050820200000000, 0.0540980100000000, -0.0059158400000000 ] - [ 0.0009214100000000, -0.0025175600000000, -0.0067734000000000 ] - [ 0.0010085100000000, -0.0037543800000000, -0.0081215900000000 ] - [ 0.0007914800000000, -0.0025824700000000, -0.0073462600000000 ] - [ 0.0017185000000000, -0.0037333300000000, -0.0090734300000000 ] - [ 0.0005224100000000, -0.0025787400000000, -0.0076463400000000 ] - [ 0.0017534600000000, -0.0015053200000000, 0.0096713900000000 ] - [ -0.0007030400000000, -0.0024363000000000, 0.0073725700000000 ] - [ -0.0009550600000000, -0.0028390500000000, 0.0076221000000000 ] - [ -0.0005855600000000, -0.0026946900000000, 0.0076437100000000 ] - [ -0.0062070300000000, -0.0015138400000000, 0.0001994100000000 ] - [ -0.0004239600000000, -0.0024440200000000, 0.0075577400000000 ] - [ 0.0003925400000000, 0.0036658900000000, 0.0047371600000000 ] - [ -0.0007865700000000, 0.0014208700000000, 0.0086920900000000 ] - [ -0.0005164200000000, 0.0007325000000000, 0.0074414800000000 ] - [ -0.0006586100000000, 0.0022695000000000, 0.0073031000000000 ] - [ -0.0002495200000000, 0.0033506500000000, 0.0072263700000000 ] - [ -0.0002105300000000, 0.0022909000000000, 0.0079292900000000 ] - [ -0.0003152700000000, 0.0022456900000000, -0.0092126300000000 ] - [ 0.0005144000000000, 0.0020467600000000, -0.0083157800000000 ] - [ 0.0005443900000000, 0.0025749500000000, -0.0076691700000000 ] - [ 0.0007357600000000, 0.0026579200000000, -0.0071487900000000 ] - [ 0.0000902300000000, 0.0025227700000000, -0.0076555600000000 ] - [ 0.0004900100000000, 0.0021980600000000, -0.0074780900000000 ] - [ 0.0021783600000000, -0.0000624800000000, 0.0029807000000000 ] - [ 0.0039713700000000, -0.0000736000000000, 0.0010676900000000 ] - [ 0.0031886500000000, -0.0012952800000000, 0.0004685900000000 ] - [ 0.0032539700000000, -0.0012483700000000, 0.0005032400000000 ] - [ 0.0032809600000000, -0.0009473900000000, -0.0023618300000000 ] - [ 0.0024571500000000, -0.0003445700000000, -0.0015051200000000 ] - [ -0.0047244300000000, -0.0009487800000000, -0.0001628400000000 ] - [ -0.0021627000000000, -0.0007525700000000, -0.0002845000000000 ] - [ -0.0015464500000000, -0.0009714600000000, 0.0018573900000000 ] - [ -0.0030623700000000, -0.0003141800000000, 0.0015665400000000 ] - [ -0.0037908700000000, -0.0003680800000000, -0.0009129700000000 ] - [ -0.0036124100000000, -0.0003679000000000, -0.0009736100000000 ] - [ -0.0024432800000000, 0.0004387900000000, 0.0015059200000000 ] - [ -0.0026934800000000, 0.0002944800000000, 0.0017259900000000 ] - [ -0.0031764300000000, 0.0009684700000000, -0.0005254600000000 ] - [ -0.0032724000000000, 0.0009884100000000, -0.0004524700000000 ] - [ -0.0036257600000000, -0.0000421900000000, -0.0010320900000000 ] - [ -0.0036835700000000, 0.0001113200000000, -0.0009239200000000 ] - [ 0.0029196000000000, 0.0002734900000000, -0.0000644800000000 ] - [ 0.0039766200000000, 0.0002299600000000, 0.0009521800000000 ] - [ 0.0025759500000000, 0.0000280300000000, -0.0016160400000000 ] - [ 0.0027294100000000, 0.0000773500000000, -0.0016451900000000 ] - [ 0.0032647300000000, 0.0010598900000000, 0.0009379000000000 ] - [ 0.0032861800000000, 0.0012904000000000, 0.0002838200000000 ]- atom: 73 displacement: [ -0.0009583929313035, 0.0000000000000000, 0.0099539682031453 ] forces: - [ -0.0025763800000000, 0.0055822700000000, 0.0077959500000000 ] - [ -0.0042198800000000, 0.0044525800000000, 0.0038433400000000 ] - [ -0.0043094700000000, 0.0044200400000000, 0.0040296500000000 ] - [ -0.0042909200000000, 0.0043478600000000, 0.0037246700000000 ] - [ -0.0040890100000000, 0.0038317000000000, 0.0040754100000000 ] - [ -0.0042926100000000, 0.0045721400000000, 0.0036194900000000 ] - [ 0.0055558700000000, 0.0009377700000000, -0.0035235700000000 ] - [ 0.0041134600000000, 0.0044186500000000, -0.0032898700000000 ] - [ 0.0042367500000000, 0.0039344800000000, -0.0038868900000000 ] - [ 0.0042655900000000, 0.0045336300000000, -0.0035979700000000 ] - [ 0.0002439600000000, 0.0047158500000000, 0.0007237100000000 ] - [ 0.0043282400000000, 0.0048210900000000, -0.0035282900000000 ] - [ 0.0043839000000000, -0.0042529400000000, -0.0039556000000000 ] - [ 0.0030686900000000, -0.0033639000000000, -0.0057493400000000 ] - [ 0.0042004500000000, -0.0043796900000000, -0.0038895700000000 ] - [ 0.0042367700000000, -0.0045667500000000, -0.0037485700000000 ] - [ 0.0044744800000000, -0.0047117600000000, -0.0040615800000000 ] - [ 0.0042557700000000, -0.0045151500000000, -0.0036433800000000 ] - [ -0.0064939500000000, -0.0070531200000000, 0.0078840800000000 ] - [ -0.0048929500000000, -0.0043520600000000, 0.0033380400000000 ] - [ -0.0044112800000000, -0.0048176300000000, 0.0037984000000000 ] - [ -0.0045812300000000, -0.0049759300000000, 0.0034883700000000 ] - [ -0.0044204600000000, -0.0046122100000000, 0.0041600400000000 ] - [ -0.0043356900000000, -0.0047299500000000, 0.0036321400000000 ] - [ -0.0054962300000000, 0.0031664600000000, 0.0123343300000000 ] - [ -0.0003701300000000, -0.0092553000000000, 0.0007458400000000 ] - [ 0.0009420300000000, -0.0107498100000000, 0.0006493700000000 ] - [ 0.0003010400000000, -0.0096175000000000, 0.0010779300000000 ] - [ 0.0024952400000000, -0.0103534600000000, -0.0017924800000000 ] - [ 0.0002028300000000, -0.0095224800000000, 0.0012449700000000 ] - [ -0.0008293800000000, -0.0086540100000000, 0.0033868700000000 ] - [ -0.0004983900000000, -0.0096419100000000, -0.0012632200000000 ] - [ 0.0006631900000000, -0.0083271300000000, -0.0013500000000000 ] - [ -0.0003535200000000, -0.0096761300000000, -0.0010630000000000 ] - [ -0.0003481000000000, -0.0095891700000000, -0.0008753000000000 ] - [ -0.0002891900000000, -0.0096719100000000, -0.0011094500000000 ] - [ 0.0001446800000000, 0.0080031800000000, -0.0022125000000000 ] - [ -0.0002466400000000, 0.0095730700000000, -0.0015932000000000 ] - [ -0.0002958700000000, 0.0100971700000000, -0.0010939700000000 ] - [ -0.0001825300000000, 0.0096029500000000, -0.0015864800000000 ] - [ -0.0000139600000000, 0.0095155000000000, -0.0015243000000000 ] - [ -0.0003602200000000, 0.0098271900000000, -0.0011779200000000 ] - [ 0.0001821700000000, 0.0097575400000000, 0.0016535800000000 ] - [ 0.0000691100000000, 0.0097104200000000, 0.0010110400000000 ] - [ 0.0003668100000000, 0.0097186700000000, 0.0013624400000000 ] - [ 0.0002565200000000, 0.0096405500000000, 0.0012215600000000 ] - [ 0.0002957000000000, 0.0105245900000000, 0.0014595600000000 ] - [ 0.0005491200000000, 0.0099351900000000, 0.0009083000000000 ] - [ 0.0096670400000000, -0.0040616900000000, -0.0037509200000000 ] - [ 0.0094579900000000, -0.0047529900000000, -0.0036938200000000 ] - [ 0.0094440000000000, -0.0046610300000000, -0.0038494300000000 ] - [ 0.0095414300000000, -0.0046033800000000, -0.0037360600000000 ] - [ 0.0087373900000000, -0.0046103800000000, -0.0044991300000000 ] - [ 0.0100279300000000, -0.0047326400000000, -0.0039626700000000 ] - [ -0.0010815500000000, -0.0075009600000000, 0.0270701900000000 ] - [ -0.0093515600000000, -0.0042089200000000, 0.0039403800000000 ] - [ -0.0095802500000000, -0.0046155900000000, 0.0037289600000000 ] - [ -0.0094660200000000, -0.0045784600000000, 0.0037649500000000 ] - [ -0.0094143700000000, -0.0045840900000000, 0.0040324400000000 ] - [ -0.0095898400000000, -0.0045915500000000, 0.0037688800000000 ] - [ -0.0103925700000000, 0.0051068500000000, 0.0039533200000000 ] - [ -0.0099849200000000, 0.0042129200000000, 0.0029699700000000 ] - [ -0.0095046700000000, 0.0046118200000000, 0.0039525200000000 ] - [ -0.0096947500000000, 0.0046991600000000, 0.0033867100000000 ] - [ -0.0094576300000000, 0.0045858500000000, 0.0040055000000000 ] - [ -0.0096085500000000, 0.0045495200000000, 0.0037599200000000 ] - [ 0.0088322900000000, 0.0043493700000000, -0.0035156800000000 ] - [ 0.0111631300000000, 0.0070765500000000, -0.0095498700000000 ] - [ 0.0093729100000000, 0.0044347400000000, -0.0040459500000000 ] - [ 0.0096023100000000, 0.0044763100000000, -0.0039151600000000 ] - [ 0.0095574500000000, 0.0046450400000000, -0.0039300900000000 ] - [ 0.0095610800000000, 0.0047008200000000, -0.0036992600000000 ] - [ 0.0055246400000000, -0.0049207200000000, -0.0623804800000000 ] - [ 0.0005635500000000, -0.0031874200000000, -0.0079685400000000 ] - [ -0.0001949200000000, -0.0008189100000000, -0.0067602900000000 ] - [ 0.0005424500000000, -0.0023457600000000, -0.0073345200000000 ] - [ -0.0005689200000000, -0.0018374100000000, -0.0068010700000000 ] - [ 0.0007028000000000, -0.0026030900000000, -0.0073278800000000 ] - [ -0.0026310400000000, -0.0091840100000000, 0.0082949500000000 ] - [ -0.0006697500000000, -0.0024302400000000, 0.0072172700000000 ] - [ -0.0004368400000000, -0.0023434200000000, 0.0074478500000000 ] - [ -0.0006802900000000, -0.0023535000000000, 0.0072427700000000 ] - [ 0.0011957700000000, -0.0005542300000000, 0.0086620800000000 ] - [ -0.0009774200000000, -0.0026011700000000, 0.0071791400000000 ] - [ -0.0025099800000000, 0.0053544500000000, 0.0105607300000000 ] - [ 0.0006403100000000, 0.0012773600000000, 0.0122556700000000 ] - [ -0.0003807200000000, 0.0025447800000000, 0.0079007800000000 ] - [ -0.0006325800000000, 0.0026644700000000, 0.0078075800000000 ] - [ -0.0006393700000000, 0.0027939700000000, 0.0081688600000000 ] - [ -0.0006092900000000, 0.0021066700000000, 0.0072685800000000 ] - [ 0.0004979500000000, 0.0008611400000000, -0.0082783900000000 ] - [ 0.0010452200000000, 0.0016802000000000, -0.0058526800000000 ] - [ 0.0006099700000000, 0.0023349000000000, -0.0076923900000000 ] - [ 0.0011435700000000, 0.0028327700000000, -0.0069159300000000 ] - [ 0.0004607800000000, 0.0023740000000000, -0.0081183500000000 ] - [ 0.0007490200000000, 0.0025106400000000, -0.0073626000000000 ] - [ 0.0000048700000000, -0.0024347100000000, 0.0048166800000000 ] - [ 0.0049641600000000, -0.0005618000000000, 0.0010003500000000 ] - [ 0.0030782900000000, -0.0009866800000000, 0.0003293400000000 ] - [ 0.0032979400000000, -0.0010345900000000, 0.0003945800000000 ] - [ 0.0023152700000000, -0.0000002800000000, -0.0014220100000000 ] - [ 0.0028878200000000, -0.0001393100000000, -0.0016294300000000 ] - [ -0.0032531500000000, -0.0012066400000000, -0.0014744000000000 ] - [ -0.0027994100000000, -0.0020973000000000, -0.0015653300000000 ] - [ -0.0028621200000000, -0.0001594100000000, 0.0014409400000000 ] - [ -0.0025685400000000, 0.0002021200000000, 0.0014462700000000 ] - [ -0.0036154600000000, -0.0000025800000000, -0.0009516800000000 ] - [ -0.0038142700000000, -0.0000796100000000, -0.0009701400000000 ] - [ -0.0023068900000000, -0.0001685900000000, 0.0022128900000000 ] - [ -0.0026396600000000, -0.0000323200000000, 0.0024806300000000 ] - [ -0.0031417000000000, 0.0011327100000000, -0.0003484400000000 ] - [ -0.0032621100000000, 0.0012507000000000, -0.0003679200000000 ] - [ -0.0035635600000000, 0.0003501300000000, -0.0009847200000000 ] - [ -0.0038443000000000, 0.0002044100000000, -0.0009175200000000 ] - [ 0.0034169800000000, 0.0016043700000000, 0.0019512200000000 ] - [ 0.0039819000000000, 0.0004108400000000, 0.0010822000000000 ] - [ 0.0025569100000000, 0.0003985500000000, -0.0014951200000000 ] - [ 0.0027716100000000, 0.0003166400000000, -0.0015485400000000 ] - [ 0.0025963900000000, -0.0002664800000000, 0.0008824100000000 ] - [ 0.0035814200000000, 0.0009464400000000, 0.0005863100000000 ]- atom: 73 displacement: [ 0.0009583929313035, 0.0000000000000000, -0.0099539682031453 ] forces: - [ -0.0061371800000000, 0.0035274600000000, -0.0006282000000000 ] - [ -0.0042823500000000, 0.0045330500000000, 0.0036366200000000 ] - [ -0.0042042600000000, 0.0045402200000000, 0.0034558900000000 ] - [ -0.0042248500000000, 0.0046132000000000, 0.0037634400000000 ] - [ -0.0044295500000000, 0.0052130300000000, 0.0034042800000000 ] - [ -0.0042260100000000, 0.0044713100000000, 0.0038598600000000 ] - [ 0.0029626300000000, 0.0081232400000000, -0.0039481300000000 ] - [ 0.0044080000000000, 0.0046246200000000, -0.0041886100000000 ] - [ 0.0042629500000000, 0.0050538800000000, -0.0035876800000000 ] - [ 0.0042364600000000, 0.0044531200000000, -0.0038766800000000 ] - [ 0.0082966800000000, 0.0041532700000000, -0.0082907900000000 ] - [ 0.0041899000000000, 0.0041423300000000, -0.0039582300000000 ] - [ 0.0041336000000000, -0.0047889800000000, -0.0035396000000000 ] - [ 0.0054489400000000, -0.0056811000000000, -0.0017254700000000 ] - [ 0.0043148800000000, -0.0045816100000000, -0.0035983700000000 ] - [ 0.0042791800000000, -0.0043945200000000, -0.0037393000000000 ] - [ 0.0040261600000000, -0.0042719800000000, -0.0034167000000000 ] - [ 0.0042459300000000, -0.0044715400000000, -0.0038311100000000 ] - [ -0.0020743900000000, -0.0019594400000000, -0.0003563700000000 ] - [ -0.0036227000000000, -0.0046096100000000, 0.0041472500000000 ] - [ -0.0040954000000000, -0.0041837700000000, 0.0036748600000000 ] - [ -0.0039206000000000, -0.0040114400000000, 0.0039861700000000 ] - [ -0.0040981500000000, -0.0044323700000000, 0.0033200600000000 ] - [ -0.0041834700000000, -0.0043141900000000, 0.0038467600000000 ] - [ 0.0060320300000000, -0.0223210900000000, -0.0099632300000000 ] - [ 0.0009119800000000, -0.0100251300000000, 0.0016764700000000 ] - [ -0.0004085700000000, -0.0085021300000000, 0.0017657900000000 ] - [ 0.0002366000000000, -0.0096479700000000, 0.0013307500000000 ] - [ -0.0019543200000000, -0.0089469500000000, 0.0042160500000000 ] - [ 0.0003421300000000, -0.0097958400000000, 0.0011714900000000 ] - [ 0.0002749700000000, -0.0106339700000000, -0.0059056400000000 ] - [ -0.0000384500000000, -0.0096234300000000, -0.0011466200000000 ] - [ -0.0012003800000000, -0.0109641400000000, -0.0010657400000000 ] - [ -0.0001922200000000, -0.0096429100000000, -0.0013515900000000 ] - [ -0.0001976000000000, -0.0096896800000000, -0.0015452900000000 ] - [ -0.0002580300000000, -0.0096081400000000, -0.0013103800000000 ] - [ -0.0006899500000000, 0.0112714200000000, -0.0001118500000000 ] - [ -0.0002998800000000, 0.0097439400000000, -0.0008217700000000 ] - [ -0.0002372700000000, 0.0091496400000000, -0.0013339600000000 ] - [ -0.0003547800000000, 0.0096610100000000, -0.0008225300000000 ] - [ -0.0005291200000000, 0.0097600500000000, -0.0009015700000000 ] - [ -0.0001867600000000, 0.0094525800000000, -0.0012419300000000 ] - [ 0.0003599400000000, 0.0095230500000000, 0.0007768800000000 ] - [ 0.0004800400000000, 0.0095681000000000, 0.0014091700000000 ] - [ 0.0001787000000000, 0.0095997300000000, 0.0010547600000000 ] - [ 0.0002890300000000, 0.0096772000000000, 0.0011937500000000 ] - [ 0.0002419900000000, 0.0087432800000000, 0.0009511100000000 ] - [ -0.0000115000000000, 0.0093275900000000, 0.0014994000000000 ] - [ 0.0093492300000000, -0.0051406600000000, -0.0039400100000000 ] - [ 0.0095623300000000, -0.0044479200000000, -0.0039962200000000 ] - [ 0.0095628400000000, -0.0045048900000000, -0.0038426700000000 ] - [ 0.0094657200000000, -0.0045627400000000, -0.0039556600000000 ] - [ 0.0102904500000000, -0.0045037200000000, -0.0031903900000000 ] - [ 0.0090134700000000, -0.0043875400000000, -0.0037256700000000 ] - [ -0.0174184800000000, -0.0017363900000000, -0.0188229000000000 ] - [ -0.0096540600000000, -0.0049590300000000, 0.0037556400000000 ] - [ -0.0094527800000000, -0.0045022400000000, 0.0039589200000000 ] - [ -0.0095677000000000, -0.0045390600000000, 0.0039233600000000 ] - [ -0.0096046600000000, -0.0046177400000000, 0.0036572200000000 ] - [ -0.0094283100000000, -0.0046105300000000, 0.0039206800000000 ] - [ -0.0086513300000000, 0.0040144800000000, 0.0037346100000000 ] - [ -0.0090491700000000, 0.0049030300000000, 0.0047185000000000 ] - [ -0.0095045400000000, 0.0045535100000000, 0.0037383700000000 ] - [ -0.0093116200000000, 0.0044668300000000, 0.0043050400000000 ] - [ -0.0095607000000000, 0.0046161900000000, 0.0036838200000000 ] - [ -0.0094097600000000, 0.0046527300000000, 0.0039295600000000 ] - [ 0.0101984200000000, 0.0048503200000000, -0.0041862900000000 ] - [ 0.0078816500000000, 0.0021485600000000, 0.0018298200000000 ] - [ 0.0096616700000000, 0.0046825200000000, -0.0036416800000000 ] - [ 0.0094315600000000, 0.0046403800000000, -0.0037730500000000 ] - [ 0.0094486900000000, 0.0045212900000000, -0.0037642900000000 ] - [ 0.0094459000000000, 0.0044661500000000, -0.0039934000000000 ] - [ -0.0047078000000000, -0.0000785300000000, 0.0472513300000000 ] - [ 0.0005769600000000, -0.0017298000000000, -0.0071208500000000 ] - [ 0.0013450800000000, -0.0040753300000000, -0.0083212900000000 ] - [ 0.0006016500000000, -0.0025374000000000, -0.0077380700000000 ] - [ 0.0017124600000000, -0.0030462200000000, -0.0082908100000000 ] - [ 0.0004367200000000, -0.0022714600000000, -0.0077627800000000 ] - [ 0.0014705900000000, 0.0042705000000000, 0.0067895800000000 ] - [ -0.0004718300000000, -0.0024424000000000, 0.0078698000000000 ] - [ -0.0007073700000000, -0.0025741100000000, 0.0076351000000000 ] - [ -0.0004642400000000, -0.0025613800000000, 0.0078389400000000 ] - [ -0.0023252500000000, -0.0043340100000000, 0.0064228500000000 ] - [ -0.0001692600000000, -0.0022838200000000, 0.0078905200000000 ] - [ 0.0013339600000000, -0.0004313900000000, 0.0046059300000000 ] - [ -0.0017724900000000, 0.0036077600000000, 0.0028293800000000 ] - [ -0.0007667900000000, 0.0023438200000000, 0.0071770200000000 ] - [ -0.0005118200000000, 0.0022208700000000, 0.0072655800000000 ] - [ -0.0005046400000000, 0.0021278300000000, 0.0069156600000000 ] - [ -0.0005346400000000, 0.0028088300000000, 0.0078148400000000 ] - [ 0.0006520500000000, 0.0040225000000000, -0.0067906700000000 ] - [ 0.0001003700000000, 0.0032069600000000, -0.0092163900000000 ] - [ 0.0005391000000000, 0.0025791200000000, -0.0073881200000000 ] - [ 0.0000011800000000, 0.0020830400000000, -0.0081660100000000 ] - [ 0.0006791000000000, 0.0024980500000000, -0.0069720900000000 ] - [ 0.0003911100000000, 0.0023639900000000, -0.0077274500000000 ] - [ 0.0075082400000000, 0.0021499000000000, -0.0030522600000000 ] - [ 0.0024602400000000, 0.0002189700000000, 0.0008798600000000 ] - [ 0.0033471800000000, -0.0012186800000000, 0.0005437100000000 ] - [ 0.0031283600000000, -0.0011701900000000, 0.0004783500000000 ] - [ 0.0029915600000000, -0.0004600200000000, -0.0017677700000000 ] - [ 0.0024196400000000, -0.0003209000000000, -0.0015612400000000 ] - [ -0.0031819000000000, -0.0010084600000000, 0.0005914700000000 ] - [ -0.0036233500000000, -0.0001145600000000, 0.0006917200000000 ] - [ -0.0024443300000000, -0.0002982400000000, 0.0017480200000000 ] - [ -0.0027382000000000, -0.0006612300000000, 0.0017439600000000 ] - [ -0.0038093600000000, -0.0003421000000000, -0.0009318400000000 ] - [ -0.0036107500000000, -0.0002652300000000, -0.0009131500000000 ] - [ -0.0029996400000000, 0.0006253100000000, 0.0009808100000000 ] - [ -0.0026680000000000, 0.0004924500000000, 0.0007066800000000 ] - [ -0.0032843500000000, 0.0010725400000000, -0.0005240300000000 ] - [ -0.0031640900000000, 0.0009544900000000, -0.0005050200000000 ] - [ -0.0038613000000000, -0.0000039500000000, -0.0008988000000000 ] - [ -0.0035803800000000, 0.0001407700000000, -0.0009656200000000 ] - [ 0.0040099800000000, -0.0012555300000000, -0.0000636200000000 ] - [ 0.0034406300000000, -0.0000638500000000, 0.0008035300000000 ] - [ 0.0027497800000000, 0.0000618300000000, -0.0016949300000000 ] - [ 0.0025356100000000, 0.0001437800000000, -0.0016412700000000 ] - [ 0.0038303200000000, 0.0024698100000000, -0.0000067300000000 ] - [ 0.0028461600000000, 0.0012577600000000, 0.0002894300000000 ]- atom: 97 displacement: [ 0.0099992140782013, 0.0000000000000000, 0.0001253707234587 ] forces: - [ -0.0042975900000000, 0.0041380400000000, 0.0036704900000000 ] - [ -0.0012452000000000, 0.0039004300000000, 0.0047635900000000 ] - [ -0.0042298800000000, 0.0045867300000000, 0.0037710500000000 ] - [ -0.0043057300000000, 0.0044775800000000, 0.0037291000000000 ] - [ -0.0041587200000000, 0.0041109000000000, 0.0038911500000000 ] - [ -0.0043248000000000, 0.0047251300000000, 0.0036534700000000 ] - [ 0.0052603800000000, 0.0028719500000000, -0.0048362700000000 ] - [ 0.0038757100000000, 0.0043678700000000, -0.0039680900000000 ] - [ 0.0042192800000000, 0.0044649500000000, -0.0037757700000000 ] - [ 0.0042447600000000, 0.0045462500000000, -0.0036948200000000 ] - [ 0.0041047600000000, 0.0044952300000000, -0.0037119900000000 ] - [ 0.0042712600000000, 0.0045871100000000, -0.0036844500000000 ] - [ 0.0040445000000000, -0.0043961600000000, -0.0040543700000000 ] - [ 0.0039585900000000, -0.0043331800000000, -0.0036894900000000 ] - [ 0.0042159000000000, -0.0041910400000000, -0.0038314800000000 ] - [ 0.0042595300000000, -0.0045267900000000, -0.0036897200000000 ] - [ 0.0042439000000000, -0.0044839500000000, -0.0038333900000000 ] - [ 0.0042323000000000, -0.0044412700000000, -0.0036381900000000 ] - [ -0.0042079200000000, -0.0045042300000000, 0.0041024600000000 ] - [ -0.0043271200000000, -0.0043821700000000, 0.0036852100000000 ] - [ -0.0040711400000000, -0.0043817100000000, 0.0039641700000000 ] - [ -0.0043350000000000, -0.0045675000000000, 0.0035686200000000 ] - [ -0.0042480400000000, -0.0044577300000000, 0.0038029800000000 ] - [ -0.0042977700000000, -0.0045291100000000, 0.0036997000000000 ] - [ 0.0003953500000000, -0.0095361000000000, 0.0010542900000000 ] - [ 0.0002070900000000, -0.0095552200000000, 0.0011700200000000 ] - [ 0.0001572700000000, -0.0093130600000000, 0.0013406500000000 ] - [ 0.0002888600000000, -0.0096787900000000, 0.0011512000000000 ] - [ 0.0003667700000000, -0.0096189200000000, 0.0010683200000000 ] - [ 0.0002085600000000, -0.0096055100000000, 0.0012501300000000 ] - [ 0.0027363100000000, -0.0074192100000000, 0.0007112700000000 ] - [ -0.0002992400000000, -0.0099336700000000, -0.0021968100000000 ] - [ -0.0002406800000000, -0.0096173500000000, -0.0011588100000000 ] - [ -0.0006658300000000, -0.0097361500000000, -0.0011043000000000 ] - [ -0.0003298600000000, -0.0095344100000000, -0.0010779700000000 ] - [ -0.0002980600000000, -0.0096706000000000, -0.0012202200000000 ] - [ -0.0001094700000000, 0.0099165600000000, -0.0015651300000000 ] - [ -0.0003764700000000, 0.0096087700000000, -0.0010960900000000 ] - [ -0.0002823900000000, 0.0097521300000000, -0.0012428300000000 ] - [ -0.0003385500000000, 0.0096293000000000, -0.0012224600000000 ] - [ -0.0003005600000000, 0.0097081000000000, -0.0012484100000000 ] - [ -0.0003021800000000, 0.0096818700000000, -0.0011610700000000 ] - [ 0.0030103200000000, 0.0092253100000000, 0.0051244200000000 ] - [ 0.0004372300000000, 0.0093861500000000, 0.0009387600000000 ] - [ 0.0002938000000000, 0.0097409300000000, 0.0011847600000000 ] - [ 0.0002361300000000, 0.0096338200000000, 0.0012073700000000 ] - [ 0.0002677000000000, 0.0098280200000000, 0.0013471400000000 ] - [ 0.0003248700000000, 0.0095593500000000, 0.0011206900000000 ] - [ 0.0094105800000000, -0.0044436300000000, -0.0037149700000000 ] - [ 0.0108193500000000, -0.0031884500000000, -0.0060601600000000 ] - [ 0.0094524500000000, -0.0045775600000000, -0.0038885100000000 ] - [ 0.0095189100000000, -0.0045541100000000, -0.0037988700000000 ] - [ 0.0092540900000000, -0.0046393100000000, -0.0039846200000000 ] - [ 0.0097306500000000, -0.0046492600000000, -0.0038752500000000 ] - [ -0.0093939900000000, -0.0046467800000000, 0.0042014700000000 ] - [ -0.0100551600000000, -0.0045333300000000, 0.0032190600000000 ] - [ -0.0094595000000000, -0.0045749000000000, 0.0039280600000000 ] - [ -0.0095864000000000, -0.0045287100000000, 0.0037739500000000 ] - [ -0.0094534200000000, -0.0045736700000000, 0.0039323700000000 ] - [ -0.0095800400000000, -0.0045600000000000, 0.0038099200000000 ] - [ -0.0094953700000000, 0.0048370500000000, 0.0042709300000000 ] - [ -0.0094443500000000, 0.0045188700000000, 0.0037329100000000 ] - [ -0.0094344200000000, 0.0048765400000000, 0.0039553900000000 ] - [ -0.0097299400000000, 0.0045261600000000, 0.0036054900000000 ] - [ -0.0095071500000000, 0.0046348600000000, 0.0039000100000000 ] - [ -0.0095508900000000, 0.0046123300000000, 0.0037988800000000 ] - [ 0.0095316000000000, 0.0047243400000000, -0.0040130100000000 ] - [ 0.0093131500000000, 0.0046883100000000, -0.0040980200000000 ] - [ 0.0094796500000000, 0.0045900800000000, -0.0038773200000000 ] - [ 0.0095260500000000, 0.0045341800000000, -0.0038386200000000 ] - [ 0.0094756100000000, 0.0046224900000000, -0.0038706100000000 ] - [ 0.0095185200000000, 0.0046148400000000, -0.0038012300000000 ] - [ 0.0016507800000000, -0.0009259500000000, -0.0111331800000000 ] - [ 0.0014126800000000, -0.0026907600000000, -0.0061975700000000 ] - [ 0.0005258300000000, -0.0030255700000000, -0.0078686400000000 ] - [ 0.0006068100000000, -0.0022216500000000, -0.0072906200000000 ] - [ 0.0003531200000000, -0.0023864100000000, -0.0076931200000000 ] - [ 0.0006680100000000, -0.0024509800000000, -0.0074423700000000 ] - [ 0.0006446400000000, -0.0038927000000000, 0.0076220800000000 ] - [ 0.0008573600000000, -0.0013629400000000, 0.0080874200000000 ] - [ -0.0005134700000000, -0.0025101000000000, 0.0076528700000000 ] - [ -0.0006323300000000, -0.0023320300000000, 0.0074414000000000 ] - [ -0.0004556100000000, -0.0013103900000000, 0.0073434200000000 ] - [ -0.0007711500000000, -0.0028240200000000, 0.0076076900000000 ] - [ -0.0004034300000000, 0.0022554100000000, 0.0079235100000000 ] - [ -0.0003192200000000, 0.0025005100000000, 0.0076016600000000 ] - [ -0.0004859100000000, 0.0024342300000000, 0.0076252200000000 ] - [ -0.0006381700000000, 0.0025279000000000, 0.0074899600000000 ] - [ -0.0005336700000000, 0.0023995900000000, 0.0077014500000000 ] - [ -0.0006501800000000, 0.0024545800000000, 0.0074090500000000 ] - [ 0.0000949100000000, 0.0025249300000000, -0.0081780200000000 ] - [ 0.0005851200000000, 0.0025400400000000, -0.0071557100000000 ] - [ 0.0000323600000000, 0.0016794200000000, -0.0078622100000000 ] - [ 0.0006709500000000, 0.0027474300000000, -0.0072513000000000 ] - [ 0.0004853400000000, 0.0023881400000000, -0.0076396400000000 ] - [ 0.0006113700000000, 0.0025381100000000, -0.0074141100000000 ] - [ -0.0092761700000000, -0.0045587200000000, 0.0008751600000000 ] - [ 0.0040676800000000, -0.0001590100000000, 0.0009475300000000 ] - [ 0.0031063200000000, -0.0010347600000000, 0.0004573100000000 ] - [ 0.0032939500000000, -0.0010619500000000, 0.0004496900000000 ] - [ 0.0025468600000000, -0.0002256200000000, -0.0015665300000000 ] - [ 0.0027346800000000, -0.0002086000000000, -0.0015869200000000 ] - [ -0.0030610400000000, -0.0010068100000000, -0.0005400500000000 ] - [ -0.0033063000000000, -0.0015480600000000, -0.0000144400000000 ] - [ -0.0025024600000000, -0.0002395900000000, 0.0015431100000000 ] - [ -0.0027453900000000, 0.0003219000000000, 0.0020644100000000 ] - [ -0.0036547900000000, -0.0001393200000000, -0.0009432700000000 ] - [ -0.0037849800000000, -0.0001439600000000, -0.0009333600000000 ] - [ -0.0024972000000000, 0.0002649000000000, 0.0017490500000000 ] - [ -0.0024589700000000, -0.0000980200000000, 0.0007774900000000 ] - [ -0.0031747500000000, 0.0011049800000000, -0.0003967100000000 ] - [ -0.0032252100000000, 0.0012806600000000, -0.0005454400000000 ] - [ -0.0036810200000000, 0.0002068100000000, -0.0009246000000000 ] - [ -0.0037827800000000, 0.0001911700000000, -0.0009481400000000 ] - [ 0.0035750200000000, 0.0001835100000000, 0.0008817000000000 ] - [ 0.0037691300000000, 0.0002472800000000, 0.0009917900000000 ] - [ 0.0025775300000000, 0.0002573000000000, -0.0015954500000000 ] - [ 0.0026891300000000, 0.0002590500000000, -0.0015849000000000 ] - [ 0.0031198200000000, 0.0011298400000000, 0.0004353100000000 ] - [ 0.0032658900000000, 0.0010812400000000, 0.0004518500000000 ]- atom: 97 displacement: [ -0.0099992140782013, 0.0000000000000000, -0.0001253707234587 ] forces: - [ -0.0042601300000000, 0.0048578100000000, 0.0038188700000000 ] - [ -0.0071338900000000, 0.0050618800000000, 0.0027717100000000 ] - [ -0.0043137000000000, 0.0043899100000000, 0.0037279400000000 ] - [ -0.0042367500000000, 0.0045001500000000, 0.0037695600000000 ] - [ -0.0043875100000000, 0.0049514000000000, 0.0035983100000000 ] - [ -0.0042212700000000, 0.0043350800000000, 0.0038366700000000 ] - [ 0.0032292100000000, 0.0062066300000000, -0.0026201700000000 ] - [ 0.0046152800000000, 0.0046910300000000, -0.0034992500000000 ] - [ 0.0042555200000000, 0.0045380500000000, -0.0036883700000000 ] - [ 0.0042304300000000, 0.0044561300000000, -0.0037692800000000 ] - [ 0.0043860100000000, 0.0044818600000000, -0.0037640600000000 ] - [ 0.0042183000000000, 0.0043903600000000, -0.0037920400000000 ] - [ 0.0044445500000000, -0.0046288200000000, -0.0034081500000000 ] - [ 0.0045340300000000, -0.0046943800000000, -0.0037775200000000 ] - [ 0.0042730200000000, -0.0047553700000000, -0.0036452700000000 ] - [ 0.0042296500000000, -0.0044189400000000, -0.0037870000000000 ] - [ 0.0042311000000000, -0.0044868100000000, -0.0036299100000000 ] - [ 0.0042430600000000, -0.0045295100000000, -0.0038255600000000 ] - [ -0.0043381000000000, -0.0044434500000000, 0.0033950800000000 ] - [ -0.0042162600000000, -0.0045632500000000, 0.0038141700000000 ] - [ -0.0044574700000000, -0.0045894100000000, 0.0035211600000000 ] - [ -0.0041933400000000, -0.0044016900000000, 0.0039193600000000 ] - [ -0.0042982800000000, -0.0045698800000000, 0.0036874500000000 ] - [ -0.0042483300000000, -0.0044985200000000, 0.0037908600000000 ] - [ 0.0001232300000000, -0.0097315600000000, 0.0013758400000000 ] - [ 0.0003125700000000, -0.0097083700000000, 0.0012614900000000 ] - [ 0.0003535200000000, -0.0099369600000000, 0.0010783100000000 ] - [ 0.0002215400000000, -0.0095702300000000, 0.0012687600000000 ] - [ 0.0001508400000000, -0.0096827100000000, 0.0013574300000000 ] - [ 0.0003098900000000, -0.0096969600000000, 0.0011758500000000 ] - [ -0.0033834400000000, -0.0119014200000000, -0.0031399100000000 ] - [ -0.0002635800000000, -0.0093143300000000, -0.0002033200000000 ] - [ -0.0003311500000000, -0.0096856000000000, -0.0012466200000000 ] - [ 0.0000917500000000, -0.0095655600000000, -0.0012975500000000 ] - [ -0.0002439100000000, -0.0097308000000000, -0.0013318400000000 ] - [ -0.0002757400000000, -0.0095936700000000, -0.0011888100000000 ] - [ -0.0004618700000000, 0.0094188700000000, -0.0008407100000000 ] - [ -0.0001957000000000, 0.0097260700000000, -0.0013082200000000 ] - [ -0.0002829800000000, 0.0095288500000000, -0.0011547300000000 ] - [ -0.0002255100000000, 0.0096516000000000, -0.0011748700000000 ] - [ -0.0002732400000000, 0.0095873300000000, -0.0011603400000000 ] - [ -0.0002718300000000, 0.0096142800000000, -0.0012477400000000 ] - [ -0.0025313900000000, 0.0100883100000000, -0.0027776300000000 ] - [ 0.0000840900000000, 0.0099096100000000, 0.0014914800000000 ] - [ 0.0002241300000000, 0.0095923300000000, 0.0012416100000000 ] - [ 0.0002821500000000, 0.0097001700000000, 0.0012190200000000 ] - [ 0.0002412700000000, 0.0094512900000000, 0.0010722500000000 ] - [ 0.0001855900000000, 0.0097211400000000, 0.0012990200000000 ] - [ 0.0095848800000000, -0.0047465500000000, -0.0039678500000000 ] - [ 0.0082064400000000, -0.0059508100000000, -0.0016670800000000 ] - [ 0.0095277900000000, -0.0045723200000000, -0.0037922600000000 ] - [ 0.0094612000000000, -0.0045957800000000, -0.0038819300000000 ] - [ 0.0097525600000000, -0.0044628000000000, -0.0036921000000000 ] - [ 0.0092721100000000, -0.0044535000000000, -0.0038016300000000 ] - [ -0.0096418600000000, -0.0045027600000000, 0.0034956900000000 ] - [ -0.0089751200000000, -0.0046164200000000, 0.0044923100000000 ] - [ -0.0096015700000000, -0.0045264500000000, 0.0037710400000000 ] - [ -0.0094744200000000, -0.0045726000000000, 0.0039251900000000 ] - [ -0.0095919600000000, -0.0046132900000000, 0.0037678800000000 ] - [ -0.0094649800000000, -0.0046267500000000, 0.0038906600000000 ] - [ -0.0095637100000000, 0.0043009800000000, 0.0034264400000000 ] - [ -0.0096157400000000, 0.0046139500000000, 0.0039666400000000 ] - [ -0.0096027300000000, 0.0042782800000000, 0.0037582300000000 ] - [ -0.0093031600000000, 0.0046565400000000, 0.0041016700000000 ] - [ -0.0095378000000000, 0.0045834000000000, 0.0038005800000000 ] - [ -0.0094940800000000, 0.0046059800000000, 0.0039018600000000 ] - [ 0.0094574400000000, 0.0044934800000000, -0.0036653500000000 ] - [ 0.0096809900000000, 0.0045308600000000, -0.0035782500000000 ] - [ 0.0095270700000000, 0.0045431100000000, -0.0037999100000000 ] - [ 0.0094809500000000, 0.0045989800000000, -0.0038384600000000 ] - [ 0.0095046300000000, 0.0045592000000000, -0.0038103600000000 ] - [ 0.0094615000000000, 0.0045668800000000, -0.0038797900000000 ] - [ -0.0005435200000000, -0.0039881600000000, -0.0038960100000000 ] - [ -0.0002936400000000, -0.0022065900000000, -0.0088861200000000 ] - [ 0.0005913300000000, -0.0018415500000000, -0.0071923700000000 ] - [ 0.0005109700000000, -0.0026467000000000, -0.0077707700000000 ] - [ 0.0007606500000000, -0.0024714800000000, -0.0073849400000000 ] - [ 0.0004450700000000, -0.0024070100000000, -0.0076364400000000 ] - [ -0.0018473700000000, -0.0009376100000000, 0.0074814000000000 ] - [ -0.0020084100000000, -0.0034833400000000, 0.0070047900000000 ] - [ -0.0006576500000000, -0.0023884100000000, 0.0074399400000000 ] - [ -0.0005388400000000, -0.0025672900000000, 0.0076519900000000 ] - [ -0.0007203400000000, -0.0035598600000000, 0.0077397100000000 ] - [ -0.0004025900000000, -0.0020471700000000, 0.0074762600000000 ] - [ -0.0007646500000000, 0.0026350000000000, 0.0071784800000000 ] - [ -0.0008497900000000, 0.0023888900000000, 0.0074976700000000 ] - [ -0.0006856300000000, 0.0024656600000000, 0.0074583300000000 ] - [ -0.0005333300000000, 0.0023720300000000, 0.0075934100000000 ] - [ -0.0006378700000000, 0.0025329500000000, 0.0073918700000000 ] - [ -0.0005210900000000, 0.0024766000000000, 0.0076840300000000 ] - [ 0.0010296900000000, 0.0023766300000000, -0.0068757700000000 ] - [ 0.0005321500000000, 0.0023608700000000, -0.0079057400000000 ] - [ 0.0010862100000000, 0.0032469400000000, -0.0072040100000000 ] - [ 0.0004469500000000, 0.0021826900000000, -0.0078229100000000 ] - [ 0.0006276600000000, 0.0025029800000000, -0.0074393100000000 ] - [ 0.0005015800000000, 0.0023521300000000, -0.0076650200000000 ] - [ 0.0199247400000000, 0.0023605200000000, -0.0002545600000000 ] - [ 0.0033289500000000, -0.0001702800000000, 0.0009474000000000 ] - [ 0.0032933700000000, -0.0011544400000000, 0.0004266000000000 ] - [ 0.0031051000000000, -0.0011267900000000, 0.0004344700000000 ] - [ 0.0027335900000000, -0.0002179300000000, -0.0016128700000000 ] - [ 0.0025454600000000, -0.0002355500000000, -0.0015921600000000 ] - [ -0.0033930900000000, -0.0011822900000000, -0.0003210900000000 ] - [ -0.0031500500000000, -0.0006390400000000, -0.0008494500000000 ] - [ -0.0028324400000000, -0.0002046900000000, 0.0016585100000000 ] - [ -0.0025913400000000, -0.0007679700000000, 0.0011353500000000 ] - [ -0.0037970500000000, -0.0001893800000000, -0.0009290100000000 ] - [ -0.0036666800000000, -0.0001848300000000, -0.0009389700000000 ] - [ -0.0028366200000000, 0.0002111700000000, 0.0014515700000000 ] - [ -0.0028795800000000, 0.0005744800000000, 0.0024237100000000 ] - [ -0.0032784200000000, 0.0011158000000000, -0.0004656700000000 ] - [ -0.0032281700000000, 0.0009390700000000, -0.0003162500000000 ] - [ -0.0037707000000000, 0.0001540000000000, -0.0009478300000000 ] - [ -0.0036688800000000, 0.0001697400000000, -0.0009239900000000 ] - [ 0.0038227700000000, 0.0001772800000000, 0.0010133900000000 ] - [ 0.0036289400000000, 0.0001127000000000, 0.0009024600000000 ] - [ 0.0027027900000000, 0.0002187700000000, -0.0015834400000000 ] - [ 0.0025909500000000, 0.0002172000000000, -0.0015940900000000 ] - [ 0.0032792300000000, 0.0010907400000000, 0.0004488800000000 ] - [ 0.0031337700000000, 0.0011399500000000, 0.0004320200000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0045074300000000, 0.0045592800000000, 0.0037354900000000 ] - [ -0.0046500300000000, 0.0046847600000000, 0.0034729600000000 ] - [ -0.0041983800000000, 0.0043081100000000, 0.0037670800000000 ] - [ -0.0042880100000000, 0.0043705100000000, 0.0038055800000000 ] - [ -0.0041735900000000, 0.0042573600000000, 0.0037714200000000 ] - [ -0.0042096100000000, 0.0044340500000000, 0.0037382500000000 ] - [ 0.0027265300000000, 0.0073773700000000, -0.0021535700000000 ] - [ 0.0039139600000000, 0.0043850100000000, -0.0040562600000000 ] - [ 0.0042563600000000, 0.0043733900000000, -0.0037601400000000 ] - [ 0.0042351600000000, 0.0043952100000000, -0.0037324100000000 ] - [ 0.0040888000000000, 0.0046028900000000, -0.0034094400000000 ] - [ 0.0044514700000000, 0.0046082400000000, -0.0035082400000000 ] - [ 0.0041983200000000, -0.0043048700000000, -0.0036089300000000 ] - [ 0.0042634400000000, -0.0043978800000000, -0.0035222500000000 ] - [ 0.0043751800000000, -0.0046698400000000, -0.0037535500000000 ] - [ 0.0042441700000000, -0.0045111100000000, -0.0037879300000000 ] - [ 0.0042866500000000, -0.0046597900000000, -0.0037137700000000 ] - [ 0.0043197900000000, -0.0046144800000000, -0.0037405200000000 ] - [ -0.0048917400000000, -0.0048614900000000, 0.0032078700000000 ] - [ -0.0042697500000000, -0.0045068000000000, 0.0036748600000000 ] - [ -0.0036124100000000, -0.0040485700000000, 0.0044329500000000 ] - [ -0.0041257800000000, -0.0043935000000000, 0.0038110800000000 ] - [ -0.0042825600000000, -0.0046442900000000, 0.0037764100000000 ] - [ -0.0042651000000000, -0.0046138400000000, 0.0037554300000000 ] - [ 0.0002574400000000, -0.0101463700000000, 0.0018806200000000 ] - [ 0.0002520300000000, -0.0095868200000000, 0.0013398200000000 ] - [ 0.0004070000000000, -0.0099519800000000, 0.0010989000000000 ] - [ 0.0002971300000000, -0.0096802000000000, 0.0011608400000000 ] - [ 0.0003483100000000, -0.0096191600000000, 0.0008590500000000 ] - [ 0.0003416500000000, -0.0097365600000000, 0.0011828000000000 ] - [ 0.0021488300000000, -0.0085421300000000, -0.0002872000000000 ] - [ -0.0001746200000000, -0.0095429200000000, -0.0009334400000000 ] - [ -0.0001254200000000, -0.0092916900000000, -0.0011571800000000 ] - [ -0.0003736800000000, -0.0094133400000000, -0.0012507800000000 ] - [ -0.0003567400000000, -0.0097184000000000, -0.0010235400000000 ] - [ -0.0003130800000000, -0.0097201500000000, -0.0010901300000000 ] - [ -0.0001767200000000, 0.0098946700000000, -0.0012059700000000 ] - [ -0.0002225100000000, 0.0097340200000000, -0.0011092800000000 ] - [ -0.0003053300000000, 0.0096071600000000, -0.0011891200000000 ] - [ -0.0003432800000000, 0.0095834000000000, -0.0012351500000000 ] - [ -0.0002002100000000, 0.0095687700000000, -0.0012809800000000 ] - [ -0.0002366600000000, 0.0096086400000000, -0.0012516600000000 ] - [ -0.0000330300000000, 0.0093658200000000, 0.0000699000000000 ] - [ 0.0002846000000000, 0.0095329300000000, 0.0010144000000000 ] - [ 0.0001972500000000, 0.0095706300000000, 0.0014318200000000 ] - [ 0.0002316300000000, 0.0095902400000000, 0.0012957800000000 ] - [ 0.0001287700000000, 0.0097004200000000, 0.0012023100000000 ] - [ 0.0004523300000000, 0.0096917700000000, 0.0012480500000000 ] - [ 0.0096322600000000, -0.0045868000000000, -0.0038037500000000 ] - [ 0.0102411700000000, -0.0033759400000000, -0.0054814100000000 ] - [ 0.0094983100000000, -0.0046244300000000, -0.0037970200000000 ] - [ 0.0094861200000000, -0.0046440500000000, -0.0038136800000000 ] - [ 0.0093651000000000, -0.0046946500000000, -0.0039630600000000 ] - [ 0.0092838300000000, -0.0047195600000000, -0.0038793100000000 ] - [ -0.0096176300000000, -0.0044455500000000, 0.0039608800000000 ] - [ -0.0094740200000000, -0.0045624400000000, 0.0040096200000000 ] - [ -0.0095135000000000, -0.0046154000000000, 0.0037745800000000 ] - [ -0.0094865500000000, -0.0045972200000000, 0.0038338000000000 ] - [ -0.0094614100000000, -0.0046386700000000, 0.0038539400000000 ] - [ -0.0094804600000000, -0.0046386400000000, 0.0038579200000000 ] - [ -0.0101980500000000, 0.0079726700000000, 0.0046584600000000 ] - [ -0.0095323200000000, 0.0045834400000000, 0.0038019000000000 ] - [ -0.0081416100000000, 0.0110168500000000, 0.0016948800000000 ] - [ -0.0093998000000000, 0.0045750500000000, 0.0040227500000000 ] - [ -0.0095132100000000, 0.0045422200000000, 0.0038920000000000 ] - [ -0.0095187900000000, 0.0045597000000000, 0.0038726500000000 ] - [ 0.0093575400000000, 0.0046174800000000, -0.0037975900000000 ] - [ 0.0095727300000000, 0.0046542200000000, -0.0036525400000000 ] - [ 0.0095591000000000, 0.0045298500000000, -0.0038229400000000 ] - [ 0.0095082600000000, 0.0044723700000000, -0.0039294100000000 ] - [ 0.0095461100000000, 0.0045559000000000, -0.0038556100000000 ] - [ 0.0095142600000000, 0.0045117400000000, -0.0038144300000000 ] - [ 0.0019013700000000, -0.0025757500000000, -0.0096887000000000 ] - [ 0.0005547600000000, -0.0025606200000000, -0.0079374900000000 ] - [ 0.0005160700000000, -0.0017428200000000, -0.0072995600000000 ] - [ 0.0005326200000000, -0.0023363700000000, -0.0074361900000000 ] - [ 0.0004627900000000, -0.0022530900000000, -0.0074262400000000 ] - [ 0.0005482300000000, -0.0022989900000000, -0.0074666600000000 ] - [ -0.0014418800000000, -0.0026049300000000, 0.0075700500000000 ] - [ 0.0005101900000000, -0.0027934900000000, 0.0086583500000000 ] - [ -0.0005096000000000, -0.0022703100000000, 0.0073877700000000 ] - [ -0.0005094200000000, -0.0022706000000000, 0.0074662400000000 ] - [ -0.0005841500000000, -0.0017059000000000, 0.0074749700000000 ] - [ -0.0009730300000000, -0.0023646600000000, 0.0070783400000000 ] - [ -0.0003083200000000, 0.0022238900000000, 0.0071829500000000 ] - [ -0.0006368900000000, 0.0023665500000000, 0.0072866600000000 ] - [ -0.0006692500000000, 0.0025688600000000, 0.0075699300000000 ] - [ -0.0005281800000000, 0.0025491900000000, 0.0077020300000000 ] - [ -0.0006792900000000, 0.0026633500000000, 0.0077215300000000 ] - [ -0.0006143900000000, 0.0025114100000000, 0.0075819800000000 ] - [ 0.0019549400000000, 0.0024757800000000, -0.0060166300000000 ] - [ 0.0006347800000000, 0.0022463300000000, -0.0073611800000000 ] - [ -0.0011369900000000, 0.0023517300000000, -0.0091409700000000 ] - [ 0.0004691200000000, 0.0023922400000000, -0.0077782900000000 ] - [ 0.0006296200000000, 0.0026299800000000, -0.0076957400000000 ] - [ 0.0006197200000000, 0.0025820800000000, -0.0076143900000000 ] - [ 0.0014720200000000, -0.0167923100000000, 0.0019230800000000 ] - [ 0.0037039100000000, -0.0004156400000000, 0.0010241800000000 ] - [ 0.0031979800000000, -0.0008868700000000, 0.0004735600000000 ] - [ 0.0032159800000000, -0.0010350900000000, 0.0004387600000000 ] - [ 0.0027032500000000, -0.0000161000000000, -0.0016459200000000 ] - [ 0.0026761700000000, -0.0001626500000000, -0.0016018000000000 ] - [ -0.0031682800000000, -0.0011170500000000, -0.0004651600000000 ] - [ -0.0037190300000000, -0.0005130400000000, -0.0012293500000000 ] - [ -0.0027155900000000, -0.0002443200000000, 0.0016502000000000 ] - [ -0.0021779100000000, 0.0003598000000000, 0.0023434800000000 ] - [ -0.0037109600000000, -0.0000890400000000, -0.0009253700000000 ] - [ -0.0037060100000000, -0.0000915000000000, -0.0009243500000000 ] - [ -0.0026373000000000, 0.0000426900000000, 0.0016678200000000 ] - [ -0.0030086100000000, -0.0000270700000000, 0.0021236600000000 ] - [ -0.0032288100000000, 0.0011904300000000, -0.0004449900000000 ] - [ -0.0030502400000000, 0.0014106700000000, -0.0006148400000000 ] - [ -0.0036960600000000, 0.0002597900000000, -0.0009391300000000 ] - [ -0.0037118000000000, 0.0003026800000000, -0.0009144300000000 ] - [ 0.0037376100000000, 0.0000521400000000, 0.0009115200000000 ] - [ 0.0036721800000000, 0.0000991000000000, 0.0009224900000000 ] - [ 0.0026611100000000, 0.0003233900000000, -0.0015676100000000 ] - [ 0.0026595200000000, 0.0002966800000000, -0.0015697800000000 ] - [ 0.0032200600000000, 0.0011095000000000, 0.0004850000000000 ] - [ 0.0032693400000000, 0.0010833200000000, 0.0004653500000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0039806100000000, 0.0044082200000000, 0.0037380600000000 ] - [ -0.0038470400000000, 0.0042876500000000, 0.0040028000000000 ] - [ -0.0043073000000000, 0.0046379700000000, 0.0037215800000000 ] - [ -0.0042176000000000, 0.0045746700000000, 0.0036835700000000 ] - [ -0.0043342600000000, 0.0047684200000000, 0.0037095900000000 ] - [ -0.0042991100000000, 0.0045935100000000, 0.0037425600000000 ] - [ 0.0057422400000000, 0.0017300200000000, -0.0052630900000000 ] - [ 0.0046151600000000, 0.0046422800000000, -0.0034224200000000 ] - [ 0.0042562800000000, 0.0045986100000000, -0.0037142400000000 ] - [ 0.0042777200000000, 0.0045755300000000, -0.0037413000000000 ] - [ 0.0044398600000000, 0.0043420500000000, -0.0040801500000000 ] - [ 0.0040740800000000, 0.0043365100000000, -0.0039797300000000 ] - [ 0.0043301500000000, -0.0047526800000000, -0.0038683200000000 ] - [ 0.0042683400000000, -0.0046630300000000, -0.0039537400000000 ] - [ 0.0041497400000000, -0.0043066500000000, -0.0037355800000000 ] - [ 0.0042825700000000, -0.0044665200000000, -0.0036985200000000 ] - [ 0.0042256500000000, -0.0043427000000000, -0.0037604000000000 ] - [ 0.0041927500000000, -0.0043880200000000, -0.0037329400000000 ] - [ -0.0036097400000000, -0.0041143500000000, 0.0042888400000000 ] - [ -0.0042361000000000, -0.0044710000000000, 0.0038143400000000 ] - [ -0.0048749600000000, -0.0049516300000000, 0.0030470700000000 ] - [ -0.0043651200000000, -0.0046090100000000, 0.0036652800000000 ] - [ -0.0042259200000000, -0.0044145400000000, 0.0037042500000000 ] - [ -0.0042435100000000, -0.0044457200000000, 0.0037251300000000 ] - [ 0.0003053300000000, -0.0091501400000000, 0.0005364400000000 ] - [ 0.0003057200000000, -0.0097098100000000, 0.0010816100000000 ] - [ 0.0001397700000000, -0.0093233600000000, 0.0013131300000000 ] - [ 0.0002507200000000, -0.0096010400000000, 0.0012495400000000 ] - [ 0.0002068300000000, -0.0097158000000000, 0.0015616700000000 ] - [ 0.0002142100000000, -0.0095974500000000, 0.0012338600000000 ] - [ -0.0027281600000000, -0.0107653300000000, -0.0021324500000000 ] - [ -0.0003523100000000, -0.0097369000000000, -0.0014730100000000 ] - [ -0.0004094900000000, -0.0100403900000000, -0.0012550000000000 ] - [ -0.0001610800000000, -0.0099213600000000, -0.0011628500000000 ] - [ -0.0001799100000000, -0.0095774400000000, -0.0013947900000000 ] - [ -0.0002233600000000, -0.0095757700000000, -0.0013289700000000 ] - [ -0.0003564800000000, 0.0094100900000000, -0.0012124300000000 ] - [ -0.0003127100000000, 0.0095682900000000, -0.0013054600000000 ] - [ -0.0002219900000000, 0.0096433100000000, -0.0012198100000000 ] - [ -0.0001841700000000, 0.0096654100000000, -0.0011727000000000 ] - [ -0.0003366300000000, 0.0096959100000000, -0.0011376300000000 ] - [ -0.0002998600000000, 0.0096555000000000, -0.0011669200000000 ] - [ 0.0006006000000000, 0.0098899200000000, 0.0023637400000000 ] - [ 0.0002719300000000, 0.0097311500000000, 0.0014066100000000 ] - [ 0.0003589000000000, 0.0097313500000000, 0.0009843100000000 ] - [ 0.0003246900000000, 0.0097123100000000, 0.0011206900000000 ] - [ 0.0004189800000000, 0.0095483800000000, 0.0012075700000000 ] - [ 0.0000938400000000, 0.0095571000000000, 0.0011614700000000 ] - [ 0.0093985100000000, -0.0046320300000000, -0.0038836900000000 ] - [ 0.0087969300000000, -0.0058247700000000, -0.0022217000000000 ] - [ 0.0095193200000000, -0.0045574300000000, -0.0038939200000000 ] - [ 0.0095319000000000, -0.0045373100000000, -0.0038766800000000 ] - [ 0.0096788700000000, -0.0044397900000000, -0.0037235200000000 ] - [ 0.0097575600000000, -0.0044199700000000, -0.0038062500000000 ] - [ -0.0093784600000000, -0.0047364200000000, 0.0037339200000000 ] - [ -0.0095213800000000, -0.0046194100000000, 0.0036852500000000 ] - [ -0.0095093800000000, -0.0045182400000000, 0.0039149100000000 ] - [ -0.0095365900000000, -0.0045358500000000, 0.0038555200000000 ] - [ -0.0095459600000000, -0.0045799200000000, 0.0038372700000000 ] - [ -0.0095273400000000, -0.0045799800000000, 0.0038326800000000 ] - [ -0.0088009900000000, 0.0010145600000000, 0.0029710700000000 ] - [ -0.0094912000000000, 0.0045175200000000, 0.0038872300000000 ] - [ -0.0108245600000000, -0.0016297900000000, 0.0058662800000000 ] - [ -0.0095972000000000, 0.0045752700000000, 0.0036710600000000 ] - [ -0.0094942300000000, 0.0046443900000000, 0.0037988100000000 ] - [ -0.0094887400000000, 0.0046267600000000, 0.0038179400000000 ] - [ 0.0096701600000000, 0.0045690800000000, -0.0038906400000000 ] - [ 0.0094575700000000, 0.0045305900000000, -0.0040340100000000 ] - [ 0.0094849300000000, 0.0045713900000000, -0.0038647900000000 ] - [ 0.0095364600000000, 0.0046282800000000, -0.0037574700000000 ] - [ 0.0094713400000000, 0.0045939300000000, -0.0038350200000000 ] - [ 0.0095036800000000, 0.0046382400000000, -0.0038760600000000 ] - [ -0.0007503400000000, -0.0023474300000000, -0.0053846100000000 ] - [ 0.0005980000000000, -0.0023698400000000, -0.0071459800000000 ] - [ 0.0006366600000000, -0.0031690400000000, -0.0077750000000000 ] - [ 0.0006226200000000, -0.0025638300000000, -0.0076346600000000 ] - [ 0.0006873700000000, -0.0026389700000000, -0.0076640200000000 ] - [ 0.0006024400000000, -0.0025916500000000, -0.0076221900000000 ] - [ 0.0003020700000000, -0.0022832600000000, 0.0075211000000000 ] - [ -0.0016381700000000, -0.0020957600000000, 0.0064325300000000 ] - [ -0.0006232500000000, -0.0026617700000000, 0.0076961000000000 ] - [ -0.0006248800000000, -0.0026608300000000, 0.0076169800000000 ] - [ -0.0005540000000000, -0.0031886100000000, 0.0075931200000000 ] - [ -0.0001589800000000, -0.0025347500000000, 0.0079982700000000 ] - [ -0.0008190400000000, 0.0026349500000000, 0.0079064100000000 ] - [ -0.0004959400000000, 0.0024925800000000, 0.0078019100000000 ] - [ -0.0004637200000000, 0.0022992500000000, 0.0075055100000000 ] - [ -0.0006057100000000, 0.0023194900000000, 0.0073712000000000 ] - [ -0.0004530100000000, 0.0022342500000000, 0.0073606500000000 ] - [ -0.0005190500000000, 0.0023882200000000, 0.0075006500000000 ] - [ -0.0008105100000000, 0.0023871000000000, -0.0090644500000000 ] - [ 0.0005218000000000, 0.0026230900000000, -0.0077106300000000 ] - [ 0.0022907900000000, 0.0025479200000000, -0.0059403100000000 ] - [ 0.0006863900000000, 0.0025071300000000, -0.0073029600000000 ] - [ 0.0005207000000000, 0.0022272000000000, -0.0073930100000000 ] - [ 0.0005308600000000, 0.0022756000000000, -0.0074739400000000 ] - [ 0.0047476900000000, 0.0181613800000000, -0.0000459100000000 ] - [ 0.0037316800000000, 0.0000544900000000, 0.0008609100000000 ] - [ 0.0032389500000000, -0.0013345400000000, 0.0003998500000000 ] - [ 0.0032207900000000, -0.0011856800000000, 0.0004355500000000 ] - [ 0.0026138400000000, -0.0004618600000000, -0.0015424600000000 ] - [ 0.0026420300000000, -0.0003136900000000, -0.0015870200000000 ] - [ -0.0032470500000000, -0.0011032800000000, -0.0004069500000000 ] - [ -0.0026922900000000, -0.0017100200000000, 0.0003650400000000 ] - [ -0.0025805700000000, -0.0002314600000000, 0.0015411200000000 ] - [ -0.0031157100000000, -0.0008346400000000, 0.0008526700000000 ] - [ -0.0037027300000000, -0.0002718900000000, -0.0009568700000000 ] - [ -0.0037082800000000, -0.0002694800000000, -0.0009578300000000 ] - [ -0.0026590900000000, 0.0004014500000000, 0.0015242100000000 ] - [ -0.0022886700000000, 0.0004738600000000, 0.0010676300000000 ] - [ -0.0031866800000000, 0.0009985900000000, -0.0004268800000000 ] - [ -0.0033657200000000, 0.0007803400000000, -0.0002578500000000 ] - [ -0.0037181000000000, 0.0000686900000000, -0.0009429200000000 ] - [ -0.0037023900000000, 0.0000253700000000, -0.0009678100000000 ] - [ 0.0036977800000000, 0.0002765000000000, 0.0009735500000000 ] - [ 0.0037629400000000, 0.0002294900000000, 0.0009621500000000 ] - [ 0.0026563800000000, 0.0001204700000000, -0.0016212400000000 ] - [ 0.0026582600000000, 0.0001474500000000, -0.0016190000000000 ] - [ 0.0032166300000000, 0.0010792800000000, 0.0003890000000000 ] - [ 0.0031673400000000, 0.0011055400000000, 0.0004089400000000 ]- atom: 97 displacement: [ -0.0009583929313035, 0.0000000000000000, 0.0099539682031453 ] forces: - [ -0.0039875400000000, 0.0045657900000000, 0.0040178600000000 ] - [ -0.0035379700000000, 0.0043086200000000, 0.0040993100000000 ] - [ -0.0043023400000000, 0.0045400800000000, 0.0038704400000000 ] - [ -0.0042664800000000, 0.0044787500000000, 0.0037580000000000 ] - [ -0.0042369300000000, 0.0044232200000000, 0.0037791500000000 ] - [ -0.0042543200000000, 0.0045307300000000, 0.0037657200000000 ] - [ 0.0033255900000000, 0.0066736600000000, -0.0027341300000000 ] - [ 0.0045153600000000, 0.0047076600000000, -0.0033568200000000 ] - [ 0.0042596300000000, 0.0045699900000000, -0.0037591700000000 ] - [ 0.0042511400000000, 0.0045489500000000, -0.0037120000000000 ] - [ 0.0044410500000000, 0.0045943800000000, -0.0039408400000000 ] - [ 0.0042846000000000, 0.0045450900000000, -0.0036959900000000 ] - [ 0.0035302400000000, -0.0041598600000000, -0.0038818100000000 ] - [ 0.0037703300000000, -0.0041976500000000, -0.0043083000000000 ] - [ 0.0041549800000000, -0.0040931900000000, -0.0038382700000000 ] - [ 0.0042350400000000, -0.0044273200000000, -0.0037486800000000 ] - [ 0.0042222000000000, -0.0044268000000000, -0.0037513200000000 ] - [ 0.0042288400000000, -0.0044248800000000, -0.0037537500000000 ] - [ -0.0042350200000000, -0.0043036300000000, 0.0032409400000000 ] - [ -0.0042127900000000, -0.0045132500000000, 0.0037414900000000 ] - [ -0.0043811900000000, -0.0046906500000000, 0.0035228300000000 ] - [ -0.0043749200000000, -0.0045787100000000, 0.0037542600000000 ] - [ -0.0042799200000000, -0.0045337400000000, 0.0037237800000000 ] - [ -0.0042748700000000, -0.0045179600000000, 0.0037332600000000 ] - [ 0.0002027500000000, -0.0097376000000000, 0.0018371300000000 ] - [ 0.0002271600000000, -0.0095339700000000, 0.0011458200000000 ] - [ 0.0003521000000000, -0.0099899300000000, 0.0011584900000000 ] - [ 0.0002388000000000, -0.0095613900000000, 0.0012352400000000 ] - [ 0.0001978100000000, -0.0097102400000000, 0.0015353100000000 ] - [ 0.0002309500000000, -0.0095834700000000, 0.0012333500000000 ] - [ 0.0010089700000000, -0.0092540000000000, -0.0012320400000000 ] - [ -0.0003291700000000, -0.0097724500000000, -0.0012260000000000 ] - [ -0.0003023700000000, -0.0099114400000000, -0.0012104300000000 ] - [ -0.0001685700000000, -0.0096468500000000, -0.0010739400000000 ] - [ -0.0003039800000000, -0.0096371000000000, -0.0011627400000000 ] - [ -0.0002746300000000, -0.0095915700000000, -0.0011926700000000 ] - [ -0.0005533100000000, 0.0092899800000000, -0.0007787800000000 ] - [ -0.0003599100000000, 0.0096846000000000, -0.0012624300000000 ] - [ -0.0003216100000000, 0.0095388900000000, -0.0011522800000000 ] - [ -0.0002488500000000, 0.0096441200000000, -0.0012943000000000 ] - [ -0.0002676100000000, 0.0096298600000000, -0.0011895100000000 ] - [ -0.0002921500000000, 0.0096778600000000, -0.0012041000000000 ] - [ 0.0037592600000000, 0.0087894400000000, 0.0047545000000000 ] - [ 0.0003094400000000, 0.0097407800000000, 0.0012156300000000 ] - [ 0.0003180700000000, 0.0096657800000000, 0.0010390500000000 ] - [ 0.0002734500000000, 0.0097191300000000, 0.0011894700000000 ] - [ 0.0001685500000000, 0.0095498300000000, 0.0011723500000000 ] - [ 0.0003271900000000, 0.0097166000000000, 0.0012008100000000 ] - [ 0.0099720000000000, -0.0046869500000000, -0.0034610800000000 ] - [ 0.0079886500000000, -0.0064250800000000, -0.0009532200000000 ] - [ 0.0095151500000000, -0.0045621300000000, -0.0038322300000000 ] - [ 0.0095031600000000, -0.0045487900000000, -0.0038234100000000 ] - [ 0.0095688000000000, -0.0045442700000000, -0.0037831100000000 ] - [ 0.0093845100000000, -0.0046223000000000, -0.0036626500000000 ] - [ -0.0096099000000000, -0.0046981900000000, 0.0038350300000000 ] - [ -0.0093833400000000, -0.0044860100000000, 0.0038687800000000 ] - [ -0.0095569300000000, -0.0045622000000000, 0.0038293800000000 ] - [ -0.0095023500000000, -0.0045194900000000, 0.0038608200000000 ] - [ -0.0095166400000000, -0.0045551300000000, 0.0038772000000000 ] - [ -0.0095102400000000, -0.0045602900000000, 0.0038675000000000 ] - [ -0.0097757100000000, 0.0059560200000000, 0.0041930400000000 ] - [ -0.0095075700000000, 0.0046066200000000, 0.0038659900000000 ] - [ -0.0097599100000000, 0.0023782700000000, 0.0046409700000000 ] - [ -0.0097510400000000, 0.0047728300000000, 0.0038748500000000 ] - [ -0.0095283900000000, 0.0046373900000000, 0.0038252600000000 ] - [ -0.0095286000000000, 0.0046382400000000, 0.0038430500000000 ] - [ 0.0091554400000000, 0.0045663200000000, -0.0041517500000000 ] - [ 0.0091101000000000, 0.0048833000000000, -0.0048118700000000 ] - [ 0.0094322700000000, 0.0045607100000000, -0.0038751400000000 ] - [ 0.0095234100000000, 0.0045193900000000, -0.0039139800000000 ] - [ 0.0094569500000000, 0.0045946500000000, -0.0038430600000000 ] - [ 0.0094895100000000, 0.0046373100000000, -0.0038786000000000 ] - [ -0.0029788400000000, -0.0046442500000000, -0.0035240800000000 ] - [ 0.0004188200000000, -0.0025352600000000, -0.0076100700000000 ] - [ 0.0004932700000000, -0.0015936400000000, -0.0073286700000000 ] - [ 0.0005657100000000, -0.0025253500000000, -0.0075851000000000 ] - [ 0.0005515500000000, -0.0024446300000000, -0.0076312900000000 ] - [ 0.0005292200000000, -0.0024749700000000, -0.0075903000000000 ] - [ -0.0013423600000000, -0.0020017900000000, 0.0064457800000000 ] - [ -0.0018203800000000, -0.0023682300000000, 0.0062692200000000 ] - [ -0.0006155000000000, -0.0023981600000000, 0.0075266600000000 ] - [ -0.0006204500000000, -0.0024753100000000, 0.0075270100000000 ] - [ -0.0008559400000000, -0.0022622500000000, 0.0073821800000000 ] - [ -0.0007129900000000, -0.0024062400000000, 0.0073718800000000 ] - [ -0.0000926400000000, 0.0025697500000000, 0.0081784900000000 ] - [ 0.0005028500000000, 0.0023236300000000, 0.0085478000000000 ] - [ -0.0004558700000000, 0.0025577200000000, 0.0076378100000000 ] - [ -0.0005422400000000, 0.0024765800000000, 0.0076222100000000 ] - [ -0.0005378000000000, 0.0025798300000000, 0.0074961400000000 ] - [ -0.0005380800000000, 0.0024664000000000, 0.0075900000000000 ] - [ 0.0011113000000000, 0.0029541500000000, -0.0069625300000000 ] - [ 0.0004526300000000, 0.0023060500000000, -0.0074259700000000 ] - [ 0.0010790000000000, 0.0015585900000000, -0.0064457000000000 ] - [ 0.0006910300000000, 0.0024671800000000, -0.0074080800000000 ] - [ 0.0005659600000000, 0.0024488000000000, -0.0074269500000000 ] - [ 0.0005633700000000, 0.0024040400000000, -0.0075021200000000 ] - [ 0.0074855100000000, -0.0004644100000000, -0.0151005000000000 ] - [ 0.0036644700000000, -0.0000792000000000, 0.0009279100000000 ] - [ 0.0032334500000000, -0.0011459900000000, 0.0003763500000000 ] - [ 0.0031932200000000, -0.0010995500000000, 0.0004478600000000 ] - [ 0.0026657500000000, -0.0001785700000000, -0.0016565400000000 ] - [ 0.0026389700000000, -0.0002162300000000, -0.0015832300000000 ] - [ -0.0033001400000000, -0.0011266500000000, -0.0004070600000000 ] - [ -0.0027591000000000, -0.0017658500000000, -0.0001142000000000 ] - [ -0.0027925800000000, -0.0001609200000000, 0.0016194900000000 ] - [ -0.0022423500000000, 0.0005542900000000, 0.0019161100000000 ] - [ -0.0037390500000000, -0.0001520200000000, -0.0009564000000000 ] - [ -0.0037169500000000, -0.0001526500000000, -0.0009447000000000 ] - [ -0.0025344700000000, 0.0003118700000000, 0.0016123600000000 ] - [ -0.0035181800000000, 0.0007963700000000, 0.0026131600000000 ] - [ -0.0031971900000000, 0.0011074100000000, -0.0004141800000000 ] - [ -0.0033416400000000, 0.0009224400000000, -0.0002448600000000 ] - [ -0.0037185200000000, 0.0001850300000000, -0.0009149700000000 ] - [ -0.0037322200000000, 0.0002110000000000, -0.0009193500000000 ] - [ 0.0036418800000000, 0.0002416900000000, 0.0011985100000000 ] - [ 0.0037374200000000, 0.0002239700000000, 0.0009217000000000 ] - [ 0.0026399900000000, 0.0002402400000000, -0.0015492600000000 ] - [ 0.0026402200000000, 0.0002422200000000, -0.0015891500000000 ] - [ 0.0031995000000000, 0.0010909800000000, 0.0005217000000000 ] - [ 0.0032040700000000, 0.0011155800000000, 0.0004293000000000 ]- atom: 97 displacement: [ 0.0009583929313035, 0.0000000000000000, -0.0099539682031453 ] forces: - [ -0.0045151400000000, 0.0044210300000000, 0.0034630700000000 ] - [ -0.0049679900000000, 0.0046802700000000, 0.0033762700000000 ] - [ -0.0042177800000000, 0.0044231700000000, 0.0036204800000000 ] - [ -0.0042532600000000, 0.0044839600000000, 0.0037330100000000 ] - [ -0.0042858200000000, 0.0046212800000000, 0.0037029500000000 ] - [ -0.0042683100000000, 0.0045140300000000, 0.0037168800000000 ] - [ 0.0051622700000000, 0.0024194300000000, -0.0047255800000000 ] - [ 0.0039999900000000, 0.0043373600000000, -0.0041191300000000 ] - [ 0.0042389500000000, 0.0044185200000000, -0.0037140400000000 ] - [ 0.0042472500000000, 0.0044393800000000, -0.0037600700000000 ] - [ 0.0040714800000000, 0.0043683000000000, -0.0035455900000000 ] - [ 0.0042281900000000, 0.0044184600000000, -0.0037886100000000 ] - [ 0.0049905100000000, -0.0048800900000000, -0.0035879400000000 ] - [ 0.0047403300000000, -0.0048418300000000, -0.0031737600000000 ] - [ 0.0043567900000000, -0.0048680000000000, -0.0036465200000000 ] - [ 0.0042773300000000, -0.0045324900000000, -0.0037363200000000 ] - [ 0.0042756500000000, -0.0045582900000000, -0.0037206100000000 ] - [ 0.0042696400000000, -0.0045599800000000, -0.0037186500000000 ] - [ -0.0042869800000000, -0.0046571600000000, 0.0042507400000000 ] - [ -0.0043080500000000, -0.0044456800000000, 0.0037500600000000 ] - [ -0.0041248700000000, -0.0042938900000000, 0.0039532100000000 ] - [ -0.0041313100000000, -0.0044062000000000, 0.0037244200000000 ] - [ -0.0042431200000000, -0.0045085000000000, 0.0037585300000000 ] - [ -0.0042479300000000, -0.0045241400000000, 0.0037490300000000 ] - [ 0.0003446900000000, -0.0095430100000000, 0.0005848200000000 ] - [ 0.0003165600000000, -0.0097430500000000, 0.0012763700000000 ] - [ 0.0001815900000000, -0.0092738500000000, 0.0012530500000000 ] - [ 0.0002948200000000, -0.0097020100000000, 0.0011766300000000 ] - [ 0.0003438400000000, -0.0096070400000000, 0.0008848700000000 ] - [ 0.0003105700000000, -0.0097327900000000, 0.0011847200000000 ] - [ -0.0015492000000000, -0.0100085700000000, -0.0011661900000000 ] - [ -0.0002127500000000, -0.0094894100000000, -0.0011762600000000 ] - [ -0.0002467600000000, -0.0094054500000000, -0.0012009600000000 ] - [ -0.0003798900000000, -0.0096667900000000, -0.0013379700000000 ] - [ -0.0002469000000000, -0.0096411100000000, -0.0012539000000000 ] - [ -0.0002760800000000, -0.0096867000000000, -0.0012241400000000 ] - [ 0.0000062800000000, 0.0100316200000000, -0.0016372000000000 ] - [ -0.0001897700000000, 0.0096358400000000, -0.0011511100000000 ] - [ -0.0002203400000000, 0.0097272900000000, -0.0012539400000000 ] - [ -0.0002918300000000, 0.0096221300000000, -0.0011126300000000 ] - [ -0.0002828200000000, 0.0096514000000000, -0.0012274700000000 ] - [ -0.0002587900000000, 0.0096044400000000, -0.0012128600000000 ] - [ -0.0033199300000000, 0.0105223500000000, -0.0024285400000000 ] - [ 0.0002336800000000, 0.0095413800000000, 0.0012090100000000 ] - [ 0.0002234600000000, 0.0096538000000000, 0.0013792600000000 ] - [ 0.0002684300000000, 0.0096009700000000, 0.0012289000000000 ] - [ 0.0003641500000000, 0.0097164200000000, 0.0012390200000000 ] - [ 0.0002070900000000, 0.0095510300000000, 0.0012106400000000 ] - [ 0.0090443100000000, -0.0045140400000000, -0.0042242400000000 ] - [ 0.0110884800000000, -0.0027033900000000, -0.0067904800000000 ] - [ 0.0094881300000000, -0.0046021400000000, -0.0038568000000000 ] - [ 0.0095002700000000, -0.0046153100000000, -0.0038654300000000 ] - [ 0.0094608400000000, -0.0045721500000000, -0.0039020400000000 ] - [ 0.0096430400000000, -0.0044969900000000, -0.0040227900000000 ] - [ -0.0094031700000000, -0.0044676300000000, 0.0038614800000000 ] - [ -0.0096248100000000, -0.0046778500000000, 0.0038316100000000 ] - [ -0.0094807700000000, -0.0045538600000000, 0.0038617100000000 ] - [ -0.0095349500000000, -0.0045961200000000, 0.0038305800000000 ] - [ -0.0095052600000000, -0.0046455700000000, 0.0038154000000000 ] - [ -0.0095115200000000, -0.0046407400000000, 0.0038250000000000 ] - [ -0.0092566000000000, 0.0031419600000000, 0.0034894300000000 ] - [ -0.0095301200000000, 0.0045125000000000, 0.0038246500000000 ] - [ -0.0092464000000000, 0.0068108200000000, 0.0030491100000000 ] - [ -0.0092606200000000, 0.0043937400000000, 0.0038205600000000 ] - [ -0.0094935700000000, 0.0045667100000000, 0.0038673100000000 ] - [ -0.0094932300000000, 0.0045658300000000, 0.0038494000000000 ] - [ 0.0098612700000000, 0.0046377400000000, -0.0035294300000000 ] - [ 0.0099049600000000, 0.0043238200000000, -0.0028773500000000 ] - [ 0.0095977500000000, 0.0045580700000000, -0.0038103600000000 ] - [ 0.0095068600000000, 0.0045989700000000, -0.0037716500000000 ] - [ 0.0095462500000000, 0.0045727900000000, -0.0038460600000000 ] - [ 0.0095138700000000, 0.0045302800000000, -0.0038106400000000 ] - [ 0.0040185500000000, -0.0003278400000000, -0.0114525500000000 ] - [ 0.0007186400000000, -0.0023783700000000, -0.0074781100000000 ] - [ 0.0006468200000000, -0.0032881600000000, -0.0077405300000000 ] - [ 0.0005747400000000, -0.0023571700000000, -0.0074851900000000 ] - [ 0.0005845700000000, -0.0024275200000000, -0.0074560300000000 ] - [ 0.0006065600000000, -0.0023978500000000, -0.0074971100000000 ] - [ 0.0002021800000000, -0.0028745900000000, 0.0086403900000000 ] - [ 0.0006758700000000, -0.0025086600000000, 0.0088238900000000 ] - [ -0.0005321400000000, -0.0025152800000000, 0.0075583700000000 ] - [ -0.0005279400000000, -0.0024385500000000, 0.0075580600000000 ] - [ -0.0002924100000000, -0.0026170700000000, 0.0076911700000000 ] - [ -0.0004367200000000, -0.0024761200000000, 0.0077021700000000 ] - [ -0.0010582800000000, 0.0023077200000000, 0.0069075000000000 ] - [ -0.0016370200000000, 0.0025510500000000, 0.0065556600000000 ] - [ -0.0006927200000000, 0.0023286700000000, 0.0074381100000000 ] - [ -0.0006057200000000, 0.0024094200000000, 0.0074538800000000 ] - [ -0.0006102300000000, 0.0023382300000000, 0.0075889600000000 ] - [ -0.0006094700000000, 0.0024498300000000, 0.0074950600000000 ] - [ 0.0000329000000000, 0.0019271200000000, -0.0081016700000000 ] - [ 0.0006881200000000, 0.0025773900000000, -0.0076427600000000 ] - [ 0.0000626900000000, 0.0033617200000000, -0.0086336100000000 ] - [ 0.0004498700000000, 0.0024501800000000, -0.0076708400000000 ] - [ 0.0005704900000000, 0.0024271600000000, -0.0076602700000000 ] - [ 0.0005728900000000, 0.0024712800000000, -0.0075850500000000 ] - [ 0.0005183000000000, -0.0001613400000000, 0.0166757900000000 ] - [ 0.0037553900000000, -0.0002641100000000, 0.0009584900000000 ] - [ 0.0031892400000000, -0.0010573800000000, 0.0004992400000000 ] - [ 0.0032287700000000, -0.0011036900000000, 0.0004280000000000 ] - [ 0.0026377800000000, -0.0002794700000000, -0.0015311300000000 ] - [ 0.0026643900000000, -0.0002422800000000, -0.0016038500000000 ] - [ -0.0031298700000000, -0.0010767000000000, -0.0004627700000000 ] - [ -0.0036669200000000, -0.0004422100000000, -0.0007562900000000 ] - [ -0.0025186300000000, -0.0002969500000000, 0.0015735000000000 ] - [ -0.0030651900000000, -0.0010077900000000, 0.0012769800000000 ] - [ -0.0036893900000000, -0.0001908500000000, -0.0009242100000000 ] - [ -0.0037115100000000, -0.0001903500000000, -0.0009359000000000 ] - [ -0.0027758300000000, 0.0001499600000000, 0.0015805500000000 ] - [ -0.0017851700000000, -0.0003403900000000, 0.0005753200000000 ] - [ -0.0032328600000000, 0.0010991000000000, -0.0004560900000000 ] - [ -0.0030879500000000, 0.0012839200000000, -0.0006252300000000 ] - [ -0.0037100000000000, 0.0001615200000000, -0.0009654800000000 ] - [ -0.0036962300000000, 0.0001357100000000, -0.0009608100000000 ] - [ 0.0037788700000000, 0.0001059500000000, 0.0006889800000000 ] - [ 0.0036837700000000, 0.0001226100000000, 0.0009648200000000 ] - [ 0.0026634600000000, 0.0002216900000000, -0.0016377000000000 ] - [ 0.0026630900000000, 0.0002197600000000, -0.0015978100000000 ] - [ 0.0032226200000000, 0.0011146600000000, 0.0003545300000000 ] - [ 0.0032187800000000, 0.0010907700000000, 0.0004466400000000 ]