# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bb067928-f721-40df-9f92-4a1d4efcdd5a/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 Ag2HgSI2 / Cmc2_1 (36) / materials id 556866](https://mdr.nims.go.jp/datasets/8e6c4333-888f-4bd2-a145-1c5ffbf6cd1c) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.920669845000000, -3.663656105000000, 0.000000000000000 ] # a - [ 6.920669845000000, 3.663656105000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.080322770000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.496635030000000, 0.183507170000000, 0.223471530000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.816492830000000, 0.503364970000000, 0.223471530000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.183507170000000, 0.496635030000000, 0.723471530000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.503364970000000, 0.816492830000000, 0.723471530000000 ] mass: 107.868200 - symbol: Hg # 5 coordinates: [ 0.963185780000000, 0.036814220000000, 0.604835870000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.036814220000000, 0.963185780000000, 0.104835870000000 ] mass: 200.590000 - symbol: S # 7 coordinates: [ 0.786320570000000, 0.213679430000000, 0.321925890000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.213679430000000, 0.786320570000000, 0.821925890000000 ] mass: 32.065000 - symbol: I # 9 coordinates: [ 0.552697400000000, 0.128714740000000, 0.826047600000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.871285260000000, 0.447302600000000, 0.826047600000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.447302600000000, 0.871285260000000, 0.326047600000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.128714740000000, 0.552697400000000, 0.326047600000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.072247341832270, -0.136475691404993, 0.000000000000000 ] # a* - [ 0.072247341832270, 0.136475691404993, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141236499024747 ] # c*unit_cell: lattice: - [ 13.841339690000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.327312210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.080322770000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.340071100000000, 0.843436070000000, 0.223471530000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.159928900000000, 0.343436070000000, 0.223471530000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.340071100000000, 0.156563930000000, 0.723471530000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.159928900000000, 0.656563930000000, 0.723471530000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.840071100000000, 0.343436070000000, 0.223471530000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.659928900000000, 0.843436070000000, 0.223471530000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 7 coordinates: [ 0.840071100000000, 0.656563930000000, 0.723471530000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 8 coordinates: [ 0.659928900000000, 0.156563930000000, 0.723471530000000 ] mass: 107.868200 reduced_to: 4 - symbol: Hg # 9 coordinates: [ 0.500000000000000, 0.536814220000000, 0.604835870000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.000000000000000, 0.963185780000000, 0.104835870000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.000000000000000, 0.036814220000000, 0.604835870000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 12 coordinates: [ 0.500000000000000, 0.463185780000000, 0.104835870000000 ] mass: 200.590000 reduced_to: 10 - symbol: S # 13 coordinates: [ 0.500000000000000, 0.713679430000000, 0.321925890000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.000000000000000, 0.786320570000000, 0.821925890000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.000000000000000, 0.213679430000000, 0.321925890000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.500000000000000, 0.286320570000000, 0.821925890000000 ] mass: 32.065000 reduced_to: 14 - symbol: I # 17 coordinates: [ 0.340706070000000, 0.788008670000000, 0.826047600000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.159293930000000, 0.288008670000000, 0.826047600000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.159293930000000, 0.711991330000000, 0.326047600000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.340706070000000, 0.211991330000000, 0.326047600000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.840706070000000, 0.288008670000000, 0.826047600000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 22 coordinates: [ 0.659293930000000, 0.788008670000000, 0.826047600000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 23 coordinates: [ 0.659293930000000, 0.211991330000000, 0.326047600000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 24 coordinates: [ 0.840706070000000, 0.711991330000000, 0.326047600000000 ] mass: 126.904470 reduced_to: 20supercell: lattice: - [ 13.841339690000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.654624419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.160645540000001 ] # c points: - symbol: Ag # 1 coordinates: [ 0.340071100000000, 0.421718035000000, 0.111735765000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.340071100000000, 0.921718035000000, 0.111735765000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.340071100000000, 0.421718035000000, 0.611735765000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.340071100000000, 0.921718035000000, 0.611735765000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.159928900000000, 0.171718035000000, 0.111735765000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.159928900000000, 0.671718035000000, 0.111735765000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 7 coordinates: [ 0.159928900000000, 0.171718035000000, 0.611735765000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 8 coordinates: [ 0.159928900000000, 0.671718035000000, 0.611735765000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 9 coordinates: [ 0.340071100000000, 0.078281965000000, 0.361735765000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.340071100000000, 0.578281965000000, 0.361735765000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 11 coordinates: [ 0.340071100000000, 0.078281965000000, 0.861735765000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 12 coordinates: [ 0.340071100000000, 0.578281965000000, 0.861735765000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 13 coordinates: [ 0.159928900000000, 0.328281965000000, 0.361735765000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.159928900000000, 0.828281965000000, 0.361735765000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.159928900000000, 0.328281965000000, 0.861735765000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 16 coordinates: [ 0.159928900000000, 0.828281965000000, 0.861735765000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 17 coordinates: [ 0.840071100000000, 0.171718035000000, 0.111735765000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 18 coordinates: [ 0.840071100000000, 0.671718035000000, 0.111735765000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 19 coordinates: [ 0.840071100000000, 0.171718035000000, 0.611735765000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 20 coordinates: [ 0.840071100000000, 0.671718035000000, 0.611735765000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 21 coordinates: [ 0.659928900000000, 0.421718035000000, 0.111735765000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 22 coordinates: [ 0.659928900000000, 0.921718035000000, 0.111735765000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 23 coordinates: [ 0.659928900000000, 0.421718035000000, 0.611735765000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 24 coordinates: [ 0.659928900000000, 0.921718035000000, 0.611735765000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 25 coordinates: [ 0.840071100000000, 0.328281965000000, 0.361735765000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 26 coordinates: [ 0.840071100000000, 0.828281965000000, 0.361735765000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 27 coordinates: [ 0.840071100000000, 0.328281965000000, 0.861735765000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 28 coordinates: [ 0.840071100000000, 0.828281965000000, 0.861735765000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 29 coordinates: [ 0.659928900000000, 0.078281965000000, 0.361735765000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 30 coordinates: [ 0.659928900000000, 0.578281965000000, 0.361735765000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 31 coordinates: [ 0.659928900000000, 0.078281965000000, 0.861735765000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 32 coordinates: [ 0.659928900000000, 0.578281965000000, 0.861735765000000 ] mass: 107.868200 reduced_to: 13 - symbol: Hg # 33 coordinates: [ 0.500000000000000, 0.268407110000000, 0.302417935000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 34 coordinates: [ 0.500000000000000, 0.768407110000000, 0.302417935000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 35 coordinates: [ 0.500000000000000, 0.268407110000000, 0.802417935000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 36 coordinates: [ 0.500000000000000, 0.768407110000000, 0.802417935000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 37 coordinates: [ 0.000000000000000, 0.481592890000000, 0.052417935000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 38 coordinates: [ 0.000000000000000, 0.981592890000000, 0.052417935000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 39 coordinates: [ 0.000000000000000, 0.481592890000000, 0.552417935000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 40 coordinates: [ 0.000000000000000, 0.981592890000000, 0.552417935000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 41 coordinates: [ 0.000000000000000, 0.018407110000000, 0.302417935000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 42 coordinates: [ 0.000000000000000, 0.518407110000000, 0.302417935000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 43 coordinates: [ 0.000000000000000, 0.018407110000000, 0.802417935000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 44 coordinates: [ 0.000000000000000, 0.518407110000000, 0.802417935000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 45 coordinates: [ 0.500000000000000, 0.231592890000000, 0.052417935000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 46 coordinates: [ 0.500000000000000, 0.731592890000000, 0.052417935000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 47 coordinates: [ 0.500000000000000, 0.231592890000000, 0.552417935000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 48 coordinates: [ 0.500000000000000, 0.731592890000000, 0.552417935000000 ] mass: 200.590000 reduced_to: 37 - symbol: S # 49 coordinates: [ 0.500000000000000, 0.356839715000000, 0.160962945000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.500000000000000, 0.856839715000000, 0.160962945000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.500000000000000, 0.356839715000000, 0.660962945000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.500000000000000, 0.856839715000000, 0.660962945000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.000000000000000, 0.393160285000000, 0.410962945000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.000000000000000, 0.893160285000000, 0.410962945000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.393160285000000, 0.910962945000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.000000000000000, 0.893160285000000, 0.910962945000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.000000000000000, 0.106839715000000, 0.160962945000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 58 coordinates: [ 0.000000000000000, 0.606839715000000, 0.160962945000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 59 coordinates: [ 0.000000000000000, 0.106839715000000, 0.660962945000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 60 coordinates: [ 0.000000000000000, 0.606839715000000, 0.660962945000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 61 coordinates: [ 0.500000000000000, 0.143160285000000, 0.410962945000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 62 coordinates: [ 0.500000000000000, 0.643160285000000, 0.410962945000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 63 coordinates: [ 0.500000000000000, 0.143160285000000, 0.910962945000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 64 coordinates: [ 0.500000000000000, 0.643160285000000, 0.910962945000000 ] mass: 32.065000 reduced_to: 53 - symbol: I # 65 coordinates: [ 0.340706070000000, 0.394004335000000, 0.413023800000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.340706070000000, 0.894004335000000, 0.413023800000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.340706070000000, 0.394004335000000, 0.913023800000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.340706070000000, 0.894004335000000, 0.913023800000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.159293930000000, 0.144004335000000, 0.413023800000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.159293930000000, 0.644004335000000, 0.413023800000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.159293930000000, 0.144004335000000, 0.913023800000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.159293930000000, 0.644004335000000, 0.913023800000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.159293930000000, 0.355995665000000, 0.163023800000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.159293930000000, 0.855995665000000, 0.163023800000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.159293930000000, 0.355995665000000, 0.663023800000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.159293930000000, 0.855995665000000, 0.663023800000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.340706070000000, 0.105995665000000, 0.163023800000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.340706070000000, 0.605995665000000, 0.163023800000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.340706070000000, 0.105995665000000, 0.663023800000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.340706070000000, 0.605995665000000, 0.663023800000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.840706070000000, 0.144004335000000, 0.413023800000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 82 coordinates: [ 0.840706070000000, 0.644004335000000, 0.413023800000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 83 coordinates: [ 0.840706070000000, 0.144004335000000, 0.913023800000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 84 coordinates: [ 0.840706070000000, 0.644004335000000, 0.913023800000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 85 coordinates: [ 0.659293930000000, 0.394004335000000, 0.413023800000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 86 coordinates: [ 0.659293930000000, 0.894004335000000, 0.413023800000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 87 coordinates: [ 0.659293930000000, 0.394004335000000, 0.913023800000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 88 coordinates: [ 0.659293930000000, 0.894004335000000, 0.913023800000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 89 coordinates: [ 0.659293930000000, 0.105995665000000, 0.163023800000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 90 coordinates: [ 0.659293930000000, 0.605995665000000, 0.163023800000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 91 coordinates: [ 0.659293930000000, 0.105995665000000, 0.663023800000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 92 coordinates: [ 0.659293930000000, 0.605995665000000, 0.663023800000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 93 coordinates: [ 0.840706070000000, 0.355995665000000, 0.163023800000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 94 coordinates: [ 0.840706070000000, 0.855995665000000, 0.163023800000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 95 coordinates: [ 0.840706070000000, 0.355995665000000, 0.663023800000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 96 coordinates: [ 0.840706070000000, 0.855995665000000, 0.663023800000000 ] mass: 126.904470 reduced_to: 77born_effective_charge:- # 1 (Ag) - [ 1.329721440000000, 0.040017570000000, 0.006720430000000 ] - [ 0.032987470000000, 1.250947470000000, 0.061298340000000 ] - [ -0.131666160000000, 0.172366710000000, 1.266045320000000 ]- # 2 (Ag) - [ 1.329721440000000, -0.040017570000000, -0.006720430000000 ] - [ -0.032987470000000, 1.250947470000000, 0.061298340000000 ] - [ 0.131666160000000, 0.172366710000000, 1.266045320000000 ]- # 3 (Ag) - [ 1.329721440000000, -0.040017570000000, 0.006720430000000 ] - [ -0.032987470000000, 1.250947470000000, -0.061298340000000 ] - [ -0.131666160000000, -0.172366710000000, 1.266045320000000 ]- # 4 (Ag) - [ 1.329721440000000, 0.040017570000000, -0.006720430000000 ] - [ 0.032987470000000, 1.250947470000000, -0.061298340000000 ] - [ 0.131666160000000, -0.172366710000000, 1.266045320000000 ]- # 5 (Hg) - [ 1.464861680000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.993434080000000, 0.151954060000000 ] - [ -0.000000000000000, -0.417176190000000, 2.561953540000000 ]- # 6 (Hg) - [ 1.464861680000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.993434080000000, -0.151954060000000 ] - [ 0.000000000000000, 0.417176190000000, 2.561953540000000 ]- # 7 (S) - [ -0.876712730000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.519068170000000, -0.371061570000000 ] - [ -0.000000000000000, -0.081380690000000, -2.035079070000000 ]- # 8 (S) - [ -0.876712730000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.519068170000000, 0.371061570000000 ] - [ 0.000000000000000, 0.081380690000000, -2.035079070000000 ]- # 9 (I) - [ -1.623795910000000, 0.259081470000000, 0.090703670000000 ] - [ 0.183965670000000, -1.488130430000000, -0.030586680000000 ] - [ 0.041617870000000, -0.178860750000000, -1.529482560000000 ]- # 10 (I) - [ -1.623795910000000, -0.259081470000000, -0.090703670000000 ] - [ -0.183965670000000, -1.488130430000000, -0.030586680000000 ] - [ -0.041617870000000, -0.178860750000000, -1.529482560000000 ]- # 11 (I) - [ -1.623795910000000, 0.259081470000000, -0.090703670000000 ] - [ 0.183965670000000, -1.488130430000000, 0.030586680000000 ] - [ -0.041617870000000, 0.178860750000000, -1.529482560000000 ]- # 12 (I) - [ -1.623795910000000, -0.259081470000000, 0.090703670000000 ] - [ -0.183965670000000, -1.488130430000000, 0.030586680000000 ] - [ 0.041617870000000, 0.178860750000000, -1.529482560000000 ]dielectric_constant: - [ 7.472389050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.084367390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.652408470000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0422227500000000, 0.0101724800000000, -0.0066668900000000 ] - [ -0.0025996700000000, 0.0080001800000000, -0.0062390500000000 ] - [ -0.0025837700000000, 0.0080094600000000, -0.0062673300000000 ] - [ -0.0025788600000000, 0.0079715400000000, -0.0062298300000000 ] - [ 0.0024194300000000, 0.0094390900000000, -0.0059317900000000 ] - [ 0.0024165700000000, 0.0078753700000000, -0.0063076400000000 ] - [ 0.0025237000000000, 0.0079773800000000, -0.0063258400000000 ] - [ 0.0025236400000000, 0.0079809200000000, -0.0062487000000000 ] - [ -0.0026719800000000, -0.0080026900000000, -0.0062108100000000 ] - [ -0.0026435700000000, -0.0080376000000000, -0.0061282800000000 ] - [ -0.0026719800000000, -0.0079814500000000, -0.0062425700000000 ] - [ -0.0026433600000000, -0.0079231000000000, -0.0062542900000000 ] - [ 0.0023930800000000, -0.0079132600000000, -0.0077284900000000 ] - [ 0.0025264900000000, -0.0080021200000000, -0.0062196300000000 ] - [ 0.0023904400000000, -0.0080675100000000, -0.0060088100000000 ] - [ 0.0025268700000000, -0.0080290600000000, -0.0062415100000000 ] - [ -0.0023507300000000, 0.0080092800000000, -0.0062028100000000 ] - [ -0.0023499600000000, 0.0079961100000000, -0.0062345900000000 ] - [ -0.0025104000000000, 0.0080007500000000, -0.0062435800000000 ] - [ -0.0025103300000000, 0.0079863900000000, -0.0062443400000000 ] - [ 0.0039500300000000, 0.0086393000000000, -0.0067343800000000 ] - [ 0.0025869600000000, 0.0078826000000000, -0.0062524200000000 ] - [ 0.0025974500000000, 0.0079825200000000, -0.0061376100000000 ] - [ 0.0025760900000000, 0.0079639200000000, -0.0062374200000000 ] - [ -0.0023488300000000, -0.0079575300000000, -0.0062314800000000 ] - [ -0.0025236200000000, -0.0079997200000000, -0.0062274600000000 ] - [ -0.0023490100000000, -0.0080141100000000, -0.0062342400000000 ] - [ -0.0025239400000000, -0.0080067200000000, -0.0062324900000000 ] - [ 0.0026148200000000, -0.0080426800000000, -0.0061622800000000 ] - [ 0.0026042900000000, -0.0079125400000000, -0.0061557800000000 ] - [ 0.0026150800000000, -0.0079982000000000, -0.0062644400000000 ] - [ 0.0026042400000000, -0.0078791900000000, -0.0062664400000000 ] - [ -0.0007025500000000, -0.0067733200000000, -0.0063018800000000 ] - [ 0.0000078700000000, -0.0058853100000000, -0.0087843000000000 ] - [ -0.0000256200000000, -0.0057357400000000, -0.0090564000000000 ] - [ -0.0000233000000000, -0.0058648200000000, -0.0088667000000000 ] - [ 0.0010398000000000, 0.0051253000000000, -0.0081299200000000 ] - [ -0.0000507300000000, 0.0061202800000000, -0.0087463800000000 ] - [ -0.0001310900000000, 0.0058848200000000, -0.0090761700000000 ] - [ 0.0000352000000000, 0.0059577000000000, -0.0088903300000000 ] - [ -0.0000210400000000, -0.0058628800000000, -0.0089915900000000 ] - [ 0.0002853100000000, -0.0063291100000000, -0.0091642800000000 ] - [ 0.0000760100000000, -0.0059024700000000, -0.0088166700000000 ] - [ -0.0000312300000000, -0.0061170200000000, -0.0088132900000000 ] - [ 0.0005339900000000, 0.0029914100000000, -0.0100581200000000 ] - [ 0.0000244500000000, 0.0060552300000000, -0.0089137800000000 ] - [ -0.0000105400000000, 0.0059733400000000, -0.0087456300000000 ] - [ -0.0000066800000000, 0.0059337700000000, -0.0088379300000000 ] - [ 0.0218011800000000, -0.0186906200000000, 0.0164191600000000 ] - [ 0.0000637500000000, -0.0108667600000000, 0.0101908100000000 ] - [ 0.0000664600000000, -0.0108564700000000, 0.0102638200000000 ] - [ 0.0000086900000000, -0.0107898500000000, 0.0102372900000000 ] - [ -0.0000470300000000, 0.0109655600000000, 0.0105749900000000 ] - [ -0.0000052900000000, 0.0107421300000000, 0.0102852600000000 ] - [ -0.0002538600000000, 0.0109840500000000, 0.0099790400000000 ] - [ 0.0000062500000000, 0.0107631000000000, 0.0102136400000000 ] - [ -0.0000427900000000, -0.0110878700000000, 0.0101810400000000 ] - [ -0.0003415300000000, -0.0105473100000000, 0.0102505400000000 ] - [ -0.0000256200000000, -0.0107923300000000, 0.0102322500000000 ] - [ 0.0000230800000000, -0.0107004000000000, 0.0102648700000000 ] - [ 0.0001099900000000, 0.0104802800000000, 0.0101454500000000 ] - [ 0.0000253300000000, 0.0107631400000000, 0.0102116600000000 ] - [ -0.0000469800000000, 0.0109207800000000, 0.0104326500000000 ] - [ 0.0000376400000000, 0.0107646400000000, 0.0103221200000000 ] - [ -0.0046713500000000, 0.0095308400000000, 0.0055823300000000 ] - [ -0.0049316900000000, 0.0095702400000000, 0.0055322600000000 ] - [ -0.0060646400000000, 0.0099685300000000, 0.0051547100000000 ] - [ -0.0049265700000000, 0.0095661600000000, 0.0055385400000000 ] - [ 0.0050412400000000, 0.0094155800000000, 0.0057456900000000 ] - [ 0.0051032300000000, 0.0096010800000000, 0.0055198000000000 ] - [ 0.0050453200000000, 0.0094171400000000, 0.0053725100000000 ] - [ 0.0051033100000000, 0.0095850800000000, 0.0055142400000000 ] - [ 0.0243551800000000, -0.0014146400000000, -0.0003911100000000 ] - [ 0.0051565100000000, -0.0096945900000000, 0.0055452300000000 ] - [ 0.0051720400000000, -0.0095487400000000, 0.0057241100000000 ] - [ 0.0050184900000000, -0.0095485600000000, 0.0055402200000000 ] - [ -0.0046484900000000, -0.0094931300000000, 0.0055003500000000 ] - [ -0.0064739000000000, -0.0095382100000000, 0.0054224200000000 ] - [ -0.0048827800000000, -0.0095383700000000, 0.0055556000000000 ] - [ -0.0049523800000000, -0.0095732800000000, 0.0055490100000000 ] - [ -0.0050636800000000, 0.0095692900000000, 0.0055595700000000 ] - [ -0.0051072600000000, 0.0096096500000000, 0.0055717600000000 ] - [ -0.0050754500000000, 0.0095773400000000, 0.0055313200000000 ] - [ -0.0050824400000000, 0.0095915000000000, 0.0055369900000000 ] - [ 0.0047951800000000, 0.0094671700000000, 0.0052962800000000 ] - [ 0.0049535300000000, 0.0095893500000000, 0.0055285800000000 ] - [ 0.0046591800000000, 0.0094840100000000, 0.0058012200000000 ] - [ 0.0049479200000000, 0.0095977300000000, 0.0055468800000000 ] - [ 0.0048106300000000, -0.0092951300000000, 0.0056671300000000 ] - [ 0.0046781400000000, -0.0097523200000000, 0.0055400700000000 ] - [ 0.0049070500000000, -0.0095455600000000, 0.0055846300000000 ] - [ 0.0049485700000000, -0.0096019300000000, 0.0055554000000000 ] - [ -0.0056439000000000, -0.0095904600000000, 0.0055230500000000 ] - [ -0.0051562200000000, -0.0095823100000000, 0.0055491600000000 ] - [ -0.0051569400000000, -0.0096010600000000, 0.0055568800000000 ] - [ -0.0050233900000000, -0.0095654500000000, 0.0055471500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0369631400000000, 0.0068296800000000, -0.0064407800000000 ] - [ -0.0025061100000000, 0.0079798000000000, -0.0062205700000000 ] - [ -0.0025209300000000, 0.0079680100000000, -0.0061950100000000 ] - [ -0.0025259200000000, 0.0080066200000000, -0.0062301200000000 ] - [ 0.0026872600000000, 0.0065392000000000, -0.0065443900000000 ] - [ 0.0026832300000000, 0.0081054600000000, -0.0061703800000000 ] - [ 0.0025821300000000, 0.0079999500000000, -0.0061499700000000 ] - [ 0.0025818000000000, 0.0079969200000000, -0.0062262400000000 ] - [ -0.0024332700000000, -0.0079751300000000, -0.0062494600000000 ] - [ -0.0024618800000000, -0.0079451300000000, -0.0063266400000000 ] - [ -0.0024325900000000, -0.0079966600000000, -0.0062173900000000 ] - [ -0.0024618200000000, -0.0080545800000000, -0.0062073400000000 ] - [ 0.0027131900000000, -0.0080653400000000, -0.0047462100000000 ] - [ 0.0025778100000000, -0.0079761800000000, -0.0062553800000000 ] - [ 0.0027113800000000, -0.0079149100000000, -0.0064697100000000 ] - [ 0.0025795300000000, -0.0079496900000000, -0.0062339200000000 ] - [ -0.0027561000000000, 0.0079682700000000, -0.0062563300000000 ] - [ -0.0027546800000000, 0.0079821700000000, -0.0062260700000000 ] - [ -0.0025956000000000, 0.0079769800000000, -0.0062168200000000 ] - [ -0.0025951300000000, 0.0079917400000000, -0.0062156400000000 ] - [ 0.0011548100000000, 0.0073305600000000, -0.0057359400000000 ] - [ 0.0025201600000000, 0.0080970400000000, -0.0062230300000000 ] - [ 0.0025077500000000, 0.0079955400000000, -0.0063388200000000 ] - [ 0.0025283200000000, 0.0080140000000000, -0.0062381200000000 ] - [ -0.0027563400000000, -0.0080213400000000, -0.0062288200000000 ] - [ -0.0025815100000000, -0.0079791900000000, -0.0062325000000000 ] - [ -0.0027575300000000, -0.0079663800000000, -0.0062259100000000 ] - [ -0.0025820800000000, -0.0079728000000000, -0.0062278500000000 ] - [ 0.0024897400000000, -0.0079359300000000, -0.0063145300000000 ] - [ 0.0025016800000000, -0.0080678000000000, -0.0063192700000000 ] - [ 0.0024900100000000, -0.0079800700000000, -0.0062112600000000 ] - [ 0.0025025300000000, -0.0081002300000000, -0.0062089900000000 ] - [ 0.0007068500000000, -0.0050893100000000, -0.0113907100000000 ] - [ -0.0000041400000000, -0.0059725900000000, -0.0089029200000000 ] - [ 0.0000332700000000, -0.0061306300000000, -0.0086362600000000 ] - [ 0.0000249100000000, -0.0059939100000000, -0.0088235800000000 ] - [ -0.0010385600000000, 0.0067288400000000, -0.0095531700000000 ] - [ 0.0000504200000000, 0.0057420400000000, -0.0089422300000000 ] - [ 0.0001311200000000, 0.0059760600000000, -0.0086141100000000 ] - [ -0.0000342600000000, 0.0059039600000000, -0.0087993200000000 ] - [ 0.0000213900000000, -0.0059966900000000, -0.0086979600000000 ] - [ -0.0002832600000000, -0.0055345900000000, -0.0085267200000000 ] - [ -0.0000757000000000, -0.0059575000000000, -0.0088727600000000 ] - [ 0.0000313800000000, -0.0057446400000000, -0.0088773600000000 ] - [ -0.0005136100000000, 0.0088505900000000, -0.0076228300000000 ] - [ -0.0000187900000000, 0.0058098700000000, -0.0087759200000000 ] - [ 0.0000115600000000, 0.0058860000000000, -0.0089458500000000 ] - [ 0.0000069500000000, 0.0059284800000000, -0.0088505200000000 ] - [ -0.0207828100000000, -0.0033715000000000, 0.0043999600000000 ] - [ -0.0000636400000000, -0.0106922100000000, 0.0102680400000000 ] - [ -0.0000659300000000, -0.0106978200000000, 0.0101994300000000 ] - [ -0.0000072500000000, -0.0107656700000000, 0.0102214600000000 ] - [ 0.0000480200000000, 0.0105908800000000, 0.0098853300000000 ] - [ 0.0000072300000000, 0.0108134100000000, 0.0101745900000000 ] - [ 0.0002552000000000, 0.0105728200000000, 0.0104787800000000 ] - [ -0.0000049300000000, 0.0107924600000000, 0.0102456300000000 ] - [ 0.0000438000000000, -0.0104675900000000, 0.0102785900000000 ] - [ 0.0003427400000000, -0.0110057500000000, 0.0102091400000000 ] - [ 0.0000277800000000, -0.0107632200000000, 0.0102272500000000 ] - [ -0.0000207700000000, -0.0108539800000000, 0.0101955200000000 ] - [ -0.0001085600000000, 0.0110716500000000, 0.0103187600000000 ] - [ -0.0000244000000000, 0.0107920400000000, 0.0102450300000000 ] - [ 0.0000453000000000, 0.0106363800000000, 0.0100169200000000 ] - [ -0.0000373700000000, 0.0107921400000000, 0.0101381600000000 ] - [ -0.0053042700000000, 0.0096036300000000, 0.0055065600000000 ] - [ -0.0050424900000000, 0.0095588100000000, 0.0055482100000000 ] - [ -0.0039145200000000, 0.0091973600000000, 0.0059782800000000 ] - [ -0.0050479700000000, 0.0095624600000000, 0.0055417300000000 ] - [ 0.0049356000000000, 0.0097146700000000, 0.0053365400000000 ] - [ 0.0048753200000000, 0.0095288600000000, 0.0055608500000000 ] - [ 0.0049323900000000, 0.0097152700000000, 0.0057090000000000 ] - [ 0.0048741100000000, 0.0095457600000000, 0.0055681900000000 ] - [ -0.0153402100000000, -0.0181473100000000, 0.0117966000000000 ] - [ 0.0048203200000000, -0.0094382200000000, 0.0055362000000000 ] - [ 0.0048056700000000, -0.0095803800000000, 0.0053592400000000 ] - [ 0.0049584900000000, -0.0095808300000000, 0.0055405200000000 ] - [ -0.0053272000000000, -0.0096411200000000, 0.0055804600000000 ] - [ -0.0034979100000000, -0.0096744900000000, 0.0056146100000000 ] - [ -0.0050923200000000, -0.0095906300000000, 0.0055230500000000 ] - [ -0.0050224900000000, -0.0095558400000000, 0.0055305400000000 ] - [ -0.0049101600000000, 0.0095604000000000, 0.0055216300000000 ] - [ -0.0048674200000000, 0.0095203100000000, 0.0055092100000000 ] - [ -0.0048987600000000, 0.0095520900000000, 0.0055486200000000 ] - [ -0.0048920500000000, 0.0095382900000000, 0.0055427700000000 ] - [ 0.0051809400000000, 0.0096644100000000, 0.0057871800000000 ] - [ 0.0050222400000000, 0.0095394300000000, 0.0055540300000000 ] - [ 0.0053168000000000, 0.0096463800000000, 0.0052812100000000 ] - [ 0.0050286100000000, 0.0095311000000000, 0.0055355100000000 ] - [ 0.0051695400000000, -0.0098389300000000, 0.0054172800000000 ] - [ 0.0052978500000000, -0.0093760400000000, 0.0055412100000000 ] - [ 0.0050702400000000, -0.0095840600000000, 0.0054970300000000 ] - [ 0.0050278200000000, -0.0095263400000000, 0.0055258800000000 ] - [ -0.0043284000000000, -0.0095376300000000, 0.0055556000000000 ] - [ -0.0048183200000000, -0.0095473200000000, 0.0055293400000000 ] - [ -0.0048171200000000, -0.0095273600000000, 0.0055231300000000 ] - [ -0.0049511700000000, -0.0095633500000000, 0.0055328600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009212100000000, -0.0169603100000000, -0.0103971100000000 ] - [ -0.0025444100000000, 0.0083879900000000, -0.0062709800000000 ] - [ -0.0025340600000000, 0.0078958500000000, -0.0062143200000000 ] - [ -0.0025721000000000, 0.0080596600000000, -0.0061731900000000 ] - [ 0.0026682300000000, 0.0087399600000000, -0.0061248000000000 ] - [ 0.0011046900000000, 0.0087410700000000, -0.0068557900000000 ] - [ 0.0025623200000000, 0.0079834000000000, -0.0062692800000000 ] - [ 0.0025653600000000, 0.0079835600000000, -0.0060862300000000 ] - [ -0.0025627300000000, -0.0078309700000000, -0.0063550500000000 ] - [ -0.0026202200000000, -0.0082561000000000, -0.0045428500000000 ] - [ -0.0025411200000000, -0.0078305900000000, -0.0061779000000000 ] - [ -0.0025085300000000, -0.0082552200000000, -0.0064043300000000 ] - [ 0.0024781900000000, -0.0079225400000000, -0.0069908400000000 ] - [ 0.0025143700000000, -0.0078840900000000, -0.0061241500000000 ] - [ 0.0026301700000000, -0.0079232900000000, -0.0060333100000000 ] - [ 0.0025415300000000, -0.0078842900000000, -0.0062625700000000 ] - [ -0.0025479200000000, 0.0080497400000000, -0.0061821300000000 ] - [ -0.0025347300000000, 0.0080496300000000, -0.0063025600000000 ] - [ -0.0025574300000000, 0.0080006500000000, -0.0062358500000000 ] - [ -0.0025429500000000, 0.0080006900000000, -0.0062367100000000 ] - [ 0.0018995200000000, 0.0070371600000000, -0.0056802800000000 ] - [ 0.0026612600000000, 0.0081802600000000, -0.0062867700000000 ] - [ 0.0025606100000000, 0.0079035500000000, -0.0063061600000000 ] - [ 0.0025791200000000, 0.0080543500000000, -0.0061953800000000 ] - [ -0.0025307800000000, -0.0079420000000000, -0.0063141700000000 ] - [ -0.0025376400000000, -0.0080086600000000, -0.0062472400000000 ] - [ -0.0025864500000000, -0.0079419800000000, -0.0061764200000000 ] - [ -0.0025446800000000, -0.0080087200000000, -0.0062314400000000 ] - [ 0.0025453800000000, -0.0078847400000000, -0.0062864500000000 ] - [ 0.0026646100000000, -0.0081658900000000, -0.0062578800000000 ] - [ 0.0025008300000000, -0.0078848100000000, -0.0062054600000000 ] - [ 0.0026316700000000, -0.0081658700000000, -0.0062290500000000 ] - [ -0.0000121500000000, -0.0053561000000000, -0.0101418900000000 ] - [ 0.0005470800000000, -0.0054436800000000, -0.0083506400000000 ] - [ 0.0000627700000000, -0.0060023800000000, -0.0087230400000000 ] - [ -0.0000671300000000, -0.0056973000000000, -0.0088607400000000 ] - [ 0.0004167400000000, 0.0049307000000000, -0.0083088200000000 ] - [ -0.0001904700000000, 0.0062302000000000, -0.0089284700000000 ] - [ -0.0000896200000000, 0.0057387800000000, -0.0088928300000000 ] - [ 0.0000121600000000, 0.0060410500000000, -0.0088261100000000 ] - [ -0.0000684800000000, -0.0057547300000000, -0.0088809400000000 ] - [ 0.0000374100000000, -0.0064134900000000, -0.0089844800000000 ] - [ 0.0000716700000000, -0.0057462900000000, -0.0087774000000000 ] - [ -0.0001181300000000, -0.0062697300000000, -0.0088693400000000 ] - [ -0.0005889400000000, 0.0077599200000000, -0.0079532600000000 ] - [ 0.0013087400000000, 0.0067645600000000, -0.0097774400000000 ] - [ 0.0000295500000000, 0.0059042600000000, -0.0088340200000000 ] - [ -0.0001509600000000, 0.0059991900000000, -0.0085628600000000 ] - [ -0.0074125600000000, -0.0091868500000000, 0.0067715600000000 ] - [ -0.0003648300000000, -0.0113011900000000, 0.0102772000000000 ] - [ -0.0000374000000000, -0.0107424900000000, 0.0102048000000000 ] - [ 0.0000340300000000, -0.0108769600000000, 0.0101587800000000 ] - [ 0.0000063300000000, 0.0109877000000000, 0.0103519600000000 ] - [ 0.0000066000000000, 0.0106749700000000, 0.0102586600000000 ] - [ -0.0000539500000000, 0.0109851000000000, 0.0099981900000000 ] - [ 0.0000093900000000, 0.0106548100000000, 0.0102881300000000 ] - [ 0.0000695000000000, -0.0109568300000000, 0.0101919400000000 ] - [ 0.0000738300000000, -0.0104924300000000, 0.0103552100000000 ] - [ -0.0000223600000000, -0.0108527200000000, 0.0101766300000000 ] - [ 0.0000607800000000, -0.0106312600000000, 0.0102568000000000 ] - [ -0.0000341600000000, 0.0109357200000000, 0.0102167100000000 ] - [ -0.0000694700000000, 0.0106218300000000, 0.0098273100000000 ] - [ 0.0000504800000000, 0.0105917900000000, 0.0099512800000000 ] - [ -0.0001354600000000, 0.0105578600000000, 0.0105929000000000 ] - [ -0.0049730800000000, 0.0098574300000000, 0.0056992200000000 ] - [ -0.0049516500000000, 0.0094051100000000, 0.0055146800000000 ] - [ -0.0045631300000000, 0.0093649100000000, 0.0095826200000000 ] - [ -0.0049643600000000, 0.0094027000000000, 0.0055587400000000 ] - [ 0.0049854300000000, 0.0095131400000000, 0.0056239600000000 ] - [ 0.0052881300000000, 0.0095431800000000, 0.0052303300000000 ] - [ 0.0049192400000000, 0.0093812700000000, 0.0053719200000000 ] - [ 0.0052392900000000, 0.0096062400000000, 0.0058637600000000 ] - [ 0.0106955900000000, -0.0081724500000000, 0.0035511500000000 ] - [ 0.0052637000000000, -0.0101275900000000, 0.0055727600000000 ] - [ 0.0050013700000000, -0.0095512400000000, 0.0055856100000000 ] - [ 0.0050132900000000, -0.0096086700000000, 0.0055361900000000 ] - [ -0.0050187400000000, -0.0099140000000000, 0.0055618200000000 ] - [ -0.0049788600000000, 0.0101339600000000, 0.0109242600000000 ] - [ -0.0049967900000000, -0.0096397500000000, 0.0054816800000000 ] - [ -0.0049703200000000, -0.0093785400000000, 0.0054107400000000 ] - [ -0.0049791800000000, 0.0095043400000000, 0.0055539100000000 ] - [ -0.0050264500000000, 0.0096001200000000, 0.0055516900000000 ] - [ -0.0049777900000000, 0.0095137100000000, 0.0055155200000000 ] - [ -0.0050041700000000, 0.0096036100000000, 0.0055556900000000 ] - [ 0.0049829400000000, 0.0096803400000000, 0.0056987600000000 ] - [ 0.0048701200000000, 0.0094081100000000, 0.0054863400000000 ] - [ 0.0051191000000000, 0.0097080300000000, 0.0053245200000000 ] - [ 0.0049365600000000, 0.0094356800000000, 0.0055681800000000 ] - [ 0.0049987800000000, -0.0097804800000000, 0.0055201200000000 ] - [ 0.0047879100000000, -0.0093038400000000, 0.0055398500000000 ] - [ 0.0050232300000000, -0.0096249100000000, 0.0054977100000000 ] - [ 0.0048710200000000, -0.0094314200000000, 0.0055443000000000 ] - [ -0.0048972700000000, -0.0093863100000000, 0.0054211400000000 ] - [ -0.0050059100000000, -0.0095905500000000, 0.0055641200000000 ] - [ -0.0049842700000000, -0.0095507200000000, 0.0054985900000000 ] - [ -0.0050056000000000, -0.0095728800000000, 0.0055409900000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0042430500000000, 0.0317929000000000, -0.0025281500000000 ] - [ -0.0025656600000000, 0.0075857200000000, -0.0061863100000000 ] - [ -0.0025761700000000, 0.0080796800000000, -0.0062452600000000 ] - [ -0.0025375600000000, 0.0079170600000000, -0.0062850900000000 ] - [ 0.0024383400000000, 0.0072366000000000, -0.0063499600000000 ] - [ 0.0040054500000000, 0.0072375600000000, -0.0056168900000000 ] - [ 0.0025465700000000, 0.0079936500000000, -0.0062040200000000 ] - [ 0.0025431700000000, 0.0079934800000000, -0.0063879800000000 ] - [ -0.0025480100000000, -0.0081481800000000, -0.0061025600000000 ] - [ -0.0024891600000000, -0.0077210000000000, -0.0079177100000000 ] - [ -0.0025689500000000, -0.0081476000000000, -0.0062795000000000 ] - [ -0.0026017200000000, -0.0077200000000000, -0.0060485900000000 ] - [ 0.0026316200000000, -0.0080538500000000, -0.0054812900000000 ] - [ 0.0025944300000000, -0.0080937600000000, -0.0063499300000000 ] - [ 0.0024789200000000, -0.0080546600000000, -0.0064404900000000 ] - [ 0.0025679500000000, -0.0080942600000000, -0.0062103900000000 ] - [ -0.0025625600000000, 0.0079273500000000, -0.0062766600000000 ] - [ -0.0025758200000000, 0.0079273100000000, -0.0061552000000000 ] - [ -0.0025531200000000, 0.0079761000000000, -0.0062222300000000 ] - [ -0.0025677000000000, 0.0079761900000000, -0.0062214600000000 ] - [ 0.0032088800000000, 0.0089422200000000, -0.0067967400000000 ] - [ 0.0024469600000000, 0.0077957100000000, -0.0061861100000000 ] - [ 0.0025482100000000, 0.0080738400000000, -0.0061671500000000 ] - [ 0.0025287900000000, 0.0079222300000000, -0.0062782400000000 ] - [ -0.0025796800000000, -0.0080361500000000, -0.0061431200000000 ] - [ -0.0025726000000000, -0.0079690400000000, -0.0062103700000000 ] - [ -0.0025240300000000, -0.0080361800000000, -0.0062818900000000 ] - [ -0.0025662800000000, -0.0079690200000000, -0.0062267800000000 ] - [ 0.0025631900000000, -0.0080934400000000, -0.0061866700000000 ] - [ 0.0024432800000000, -0.0078112600000000, -0.0062153400000000 ] - [ 0.0026080000000000, -0.0080935200000000, -0.0062682200000000 ] - [ 0.0024765500000000, -0.0078111400000000, -0.0062444900000000 ] - [ 0.0000189500000000, -0.0065042200000000, -0.0075430000000000 ] - [ -0.0005500000000000, -0.0064195200000000, -0.0093407800000000 ] - [ -0.0000628600000000, -0.0058598300000000, -0.0089649700000000 ] - [ 0.0000675000000000, -0.0061640200000000, -0.0088268800000000 ] - [ -0.0004182600000000, 0.0069342800000000, -0.0093814200000000 ] - [ 0.0001909700000000, 0.0056298100000000, -0.0087587700000000 ] - [ 0.0000903300000000, 0.0061237400000000, -0.0087951000000000 ] - [ -0.0000121800000000, 0.0058203000000000, -0.0088621500000000 ] - [ 0.0000689200000000, -0.0061069700000000, -0.0088070600000000 ] - [ -0.0000373800000000, -0.0054453900000000, -0.0087026300000000 ] - [ -0.0000720400000000, -0.0061150300000000, -0.0089109300000000 ] - [ 0.0001183200000000, -0.0055898800000000, -0.0088187300000000 ] - [ 0.0005959000000000, 0.0040892300000000, -0.0097456400000000 ] - [ -0.0013182500000000, 0.0050918500000000, -0.0079049200000000 ] - [ -0.0000296700000000, 0.0059580000000000, -0.0088536300000000 ] - [ 0.0001525000000000, 0.0058626200000000, -0.0091261100000000 ] - [ 0.0075351300000000, -0.0123501000000000, 0.0137446800000000 ] - [ 0.0003685600000000, -0.0102464900000000, 0.0101804100000000 ] - [ 0.0000375200000000, -0.0108096300000000, 0.0102543400000000 ] - [ -0.0000335700000000, -0.0106737400000000, 0.0102997900000000 ] - [ -0.0000061000000000, 0.0105632300000000, 0.0101059100000000 ] - [ -0.0000057000000000, 0.0108780800000000, 0.0101992100000000 ] - [ 0.0000538300000000, 0.0105653600000000, 0.0104598600000000 ] - [ -0.0000092700000000, 0.0108974100000000, 0.0101696700000000 ] - [ -0.0000682000000000, -0.0105949600000000, 0.0102655500000000 ] - [ -0.0000729300000000, -0.0110603500000000, 0.0101011200000000 ] - [ 0.0000236300000000, -0.0106988900000000, 0.0102814600000000 ] - [ -0.0000596500000000, -0.0109210200000000, 0.0102007200000000 ] - [ 0.0000344300000000, 0.0106181300000000, 0.0102384100000000 ] - [ 0.0000705400000000, 0.0109303300000000, 0.0106307700000000 ] - [ -0.0000483000000000, 0.0109611400000000, 0.0105033600000000 ] - [ 0.0001377400000000, 0.0109970300000000, 0.0098635200000000 ] - [ -0.0050064400000000, 0.0092698200000000, 0.0053886300000000 ] - [ -0.0050270300000000, 0.0097254200000000, 0.0055666900000000 ] - [ -0.0054207100000000, 0.0097728200000000, 0.0015371200000000 ] - [ -0.0050146700000000, 0.0097270000000000, 0.0055216400000000 ] - [ 0.0049935800000000, 0.0096169800000000, 0.0054586700000000 ] - [ 0.0046898300000000, 0.0095865900000000, 0.0058531500000000 ] - [ 0.0050594200000000, 0.0097488200000000, 0.0057113900000000 ] - [ 0.0047372100000000, 0.0095255000000000, 0.0052184800000000 ] - [ -0.0007846900000000, -0.0109430900000000, 0.0075425200000000 ] - [ 0.0047130100000000, -0.0089989200000000, 0.0055096700000000 ] - [ 0.0049776200000000, -0.0095771100000000, 0.0054960400000000 ] - [ 0.0049656000000000, -0.0095200700000000, 0.0055455000000000 ] - [ -0.0049596000000000, -0.0092212400000000, 0.0055207200000000 ] - [ -0.0049871700000000, -0.0281508300000000, 0.0004939900000000 ] - [ -0.0049813800000000, -0.0094881900000000, 0.0055984500000000 ] - [ -0.0050086100000000, -0.0097518300000000, 0.0056714900000000 ] - [ -0.0049992200000000, 0.0096258500000000, 0.0055270600000000 ] - [ -0.0049518300000000, 0.0095292900000000, 0.0055297900000000 ] - [ -0.0050003400000000, 0.0096161400000000, 0.0055660600000000 ] - [ -0.0049738100000000, 0.0095258400000000, 0.0055254000000000 ] - [ 0.0049961800000000, 0.0094490200000000, 0.0053843400000000 ] - [ 0.0051092000000000, 0.0097222400000000, 0.0055971300000000 ] - [ 0.0048598700000000, 0.0094208600000000, 0.0057586700000000 ] - [ 0.0050433000000000, 0.0096947300000000, 0.0055150200000000 ] - [ 0.0049772600000000, -0.0093493700000000, 0.0055602100000000 ] - [ 0.0051922100000000, -0.0098266400000000, 0.0055422900000000 ] - [ 0.0049559600000000, -0.0095040100000000, 0.0055843200000000 ] - [ 0.0051084700000000, -0.0096978200000000, 0.0055382100000000 ] - [ -0.0050817200000000, -0.0097415100000000, 0.0056593400000000 ] - [ -0.0049732600000000, -0.0095384200000000, 0.0055150200000000 ] - [ -0.0049939300000000, -0.0095775200000000, 0.0055819000000000 ] - [ -0.0049730000000000, -0.0095553800000000, 0.0055398100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0026593400000000, 0.0041239900000000, -0.0244006600000000 ] - [ -0.0025649000000000, 0.0079483900000000, -0.0063493500000000 ] - [ -0.0025912300000000, 0.0080044600000000, -0.0057624600000000 ] - [ -0.0025550900000000, 0.0080454100000000, -0.0061603400000000 ] - [ 0.0026242800000000, 0.0073699800000000, -0.0065141900000000 ] - [ 0.0022484700000000, 0.0081013500000000, -0.0065143600000000 ] - [ 0.0025660000000000, 0.0081402300000000, -0.0061134600000000 ] - [ 0.0026426200000000, 0.0079564600000000, -0.0061133600000000 ] - [ -0.0025680800000000, -0.0080405200000000, -0.0062149800000000 ] - [ -0.0025790600000000, -0.0078120900000000, -0.0058509300000000 ] - [ -0.0025357400000000, -0.0078628700000000, -0.0062144400000000 ] - [ -0.0024566500000000, -0.0096769400000000, -0.0058489600000000 ] - [ 0.0023205700000000, -0.0081949800000000, -0.0057008800000000 ] - [ 0.0025584300000000, -0.0079633300000000, -0.0062167700000000 ] - [ 0.0040452400000000, -0.0072351800000000, -0.0057016200000000 ] - [ 0.0025370400000000, -0.0081024300000000, -0.0062166400000000 ] - [ -0.0025596600000000, 0.0079155500000000, -0.0063250100000000 ] - [ -0.0025287200000000, 0.0080363700000000, -0.0063249600000000 ] - [ -0.0025696300000000, 0.0079815000000000, -0.0061714200000000 ] - [ -0.0025687300000000, 0.0079822500000000, -0.0061713300000000 ] - [ 0.0030520700000000, 0.0085473300000000, -0.0068401100000000 ] - [ 0.0025695700000000, 0.0079388500000000, -0.0063630300000000 ] - [ 0.0024538000000000, 0.0079196800000000, -0.0060696200000000 ] - [ 0.0025540300000000, 0.0080307300000000, -0.0061821400000000 ] - [ -0.0025594500000000, -0.0080420800000000, -0.0061752000000000 ] - [ -0.0025577800000000, -0.0079870700000000, -0.0062231300000000 ] - [ -0.0025566700000000, -0.0079038800000000, -0.0061754900000000 ] - [ -0.0025529200000000, -0.0079709200000000, -0.0062232700000000 ] - [ 0.0025811200000000, -0.0080206300000000, -0.0062164600000000 ] - [ 0.0025833400000000, -0.0079975300000000, -0.0062026000000000 ] - [ 0.0024785500000000, -0.0079394300000000, -0.0062162200000000 ] - [ 0.0024727700000000, -0.0079682000000000, -0.0062026400000000 ] - [ 0.0003680400000000, -0.0066719400000000, -0.0079674600000000 ] - [ 0.0000872400000000, -0.0058102300000000, -0.0087260200000000 ] - [ -0.0016483100000000, -0.0047152900000000, -0.0080092200000000 ] - [ 0.0000330500000000, -0.0060539700000000, -0.0087511300000000 ] - [ -0.0003597900000000, 0.0064406400000000, -0.0096146600000000 ] - [ 0.0000175400000000, 0.0059565500000000, -0.0090945600000000 ] - [ 0.0002166700000000, 0.0057965300000000, -0.0085379800000000 ] - [ 0.0000039000000000, 0.0059541200000000, -0.0087204100000000 ] - [ 0.0000050900000000, -0.0059282100000000, -0.0087563500000000 ] - [ -0.0001409000000000, -0.0057977500000000, -0.0086717500000000 ] - [ 0.0000974600000000, -0.0058365900000000, -0.0087745000000000 ] - [ 0.0001459500000000, -0.0059685500000000, -0.0087695300000000 ] - [ -0.0008591400000000, 0.0056956800000000, -0.0102287500000000 ] - [ 0.0004890600000000, 0.0061728300000000, -0.0094457200000000 ] - [ 0.0000983700000000, 0.0063005700000000, -0.0085161400000000 ] - [ -0.0001385000000000, 0.0058774300000000, -0.0086017600000000 ] - [ 0.0042517100000000, -0.0126903500000000, 0.0117837100000000 ] - [ -0.0001749000000000, -0.0109064100000000, 0.0103387500000000 ] - [ 0.0002451700000000, -0.0110397500000000, 0.0095189100000000 ] - [ 0.0000093100000000, -0.0107748900000000, 0.0101447900000000 ] - [ -0.0000357400000000, 0.0108142300000000, 0.0100655400000000 ] - [ 0.0000043100000000, 0.0107779500000000, 0.0101592300000000 ] - [ -0.0000944700000000, 0.0106329500000000, 0.0103482900000000 ] - [ -0.0000543900000000, 0.0107474700000000, 0.0102954500000000 ] - [ -0.0000069400000000, -0.0106391500000000, 0.0102857100000000 ] - [ 0.0000906500000000, -0.0109035400000000, 0.0103849400000000 ] - [ -0.0000052400000000, -0.0108173500000000, 0.0101582700000000 ] - [ -0.0000460700000000, -0.0107724500000000, 0.0101384200000000 ] - [ -0.0000301800000000, 0.0108473800000000, 0.0099443300000000 ] - [ 0.0000472800000000, 0.0107569000000000, 0.0100975200000000 ] - [ 0.0003467600000000, 0.0103014600000000, 0.0101504200000000 ] - [ -0.0000331700000000, 0.0110466100000000, 0.0103031300000000 ] - [ -0.0049792000000000, 0.0093669300000000, 0.0052721400000000 ] - [ -0.0049867800000000, 0.0095532600000000, 0.0054829700000000 ] - [ -0.0045973600000000, 0.0108444000000000, 0.0208555700000000 ] - [ -0.0049871600000000, 0.0095683100000000, 0.0055837400000000 ] - [ 0.0049980600000000, 0.0096077900000000, 0.0054444900000000 ] - [ 0.0050075900000000, 0.0094974500000000, 0.0054156800000000 ] - [ 0.0047722800000000, 0.0092494000000000, 0.0056398800000000 ] - [ 0.0048046500000000, 0.0098558800000000, 0.0056487300000000 ] - [ 0.0011423400000000, -0.0114949300000000, 0.0060202000000000 ] - [ 0.0051076300000000, -0.0096602900000000, 0.0055554700000000 ] - [ 0.0046505100000000, -0.0095153300000000, 0.0049240000000000 ] - [ 0.0049607000000000, -0.0095411600000000, 0.0055028900000000 ] - [ -0.0049981000000000, -0.0092747400000000, 0.0056016400000000 ] - [ -0.0052695700000000, -0.0030298000000000, 0.0064875000000000 ] - [ -0.0049992100000000, -0.0096240200000000, 0.0055103100000000 ] - [ -0.0049634400000000, -0.0093551700000000, 0.0052890100000000 ] - [ -0.0049838500000000, 0.0095808700000000, 0.0054859700000000 ] - [ -0.0049853200000000, 0.0095331700000000, 0.0054859400000000 ] - [ -0.0049884300000000, 0.0095617600000000, 0.0055720100000000 ] - [ -0.0049885700000000, 0.0095758900000000, 0.0056017100000000 ] - [ 0.0049891200000000, 0.0095740700000000, 0.0053515200000000 ] - [ 0.0049667400000000, 0.0095431600000000, 0.0054862500000000 ] - [ 0.0051501300000000, 0.0095346000000000, 0.0058246200000000 ] - [ 0.0050522200000000, 0.0095521100000000, 0.0056160000000000 ] - [ 0.0049795200000000, -0.0093880300000000, 0.0055672800000000 ] - [ 0.0048807500000000, -0.0096859800000000, 0.0056113400000000 ] - [ 0.0050329300000000, -0.0096114000000000, 0.0054930700000000 ] - [ 0.0050068800000000, -0.0095521700000000, 0.0055021500000000 ] - [ -0.0050730500000000, -0.0096682200000000, 0.0056323300000000 ] - [ -0.0049901600000000, -0.0096023700000000, 0.0055604500000000 ] - [ -0.0049838900000000, -0.0095438300000000, 0.0054931200000000 ] - [ -0.0049820300000000, -0.0095689400000000, 0.0055265900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0024358500000000, 0.0119742400000000, 0.0131428300000000 ] - [ -0.0025436200000000, 0.0080295800000000, -0.0061122400000000 ] - [ -0.0025164800000000, 0.0079730900000000, -0.0067003400000000 ] - [ -0.0025521500000000, 0.0079327300000000, -0.0063008600000000 ] - [ 0.0024837400000000, 0.0086087600000000, -0.0059633700000000 ] - [ 0.0028569300000000, 0.0078755100000000, -0.0059630200000000 ] - [ 0.0025404400000000, 0.0078382700000000, -0.0063631600000000 ] - [ 0.0024633100000000, 0.0080213200000000, -0.0063632000000000 ] - [ -0.0025403800000000, -0.0079381000000000, -0.0062468200000000 ] - [ -0.0025292600000000, -0.0081666100000000, -0.0066144300000000 ] - [ -0.0025720300000000, -0.0081147500000000, -0.0062461400000000 ] - [ -0.0026515000000000, -0.0063022200000000, -0.0066122700000000 ] - [ 0.0027777500000000, -0.0077874100000000, -0.0067761900000000 ] - [ 0.0025469800000000, -0.0080149000000000, -0.0062600300000000 ] - [ 0.0010604000000000, -0.0087450300000000, -0.0067768800000000 ] - [ 0.0025690500000000, -0.0078766600000000, -0.0062597500000000 ] - [ -0.0025486600000000, 0.0080623200000000, -0.0061365800000000 ] - [ -0.0025789000000000, 0.0079413500000000, -0.0061366300000000 ] - [ -0.0025388300000000, 0.0079963700000000, -0.0062900200000000 ] - [ -0.0025388300000000, 0.0079957100000000, -0.0062899100000000 ] - [ 0.0020506600000000, 0.0074307000000000, -0.0056358100000000 ] - [ 0.0025371700000000, 0.0080390100000000, -0.0061141700000000 ] - [ 0.0026514000000000, 0.0080580500000000, -0.0064071100000000 ] - [ 0.0025509500000000, 0.0079474500000000, -0.0062943000000000 ] - [ -0.0025478900000000, -0.0079365400000000, -0.0062855800000000 ] - [ -0.0025497800000000, -0.0079914600000000, -0.0062380200000000 ] - [ -0.0025520000000000, -0.0080747400000000, -0.0062859500000000 ] - [ -0.0025552300000000, -0.0080076700000000, -0.0062379100000000 ] - [ 0.0025245300000000, -0.0079577200000000, -0.0062604900000000 ] - [ 0.0025225500000000, -0.0079814500000000, -0.0062740700000000 ] - [ 0.0026272700000000, -0.0080386000000000, -0.0062601000000000 ] - [ 0.0026333700000000, -0.0080102600000000, -0.0062737500000000 ] - [ -0.0003506900000000, -0.0051928600000000, -0.0097259000000000 ] - [ -0.0000871900000000, -0.0060491800000000, -0.0089638100000000 ] - [ 0.0016399400000000, -0.0071409200000000, -0.0096741900000000 ] - [ -0.0000328800000000, -0.0058055000000000, -0.0089389100000000 ] - [ 0.0003597200000000, 0.0054221600000000, -0.0080758400000000 ] - [ -0.0000179000000000, 0.0059054100000000, -0.0085960500000000 ] - [ -0.0002166600000000, 0.0060640400000000, -0.0091510600000000 ] - [ -0.0000041300000000, 0.0059078700000000, -0.0089692300000000 ] - [ -0.0000053500000000, -0.0059315800000000, -0.0089339000000000 ] - [ 0.0001411000000000, -0.0060634500000000, -0.0090190600000000 ] - [ -0.0000976900000000, -0.0060233300000000, -0.0089152500000000 ] - [ -0.0001461100000000, -0.0058913800000000, -0.0089207400000000 ] - [ 0.0008467900000000, 0.0061684000000000, -0.0074626300000000 ] - [ -0.0004853000000000, 0.0056906900000000, -0.0082467200000000 ] - [ -0.0000974400000000, 0.0055621000000000, -0.0091711700000000 ] - [ 0.0001376700000000, 0.0059842500000000, -0.0090868700000000 ] - [ -0.0042243300000000, -0.0088797200000000, 0.0086792600000000 ] - [ 0.0001741500000000, -0.0106542900000000, 0.0101195600000000 ] - [ -0.0002434400000000, -0.0105177100000000, 0.0109361900000000 ] - [ -0.0000088000000000, -0.0107830400000000, 0.0103144300000000 ] - [ 0.0000361900000000, 0.0107456900000000, 0.0103945300000000 ] - [ -0.0000035100000000, 0.0107812800000000, 0.0102999300000000 ] - [ 0.0000949700000000, 0.0109246200000000, 0.0101103900000000 ] - [ 0.0000541800000000, 0.0108108800000000, 0.0101636500000000 ] - [ 0.0000063700000000, -0.0109175900000000, 0.0101735400000000 ] - [ -0.0000913400000000, -0.0106532100000000, 0.0100748600000000 ] - [ 0.0000062000000000, -0.0107407100000000, 0.0103011600000000 ] - [ 0.0000470200000000, -0.0107843900000000, 0.0103210700000000 ] - [ 0.0000288300000000, 0.0107152600000000, 0.0105099500000000 ] - [ -0.0000465500000000, 0.0108014800000000, 0.0103606000000000 ] - [ -0.0003432200000000, 0.0112547200000000, 0.0103055900000000 ] - [ 0.0000334300000000, 0.0105142900000000, 0.0101579000000000 ] - [ -0.0049952800000000, 0.0097592500000000, 0.0058150600000000 ] - [ -0.0049882800000000, 0.0095754700000000, 0.0055960400000000 ] - [ -0.0053675400000000, 0.0081204400000000, -0.0107703800000000 ] - [ -0.0049881000000000, 0.0095600800000000, 0.0054942800000000 ] - [ 0.0049775700000000, 0.0095222700000000, 0.0056368300000000 ] - [ 0.0049677100000000, 0.0096314400000000, 0.0056651600000000 ] - [ 0.0052027000000000, 0.0098802000000000, 0.0054411500000000 ] - [ 0.0051692200000000, 0.0092748700000000, 0.0054324700000000 ] - [ 0.0088230200000000, -0.0076329500000000, 0.0050480500000000 ] - [ 0.0048677900000000, -0.0094688900000000, 0.0055241100000000 ] - [ 0.0053238800000000, -0.0096109500000000, 0.0061534200000000 ] - [ 0.0050144300000000, -0.0095862800000000, 0.0055763600000000 ] - [ -0.0049775800000000, -0.0098525300000000, 0.0054773000000000 ] - [ -0.0047080300000000, -0.0160846100000000, 0.0045624200000000 ] - [ -0.0049758200000000, -0.0095031600000000, 0.0055669800000000 ] - [ -0.0050116500000000, -0.0097709900000000, 0.0057870600000000 ] - [ -0.0049909000000000, 0.0095479300000000, 0.0055930300000000 ] - [ -0.0049900800000000, 0.0095957600000000, 0.0055934100000000 ] - [ -0.0049865900000000, 0.0095670300000000, 0.0055067300000000 ] - [ -0.0049863000000000, 0.0095531700000000, 0.0054766700000000 ] - [ 0.0049852800000000, 0.0095550000000000, 0.0057308800000000 ] - [ 0.0050078800000000, 0.0095857300000000, 0.0055945400000000 ] - [ 0.0048255700000000, 0.0095942100000000, 0.0052583500000000 ] - [ 0.0049232700000000, 0.0095766600000000, 0.0054653400000000 ] - [ 0.0049950900000000, -0.0097385600000000, 0.0055107200000000 ] - [ 0.0050942300000000, -0.0094405200000000, 0.0054683400000000 ] - [ 0.0049426800000000, -0.0095165300000000, 0.0055861200000000 ] - [ 0.0049684100000000, -0.0095747900000000, 0.0055780900000000 ] - [ -0.0049020800000000, -0.0094581600000000, 0.0054430000000000 ] - [ -0.0049855500000000, -0.0095246300000000, 0.0055163400000000 ] - [ -0.0049910300000000, -0.0095825400000000, 0.0055853700000000 ] - [ -0.0049930700000000, -0.0095580300000000, 0.0055517800000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0032528900000000, 0.0079753900000000, -0.0058732400000000 ] - [ -0.0025481000000000, 0.0085360700000000, -0.0061426700000000 ] - [ -0.0025822100000000, 0.0080508100000000, -0.0078664300000000 ] - [ -0.0025767600000000, 0.0079230200000000, -0.0061962000000000 ] - [ 0.0028359600000000, 0.0079519000000000, -0.0060966200000000 ] - [ 0.0025291900000000, 0.0080578100000000, -0.0062419600000000 ] - [ 0.0025207900000000, 0.0081066900000000, -0.0063820100000000 ] - [ 0.0026265500000000, 0.0079183800000000, -0.0063340000000000 ] - [ -0.0020247200000000, -0.0073901300000000, -0.0070814000000000 ] - [ -0.0025328000000000, -0.0092989000000000, -0.0057453200000000 ] - [ -0.0025641700000000, -0.0080183100000000, -0.0061322900000000 ] - [ -0.0025604300000000, -0.0078395900000000, -0.0063667100000000 ] - [ 0.0035860800000000, -0.0075734200000000, -0.0058778500000000 ] - [ 0.0025000000000000, -0.0081793800000000, -0.0062542100000000 ] - [ 0.0024223300000000, -0.0080798600000000, -0.0064521100000000 ] - [ 0.0025860500000000, -0.0079783400000000, -0.0062404900000000 ] - [ -0.0022701700000000, 0.0080259800000000, -0.0063710700000000 ] - [ -0.0025747300000000, 0.0079204700000000, -0.0062242300000000 ] - [ -0.0025865700000000, 0.0078694900000000, -0.0060828200000000 ] - [ -0.0024783100000000, 0.0080619300000000, -0.0061313200000000 ] - [ 0.0018407000000000, 0.0080068500000000, -0.0065993200000000 ] - [ 0.0025575000000000, 0.0074387500000000, -0.0063249900000000 ] - [ 0.0025198400000000, 0.0079257800000000, -0.0045853400000000 ] - [ 0.0025247600000000, 0.0080578900000000, -0.0062698700000000 ] - [ -0.0015107500000000, -0.0084084800000000, -0.0065898400000000 ] - [ -0.0026045300000000, -0.0077977900000000, -0.0062110300000000 ] - [ -0.0026876300000000, -0.0079000000000000, -0.0060120900000000 ] - [ -0.0025202400000000, -0.0080022200000000, -0.0062254200000000 ] - [ 0.0030682900000000, -0.0085756200000000, -0.0053832200000000 ] - [ 0.0025731100000000, -0.0066718600000000, -0.0067266800000000 ] - [ 0.0025388100000000, -0.0079592900000000, -0.0063359300000000 ] - [ 0.0025441500000000, -0.0081433000000000, -0.0060974800000000 ] - [ -0.0131377900000000, -0.0059536700000000, -0.0088657600000000 ] - [ 0.0002153600000000, -0.0059276300000000, -0.0088448400000000 ] - [ 0.0005200600000000, -0.0059315500000000, -0.0088430900000000 ] - [ -0.0001966100000000, -0.0059293700000000, -0.0088445800000000 ] - [ 0.0001916300000000, 0.0059304600000000, -0.0088448800000000 ] - [ 0.0000915800000000, 0.0059303700000000, -0.0088449500000000 ] - [ 0.0001916400000000, 0.0059301600000000, -0.0088435300000000 ] - [ 0.0000917000000000, 0.0059302200000000, -0.0088442600000000 ] - [ 0.0002766600000000, -0.0059294600000000, -0.0088446900000000 ] - [ 0.0002767000000000, -0.0059295800000000, -0.0088457100000000 ] - [ 0.0000400700000000, -0.0059289000000000, -0.0088441300000000 ] - [ 0.0000398200000000, -0.0059296900000000, -0.0088440800000000 ] - [ -0.0007687400000000, 0.0059583900000000, -0.0088343100000000 ] - [ -0.0000183100000000, 0.0059299300000000, -0.0088451000000000 ] - [ -0.0007686500000000, 0.0059178900000000, -0.0088744400000000 ] - [ -0.0000183400000000, 0.0059317500000000, -0.0088433600000000 ] - [ 0.0060592700000000, -0.0108572600000000, 0.0102704800000000 ] - [ -0.0000619900000000, -0.0107735800000000, 0.0102292100000000 ] - [ -0.0004080100000000, -0.0107713700000000, 0.0102318700000000 ] - [ 0.0000678300000000, -0.0107741600000000, 0.0102285300000000 ] - [ -0.0003889100000000, 0.0107733800000000, 0.0102294300000000 ] - [ -0.0001323000000000, 0.0107730900000000, 0.0102290700000000 ] - [ -0.0000620700000000, 0.0107732300000000, 0.0102286800000000 ] - [ -0.0000166700000000, 0.0107727100000000, 0.0102292700000000 ] - [ -0.0000763000000000, -0.0107733200000000, 0.0102296500000000 ] - [ -0.0000598100000000, -0.0107734600000000, 0.0102292100000000 ] - [ -0.0000402500000000, -0.0107737800000000, 0.0102287700000000 ] - [ -0.0000266400000000, -0.0107737300000000, 0.0102288200000000 ] - [ 0.0028343300000000, 0.0108091500000000, 0.0101948200000000 ] - [ -0.0000637300000000, 0.0107709900000000, 0.0102297700000000 ] - [ -0.0001073500000000, 0.0107712500000000, 0.0102254800000000 ] - [ 0.0000735500000000, 0.0107745000000000, 0.0102296400000000 ] - [ -0.0032930300000000, 0.0086932800000000, 0.0052494300000000 ] - [ -0.0047543200000000, 0.0100573100000000, 0.0055603600000000 ] - [ -0.0045644800000000, 0.0094914500000000, 0.0065631700000000 ] - [ -0.0049635000000000, 0.0094601200000000, 0.0054217400000000 ] - [ 0.0047260900000000, 0.0093183000000000, 0.0056700100000000 ] - [ 0.0045952700000000, 0.0100070700000000, 0.0055227400000000 ] - [ 0.0049611000000000, 0.0095380100000000, 0.0054300300000000 ] - [ 0.0049472200000000, 0.0095269000000000, 0.0055549900000000 ] - [ 0.0045438100000000, -0.0096129500000000, 0.0053686100000000 ] - [ 0.0048969600000000, -0.0097306300000000, 0.0055319900000000 ] - [ 0.0046988300000000, -0.0096439500000000, 0.0060700200000000 ] - [ 0.0049504200000000, -0.0094958500000000, 0.0055447000000000 ] - [ -0.0046567600000000, -0.0095989700000000, 0.0059441800000000 ] - [ -0.0047272000000000, -0.0098233900000000, 0.0053872500000000 ] - [ -0.0047344300000000, -0.0094221900000000, 0.0052237100000000 ] - [ -0.0049250600000000, -0.0092746100000000, 0.0059455300000000 ] - [ -0.0052512300000000, 0.0098161500000000, 0.0054129600000000 ] - [ -0.0053871500000000, 0.0091207300000000, 0.0055602900000000 ] - [ -0.0050169100000000, 0.0095940500000000, 0.0056541200000000 ] - [ -0.0050324100000000, 0.0096056000000000, 0.0055276200000000 ] - [ 0.0067410300000000, 0.0104804300000000, 0.0058616500000000 ] - [ 0.0052273900000000, 0.0090715500000000, 0.0055223700000000 ] - [ 0.0054228500000000, 0.0096417500000000, 0.0045141900000000 ] - [ 0.0050173500000000, 0.0096709500000000, 0.0056632800000000 ] - [ 0.0053285000000000, -0.0095287100000000, 0.0051322800000000 ] - [ 0.0052535700000000, -0.0093068900000000, 0.0056970100000000 ] - [ 0.0052524100000000, -0.0097127500000000, 0.0058599000000000 ] - [ 0.0050561000000000, -0.0098594000000000, 0.0051308100000000 ] - [ -0.0054350400000000, -0.0095188500000000, 0.0057154900000000 ] - [ -0.0050831000000000, -0.0094005500000000, 0.0055490000000000 ] - [ -0.0052818900000000, -0.0094850200000000, 0.0050070200000000 ] - [ -0.0050292000000000, -0.0096366700000000, 0.0055367000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0033902700000000, 0.0085627900000000, -0.0069739800000000 ] - [ -0.0025105800000000, 0.0084759600000000, -0.0061139900000000 ] - [ -0.0023546600000000, 0.0079178000000000, -0.0050161800000000 ] - [ -0.0024890200000000, 0.0082239700000000, -0.0063573100000000 ] - [ 0.0029503700000000, 0.0075067400000000, -0.0061008000000000 ] - [ 0.0024868000000000, 0.0081655100000000, -0.0062309400000000 ] - [ 0.0027411200000000, 0.0076491200000000, -0.0062703000000000 ] - [ 0.0025265600000000, 0.0081745700000000, -0.0061385800000000 ] - [ 0.0003700900000000, -0.0061576800000000, -0.0059864200000000 ] - [ -0.0026770400000000, -0.0071493200000000, -0.0064742700000000 ] - [ -0.0025964300000000, -0.0080150300000000, -0.0066024700000000 ] - [ -0.0025564300000000, -0.0079221700000000, -0.0061786900000000 ] - [ 0.0017495200000000, -0.0089942700000000, -0.0067448900000000 ] - [ 0.0027438200000000, -0.0076876100000000, -0.0062578000000000 ] - [ 0.0025099100000000, -0.0081808400000000, -0.0060980500000000 ] - [ 0.0025809600000000, -0.0078786000000000, -0.0062556400000000 ] - [ -0.0029503700000000, 0.0075067400000000, -0.0061008000000000 ] - [ -0.0024868000000000, 0.0081655100000000, -0.0062309400000000 ] - [ -0.0027411200000000, 0.0076491200000000, -0.0062703000000000 ] - [ -0.0025265600000000, 0.0081745700000000, -0.0061385800000000 ] - [ 0.0033902700000000, 0.0085627900000000, -0.0069739800000000 ] - [ 0.0025105800000000, 0.0084759600000000, -0.0061139900000000 ] - [ 0.0023546600000000, 0.0079178000000000, -0.0050161800000000 ] - [ 0.0024890200000000, 0.0082239700000000, -0.0063573100000000 ] - [ -0.0017495200000000, -0.0089942700000000, -0.0067448900000000 ] - [ -0.0027438200000000, -0.0076876100000000, -0.0062578000000000 ] - [ -0.0025099100000000, -0.0081808400000000, -0.0060980500000000 ] - [ -0.0025809600000000, -0.0078786000000000, -0.0062556400000000 ] - [ -0.0003700900000000, -0.0061576800000000, -0.0059864200000000 ] - [ 0.0026770400000000, -0.0071493200000000, -0.0064742700000000 ] - [ 0.0025964300000000, -0.0080150300000000, -0.0066024700000000 ] - [ 0.0025564300000000, -0.0079221700000000, -0.0061786900000000 ] - [ 0.0000000000000000, -0.0883802900000000, 0.0696282900000000 ] - [ 0.0000000000000000, -0.0052506300000000, -0.0088964600000000 ] - [ 0.0000000000000000, -0.0062231200000000, -0.0094649000000000 ] - [ 0.0000000000000000, -0.0056686700000000, -0.0088465900000000 ] - [ 0.0000000000000000, 0.0060678200000000, -0.0089184900000000 ] - [ 0.0000000000000000, 0.0059997200000000, -0.0087866000000000 ] - [ 0.0000000000000000, 0.0060680900000000, -0.0086544400000000 ] - [ 0.0000000000000000, 0.0059998300000000, -0.0088709100000000 ] - [ 0.0000000000000000, -0.0057612800000000, -0.0088391400000000 ] - [ 0.0000000000000000, -0.0057602500000000, -0.0090243300000000 ] - [ 0.0000000000000000, -0.0058613100000000, -0.0088488500000000 ] - [ 0.0000000000000000, -0.0058613300000000, -0.0087592500000000 ] - [ 0.0000000000000000, 0.0017784900000000, -0.0072337000000000 ] - [ 0.0000000000000000, 0.0063729300000000, -0.0088678700000000 ] - [ 0.0000000000000000, 0.0017623800000000, -0.0130745700000000 ] - [ 0.0000000000000000, 0.0063738800000000, -0.0087231700000000 ] - [ 0.0000000000000000, 0.0218763600000000, -0.0339385300000000 ] - [ 0.0000000000000000, -0.0110952800000000, 0.0101408300000000 ] - [ 0.0000000000000000, -0.0103382800000000, 0.0107615500000000 ] - [ 0.0000000000000000, -0.0110406800000000, 0.0101580100000000 ] - [ 0.0000000000000000, 0.0108413100000000, 0.0103763500000000 ] - [ 0.0000000000000000, 0.0106857700000000, 0.0102546400000000 ] - [ 0.0000000000000000, 0.0107254500000000, 0.0102396200000000 ] - [ 0.0000000000000000, 0.0107479000000000, 0.0102277800000000 ] - [ 0.0000000000000000, -0.0107538700000000, 0.0101526000000000 ] - [ 0.0000000000000000, -0.0108453400000000, 0.0102702400000000 ] - [ 0.0000000000000000, -0.0107902300000000, 0.0102228500000000 ] - [ 0.0000000000000000, -0.0108493600000000, 0.0101365000000000 ] - [ 0.0000000000000000, 0.0606483800000000, -0.0251720600000000 ] - [ 0.0000000000000000, 0.0102971100000000, 0.0103537900000000 ] - [ 0.0000000000000000, 0.0116475500000000, 0.0103030200000000 ] - [ 0.0000000000000000, 0.0106173100000000, 0.0102952800000000 ] - [ -0.0056912100000000, 0.0105083700000000, 0.0062808000000000 ] - [ -0.0050853400000000, 0.0091489500000000, 0.0055062100000000 ] - [ -0.0047919900000000, 0.0094845400000000, 0.0059365800000000 ] - [ -0.0049526800000000, 0.0094641500000000, 0.0055031200000000 ] - [ 0.0046915400000000, 0.0098575600000000, 0.0055489500000000 ] - [ 0.0051198200000000, 0.0091196500000000, 0.0055486500000000 ] - [ 0.0048670800000000, 0.0097188700000000, 0.0054750600000000 ] - [ 0.0050009300000000, 0.0094584300000000, 0.0055406900000000 ] - [ 0.0052397500000000, -0.0093551400000000, 0.0057203600000000 ] - [ 0.0048959900000000, -0.0097977900000000, 0.0055380000000000 ] - [ 0.0051851200000000, -0.0092904900000000, 0.0052001200000000 ] - [ 0.0049286100000000, -0.0097345900000000, 0.0055409500000000 ] - [ -0.0046210100000000, -0.0089724200000000, 0.0057430300000000 ] - [ -0.0050380400000000, -0.0096233400000000, 0.0056996000000000 ] - [ -0.0056857000000000, -0.0099397300000000, 0.0063918500000000 ] - [ -0.0050589500000000, -0.0097531200000000, 0.0053255900000000 ] - [ -0.0046915400000000, 0.0098575600000000, 0.0055489500000000 ] - [ -0.0051198200000000, 0.0091196500000000, 0.0055486500000000 ] - [ -0.0048670800000000, 0.0097188700000000, 0.0054750600000000 ] - [ -0.0050009300000000, 0.0094584300000000, 0.0055406900000000 ] - [ 0.0056912100000000, 0.0105083700000000, 0.0062808000000000 ] - [ 0.0050853400000000, 0.0091489500000000, 0.0055062100000000 ] - [ 0.0047919900000000, 0.0094845400000000, 0.0059365800000000 ] - [ 0.0049526800000000, 0.0094641500000000, 0.0055031200000000 ] - [ 0.0046210100000000, -0.0089724200000000, 0.0057430300000000 ] - [ 0.0050380400000000, -0.0096233400000000, 0.0056996000000000 ] - [ 0.0056857000000000, -0.0099397300000000, 0.0063918500000000 ] - [ 0.0050589500000000, -0.0097531200000000, 0.0053255900000000 ] - [ -0.0052397500000000, -0.0093551400000000, 0.0057203600000000 ] - [ -0.0048959900000000, -0.0097977900000000, 0.0055380000000000 ] - [ -0.0051851200000000, -0.0092904900000000, 0.0052001200000000 ] - [ -0.0049286100000000, -0.0097345900000000, 0.0055409500000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0017036100000000, 0.0074125900000000, -0.0054968300000000 ] - [ -0.0025948800000000, 0.0074983100000000, -0.0063538200000000 ] - [ -0.0027462500000000, 0.0080588900000000, -0.0074432200000000 ] - [ -0.0026141100000000, 0.0077553500000000, -0.0061097800000000 ] - [ 0.0021531700000000, 0.0084726100000000, -0.0063683400000000 ] - [ 0.0026177300000000, 0.0078111000000000, -0.0062361400000000 ] - [ 0.0023653000000000, 0.0083265200000000, -0.0061947800000000 ] - [ 0.0025782700000000, 0.0078032700000000, -0.0063271700000000 ] - [ -0.0054862300000000, -0.0098283300000000, -0.0064598600000000 ] - [ -0.0024292300000000, -0.0088227300000000, -0.0059937800000000 ] - [ -0.0025066500000000, -0.0079613900000000, -0.0058656300000000 ] - [ -0.0025487300000000, -0.0080586100000000, -0.0062873500000000 ] - [ 0.0033493600000000, -0.0069911700000000, -0.0057276000000000 ] - [ 0.0023623800000000, -0.0082885300000000, -0.0062078700000000 ] - [ 0.0025983800000000, -0.0077960500000000, -0.0063664900000000 ] - [ 0.0025246100000000, -0.0081000500000000, -0.0062108600000000 ] - [ -0.0021531700000000, 0.0084726100000000, -0.0063683400000000 ] - [ -0.0026177300000000, 0.0078111000000000, -0.0062361400000000 ] - [ -0.0023653000000000, 0.0083265200000000, -0.0061947800000000 ] - [ -0.0025782700000000, 0.0078032700000000, -0.0063271700000000 ] - [ 0.0017036100000000, 0.0074125900000000, -0.0054968300000000 ] - [ 0.0025948800000000, 0.0074983100000000, -0.0063538200000000 ] - [ 0.0027462500000000, 0.0080588900000000, -0.0074432200000000 ] - [ 0.0026141100000000, 0.0077553500000000, -0.0061097800000000 ] - [ -0.0033493600000000, -0.0069911700000000, -0.0057276000000000 ] - [ -0.0023623800000000, -0.0082885300000000, -0.0062078700000000 ] - [ -0.0025983800000000, -0.0077960500000000, -0.0063664900000000 ] - [ -0.0025246100000000, -0.0081000500000000, -0.0062108600000000 ] - [ 0.0054862300000000, -0.0098283300000000, -0.0064598600000000 ] - [ 0.0024292300000000, -0.0088227300000000, -0.0059937800000000 ] - [ 0.0025066500000000, -0.0079613900000000, -0.0058656300000000 ] - [ 0.0025487300000000, -0.0080586100000000, -0.0062873500000000 ] - [ 0.0000000000000000, 0.0779297700000000, -0.0879520200000000 ] - [ 0.0000000000000000, -0.0066072500000000, -0.0087917400000000 ] - [ 0.0000000000000000, -0.0056366600000000, -0.0082216000000000 ] - [ 0.0000000000000000, -0.0061921400000000, -0.0088424200000000 ] - [ 0.0000000000000000, 0.0057936700000000, -0.0087710000000000 ] - [ 0.0000000000000000, 0.0058613000000000, -0.0089031800000000 ] - [ 0.0000000000000000, 0.0057940400000000, -0.0090316700000000 ] - [ 0.0000000000000000, 0.0058615100000000, -0.0088170400000000 ] - [ 0.0000000000000000, -0.0060995100000000, -0.0088496600000000 ] - [ 0.0000000000000000, -0.0060984600000000, -0.0086659400000000 ] - [ 0.0000000000000000, -0.0059987500000000, -0.0088391700000000 ] - [ 0.0000000000000000, -0.0059989300000000, -0.0089283500000000 ] - [ 0.0000000000000000, 0.0101161100000000, -0.0104496400000000 ] - [ 0.0000000000000000, 0.0054881700000000, -0.0088220800000000 ] - [ 0.0000000000000000, 0.0100998800000000, -0.0046571100000000 ] - [ 0.0000000000000000, 0.0054894400000000, -0.0089638300000000 ] - [ 0.0000000000000000, -0.0432828000000000, 0.0533467400000000 ] - [ 0.0000000000000000, -0.0104618600000000, 0.0103197000000000 ] - [ 0.0000000000000000, -0.0112083700000000, 0.0097095000000000 ] - [ 0.0000000000000000, -0.0105163000000000, 0.0103021100000000 ] - [ 0.0000000000000000, 0.0107148000000000, 0.0100846100000000 ] - [ 0.0000000000000000, 0.0108712100000000, 0.0102051500000000 ] - [ 0.0000000000000000, 0.0108300200000000, 0.0102197000000000 ] - [ 0.0000000000000000, 0.0108071500000000, 0.0102327100000000 ] - [ 0.0000000000000000, -0.0108017000000000, 0.0103085600000000 ] - [ 0.0000000000000000, -0.0107103200000000, 0.0101897900000000 ] - [ 0.0000000000000000, -0.0107658700000000, 0.0102369100000000 ] - [ 0.0000000000000000, -0.0107065900000000, 0.0103231700000000 ] - [ 0.0000000000000000, -0.0406879600000000, 0.0472905100000000 ] - [ 0.0000000000000000, 0.0112574500000000, 0.0101061200000000 ] - [ 0.0000000000000000, 0.0099006400000000, 0.0101465900000000 ] - [ 0.0000000000000000, 0.0109417500000000, 0.0101665600000000 ] - [ -0.0043143700000000, 0.0086389400000000, 0.0048378700000000 ] - [ -0.0048956100000000, 0.0099746900000000, 0.0055749900000000 ] - [ -0.0051935700000000, 0.0096463100000000, 0.0051370700000000 ] - [ -0.0050275500000000, 0.0096648200000000, 0.0055798700000000 ] - [ 0.0052873700000000, 0.0092748600000000, 0.0055318800000000 ] - [ 0.0048592500000000, 0.0100079300000000, 0.0055333400000000 ] - [ 0.0051107400000000, 0.0094109100000000, 0.0056083100000000 ] - [ 0.0049778800000000, 0.0096719700000000, 0.0055411600000000 ] - [ 0.0047412700000000, -0.0097732800000000, 0.0053618700000000 ] - [ 0.0050840700000000, -0.0093298800000000, 0.0055419100000000 ] - [ 0.0047947100000000, -0.0098365100000000, 0.0058762100000000 ] - [ 0.0050503800000000, -0.0093945900000000, 0.0055399000000000 ] - [ -0.0053731200000000, -0.0101669800000000, 0.0053183300000000 ] - [ -0.0049413300000000, -0.0095064600000000, 0.0053838700000000 ] - [ -0.0042957200000000, -0.0091905300000000, 0.0046890600000000 ] - [ -0.0049213700000000, -0.0093757000000000, 0.0057528600000000 ] - [ -0.0052873700000000, 0.0092748600000000, 0.0055318800000000 ] - [ -0.0048592500000000, 0.0100079300000000, 0.0055333400000000 ] - [ -0.0051107400000000, 0.0094109100000000, 0.0056083100000000 ] - [ -0.0049778800000000, 0.0096719700000000, 0.0055411600000000 ] - [ 0.0043143700000000, 0.0086389400000000, 0.0048378700000000 ] - [ 0.0048956100000000, 0.0099746900000000, 0.0055749900000000 ] - [ 0.0051935700000000, 0.0096463100000000, 0.0051370700000000 ] - [ 0.0050275500000000, 0.0096648200000000, 0.0055798700000000 ] - [ 0.0053731200000000, -0.0101669800000000, 0.0053183300000000 ] - [ 0.0049413300000000, -0.0095064600000000, 0.0053838700000000 ] - [ 0.0042957200000000, -0.0091905300000000, 0.0046890600000000 ] - [ 0.0049213700000000, -0.0093757000000000, 0.0057528600000000 ] - [ -0.0047412700000000, -0.0097732800000000, 0.0053618700000000 ] - [ -0.0050840700000000, -0.0093298800000000, 0.0055419100000000 ] - [ -0.0047947100000000, -0.0098365100000000, 0.0058762100000000 ] - [ -0.0050503800000000, -0.0093945900000000, 0.0055399000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000039400000000, 0.0066904000000000, -0.0053542000000000 ] - [ -0.0024928100000000, 0.0084826200000000, -0.0061133100000000 ] - [ -0.0027606100000000, 0.0081089100000000, -0.0053980400000000 ] - [ -0.0025721400000000, 0.0079718400000000, -0.0061381500000000 ] - [ 0.0028704000000000, 0.0078479500000000, -0.0060594500000000 ] - [ 0.0026983200000000, 0.0079513700000000, -0.0061428800000000 ] - [ 0.0025201700000000, 0.0079628300000000, -0.0061561000000000 ] - [ 0.0025236000000000, 0.0080556700000000, -0.0061613500000000 ] - [ -0.0037683500000000, -0.0088857200000000, -0.0076122700000000 ] - [ -0.0026204400000000, -0.0070509600000000, -0.0068324100000000 ] - [ -0.0024514300000000, -0.0079983600000000, -0.0059050200000000 ] - [ -0.0025457500000000, -0.0082714900000000, -0.0059892600000000 ] - [ 0.0018384000000000, -0.0085281700000000, -0.0070031200000000 ] - [ 0.0024539100000000, -0.0079038000000000, -0.0064811800000000 ] - [ 0.0027850500000000, -0.0079401100000000, -0.0059247400000000 ] - [ 0.0025977800000000, -0.0080076200000000, -0.0061076200000000 ] - [ -0.0028704000000000, 0.0078479500000000, -0.0060594500000000 ] - [ -0.0026983200000000, 0.0079513700000000, -0.0061428800000000 ] - [ -0.0025201700000000, 0.0079628300000000, -0.0061561000000000 ] - [ -0.0025236000000000, 0.0080556700000000, -0.0061613500000000 ] - [ 0.0000039400000000, 0.0066904000000000, -0.0053542000000000 ] - [ 0.0024928100000000, 0.0084826200000000, -0.0061133100000000 ] - [ 0.0027606100000000, 0.0081089100000000, -0.0053980400000000 ] - [ 0.0025721400000000, 0.0079718400000000, -0.0061381500000000 ] - [ -0.0018384000000000, -0.0085281700000000, -0.0070031200000000 ] - [ -0.0024539100000000, -0.0079038000000000, -0.0064811800000000 ] - [ -0.0027850500000000, -0.0079401100000000, -0.0059247400000000 ] - [ -0.0025977800000000, -0.0080076200000000, -0.0061076200000000 ] - [ 0.0037683500000000, -0.0088857200000000, -0.0076122700000000 ] - [ 0.0026204400000000, -0.0070509600000000, -0.0068324100000000 ] - [ 0.0024514300000000, -0.0079983600000000, -0.0059050200000000 ] - [ 0.0025457500000000, -0.0082714900000000, -0.0059892600000000 ] - [ 0.0000000000000000, 0.0727015300000000, -0.1184449000000000 ] - [ 0.0000000000000000, -0.0059810400000000, -0.0095577400000000 ] - [ 0.0000000000000000, -0.0065510000000000, -0.0073878600000000 ] - [ 0.0000000000000000, -0.0059321200000000, -0.0084707000000000 ] - [ 0.0000000000000000, 0.0057416000000000, -0.0086771200000000 ] - [ 0.0000000000000000, 0.0059567000000000, -0.0087483400000000 ] - [ 0.0000000000000000, 0.0060038600000000, -0.0086759700000000 ] - [ 0.0000000000000000, 0.0058718000000000, -0.0087477500000000 ] - [ 0.0000000000000000, -0.0061089100000000, -0.0093876300000000 ] - [ 0.0000000000000000, -0.0059239900000000, -0.0093882100000000 ] - [ 0.0000000000000000, -0.0058450300000000, -0.0085393600000000 ] - [ 0.0000000000000000, -0.0059345200000000, -0.0085393600000000 ] - [ 0.0000000000000000, 0.0101443700000000, -0.0006962700000000 ] - [ 0.0000000000000000, 0.0058091500000000, -0.0086639500000000 ] - [ 0.0000000000000000, 0.0043081300000000, -0.0005883600000000 ] - [ 0.0000000000000000, 0.0059536900000000, -0.0086634600000000 ] - [ 0.0000000000000000, -0.0470787800000000, 0.0652180200000000 ] - [ 0.0000000000000000, -0.0108031700000000, 0.0103279200000000 ] - [ 0.0000000000000000, -0.0108617400000000, 0.0088031900000000 ] - [ 0.0000000000000000, -0.0108065400000000, 0.0100422800000000 ] - [ 0.0000000000000000, 0.0108247400000000, 0.0104935800000000 ] - [ 0.0000000000000000, 0.0107966300000000, 0.0103685900000000 ] - [ 0.0000000000000000, 0.0107802400000000, 0.0100432000000000 ] - [ 0.0000000000000000, 0.0107719300000000, 0.0101301200000000 ] - [ 0.0000000000000000, -0.0107586100000000, 0.0103345100000000 ] - [ 0.0000000000000000, -0.0107040700000000, 0.0103237800000000 ] - [ 0.0000000000000000, -0.0107792100000000, 0.0100831700000000 ] - [ 0.0000000000000000, -0.0108053800000000, 0.0100868300000000 ] - [ 0.0000000000000000, -0.0340189200000000, 0.0498940100000000 ] - [ 0.0000000000000000, 0.0105530500000000, 0.0104903200000000 ] - [ 0.0000000000000000, 0.0108931000000000, 0.0092926300000000 ] - [ 0.0000000000000000, 0.0108661200000000, 0.0100534300000000 ] - [ -0.0057270100000000, 0.0108858100000000, 0.0057237900000000 ] - [ -0.0047748600000000, 0.0099465500000000, 0.0056596300000000 ] - [ -0.0052917900000000, 0.0096344700000000, 0.0046632900000000 ] - [ -0.0050162300000000, 0.0094756700000000, 0.0054047000000000 ] - [ 0.0052376600000000, 0.0098032500000000, 0.0057427200000000 ] - [ 0.0052533300000000, 0.0093117500000000, 0.0056109300000000 ] - [ 0.0048973100000000, 0.0095333500000000, 0.0053724100000000 ] - [ 0.0049310000000000, 0.0095810900000000, 0.0054634100000000 ] - [ 0.0047437000000000, -0.0093801800000000, 0.0057230000000000 ] - [ 0.0047995000000000, -0.0096623800000000, 0.0056527100000000 ] - [ 0.0050914500000000, -0.0095001600000000, 0.0051019500000000 ] - [ 0.0050204500000000, -0.0095650900000000, 0.0054411900000000 ] - [ -0.0051117700000000, -0.0099414100000000, 0.0061832500000000 ] - [ -0.0052899400000000, -0.0090188100000000, 0.0058108600000000 ] - [ -0.0050856100000000, -0.0094474500000000, 0.0051920700000000 ] - [ -0.0049871800000000, -0.0096836200000000, 0.0052289000000000 ] - [ -0.0052376600000000, 0.0098032500000000, 0.0057427200000000 ] - [ -0.0052533300000000, 0.0093117500000000, 0.0056109300000000 ] - [ -0.0048973100000000, 0.0095333500000000, 0.0053724100000000 ] - [ -0.0049310000000000, 0.0095810900000000, 0.0054634100000000 ] - [ 0.0057270100000000, 0.0108858100000000, 0.0057237900000000 ] - [ 0.0047748600000000, 0.0099465500000000, 0.0056596300000000 ] - [ 0.0052917900000000, 0.0096344700000000, 0.0046632900000000 ] - [ 0.0050162300000000, 0.0094756700000000, 0.0054047000000000 ] - [ 0.0051117700000000, -0.0099414100000000, 0.0061832500000000 ] - [ 0.0052899400000000, -0.0090188100000000, 0.0058108600000000 ] - [ 0.0050856100000000, -0.0094474500000000, 0.0051920700000000 ] - [ 0.0049871800000000, -0.0096836200000000, 0.0052289000000000 ] - [ -0.0047437000000000, -0.0093801800000000, 0.0057230000000000 ] - [ -0.0047995000000000, -0.0096623800000000, 0.0056527100000000 ] - [ -0.0050914500000000, -0.0095001600000000, 0.0051019500000000 ] - [ -0.0050204500000000, -0.0095650900000000, 0.0054411900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0050933000000000, 0.0092898200000000, -0.0071154000000000 ] - [ -0.0026122200000000, 0.0074934700000000, -0.0063535400000000 ] - [ -0.0023409300000000, 0.0078673400000000, -0.0070659200000000 ] - [ -0.0025297000000000, 0.0080063800000000, -0.0063288200000000 ] - [ 0.0022337000000000, 0.0081308300000000, -0.0064088900000000 ] - [ 0.0024053700000000, 0.0080258600000000, -0.0063238100000000 ] - [ 0.0025846800000000, 0.0080142100000000, -0.0063100800000000 ] - [ 0.0025803100000000, 0.0079225400000000, -0.0063050400000000 ] - [ -0.0013344400000000, -0.0070945500000000, -0.0048483900000000 ] - [ -0.0024841000000000, -0.0089243600000000, -0.0056362000000000 ] - [ -0.0026520700000000, -0.0079795700000000, -0.0065625700000000 ] - [ -0.0025586300000000, -0.0077093600000000, -0.0064767100000000 ] - [ 0.0032617200000000, -0.0074559100000000, -0.0054667200000000 ] - [ 0.0026500600000000, -0.0080738400000000, -0.0059848900000000 ] - [ 0.0023227500000000, -0.0080380500000000, -0.0065405300000000 ] - [ 0.0025069200000000, -0.0079721500000000, -0.0063588900000000 ] - [ -0.0022337000000000, 0.0081308300000000, -0.0064088900000000 ] - [ -0.0024053700000000, 0.0080258600000000, -0.0063238100000000 ] - [ -0.0025846800000000, 0.0080142100000000, -0.0063100800000000 ] - [ -0.0025803100000000, 0.0079225400000000, -0.0063050400000000 ] - [ 0.0050933000000000, 0.0092898200000000, -0.0071154000000000 ] - [ 0.0026122200000000, 0.0074934700000000, -0.0063535400000000 ] - [ 0.0023409300000000, 0.0078673400000000, -0.0070659200000000 ] - [ 0.0025297000000000, 0.0080063800000000, -0.0063288200000000 ] - [ -0.0032617200000000, -0.0074559100000000, -0.0054667200000000 ] - [ -0.0026500600000000, -0.0080738400000000, -0.0059848900000000 ] - [ -0.0023227500000000, -0.0080380500000000, -0.0065405300000000 ] - [ -0.0025069200000000, -0.0079721500000000, -0.0063588900000000 ] - [ 0.0013344400000000, -0.0070945500000000, -0.0048483900000000 ] - [ 0.0024841000000000, -0.0089243600000000, -0.0056362000000000 ] - [ 0.0026520700000000, -0.0079795700000000, -0.0065625700000000 ] - [ 0.0025586300000000, -0.0077093600000000, -0.0064767100000000 ] - [ 0.0000000000000000, -0.0848895800000000, 0.1024028400000000 ] - [ 0.0000000000000000, -0.0058763100000000, -0.0081293700000000 ] - [ 0.0000000000000000, -0.0053077600000000, -0.0102980100000000 ] - [ 0.0000000000000000, -0.0059277900000000, -0.0092173600000000 ] - [ 0.0000000000000000, 0.0061190500000000, -0.0090111300000000 ] - [ 0.0000000000000000, 0.0059029200000000, -0.0089397500000000 ] - [ 0.0000000000000000, 0.0058567300000000, -0.0090098500000000 ] - [ 0.0000000000000000, 0.0059884200000000, -0.0089395000000000 ] - [ 0.0000000000000000, -0.0057504000000000, -0.0082998600000000 ] - [ 0.0000000000000000, -0.0059342800000000, -0.0083005400000000 ] - [ 0.0000000000000000, -0.0060138300000000, -0.0091477900000000 ] - [ 0.0000000000000000, -0.0059246400000000, -0.0091477100000000 ] - [ 0.0000000000000000, 0.0017267800000000, -0.0171170700000000 ] - [ 0.0000000000000000, 0.0060499300000000, -0.0090241600000000 ] - [ 0.0000000000000000, 0.0075233200000000, -0.0170092000000000 ] - [ 0.0000000000000000, 0.0059079200000000, -0.0090235900000000 ] - [ 0.0000000000000000, 0.0272647800000000, -0.0469569900000000 ] - [ 0.0000000000000000, -0.0107455100000000, 0.0101307300000000 ] - [ 0.0000000000000000, -0.0106798600000000, 0.0116581000000000 ] - [ 0.0000000000000000, -0.0107429800000000, 0.0104163300000000 ] - [ 0.0000000000000000, 0.0107242900000000, 0.0099650900000000 ] - [ 0.0000000000000000, 0.0107526700000000, 0.0100897600000000 ] - [ 0.0000000000000000, 0.0107682300000000, 0.0104145800000000 ] - [ 0.0000000000000000, 0.0107766700000000, 0.0103281700000000 ] - [ 0.0000000000000000, -0.0107895100000000, 0.0101247300000000 ] - [ 0.0000000000000000, -0.0108448300000000, 0.0101345300000000 ] - [ 0.0000000000000000, -0.0107700100000000, 0.0103751800000000 ] - [ 0.0000000000000000, -0.0107433000000000, 0.0103711500000000 ] - [ 0.0000000000000000, 0.0541301000000000, -0.0288371400000000 ] - [ 0.0000000000000000, 0.0109943200000000, 0.0099685200000000 ] - [ 0.0000000000000000, 0.0106474800000000, 0.0111583500000000 ] - [ 0.0000000000000000, 0.0106851700000000, 0.0104060500000000 ] - [ -0.0042761300000000, 0.0082871700000000, 0.0053554300000000 ] - [ -0.0052025600000000, 0.0091800800000000, 0.0054221200000000 ] - [ -0.0046910300000000, 0.0094952200000000, 0.0064085200000000 ] - [ -0.0049610600000000, 0.0096539400000000, 0.0056783600000000 ] - [ 0.0047395800000000, 0.0093274300000000, 0.0053387900000000 ] - [ 0.0047244000000000, 0.0098156300000000, 0.0054715100000000 ] - [ 0.0050783200000000, 0.0095959600000000, 0.0057112700000000 ] - [ 0.0050455600000000, 0.0095489800000000, 0.0056187200000000 ] - [ 0.0052351900000000, -0.0097483100000000, 0.0053592700000000 ] - [ 0.0051775800000000, -0.0094662700000000, 0.0054279200000000 ] - [ 0.0048848700000000, -0.0096278300000000, 0.0059769500000000 ] - [ 0.0049563700000000, -0.0095638300000000, 0.0056400300000000 ] - [ -0.0048781600000000, -0.0092015400000000, 0.0048969100000000 ] - [ -0.0046870200000000, -0.0101107600000000, 0.0052717000000000 ] - [ -0.0048938000000000, -0.0096820100000000, 0.0058907600000000 ] - [ -0.0049901800000000, -0.0094456300000000, 0.0058506100000000 ] - [ -0.0047395800000000, 0.0093274300000000, 0.0053387900000000 ] - [ -0.0047244000000000, 0.0098156300000000, 0.0054715100000000 ] - [ -0.0050783200000000, 0.0095959600000000, 0.0057112700000000 ] - [ -0.0050455600000000, 0.0095489800000000, 0.0056187200000000 ] - [ 0.0042761300000000, 0.0082871700000000, 0.0053554300000000 ] - [ 0.0052025600000000, 0.0091800800000000, 0.0054221200000000 ] - [ 0.0046910300000000, 0.0094952200000000, 0.0064085200000000 ] - [ 0.0049610600000000, 0.0096539400000000, 0.0056783600000000 ] - [ 0.0048781600000000, -0.0092015400000000, 0.0048969100000000 ] - [ 0.0046870200000000, -0.0101107600000000, 0.0052717000000000 ] - [ 0.0048938000000000, -0.0096820100000000, 0.0058907600000000 ] - [ 0.0049901800000000, -0.0094456300000000, 0.0058506100000000 ] - [ -0.0052351900000000, -0.0097483100000000, 0.0053592700000000 ] - [ -0.0051775800000000, -0.0094662700000000, 0.0054279200000000 ] - [ -0.0048848700000000, -0.0096278300000000, 0.0059769500000000 ] - [ -0.0049563700000000, -0.0095638300000000, 0.0056400300000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0182421700000000, 0.0007611300000000, -0.0021733000000000 ] - [ -0.0024899400000000, 0.0076257000000000, -0.0064031100000000 ] - [ -0.0024866100000000, 0.0079503100000000, -0.0059866300000000 ] - [ -0.0025448100000000, 0.0080239000000000, -0.0062201500000000 ] - [ 0.0022121500000000, 0.0079146700000000, -0.0063279500000000 ] - [ 0.0025043800000000, 0.0079226000000000, -0.0062308700000000 ] - [ 0.0025745800000000, 0.0079277000000000, -0.0061904200000000 ] - [ 0.0025248600000000, 0.0080121800000000, -0.0062313400000000 ] - [ -0.0025968800000000, -0.0080367800000000, -0.0058841200000000 ] - [ -0.0025169900000000, -0.0078547600000000, -0.0062587800000000 ] - [ -0.0024418600000000, -0.0079538200000000, -0.0062590300000000 ] - [ -0.0025299200000000, -0.0079182400000000, -0.0061842000000000 ] - [ 0.0022977800000000, -0.0080429100000000, -0.0061403800000000 ] - [ 0.0025557600000000, -0.0079802000000000, -0.0061817600000000 ] - [ 0.0025031600000000, -0.0079859200000000, -0.0062021600000000 ] - [ 0.0025469700000000, -0.0079833600000000, -0.0062407200000000 ] - [ -0.0028995700000000, 0.0080606900000000, -0.0061373700000000 ] - [ -0.0025957300000000, 0.0080596100000000, -0.0062367400000000 ] - [ -0.0025331400000000, 0.0080484400000000, -0.0062764000000000 ] - [ -0.0025805600000000, 0.0079667300000000, -0.0062350200000000 ] - [ 0.0243358500000000, 0.0157176000000000, -0.0106630400000000 ] - [ 0.0026162100000000, 0.0083593500000000, -0.0060614000000000 ] - [ 0.0026167700000000, 0.0080265600000000, -0.0064829800000000 ] - [ 0.0025578600000000, 0.0079557500000000, -0.0062459300000000 ] - [ -0.0028101200000000, -0.0079351900000000, -0.0063222400000000 ] - [ -0.0025483600000000, -0.0079981700000000, -0.0062828100000000 ] - [ -0.0026011100000000, -0.0079978500000000, -0.0062670500000000 ] - [ -0.0025613200000000, -0.0079953300000000, -0.0062254600000000 ] - [ 0.0025016900000000, -0.0079385200000000, -0.0065818900000000 ] - [ 0.0025888300000000, -0.0081284000000000, -0.0061987600000000 ] - [ 0.0026569900000000, -0.0080220800000000, -0.0062078700000000 ] - [ 0.0025785100000000, -0.0080577300000000, -0.0062855500000000 ] - [ 0.0060605500000000, -0.0058077100000000, -0.0089937100000000 ] - [ -0.0000619700000000, -0.0059265900000000, -0.0088412800000000 ] - [ -0.0004077200000000, -0.0059441500000000, -0.0088485600000000 ] - [ 0.0000676400000000, -0.0059268900000000, -0.0088454300000000 ] - [ -0.0003888200000000, 0.0059274300000000, -0.0088419000000000 ] - [ -0.0001326200000000, 0.0059307300000000, -0.0088445800000000 ] - [ -0.0000618800000000, 0.0059298600000000, -0.0088448400000000 ] - [ -0.0000159200000000, 0.0059302600000000, -0.0088450200000000 ] - [ -0.0000600700000000, -0.0059285000000000, -0.0088432900000000 ] - [ -0.0000757200000000, -0.0059307000000000, -0.0088435300000000 ] - [ -0.0000269600000000, -0.0059287000000000, -0.0088447900000000 ] - [ -0.0000409700000000, -0.0059299700000000, -0.0088456100000000 ] - [ 0.0028350900000000, 0.0060815300000000, -0.0086991400000000 ] - [ -0.0000643100000000, 0.0059355000000000, -0.0088477800000000 ] - [ -0.0001073200000000, 0.0059247700000000, -0.0088537000000000 ] - [ 0.0000739100000000, 0.0059318200000000, -0.0088444700000000 ] - [ -0.0608547200000000, -0.0114889500000000, 0.0106052600000000 ] - [ 0.0000371000000000, -0.0107771200000000, 0.0102280500000000 ] - [ 0.0001884700000000, -0.0107696400000000, 0.0102334000000000 ] - [ -0.0000346000000000, -0.0107737900000000, 0.0102285700000000 ] - [ -0.0000363100000000, 0.0107726700000000, 0.0102275500000000 ] - [ 0.0000097200000000, 0.0107727200000000, 0.0102283600000000 ] - [ -0.0000360600000000, 0.0107735200000000, 0.0102283000000000 ] - [ 0.0000092000000000, 0.0107723300000000, 0.0102286900000000 ] - [ 0.0000224600000000, -0.0107722100000000, 0.0102281800000000 ] - [ 0.0000232000000000, -0.0107722200000000, 0.0102283000000000 ] - [ 0.0000163400000000, -0.0107734700000000, 0.0102289600000000 ] - [ 0.0000163400000000, -0.0107726200000000, 0.0102289900000000 ] - [ -0.0022660300000000, 0.0107353900000000, 0.0102576000000000 ] - [ 0.0000286000000000, 0.0107721000000000, 0.0102265700000000 ] - [ -0.0022661400000000, 0.0107596100000000, 0.0101904400000000 ] - [ 0.0000281000000000, 0.0107720100000000, 0.0102308500000000 ] - [ -0.0044292000000000, 0.0088738300000000, 0.0042240700000000 ] - [ -0.0050278400000000, 0.0095154800000000, 0.0054501200000000 ] - [ -0.0039179900000000, 0.0088166000000000, 0.0076736800000000 ] - [ -0.0050280000000000, 0.0095388400000000, 0.0056107200000000 ] - [ 0.0050497900000000, 0.0095769900000000, 0.0054578900000000 ] - [ 0.0050050500000000, 0.0095360000000000, 0.0055678300000000 ] - [ 0.0050554000000000, 0.0095467800000000, 0.0055947400000000 ] - [ 0.0049799100000000, 0.0095792500000000, 0.0055254000000000 ] - [ 0.0086778400000000, -0.0099727300000000, 0.0058115300000000 ] - [ 0.0052506000000000, -0.0095191500000000, 0.0055357100000000 ] - [ 0.0051542800000000, -0.0095326400000000, 0.0055163300000000 ] - [ 0.0050041900000000, -0.0095876000000000, 0.0055445000000000 ] - [ -0.0039852500000000, -0.0075951000000000, 0.0052111900000000 ] - [ -0.0038477400000000, -0.0116527000000000, 0.0056966300000000 ] - [ -0.0050726300000000, -0.0095716200000000, 0.0054622600000000 ] - [ -0.0050057800000000, -0.0096862600000000, 0.0055277400000000 ] - [ -0.0049268800000000, 0.0095551500000000, 0.0056244300000000 ] - [ -0.0049744000000000, 0.0095955800000000, 0.0055134600000000 ] - [ -0.0049234100000000, 0.0095856800000000, 0.0054867100000000 ] - [ -0.0050000900000000, 0.0095511600000000, 0.0055580000000000 ] - [ 0.0055578600000000, 0.0102675200000000, 0.0068645800000000 ] - [ 0.0049516500000000, 0.0096117900000000, 0.0056320600000000 ] - [ 0.0060668500000000, 0.0103255900000000, 0.0034082200000000 ] - [ 0.0049522000000000, 0.0095882600000000, 0.0054712300000000 ] - [ 0.0060003200000000, -0.0115496600000000, 0.0058716200000000 ] - [ 0.0061346500000000, -0.0074723400000000, 0.0053834200000000 ] - [ 0.0049103900000000, -0.0095606300000000, 0.0056183800000000 ] - [ 0.0049740600000000, -0.0094436800000000, 0.0055555800000000 ] - [ -0.0012142000000000, -0.0091646900000000, 0.0052764000000000 ] - [ -0.0047279000000000, -0.0096172700000000, 0.0055450400000000 ] - [ -0.0048247700000000, -0.0095970400000000, 0.0055686600000000 ] - [ -0.0049751300000000, -0.0095440500000000, 0.0055368900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0102770800000000, 0.0095554300000000, -0.0081686900000000 ] - [ -0.0026434400000000, 0.0074656800000000, -0.0063555900000000 ] - [ -0.0026343200000000, 0.0080243400000000, -0.0064910700000000 ] - [ -0.0025669000000000, 0.0078898800000000, -0.0062275700000000 ] - [ 0.0023272800000000, 0.0082735300000000, -0.0063556800000000 ] - [ 0.0028662700000000, 0.0078109300000000, -0.0060912300000000 ] - [ 0.0024783000000000, 0.0081358400000000, -0.0062252300000000 ] - [ 0.0025698000000000, 0.0079141700000000, -0.0062695200000000 ] - [ -0.0026937600000000, -0.0081741400000000, -0.0057545400000000 ] - [ -0.0025416600000000, -0.0082094700000000, -0.0064988700000000 ] - [ -0.0022579900000000, -0.0078307500000000, -0.0062982600000000 ] - [ -0.0025404500000000, -0.0081454200000000, -0.0062084700000000 ] - [ 0.0027601700000000, -0.0077817300000000, -0.0060845500000000 ] - [ 0.0025403600000000, -0.0081118300000000, -0.0061991600000000 ] - [ 0.0027431700000000, -0.0077778000000000, -0.0062650300000000 ] - [ 0.0025191700000000, -0.0080921200000000, -0.0062295700000000 ] - [ -0.0023272800000000, 0.0082735300000000, -0.0063556800000000 ] - [ -0.0028662700000000, 0.0078109300000000, -0.0060912300000000 ] - [ -0.0024783000000000, 0.0081358400000000, -0.0062252300000000 ] - [ -0.0025698000000000, 0.0079141700000000, -0.0062695200000000 ] - [ 0.0102770800000000, 0.0095554300000000, -0.0081686900000000 ] - [ 0.0026434400000000, 0.0074656800000000, -0.0063555900000000 ] - [ 0.0026343200000000, 0.0080243400000000, -0.0064910700000000 ] - [ 0.0025669000000000, 0.0078898800000000, -0.0062275700000000 ] - [ -0.0027601700000000, -0.0077817300000000, -0.0060845500000000 ] - [ -0.0025403600000000, -0.0081118300000000, -0.0061991600000000 ] - [ -0.0027431700000000, -0.0077778000000000, -0.0062650300000000 ] - [ -0.0025191700000000, -0.0080921200000000, -0.0062295700000000 ] - [ 0.0026937600000000, -0.0081741400000000, -0.0057545400000000 ] - [ 0.0025416600000000, -0.0082094700000000, -0.0064988700000000 ] - [ 0.0022579900000000, -0.0078307500000000, -0.0062982600000000 ] - [ 0.0025404500000000, -0.0081454200000000, -0.0062084700000000 ] - [ 0.0000000000000000, 0.0265265700000000, -0.0455779500000000 ] - [ 0.0000000000000000, -0.0062454100000000, -0.0088721300000000 ] - [ 0.0000000000000000, -0.0054928000000000, -0.0089380400000000 ] - [ 0.0000000000000000, -0.0061909700000000, -0.0088748100000000 ] - [ 0.0000000000000000, 0.0059933600000000, -0.0088935500000000 ] - [ 0.0000000000000000, 0.0058358800000000, -0.0088640400000000 ] - [ 0.0000000000000000, 0.0058767100000000, -0.0088477000000000 ] - [ 0.0000000000000000, 0.0058992500000000, -0.0088403500000000 ] - [ 0.0000000000000000, -0.0059960200000000, -0.0087720600000000 ] - [ 0.0000000000000000, -0.0059039900000000, -0.0088266800000000 ] - [ 0.0000000000000000, -0.0059997400000000, -0.0088735900000000 ] - [ 0.0000000000000000, -0.0059408600000000, -0.0088468700000000 ] - [ 0.0000000000000000, 0.0558395200000000, 0.0344922000000000 ] - [ 0.0000000000000000, 0.0054483000000000, -0.0086201800000000 ] - [ 0.0000000000000000, 0.0067967900000000, -0.0089686500000000 ] - [ 0.0000000000000000, 0.0057671100000000, -0.0089328600000000 ] - [ 0.0000000000000000, -0.1071089100000000, 0.0173002300000000 ] - [ 0.0000000000000000, -0.0104670200000000, 0.0103077500000000 ] - [ 0.0000000000000000, -0.0110832300000000, 0.0102708000000000 ] - [ 0.0000000000000000, -0.0106522800000000, 0.0102992000000000 ] - [ 0.0000000000000000, 0.0107368000000000, 0.0101514000000000 ] - [ 0.0000000000000000, 0.0108093200000000, 0.0101990500000000 ] - [ 0.0000000000000000, 0.0107365400000000, 0.0102381200000000 ] - [ 0.0000000000000000, 0.0108086900000000, 0.0102186200000000 ] - [ 0.0000000000000000, -0.0107140900000000, 0.0102718600000000 ] - [ 0.0000000000000000, -0.0107148300000000, 0.0101645500000000 ] - [ 0.0000000000000000, -0.0107495700000000, 0.0102609300000000 ] - [ 0.0000000000000000, -0.0107493400000000, 0.0102405100000000 ] - [ 0.0000000000000000, 0.0083782100000000, 0.0073414100000000 ] - [ 0.0000000000000000, 0.0109866800000000, 0.0102420800000000 ] - [ 0.0000000000000000, 0.0084217300000000, 0.0072142400000000 ] - [ 0.0000000000000000, 0.0109877700000000, 0.0101157600000000 ] - [ -0.0057032900000000, 0.0098520600000000, 0.0060846100000000 ] - [ -0.0050279500000000, 0.0096868300000000, 0.0054838800000000 ] - [ -0.0059528000000000, 0.0094099800000000, 0.0039140800000000 ] - [ -0.0049777000000000, 0.0097084700000000, 0.0056044400000000 ] - [ 0.0050205000000000, 0.0094548800000000, 0.0054739400000000 ] - [ 0.0049956300000000, 0.0096675400000000, 0.0055576200000000 ] - [ 0.0050445100000000, 0.0094265300000000, 0.0055841900000000 ] - [ 0.0049610600000000, 0.0096396200000000, 0.0055217700000000 ] - [ 0.0052579800000000, -0.0092595000000000, 0.0050150500000000 ] - [ 0.0051001800000000, -0.0089894600000000, 0.0055304800000000 ] - [ 0.0048379100000000, -0.0096892200000000, 0.0055121500000000 ] - [ 0.0050032900000000, -0.0094981400000000, 0.0055502800000000 ] - [ -0.0025117200000000, -0.0065364000000000, 0.0049654100000000 ] - [ -0.0065325500000000, -0.0057170500000000, 0.0058809100000000 ] - [ -0.0047199200000000, -0.0095042300000000, 0.0056079500000000 ] - [ -0.0049766500000000, -0.0095185300000000, 0.0055466500000000 ] - [ -0.0050205000000000, 0.0094548800000000, 0.0054739400000000 ] - [ -0.0049956300000000, 0.0096675400000000, 0.0055576200000000 ] - [ -0.0050445100000000, 0.0094265300000000, 0.0055841900000000 ] - [ -0.0049610600000000, 0.0096396200000000, 0.0055217700000000 ] - [ 0.0057032900000000, 0.0098520600000000, 0.0060846100000000 ] - [ 0.0050279500000000, 0.0096868300000000, 0.0054838800000000 ] - [ 0.0059528000000000, 0.0094099800000000, 0.0039140800000000 ] - [ 0.0049777000000000, 0.0097084700000000, 0.0056044400000000 ] - [ 0.0025117200000000, -0.0065364000000000, 0.0049654100000000 ] - [ 0.0065325500000000, -0.0057170500000000, 0.0058809100000000 ] - [ 0.0047199200000000, -0.0095042300000000, 0.0056079500000000 ] - [ 0.0049766500000000, -0.0095185300000000, 0.0055466500000000 ] - [ -0.0052579800000000, -0.0092595000000000, 0.0050150500000000 ] - [ -0.0051001800000000, -0.0089894600000000, 0.0055304800000000 ] - [ -0.0048379100000000, -0.0096892200000000, 0.0055121500000000 ] - [ -0.0050032900000000, -0.0094981400000000, 0.0055502800000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0050352000000000, 0.0063870200000000, -0.0043629900000000 ] - [ -0.0024652500000000, 0.0085146500000000, -0.0061080000000000 ] - [ -0.0024723100000000, 0.0079517200000000, -0.0059731900000000 ] - [ -0.0025387300000000, 0.0080873800000000, -0.0062394000000000 ] - [ 0.0027829500000000, 0.0077002000000000, -0.0061099500000000 ] - [ 0.0022427700000000, 0.0081673700000000, -0.0063743200000000 ] - [ 0.0026292000000000, 0.0078409900000000, -0.0062416500000000 ] - [ 0.0025371300000000, 0.0080629000000000, -0.0061971500000000 ] - [ -0.0024061500000000, -0.0078023700000000, -0.0067126200000000 ] - [ -0.0025647900000000, -0.0077681300000000, -0.0059704800000000 ] - [ -0.0028458200000000, -0.0081457500000000, -0.0061705400000000 ] - [ -0.0025663200000000, -0.0078340400000000, -0.0062578800000000 ] - [ 0.0023455500000000, -0.0081984000000000, -0.0063806400000000 ] - [ 0.0025663500000000, -0.0078659000000000, -0.0062676600000000 ] - [ 0.0023661400000000, -0.0081995600000000, -0.0062012200000000 ] - [ 0.0025872500000000, -0.0078866800000000, -0.0062371300000000 ] - [ -0.0027829500000000, 0.0077002000000000, -0.0061099500000000 ] - [ -0.0022427700000000, 0.0081673700000000, -0.0063743200000000 ] - [ -0.0026292000000000, 0.0078409900000000, -0.0062416500000000 ] - [ -0.0025371300000000, 0.0080629000000000, -0.0061971500000000 ] - [ -0.0050352000000000, 0.0063870200000000, -0.0043629900000000 ] - [ 0.0024652500000000, 0.0085146500000000, -0.0061080000000000 ] - [ 0.0024723100000000, 0.0079517200000000, -0.0059731900000000 ] - [ 0.0025387300000000, 0.0080873800000000, -0.0062394000000000 ] - [ -0.0023455500000000, -0.0081984000000000, -0.0063806400000000 ] - [ -0.0025663500000000, -0.0078659000000000, -0.0062676600000000 ] - [ -0.0023661400000000, -0.0081995600000000, -0.0062012200000000 ] - [ -0.0025872500000000, -0.0078866800000000, -0.0062371300000000 ] - [ 0.0024061500000000, -0.0078023700000000, -0.0067126200000000 ] - [ 0.0025647900000000, -0.0077681300000000, -0.0059704800000000 ] - [ 0.0028458200000000, -0.0081457500000000, -0.0061705400000000 ] - [ 0.0025663200000000, -0.0078340400000000, -0.0062578800000000 ] - [ 0.0000000000000000, -0.0386368300000000, 0.0287412400000000 ] - [ 0.0000000000000000, -0.0056155600000000, -0.0088174800000000 ] - [ 0.0000000000000000, -0.0063664300000000, -0.0087591500000000 ] - [ 0.0000000000000000, -0.0056702400000000, -0.0088137100000000 ] - [ 0.0000000000000000, 0.0058696100000000, -0.0087962600000000 ] - [ 0.0000000000000000, 0.0060241600000000, -0.0088228300000000 ] - [ 0.0000000000000000, 0.0059835100000000, -0.0088387700000000 ] - [ 0.0000000000000000, 0.0059608900000000, -0.0088480400000000 ] - [ 0.0000000000000000, -0.0058639000000000, -0.0089158600000000 ] - [ 0.0000000000000000, -0.0059547200000000, -0.0088606600000000 ] - [ 0.0000000000000000, -0.0058604800000000, -0.0088141700000000 ] - [ 0.0000000000000000, -0.0059188600000000, -0.0088410800000000 ] - [ 0.0000000000000000, -0.0454942300000000, -0.0536683700000000 ] - [ 0.0000000000000000, 0.0064114200000000, -0.0090645800000000 ] - [ 0.0000000000000000, 0.0050524800000000, -0.0087265200000000 ] - [ 0.0000000000000000, 0.0060942000000000, -0.0087558700000000 ] - [ 0.0000000000000000, 0.0874924000000000, 0.0039221800000000 ] - [ 0.0000000000000000, -0.0110863200000000, 0.0101509600000000 ] - [ 0.0000000000000000, -0.0104698100000000, 0.0101906700000000 ] - [ 0.0000000000000000, -0.0109013100000000, 0.0101606000000000 ] - [ 0.0000000000000000, 0.0108157300000000, 0.0103071300000000 ] - [ 0.0000000000000000, 0.0107449200000000, 0.0102601200000000 ] - [ 0.0000000000000000, 0.0108156300000000, 0.0102205400000000 ] - [ 0.0000000000000000, 0.0107441200000000, 0.0102403300000000 ] - [ 0.0000000000000000, -0.0108379200000000, 0.0101868200000000 ] - [ 0.0000000000000000, -0.0108387100000000, 0.0102929900000000 ] - [ 0.0000000000000000, -0.0108039500000000, 0.0101985500000000 ] - [ 0.0000000000000000, -0.0108032200000000, 0.0102184100000000 ] - [ 0.0000000000000000, 0.0131052400000000, 0.0132257600000000 ] - [ 0.0000000000000000, 0.0105668400000000, 0.0102175800000000 ] - [ 0.0000000000000000, 0.0131491200000000, 0.0131804700000000 ] - [ 0.0000000000000000, 0.0105678000000000, 0.0103438700000000 ] - [ -0.0042600700000000, 0.0092658100000000, 0.0049841000000000 ] - [ -0.0049501600000000, 0.0094409900000000, 0.0055974700000000 ] - [ -0.0040317000000000, 0.0097125100000000, 0.0071511800000000 ] - [ -0.0049999400000000, 0.0094217000000000, 0.0054772300000000 ] - [ 0.0049562700000000, 0.0096736200000000, 0.0056077800000000 ] - [ 0.0049834400000000, 0.0094591000000000, 0.0055240900000000 ] - [ 0.0049331500000000, 0.0097008100000000, 0.0054973800000000 ] - [ 0.0050165600000000, 0.0094885500000000, 0.0055596900000000 ] - [ 0.0047353300000000, -0.0098672500000000, 0.0060610600000000 ] - [ 0.0048761400000000, -0.0101377700000000, 0.0055493300000000 ] - [ 0.0051389700000000, -0.0094371500000000, 0.0055661400000000 ] - [ 0.0049744500000000, -0.0096291500000000, 0.0055305200000000 ] - [ -0.0075059800000000, -0.0126373500000000, 0.0061263300000000 ] - [ -0.0034592800000000, -0.0133704600000000, 0.0052073400000000 ] - [ -0.0052608000000000, -0.0096242600000000, 0.0054749900000000 ] - [ -0.0050021000000000, -0.0096088900000000, 0.0055327700000000 ] - [ -0.0049562700000000, 0.0096736200000000, 0.0056077800000000 ] - [ -0.0049834400000000, 0.0094591000000000, 0.0055240900000000 ] - [ -0.0049331500000000, 0.0097008100000000, 0.0054973800000000 ] - [ -0.0050165600000000, 0.0094885500000000, 0.0055596900000000 ] - [ 0.0042600700000000, 0.0092658100000000, 0.0049841000000000 ] - [ 0.0049501600000000, 0.0094409900000000, 0.0055974700000000 ] - [ 0.0040317000000000, 0.0097125100000000, 0.0071511800000000 ] - [ 0.0049999400000000, 0.0094217000000000, 0.0054772300000000 ] - [ 0.0075059800000000, -0.0126373500000000, 0.0061263300000000 ] - [ 0.0034592800000000, -0.0133704600000000, 0.0052073400000000 ] - [ 0.0052608000000000, -0.0096242600000000, 0.0054749900000000 ] - [ 0.0050021000000000, -0.0096088900000000, 0.0055327700000000 ] - [ -0.0047353300000000, -0.0098672500000000, 0.0060610600000000 ] - [ -0.0048761400000000, -0.0101377700000000, 0.0055493300000000 ] - [ -0.0051389700000000, -0.0094371500000000, 0.0055661400000000 ] - [ -0.0049744500000000, -0.0096291500000000, 0.0055305200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0034284600000000, 0.0045114300000000, -0.0046637700000000 ] - [ -0.0025921500000000, 0.0080370800000000, -0.0061227800000000 ] - [ -0.0025216100000000, 0.0079630500000000, -0.0069425600000000 ] - [ -0.0025449000000000, 0.0079178700000000, -0.0063170800000000 ] - [ 0.0025324900000000, 0.0081153500000000, -0.0060774900000000 ] - [ 0.0026013100000000, 0.0079510700000000, -0.0061765900000000 ] - [ 0.0025187600000000, 0.0080164900000000, -0.0063232700000000 ] - [ 0.0025508300000000, 0.0079358400000000, -0.0063036000000000 ] - [ -0.0023433600000000, -0.0077128600000000, -0.0063072800000000 ] - [ -0.0024604800000000, -0.0083559800000000, -0.0061585100000000 ] - [ -0.0026343800000000, -0.0079756700000000, -0.0065146600000000 ] - [ -0.0025697900000000, -0.0075882900000000, -0.0063639700000000 ] - [ 0.0028041500000000, -0.0077574600000000, -0.0061118900000000 ] - [ 0.0025687700000000, -0.0080485700000000, -0.0061658700000000 ] - [ 0.0022095700000000, -0.0081110400000000, -0.0063971000000000 ] - [ 0.0024976900000000, -0.0080187900000000, -0.0063024300000000 ] - [ -0.0025324900000000, 0.0081153500000000, -0.0060774900000000 ] - [ -0.0026013100000000, 0.0079510700000000, -0.0061765900000000 ] - [ -0.0025187600000000, 0.0080164900000000, -0.0063232700000000 ] - [ -0.0025508300000000, 0.0079358400000000, -0.0063036000000000 ] - [ -0.0034284600000000, 0.0045114300000000, -0.0046637700000000 ] - [ 0.0025921500000000, 0.0080370800000000, -0.0061227800000000 ] - [ 0.0025216100000000, 0.0079630500000000, -0.0069425600000000 ] - [ 0.0025449000000000, 0.0079178700000000, -0.0063170800000000 ] - [ -0.0028041500000000, -0.0077574600000000, -0.0061118900000000 ] - [ -0.0025687700000000, -0.0080485700000000, -0.0061658700000000 ] - [ -0.0022095700000000, -0.0081110400000000, -0.0063971000000000 ] - [ -0.0024976900000000, -0.0080187900000000, -0.0063024300000000 ] - [ 0.0023433600000000, -0.0077128600000000, -0.0063072800000000 ] - [ 0.0024604800000000, -0.0083559800000000, -0.0061585100000000 ] - [ 0.0026343800000000, -0.0079756700000000, -0.0065146600000000 ] - [ 0.0025697900000000, -0.0075882900000000, -0.0063639700000000 ] - [ 0.0000000000000000, -0.0504149700000000, 0.0482655400000000 ] - [ 0.0000000000000000, -0.0060202000000000, -0.0087450100000000 ] - [ 0.0000000000000000, -0.0054062900000000, -0.0102672500000000 ] - [ 0.0000000000000000, -0.0060034500000000, -0.0090316000000000 ] - [ 0.0000000000000000, 0.0057854800000000, -0.0085805700000000 ] - [ 0.0000000000000000, 0.0059063500000000, -0.0087054500000000 ] - [ 0.0000000000000000, 0.0059210400000000, -0.0090302400000000 ] - [ 0.0000000000000000, 0.0059335600000000, -0.0089433300000000 ] - [ 0.0000000000000000, -0.0058906400000000, -0.0087497500000000 ] - [ 0.0000000000000000, -0.0060085300000000, -0.0087390800000000 ] - [ 0.0000000000000000, -0.0060244900000000, -0.0089869200000000 ] - [ 0.0000000000000000, -0.0059384700000000, -0.0089908600000000 ] - [ 0.0000000000000000, 0.0415530400000000, 0.0301833200000000 ] - [ 0.0000000000000000, 0.0058073500000000, -0.0085847900000000 ] - [ 0.0000000000000000, 0.0058505800000000, -0.0097811800000000 ] - [ 0.0000000000000000, 0.0058671000000000, -0.0090207200000000 ] - [ 0.0000000000000000, -0.0025513000000000, -0.0993480800000000 ] - [ 0.0000000000000000, -0.0106979900000000, 0.0101755800000000 ] - [ 0.0000000000000000, -0.0107357600000000, 0.0107871400000000 ] - [ 0.0000000000000000, -0.0107064300000000, 0.0103562900000000 ] - [ 0.0000000000000000, 0.0107675700000000, 0.0102581600000000 ] - [ 0.0000000000000000, 0.0107873500000000, 0.0102306600000000 ] - [ 0.0000000000000000, 0.0108537200000000, 0.0102587200000000 ] - [ 0.0000000000000000, 0.0108069600000000, 0.0102307300000000 ] - [ 0.0000000000000000, -0.0108401700000000, 0.0101335200000000 ] - [ 0.0000000000000000, -0.0107329000000000, 0.0101337600000000 ] - [ 0.0000000000000000, -0.0107649200000000, 0.0103236300000000 ] - [ 0.0000000000000000, -0.0107447800000000, 0.0103234300000000 ] - [ 0.0000000000000000, 0.0137179600000000, 0.0101585800000000 ] - [ 0.0000000000000000, 0.0108908600000000, 0.0102357100000000 ] - [ 0.0000000000000000, 0.0136610500000000, 0.0100796300000000 ] - [ 0.0000000000000000, 0.0107643300000000, 0.0102363400000000 ] - [ -0.0073576400000000, 0.0110540900000000, 0.0085128700000000 ] - [ -0.0050507200000000, 0.0095440900000000, 0.0055316600000000 ] - [ -0.0029884000000000, 0.0089329300000000, 0.0095044700000000 ] - [ -0.0048624500000000, 0.0097838500000000, 0.0055348800000000 ] - [ 0.0049090100000000, 0.0094678500000000, 0.0056122100000000 ] - [ 0.0049127300000000, 0.0096833400000000, 0.0055391800000000 ] - [ 0.0051106300000000, 0.0095591600000000, 0.0055373600000000 ] - [ 0.0050296300000000, 0.0095417300000000, 0.0055080500000000 ] - [ 0.0043888800000000, -0.0100539100000000, 0.0055044700000000 ] - [ 0.0050288900000000, -0.0095339200000000, 0.0054752700000000 ] - [ 0.0049645000000000, -0.0096486500000000, 0.0060264500000000 ] - [ 0.0049881600000000, -0.0095318000000000, 0.0055910900000000 ] - [ -0.0048871200000000, -0.0095252600000000, 0.0047837300000000 ] - [ -0.0045610800000000, -0.0097410000000000, 0.0051640400000000 ] - [ -0.0049022000000000, -0.0095890200000000, 0.0061538700000000 ] - [ -0.0049875800000000, -0.0095195300000000, 0.0058362700000000 ] - [ -0.0049090100000000, 0.0094678500000000, 0.0056122100000000 ] - [ -0.0049127300000000, 0.0096833400000000, 0.0055391800000000 ] - [ -0.0051106300000000, 0.0095591600000000, 0.0055373600000000 ] - [ -0.0050296300000000, 0.0095417300000000, 0.0055080500000000 ] - [ 0.0073576400000000, 0.0110540900000000, 0.0085128700000000 ] - [ 0.0050507200000000, 0.0095440900000000, 0.0055316600000000 ] - [ 0.0029884000000000, 0.0089329300000000, 0.0095044700000000 ] - [ 0.0048624500000000, 0.0097838500000000, 0.0055348800000000 ] - [ 0.0048871200000000, -0.0095252600000000, 0.0047837300000000 ] - [ 0.0045610800000000, -0.0097410000000000, 0.0051640400000000 ] - [ 0.0049022000000000, -0.0095890200000000, 0.0061538700000000 ] - [ 0.0049875800000000, -0.0095195300000000, 0.0058362700000000 ] - [ -0.0043888800000000, -0.0100539100000000, 0.0055044700000000 ] - [ -0.0050288900000000, -0.0095339200000000, 0.0054752700000000 ] - [ -0.0049645000000000, -0.0096486500000000, 0.0060264500000000 ] - [ -0.0049881600000000, -0.0095318000000000, 0.0055910900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0085865700000000, 0.0114839100000000, -0.0077696700000000 ] - [ -0.0025164300000000, 0.0079404600000000, -0.0063447300000000 ] - [ -0.0025875800000000, 0.0080131100000000, -0.0055275500000000 ] - [ -0.0025624800000000, 0.0080596600000000, -0.0061500600000000 ] - [ 0.0025755500000000, 0.0078623600000000, -0.0063899800000000 ] - [ 0.0025056300000000, 0.0080254500000000, -0.0062913300000000 ] - [ 0.0025901000000000, 0.0079611100000000, -0.0061433200000000 ] - [ 0.0025577000000000, 0.0080411400000000, -0.0061633400000000 ] - [ -0.0027612600000000, -0.0082657100000000, -0.0061548100000000 ] - [ -0.0026473500000000, -0.0076267100000000, -0.0063069600000000 ] - [ -0.0024628700000000, -0.0079990500000000, -0.0059518400000000 ] - [ -0.0025386600000000, -0.0083933400000000, -0.0061036500000000 ] - [ 0.0023066100000000, -0.0082196000000000, -0.0063525800000000 ] - [ 0.0025396500000000, -0.0079303000000000, -0.0063003100000000 ] - [ 0.0029013500000000, -0.0078651800000000, -0.0060709700000000 ] - [ 0.0026110000000000, -0.0079601600000000, -0.0061646400000000 ] - [ -0.0025755500000000, 0.0078623600000000, -0.0063899800000000 ] - [ -0.0025056300000000, 0.0080254500000000, -0.0062913300000000 ] - [ -0.0025901000000000, 0.0079611100000000, -0.0061433200000000 ] - [ -0.0025577000000000, 0.0080411400000000, -0.0061633400000000 ] - [ 0.0085865700000000, 0.0114839100000000, -0.0077696700000000 ] - [ 0.0025164300000000, 0.0079404600000000, -0.0063447300000000 ] - [ 0.0025875800000000, 0.0080131100000000, -0.0055275500000000 ] - [ 0.0025624800000000, 0.0080596600000000, -0.0061500600000000 ] - [ -0.0023066100000000, -0.0082196000000000, -0.0063525800000000 ] - [ -0.0025396500000000, -0.0079303000000000, -0.0063003100000000 ] - [ -0.0029013500000000, -0.0078651800000000, -0.0060709700000000 ] - [ -0.0026110000000000, -0.0079601600000000, -0.0061646400000000 ] - [ 0.0027612600000000, -0.0082657100000000, -0.0061548100000000 ] - [ 0.0026473500000000, -0.0076267100000000, -0.0063069600000000 ] - [ 0.0024628700000000, -0.0079990500000000, -0.0059518400000000 ] - [ 0.0025386600000000, -0.0083933400000000, -0.0061036500000000 ] - [ 0.0000000000000000, 0.0368900400000000, -0.0639083900000000 ] - [ 0.0000000000000000, -0.0058416500000000, -0.0089416100000000 ] - [ 0.0000000000000000, -0.0064579500000000, -0.0074114300000000 ] - [ 0.0000000000000000, -0.0058592600000000, -0.0086574200000000 ] - [ 0.0000000000000000, 0.0060768900000000, -0.0091088800000000 ] - [ 0.0000000000000000, 0.0059561500000000, -0.0089836100000000 ] - [ 0.0000000000000000, 0.0059409500000000, -0.0086579500000000 ] - [ 0.0000000000000000, 0.0059288800000000, -0.0087445800000000 ] - [ 0.0000000000000000, -0.0059711900000000, -0.0089378400000000 ] - [ 0.0000000000000000, -0.0058530500000000, -0.0089480000000000 ] - [ 0.0000000000000000, -0.0058377100000000, -0.0087018600000000 ] - [ 0.0000000000000000, -0.0059243400000000, -0.0086979500000000 ] - [ 0.0000000000000000, -0.0309003600000000, -0.0485475800000000 ] - [ 0.0000000000000000, 0.0060553000000000, -0.0091053200000000 ] - [ 0.0000000000000000, 0.0060066800000000, -0.0079146100000000 ] - [ 0.0000000000000000, 0.0059949900000000, -0.0086674900000000 ] - [ 0.0000000000000000, -0.0159620400000000, 0.1184981800000000 ] - [ 0.0000000000000000, -0.0108591400000000, 0.0102829000000000 ] - [ 0.0000000000000000, -0.0108203500000000, 0.0096726300000000 ] - [ 0.0000000000000000, -0.0108499100000000, 0.0101026500000000 ] - [ 0.0000000000000000, 0.0107898100000000, 0.0101988700000000 ] - [ 0.0000000000000000, 0.0107701100000000, 0.0102272200000000 ] - [ 0.0000000000000000, 0.0107023200000000, 0.0101994500000000 ] - [ 0.0000000000000000, 0.0107506200000000, 0.0102274200000000 ] - [ 0.0000000000000000, -0.0107166400000000, 0.0103247900000000 ] - [ 0.0000000000000000, -0.0108229100000000, 0.0103250700000000 ] - [ 0.0000000000000000, -0.0107916000000000, 0.0101345200000000 ] - [ 0.0000000000000000, -0.0108116700000000, 0.0101342700000000 ] - [ 0.0000000000000000, 0.0077572500000000, 0.0103459600000000 ] - [ 0.0000000000000000, 0.0106671700000000, 0.0102217800000000 ] - [ 0.0000000000000000, 0.0077821800000000, 0.0102675700000000 ] - [ 0.0000000000000000, 0.0107943700000000, 0.0102228000000000 ] - [ -0.0026504800000000, 0.0080975500000000, 0.0026065300000000 ] - [ -0.0049243000000000, 0.0095838400000000, 0.0055492300000000 ] - [ -0.0070051300000000, 0.0101959500000000, 0.0015275600000000 ] - [ -0.0051124700000000, 0.0093435100000000, 0.0055478400000000 ] - [ 0.0050653800000000, 0.0096598300000000, 0.0054680600000000 ] - [ 0.0050613400000000, 0.0094450600000000, 0.0055422300000000 ] - [ 0.0048645800000000, 0.0095675000000000, 0.0055432800000000 ] - [ 0.0049439900000000, 0.0095870300000000, 0.0055735200000000 ] - [ 0.0055909900000000, -0.0090754800000000, 0.0055798000000000 ] - [ 0.0049472100000000, -0.0095937500000000, 0.0056047600000000 ] - [ 0.0050072400000000, -0.0094789400000000, 0.0050531600000000 ] - [ 0.0049860200000000, -0.0095953100000000, 0.0054894500000000 ] - [ -0.0050818900000000, -0.0096013300000000, 0.0062866600000000 ] - [ -0.0054038200000000, -0.0094114400000000, 0.0059176300000000 ] - [ -0.0050720600000000, -0.0095374600000000, 0.0049262400000000 ] - [ -0.0049865300000000, -0.0096056800000000, 0.0052440000000000 ] - [ -0.0050653800000000, 0.0096598300000000, 0.0054680600000000 ] - [ -0.0050613400000000, 0.0094450600000000, 0.0055422300000000 ] - [ -0.0048645800000000, 0.0095675000000000, 0.0055432800000000 ] - [ -0.0049439900000000, 0.0095870300000000, 0.0055735200000000 ] - [ 0.0026504800000000, 0.0080975500000000, 0.0026065300000000 ] - [ 0.0049243000000000, 0.0095838400000000, 0.0055492300000000 ] - [ 0.0070051300000000, 0.0101959500000000, 0.0015275600000000 ] - [ 0.0051124700000000, 0.0093435100000000, 0.0055478400000000 ] - [ 0.0050818900000000, -0.0096013300000000, 0.0062866600000000 ] - [ 0.0054038200000000, -0.0094114400000000, 0.0059176300000000 ] - [ 0.0050720600000000, -0.0095374600000000, 0.0049262400000000 ] - [ 0.0049865300000000, -0.0096056800000000, 0.0052440000000000 ] - [ -0.0055909900000000, -0.0090754800000000, 0.0055798000000000 ] - [ -0.0049472100000000, -0.0095937500000000, 0.0056047600000000 ] - [ -0.0050072400000000, -0.0094789400000000, 0.0050531600000000 ] - [ -0.0049860200000000, -0.0095953100000000, 0.0054894500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0022352600000000, 0.0080029900000000, -0.0062202900000000 ] - [ -0.0024990300000000, 0.0080241600000000, -0.0062289300000000 ] - [ -0.0036293400000000, 0.0084086200000000, -0.0058638500000000 ] - [ -0.0024916200000000, 0.0080116400000000, -0.0062292200000000 ] - [ 0.0026653200000000, 0.0076860000000000, -0.0062575200000000 ] - [ 0.0026037200000000, 0.0079902200000000, -0.0062464900000000 ] - [ 0.0026647800000000, 0.0077348600000000, -0.0060519800000000 ] - [ 0.0026070000000000, 0.0080567400000000, -0.0060212600000000 ] - [ -0.0022115400000000, -0.0079569200000000, -0.0062401300000000 ] - [ -0.0040426800000000, -0.0080240600000000, -0.0065026800000000 ] - [ -0.0024473000000000, -0.0079790200000000, -0.0062414500000000 ] - [ -0.0025184200000000, -0.0080065000000000, -0.0062056900000000 ] - [ 0.0219037300000000, -0.0024701200000000, -0.0025626200000000 ] - [ 0.0027177700000000, -0.0077114100000000, -0.0063568400000000 ] - [ 0.0027342400000000, -0.0079752700000000, -0.0059006300000000 ] - [ 0.0025802600000000, -0.0079643300000000, -0.0062099700000000 ] - [ -0.0026737300000000, 0.0079489500000000, -0.0062271200000000 ] - [ -0.0026297400000000, 0.0079963200000000, -0.0062264100000000 ] - [ -0.0026491100000000, 0.0079713100000000, -0.0062311100000000 ] - [ -0.0026414900000000, 0.0079980200000000, -0.0062303400000000 ] - [ 0.0023578800000000, 0.0079935600000000, -0.0062395500000000 ] - [ 0.0025167200000000, 0.0081059600000000, -0.0062167700000000 ] - [ 0.0022204300000000, 0.0078565700000000, -0.0064024100000000 ] - [ 0.0025098200000000, 0.0080399800000000, -0.0063017800000000 ] - [ -0.0032119300000000, -0.0080753600000000, -0.0063118100000000 ] - [ -0.0027222200000000, -0.0079706100000000, -0.0062319600000000 ] - [ -0.0027240800000000, -0.0079920400000000, -0.0062263900000000 ] - [ -0.0025881100000000, -0.0079707500000000, -0.0062242100000000 ] - [ 0.0023707400000000, -0.0079756500000000, -0.0062295200000000 ] - [ 0.0022394500000000, -0.0081917500000000, -0.0061289000000000 ] - [ 0.0024695600000000, -0.0079539700000000, -0.0062821600000000 ] - [ 0.0025116700000000, -0.0081058300000000, -0.0062569300000000 ] - [ 0.0017548000000000, -0.0066524900000000, -0.0096009200000000 ] - [ 0.0002368300000000, -0.0060235400000000, -0.0086302200000000 ] - [ 0.0004291400000000, -0.0057269100000000, -0.0091442800000000 ] - [ 0.0000270900000000, -0.0058907600000000, -0.0088714900000000 ] - [ -0.0002937400000000, 0.0061247300000000, -0.0089483600000000 ] - [ -0.0000391500000000, 0.0058677300000000, -0.0088761100000000 ] - [ -0.0004444800000000, 0.0061772400000000, -0.0085967900000000 ] - [ -0.0000936900000000, 0.0058348100000000, -0.0086544800000000 ] - [ -0.0003972200000000, -0.0060589500000000, -0.0091089000000000 ] - [ -0.0002646200000000, -0.0056295200000000, -0.0090932300000000 ] - [ -0.0000420300000000, -0.0059397300000000, -0.0087869200000000 ] - [ -0.0000285100000000, -0.0058064800000000, -0.0087529600000000 ] - [ 0.0002596600000000, 0.0066271600000000, -0.0089409500000000 ] - [ 0.0000658900000000, 0.0059975000000000, -0.0088428500000000 ] - [ 0.0003366300000000, 0.0055501400000000, -0.0089600300000000 ] - [ 0.0002627400000000, 0.0059770100000000, -0.0091458900000000 ] - [ 0.0005666600000000, -0.0115002700000000, 0.0078644800000000 ] - [ -0.0000377300000000, -0.0108139000000000, 0.0101667500000000 ] - [ 0.0010709900000000, -0.0117351100000000, 0.0122399400000000 ] - [ -0.0000373500000000, -0.0107640900000000, 0.0103549500000000 ] - [ 0.0036924800000000, 0.0110411900000000, 0.0108318000000000 ] - [ 0.0002611200000000, 0.0108878600000000, 0.0101892000000000 ] - [ 0.0001647400000000, 0.0106243900000000, 0.0102514300000000 ] - [ 0.0000154300000000, 0.0107893700000000, 0.0102285500000000 ] - [ 0.0000150300000000, -0.0107804100000000, 0.0103046600000000 ] - [ 0.0000614800000000, -0.0108078200000000, 0.0103080300000000 ] - [ -0.0000099800000000, -0.0107475800000000, 0.0101865600000000 ] - [ 0.0000657000000000, -0.0108316600000000, 0.0101058300000000 ] - [ 0.0010109400000000, 0.0082655600000000, 0.0103265400000000 ] - [ 0.0011405400000000, 0.0123096000000000, 0.0106508100000000 ] - [ -0.0000811400000000, 0.0105041000000000, 0.0103152400000000 ] - [ -0.0000159400000000, 0.0107635000000000, 0.0102297800000000 ] - [ -0.0397415700000000, 0.0042200500000000, 0.0007380300000000 ] - [ -0.0050831400000000, 0.0095227200000000, 0.0055651800000000 ] - [ -0.0050709500000000, 0.0095948100000000, 0.0054905400000000 ] - [ -0.0050598500000000, 0.0095546000000000, 0.0055394100000000 ] - [ 0.0066211800000000, 0.0127181300000000, 0.0056302000000000 ] - [ 0.0066231900000000, 0.0078647500000000, 0.0052216000000000 ] - [ 0.0049389200000000, 0.0096835600000000, 0.0055735400000000 ] - [ 0.0049391300000000, 0.0095439400000000, 0.0055248600000000 ] - [ 0.0064850900000000, -0.0092327200000000, 0.0087907900000000 ] - [ 0.0049409600000000, -0.0095973100000000, 0.0055879600000000 ] - [ 0.0064870400000000, -0.0088629200000000, 0.0037569600000000 ] - [ 0.0049410600000000, -0.0096160400000000, 0.0054703800000000 ] - [ -0.0051805200000000, -0.0096103100000000, 0.0055661300000000 ] - [ -0.0052874100000000, -0.0095793600000000, 0.0056132900000000 ] - [ -0.0051803100000000, -0.0096225300000000, 0.0055668600000000 ] - [ -0.0052878200000000, -0.0096178900000000, 0.0054577900000000 ] - [ -0.0048392800000000, 0.0094856200000000, 0.0055468200000000 ] - [ -0.0048398400000000, 0.0095787400000000, 0.0055234300000000 ] - [ -0.0048774000000000, 0.0095516800000000, 0.0055463800000000 ] - [ -0.0048776100000000, 0.0095346500000000, 0.0055376900000000 ] - [ 0.0073524300000000, 0.0095679500000000, 0.0054667700000000 ] - [ 0.0053311100000000, 0.0093995700000000, 0.0055937600000000 ] - [ 0.0054150000000000, 0.0097514400000000, 0.0055201000000000 ] - [ 0.0050299400000000, 0.0095180700000000, 0.0055268800000000 ] - [ 0.0051100300000000, -0.0096764900000000, 0.0055101100000000 ] - [ 0.0050700500000000, -0.0095126700000000, 0.0054896000000000 ] - [ 0.0051099300000000, -0.0096445600000000, 0.0055809500000000 ] - [ 0.0050704900000000, -0.0094975300000000, 0.0055979000000000 ] - [ -0.0048934900000000, -0.0095189300000000, 0.0055163400000000 ] - [ -0.0048813900000000, -0.0095668300000000, 0.0055432100000000 ] - [ -0.0048935600000000, -0.0095171400000000, 0.0055905100000000 ] - [ -0.0048812500000000, -0.0095519900000000, 0.0055227800000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0028648200000000, 0.0079751600000000, -0.0062363800000000 ] - [ -0.0026037600000000, 0.0079539900000000, -0.0062305500000000 ] - [ -0.0014755300000000, 0.0075563300000000, -0.0066346600000000 ] - [ -0.0026095600000000, 0.0079668800000000, -0.0062303100000000 ] - [ 0.0024374400000000, 0.0082902100000000, -0.0062200500000000 ] - [ 0.0024972300000000, 0.0079874700000000, -0.0062288000000000 ] - [ 0.0024362200000000, 0.0082428600000000, -0.0064187200000000 ] - [ 0.0024943300000000, 0.0079219100000000, -0.0064543800000000 ] - [ -0.0028870400000000, -0.0080214400000000, -0.0062200500000000 ] - [ -0.0010638500000000, -0.0080212000000000, -0.0059421300000000 ] - [ -0.0026545700000000, -0.0079997500000000, -0.0062187300000000 ] - [ -0.0025842300000000, -0.0079740600000000, -0.0062543200000000 ] - [ -0.0177889800000000, -0.0139619600000000, -0.0102480900000000 ] - [ 0.0023810700000000, -0.0082689500000000, -0.0061175700000000 ] - [ 0.0023676000000000, -0.0080047000000000, -0.0065739700000000 ] - [ 0.0025218700000000, -0.0080156100000000, -0.0062645800000000 ] - [ -0.0024298700000000, 0.0080290600000000, -0.0062323700000000 ] - [ -0.0024729100000000, 0.0079815700000000, -0.0062339200000000 ] - [ -0.0024545500000000, 0.0080067600000000, -0.0062294200000000 ] - [ -0.0024613900000000, 0.0079806100000000, -0.0062289400000000 ] - [ 0.0027440600000000, 0.0079851500000000, -0.0062357800000000 ] - [ 0.0025858000000000, 0.0078725400000000, -0.0062587600000000 ] - [ 0.0028780300000000, 0.0081205600000000, -0.0060781700000000 ] - [ 0.0025892100000000, 0.0079387800000000, -0.0061730500000000 ] - [ -0.0018942800000000, -0.0078965400000000, -0.0061410500000000 ] - [ -0.0023802600000000, -0.0080090000000000, -0.0062277000000000 ] - [ -0.0023807300000000, -0.0079878400000000, -0.0062336600000000 ] - [ -0.0025147400000000, -0.0080091100000000, -0.0062356000000000 ] - [ 0.0027293700000000, -0.0080030700000000, -0.0062464400000000 ] - [ 0.0028589000000000, -0.0077921900000000, -0.0063437800000000 ] - [ 0.0026309800000000, -0.0080245800000000, -0.0061940100000000 ] - [ 0.0025911300000000, -0.0078738700000000, -0.0062186400000000 ] - [ -0.0016931000000000, -0.0052784800000000, -0.0081500200000000 ] - [ -0.0002363700000000, -0.0058363000000000, -0.0090587200000000 ] - [ -0.0004297200000000, -0.0061311800000000, -0.0085444100000000 ] - [ -0.0000262300000000, -0.0059690300000000, -0.0088173000000000 ] - [ 0.0002904200000000, 0.0057368400000000, -0.0087420700000000 ] - [ 0.0000392500000000, 0.0059917300000000, -0.0088130400000000 ] - [ 0.0004472500000000, 0.0056817800000000, -0.0090892200000000 ] - [ 0.0000928600000000, 0.0060251100000000, -0.0090337900000000 ] - [ 0.0003946200000000, -0.0058020200000000, -0.0085805900000000 ] - [ 0.0002608300000000, -0.0062279100000000, -0.0085953800000000 ] - [ 0.0000425900000000, -0.0059198100000000, -0.0089010000000000 ] - [ 0.0000274800000000, -0.0060527300000000, -0.0089352500000000 ] - [ -0.0002582000000000, 0.0052395500000000, -0.0087491100000000 ] - [ -0.0000653800000000, 0.0058623500000000, -0.0088453300000000 ] - [ -0.0003353000000000, 0.0063044400000000, -0.0087261700000000 ] - [ -0.0002632400000000, 0.0058831600000000, -0.0085423300000000 ] - [ -0.0005628400000000, -0.0100627900000000, 0.0125742600000000 ] - [ 0.0000380800000000, -0.0107418200000000, 0.0102951200000000 ] - [ -0.0010779800000000, -0.0098191500000000, 0.0082255900000000 ] - [ 0.0000386000000000, -0.0107916200000000, 0.0101072400000000 ] - [ -0.0037715200000000, 0.0105244700000000, 0.0096324400000000 ] - [ -0.0002603200000000, 0.0106695000000000, 0.0102733800000000 ] - [ -0.0001641100000000, 0.0109315600000000, 0.0102113300000000 ] - [ -0.0000153300000000, 0.0107664300000000, 0.0102334300000000 ] - [ -0.0000148800000000, -0.0107742800000000, 0.0101585000000000 ] - [ -0.0000601400000000, -0.0107494500000000, 0.0101541300000000 ] - [ 0.0000117000000000, -0.0108091800000000, 0.0102750100000000 ] - [ -0.0000649500000000, -0.0107263200000000, 0.0103547300000000 ] - [ -0.0010035600000000, 0.0132654700000000, 0.0101338200000000 ] - [ -0.0011457500000000, 0.0092415000000000, 0.0098101300000000 ] - [ 0.0000816100000000, 0.0110508300000000, 0.0101472500000000 ] - [ 0.0000157500000000, 0.0107945200000000, 0.0102330900000000 ] - [ 0.0307517100000000, 0.0155706600000000, 0.0108060800000000 ] - [ -0.0048923700000000, 0.0096071700000000, 0.0055148400000000 ] - [ -0.0049062500000000, 0.0095350200000000, 0.0055910000000000 ] - [ -0.0049150000000000, 0.0095737900000000, 0.0055404000000000 ] - [ 0.0033470400000000, 0.0063906400000000, 0.0054519600000000 ] - [ 0.0033490100000000, 0.0112697000000000, 0.0058616400000000 ] - [ 0.0050363700000000, 0.0094458600000000, 0.0055090000000000 ] - [ 0.0050364800000000, 0.0095857600000000, 0.0055574800000000 ] - [ 0.0034834200000000, -0.0098999500000000, 0.0022653100000000 ] - [ 0.0050344800000000, -0.0095315600000000, 0.0054930500000000 ] - [ 0.0034854600000000, -0.0102690600000000, 0.0073288900000000 ] - [ 0.0050343200000000, -0.0095128600000000, 0.0056098300000000 ] - [ -0.0047955000000000, -0.0095175800000000, 0.0055143100000000 ] - [ -0.0046872100000000, -0.0095523400000000, 0.0054685100000000 ] - [ -0.0047950400000000, -0.0095063000000000, 0.0055117800000000 ] - [ -0.0046877100000000, -0.0095133700000000, 0.0056115600000000 ] - [ -0.0051334200000000, 0.0096416400000000, 0.0055333100000000 ] - [ -0.0051341200000000, 0.0095503100000000, 0.0055564600000000 ] - [ -0.0050965800000000, 0.0095772200000000, 0.0055333700000000 ] - [ -0.0050965900000000, 0.0095944900000000, 0.0055416000000000 ] - [ 0.0026760000000000, 0.0095607000000000, 0.0056139800000000 ] - [ 0.0046445500000000, 0.0097281900000000, 0.0054885700000000 ] - [ 0.0045635100000000, 0.0093781600000000, 0.0055621700000000 ] - [ 0.0049458000000000, 0.0096104000000000, 0.0055555700000000 ] - [ 0.0048663800000000, -0.0094531300000000, 0.0055705000000000 ] - [ 0.0049049600000000, -0.0096153100000000, 0.0055910400000000 ] - [ 0.0048662400000000, -0.0094849400000000, 0.0055010200000000 ] - [ 0.0049055000000000, -0.0096302600000000, 0.0054839900000000 ] - [ -0.0050797100000000, -0.0096092900000000, 0.0055599800000000 ] - [ -0.0050934200000000, -0.0095609300000000, 0.0055349800000000 ] - [ -0.0050796900000000, -0.0096098300000000, 0.0054892900000000 ] - [ -0.0050929400000000, -0.0095761900000000, 0.0055573700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0025891200000000, 0.0082799800000000, -0.0064258200000000 ] - [ -0.0025476100000000, 0.0078289800000000, -0.0062399400000000 ] - [ -0.0021658400000000, 0.0077733500000000, -0.0048809500000000 ] - [ -0.0025516600000000, 0.0078281300000000, -0.0062242300000000 ] - [ 0.0025170000000000, 0.0079677500000000, -0.0063035500000000 ] - [ 0.0027010500000000, 0.0079390500000000, -0.0061946300000000 ] - [ 0.0025324300000000, 0.0080286200000000, -0.0059465300000000 ] - [ 0.0027026000000000, 0.0078064400000000, -0.0065518700000000 ] - [ -0.0026268100000000, -0.0083348100000000, -0.0065155400000000 ] - [ -0.0026268700000000, 0.0117340700000000, -0.0129450400000000 ] - [ -0.0025794700000000, -0.0080637800000000, -0.0061702200000000 ] - [ -0.0025445700000000, -0.0078024100000000, -0.0064375300000000 ] - [ 0.0108591500000000, -0.0065809400000000, -0.0043264800000000 ] - [ 0.0024242800000000, -0.0085525900000000, -0.0061408700000000 ] - [ 0.0025691000000000, -0.0079747300000000, -0.0062832100000000 ] - [ 0.0025684900000000, -0.0080335700000000, -0.0062595300000000 ] - [ -0.0025089700000000, 0.0080255300000000, -0.0062597900000000 ] - [ -0.0025489600000000, 0.0079277400000000, -0.0062122000000000 ] - [ -0.0025269200000000, 0.0080289300000000, -0.0062178700000000 ] - [ -0.0025410400000000, 0.0079386700000000, -0.0062312600000000 ] - [ 0.0026510600000000, 0.0081053000000000, -0.0062278000000000 ] - [ 0.0025278600000000, 0.0078323400000000, -0.0062578800000000 ] - [ 0.0026343400000000, 0.0081324400000000, -0.0062671700000000 ] - [ 0.0025194500000000, 0.0078607300000000, -0.0062492300000000 ] - [ -0.0025275600000000, -0.0078126100000000, -0.0061242700000000 ] - [ -0.0025362000000000, -0.0080148800000000, -0.0061902600000000 ] - [ -0.0025171500000000, -0.0079749100000000, -0.0062496900000000 ] - [ -0.0025524500000000, -0.0079969200000000, -0.0062237700000000 ] - [ 0.0028223400000000, -0.0082039300000000, -0.0064104700000000 ] - [ 0.0023650500000000, -0.0077275500000000, -0.0061140100000000 ] - [ 0.0025714900000000, -0.0080495900000000, -0.0061892800000000 ] - [ 0.0025154800000000, -0.0078550500000000, -0.0062480500000000 ] - [ -0.0008663700000000, -0.0050044700000000, -0.0075721700000000 ] - [ 0.0004980400000000, -0.0063387600000000, -0.0084607400000000 ] - [ -0.0000762200000000, -0.0060114500000000, -0.0087751800000000 ] - [ -0.0001054600000000, -0.0060304000000000, -0.0089334500000000 ] - [ -0.0000795000000000, 0.0062034700000000, -0.0089079800000000 ] - [ 0.0000705600000000, 0.0057613600000000, -0.0088439500000000 ] - [ -0.0000477800000000, 0.0061406000000000, -0.0090266700000000 ] - [ -0.0001641000000000, 0.0056973300000000, -0.0087472100000000 ] - [ -0.0004416300000000, -0.0063726800000000, -0.0090944000000000 ] - [ 0.0002478500000000, -0.0056373100000000, -0.0086076600000000 ] - [ 0.0000396000000000, -0.0060362000000000, -0.0088281400000000 ] - [ 0.0000277900000000, -0.0057767700000000, -0.0088757800000000 ] - [ -0.0001445100000000, 0.0055571800000000, -0.0089606600000000 ] - [ -0.0002912800000000, 0.0057430700000000, -0.0087263300000000 ] - [ 0.0000346900000000, 0.0065254700000000, -0.0084735500000000 ] - [ 0.0002596400000000, 0.0058741700000000, -0.0093890200000000 ] - [ -0.0006944800000000, -0.0104841700000000, 0.0117049300000000 ] - [ -0.0000490900000000, -0.0106560900000000, 0.0102093600000000 ] - [ -0.0007586900000000, -0.0109243400000000, 0.0095948700000000 ] - [ -0.0000242600000000, -0.0106350500000000, 0.0104495800000000 ] - [ -0.0003977700000000, 0.0110817400000000, 0.0107172800000000 ] - [ 0.0000487500000000, 0.0113526700000000, 0.0101994600000000 ] - [ 0.0000328900000000, 0.0106529600000000, 0.0103135300000000 ] - [ -0.0000216900000000, 0.0108439300000000, 0.0101977500000000 ] - [ 0.0000295200000000, -0.0106744200000000, 0.0103480700000000 ] - [ -0.0000103500000000, -0.0108877500000000, 0.0101337700000000 ] - [ -0.0000132500000000, -0.0107035700000000, 0.0102077200000000 ] - [ 0.0000205700000000, -0.0109150300000000, 0.0102254800000000 ] - [ -0.0019579300000000, 0.0138050200000000, 0.0101891300000000 ] - [ 0.0021151900000000, 0.0146295800000000, 0.0103970900000000 ] - [ 0.0000062700000000, 0.0108395000000000, 0.0102547400000000 ] - [ 0.0001214200000000, 0.0108243600000000, 0.0101870900000000 ] - [ -0.0106466200000000, -0.0300362800000000, 0.0057559400000000 ] - [ -0.0050326200000000, 0.0096832800000000, 0.0055510800000000 ] - [ -0.0049613200000000, 0.0093821700000000, 0.0055817300000000 ] - [ -0.0050000500000000, 0.0096494200000000, 0.0055100900000000 ] - [ 0.0066840200000000, 0.0133771600000000, 0.0052219400000000 ] - [ 0.0017970400000000, 0.0134221200000000, 0.0057956600000000 ] - [ 0.0050114300000000, 0.0095473200000000, 0.0055738000000000 ] - [ 0.0048722400000000, 0.0095467800000000, 0.0055200600000000 ] - [ 0.0056952100000000, -0.0097741200000000, 0.0065584500000000 ] - [ 0.0049393900000000, -0.0093984900000000, 0.0055086100000000 ] - [ 0.0053309600000000, -0.0097746700000000, 0.0056321400000000 ] - [ 0.0049576900000000, -0.0093982700000000, 0.0055882700000000 ] - [ -0.0049324500000000, -0.0094585100000000, 0.0055868000000000 ] - [ -0.0049381800000000, -0.0081122000000000, 0.0038910100000000 ] - [ -0.0049439900000000, -0.0094590000000000, 0.0054712500000000 ] - [ -0.0049772900000000, -0.0081113900000000, 0.0070099100000000 ] - [ -0.0049758600000000, 0.0096518200000000, 0.0055687800000000 ] - [ -0.0050682900000000, 0.0096510500000000, 0.0055231000000000 ] - [ -0.0050200000000000, 0.0095738800000000, 0.0055661400000000 ] - [ -0.0050027200000000, 0.0095736000000000, 0.0055316800000000 ] - [ 0.0049865700000000, 0.0091277600000000, 0.0054388400000000 ] - [ 0.0051559300000000, 0.0102805200000000, 0.0055816700000000 ] - [ 0.0048050600000000, 0.0093610500000000, 0.0056273900000000 ] - [ 0.0050370100000000, 0.0096615400000000, 0.0055576300000000 ] - [ 0.0049112300000000, -0.0094190000000000, 0.0055950900000000 ] - [ 0.0050566700000000, -0.0096808100000000, 0.0054354600000000 ] - [ 0.0048797800000000, -0.0094193600000000, 0.0054604400000000 ] - [ 0.0050416900000000, -0.0096802700000000, 0.0055863500000000 ] - [ -0.0050362800000000, -0.0096179400000000, 0.0055226000000000 ] - [ -0.0050025500000000, -0.0095177200000000, 0.0055192300000000 ] - [ -0.0050347500000000, -0.0096174200000000, 0.0055991400000000 ] - [ -0.0049873300000000, -0.0095177400000000, 0.0055416600000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0025189800000000, 0.0076917100000000, -0.0060331700000000 ] - [ -0.0025615500000000, 0.0081480800000000, -0.0062188100000000 ] - [ -0.0029391500000000, 0.0081809000000000, -0.0076030500000000 ] - [ -0.0025574600000000, 0.0081494800000000, -0.0062330700000000 ] - [ 0.0025917300000000, 0.0080075800000000, -0.0061703600000000 ] - [ 0.0024044500000000, 0.0080393200000000, -0.0062806800000000 ] - [ 0.0025750400000000, 0.0079454500000000, -0.0065286100000000 ] - [ 0.0024067100000000, 0.0081708400000000, -0.0059219300000000 ] - [ -0.0024805800000000, -0.0076440400000000, -0.0059388300000000 ] - [ -0.0024926000000000, -0.0265522500000000, 0.0001150400000000 ] - [ -0.0025292600000000, -0.0079135300000000, -0.0062893700000000 ] - [ -0.0025642600000000, -0.0081744700000000, -0.0060215600000000 ] - [ -0.0058647000000000, -0.0093522100000000, -0.0081902500000000 ] - [ 0.0026812100000000, -0.0074251900000000, -0.0063319200000000 ] - [ 0.0025393300000000, -0.0080028500000000, -0.0061887700000000 ] - [ 0.0025397300000000, -0.0079435400000000, -0.0062145900000000 ] - [ -0.0026007700000000, 0.0079503000000000, -0.0061986000000000 ] - [ -0.0025603600000000, 0.0080493400000000, -0.0062465100000000 ] - [ -0.0025826400000000, 0.0079465100000000, -0.0062410200000000 ] - [ -0.0025683500000000, 0.0080384100000000, -0.0062271000000000 ] - [ 0.0024559700000000, 0.0078711100000000, -0.0062464600000000 ] - [ 0.0025805500000000, 0.0081452500000000, -0.0062162200000000 ] - [ 0.0024732200000000, 0.0078443400000000, -0.0062076900000000 ] - [ 0.0025881200000000, 0.0081165200000000, -0.0062255700000000 ] - [ -0.0025828100000000, -0.0081654300000000, -0.0063335500000000 ] - [ -0.0025733300000000, -0.0079616000000000, -0.0062674100000000 ] - [ -0.0025928800000000, -0.0080030500000000, -0.0062091100000000 ] - [ -0.0025569600000000, -0.0079802200000000, -0.0062351800000000 ] - [ 0.0022801100000000, -0.0077726100000000, -0.0060598800000000 ] - [ 0.0027430900000000, -0.0082508500000000, -0.0063602300000000 ] - [ 0.0025363300000000, -0.0079275900000000, -0.0062858000000000 ] - [ 0.0025927000000000, -0.0081227500000000, -0.0062261800000000 ] - [ 0.0009203200000000, -0.0068757700000000, -0.0101698700000000 ] - [ -0.0004869500000000, -0.0055136600000000, -0.0092261100000000 ] - [ 0.0000742200000000, -0.0058507700000000, -0.0089133000000000 ] - [ 0.0001050100000000, -0.0058297500000000, -0.0087547400000000 ] - [ 0.0000793200000000, 0.0056582400000000, -0.0087800900000000 ] - [ -0.0000709000000000, 0.0061015900000000, -0.0088443800000000 ] - [ 0.0000466300000000, 0.0057224600000000, -0.0086585400000000 ] - [ 0.0001650600000000, 0.0061661600000000, -0.0089431600000000 ] - [ 0.0004438700000000, -0.0054861800000000, -0.0085904800000000 ] - [ -0.0002496600000000, -0.0062222000000000, -0.0090824200000000 ] - [ -0.0000397100000000, -0.0058245300000000, -0.0088605100000000 ] - [ -0.0000285200000000, -0.0060845200000000, -0.0088126200000000 ] - [ 0.0001453100000000, 0.0063067700000000, -0.0087261300000000 ] - [ 0.0002933700000000, 0.0061218200000000, -0.0089643000000000 ] - [ -0.0000361900000000, 0.0053309500000000, -0.0092129700000000 ] - [ -0.0002569600000000, 0.0059914900000000, -0.0082964500000000 ] - [ 0.0006997200000000, -0.0110701200000000, 0.0087475000000000 ] - [ 0.0000474000000000, -0.0109022800000000, 0.0102484300000000 ] - [ 0.0007507600000000, -0.0106211000000000, 0.0108576500000000 ] - [ 0.0000246800000000, -0.0109219900000000, 0.0100090900000000 ] - [ 0.0004107100000000, 0.0104739900000000, 0.0097384500000000 ] - [ -0.0000501000000000, 0.0102032700000000, 0.0102587600000000 ] - [ -0.0000316000000000, 0.0109032700000000, 0.0101435900000000 ] - [ 0.0000218600000000, 0.0107127700000000, 0.0102607300000000 ] - [ -0.0000300400000000, -0.0108819800000000, 0.0101093700000000 ] - [ 0.0000112500000000, -0.0106687100000000, 0.0103251600000000 ] - [ 0.0000142200000000, -0.0108530900000000, 0.0102523200000000 ] - [ -0.0000187500000000, -0.0106408500000000, 0.0102329300000000 ] - [ 0.0019964600000000, 0.0077030600000000, 0.0102656100000000 ] - [ -0.0020663700000000, 0.0069753600000000, 0.0100673500000000 ] - [ -0.0000049300000000, 0.0107188000000000, 0.0102025300000000 ] - [ -0.0001211400000000, 0.0107325500000000, 0.0102725700000000 ] - [ 0.0007002900000000, 0.0479168700000000, 0.0058302300000000 ] - [ -0.0049447400000000, 0.0094449800000000, 0.0055288800000000 ] - [ -0.0050177000000000, 0.0097475900000000, 0.0055005600000000 ] - [ -0.0049773100000000, 0.0094782900000000, 0.0055707100000000 ] - [ 0.0032754700000000, 0.0057154000000000, 0.0058643800000000 ] - [ 0.0081213400000000, 0.0057603600000000, 0.0052934100000000 ] - [ 0.0049662800000000, 0.0095821500000000, 0.0055091500000000 ] - [ 0.0051061500000000, 0.0095814400000000, 0.0055641000000000 ] - [ 0.0042853900000000, -0.0093478400000000, 0.0045283000000000 ] - [ 0.0050394600000000, -0.0097305200000000, 0.0055732200000000 ] - [ 0.0046603800000000, -0.0093484400000000, 0.0054337100000000 ] - [ 0.0050204300000000, -0.0097302500000000, 0.0054928200000000 ] - [ -0.0050456200000000, -0.0096686700000000, 0.0054931600000000 ] - [ -0.0050399100000000, -0.0110017300000000, 0.0071711800000000 ] - [ -0.0050334700000000, -0.0096689500000000, 0.0056086900000000 ] - [ -0.0050010300000000, -0.0110010000000000, 0.0040777000000000 ] - [ -0.0050011300000000, 0.0094767800000000, 0.0055118300000000 ] - [ -0.0049088500000000, 0.0094761400000000, 0.0055577400000000 ] - [ -0.0049568100000000, 0.0095546800000000, 0.0055143000000000 ] - [ -0.0049741600000000, 0.0095543800000000, 0.0055486300000000 ] - [ 0.0049900900000000, 0.0099997300000000, 0.0056438200000000 ] - [ 0.0048237900000000, 0.0088459600000000, 0.0055007200000000 ] - [ 0.0051741900000000, 0.0097670600000000, 0.0054544900000000 ] - [ 0.0049410100000000, 0.0094662800000000, 0.0055255400000000 ] - [ 0.0050675600000000, -0.0097091500000000, 0.0054848400000000 ] - [ 0.0049209400000000, -0.0094467300000000, 0.0056451700000000 ] - [ 0.0050996700000000, -0.0097094200000000, 0.0056228200000000 ] - [ 0.0049357000000000, -0.0094461800000000, 0.0054951000000000 ] - [ -0.0049405500000000, -0.0095087300000000, 0.0055562400000000 ] - [ -0.0049751600000000, -0.0096100700000000, 0.0055594800000000 ] - [ -0.0049416100000000, -0.0095084400000000, 0.0054806800000000 ] - [ -0.0049900500000000, -0.0096099800000000, 0.0055387900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0025155800000000, 0.0081428800000000, -0.0065003500000000 ] - [ -0.0025606500000000, 0.0079631500000000, -0.0062858400000000 ] - [ -0.0029691600000000, 0.0121124000000000, 0.0101045100000000 ] - [ -0.0025534700000000, 0.0080072500000000, -0.0061837200000000 ] - [ 0.0025732700000000, 0.0076792600000000, -0.0063611100000000 ] - [ 0.0023480600000000, 0.0080710000000000, -0.0063321100000000 ] - [ 0.0025793700000000, 0.0083112800000000, -0.0061281500000000 ] - [ 0.0027197500000000, 0.0078198200000000, -0.0061372400000000 ] - [ -0.0025922800000000, -0.0080096600000000, -0.0061664200000000 ] - [ -0.0026487200000000, -0.0131805900000000, -0.0052385100000000 ] - [ -0.0025357100000000, -0.0079317800000000, -0.0062569800000000 ] - [ -0.0025435400000000, -0.0078589200000000, -0.0064772100000000 ] - [ 0.0086253200000000, -0.0060036500000000, -0.0057233900000000 ] - [ 0.0025465400000000, -0.0080205100000000, -0.0062212700000000 ] - [ 0.0023685300000000, -0.0080345900000000, -0.0068517600000000 ] - [ 0.0025527600000000, -0.0079855900000000, -0.0062728300000000 ] - [ -0.0025214100000000, 0.0080000100000000, -0.0062823700000000 ] - [ -0.0025331800000000, 0.0080023100000000, -0.0062833900000000 ] - [ -0.0025558300000000, 0.0080038100000000, -0.0061668500000000 ] - [ -0.0025609600000000, 0.0079642800000000, -0.0061956300000000 ] - [ 0.0027956100000000, 0.0081443300000000, -0.0064263000000000 ] - [ 0.0025652200000000, 0.0079335300000000, -0.0062915800000000 ] - [ 0.0022902500000000, 0.0077716500000000, -0.0059530600000000 ] - [ 0.0025444600000000, 0.0080160200000000, -0.0061597800000000 ] - [ -0.0025692100000000, -0.0078708900000000, -0.0061347800000000 ] - [ -0.0025426400000000, -0.0080144400000000, -0.0062069200000000 ] - [ -0.0025368200000000, -0.0079490300000000, -0.0062744700000000 ] - [ -0.0025454000000000, -0.0079909800000000, -0.0062421600000000 ] - [ 0.0024262200000000, -0.0079691000000000, -0.0062090900000000 ] - [ 0.0025522300000000, -0.0079890100000000, -0.0061649300000000 ] - [ 0.0025077400000000, -0.0079451200000000, -0.0062835100000000 ] - [ 0.0025370600000000, -0.0079928500000000, -0.0062744000000000 ] - [ -0.0002832500000000, -0.0052340400000000, -0.0086596300000000 ] - [ 0.0000192500000000, -0.0059635700000000, -0.0087271200000000 ] - [ 0.0010311300000000, -0.0055303300000000, -0.0097152700000000 ] - [ -0.0001197900000000, -0.0059683300000000, -0.0089806300000000 ] - [ -0.0005299300000000, 0.0062661000000000, -0.0092808000000000 ] - [ -0.0000037000000000, 0.0059295800000000, -0.0089442500000000 ] - [ 0.0001729300000000, 0.0057518800000000, -0.0086616200000000 ] - [ 0.0000095400000000, 0.0059323900000000, -0.0087321100000000 ] - [ 0.0000185400000000, -0.0059216300000000, -0.0087754900000000 ] - [ -0.0001288300000000, -0.0059210100000000, -0.0086443000000000 ] - [ -0.0000133200000000, -0.0059292300000000, -0.0089213800000000 ] - [ 0.0001124700000000, -0.0059974400000000, -0.0090132300000000 ] - [ -0.0003148000000000, 0.0050825000000000, -0.0091943600000000 ] - [ 0.0004063000000000, 0.0061426000000000, -0.0091543600000000 ] - [ 0.0004083200000000, 0.0057122900000000, -0.0082063400000000 ] - [ -0.0001539800000000, 0.0057734700000000, -0.0085740500000000 ] - [ -0.0013071900000000, -0.0102303900000000, 0.0131647600000000 ] - [ -0.0000899700000000, -0.0108357100000000, 0.0102235100000000 ] - [ 0.0021540500000000, -0.0124048700000000, 0.0142472100000000 ] - [ 0.0000707100000000, -0.0107158300000000, 0.0102252400000000 ] - [ -0.0002628100000000, 0.0113021200000000, 0.0101967900000000 ] - [ 0.0000067100000000, 0.0107885600000000, 0.0101677600000000 ] - [ 0.0000261900000000, 0.0108075400000000, 0.0107175800000000 ] - [ -0.0000036100000000, 0.0107694400000000, 0.0102831700000000 ] - [ -0.0000270200000000, -0.0107622800000000, 0.0102305500000000 ] - [ 0.0000841900000000, -0.0108450900000000, 0.0103042000000000 ] - [ 0.0000180300000000, -0.0107985700000000, 0.0101986400000000 ] - [ -0.0000523600000000, -0.0107357000000000, 0.0102285900000000 ] - [ -0.0003282200000000, 0.0113597000000000, 0.0094773500000000 ] - [ 0.0001534000000000, 0.0104362900000000, 0.0098557400000000 ] - [ -0.0000785800000000, 0.0107109100000000, 0.0108460300000000 ] - [ -0.0000127400000000, 0.0107738600000000, 0.0105281300000000 ] - [ -0.0100256400000000, 0.0094424000000000, -0.0296603400000000 ] - [ -0.0049630900000000, 0.0095764300000000, 0.0055103300000000 ] - [ -0.0050390400000000, 0.0096055600000000, 0.0055108100000000 ] - [ -0.0049888100000000, 0.0095342700000000, 0.0055720000000000 ] - [ 0.0053112700000000, 0.0098229700000000, 0.0052786200000000 ] - [ 0.0049050500000000, 0.0092374300000000, 0.0052785000000000 ] - [ 0.0050047500000000, 0.0095428100000000, 0.0057644400000000 ] - [ 0.0049557900000000, 0.0095977400000000, 0.0057644100000000 ] - [ 0.0067623000000000, -0.0096645400000000, 0.0092279800000000 ] - [ 0.0050581100000000, -0.0096127800000000, 0.0055433800000000 ] - [ 0.0016967100000000, -0.0105881100000000, 0.0092706900000000 ] - [ 0.0049412000000000, -0.0095331500000000, 0.0055422400000000 ] - [ -0.0049607800000000, -0.0094961300000000, 0.0055287100000000 ] - [ -0.0050641700000000, -0.0110240900000000, 0.0076015000000000 ] - [ -0.0049619100000000, -0.0096114000000000, 0.0055274400000000 ] - [ -0.0049159100000000, -0.0079081000000000, 0.0076248300000000 ] - [ -0.0050040200000000, 0.0095478900000000, 0.0055181500000000 ] - [ -0.0049811900000000, 0.0095938100000000, 0.0055183200000000 ] - [ -0.0049898800000000, 0.0095566400000000, 0.0055967800000000 ] - [ -0.0049814000000000, 0.0095914100000000, 0.0055964300000000 ] - [ 0.0050619600000000, 0.0094633500000000, 0.0050347000000000 ] - [ 0.0049347000000000, 0.0096049400000000, 0.0054556700000000 ] - [ 0.0050117300000000, 0.0096525300000000, 0.0061534600000000 ] - [ 0.0050029400000000, 0.0095808800000000, 0.0055847500000000 ] - [ 0.0049486400000000, -0.0094836800000000, 0.0055633300000000 ] - [ 0.0049312000000000, -0.0096097300000000, 0.0055696500000000 ] - [ 0.0050179100000000, -0.0096197600000000, 0.0055630100000000 ] - [ 0.0050391400000000, -0.0094592700000000, 0.0055693900000000 ] - [ -0.0049377700000000, -0.0096241100000000, 0.0055895800000000 ] - [ -0.0050057100000000, -0.0095656600000000, 0.0055409300000000 ] - [ -0.0050096200000000, -0.0095474500000000, 0.0055896800000000 ] - [ -0.0049839900000000, -0.0095446200000000, 0.0055419500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0025932200000000, 0.0078332300000000, -0.0059603900000000 ] - [ -0.0025472000000000, 0.0080149900000000, -0.0061744200000000 ] - [ -0.0021488500000000, 0.0040652700000000, -0.0215212500000000 ] - [ -0.0025535300000000, 0.0079710700000000, -0.0062756400000000 ] - [ 0.0025334500000000, 0.0083013800000000, -0.0061146500000000 ] - [ 0.0027589900000000, 0.0079062700000000, -0.0061433100000000 ] - [ 0.0025272400000000, 0.0076655700000000, -0.0063464100000000 ] - [ 0.0023849800000000, 0.0081589400000000, -0.0063372900000000 ] - [ -0.0025146500000000, -0.0079688600000000, -0.0062942400000000 ] - [ -0.0024601300000000, -0.0027562900000000, -0.0071656300000000 ] - [ -0.0025711900000000, -0.0080466700000000, -0.0062025200000000 ] - [ -0.0025646400000000, -0.0081191100000000, -0.0059804600000000 ] - [ -0.0035538700000000, -0.0099966100000000, -0.0066976800000000 ] - [ 0.0025598600000000, -0.0079568000000000, -0.0062548100000000 ] - [ 0.0027363200000000, -0.0079456300000000, -0.0056242400000000 ] - [ 0.0025547200000000, -0.0079944100000000, -0.0062017100000000 ] - [ -0.0025868500000000, 0.0079779100000000, -0.0061772300000000 ] - [ -0.0025744000000000, 0.0079749000000000, -0.0061765200000000 ] - [ -0.0025522800000000, 0.0079740200000000, -0.0062929300000000 ] - [ -0.0025467700000000, 0.0080140900000000, -0.0062642200000000 ] - [ 0.0023072900000000, 0.0078308200000000, -0.0060496500000000 ] - [ 0.0025417400000000, 0.0080444700000000, -0.0061842500000000 ] - [ 0.0028144900000000, 0.0082060000000000, -0.0065219400000000 ] - [ 0.0025606600000000, 0.0079622300000000, -0.0063152100000000 ] - [ -0.0025397900000000, -0.0081079900000000, -0.0063250300000000 ] - [ -0.0025652200000000, -0.0079649300000000, -0.0062531100000000 ] - [ -0.0025727200000000, -0.0080299100000000, -0.0061847900000000 ] - [ -0.0025630500000000, -0.0079888300000000, -0.0062176500000000 ] - [ 0.0026789000000000, -0.0080089200000000, -0.0062667600000000 ] - [ 0.0025540100000000, -0.0079917600000000, -0.0063110900000000 ] - [ 0.0025977900000000, -0.0080332300000000, -0.0061917700000000 ] - [ 0.0025699900000000, -0.0079874500000000, -0.0062005700000000 ] - [ 0.0003277700000000, -0.0066774200000000, -0.0090281000000000 ] - [ -0.0000201600000000, -0.0058954100000000, -0.0089651300000000 ] - [ -0.0010191500000000, -0.0063303300000000, -0.0079707200000000 ] - [ 0.0001200900000000, -0.0058929600000000, -0.0087074900000000 ] - [ 0.0005326500000000, 0.0055909400000000, -0.0084065100000000 ] - [ 0.0000036200000000, 0.0059321400000000, -0.0087452200000000 ] - [ -0.0001752500000000, 0.0061107000000000, -0.0090256800000000 ] - [ -0.0000096100000000, 0.0059292600000000, -0.0089563500000000 ] - [ -0.0000197800000000, -0.0059388500000000, -0.0089159500000000 ] - [ 0.0001276400000000, -0.0059389100000000, -0.0090486900000000 ] - [ 0.0000136000000000, -0.0059308400000000, -0.0087665900000000 ] - [ -0.0001129300000000, -0.0058654500000000, -0.0086751900000000 ] - [ 0.0003199700000000, 0.0067860800000000, -0.0084962600000000 ] - [ -0.0004088200000000, 0.0057164900000000, -0.0085333200000000 ] - [ -0.0004037300000000, 0.0061381800000000, -0.0094928800000000 ] - [ 0.0001562500000000, 0.0060904600000000, -0.0091141900000000 ] - [ 0.0013334300000000, -0.0113333400000000, 0.0072570700000000 ] - [ 0.0000910400000000, -0.0107244400000000, 0.0102394900000000 ] - [ -0.0021128500000000, -0.0091691200000000, 0.0062691400000000 ] - [ -0.0000700700000000, -0.0108445400000000, 0.0102367400000000 ] - [ 0.0002714800000000, 0.0102581400000000, 0.0102700900000000 ] - [ -0.0000040100000000, 0.0107717200000000, 0.0102950900000000 ] - [ -0.0000268400000000, 0.0107553500000000, 0.0097431400000000 ] - [ 0.0000037900000000, 0.0107911200000000, 0.0101793900000000 ] - [ 0.0000267200000000, -0.0107979600000000, 0.0102326700000000 ] - [ -0.0000835000000000, -0.0107133600000000, 0.0101590600000000 ] - [ -0.0000162700000000, -0.0107619200000000, 0.0102633800000000 ] - [ 0.0000544000000000, -0.0108243100000000, 0.0102333200000000 ] - [ 0.0003313900000000, 0.0102002700000000, 0.0109792400000000 ] - [ -0.0001604100000000, 0.0111115000000000, 0.0106082300000000 ] - [ 0.0000765500000000, 0.0108451400000000, 0.0096170100000000 ] - [ 0.0000139200000000, 0.0107888300000000, 0.0099340300000000 ] - [ 0.0000394200000000, 0.0095235700000000, 0.0395669200000000 ] - [ -0.0050133600000000, 0.0095531400000000, 0.0055705100000000 ] - [ -0.0049382700000000, 0.0095236100000000, 0.0055711100000000 ] - [ -0.0049876900000000, 0.0095942300000000, 0.0055079700000000 ] - [ 0.0046711700000000, 0.0093196900000000, 0.0058046500000000 ] - [ 0.0050835200000000, 0.0098784100000000, 0.0058046200000000 ] - [ 0.0049722900000000, 0.0095859100000000, 0.0053175900000000 ] - [ 0.0050204000000000, 0.0095320500000000, 0.0053174300000000 ] - [ 0.0031898600000000, -0.0094655800000000, 0.0018187300000000 ] - [ 0.0049186100000000, -0.0095164300000000, 0.0055383100000000 ] - [ 0.0082223300000000, -0.0085572800000000, 0.0018613900000000 ] - [ 0.0050361500000000, -0.0095970100000000, 0.0055377000000000 ] - [ -0.0050161800000000, -0.0096329100000000, 0.0055516400000000 ] - [ -0.0049109600000000, -0.0080911100000000, 0.0034588100000000 ] - [ -0.0050142400000000, -0.0095168900000000, 0.0055505800000000 ] - [ -0.0050608400000000, -0.0111877400000000, 0.0034823200000000 ] - [ -0.0049713300000000, 0.0095813400000000, 0.0055622000000000 ] - [ -0.0049947000000000, 0.0095357900000000, 0.0055621600000000 ] - [ -0.0049858600000000, 0.0095724400000000, 0.0054828800000000 ] - [ -0.0049944600000000, 0.0095384900000000, 0.0054828800000000 ] - [ 0.0049150700000000, 0.0096668400000000, 0.0060459400000000 ] - [ 0.0050402200000000, 0.0095231300000000, 0.0056258600000000 ] - [ 0.0049694800000000, 0.0094790200000000, 0.0049274500000000 ] - [ 0.0049743600000000, 0.0095482000000000, 0.0054977900000000 ] - [ 0.0050286500000000, -0.0096456900000000, 0.0055175900000000 ] - [ 0.0050455900000000, -0.0095179800000000, 0.0055118300000000 ] - [ 0.0049580700000000, -0.0095085100000000, 0.0055171700000000 ] - [ 0.0049379300000000, -0.0096682100000000, 0.0055115300000000 ] - [ -0.0050389300000000, -0.0095049700000000, 0.0054889000000000 ] - [ -0.0049711400000000, -0.0095624900000000, 0.0055376000000000 ] - [ -0.0049659500000000, -0.0095804800000000, 0.0054887700000000 ] - [ -0.0049921700000000, -0.0095834500000000, 0.0055377300000000 ]