# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4c44eb8a-ec01-4d42-9fcd-3f89a6c97950/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 Sm2S3 / Pnma (62) / materials id 1403](https://mdr.nims.go.jp/datasets/3d34a19d-c750-4552-8992-466bc220eca5) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.308502980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.945015629999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.249635220000000 ] # c points: - symbol: S # 1 coordinates: [ 0.874681500000000, 0.750000000000000, 0.067274600000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.125318500000000, 0.250000000000000, 0.932725400000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.374681500000000, 0.750000000000000, 0.432725400000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.625318500000000, 0.250000000000000, 0.567274600000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.646236840000000, 0.750000000000000, 0.281129670000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.353763160000000, 0.250000000000000, 0.718870330000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.146236840000000, 0.750000000000000, 0.218870330000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.853763160000000, 0.250000000000000, 0.781129670000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.993899450000000, 0.250000000000000, 0.390302080000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.006100550000000, 0.750000000000000, 0.609697920000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.493899450000000, 0.250000000000000, 0.109697920000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.506100550000000, 0.750000000000000, 0.890302080000000 ] mass: 32.065000 - symbol: Sm # 13 coordinates: [ 0.642272960000000, 0.750000000000000, 0.704194260000000 ] mass: 150.360000 - symbol: Sm # 14 coordinates: [ 0.357727040000000, 0.250000000000000, 0.295805740000000 ] mass: 150.360000 - symbol: Sm # 15 coordinates: [ 0.142272960000000, 0.750000000000000, 0.795805740000000 ] mass: 150.360000 - symbol: Sm # 16 coordinates: [ 0.857727040000000, 0.250000000000000, 0.204194260000000 ] mass: 150.360000 - symbol: Sm # 17 coordinates: [ 0.265595630000000, 0.750000000000000, 0.043684820000000 ] mass: 150.360000 - symbol: Sm # 18 coordinates: [ 0.734404370000000, 0.250000000000000, 0.956315180000000 ] mass: 150.360000 - symbol: Sm # 19 coordinates: [ 0.765595630000000, 0.750000000000000, 0.456315180000000 ] mass: 150.360000 - symbol: Sm # 20 coordinates: [ 0.234404370000000, 0.250000000000000, 0.543684820000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.136826926490492, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.253484420288596, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.065575339053913 ] # c*unit_cell: lattice: - [ 7.308502980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.945015630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.249635220000000 ] # c points: - symbol: S # 1 coordinates: [ 0.874681500000000, 0.750000000000000, 0.067274600000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.125318500000000, 0.250000000000000, 0.932725400000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.374681500000000, 0.750000000000000, 0.432725400000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.625318500000000, 0.250000000000000, 0.567274600000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.646236840000000, 0.750000000000000, 0.281129670000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.353763160000000, 0.250000000000000, 0.718870330000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.146236840000000, 0.750000000000000, 0.218870330000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.853763160000000, 0.250000000000000, 0.781129670000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.993899450000000, 0.250000000000000, 0.390302080000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.006100550000000, 0.750000000000000, 0.609697920000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.493899450000000, 0.250000000000000, 0.109697920000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.506100550000000, 0.750000000000000, 0.890302080000000 ] mass: 32.065000 reduced_to: 12 - symbol: Sm # 13 coordinates: [ 0.642272960000000, 0.750000000000000, 0.704194260000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 14 coordinates: [ 0.357727040000000, 0.250000000000000, 0.295805740000000 ] mass: 150.360000 reduced_to: 14 - symbol: Sm # 15 coordinates: [ 0.142272960000000, 0.750000000000000, 0.795805740000000 ] mass: 150.360000 reduced_to: 15 - symbol: Sm # 16 coordinates: [ 0.857727040000000, 0.250000000000000, 0.204194260000000 ] mass: 150.360000 reduced_to: 16 - symbol: Sm # 17 coordinates: [ 0.265595630000000, 0.750000000000000, 0.043684820000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 18 coordinates: [ 0.734404370000000, 0.250000000000000, 0.956315180000000 ] mass: 150.360000 reduced_to: 18 - symbol: Sm # 19 coordinates: [ 0.765595630000000, 0.750000000000000, 0.456315180000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 20 coordinates: [ 0.234404370000000, 0.250000000000000, 0.543684820000000 ] mass: 150.360000 reduced_to: 20supercell: lattice: - [ 14.617005960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.835046889999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.249635220000000 ] # c points: - symbol: S # 1 coordinates: [ 0.437340750000000, 0.250000000000000, 0.067274600000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.937340750000000, 0.250000000000000, 0.067274600000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.437340750000000, 0.583333333333333, 0.067274600000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.937340750000000, 0.583333333333333, 0.067274600000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.437340750000000, 0.916666666666667, 0.067274600000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.937340750000000, 0.916666666666667, 0.067274600000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.062659250000000, 0.083333333333333, 0.932725400000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.562659250000000, 0.083333333333333, 0.932725400000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.062659250000000, 0.416666666666667, 0.932725400000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 10 coordinates: [ 0.562659250000000, 0.416666666666667, 0.932725400000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 11 coordinates: [ 0.062659250000000, 0.750000000000000, 0.932725400000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.562659250000000, 0.750000000000000, 0.932725400000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 13 coordinates: [ 0.187340750000000, 0.250000000000000, 0.432725400000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.687340750000000, 0.250000000000000, 0.432725400000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.187340750000000, 0.583333333333333, 0.432725400000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.687340750000000, 0.583333333333333, 0.432725400000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.187340750000000, 0.916666666666667, 0.432725400000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 18 coordinates: [ 0.687340750000000, 0.916666666666667, 0.432725400000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 19 coordinates: [ 0.312659250000000, 0.083333333333333, 0.567274600000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.812659250000000, 0.083333333333333, 0.567274600000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.312659250000000, 0.416666666666667, 0.567274600000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 22 coordinates: [ 0.812659250000000, 0.416666666666667, 0.567274600000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 23 coordinates: [ 0.312659250000000, 0.750000000000000, 0.567274600000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 24 coordinates: [ 0.812659250000000, 0.750000000000000, 0.567274600000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 25 coordinates: [ 0.323118420000000, 0.250000000000000, 0.281129670000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.823118420000000, 0.250000000000000, 0.281129670000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.323118420000000, 0.583333333333333, 0.281129670000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.823118420000000, 0.583333333333333, 0.281129670000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.323118420000000, 0.916666666666667, 0.281129670000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.823118420000000, 0.916666666666667, 0.281129670000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.176881580000000, 0.083333333333333, 0.718870330000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.676881580000000, 0.083333333333333, 0.718870330000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.176881580000000, 0.416666666666667, 0.718870330000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 34 coordinates: [ 0.676881580000000, 0.416666666666667, 0.718870330000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 35 coordinates: [ 0.176881580000000, 0.750000000000000, 0.718870330000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 36 coordinates: [ 0.676881580000000, 0.750000000000000, 0.718870330000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 37 coordinates: [ 0.073118420000000, 0.250000000000000, 0.218870330000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.573118420000000, 0.250000000000000, 0.218870330000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.073118420000000, 0.583333333333333, 0.218870330000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.573118420000000, 0.583333333333333, 0.218870330000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.073118420000000, 0.916666666666667, 0.218870330000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 42 coordinates: [ 0.573118420000000, 0.916666666666667, 0.218870330000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 43 coordinates: [ 0.426881580000000, 0.083333333333333, 0.781129670000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.926881580000000, 0.083333333333333, 0.781129670000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.426881580000000, 0.416666666666667, 0.781129670000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 46 coordinates: [ 0.926881580000000, 0.416666666666667, 0.781129670000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 47 coordinates: [ 0.426881580000000, 0.750000000000000, 0.781129670000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 48 coordinates: [ 0.926881580000000, 0.750000000000000, 0.781129670000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 49 coordinates: [ 0.496949725000000, 0.083333333333333, 0.390302080000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.996949725000000, 0.083333333333333, 0.390302080000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.496949725000000, 0.416666666666667, 0.390302080000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.996949725000000, 0.416666666666667, 0.390302080000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.496949725000000, 0.750000000000000, 0.390302080000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.996949725000000, 0.750000000000000, 0.390302080000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.003050275000000, 0.250000000000000, 0.609697920000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.503050275000000, 0.250000000000000, 0.609697920000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.003050275000000, 0.583333333333333, 0.609697920000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.503050275000000, 0.583333333333333, 0.609697920000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 59 coordinates: [ 0.003050275000000, 0.916666666666667, 0.609697920000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 60 coordinates: [ 0.503050275000000, 0.916666666666667, 0.609697920000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 61 coordinates: [ 0.246949725000000, 0.083333333333333, 0.109697920000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.746949725000000, 0.083333333333333, 0.109697920000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.246949725000000, 0.416666666666667, 0.109697920000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.746949725000000, 0.416666666666667, 0.109697920000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.246949725000000, 0.750000000000000, 0.109697920000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 66 coordinates: [ 0.746949725000000, 0.750000000000000, 0.109697920000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 67 coordinates: [ 0.253050275000000, 0.250000000000000, 0.890302080000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.753050275000000, 0.250000000000000, 0.890302080000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.253050275000000, 0.583333333333333, 0.890302080000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 70 coordinates: [ 0.753050275000000, 0.583333333333333, 0.890302080000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 71 coordinates: [ 0.253050275000000, 0.916666666666667, 0.890302080000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 72 coordinates: [ 0.753050275000000, 0.916666666666667, 0.890302080000000 ] mass: 32.065000 reduced_to: 67 - symbol: Sm # 73 coordinates: [ 0.321136480000000, 0.250000000000000, 0.704194260000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 74 coordinates: [ 0.821136480000000, 0.250000000000000, 0.704194260000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 75 coordinates: [ 0.321136480000000, 0.583333333333333, 0.704194260000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 76 coordinates: [ 0.821136480000000, 0.583333333333333, 0.704194260000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 77 coordinates: [ 0.321136480000000, 0.916666666666667, 0.704194260000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 78 coordinates: [ 0.821136480000000, 0.916666666666667, 0.704194260000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 79 coordinates: [ 0.178863520000000, 0.083333333333333, 0.295805740000000 ] mass: 150.360000 reduced_to: 79 - symbol: Sm # 80 coordinates: [ 0.678863520000000, 0.083333333333333, 0.295805740000000 ] mass: 150.360000 reduced_to: 79 - symbol: Sm # 81 coordinates: [ 0.178863520000000, 0.416666666666667, 0.295805740000000 ] mass: 150.360000 reduced_to: 79 - symbol: Sm # 82 coordinates: [ 0.678863520000000, 0.416666666666667, 0.295805740000000 ] mass: 150.360000 reduced_to: 79 - symbol: Sm # 83 coordinates: [ 0.178863520000000, 0.750000000000000, 0.295805740000000 ] mass: 150.360000 reduced_to: 79 - symbol: Sm # 84 coordinates: [ 0.678863520000000, 0.750000000000000, 0.295805740000000 ] mass: 150.360000 reduced_to: 79 - symbol: Sm # 85 coordinates: [ 0.071136480000000, 0.250000000000000, 0.795805740000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 86 coordinates: [ 0.571136480000000, 0.250000000000000, 0.795805740000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 87 coordinates: [ 0.071136480000000, 0.583333333333333, 0.795805740000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 88 coordinates: [ 0.571136480000000, 0.583333333333333, 0.795805740000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 89 coordinates: [ 0.071136480000000, 0.916666666666667, 0.795805740000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 90 coordinates: [ 0.571136480000000, 0.916666666666667, 0.795805740000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 91 coordinates: [ 0.428863520000000, 0.083333333333333, 0.204194260000000 ] mass: 150.360000 reduced_to: 91 - symbol: Sm # 92 coordinates: [ 0.928863520000000, 0.083333333333333, 0.204194260000000 ] mass: 150.360000 reduced_to: 91 - symbol: Sm # 93 coordinates: [ 0.428863520000000, 0.416666666666667, 0.204194260000000 ] mass: 150.360000 reduced_to: 91 - symbol: Sm # 94 coordinates: [ 0.928863520000000, 0.416666666666667, 0.204194260000000 ] mass: 150.360000 reduced_to: 91 - symbol: Sm # 95 coordinates: [ 0.428863520000000, 0.750000000000000, 0.204194260000000 ] mass: 150.360000 reduced_to: 91 - symbol: Sm # 96 coordinates: [ 0.928863520000000, 0.750000000000000, 0.204194260000000 ] mass: 150.360000 reduced_to: 91 - symbol: Sm # 97 coordinates: [ 0.132797815000000, 0.250000000000000, 0.043684820000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 98 coordinates: [ 0.632797815000000, 0.250000000000000, 0.043684820000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 99 coordinates: [ 0.132797815000000, 0.583333333333333, 0.043684820000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 100 coordinates: [ 0.632797815000000, 0.583333333333333, 0.043684820000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 101 coordinates: [ 0.132797815000000, 0.916666666666667, 0.043684820000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 102 coordinates: [ 0.632797815000000, 0.916666666666667, 0.043684820000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 103 coordinates: [ 0.367202185000000, 0.083333333333333, 0.956315180000000 ] mass: 150.360000 reduced_to: 103 - symbol: Sm # 104 coordinates: [ 0.867202185000000, 0.083333333333333, 0.956315180000000 ] mass: 150.360000 reduced_to: 103 - symbol: Sm # 105 coordinates: [ 0.367202185000000, 0.416666666666667, 0.956315180000000 ] mass: 150.360000 reduced_to: 103 - symbol: Sm # 106 coordinates: [ 0.867202185000000, 0.416666666666667, 0.956315180000000 ] mass: 150.360000 reduced_to: 103 - symbol: Sm # 107 coordinates: [ 0.367202185000000, 0.750000000000000, 0.956315180000000 ] mass: 150.360000 reduced_to: 103 - symbol: Sm # 108 coordinates: [ 0.867202185000000, 0.750000000000000, 0.956315180000000 ] mass: 150.360000 reduced_to: 103 - symbol: Sm # 109 coordinates: [ 0.382797815000000, 0.250000000000000, 0.456315180000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 110 coordinates: [ 0.882797815000000, 0.250000000000000, 0.456315180000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 111 coordinates: [ 0.382797815000000, 0.583333333333333, 0.456315180000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 112 coordinates: [ 0.882797815000000, 0.583333333333333, 0.456315180000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 113 coordinates: [ 0.382797815000000, 0.916666666666667, 0.456315180000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 114 coordinates: [ 0.882797815000000, 0.916666666666667, 0.456315180000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 115 coordinates: [ 0.117202185000000, 0.083333333333333, 0.543684820000000 ] mass: 150.360000 reduced_to: 115 - symbol: Sm # 116 coordinates: [ 0.617202185000000, 0.083333333333333, 0.543684820000000 ] mass: 150.360000 reduced_to: 115 - symbol: Sm # 117 coordinates: [ 0.117202185000000, 0.416666666666667, 0.543684820000000 ] mass: 150.360000 reduced_to: 115 - symbol: Sm # 118 coordinates: [ 0.617202185000000, 0.416666666666667, 0.543684820000000 ] mass: 150.360000 reduced_to: 115 - symbol: Sm # 119 coordinates: [ 0.117202185000000, 0.750000000000000, 0.543684820000000 ] mass: 150.360000 reduced_to: 115 - symbol: Sm # 120 coordinates: [ 0.617202185000000, 0.750000000000000, 0.543684820000000 ] mass: 150.360000 reduced_to: 115born_effective_charge:- # 1 (S) - [ -2.075512590000000, 0.000000000000000, -0.244341260000000 ] - [ 0.000000000000000, -3.098195360000000, 0.000000000000000 ] - [ -0.383278590000000, 0.000000000000000, -2.923188940000000 ]- # 2 (S) - [ -2.075512590000000, 0.000000000000000, -0.244341260000000 ] - [ 0.000000000000000, -3.098195360000000, 0.000000000000000 ] - [ -0.383278590000000, 0.000000000000000, -2.923188940000000 ]- # 3 (S) - [ -2.075512590000000, 0.000000000000000, 0.244341260000000 ] - [ 0.000000000000000, -3.098195360000000, 0.000000000000000 ] - [ 0.383278590000000, 0.000000000000000, -2.923188940000000 ]- # 4 (S) - [ -2.075512590000000, 0.000000000000000, 0.244341260000000 ] - [ 0.000000000000000, -3.098195360000000, 0.000000000000000 ] - [ 0.383278590000000, 0.000000000000000, -2.923188940000000 ]- # 5 (S) - [ -2.586864330000000, 0.000000000000000, 0.323834450000000 ] - [ 0.000000000000000, -3.161220240000000, 0.000000000000000 ] - [ 0.426560130000000, 0.000000000000000, -2.209110730000000 ]- # 6 (S) - [ -2.586864330000000, 0.000000000000000, 0.323834450000000 ] - [ 0.000000000000000, -3.161220240000000, 0.000000000000000 ] - [ 0.426560130000000, 0.000000000000000, -2.209110730000000 ]- # 7 (S) - [ -2.586864330000000, 0.000000000000000, -0.323834450000000 ] - [ 0.000000000000000, -3.161220240000000, 0.000000000000000 ] - [ -0.426560130000000, 0.000000000000000, -2.209110730000000 ]- # 8 (S) - [ -2.586864330000000, 0.000000000000000, -0.323834450000000 ] - [ 0.000000000000000, -3.161220240000000, 0.000000000000000 ] - [ -0.426560130000000, 0.000000000000000, -2.209110730000000 ]- # 9 (S) - [ -2.876408670000000, 0.000000000000000, -0.054725820000000 ] - [ 0.000000000000000, -2.260052120000000, 0.000000000000000 ] - [ 0.465960860000000, 0.000000000000000, -2.977767680000000 ]- # 10 (S) - [ -2.876408670000000, 0.000000000000000, -0.054725820000000 ] - [ 0.000000000000000, -2.260052120000000, 0.000000000000000 ] - [ 0.465960860000000, 0.000000000000000, -2.977767680000000 ]- # 11 (S) - [ -2.876408670000000, 0.000000000000000, 0.054725820000000 ] - [ 0.000000000000000, -2.260052120000000, 0.000000000000000 ] - [ -0.465960860000000, 0.000000000000000, -2.977767680000000 ]- # 12 (S) - [ -2.876408670000000, 0.000000000000000, 0.054725820000000 ] - [ 0.000000000000000, -2.260052120000000, 0.000000000000000 ] - [ -0.465960860000000, 0.000000000000000, -2.977767680000000 ]- # 13 (Sm) - [ 3.671025980000000, 0.000000000000000, 0.023117550000000 ] - [ 0.000000000000000, 4.582664940000000, 0.000000000000000 ] - [ -0.152186290000000, 0.000000000000000, 3.975937900000000 ]- # 14 (Sm) - [ 3.671025980000000, 0.000000000000000, 0.023117550000000 ] - [ 0.000000000000000, 4.582664940000000, 0.000000000000000 ] - [ -0.152186290000000, 0.000000000000000, 3.975937900000000 ]- # 15 (Sm) - [ 3.671025980000000, 0.000000000000000, -0.023117550000000 ] - [ 0.000000000000000, 4.582664940000000, 0.000000000000000 ] - [ 0.152186290000000, 0.000000000000000, 3.975937900000000 ]- # 16 (Sm) - [ 3.671025980000000, 0.000000000000000, -0.023117550000000 ] - [ 0.000000000000000, 4.582664940000000, 0.000000000000000 ] - [ 0.152186290000000, 0.000000000000000, 3.975937900000000 ]- # 17 (Sm) - [ 3.867759610000000, 0.000000000000000, -0.136302190000000 ] - [ 0.000000000000000, 3.936802770000000, 0.000000000000000 ] - [ 0.362410330000000, 0.000000000000000, 4.134129440000000 ]- # 18 (Sm) - [ 3.867759610000000, 0.000000000000000, -0.136302190000000 ] - [ 0.000000000000000, 3.936802770000000, 0.000000000000000 ] - [ 0.362410330000000, 0.000000000000000, 4.134129440000000 ]- # 19 (Sm) - [ 3.867759610000000, 0.000000000000000, 0.136302190000000 ] - [ 0.000000000000000, 3.936802770000000, 0.000000000000000 ] - [ -0.362410330000000, 0.000000000000000, 4.134129440000000 ]- # 20 (Sm) - [ 3.867759610000000, 0.000000000000000, 0.136302190000000 ] - [ 0.000000000000000, 3.936802770000000, 0.000000000000000 ] - [ -0.362410330000000, 0.000000000000000, 4.134129440000000 ]dielectric_constant: - [ 8.486413100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.731113369999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.326983800000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0600609500000000, 0.0000000000000000, -0.0113783000000000 ] - [ 0.0005785700000000, 0.0000000000000000, 0.0015151000000000 ] - [ -0.0005169800000000, -0.0002101700000000, 0.0009478500000000 ] - [ 0.0005325300000000, 0.0001493900000000, 0.0014795700000000 ] - [ -0.0005169800000000, 0.0002101700000000, 0.0009478500000000 ] - [ 0.0005325300000000, -0.0001493900000000, 0.0014795700000000 ] - [ 0.0003327400000000, 0.0000980000000000, -0.0013350700000000 ] - [ -0.0002961300000000, -0.0037168000000000, -0.0051168700000000 ] - [ 0.0003327400000000, -0.0000980000000000, -0.0013350700000000 ] - [ -0.0002961300000000, 0.0037168000000000, -0.0051168700000000 ] - [ 0.0005177800000000, 0.0000000000000000, -0.0011515700000000 ] - [ -0.0003393400000000, 0.0000000000000000, -0.0015404700000000 ] - [ 0.0004219400000000, 0.0000000000000000, -0.0019858500000000 ] - [ 0.0004193600000000, 0.0000000000000000, -0.0004452400000000 ] - [ 0.0000651900000000, -0.0000803300000000, -0.0015542100000000 ] - [ 0.0000639500000000, 0.0001495800000000, -0.0012750700000000 ] - [ 0.0000651900000000, 0.0000803300000000, -0.0015542100000000 ] - [ 0.0000639500000000, -0.0001495800000000, -0.0012750700000000 ] - [ -0.0001918200000000, 0.0000685400000000, 0.0016050800000000 ] - [ 0.0000359400000000, -0.0001841600000000, 0.0014962900000000 ] - [ -0.0001918200000000, -0.0000685400000000, 0.0016050800000000 ] - [ 0.0000359400000000, 0.0001841600000000, 0.0014962900000000 ] - [ -0.0001935700000000, 0.0000000000000000, 0.0016477500000000 ] - [ 0.0000295400000000, 0.0000000000000000, 0.0015290100000000 ] - [ -0.0047348300000000, 0.0000000000000000, 0.0090921100000000 ] - [ -0.0045610300000000, 0.0000000000000000, 0.0121318900000000 ] - [ -0.0056008000000000, 0.0003163500000000, 0.0120615100000000 ] - [ -0.0046127000000000, 0.0003223600000000, 0.0121131400000000 ] - [ -0.0056008000000000, -0.0003163500000000, 0.0120615100000000 ] - [ -0.0046127000000000, -0.0003223600000000, 0.0121131400000000 ] - [ 0.0050719700000000, 0.0002790900000000, -0.0117059200000000 ] - [ 0.0050426400000000, -0.0001249000000000, -0.0122441900000000 ] - [ 0.0050719700000000, -0.0002790900000000, -0.0117059200000000 ] - [ 0.0050426400000000, 0.0001249000000000, -0.0122441900000000 ] - [ 0.0050732300000000, 0.0000000000000000, -0.0118471100000000 ] - [ 0.0052006000000000, 0.0000000000000000, -0.0120792300000000 ] - [ -0.0046450400000000, 0.0000000000000000, -0.0121456100000000 ] - [ 0.0028277800000000, 0.0000000000000000, 0.0001361900000000 ] - [ -0.0044488300000000, -0.0004717400000000, -0.0122428100000000 ] - [ -0.0055404500000000, 0.0003895100000000, -0.0120257900000000 ] - [ -0.0044488300000000, 0.0004717400000000, -0.0122428100000000 ] - [ -0.0055404500000000, -0.0003895100000000, -0.0120257900000000 ] - [ 0.0043431400000000, -0.0000313600000000, 0.0125266300000000 ] - [ 0.0054950200000000, -0.0000485500000000, 0.0120059300000000 ] - [ 0.0043431400000000, 0.0000313600000000, 0.0125266300000000 ] - [ 0.0054950200000000, 0.0000485500000000, 0.0120059300000000 ] - [ 0.0047065400000000, 0.0000000000000000, 0.0119895500000000 ] - [ 0.0053772000000000, 0.0000000000000000, 0.0121048800000000 ] - [ 0.0018298300000000, 0.0000211300000000, 0.0032923100000000 ] - [ 0.0027445700000000, -0.0000209400000000, 0.0034069900000000 ] - [ 0.0018298300000000, -0.0000211300000000, 0.0032923100000000 ] - [ 0.0027445700000000, 0.0000209400000000, 0.0034069900000000 ] - [ 0.0021907600000000, 0.0000000000000000, 0.0034417300000000 ] - [ 0.0026978200000000, 0.0000000000000000, 0.0033147300000000 ] - [ -0.0020293500000000, 0.0000000000000000, -0.0032789300000000 ] - [ -0.0028484700000000, 0.0000000000000000, -0.0033657700000000 ] - [ -0.0021237100000000, -0.0000269500000000, -0.0033046500000000 ] - [ -0.0027269800000000, 0.0000148800000000, -0.0033410900000000 ] - [ -0.0021237100000000, 0.0000269500000000, -0.0033046500000000 ] - [ -0.0027269800000000, -0.0000148800000000, -0.0033410900000000 ] - [ 0.0084727500000000, 0.0043527000000000, -0.0050980000000000 ] - [ 0.0036194900000000, -0.0019355500000000, -0.0026459400000000 ] - [ 0.0084727500000000, -0.0043527000000000, -0.0050980000000000 ] - [ 0.0036194900000000, 0.0019355500000000, -0.0026459400000000 ] - [ 0.0020946700000000, 0.0000000000000000, -0.0035987700000000 ] - [ 0.0026632900000000, 0.0000000000000000, -0.0033785400000000 ] - [ 0.0003444600000000, 0.0000000000000000, 0.0070329500000000 ] - [ -0.0014122900000000, 0.0000000000000000, 0.0016180200000000 ] - [ -0.0013917800000000, -0.0010170500000000, 0.0039766900000000 ] - [ -0.0021085300000000, 0.0001933400000000, 0.0032945600000000 ] - [ -0.0013917800000000, 0.0010170500000000, 0.0039766900000000 ] - [ -0.0021085300000000, -0.0001933400000000, 0.0032945600000000 ] - [ -0.0052157000000000, 0.0000000000000000, -0.0053105100000000 ] - [ -0.0063084300000000, 0.0000000000000000, -0.0040773200000000 ] - [ -0.0055431900000000, 0.0001388800000000, -0.0047853400000000 ] - [ -0.0061676000000000, -0.0000991100000000, -0.0044582500000000 ] - [ -0.0055431900000000, -0.0001388800000000, -0.0047853400000000 ] - [ -0.0061676000000000, 0.0000991100000000, -0.0044582500000000 ] - [ 0.0053696700000000, -0.0002003700000000, 0.0055890100000000 ] - [ 0.0050263100000000, 0.0017952500000000, 0.0035059300000000 ] - [ 0.0053696700000000, 0.0002003700000000, 0.0055890100000000 ] - [ 0.0050263100000000, -0.0017952500000000, 0.0035059300000000 ] - [ 0.0060996600000000, 0.0000000000000000, 0.0047507400000000 ] - [ 0.0059193400000000, 0.0000000000000000, 0.0043600400000000 ] - [ -0.0070378300000000, 0.0000000000000000, 0.0039974200000000 ] - [ -0.0053115300000000, 0.0000000000000000, 0.0051601000000000 ] - [ -0.0062948500000000, -0.0000089400000000, 0.0041075200000000 ] - [ -0.0054834200000000, -0.0003863200000000, 0.0050307500000000 ] - [ -0.0062948500000000, 0.0000089400000000, 0.0041075200000000 ] - [ -0.0054834200000000, 0.0003863200000000, 0.0050307500000000 ] - [ 0.0100657500000000, 0.0003263800000000, -0.0033509100000000 ] - [ 0.0048815600000000, 0.0001086300000000, -0.0045764000000000 ] - [ 0.0100657500000000, -0.0003263800000000, -0.0033509100000000 ] - [ 0.0048815600000000, -0.0001086300000000, -0.0045764000000000 ] - [ 0.0062044000000000, 0.0000000000000000, -0.0042662100000000 ] - [ 0.0052849000000000, 0.0000000000000000, -0.0043900100000000 ] - [ 0.0022439300000000, 0.0000000000000000, 0.0063015600000000 ] - [ 0.0247246300000000, 0.0000000000000000, 0.0056265800000000 ] - [ 0.0029898000000000, 0.0010627900000000, 0.0059229500000000 ] - [ 0.0043591200000000, -0.0010000100000000, 0.0064176300000000 ] - [ 0.0029898000000000, -0.0010627900000000, 0.0059229500000000 ] - [ 0.0043591200000000, 0.0010000100000000, 0.0064176300000000 ] - [ 0.0008959100000000, 0.0040289800000000, -0.0024936100000000 ] - [ -0.0049978100000000, 0.0002427600000000, -0.0061619600000000 ] - [ 0.0008959100000000, -0.0040289800000000, -0.0024936100000000 ] - [ -0.0049978100000000, -0.0002427600000000, -0.0061619600000000 ] - [ -0.0031543000000000, 0.0000000000000000, -0.0062107900000000 ] - [ -0.0045384100000000, 0.0000000000000000, -0.0064214700000000 ] - [ 0.0046026400000000, 0.0000000000000000, -0.0060490000000000 ] - [ 0.0033934200000000, 0.0000000000000000, -0.0066521700000000 ] - [ 0.0042425700000000, -0.0000009600000000, -0.0064792400000000 ] - [ 0.0036659900000000, -0.0000663000000000, -0.0065511500000000 ] - [ 0.0042425700000000, 0.0000009600000000, -0.0064792400000000 ] - [ 0.0036659900000000, 0.0000663000000000, -0.0065511500000000 ] - [ -0.0042092900000000, -0.0001350900000000, 0.0063269100000000 ] - [ -0.0035656100000000, 0.0001669500000000, 0.0062177500000000 ] - [ -0.0042092900000000, 0.0001350900000000, 0.0063269100000000 ] - [ -0.0035656100000000, -0.0001669500000000, 0.0062177500000000 ] - [ -0.0040664700000000, 0.0000000000000000, 0.0063275200000000 ] - [ -0.0038108000000000, 0.0000000000000000, 0.0063379600000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0589324200000000, 0.0000000000000000, 0.0146137900000000 ] - [ -0.0004137000000000, 0.0000000000000000, 0.0014766700000000 ] - [ 0.0006734600000000, 0.0002060900000000, 0.0020466500000000 ] - [ -0.0003708900000000, -0.0001483800000000, 0.0015118600000000 ] - [ 0.0006734600000000, -0.0002060900000000, 0.0020466500000000 ] - [ -0.0003708900000000, 0.0001483800000000, 0.0015118600000000 ] - [ -0.0004885100000000, -0.0000968400000000, -0.0016532600000000 ] - [ 0.0001347600000000, 0.0036946700000000, 0.0021173900000000 ] - [ -0.0004885100000000, 0.0000968400000000, -0.0016532600000000 ] - [ 0.0001347600000000, -0.0036946700000000, 0.0021173900000000 ] - [ -0.0006737300000000, 0.0000000000000000, -0.0018389600000000 ] - [ 0.0001779100000000, 0.0000000000000000, -0.0014510700000000 ] - [ -0.0002569300000000, 0.0000000000000000, -0.0010129700000000 ] - [ -0.0002597200000000, 0.0000000000000000, -0.0025408300000000 ] - [ 0.0000956700000000, 0.0000798100000000, -0.0014391300000000 ] - [ 0.0000944300000000, -0.0001492400000000, -0.0017157700000000 ] - [ 0.0000956700000000, -0.0000798100000000, -0.0014391300000000 ] - [ 0.0000944300000000, 0.0001492400000000, -0.0017157700000000 ] - [ 0.0000328500000000, -0.0000683100000000, 0.0013836200000000 ] - [ -0.0001956600000000, 0.0001826500000000, 0.0014945700000000 ] - [ 0.0000328500000000, 0.0000683100000000, 0.0013836200000000 ] - [ -0.0001956600000000, -0.0001826500000000, 0.0014945700000000 ] - [ 0.0000348700000000, 0.0000000000000000, 0.0013417200000000 ] - [ -0.0001883700000000, 0.0000000000000000, 0.0014615400000000 ] - [ -0.0054638700000000, 0.0000000000000000, 0.0149304800000000 ] - [ -0.0056520300000000, 0.0000000000000000, 0.0118970800000000 ] - [ -0.0046047100000000, -0.0003265200000000, 0.0119610800000000 ] - [ -0.0056001100000000, -0.0003206300000000, 0.0119159800000000 ] - [ -0.0046047100000000, 0.0003265200000000, 0.0119610800000000 ] - [ -0.0056001100000000, 0.0003206300000000, 0.0119159800000000 ] - [ 0.0051421700000000, -0.0002820000000000, -0.0123231400000000 ] - [ 0.0051693900000000, 0.0001239600000000, -0.0117819800000000 ] - [ 0.0051421700000000, 0.0002820000000000, -0.0123231400000000 ] - [ 0.0051693900000000, -0.0001239600000000, -0.0117819800000000 ] - [ 0.0051403700000000, 0.0000000000000000, -0.0121791600000000 ] - [ 0.0050134800000000, 0.0000000000000000, -0.0119488100000000 ] - [ -0.0055640600000000, 0.0000000000000000, -0.0118799700000000 ] - [ -0.0130032100000000, 0.0000000000000000, -0.0240441600000000 ] - [ -0.0057636700000000, 0.0004717200000000, -0.0117820100000000 ] - [ -0.0046822300000000, -0.0003947800000000, -0.0120020400000000 ] - [ -0.0057636700000000, -0.0004717200000000, -0.0117820100000000 ] - [ -0.0046822300000000, 0.0003947800000000, -0.0120020400000000 ] - [ 0.0058687600000000, 0.0000317700000000, 0.0115005800000000 ] - [ 0.0047211100000000, 0.0000467800000000, 0.0120203300000000 ] - [ 0.0058687600000000, -0.0000317700000000, 0.0115005800000000 ] - [ 0.0047211100000000, -0.0000467800000000, 0.0120203300000000 ] - [ 0.0055065800000000, 0.0000000000000000, 0.0120367900000000 ] - [ 0.0048377200000000, 0.0000000000000000, 0.0119217800000000 ] - [ 0.0030113500000000, -0.0000203600000000, 0.0034690100000000 ] - [ 0.0021034900000000, 0.0000209200000000, 0.0033650500000000 ] - [ 0.0030113500000000, 0.0000203600000000, 0.0034690100000000 ] - [ 0.0021034900000000, -0.0000209200000000, 0.0033650500000000 ] - [ 0.0026534000000000, 0.0000000000000000, 0.0033281600000000 ] - [ 0.0021502000000000, 0.0000000000000000, 0.0034579900000000 ] - [ -0.0028137800000000, 0.0000000000000000, -0.0034954300000000 ] - [ -0.0019977200000000, 0.0000000000000000, -0.0034088700000000 ] - [ -0.0027203500000000, 0.0000271000000000, -0.0034682600000000 ] - [ -0.0021208900000000, -0.0000148800000000, -0.0034323500000000 ] - [ -0.0027203500000000, -0.0000271000000000, -0.0034682600000000 ] - [ -0.0021208900000000, 0.0000148800000000, -0.0034323500000000 ] - [ -0.0036807400000000, -0.0044164100000000, -0.0016426300000000 ] - [ 0.0012334200000000, 0.0019170300000000, -0.0041117400000000 ] - [ -0.0036807400000000, 0.0044164100000000, -0.0016426300000000 ] - [ 0.0012334200000000, -0.0019170300000000, -0.0041117400000000 ] - [ 0.0027525300000000, 0.0000000000000000, -0.0031712000000000 ] - [ 0.0021821900000000, 0.0000000000000000, -0.0033921300000000 ] - [ -0.0052135500000000, 0.0000000000000000, -0.0003011800000000 ] - [ -0.0034226600000000, 0.0000000000000000, 0.0051283000000000 ] - [ -0.0034429400000000, 0.0010098000000000, 0.0028005000000000 ] - [ -0.0027359500000000, -0.0001912900000000, 0.0034759000000000 ] - [ -0.0034429400000000, -0.0010098000000000, 0.0028005000000000 ] - [ -0.0027359500000000, 0.0001912900000000, 0.0034759000000000 ] - [ -0.0065873800000000, 0.0000000000000000, -0.0036330700000000 ] - [ -0.0054919200000000, 0.0000000000000000, -0.0048650500000000 ] - [ -0.0062544800000000, -0.0001397400000000, -0.0041630900000000 ] - [ -0.0056317200000000, 0.0000985400000000, -0.0044894200000000 ] - [ -0.0062544800000000, 0.0001397400000000, -0.0041630900000000 ] - [ -0.0056317200000000, -0.0000985400000000, -0.0044894200000000 ] - [ 0.0064187000000000, 0.0001943800000000, 0.0033590400000000 ] - [ 0.0067747900000000, -0.0017942100000000, 0.0054401300000000 ] - [ 0.0064187000000000, -0.0001943800000000, 0.0033590400000000 ] - [ 0.0067747900000000, 0.0017942100000000, 0.0054401300000000 ] - [ 0.0056930000000000, 0.0000000000000000, 0.0041974000000000 ] - [ 0.0058839200000000, 0.0000000000000000, 0.0045896100000000 ] - [ -0.0047578200000000, 0.0000000000000000, 0.0049516100000000 ] - [ -0.0064846800000000, 0.0000000000000000, 0.0037885600000000 ] - [ -0.0055061400000000, 0.0000065800000000, 0.0048397200000000 ] - [ -0.0063148900000000, 0.0003887900000000, 0.0039209700000000 ] - [ -0.0055061400000000, -0.0000065800000000, 0.0048397200000000 ] - [ -0.0063148900000000, -0.0003887900000000, 0.0039209700000000 ] - [ 0.0017604600000000, -0.0003240300000000, -0.0056179500000000 ] - [ 0.0069107500000000, -0.0001093100000000, -0.0043747400000000 ] - [ 0.0017604600000000, 0.0003240300000000, -0.0056179500000000 ] - [ 0.0069107500000000, 0.0001093100000000, -0.0043747400000000 ] - [ 0.0055960000000000, 0.0000000000000000, -0.0046872700000000 ] - [ 0.0065124100000000, 0.0000000000000000, -0.0045585800000000 ] - [ 0.0056795700000000, 0.0000000000000000, 0.0065079500000000 ] - [ -0.0155658900000000, 0.0000000000000000, 0.0070222700000000 ] - [ 0.0049409000000000, -0.0010577600000000, 0.0069012600000000 ] - [ 0.0035841600000000, 0.0009892300000000, 0.0064060300000000 ] - [ 0.0049409000000000, 0.0010577600000000, 0.0069012600000000 ] - [ 0.0035841600000000, -0.0009892300000000, 0.0064060300000000 ] - [ -0.0087851300000000, -0.0040832900000000, -0.0104047400000000 ] - [ -0.0029499900000000, -0.0002396200000000, -0.0066610000000000 ] - [ -0.0087851300000000, 0.0040832900000000, -0.0104047400000000 ] - [ -0.0029499900000000, 0.0002396200000000, -0.0066610000000000 ] - [ -0.0047839900000000, 0.0000000000000000, -0.0066139200000000 ] - [ -0.0034038400000000, 0.0000000000000000, -0.0064020000000000 ] - [ 0.0033376200000000, 0.0000000000000000, -0.0067635000000000 ] - [ 0.0045426800000000, 0.0000000000000000, -0.0061725100000000 ] - [ 0.0036962500000000, 0.0000016500000000, -0.0063397900000000 ] - [ 0.0042721500000000, 0.0000660400000000, -0.0062730400000000 ] - [ 0.0036962500000000, -0.0000016500000000, -0.0063397900000000 ] - [ 0.0042721500000000, -0.0000660400000000, -0.0062730400000000 ] - [ -0.0037333000000000, 0.0001333900000000, 0.0065008700000000 ] - [ -0.0043696200000000, -0.0001651900000000, 0.0066075800000000 ] - [ -0.0037333000000000, -0.0001333900000000, 0.0065008700000000 ] - [ -0.0043696200000000, 0.0001651900000000, 0.0066075800000000 ] - [ -0.0038753700000000, 0.0000000000000000, 0.0064973800000000 ] - [ -0.0041268200000000, 0.0000000000000000, 0.0064874900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004500700000000, -0.0721219000000000, 0.0016834900000000 ] - [ 0.0000794100000000, -0.0000474900000000, 0.0014952300000000 ] - [ 0.0002876200000000, 0.0056325000000000, 0.0017719400000000 ] - [ -0.0000699600000000, 0.0001007000000000, 0.0014166100000000 ] - [ -0.0001284200000000, 0.0055789300000000, 0.0012194200000000 ] - [ 0.0002280700000000, 0.0001023400000000, 0.0015724200000000 ] - [ 0.0000175500000000, -0.0002833900000000, -0.0013770500000000 ] - [ -0.0037749200000000, 0.0032464700000000, 0.0042700400000000 ] - [ -0.0001774700000000, -0.0002875700000000, -0.0016182300000000 ] - [ 0.0036359700000000, 0.0032286800000000, -0.0072989100000000 ] - [ -0.0000816500000000, 0.0012613400000000, -0.0014961000000000 ] - [ -0.0000777800000000, 0.0010568800000000, -0.0014974700000000 ] - [ 0.0000778000000000, -0.0002756800000000, -0.0014934300000000 ] - [ 0.0000798100000000, -0.0002756600000000, -0.0014949000000000 ] - [ -0.0000704100000000, 0.0000667900000000, -0.0012473800000000 ] - [ 0.0001603500000000, 0.0000668500000000, -0.0014500100000000 ] - [ 0.0002282500000000, 0.0000672400000000, -0.0017415800000000 ] - [ 0.0000001800000000, 0.0000670600000000, -0.0015385000000000 ] - [ -0.0000118800000000, -0.0001095100000000, 0.0015852700000000 ] - [ -0.0002630000000000, -0.0000380800000000, 0.0017356800000000 ] - [ -0.0001488300000000, -0.0001104600000000, 0.0014098600000000 ] - [ 0.0001037200000000, -0.0000378200000000, 0.0012567800000000 ] - [ -0.0000801200000000, 0.0004966300000000, 0.0014964900000000 ] - [ -0.0000792900000000, 0.0001581600000000, 0.0014958600000000 ] - [ -0.0051099500000000, -0.0026836900000000, 0.0120123700000000 ] - [ -0.0051044400000000, -0.0001118100000000, 0.0120133500000000 ] - [ -0.0065554200000000, 0.0022146500000000, 0.0128159400000000 ] - [ -0.0051175800000000, 0.0000023600000000, 0.0120125000000000 ] - [ -0.0036621100000000, 0.0022096700000000, 0.0112163900000000 ] - [ -0.0050908500000000, 0.0000049000000000, 0.0120139100000000 ] - [ 0.0051170000000000, -0.0002612100000000, -0.0120005300000000 ] - [ 0.0048870200000000, -0.0001965500000000, -0.0115030100000000 ] - [ 0.0050952600000000, -0.0002683300000000, -0.0120222300000000 ] - [ 0.0053276800000000, -0.0001974300000000, -0.0125239300000000 ] - [ 0.0051052300000000, 0.0004751500000000, -0.0120134500000000 ] - [ 0.0051073800000000, 0.0005172500000000, -0.0120138000000000 ] - [ -0.0051069500000000, -0.0006463500000000, -0.0120145900000000 ] - [ -0.0051121800000000, -0.0051719100000000, -0.0120305000000000 ] - [ -0.0054661500000000, 0.0006254400000000, -0.0117502300000000 ] - [ -0.0040060800000000, 0.0008595000000000, -0.0115448700000000 ] - [ -0.0047477800000000, 0.0006256200000000, -0.0122780100000000 ] - [ -0.0061924800000000, 0.0008557100000000, -0.0124824100000000 ] - [ 0.0046755400000000, -0.0005073900000000, 0.0132519600000000 ] - [ 0.0051606600000000, -0.0000827100000000, 0.0120853200000000 ] - [ 0.0055422800000000, -0.0005141600000000, 0.0107774600000000 ] - [ 0.0050519100000000, -0.0000841800000000, 0.0119425500000000 ] - [ 0.0051066800000000, 0.0006599200000000, 0.0120132500000000 ] - [ 0.0051060900000000, 0.0001991000000000, 0.0120133300000000 ] - [ 0.0019547200000000, -0.0003213700000000, 0.0020924100000000 ] - [ 0.0024703900000000, -0.0000345700000000, 0.0034076000000000 ] - [ 0.0028908800000000, -0.0003236500000000, 0.0046945000000000 ] - [ 0.0023719400000000, -0.0000341600000000, 0.0033664200000000 ] - [ 0.0024210400000000, 0.0003991500000000, 0.0033887600000000 ] - [ 0.0024202200000000, 0.0001181100000000, 0.0033873800000000 ] - [ -0.0024214900000000, -0.0001588600000000, -0.0033843600000000 ] - [ -0.0024206500000000, -0.0003184300000000, -0.0033853700000000 ] - [ -0.0024291300000000, 0.0000496400000000, -0.0034051500000000 ] - [ -0.0023403400000000, 0.0001111300000000, -0.0035385000000000 ] - [ -0.0024136800000000, 0.0000516500000000, -0.0033661600000000 ] - [ -0.0025015700000000, 0.0001113600000000, -0.0032324200000000 ] - [ 0.0086791200000000, 0.0017310100000000, -0.0045947300000000 ] - [ 0.0022786000000000, -0.0005739300000000, -0.0033856900000000 ] - [ -0.0038653700000000, 0.0017239300000000, -0.0021821200000000 ] - [ 0.0025549000000000, -0.0005864900000000, -0.0033988100000000 ] - [ 0.0024171400000000, 0.0007015600000000, -0.0033881600000000 ] - [ 0.0024203800000000, 0.0005302100000000, -0.0033890300000000 ] - [ -0.0023918900000000, -0.0022655200000000, 0.0034141300000000 ] - [ -0.0024253300000000, -0.0002141500000000, 0.0033933300000000 ] - [ -0.0057611300000000, 0.0039202100000000, 0.0020106600000000 ] - [ -0.0019943100000000, 0.0002663900000000, 0.0033443200000000 ] - [ 0.0009102200000000, 0.0039003200000000, 0.0047657300000000 ] - [ -0.0028521200000000, 0.0002700700000000, 0.0034303800000000 ] - [ -0.0058915700000000, 0.0010446000000000, -0.0044828500000000 ] - [ -0.0058969300000000, 0.0003585100000000, -0.0044772300000000 ] - [ -0.0058051100000000, -0.0005263300000000, -0.0037882900000000 ] - [ -0.0060568700000000, -0.0002220800000000, -0.0043023300000000 ] - [ -0.0059866900000000, -0.0005302900000000, -0.0051625300000000 ] - [ -0.0057368000000000, -0.0002230600000000, -0.0046499800000000 ] - [ 0.0055577000000000, 0.0005987100000000, 0.0055635800000000 ] - [ 0.0063361700000000, 0.0005113600000000, 0.0047631500000000 ] - [ 0.0062409600000000, 0.0005974200000000, 0.0033879500000000 ] - [ 0.0054445500000000, 0.0005143100000000, 0.0041836600000000 ] - [ 0.0058984700000000, -0.0011579100000000, 0.0044751000000000 ] - [ 0.0058929300000000, -0.0008915800000000, 0.0044738100000000 ] - [ -0.0059046000000000, 0.0002723600000000, 0.0044707100000000 ] - [ -0.0058924100000000, 0.0029762200000000, 0.0044649900000000 ] - [ -0.0052594900000000, -0.0000453500000000, 0.0048919600000000 ] - [ -0.0060824700000000, -0.0015023900000000, 0.0054813800000000 ] - [ -0.0065328500000000, -0.0000490000000000, 0.0040592200000000 ] - [ -0.0057135000000000, -0.0015086200000000, 0.0034634600000000 ] - [ 0.0049678200000000, 0.0093608600000000, -0.0085199000000000 ] - [ 0.0058365600000000, 0.0001400600000000, -0.0044224800000000 ] - [ 0.0067999400000000, 0.0096593300000000, -0.0000507600000000 ] - [ 0.0059596800000000, 0.0001405300000000, -0.0045232100000000 ] - [ 0.0058953400000000, -0.0030012600000000, -0.0044804300000000 ] - [ 0.0058963800000000, -0.0003427800000000, -0.0044737500000000 ] - [ 0.0039620100000000, 0.0024783500000000, 0.0064177700000000 ] - [ 0.0039645400000000, 0.0056783300000000, 0.0064241200000000 ] - [ 0.0053008400000000, -0.0013655500000000, 0.0067323000000000 ] - [ 0.0025960100000000, -0.0010307300000000, 0.0061010100000000 ] - [ 0.0026417200000000, -0.0013690800000000, 0.0060883300000000 ] - [ 0.0053370800000000, -0.0010417500000000, 0.0067353700000000 ] - [ -0.0009054000000000, 0.0144779800000000, 0.0037263900000000 ] - [ -0.0038574000000000, 0.0001433600000000, -0.0063980800000000 ] - [ -0.0073619500000000, 0.0150255400000000, -0.0171071600000000 ] - [ -0.0040776000000000, 0.0001451100000000, -0.0064213700000000 ] - [ -0.0039692900000000, -0.0040559800000000, -0.0064053000000000 ] - [ -0.0039682700000000, -0.0003393200000000, -0.0064087000000000 ] - [ 0.0039693900000000, 0.0006154200000000, -0.0064127800000000 ] - [ 0.0039679400000000, 0.0001937100000000, -0.0064105400000000 ] - [ 0.0039910400000000, -0.0003745000000000, -0.0067716700000000 ] - [ 0.0039140900000000, -0.0001192000000000, -0.0063532900000000 ] - [ 0.0039482500000000, -0.0003736000000000, -0.0060533700000000 ] - [ 0.0040220500000000, -0.0001194000000000, -0.0064678200000000 ] - [ -0.0040739900000000, 0.0001633700000000, 0.0064454800000000 ] - [ -0.0038322100000000, 0.0001580400000000, 0.0063994100000000 ] - [ -0.0038613300000000, 0.0001637300000000, 0.0063693300000000 ] - [ -0.0041067800000000, 0.0001582300000000, 0.0064162600000000 ] - [ -0.0039673400000000, -0.0002285900000000, 0.0064087900000000 ] - [ -0.0039689600000000, -0.0002773100000000, 0.0064088800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0127802000000000, 0.0000000000000000, -0.0782507800000000 ] - [ 0.0000973300000000, 0.0000000000000000, 0.0011660800000000 ] - [ -0.0004679700000000, -0.0002821200000000, -0.0006046800000000 ] - [ 0.0000620800000000, 0.0000768900000000, 0.0010265100000000 ] - [ -0.0004679700000000, 0.0002821200000000, -0.0006046800000000 ] - [ 0.0000620800000000, -0.0000768900000000, 0.0010265100000000 ] - [ 0.0000790200000000, 0.0001197800000000, -0.0017404400000000 ] - [ -0.0036740100000000, 0.0057577900000000, 0.0015539100000000 ] - [ 0.0000790200000000, -0.0001197800000000, -0.0017404400000000 ] - [ -0.0036740100000000, -0.0057577900000000, 0.0015539100000000 ] - [ 0.0002642000000000, 0.0000000000000000, -0.0017209800000000 ] - [ -0.0001241800000000, 0.0000000000000000, -0.0016707300000000 ] - [ -0.0009698900000000, 0.0000000000000000, -0.0000076500000000 ] - [ 0.0005648700000000, 0.0000000000000000, -0.0000051500000000 ] - [ -0.0001406700000000, 0.0000446400000000, -0.0010717100000000 ] - [ 0.0001371800000000, 0.0002466100000000, -0.0010711500000000 ] - [ -0.0001406700000000, -0.0000446400000000, -0.0010717100000000 ] - [ 0.0001371800000000, -0.0002466100000000, -0.0010711500000000 ] - [ -0.0001896900000000, -0.0000877700000000, 0.0022448300000000 ] - [ -0.0000807600000000, -0.0002402300000000, 0.0018112300000000 ] - [ -0.0001896900000000, 0.0000877700000000, 0.0022448300000000 ] - [ -0.0000807600000000, 0.0002402300000000, 0.0018112300000000 ] - [ -0.0002320600000000, 0.0000000000000000, 0.0020995700000000 ] - [ -0.0001134300000000, 0.0000000000000000, 0.0018125100000000 ] - [ -0.0082731100000000, 0.0000000000000000, 0.0181896400000000 ] - [ -0.0042750000000000, 0.0000000000000000, 0.0119716800000000 ] - [ -0.0069482800000000, 0.0020037900000000, 0.0125482200000000 ] - [ -0.0046571300000000, 0.0002097200000000, 0.0119136900000000 ] - [ -0.0069482800000000, -0.0020037900000000, 0.0125482200000000 ] - [ -0.0046571300000000, -0.0002097200000000, 0.0119136900000000 ] - [ 0.0050768300000000, 0.0002017600000000, -0.0115573300000000 ] - [ 0.0048985300000000, -0.0000501900000000, -0.0115205000000000 ] - [ 0.0050768300000000, -0.0002017600000000, -0.0115573300000000 ] - [ 0.0048985300000000, 0.0000501900000000, -0.0115205000000000 ] - [ 0.0051701900000000, 0.0000000000000000, -0.0115385100000000 ] - [ 0.0048266700000000, 0.0000000000000000, -0.0116854200000000 ] - [ -0.0052321900000000, 0.0000000000000000, -0.0123574000000000 ] - [ 0.0086757900000000, 0.0000000000000000, 0.0004913600000000 ] - [ -0.0052979500000000, 0.0001174900000000, -0.0123598800000000 ] - [ -0.0044106000000000, 0.0012450800000000, -0.0124425000000000 ] - [ -0.0052979500000000, -0.0001174900000000, -0.0123598800000000 ] - [ -0.0044106000000000, -0.0012450800000000, -0.0124425000000000 ] - [ 0.0048027300000000, 0.0001017100000000, 0.0131224700000000 ] - [ 0.0051958000000000, -0.0000434100000000, 0.0120252400000000 ] - [ 0.0048027300000000, -0.0001017100000000, 0.0131224700000000 ] - [ 0.0051958000000000, 0.0000434100000000, 0.0120252400000000 ] - [ 0.0051347700000000, 0.0000000000000000, 0.0121332800000000 ] - [ 0.0051107900000000, 0.0000000000000000, 0.0120898000000000 ] - [ 0.0027105400000000, -0.0001348100000000, 0.0046828000000000 ] - [ 0.0024213600000000, -0.0001279000000000, 0.0034861100000000 ] - [ 0.0027105400000000, 0.0001348100000000, 0.0046828000000000 ] - [ 0.0024213600000000, 0.0001279000000000, 0.0034861100000000 ] - [ 0.0023962900000000, 0.0000000000000000, 0.0038132800000000 ] - [ 0.0024056900000000, 0.0000000000000000, 0.0035116100000000 ] - [ -0.0026202600000000, 0.0000000000000000, -0.0026975900000000 ] - [ -0.0025457000000000, 0.0000000000000000, -0.0023207100000000 ] - [ -0.0024826800000000, 0.0000411200000000, -0.0029080900000000 ] - [ -0.0025649000000000, 0.0000104700000000, -0.0026222800000000 ] - [ -0.0024826800000000, -0.0000411200000000, -0.0029080900000000 ] - [ -0.0025649000000000, -0.0000104700000000, -0.0026222800000000 ] - [ 0.0014710300000000, -0.0001763000000000, -0.0055660100000000 ] - [ 0.0024171500000000, 0.0001447600000000, -0.0043741700000000 ] - [ 0.0014710300000000, 0.0001763000000000, -0.0055660100000000 ] - [ 0.0024171500000000, -0.0001447600000000, -0.0043741700000000 ] - [ 0.0023432500000000, 0.0000000000000000, -0.0041488600000000 ] - [ 0.0023150700000000, 0.0000000000000000, -0.0039893600000000 ] - [ 0.0019075200000000, 0.0000000000000000, 0.0058703700000000 ] - [ -0.0025987400000000, 0.0000000000000000, 0.0032531400000000 ] - [ 0.0004921200000000, -0.0023015000000000, 0.0044801300000000 ] - [ -0.0031607500000000, -0.0002578400000000, 0.0032987300000000 ] - [ 0.0004921200000000, 0.0023015000000000, 0.0044801300000000 ] - [ -0.0031607500000000, 0.0002578400000000, 0.0032987300000000 ] - [ -0.0057976800000000, 0.0000000000000000, -0.0060756700000000 ] - [ -0.0058098800000000, 0.0000000000000000, -0.0048925500000000 ] - [ -0.0058314300000000, 0.0002882600000000, -0.0054860900000000 ] - [ -0.0057529400000000, -0.0000728900000000, -0.0049803100000000 ] - [ -0.0058314300000000, -0.0002882600000000, -0.0054860900000000 ] - [ -0.0057529400000000, 0.0000728900000000, -0.0049803100000000 ] - [ 0.0071482400000000, 0.0006592500000000, 0.0048210600000000 ] - [ 0.0040682700000000, 0.0023430000000000, 0.0037835600000000 ] - [ 0.0071482400000000, -0.0006592500000000, 0.0048210600000000 ] - [ 0.0040682700000000, -0.0023430000000000, 0.0037835600000000 ] - [ 0.0065975500000000, 0.0000000000000000, 0.0047895100000000 ] - [ 0.0054662200000000, 0.0000000000000000, 0.0043497900000000 ] - [ -0.0069887100000000, 0.0000000000000000, 0.0036992300000000 ] - [ -0.0050292400000000, 0.0000000000000000, 0.0029693900000000 ] - [ -0.0065311500000000, -0.0001430200000000, 0.0039744800000000 ] - [ -0.0058088100000000, 0.0006887300000000, 0.0033181100000000 ] - [ -0.0065311500000000, 0.0001430200000000, 0.0039744800000000 ] - [ -0.0058088100000000, -0.0006887300000000, 0.0033181100000000 ] - [ 0.0081198300000000, -0.0036717100000000, 0.0079578500000000 ] - [ 0.0057950200000000, 0.0001958700000000, -0.0040012000000000 ] - [ 0.0081198300000000, 0.0036717100000000, 0.0079578500000000 ] - [ 0.0057950200000000, -0.0001958700000000, -0.0040012000000000 ] - [ 0.0057010400000000, 0.0000000000000000, -0.0034128100000000 ] - [ 0.0059586500000000, 0.0000000000000000, -0.0040623700000000 ] - [ 0.0037352400000000, 0.0000000000000000, 0.0079778600000000 ] - [ 0.0012005300000000, 0.0000000000000000, 0.0128196200000000 ] - [ 0.0037366000000000, -0.0001219300000000, 0.0075584500000000 ] - [ 0.0042807300000000, 0.0005906500000000, 0.0083242300000000 ] - [ 0.0037366000000000, 0.0001219300000000, 0.0075584500000000 ] - [ 0.0042807300000000, -0.0005906500000000, 0.0083242300000000 ] - [ -0.0011159700000000, 0.0083404500000000, 0.0052530700000000 ] - [ -0.0039152500000000, 0.0001138500000000, -0.0059299200000000 ] - [ -0.0011159700000000, -0.0083404500000000, 0.0052530700000000 ] - [ -0.0039152500000000, -0.0001138500000000, -0.0059299200000000 ] - [ -0.0031773500000000, 0.0000000000000000, -0.0055813300000000 ] - [ -0.0038402800000000, 0.0000000000000000, -0.0058116200000000 ] - [ 0.0036197300000000, 0.0000000000000000, -0.0085428900000000 ] - [ 0.0035568900000000, 0.0000000000000000, -0.0068423900000000 ] - [ 0.0042133600000000, -0.0002551100000000, -0.0074018000000000 ] - [ 0.0038647700000000, -0.0001009800000000, -0.0067051600000000 ] - [ 0.0042133600000000, 0.0002551100000000, -0.0074018000000000 ] - [ 0.0038647700000000, 0.0001009800000000, -0.0067051600000000 ] - [ -0.0036121100000000, 0.0003377100000000, 0.0054641700000000 ] - [ -0.0038556300000000, 0.0003560500000000, 0.0052597300000000 ] - [ -0.0036121100000000, -0.0003377100000000, 0.0054641700000000 ] - [ -0.0038556300000000, -0.0003560500000000, 0.0052597300000000 ] - [ -0.0038302000000000, 0.0000000000000000, 0.0057503200000000 ] - [ -0.0037952000000000, 0.0000000000000000, 0.0057260500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0132174700000000, 0.0000000000000000, 0.0805585000000000 ] - [ 0.0000603900000000, 0.0000000000000000, 0.0018251900000000 ] - [ 0.0006320700000000, 0.0002704600000000, 0.0035978300000000 ] - [ 0.0000956400000000, -0.0000790400000000, 0.0019653900000000 ] - [ 0.0006320700000000, -0.0002704600000000, 0.0035978300000000 ] - [ 0.0000956400000000, 0.0000790400000000, 0.0019653900000000 ] - [ -0.0002406100000000, -0.0001216400000000, -0.0012531300000000 ] - [ 0.0035587700000000, -0.0058113200000000, -0.0045334100000000 ] - [ -0.0002406100000000, 0.0001216400000000, -0.0012531300000000 ] - [ 0.0035587700000000, 0.0058113200000000, -0.0045334100000000 ] - [ -0.0004243600000000, 0.0000000000000000, -0.0012711200000000 ] - [ -0.0000359700000000, 0.0000000000000000, -0.0013199100000000 ] - [ 0.0011266100000000, 0.0000000000000000, -0.0029817600000000 ] - [ -0.0004071200000000, 0.0000000000000000, -0.0029793500000000 ] - [ 0.0003007500000000, -0.0000438700000000, -0.0019200900000000 ] - [ 0.0000229100000000, -0.0002475900000000, -0.0019195200000000 ] - [ 0.0003007500000000, 0.0000438700000000, -0.0019200900000000 ] - [ 0.0000229100000000, 0.0002475900000000, -0.0019195200000000 ] - [ 0.0000308600000000, 0.0000876500000000, 0.0007457300000000 ] - [ -0.0000799300000000, 0.0002387500000000, 0.0011814000000000 ] - [ 0.0000308600000000, -0.0000876500000000, 0.0007457300000000 ] - [ -0.0000799300000000, -0.0002387500000000, 0.0011814000000000 ] - [ 0.0000730300000000, 0.0000000000000000, 0.0008924200000000 ] - [ -0.0000469500000000, 0.0000000000000000, 0.0011797500000000 ] - [ -0.0019739900000000, 0.0000000000000000, 0.0059002700000000 ] - [ -0.0059326800000000, 0.0000000000000000, 0.0120542200000000 ] - [ -0.0032760600000000, -0.0019944500000000, 0.0114816600000000 ] - [ -0.0055539400000000, -0.0002121100000000, 0.0121125100000000 ] - [ -0.0032760600000000, 0.0019944500000000, 0.0114816600000000 ] - [ -0.0055539400000000, 0.0002121100000000, 0.0121125100000000 ] - [ 0.0051364300000000, -0.0002013800000000, -0.0124704800000000 ] - [ 0.0053123500000000, 0.0000519200000000, -0.0125016400000000 ] - [ 0.0051364300000000, 0.0002013800000000, -0.0124704800000000 ] - [ 0.0053123500000000, -0.0000519200000000, -0.0125016400000000 ] - [ 0.0050410700000000, 0.0000000000000000, -0.0124895200000000 ] - [ 0.0053836200000000, 0.0000000000000000, -0.0123412300000000 ] - [ -0.0049796300000000, 0.0000000000000000, -0.0116713700000000 ] - [ -0.0187123800000000, 0.0000000000000000, -0.0243825700000000 ] - [ -0.0049133600000000, -0.0001156300000000, -0.0116682100000000 ] - [ -0.0057991000000000, -0.0012461700000000, -0.0115871000000000 ] - [ -0.0049133600000000, 0.0001156300000000, -0.0116682100000000 ] - [ -0.0057991000000000, 0.0012461700000000, -0.0115871000000000 ] - [ 0.0054138400000000, -0.0001035500000000, 0.0109009500000000 ] - [ 0.0050140300000000, 0.0000450600000000, 0.0120026000000000 ] - [ 0.0054138400000000, 0.0001035500000000, 0.0109009500000000 ] - [ 0.0050140300000000, -0.0000450600000000, 0.0120026000000000 ] - [ 0.0050793300000000, 0.0000000000000000, 0.0118952700000000 ] - [ 0.0051006400000000, 0.0000000000000000, 0.0119364200000000 ] - [ 0.0021304100000000, 0.0001365200000000, 0.0020836200000000 ] - [ 0.0024196600000000, 0.0001275400000000, 0.0032875200000000 ] - [ 0.0021304100000000, -0.0001365200000000, 0.0020836200000000 ] - [ 0.0024196600000000, -0.0001275400000000, 0.0032875200000000 ] - [ 0.0024464000000000, 0.0000000000000000, 0.0029601000000000 ] - [ 0.0024338600000000, 0.0000000000000000, 0.0032625400000000 ] - [ -0.0022232100000000, 0.0000000000000000, -0.0040755000000000 ] - [ -0.0022960700000000, 0.0000000000000000, -0.0044541100000000 ] - [ -0.0023593000000000, -0.0000416100000000, -0.0038654800000000 ] - [ -0.0022767500000000, -0.0000108300000000, -0.0041519700000000 ] - [ -0.0023593000000000, 0.0000416100000000, -0.0038654800000000 ] - [ -0.0022767500000000, 0.0000108300000000, -0.0041519700000000 ] - [ 0.0033761400000000, 0.0001873100000000, -0.0012088600000000 ] - [ 0.0024115400000000, -0.0001289600000000, -0.0024094600000000 ] - [ 0.0033761400000000, -0.0001873100000000, -0.0012088600000000 ] - [ 0.0024115400000000, 0.0001289600000000, -0.0024094600000000 ] - [ 0.0024999000000000, 0.0000000000000000, -0.0026250000000000 ] - [ 0.0025262400000000, 0.0000000000000000, -0.0027852600000000 ] - [ -0.0067774800000000, 0.0000000000000000, 0.0008945500000000 ] - [ -0.0022542400000000, 0.0000000000000000, 0.0035410400000000 ] - [ -0.0053436900000000, 0.0023142700000000, 0.0022853700000000 ] - [ -0.0016763800000000, 0.0002575400000000, 0.0034754700000000 ] - [ -0.0053436900000000, -0.0023142700000000, 0.0022853700000000 ] - [ -0.0016763800000000, -0.0002575400000000, 0.0034754700000000 ] - [ -0.0059943300000000, 0.0000000000000000, -0.0028708500000000 ] - [ -0.0059796600000000, 0.0000000000000000, -0.0040649000000000 ] - [ -0.0059626600000000, -0.0002900900000000, -0.0034637900000000 ] - [ -0.0060384000000000, 0.0000739900000000, -0.0039698100000000 ] - [ -0.0059626600000000, 0.0002900900000000, -0.0034637900000000 ] - [ -0.0060384000000000, -0.0000739900000000, -0.0039698100000000 ] - [ 0.0046484400000000, -0.0006591500000000, 0.0041315600000000 ] - [ 0.0077217200000000, -0.0023418700000000, 0.0051712500000000 ] - [ 0.0046484400000000, 0.0006591500000000, 0.0041315600000000 ] - [ 0.0077217200000000, 0.0023418700000000, 0.0051712500000000 ] - [ 0.0051962500000000, 0.0000000000000000, 0.0041624000000000 ] - [ 0.0063256900000000, 0.0000000000000000, 0.0046004200000000 ] - [ -0.0048028100000000, 0.0000000000000000, 0.0052539500000000 ] - [ -0.0067849900000000, 0.0000000000000000, 0.0059823500000000 ] - [ -0.0052611000000000, 0.0001435200000000, 0.0049761700000000 ] - [ -0.0059838400000000, -0.0006818400000000, 0.0056298000000000 ] - [ -0.0052611000000000, -0.0001435200000000, 0.0049761700000000 ] - [ -0.0059838400000000, 0.0006818400000000, 0.0056298000000000 ] - [ 0.0036698100000000, 0.0032116400000000, -0.0164649400000000 ] - [ 0.0060029100000000, -0.0001940100000000, -0.0049442300000000 ] - [ 0.0036698100000000, -0.0032116400000000, -0.0164649400000000 ] - [ 0.0060029100000000, 0.0001940100000000, -0.0049442300000000 ] - [ 0.0060887100000000, 0.0000000000000000, -0.0055307700000000 ] - [ 0.0058368900000000, 0.0000000000000000, -0.0048867600000000 ] - [ 0.0042038600000000, 0.0000000000000000, 0.0048454100000000 ] - [ 0.0067555500000000, 0.0000000000000000, 0.0000215300000000 ] - [ 0.0042025900000000, 0.0001211800000000, 0.0052611100000000 ] - [ 0.0036587200000000, -0.0005849500000000, 0.0044922200000000 ] - [ 0.0042025900000000, -0.0001211800000000, 0.0052611100000000 ] - [ 0.0036587200000000, 0.0005849500000000, 0.0044922200000000 ] - [ -0.0070434900000000, -0.0087041000000000, -0.0182825000000000 ] - [ -0.0040167800000000, -0.0001185400000000, -0.0068935800000000 ] - [ -0.0070434900000000, 0.0087041000000000, -0.0182825000000000 ] - [ -0.0040167800000000, 0.0001185400000000, -0.0068935800000000 ] - [ -0.0047666800000000, 0.0000000000000000, -0.0072457700000000 ] - [ -0.0040994500000000, 0.0000000000000000, -0.0070115900000000 ] - [ 0.0043117200000000, 0.0000000000000000, -0.0042727400000000 ] - [ 0.0043790600000000, 0.0000000000000000, -0.0059801600000000 ] - [ 0.0037223100000000, 0.0002558000000000, -0.0054195500000000 ] - [ 0.0040735500000000, 0.0001001400000000, -0.0061152600000000 ] - [ 0.0037223100000000, -0.0002558000000000, -0.0054195500000000 ] - [ 0.0040735500000000, -0.0001001400000000, -0.0061152600000000 ] - [ -0.0043237200000000, -0.0003364300000000, 0.0073555100000000 ] - [ -0.0040788600000000, -0.0003547400000000, 0.0075597700000000 ] - [ -0.0043237200000000, 0.0003364300000000, 0.0073555100000000 ] - [ -0.0040788600000000, 0.0003547400000000, 0.0075597700000000 ] - [ -0.0041068500000000, 0.0000000000000000, 0.0070709600000000 ] - [ -0.0041423900000000, 0.0000000000000000, 0.0070941500000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004363000000000, 0.0000000000000000, -0.0016469200000000 ] - [ 0.0006244300000000, 0.0000000000000000, 0.0023228300000000 ] - [ -0.0004196100000000, 0.0014494400000000, -0.0003454100000000 ] - [ 0.0005725600000000, 0.0000138500000000, 0.0019433500000000 ] - [ -0.0004196100000000, -0.0014494400000000, -0.0003454100000000 ] - [ 0.0005725600000000, -0.0000138500000000, 0.0019433500000000 ] - [ -0.0001129800000000, 0.0000109100000000, -0.0015265700000000 ] - [ -0.0001426200000000, -0.0002190300000000, -0.0017030900000000 ] - [ -0.0001129800000000, -0.0000109100000000, -0.0015265700000000 ] - [ -0.0001426200000000, 0.0002190300000000, -0.0017030900000000 ] - [ -0.0001124400000000, 0.0000000000000000, -0.0014315900000000 ] - [ 0.0000145900000000, 0.0000000000000000, -0.0017745500000000 ] - [ 0.0079649100000000, 0.0000000000000000, -0.0151254900000000 ] - [ 0.0005359700000000, 0.0000000000000000, -0.0013680200000000 ] - [ -0.0003479400000000, -0.0010917600000000, -0.0021885600000000 ] - [ 0.0007347300000000, 0.0003580300000000, -0.0013022700000000 ] - [ -0.0003479400000000, 0.0010917600000000, -0.0021885600000000 ] - [ 0.0007347300000000, -0.0003580300000000, -0.0013022700000000 ] - [ -0.0008399400000000, -0.0004292400000000, 0.0017971600000000 ] - [ 0.0003071300000000, 0.0000540900000000, 0.0014051800000000 ] - [ -0.0008399400000000, 0.0004292400000000, 0.0017971600000000 ] - [ 0.0003071300000000, -0.0000540900000000, 0.0014051800000000 ] - [ -0.0004783000000000, 0.0000000000000000, 0.0014681400000000 ] - [ 0.0001906700000000, 0.0000000000000000, 0.0014905200000000 ] - [ -0.0803648500000000, 0.0000000000000000, 0.0288642000000000 ] - [ -0.0039149800000000, 0.0000000000000000, 0.0119810700000000 ] - [ -0.0068373700000000, 0.0002223200000000, 0.0126129600000000 ] - [ -0.0043083300000000, -0.0000321800000000, 0.0118151800000000 ] - [ -0.0068373700000000, -0.0002223200000000, 0.0126129600000000 ] - [ -0.0043083300000000, 0.0000321800000000, 0.0118151800000000 ] - [ 0.0047604400000000, 0.0000604400000000, -0.0122006400000000 ] - [ 0.0052878700000000, -0.0001101000000000, -0.0118295500000000 ] - [ 0.0047604400000000, -0.0000604400000000, -0.0122006400000000 ] - [ 0.0052878700000000, 0.0001101000000000, -0.0118295500000000 ] - [ 0.0049322900000000, 0.0000000000000000, -0.0120339000000000 ] - [ 0.0052271700000000, 0.0000000000000000, -0.0120141100000000 ] - [ 0.0000084800000000, 0.0000000000000000, -0.0106940600000000 ] - [ 0.0000890300000000, 0.0000000000000000, -0.0130986400000000 ] - [ -0.0040303000000000, -0.0022454700000000, -0.0104755800000000 ] - [ -0.0040307900000000, 0.0012087600000000, -0.0118151700000000 ] - [ -0.0040303000000000, 0.0022454700000000, -0.0104755800000000 ] - [ -0.0040307900000000, -0.0012087600000000, -0.0118151700000000 ] - [ 0.0048808300000000, -0.0000387800000000, 0.0119261700000000 ] - [ 0.0051022900000000, 0.0001094900000000, 0.0118943200000000 ] - [ 0.0048808300000000, 0.0000387800000000, 0.0119261700000000 ] - [ 0.0051022900000000, -0.0001094900000000, 0.0118943200000000 ] - [ 0.0049201800000000, 0.0000000000000000, 0.0119283100000000 ] - [ 0.0050682400000000, 0.0000000000000000, 0.0119209300000000 ] - [ 0.0050124700000000, -0.0029060600000000, 0.0068693100000000 ] - [ 0.0032595700000000, 0.0000726100000000, 0.0029750000000000 ] - [ 0.0050124700000000, 0.0029060600000000, 0.0068693100000000 ] - [ 0.0032595700000000, -0.0000726100000000, 0.0029750000000000 ] - [ 0.0021321500000000, 0.0000000000000000, 0.0035533400000000 ] - [ 0.0028181000000000, 0.0000000000000000, 0.0031973300000000 ] - [ -0.0012085900000000, 0.0000000000000000, -0.0043974900000000 ] - [ -0.0018669700000000, 0.0000000000000000, -0.0025410900000000 ] - [ -0.0017334000000000, -0.0001227300000000, -0.0037689600000000 ] - [ -0.0025803000000000, 0.0001250600000000, -0.0031470700000000 ] - [ -0.0017334000000000, 0.0001227300000000, -0.0037689600000000 ] - [ -0.0025803000000000, -0.0001250600000000, -0.0031470700000000 ] - [ 0.0010221900000000, 0.0013708900000000, -0.0009757400000000 ] - [ 0.0030454500000000, -0.0002669000000000, -0.0036387100000000 ] - [ 0.0010221900000000, -0.0013708900000000, -0.0009757400000000 ] - [ 0.0030454500000000, 0.0002669000000000, -0.0036387100000000 ] - [ 0.0017439100000000, 0.0000000000000000, -0.0031965600000000 ] - [ 0.0029120000000000, 0.0000000000000000, -0.0034851900000000 ] - [ -0.0029250200000000, 0.0000000000000000, 0.0033811700000000 ] - [ -0.0018170700000000, 0.0000000000000000, 0.0033096800000000 ] - [ -0.0029772000000000, -0.0001184800000000, 0.0034359700000000 ] - [ -0.0019207900000000, -0.0000371500000000, 0.0033736500000000 ] - [ -0.0029772000000000, 0.0001184800000000, 0.0034359700000000 ] - [ -0.0019207900000000, 0.0000371500000000, 0.0033736500000000 ] - [ -0.0053261300000000, 0.0000000000000000, -0.0042739900000000 ] - [ -0.0064005100000000, 0.0000000000000000, -0.0042279900000000 ] - [ -0.0055579200000000, 0.0000066200000000, -0.0044151300000000 ] - [ -0.0061749100000000, 0.0000288800000000, -0.0043234500000000 ] - [ -0.0055579200000000, -0.0000066200000000, -0.0044151300000000 ] - [ -0.0061749100000000, -0.0000288800000000, -0.0043234500000000 ] - [ 0.0156693600000000, 0.0027773900000000, 0.0013703600000000 ] - [ 0.0039117900000000, 0.0008108400000000, 0.0039297400000000 ] - [ 0.0156693600000000, -0.0027773900000000, 0.0013703600000000 ] - [ 0.0039117900000000, -0.0008108400000000, 0.0039297400000000 ] - [ 0.0068603700000000, 0.0000000000000000, 0.0045531200000000 ] - [ 0.0052415600000000, 0.0000000000000000, 0.0042317800000000 ] - [ -0.0055994100000000, 0.0000000000000000, 0.0048160600000000 ] - [ -0.0059683000000000, 0.0000000000000000, 0.0044006900000000 ] - [ -0.0057339900000000, 0.0000543300000000, 0.0046246900000000 ] - [ -0.0059467100000000, -0.0000475400000000, 0.0045702700000000 ] - [ -0.0057339900000000, -0.0000543300000000, 0.0046246900000000 ] - [ -0.0059467100000000, 0.0000475400000000, 0.0045702700000000 ] - [ 0.0193614800000000, -0.0093980900000000, -0.0104945200000000 ] - [ 0.0042734600000000, -0.0007438900000000, -0.0045990000000000 ] - [ 0.0193614800000000, 0.0093980900000000, -0.0104945200000000 ] - [ 0.0042734600000000, 0.0007438900000000, -0.0045990000000000 ] - [ 0.0066008800000000, 0.0000000000000000, -0.0049436000000000 ] - [ 0.0047003900000000, 0.0000000000000000, -0.0042828800000000 ] - [ 0.0045020200000000, 0.0000000000000000, 0.0056592100000000 ] - [ 0.0031315000000000, 0.0000000000000000, 0.0078348200000000 ] - [ 0.0042556400000000, 0.0000945100000000, 0.0058069600000000 ] - [ 0.0034373200000000, -0.0001078500000000, 0.0068146100000000 ] - [ 0.0042556400000000, -0.0000945100000000, 0.0058069600000000 ] - [ 0.0034373200000000, 0.0001078500000000, 0.0068146100000000 ] - [ -0.0026546700000000, 0.0001606800000000, -0.0061154200000000 ] - [ -0.0046005300000000, -0.0001310300000000, -0.0066646500000000 ] - [ -0.0026546700000000, -0.0001606800000000, -0.0061154200000000 ] - [ -0.0046005300000000, 0.0001310300000000, -0.0066646500000000 ] - [ -0.0029357900000000, 0.0000000000000000, -0.0060304300000000 ] - [ -0.0044275900000000, 0.0000000000000000, -0.0065776300000000 ] - [ 0.0119246100000000, 0.0000000000000000, -0.0007654900000000 ] - [ 0.0027751300000000, 0.0000000000000000, -0.0064861100000000 ] - [ 0.0056329300000000, -0.0006919400000000, -0.0066914600000000 ] - [ 0.0031336700000000, 0.0002566900000000, -0.0062822500000000 ] - [ 0.0056329300000000, 0.0006919400000000, -0.0066914600000000 ] - [ 0.0031336700000000, -0.0002566900000000, -0.0062822500000000 ] - [ -0.0046544100000000, -0.0018100100000000, 0.0081653600000000 ] - [ -0.0049375300000000, 0.0001556400000000, 0.0053945000000000 ] - [ -0.0046544100000000, 0.0018100100000000, 0.0081653600000000 ] - [ -0.0049375300000000, -0.0001556400000000, 0.0053945000000000 ] - [ -0.0041870300000000, 0.0000000000000000, 0.0068962500000000 ] - [ -0.0040597200000000, 0.0000000000000000, 0.0061431100000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002911600000000, 0.0000000000000000, 0.0046524800000000 ] - [ -0.0004650300000000, 0.0000000000000000, 0.0006653800000000 ] - [ 0.0005781200000000, -0.0014438800000000, 0.0033268300000000 ] - [ -0.0004132800000000, -0.0000128000000000, 0.0010467200000000 ] - [ 0.0005781200000000, 0.0014438800000000, 0.0033268300000000 ] - [ -0.0004132800000000, 0.0000128000000000, 0.0010467200000000 ] - [ -0.0000446400000000, -0.0000106300000000, -0.0014670600000000 ] - [ -0.0000177600000000, 0.0002215900000000, -0.0012894300000000 ] - [ -0.0000446400000000, 0.0000106300000000, -0.0014670600000000 ] - [ -0.0000177600000000, -0.0002215900000000, -0.0012894300000000 ] - [ -0.0000472800000000, 0.0000000000000000, -0.0015607300000000 ] - [ -0.0001744200000000, 0.0000000000000000, -0.0012177300000000 ] - [ -0.0078639500000000, 0.0000000000000000, 0.0122619400000000 ] - [ -0.0003816400000000, 0.0000000000000000, -0.0016206900000000 ] - [ 0.0005115900000000, 0.0010947000000000, -0.0008003700000000 ] - [ -0.0005788700000000, -0.0003602200000000, -0.0016871500000000 ] - [ 0.0005115900000000, -0.0010947000000000, -0.0008003700000000 ] - [ -0.0005788700000000, 0.0003602200000000, -0.0016871500000000 ] - [ 0.0006840800000000, 0.0004376500000000, 0.0011862600000000 ] - [ -0.0004685600000000, -0.0000543600000000, 0.0015871600000000 ] - [ 0.0006840800000000, -0.0004376500000000, 0.0011862600000000 ] - [ -0.0004685600000000, 0.0000543600000000, 0.0015871600000000 ] - [ 0.0003199900000000, 0.0000000000000000, 0.0015235800000000 ] - [ -0.0003507700000000, 0.0000000000000000, 0.0015006400000000 ] - [ 0.0707360500000000, 0.0000000000000000, -0.0047110000000000 ] - [ -0.0063008300000000, 0.0000000000000000, 0.0120482400000000 ] - [ -0.0033709600000000, -0.0002332800000000, 0.0114145200000000 ] - [ -0.0059062500000000, 0.0000326800000000, 0.0122140300000000 ] - [ -0.0033709600000000, 0.0002332800000000, 0.0114145200000000 ] - [ -0.0059062500000000, -0.0000326800000000, 0.0122140300000000 ] - [ 0.0054547300000000, -0.0000611300000000, -0.0118273100000000 ] - [ 0.0049214100000000, 0.0001124900000000, -0.0121991200000000 ] - [ 0.0054547300000000, 0.0000611300000000, -0.0118273100000000 ] - [ 0.0049214100000000, -0.0001124900000000, -0.0121991200000000 ] - [ 0.0052809500000000, 0.0000000000000000, -0.0119945200000000 ] - [ 0.0049840800000000, 0.0000000000000000, -0.0120138100000000 ] - [ -0.0102975500000000, 0.0000000000000000, -0.0133415500000000 ] - [ -0.0102175600000000, 0.0000000000000000, -0.0109488800000000 ] - [ -0.0061878600000000, 0.0022594500000000, -0.0135634400000000 ] - [ -0.0061883800000000, -0.0012100400000000, -0.0122126300000000 ] - [ -0.0061878600000000, -0.0022594500000000, -0.0135634400000000 ] - [ -0.0061883800000000, 0.0012100400000000, -0.0122126300000000 ] - [ 0.0053319000000000, 0.0000401700000000, 0.0121005300000000 ] - [ 0.0051100200000000, -0.0001104100000000, 0.0121336500000000 ] - [ 0.0053319000000000, -0.0000401700000000, 0.0121005300000000 ] - [ 0.0051100200000000, 0.0001104100000000, 0.0121336500000000 ] - [ 0.0052925400000000, 0.0000000000000000, 0.0120983700000000 ] - [ 0.0051444600000000, 0.0000000000000000, 0.0121063700000000 ] - [ -0.0001705600000000, 0.0028879900000000, -0.0000761800000000 ] - [ 0.0015838900000000, -0.0000717100000000, 0.0038003200000000 ] - [ -0.0001705600000000, -0.0028879900000000, -0.0000761800000000 ] - [ 0.0015838900000000, 0.0000717100000000, 0.0038003200000000 ] - [ 0.0027086000000000, 0.0000000000000000, 0.0032206700000000 ] - [ 0.0020232700000000, 0.0000000000000000, 0.0035779900000000 ] - [ -0.0036389700000000, 0.0000000000000000, -0.0023717400000000 ] - [ -0.0029976500000000, 0.0000000000000000, -0.0042622800000000 ] - [ -0.0031106100000000, 0.0001213600000000, -0.0030032000000000 ] - [ -0.0022619300000000, -0.0001263300000000, -0.0036271500000000 ] - [ -0.0031106100000000, -0.0001213600000000, -0.0030032000000000 ] - [ -0.0022619300000000, 0.0001263300000000, -0.0036271500000000 ] - [ 0.0038230100000000, -0.0013673400000000, -0.0057942200000000 ] - [ 0.0017951000000000, 0.0002644500000000, -0.0031366300000000 ] - [ 0.0038230100000000, 0.0013673400000000, -0.0057942200000000 ] - [ 0.0017951000000000, -0.0002644500000000, -0.0031366300000000 ] - [ 0.0031005600000000, 0.0000000000000000, -0.0035760600000000 ] - [ 0.0019280800000000, 0.0000000000000000, -0.0032891400000000 ] - [ -0.0019144500000000, 0.0000000000000000, 0.0033927200000000 ] - [ -0.0030270500000000, 0.0000000000000000, 0.0034634200000000 ] - [ -0.0018632400000000, 0.0001182800000000, 0.0033380300000000 ] - [ -0.0029230300000000, 0.0000368600000000, 0.0033992400000000 ] - [ -0.0018632400000000, -0.0001182800000000, 0.0033380300000000 ] - [ -0.0029230300000000, -0.0000368600000000, 0.0033992400000000 ] - [ -0.0064738100000000, 0.0000000000000000, -0.0046733600000000 ] - [ -0.0053885200000000, 0.0000000000000000, -0.0047229600000000 ] - [ -0.0062358800000000, -0.0000043700000000, -0.0045326000000000 ] - [ -0.0056161500000000, -0.0000290400000000, -0.0046267000000000 ] - [ -0.0062358800000000, 0.0000043700000000, -0.0045326000000000 ] - [ -0.0056161500000000, 0.0000290400000000, -0.0046267000000000 ] - [ -0.0042720000000000, -0.0031698700000000, 0.0076468200000000 ] - [ 0.0078794100000000, -0.0007990400000000, 0.0050061100000000 ] - [ -0.0042720000000000, 0.0031698700000000, 0.0076468200000000 ] - [ 0.0078794100000000, 0.0007990400000000, 0.0050061100000000 ] - [ 0.0049236400000000, 0.0000000000000000, 0.0043956600000000 ] - [ 0.0065528300000000, 0.0000000000000000, 0.0047168300000000 ] - [ -0.0061968300000000, 0.0000000000000000, 0.0041331400000000 ] - [ -0.0058222800000000, 0.0000000000000000, 0.0045554500000000 ] - [ -0.0060600500000000, -0.0000546400000000, 0.0043259400000000 ] - [ -0.0058455800000000, 0.0000492100000000, 0.0043804800000000 ] - [ -0.0060600500000000, 0.0000546400000000, 0.0043259400000000 ] - [ -0.0058455800000000, -0.0000492100000000, 0.0043804800000000 ] - [ -0.0073999500000000, 0.0090285100000000, 0.0013247400000000 ] - [ 0.0075257700000000, 0.0007518000000000, -0.0043497100000000 ] - [ -0.0073999500000000, -0.0090285100000000, 0.0013247400000000 ] - [ 0.0075257700000000, -0.0007518000000000, -0.0043497100000000 ] - [ 0.0051958500000000, 0.0000000000000000, -0.0040087800000000 ] - [ 0.0070965100000000, 0.0000000000000000, -0.0046680400000000 ] - [ 0.0034282000000000, 0.0000000000000000, 0.0071581600000000 ] - [ 0.0048112400000000, 0.0000000000000000, 0.0049990000000000 ] - [ 0.0036777400000000, -0.0000911700000000, 0.0070151200000000 ] - [ 0.0045011700000000, 0.0001068400000000, 0.0060069600000000 ] - [ 0.0036777400000000, 0.0000911700000000, 0.0070151200000000 ] - [ 0.0045011700000000, -0.0001068400000000, 0.0060069600000000 ] - [ -0.0052858300000000, -0.0001654600000000, -0.0067075500000000 ] - [ -0.0033356000000000, 0.0001325500000000, -0.0061534600000000 ] - [ -0.0052858300000000, 0.0001654600000000, -0.0067075500000000 ] - [ -0.0033356000000000, -0.0001325500000000, -0.0061534600000000 ] - [ -0.0050021900000000, 0.0000000000000000, -0.0067907400000000 ] - [ -0.0035095500000000, 0.0000000000000000, -0.0062422400000000 ] - [ -0.0040150900000000, 0.0000000000000000, -0.0119527900000000 ] - [ 0.0051677000000000, 0.0000000000000000, -0.0063350500000000 ] - [ 0.0023024000000000, 0.0006971100000000, -0.0061247900000000 ] - [ 0.0048064900000000, -0.0002571700000000, -0.0065397500000000 ] - [ 0.0023024000000000, -0.0006971100000000, -0.0061247900000000 ] - [ 0.0048064900000000, 0.0002571700000000, -0.0065397500000000 ] - [ -0.0032848700000000, 0.0018134300000000, 0.0046528900000000 ] - [ -0.0029911300000000, -0.0001625000000000, 0.0074275100000000 ] - [ -0.0032848700000000, -0.0018134300000000, 0.0046528900000000 ] - [ -0.0029911300000000, 0.0001625000000000, 0.0074275100000000 ] - [ -0.0037490300000000, 0.0000000000000000, 0.0059227300000000 ] - [ -0.0038766400000000, 0.0000000000000000, 0.0066785900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000625800000000, -0.0026836500000000, 0.0015291600000000 ] - [ 0.0000796200000000, -0.0001117800000000, 0.0014950200000000 ] - [ -0.0002433300000000, 0.0022149000000000, -0.0005094700000000 ] - [ -0.0002419500000000, 0.0000031300000000, 0.0012843100000000 ] - [ 0.0003996700000000, 0.0022093500000000, 0.0034886100000000 ] - [ 0.0004011500000000, 0.0000041600000000, 0.0017060100000000 ] - [ 0.0002000900000000, -0.0002642100000000, -0.0012957900000000 ] - [ -0.0002047500000000, -0.0001925800000000, -0.0015469200000000 ] - [ -0.0003611800000000, -0.0002652800000000, -0.0016986000000000 ] - [ 0.0000440300000000, -0.0002014000000000, -0.0014447600000000 ] - [ -0.0000799800000000, 0.0004751900000000, -0.0014965400000000 ] - [ -0.0000793200000000, 0.0005173300000000, -0.0014967500000000 ] - [ 0.0001058600000000, -0.0051717000000000, -0.0015275300000000 ] - [ 0.0000784800000000, -0.0006463100000000, -0.0014952300000000 ] - [ -0.0003125100000000, 0.0008575000000000, -0.0002429400000000 ] - [ 0.0005498500000000, 0.0006237000000000, -0.0013785300000000 ] - [ 0.0004716200000000, 0.0008577100000000, -0.0027340700000000 ] - [ -0.0003936000000000, 0.0006273300000000, -0.0016114200000000 ] - [ -0.0001088400000000, -0.0005059800000000, 0.0013904200000000 ] - [ -0.0001282000000000, -0.0000831300000000, 0.0015415800000000 ] - [ -0.0000457500000000, -0.0005155900000000, 0.0015955600000000 ] - [ -0.0000330100000000, -0.0000836800000000, 0.0014530100000000 ] - [ -0.0000791700000000, 0.0006600200000000, 0.0014966700000000 ] - [ -0.0000798200000000, 0.0001992000000000, 0.0014966500000000 ] - [ -0.0052675100000000, -0.0677463600000000, 0.0124543200000000 ] - [ -0.0051083400000000, -0.0003341600000000, 0.0120128900000000 ] - [ -0.0053340000000000, 0.0062976500000000, 0.0122212600000000 ] - [ -0.0050744400000000, 0.0001990200000000, 0.0119994100000000 ] - [ -0.0048785600000000, 0.0062416600000000, 0.0118062000000000 ] - [ -0.0051391400000000, 0.0002024100000000, 0.0120290800000000 ] - [ 0.0051680900000000, -0.0000555300000000, -0.0121039200000000 ] - [ 0.0049938900000000, 0.0000403400000000, -0.0123347500000000 ] - [ 0.0050463100000000, -0.0000567100000000, -0.0119255500000000 ] - [ 0.0052164200000000, 0.0000371300000000, -0.0116917800000000 ] - [ 0.0051065800000000, 0.0001677500000000, -0.0120137900000000 ] - [ 0.0051058300000000, 0.0001027700000000, -0.0120135200000000 ] - [ -0.0051006300000000, -0.0023297700000000, -0.0120128300000000 ] - [ -0.0051248200000000, -0.0023297800000000, -0.0120071000000000 ] - [ -0.0063189100000000, 0.0026808200000000, -0.0132264400000000 ] - [ -0.0028468500000000, 0.0026826700000000, -0.0115462500000000 ] - [ -0.0039000000000000, 0.0026748700000000, -0.0108076800000000 ] - [ -0.0073515100000000, 0.0026731200000000, -0.0124751100000000 ] - [ 0.0050673300000000, -0.0001014600000000, 0.0121982300000000 ] - [ 0.0052162900000000, -0.0000375500000000, 0.0121353200000000 ] - [ 0.0051460500000000, -0.0001022000000000, 0.0118288500000000 ] - [ 0.0049960700000000, -0.0000383600000000, 0.0118915600000000 ] - [ 0.0051066300000000, 0.0001490600000000, 0.0120130300000000 ] - [ 0.0051058200000000, 0.0001229800000000, 0.0120136400000000 ] - [ -0.0017247500000000, 0.0014589000000000, -0.0000636400000000 ] - [ 0.0033044300000000, -0.0003425400000000, 0.0026847200000000 ] - [ 0.0065874000000000, 0.0014466100000000, 0.0068455500000000 ] - [ 0.0015259600000000, -0.0003443400000000, 0.0040976300000000 ] - [ 0.0024218900000000, 0.0006817200000000, 0.0033896500000000 ] - [ 0.0024190600000000, 0.0004280500000000, 0.0033884600000000 ] - [ -0.0024189100000000, -0.0001801500000000, -0.0033886100000000 ] - [ -0.0024313500000000, -0.0002632600000000, -0.0033984500000000 ] - [ -0.0023729200000000, 0.0000215100000000, -0.0033107500000000 ] - [ -0.0023676000000000, 0.0002084300000000, -0.0031005000000000 ] - [ -0.0024695100000000, 0.0000234300000000, -0.0034611300000000 ] - [ -0.0024739700000000, 0.0002101500000000, -0.0036727100000000 ] - [ 0.0052919200000000, 0.0018881700000000, 0.0026232700000000 ] - [ 0.0024360000000000, -0.0001324700000000, -0.0033098900000000 ] - [ -0.0004597200000000, 0.0018893200000000, -0.0094293400000000 ] - [ 0.0024037400000000, -0.0001368300000000, -0.0034643400000000 ] - [ 0.0024192600000000, 0.0007414600000000, -0.0033898700000000 ] - [ 0.0024209400000000, 0.0004058800000000, -0.0033888300000000 ] - [ -0.0024189300000000, -0.0002734700000000, 0.0033863400000000 ] - [ -0.0024226100000000, -0.0002143600000000, 0.0033875800000000 ] - [ -0.0022385500000000, 0.0003968400000000, 0.0028884500000000 ] - [ -0.0023802900000000, 0.0001219100000000, 0.0032837700000000 ] - [ -0.0026024400000000, 0.0003997000000000, 0.0038840100000000 ] - [ -0.0024635300000000, 0.0001243600000000, 0.0034887300000000 ] - [ -0.0058985500000000, 0.0002631000000000, -0.0044728500000000 ] - [ -0.0058964000000000, 0.0002747000000000, -0.0044755200000000 ] - [ -0.0058763100000000, -0.0000945100000000, -0.0043760400000000 ] - [ -0.0059166100000000, -0.0001561700000000, -0.0044420800000000 ] - [ -0.0059180800000000, -0.0000987600000000, -0.0045732800000000 ] - [ -0.0058753800000000, -0.0001568000000000, -0.0045095300000000 ] - [ 0.0086428600000000, 0.0078487400000000, 0.0029042900000000 ] - [ 0.0068635200000000, 0.0007482000000000, 0.0041878800000000 ] - [ 0.0027883000000000, 0.0081547400000000, 0.0060833800000000 ] - [ 0.0049372200000000, 0.0007636300000000, 0.0047648300000000 ] - [ 0.0059035300000000, -0.0030869900000000, 0.0044715600000000 ] - [ 0.0058943900000000, -0.0016656800000000, 0.0044722000000000 ] - [ -0.0058976700000000, 0.0003024600000000, 0.0044761800000000 ] - [ -0.0058950300000000, 0.0002473700000000, 0.0044763000000000 ] - [ -0.0057948000000000, -0.0001439200000000, 0.0045604800000000 ] - [ -0.0058691700000000, -0.0001417500000000, 0.0044044200000000 ] - [ -0.0059992500000000, -0.0001453100000000, 0.0043911100000000 ] - [ -0.0059242800000000, -0.0001450300000000, 0.0045450400000000 ] - [ -0.0039385300000000, 0.0148754800000000, 0.0026634300000000 ] - [ 0.0057206100000000, 0.0003973200000000, -0.0045411800000000 ] - [ 0.0162765900000000, 0.0154618300000000, -0.0120366600000000 ] - [ 0.0060768500000000, 0.0004021200000000, -0.0044076300000000 ] - [ 0.0058920500000000, -0.0040110700000000, -0.0044715000000000 ] - [ 0.0058989200000000, -0.0009919200000000, -0.0044738800000000 ] - [ 0.0039684300000000, 0.0027557500000000, 0.0064096800000000 ] - [ 0.0039754700000000, 0.0002562900000000, 0.0064076800000000 ] - [ 0.0048271800000000, -0.0011115200000000, 0.0072765700000000 ] - [ 0.0033802500000000, -0.0001362200000000, 0.0070520300000000 ] - [ 0.0031106600000000, -0.0011147400000000, 0.0055472300000000 ] - [ 0.0045543500000000, -0.0001422500000000, 0.0057758000000000 ] - [ -0.0030521400000000, 0.0006022600000000, -0.0077132800000000 ] - [ -0.0040291500000000, 0.0001579800000000, -0.0064736600000000 ] - [ -0.0048953900000000, 0.0006205000000000, -0.0051117100000000 ] - [ -0.0039062500000000, 0.0001591200000000, -0.0063463600000000 ] - [ -0.0039677200000000, -0.0013440200000000, -0.0064070500000000 ] - [ -0.0039684400000000, -0.0003549400000000, -0.0064090500000000 ] - [ 0.0039577600000000, 0.0054291400000000, -0.0064257700000000 ] - [ 0.0039702800000000, 0.0006538900000000, -0.0064118700000000 ] - [ 0.0039877600000000, -0.0012683400000000, -0.0080972600000000 ] - [ 0.0039234300000000, -0.0002965200000000, -0.0065435500000000 ] - [ 0.0039378200000000, -0.0012734200000000, -0.0047354300000000 ] - [ 0.0040181600000000, -0.0002955400000000, -0.0062809800000000 ] - [ -0.0041999700000000, 0.0003372600000000, 0.0069675100000000 ] - [ -0.0031438300000000, 0.0001217200000000, 0.0076965200000000 ] - [ -0.0037388800000000, 0.0003501200000000, 0.0058491600000000 ] - [ -0.0047859100000000, 0.0001275100000000, 0.0051226000000000 ] - [ -0.0039673700000000, -0.0008285900000000, 0.0064075200000000 ] - [ -0.0039689600000000, -0.0005308600000000, 0.0064091300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0028154600000000, 0.0000000000000000, 0.0075928400000000 ] - [ 0.0001991800000000, 0.0000000000000000, 0.0014580600000000 ] - [ 0.0001285400000000, -0.0007982300000000, 0.0020311000000000 ] - [ 0.0001791200000000, 0.0000005100000000, 0.0013986600000000 ] - [ 0.0001285400000000, 0.0007982300000000, 0.0020311000000000 ] - [ 0.0001791200000000, -0.0000005100000000, 0.0013986600000000 ] - [ 0.0002301300000000, 0.0000113200000000, -0.0010371400000000 ] - [ -0.0003096600000000, 0.0005065200000000, -0.0010048600000000 ] - [ 0.0002301300000000, -0.0000113200000000, -0.0010371400000000 ] - [ -0.0003096600000000, -0.0005065200000000, -0.0010048600000000 ] - [ 0.0000871100000000, 0.0000000000000000, -0.0010192600000000 ] - [ -0.0001445700000000, 0.0000000000000000, -0.0011675900000000 ] - [ -0.0120941900000000, 0.0000000000000000, 0.0110017800000000 ] - [ 0.0002135000000000, 0.0000000000000000, -0.0018398700000000 ] - [ 0.0000911500000000, 0.0004659700000000, -0.0019286100000000 ] - [ 0.0003101800000000, 0.0002642500000000, -0.0018426000000000 ] - [ 0.0000911500000000, -0.0004659700000000, -0.0019286100000000 ] - [ 0.0003101800000000, -0.0002642500000000, -0.0018426000000000 ] - [ -0.0005972600000000, -0.0012401200000000, 0.0026078200000000 ] - [ -0.0000709000000000, -0.0000714100000000, 0.0015062500000000 ] - [ -0.0005972600000000, 0.0012401200000000, 0.0026078200000000 ] - [ -0.0000709000000000, 0.0000714100000000, 0.0015062500000000 ] - [ -0.0000564300000000, 0.0000000000000000, 0.0016140800000000 ] - [ -0.0001703300000000, 0.0000000000000000, 0.0015716900000000 ] - [ 0.0113368900000000, 0.0000000000000000, -0.0626423500000000 ] - [ -0.0051371600000000, 0.0000000000000000, 0.0117471700000000 ] - [ -0.0045098000000000, -0.0002127800000000, 0.0112993000000000 ] - [ -0.0053039000000000, 0.0000146500000000, 0.0118370800000000 ] - [ -0.0045098000000000, 0.0002127800000000, 0.0112993000000000 ] - [ -0.0053039000000000, -0.0000146500000000, 0.0118370800000000 ] - [ 0.0049186000000000, -0.0000895500000000, -0.0114479600000000 ] - [ 0.0052925300000000, -0.0003232000000000, -0.0117218500000000 ] - [ 0.0049186000000000, 0.0000895500000000, -0.0114479600000000 ] - [ 0.0052925300000000, 0.0003232000000000, -0.0117218500000000 ] - [ 0.0050858200000000, 0.0000000000000000, -0.0117566200000000 ] - [ 0.0051069100000000, 0.0000000000000000, -0.0119069200000000 ] - [ -0.0040190600000000, 0.0000000000000000, -0.0122065800000000 ] - [ -0.0064306400000000, 0.0000000000000000, -0.0122086500000000 ] - [ -0.0053015300000000, 0.0004584900000000, -0.0126062900000000 ] - [ -0.0066489800000000, -0.0012078900000000, -0.0126101400000000 ] - [ -0.0053015300000000, -0.0004584900000000, -0.0126062900000000 ] - [ -0.0066489800000000, 0.0012078900000000, -0.0126101400000000 ] - [ 0.0051933500000000, -0.0001852600000000, 0.0125444900000000 ] - [ 0.0052267100000000, -0.0001223900000000, 0.0123004200000000 ] - [ 0.0051933500000000, 0.0001852600000000, 0.0125444900000000 ] - [ 0.0052267100000000, 0.0001223900000000, 0.0123004200000000 ] - [ 0.0051910900000000, 0.0000000000000000, 0.0122826400000000 ] - [ 0.0051994900000000, 0.0000000000000000, 0.0122093200000000 ] - [ 0.0045941900000000, -0.0021456800000000, 0.0023248400000000 ] - [ 0.0023861400000000, -0.0001341900000000, 0.0028959400000000 ] - [ 0.0045941900000000, 0.0021456800000000, 0.0023248400000000 ] - [ 0.0023861400000000, 0.0001341900000000, 0.0028959400000000 ] - [ 0.0026000600000000, 0.0000000000000000, 0.0030057300000000 ] - [ 0.0023735200000000, 0.0000000000000000, 0.0031685300000000 ] - [ -0.0035015300000000, 0.0000000000000000, -0.0023768200000000 ] - [ 0.0005552000000000, 0.0000000000000000, -0.0000505500000000 ] - [ -0.0028943800000000, 0.0002207800000000, -0.0031080300000000 ] - [ -0.0023226100000000, 0.0001433200000000, -0.0032734800000000 ] - [ -0.0028943800000000, -0.0002207800000000, -0.0031080300000000 ] - [ -0.0023226100000000, -0.0001433200000000, -0.0032734800000000 ] - [ 0.0051664800000000, 0.0033086100000000, 0.0012999200000000 ] - [ 0.0022495300000000, 0.0000763000000000, -0.0034405700000000 ] - [ 0.0051664800000000, -0.0033086100000000, 0.0012999200000000 ] - [ 0.0022495300000000, -0.0000763000000000, -0.0034405700000000 ] - [ 0.0025651800000000, 0.0000000000000000, -0.0036151300000000 ] - [ 0.0021935200000000, 0.0000000000000000, -0.0032809300000000 ] - [ -0.0020908100000000, 0.0000000000000000, 0.0039608300000000 ] - [ -0.0024768400000000, 0.0000000000000000, 0.0037594200000000 ] - [ -0.0022209200000000, -0.0001895200000000, 0.0041835200000000 ] - [ -0.0025800700000000, 0.0000082300000000, 0.0036708900000000 ] - [ -0.0022209200000000, 0.0001895200000000, 0.0041835200000000 ] - [ -0.0025800700000000, -0.0000082300000000, 0.0036708900000000 ] - [ -0.0056743300000000, 0.0000000000000000, -0.0057677900000000 ] - [ -0.0056855700000000, 0.0000000000000000, -0.0048530500000000 ] - [ -0.0059859900000000, -0.0004871000000000, -0.0052482100000000 ] - [ -0.0059021400000000, -0.0000828500000000, -0.0047564500000000 ] - [ -0.0059859900000000, 0.0004871000000000, -0.0052482100000000 ] - [ -0.0059021400000000, 0.0000828500000000, -0.0047564500000000 ] - [ 0.0036938600000000, -0.0010127000000000, 0.0085570700000000 ] - [ 0.0058989000000000, -0.0000300600000000, 0.0054027500000000 ] - [ 0.0036938600000000, 0.0010127000000000, 0.0085570700000000 ] - [ 0.0058989000000000, 0.0000300600000000, 0.0054027500000000 ] - [ 0.0056736900000000, 0.0000000000000000, 0.0048609100000000 ] - [ 0.0062219100000000, 0.0000000000000000, 0.0051973400000000 ] - [ -0.0059875800000000, 0.0000000000000000, 0.0036092800000000 ] - [ -0.0059709300000000, 0.0000000000000000, 0.0031141800000000 ] - [ -0.0059911800000000, -0.0001891700000000, 0.0039279400000000 ] - [ -0.0059018000000000, -0.0000791900000000, 0.0039293200000000 ] - [ -0.0059911800000000, 0.0001891700000000, 0.0039279400000000 ] - [ -0.0059018000000000, 0.0000791900000000, 0.0039293200000000 ] - [ 0.0004501100000000, 0.0059433400000000, 0.0031402400000000 ] - [ 0.0059259900000000, -0.0001992800000000, -0.0041414800000000 ] - [ 0.0004501100000000, -0.0059433400000000, 0.0031402400000000 ] - [ 0.0059259900000000, 0.0001992800000000, -0.0041414800000000 ] - [ 0.0056559200000000, 0.0000000000000000, -0.0039329500000000 ] - [ 0.0061458600000000, 0.0000000000000000, -0.0043299400000000 ] - [ 0.0029138200000000, 0.0000000000000000, 0.0060486200000000 ] - [ 0.0052073100000000, 0.0000000000000000, 0.0061822800000000 ] - [ 0.0030905200000000, 0.0006594800000000, 0.0063062800000000 ] - [ 0.0043310700000000, 0.0001415100000000, 0.0061074800000000 ] - [ 0.0030905200000000, -0.0006594800000000, 0.0063062800000000 ] - [ 0.0043310700000000, -0.0001415100000000, 0.0061074800000000 ] - [ -0.0039774700000000, -0.0008807100000000, -0.0083742600000000 ] - [ -0.0040210900000000, 0.0000020100000000, -0.0066274100000000 ] - [ -0.0039774700000000, 0.0008807100000000, -0.0083742600000000 ] - [ -0.0040210900000000, -0.0000020100000000, -0.0066274100000000 ] - [ -0.0041902400000000, 0.0000000000000000, -0.0068577200000000 ] - [ -0.0039831900000000, 0.0000000000000000, -0.0065733100000000 ] - [ 0.0093663500000000, 0.0000000000000000, 0.0200984500000000 ] - [ 0.0043919000000000, 0.0000000000000000, -0.0060740800000000 ] - [ 0.0037945600000000, -0.0008490600000000, -0.0061169000000000 ] - [ 0.0040870200000000, -0.0001221700000000, -0.0061521400000000 ] - [ 0.0037945600000000, 0.0008490600000000, -0.0061169000000000 ] - [ 0.0040870200000000, 0.0001221700000000, -0.0061521400000000 ] - [ -0.0029612600000000, 0.0018732000000000, 0.0052698800000000 ] - [ -0.0047303500000000, 0.0007387300000000, 0.0065080200000000 ] - [ -0.0029612600000000, -0.0018732000000000, 0.0052698800000000 ] - [ -0.0047303500000000, -0.0007387300000000, 0.0065080200000000 ] - [ -0.0038759000000000, 0.0000000000000000, 0.0062814700000000 ] - [ -0.0039942000000000, 0.0000000000000000, 0.0064738900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0030244000000000, 0.0000000000000000, -0.0046970000000000 ] - [ -0.0000343800000000, 0.0000000000000000, 0.0015405000000000 ] - [ 0.0000291200000000, 0.0008013300000000, 0.0009641900000000 ] - [ -0.0000168000000000, -0.0000006900000000, 0.0015972200000000 ] - [ 0.0000291200000000, -0.0008013300000000, 0.0009641900000000 ] - [ -0.0000168000000000, 0.0000006900000000, 0.0015972200000000 ] - [ -0.0003880200000000, -0.0000100600000000, -0.0019498500000000 ] - [ 0.0001514600000000, -0.0005143600000000, -0.0019855500000000 ] - [ -0.0003880200000000, 0.0000100600000000, -0.0019498500000000 ] - [ 0.0001514600000000, 0.0005143600000000, -0.0019855500000000 ] - [ -0.0002459300000000, 0.0000000000000000, -0.0019700500000000 ] - [ -0.0000152100000000, 0.0000000000000000, -0.0018231100000000 ] - [ 0.0120873900000000, 0.0000000000000000, -0.0138724900000000 ] - [ -0.0000511800000000, 0.0000000000000000, -0.0011540400000000 ] - [ 0.0000688700000000, -0.0004716100000000, -0.0010732600000000 ] - [ -0.0001494500000000, -0.0002635300000000, -0.0011510100000000 ] - [ 0.0000688700000000, 0.0004716100000000, -0.0010732600000000 ] - [ -0.0001494500000000, 0.0002635300000000, -0.0011510100000000 ] - [ 0.0004275900000000, 0.0012343200000000, 0.0003862700000000 ] - [ -0.0000865300000000, 0.0000713400000000, 0.0014835200000000 ] - [ 0.0004275900000000, -0.0012343200000000, 0.0003862700000000 ] - [ -0.0000865300000000, -0.0000713400000000, 0.0014835200000000 ] - [ -0.0001044900000000, 0.0000000000000000, 0.0013761300000000 ] - [ 0.0000117900000000, 0.0000000000000000, 0.0014183800000000 ] - [ -0.0222260600000000, 0.0000000000000000, 0.0853512900000000 ] - [ -0.0050701000000000, 0.0000000000000000, 0.0122794900000000 ] - [ -0.0057083800000000, 0.0002023500000000, 0.0127272700000000 ] - [ -0.0049051000000000, -0.0000148300000000, 0.0121894900000000 ] - [ -0.0057083800000000, -0.0002023500000000, 0.0127272700000000 ] - [ -0.0049051000000000, 0.0000148300000000, 0.0121894900000000 ] - [ 0.0052919900000000, 0.0000890300000000, -0.0125773500000000 ] - [ 0.0049227200000000, 0.0003197000000000, -0.0123058200000000 ] - [ 0.0052919900000000, -0.0000890300000000, -0.0125773500000000 ] - [ 0.0049227200000000, -0.0003197000000000, -0.0123058200000000 ] - [ 0.0051255700000000, 0.0000000000000000, -0.0122714500000000 ] - [ 0.0051071500000000, 0.0000000000000000, -0.0121209500000000 ] - [ -0.0061684900000000, 0.0000000000000000, -0.0118135400000000 ] - [ -0.0037832500000000, 0.0000000000000000, -0.0118155600000000 ] - [ -0.0049037400000000, -0.0004703000000000, -0.0114144900000000 ] - [ -0.0035608900000000, 0.0012108900000000, -0.0114182400000000 ] - [ -0.0049037400000000, 0.0004703000000000, -0.0114144900000000 ] - [ -0.0035608900000000, -0.0012108900000000, -0.0114182400000000 ] - [ 0.0050189400000000, 0.0001841600000000, 0.0114843100000000 ] - [ 0.0049874100000000, 0.0001214400000000, 0.0117289900000000 ] - [ 0.0050189400000000, -0.0001841600000000, 0.0114843100000000 ] - [ 0.0049874100000000, -0.0001214400000000, 0.0117289900000000 ] - [ 0.0050213000000000, 0.0000000000000000, 0.0117456000000000 ] - [ 0.0050143700000000, 0.0000000000000000, 0.0118186700000000 ] - [ 0.0002485700000000, 0.0021326200000000, 0.0044387300000000 ] - [ 0.0024669600000000, 0.0001344400000000, 0.0038693800000000 ] - [ 0.0002485700000000, -0.0021326200000000, 0.0044387300000000 ] - [ 0.0024669600000000, -0.0001344400000000, 0.0038693800000000 ] - [ 0.0022416100000000, 0.0000000000000000, 0.0037662500000000 ] - [ 0.0024712700000000, 0.0000000000000000, 0.0036033000000000 ] - [ -0.0013460800000000, 0.0000000000000000, -0.0043929300000000 ] - [ -0.0053583600000000, 0.0000000000000000, -0.0066828600000000 ] - [ -0.0019484900000000, -0.0002208000000000, -0.0036676700000000 ] - [ -0.0025189100000000, -0.0001418600000000, -0.0035014700000000 ] - [ -0.0019484900000000, 0.0002208000000000, -0.0036676700000000 ] - [ -0.0025189100000000, 0.0001418600000000, -0.0035014700000000 ] - [ -0.0003423900000000, -0.0033472700000000, -0.0081041600000000 ] - [ 0.0025954500000000, -0.0000774600000000, -0.0033326900000000 ] - [ -0.0003423900000000, 0.0033472700000000, -0.0081041600000000 ] - [ 0.0025954500000000, 0.0000774600000000, -0.0033326900000000 ] - [ 0.0022748400000000, 0.0000000000000000, -0.0031560800000000 ] - [ 0.0026505900000000, 0.0000000000000000, -0.0034927700000000 ] - [ -0.0027550300000000, 0.0000000000000000, 0.0028196000000000 ] - [ -0.0023605300000000, 0.0000000000000000, 0.0030164700000000 ] - [ -0.0026227800000000, 0.0001899400000000, 0.0025924200000000 ] - [ -0.0022581500000000, -0.0000076800000000, 0.0031047400000000 ] - [ -0.0026227800000000, -0.0001899400000000, 0.0025924200000000 ] - [ -0.0022581500000000, 0.0000076800000000, 0.0031047400000000 ] - [ -0.0061115400000000, 0.0000000000000000, -0.0031917600000000 ] - [ -0.0061077000000000, 0.0000000000000000, -0.0040982900000000 ] - [ -0.0058067700000000, 0.0004834800000000, -0.0037036700000000 ] - [ -0.0058927400000000, 0.0000823500000000, -0.0041937900000000 ] - [ -0.0058067700000000, -0.0004834800000000, -0.0037036700000000 ] - [ -0.0058927400000000, -0.0000823500000000, -0.0041937900000000 ] - [ 0.0081077200000000, 0.0010001000000000, 0.0004012100000000 ] - [ 0.0058880900000000, 0.0000320600000000, 0.0035471800000000 ] - [ 0.0081077200000000, -0.0010001000000000, 0.0004012100000000 ] - [ 0.0058880900000000, -0.0000320600000000, 0.0035471800000000 ] - [ 0.0061216500000000, 0.0000000000000000, 0.0040908100000000 ] - [ 0.0055705100000000, 0.0000000000000000, 0.0037536400000000 ] - [ -0.0058049000000000, 0.0000000000000000, 0.0053363100000000 ] - [ -0.0058254100000000, 0.0000000000000000, 0.0058291300000000 ] - [ -0.0058000300000000, 0.0001884400000000, 0.0050205700000000 ] - [ -0.0058911100000000, 0.0000766600000000, 0.0050212100000000 ] - [ -0.0058000300000000, -0.0001884400000000, 0.0050205700000000 ] - [ -0.0058911100000000, -0.0000766600000000, 0.0050212100000000 ] - [ 0.0114849200000000, -0.0060864400000000, -0.0120717700000000 ] - [ 0.0058566800000000, 0.0001940800000000, -0.0048095600000000 ] - [ 0.0114849200000000, 0.0060864400000000, -0.0120717700000000 ] - [ 0.0058566800000000, -0.0001940800000000, -0.0048095600000000 ] - [ 0.0061421000000000, 0.0000000000000000, -0.0050219800000000 ] - [ 0.0056403200000000, 0.0000000000000000, -0.0046200900000000 ] - [ 0.0050090000000000, 0.0000000000000000, 0.0067450500000000 ] - [ 0.0027195300000000, 0.0000000000000000, 0.0066352100000000 ] - [ 0.0048425900000000, -0.0006508600000000, 0.0065023300000000 ] - [ 0.0036052600000000, -0.0001444400000000, 0.0067114100000000 ] - [ 0.0048425900000000, 0.0006508600000000, 0.0065023300000000 ] - [ 0.0036052600000000, 0.0001444400000000, 0.0067114100000000 ] - [ -0.0039493400000000, 0.0008911200000000, -0.0044437200000000 ] - [ -0.0039210500000000, -0.0000030100000000, -0.0061971700000000 ] - [ -0.0039493400000000, -0.0008911200000000, -0.0044437200000000 ] - [ -0.0039210500000000, 0.0000030100000000, -0.0061971700000000 ] - [ -0.0037450400000000, 0.0000000000000000, -0.0059650200000000 ] - [ -0.0039579700000000, 0.0000000000000000, -0.0062506500000000 ] - [ -0.0009547000000000, 0.0000000000000000, -0.0316312200000000 ] - [ 0.0035451600000000, 0.0000000000000000, -0.0067404600000000 ] - [ 0.0041450700000000, 0.0008395600000000, -0.0066999700000000 ] - [ 0.0038480000000000, 0.0001229300000000, -0.0066627800000000 ] - [ 0.0041450700000000, -0.0008395600000000, -0.0066999700000000 ] - [ 0.0038480000000000, -0.0001229300000000, -0.0066627800000000 ] - [ -0.0049752700000000, -0.0018696400000000, 0.0075557000000000 ] - [ -0.0032134600000000, -0.0007314100000000, 0.0063200000000000 ] - [ -0.0049752700000000, 0.0018696400000000, 0.0075557000000000 ] - [ -0.0032134600000000, 0.0007314100000000, 0.0063200000000000 ] - [ -0.0040628600000000, 0.0000000000000000, 0.0065440100000000 ] - [ -0.0039453200000000, 0.0000000000000000, 0.0063481600000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005092700000000, -0.0004700900000000, 0.0017875800000000 ] - [ 0.0004029700000000, 0.0000495500000000, 0.0014953200000000 ] - [ -0.0001495200000000, 0.0000000000000000, 0.0014702000000000 ] - [ 0.0003555700000000, 0.0000000000000000, 0.0014807300000000 ] - [ -0.0005092700000000, 0.0004700900000000, 0.0017875800000000 ] - [ 0.0004029700000000, -0.0000495500000000, 0.0014953200000000 ] - [ 0.0003115700000000, 0.0000000000000000, -0.0016919500000000 ] - [ -0.0005073500000000, 0.0000000000000000, -0.0016198300000000 ] - [ 0.0002172900000000, -0.0000076000000000, -0.0015557100000000 ] - [ -0.0003848600000000, 0.0000807000000000, -0.0016386500000000 ] - [ 0.0002172900000000, 0.0000076000000000, -0.0015557100000000 ] - [ -0.0003848600000000, -0.0000807000000000, -0.0016386500000000 ] - [ 0.0012785300000000, -0.0001365000000000, -0.0014983300000000 ] - [ 0.0061883400000000, 0.0063032500000000, -0.0005422100000000 ] - [ 0.0003227000000000, 0.0000000000000000, -0.0013892200000000 ] - [ -0.0002480300000000, 0.0000000000000000, -0.0014170000000000 ] - [ 0.0012785300000000, 0.0001365000000000, -0.0014983300000000 ] - [ 0.0061883400000000, -0.0063032500000000, -0.0005422100000000 ] - [ 0.0026968800000000, 0.0000000000000000, -0.0028274100000000 ] - [ 0.0009203000000000, 0.0000000000000000, 0.0016669400000000 ] - [ 0.0009392000000000, -0.0033335800000000, -0.0014189600000000 ] - [ 0.0002324700000000, 0.0004288800000000, 0.0022392300000000 ] - [ 0.0009392000000000, 0.0033335800000000, -0.0014189600000000 ] - [ 0.0002324700000000, -0.0004288800000000, 0.0022392300000000 ] - [ -0.0025186600000000, -0.0041411700000000, 0.0141750200000000 ] - [ -0.0042672500000000, 0.0008940400000000, 0.0119739200000000 ] - [ -0.0053954400000000, 0.0000000000000000, 0.0121922300000000 ] - [ -0.0047095400000000, 0.0000000000000000, 0.0119637800000000 ] - [ -0.0025186600000000, 0.0041411700000000, 0.0141750200000000 ] - [ -0.0042672500000000, -0.0008940400000000, 0.0119739200000000 ] - [ 0.0063222900000000, 0.0000000000000000, -0.0130903800000000 ] - [ 0.0056739800000000, 0.0000000000000000, -0.0090455100000000 ] - [ 0.0057961000000000, 0.0000486400000000, -0.0124852300000000 ] - [ 0.0049478300000000, 0.0000528000000000, -0.0119145300000000 ] - [ 0.0057961000000000, -0.0000486400000000, -0.0124852300000000 ] - [ 0.0049478300000000, -0.0000528000000000, -0.0119145300000000 ] - [ -0.0044809200000000, 0.0000156500000000, -0.0118397800000000 ] - [ -0.0065174400000000, 0.0028686700000000, -0.0147605900000000 ] - [ -0.0046151400000000, 0.0000000000000000, -0.0117839400000000 ] - [ -0.0057865300000000, 0.0000000000000000, -0.0121582400000000 ] - [ -0.0044809200000000, -0.0000156500000000, -0.0118397800000000 ] - [ -0.0065174400000000, -0.0028686700000000, -0.0147605900000000 ] - [ 0.0046036200000000, 0.0000000000000000, 0.0116812900000000 ] - [ 0.0057128100000000, 0.0000000000000000, 0.0120707600000000 ] - [ 0.0045520300000000, 0.0001811100000000, 0.0118108200000000 ] - [ 0.0056092700000000, 0.0000415400000000, 0.0121745000000000 ] - [ 0.0045520300000000, -0.0001811100000000, 0.0118108200000000 ] - [ 0.0056092700000000, -0.0000415400000000, 0.0121745000000000 ] - [ -0.0617982300000000, 0.0000000000000000, 0.0107164000000000 ] - [ 0.0034819800000000, 0.0000000000000000, 0.0032231400000000 ] - [ 0.0006071400000000, -0.0004915300000000, 0.0038884200000000 ] - [ 0.0032623400000000, 0.0001549100000000, 0.0034014500000000 ] - [ 0.0006071400000000, 0.0004915300000000, 0.0038884200000000 ] - [ 0.0032623400000000, -0.0001549100000000, 0.0034014500000000 ] - [ -0.0016027800000000, -0.0000175500000000, -0.0032838600000000 ] - [ -0.0049735400000000, 0.0007150400000000, -0.0029281800000000 ] - [ -0.0018265800000000, 0.0000000000000000, -0.0034213100000000 ] - [ -0.0033765300000000, 0.0000000000000000, -0.0032206400000000 ] - [ -0.0016027800000000, 0.0000175500000000, -0.0032838600000000 ] - [ -0.0049735400000000, -0.0007150400000000, -0.0029281800000000 ] - [ 0.0026892800000000, 0.0000000000000000, -0.0028891800000000 ] - [ 0.0026834100000000, 0.0000000000000000, -0.0053565500000000 ] - [ 0.0026472500000000, -0.0002109500000000, -0.0028060300000000 ] - [ 0.0026448800000000, 0.0001625300000000, -0.0037034000000000 ] - [ 0.0026472500000000, 0.0002109500000000, -0.0028060300000000 ] - [ 0.0026448800000000, -0.0001625300000000, -0.0037034000000000 ] - [ -0.0025219000000000, 0.0000147100000000, 0.0032539400000000 ] - [ -0.0022113500000000, 0.0002053800000000, 0.0033649500000000 ] - [ -0.0025370800000000, 0.0000000000000000, 0.0033242300000000 ] - [ -0.0024057300000000, 0.0000000000000000, 0.0033889600000000 ] - [ -0.0025219000000000, -0.0000147100000000, 0.0032539400000000 ] - [ -0.0022113500000000, -0.0002053800000000, 0.0033649500000000 ] - [ -0.0050800900000000, 0.0005981800000000, -0.0031336500000000 ] - [ -0.0065154900000000, -0.0003576000000000, -0.0048643400000000 ] - [ -0.0049546000000000, 0.0000000000000000, -0.0034134000000000 ] - [ -0.0061779400000000, 0.0000000000000000, -0.0049804200000000 ] - [ -0.0050800900000000, -0.0005981800000000, -0.0031336500000000 ] - [ -0.0065154900000000, 0.0003576000000000, -0.0048643400000000 ] - [ 0.0041961300000000, 0.0000000000000000, 0.0039496200000000 ] - [ 0.0099630200000000, 0.0000000000000000, 0.0063187100000000 ] - [ 0.0047719300000000, 0.0007817300000000, 0.0043549400000000 ] - [ 0.0064965900000000, -0.0017844900000000, 0.0053185500000000 ] - [ 0.0047719300000000, -0.0007817300000000, 0.0043549400000000 ] - [ 0.0064965900000000, 0.0017844900000000, 0.0053185500000000 ] - [ -0.0066893600000000, 0.0001935700000000, 0.0047923800000000 ] - [ -0.0052662900000000, -0.0004565400000000, 0.0042671300000000 ] - [ -0.0065276000000000, 0.0000000000000000, 0.0046560200000000 ] - [ -0.0055723600000000, 0.0000000000000000, 0.0044614000000000 ] - [ -0.0066893600000000, -0.0001935700000000, 0.0047923800000000 ] - [ -0.0052662900000000, 0.0004565400000000, 0.0042671300000000 ] - [ 0.0116488600000000, 0.0000000000000000, -0.0036401200000000 ] - [ 0.0048502900000000, 0.0000000000000000, -0.0042531400000000 ] - [ 0.0078628300000000, 0.0001974600000000, -0.0050289200000000 ] - [ 0.0051797000000000, -0.0002900400000000, -0.0042020600000000 ] - [ 0.0078628300000000, -0.0001974600000000, -0.0050289200000000 ] - [ 0.0051797000000000, 0.0002900400000000, -0.0042020600000000 ] - [ 0.0035486000000000, 0.0000121100000000, 0.0062925500000000 ] - [ 0.0045056500000000, -0.0003407800000000, 0.0071665300000000 ] - [ 0.0034979500000000, 0.0000000000000000, 0.0062571800000000 ] - [ 0.0043031600000000, 0.0000000000000000, 0.0066894900000000 ] - [ 0.0035486000000000, -0.0000121100000000, 0.0062925500000000 ] - [ 0.0045056500000000, 0.0003407800000000, 0.0071665300000000 ] - [ -0.0035502200000000, 0.0000000000000000, -0.0063776100000000 ] - [ -0.0047611300000000, 0.0000000000000000, -0.0060841200000000 ] - [ -0.0035860300000000, -0.0000175700000000, -0.0064679200000000 ] - [ -0.0043633800000000, -0.0001233800000000, -0.0062804500000000 ] - [ -0.0035860300000000, 0.0000175700000000, -0.0064679200000000 ] - [ -0.0043633800000000, 0.0001233800000000, -0.0062804500000000 ] - [ 0.0187575700000000, -0.0084535800000000, -0.0093932500000000 ] - [ 0.0020406800000000, 0.0001578100000000, -0.0066800000000000 ] - [ 0.0049856500000000, 0.0000000000000000, -0.0072015200000000 ] - [ 0.0033074300000000, 0.0000000000000000, -0.0063833000000000 ] - [ 0.0187575700000000, 0.0084535800000000, -0.0093932500000000 ] - [ 0.0020406800000000, -0.0001578100000000, -0.0066800000000000 ] - [ -0.0057859400000000, 0.0000000000000000, 0.0064412800000000 ] - [ 0.0013956600000000, 0.0000000000000000, 0.0059137400000000 ] - [ -0.0051658200000000, 0.0002024300000000, 0.0064654900000000 ] - [ -0.0024532800000000, -0.0011425400000000, 0.0053926600000000 ] - [ -0.0051658200000000, -0.0002024300000000, 0.0064654900000000 ] - [ -0.0024532800000000, 0.0011425400000000, 0.0053926600000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006677300000000, 0.0004659700000000, 0.0012083400000000 ] - [ -0.0002424800000000, -0.0000487700000000, 0.0014945600000000 ] - [ 0.0003087600000000, 0.0000000000000000, 0.0015211100000000 ] - [ -0.0001963500000000, 0.0000000000000000, 0.0015097300000000 ] - [ 0.0006677300000000, -0.0004659700000000, 0.0012083400000000 ] - [ -0.0002424800000000, 0.0000487700000000, 0.0014945600000000 ] - [ -0.0004694300000000, 0.0000000000000000, -0.0012960900000000 ] - [ 0.0003468300000000, 0.0000000000000000, -0.0013712200000000 ] - [ -0.0003758500000000, 0.0000078400000000, -0.0014333700000000 ] - [ 0.0002248400000000, -0.0000805600000000, -0.0013515800000000 ] - [ -0.0003758500000000, -0.0000078400000000, -0.0014333700000000 ] - [ 0.0002248400000000, 0.0000805600000000, -0.0013515800000000 ] - [ -0.0011119500000000, 0.0001398500000000, -0.0014937700000000 ] - [ -0.0059697700000000, -0.0062414400000000, -0.0024479400000000 ] - [ -0.0001626300000000, 0.0000000000000000, -0.0016012400000000 ] - [ 0.0004057000000000, 0.0000000000000000, -0.0015747700000000 ] - [ -0.0011119500000000, -0.0001398500000000, -0.0014937700000000 ] - [ -0.0059697700000000, 0.0062414400000000, -0.0024479400000000 ] - [ -0.0028576200000000, 0.0000000000000000, 0.0058584800000000 ] - [ -0.0010864700000000, 0.0000000000000000, 0.0013234700000000 ] - [ -0.0011083700000000, 0.0033379900000000, 0.0044177200000000 ] - [ -0.0003913700000000, -0.0004289800000000, 0.0007560200000000 ] - [ -0.0011083700000000, -0.0033379900000000, 0.0044177200000000 ] - [ -0.0003913700000000, 0.0004289800000000, 0.0007560200000000 ] - [ -0.0077003100000000, 0.0041711300000000, 0.0098302800000000 ] - [ -0.0059416700000000, -0.0008843000000000, 0.0120556600000000 ] - [ -0.0048175300000000, 0.0000000000000000, 0.0118347100000000 ] - [ -0.0055029200000000, 0.0000000000000000, 0.0120624400000000 ] - [ -0.0077003100000000, -0.0041711300000000, 0.0098302800000000 ] - [ -0.0059416700000000, 0.0008843000000000, 0.0120556600000000 ] - [ 0.0038899600000000, 0.0000000000000000, -0.0109361600000000 ] - [ 0.0045414500000000, 0.0000000000000000, -0.0149600700000000 ] - [ 0.0044170100000000, -0.0000478000000000, -0.0115405100000000 ] - [ 0.0052645000000000, -0.0000535100000000, -0.0121118000000000 ] - [ 0.0044170100000000, 0.0000478000000000, -0.0115405100000000 ] - [ 0.0052645000000000, 0.0000535100000000, -0.0121118000000000 ] - [ -0.0057299000000000, -0.0000167400000000, -0.0121867200000000 ] - [ -0.0037152700000000, -0.0028830700000000, -0.0092527000000000 ] - [ -0.0055977200000000, 0.0000000000000000, -0.0122421500000000 ] - [ -0.0044286200000000, 0.0000000000000000, -0.0118689400000000 ] - [ -0.0057299000000000, 0.0000167400000000, -0.0121867200000000 ] - [ -0.0037152700000000, 0.0028830700000000, -0.0092527000000000 ] - [ 0.0056121200000000, 0.0000000000000000, 0.0123463600000000 ] - [ 0.0045010000000000, 0.0000000000000000, 0.0119552200000000 ] - [ 0.0056640400000000, -0.0001826200000000, 0.0122134300000000 ] - [ 0.0046051800000000, -0.0000416300000000, 0.0118533000000000 ] - [ 0.0056640400000000, 0.0001826200000000, 0.0122134300000000 ] - [ 0.0046051800000000, 0.0000416300000000, 0.0118533000000000 ] - [ 0.0663953200000000, 0.0000000000000000, -0.0043110700000000 ] - [ 0.0013664600000000, 0.0000000000000000, 0.0035476800000000 ] - [ 0.0042415700000000, 0.0004856000000000, 0.0028839500000000 ] - [ 0.0015862200000000, -0.0001552900000000, 0.0033709400000000 ] - [ 0.0042415700000000, -0.0004856000000000, 0.0028839500000000 ] - [ 0.0015862200000000, 0.0001552900000000, 0.0033709400000000 ] - [ -0.0032422200000000, 0.0000174700000000, -0.0034874100000000 ] - [ 0.0001175600000000, -0.0007239500000000, -0.0038651700000000 ] - [ -0.0030186900000000, 0.0000000000000000, -0.0033512300000000 ] - [ -0.0014695900000000, 0.0000000000000000, -0.0035515100000000 ] - [ -0.0032422200000000, -0.0000174700000000, -0.0034874100000000 ] - [ 0.0001175600000000, 0.0007239500000000, -0.0038651700000000 ] - [ 0.0021675700000000, 0.0000000000000000, -0.0038780200000000 ] - [ 0.0021616900000000, 0.0000000000000000, -0.0014326500000000 ] - [ 0.0021996000000000, 0.0002112100000000, -0.0039674800000000 ] - [ 0.0021973700000000, -0.0001624700000000, -0.0030670200000000 ] - [ 0.0021996000000000, -0.0002112100000000, -0.0039674800000000 ] - [ 0.0021973700000000, 0.0001624700000000, -0.0030670200000000 ] - [ -0.0023228600000000, -0.0000151400000000, 0.0035182100000000 ] - [ -0.0026345500000000, -0.0002040900000000, 0.0034072900000000 ] - [ -0.0023067400000000, 0.0000000000000000, 0.0034473000000000 ] - [ -0.0024408100000000, 0.0000000000000000, 0.0033830700000000 ] - [ -0.0023228600000000, 0.0000151400000000, 0.0035182100000000 ] - [ -0.0026345500000000, 0.0002040900000000, 0.0034072900000000 ] - [ -0.0067238500000000, -0.0006023800000000, -0.0058184300000000 ] - [ -0.0052837400000000, 0.0003578000000000, -0.0040841700000000 ] - [ -0.0068484400000000, 0.0000000000000000, -0.0055337200000000 ] - [ -0.0056203200000000, 0.0000000000000000, -0.0039711000000000 ] - [ -0.0067238500000000, 0.0006023800000000, -0.0058184300000000 ] - [ -0.0052837400000000, -0.0003578000000000, -0.0040841700000000 ] - [ 0.0076062700000000, 0.0000000000000000, 0.0050069900000000 ] - [ 0.0023234400000000, 0.0000000000000000, 0.0023909800000000 ] - [ 0.0070253600000000, -0.0007780300000000, 0.0045906300000000 ] - [ 0.0053140100000000, 0.0017890700000000, 0.0036388300000000 ] - [ 0.0070253600000000, 0.0007780300000000, 0.0045906300000000 ] - [ 0.0053140100000000, -0.0017890700000000, 0.0036388300000000 ] - [ -0.0051077400000000, -0.0001937000000000, 0.0041535200000000 ] - [ -0.0065273200000000, 0.0004531200000000, 0.0046860300000000 ] - [ -0.0052704900000000, 0.0000000000000000, 0.0042916700000000 ] - [ -0.0062245700000000, 0.0000000000000000, 0.0044865800000000 ] - [ -0.0051077400000000, 0.0001937000000000, 0.0041535200000000 ] - [ -0.0065273200000000, -0.0004531200000000, 0.0046860300000000 ] - [ 0.0001160800000000, 0.0000000000000000, -0.0054366500000000 ] - [ 0.0069402300000000, 0.0000000000000000, -0.0046915700000000 ] - [ 0.0039303800000000, -0.0001928900000000, -0.0039233900000000 ] - [ 0.0066166100000000, 0.0002883700000000, -0.0047435100000000 ] - [ 0.0039303800000000, 0.0001928900000000, -0.0039233900000000 ] - [ 0.0066166100000000, -0.0002883700000000, -0.0047435100000000 ] - [ 0.0043876200000000, -0.0000098000000000, 0.0065288600000000 ] - [ 0.0034371900000000, 0.0003360000000000, 0.0056493600000000 ] - [ 0.0044404900000000, 0.0000000000000000, 0.0065658200000000 ] - [ 0.0036356600000000, 0.0000000000000000, 0.0061338100000000 ] - [ 0.0043876200000000, 0.0000098000000000, 0.0065288600000000 ] - [ 0.0034371900000000, -0.0003360000000000, 0.0056493600000000 ] - [ -0.0043885100000000, 0.0000000000000000, -0.0064486200000000 ] - [ -0.0031793700000000, 0.0000000000000000, -0.0067381000000000 ] - [ -0.0043552700000000, 0.0000189100000000, -0.0063561000000000 ] - [ -0.0035750500000000, 0.0001224500000000, -0.0065440000000000 ] - [ -0.0043552700000000, -0.0000189100000000, -0.0063561000000000 ] - [ -0.0035750500000000, -0.0001224500000000, -0.0065440000000000 ] - [ -0.0110615900000000, 0.0088902900000000, -0.0032066400000000 ] - [ 0.0058991200000000, -0.0001531400000000, -0.0061459000000000 ] - [ 0.0029498800000000, 0.0000000000000000, -0.0056211700000000 ] - [ 0.0046304800000000, 0.0000000000000000, -0.0064411000000000 ] - [ -0.0110615900000000, -0.0088902900000000, -0.0032066400000000 ] - [ 0.0058991200000000, 0.0001531400000000, -0.0061459000000000 ] - [ -0.0021572900000000, 0.0000000000000000, 0.0063841900000000 ] - [ -0.0091414200000000, 0.0000000000000000, 0.0071758200000000 ] - [ -0.0027757200000000, -0.0002004500000000, 0.0063596300000000 ] - [ -0.0054759800000000, 0.0011450300000000, 0.0074269300000000 ] - [ -0.0027757200000000, 0.0002004500000000, 0.0063596300000000 ] - [ -0.0054759800000000, -0.0011450300000000, 0.0074269300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001016700000000, -0.0003249100000000, 0.0013635300000000 ] - [ 0.0000573100000000, -0.0000342400000000, 0.0013663400000000 ] - [ 0.0000800100000000, 0.0003991500000000, 0.0014952200000000 ] - [ 0.0000781600000000, 0.0001182200000000, 0.0014942700000000 ] - [ 0.0000601300000000, -0.0003199500000000, 0.0016347800000000 ] - [ 0.0000991000000000, -0.0000344000000000, 0.0016217100000000 ] - [ -0.0000799600000000, -0.0001588600000000, -0.0014924100000000 ] - [ -0.0000775000000000, -0.0003184600000000, -0.0014926500000000 ] - [ -0.0001069500000000, 0.0000505700000000, -0.0014526000000000 ] - [ -0.0000638400000000, 0.0001106100000000, -0.0014829800000000 ] - [ -0.0000529100000000, 0.0000506100000000, -0.0015354100000000 ] - [ -0.0000937200000000, 0.0001119800000000, -0.0015042200000000 ] - [ -0.0018553700000000, -0.0005805600000000, -0.0016362600000000 ] - [ 0.0044641100000000, 0.0017185300000000, -0.0013152600000000 ] - [ 0.0000776500000000, 0.0005302600000000, -0.0014972200000000 ] - [ 0.0000808000000000, 0.0007016100000000, -0.0014964900000000 ] - [ 0.0019970400000000, -0.0005797300000000, -0.0013625500000000 ] - [ -0.0043045300000000, 0.0017366300000000, -0.0016787000000000 ] - [ -0.0000893700000000, -0.0022653900000000, 0.0015204300000000 ] - [ -0.0000836900000000, -0.0002139900000000, 0.0014935500000000 ] - [ -0.0010956300000000, 0.0039151200000000, 0.0038079600000000 ] - [ 0.0001119000000000, 0.0002664900000000, 0.0017503400000000 ] - [ 0.0009310600000000, 0.0039052300000000, -0.0008079200000000 ] - [ -0.0002727500000000, 0.0002700600000000, 0.0012350200000000 ] - [ -0.0080098300000000, 0.0014539400000000, 0.0098624400000000 ] - [ -0.0050394600000000, -0.0003456800000000, 0.0118790200000000 ] - [ -0.0051075400000000, 0.0006816100000000, 0.0120110300000000 ] - [ -0.0051088700000000, 0.0004281200000000, 0.0120127100000000 ] - [ -0.0022159500000000, 0.0014518200000000, 0.0141404900000000 ] - [ -0.0051834100000000, -0.0003412500000000, 0.0121475800000000 ] - [ 0.0050994800000000, -0.0001800600000000, -0.0120066800000000 ] - [ 0.0051074400000000, -0.0002631900000000, -0.0120212700000000 ] - [ 0.0049841300000000, 0.0000232000000000, -0.0117907400000000 ] - [ 0.0052342100000000, 0.0002092000000000, -0.0118699700000000 ] - [ 0.0052281500000000, 0.0000216200000000, -0.0122324500000000 ] - [ 0.0049827000000000, 0.0002093700000000, -0.0121553600000000 ] - [ -0.0053759000000000, -0.0001345800000000, -0.0120908300000000 ] - [ -0.0037358100000000, 0.0018829100000000, -0.0153445400000000 ] - [ -0.0051099000000000, 0.0004059500000000, -0.0120136900000000 ] - [ -0.0051069100000000, 0.0007415500000000, -0.0120126400000000 ] - [ -0.0048446100000000, -0.0001346400000000, -0.0119371100000000 ] - [ -0.0064739600000000, 0.0018946600000000, -0.0086886700000000 ] - [ 0.0051108400000000, -0.0002732800000000, 0.0120153500000000 ] - [ 0.0051061600000000, -0.0002143700000000, 0.0120126200000000 ] - [ 0.0049915600000000, 0.0003981500000000, 0.0122036200000000 ] - [ 0.0050689600000000, 0.0001232300000000, 0.0120044000000000 ] - [ 0.0052284100000000, 0.0003981900000000, 0.0118241700000000 ] - [ 0.0051429800000000, 0.0001230600000000, 0.0120204100000000 ] - [ 0.0029634400000000, -0.0553085000000000, 0.0030824800000000 ] - [ 0.0024213100000000, -0.0006897800000000, 0.0033839900000000 ] - [ 0.0029197700000000, 0.0032197600000000, 0.0030892800000000 ] - [ 0.0022675300000000, 0.0002658400000000, 0.0032882300000000 ] - [ 0.0019424900000000, 0.0031702200000000, 0.0036785200000000 ] - [ 0.0025776200000000, 0.0002657000000000, 0.0034807200000000 ] - [ -0.0024456500000000, -0.0001351000000000, -0.0031934100000000 ] - [ -0.0016992400000000, 0.0001750100000000, -0.0006051900000000 ] - [ -0.0024273000000000, 0.0002629800000000, -0.0033846300000000 ] - [ -0.0024216000000000, 0.0004605700000000, -0.0033843400000000 ] - [ -0.0024106500000000, -0.0001360800000000, -0.0035764700000000 ] - [ -0.0031384200000000, 0.0001818400000000, -0.0061628300000000 ] - [ 0.0024296700000000, -0.0003122300000000, -0.0033842000000000 ] - [ 0.0024229900000000, -0.0003122100000000, -0.0033792700000000 ] - [ 0.0022629200000000, 0.0002451100000000, -0.0037142300000000 ] - [ 0.0026349200000000, 0.0002441000000000, -0.0035214000000000 ] - [ 0.0025878900000000, 0.0002453800000000, -0.0030568100000000 ] - [ 0.0022127800000000, 0.0002464200000000, -0.0032446900000000 ] - [ -0.0024090500000000, -0.0000343900000000, 0.0034197900000000 ] - [ -0.0022217600000000, -0.0000558200000000, 0.0033430800000000 ] - [ -0.0024241400000000, 0.0001619000000000, 0.0033858400000000 ] - [ -0.0024257400000000, 0.0001360100000000, 0.0033849600000000 ] - [ -0.0024389400000000, -0.0000341700000000, 0.0033530200000000 ] - [ -0.0026313600000000, -0.0000557100000000, 0.0034272400000000 ] - [ -0.0054342400000000, 0.0004867400000000, -0.0049814500000000 ] - [ -0.0059301400000000, 0.0001860100000000, -0.0045168400000000 ] - [ -0.0059037100000000, -0.0013331600000000, -0.0044774300000000 ] - [ -0.0059015900000000, -0.0004265200000000, -0.0044725100000000 ] - [ -0.0063772100000000, 0.0004984200000000, -0.0039853200000000 ] - [ -0.0058699300000000, 0.0001836900000000, -0.0044270400000000 ] - [ 0.0059071100000000, 0.0021122600000000, 0.0044802500000000 ] - [ 0.0059074900000000, 0.0035146400000000, 0.0044718600000000 ] - [ 0.0065401500000000, -0.0010399600000000, 0.0046694100000000 ] - [ 0.0052002300000000, -0.0010757200000000, 0.0048018600000000 ] - [ 0.0052683600000000, -0.0010377600000000, 0.0042842000000000 ] - [ 0.0066047300000000, -0.0010955600000000, 0.0041452800000000 ] - [ -0.0058626500000000, 0.0001672000000000, 0.0043945900000000 ] - [ -0.0061343200000000, 0.0002257300000000, 0.0038105200000000 ] - [ -0.0059000600000000, -0.0003057200000000, 0.0044723100000000 ] - [ -0.0059029200000000, -0.0003927500000000, 0.0044725000000000 ] - [ -0.0059341700000000, 0.0001712500000000, 0.0045475100000000 ] - [ -0.0056735200000000, 0.0002230000000000, 0.0051359900000000 ] - [ 0.0058826000000000, 0.0045861500000000, -0.0044828800000000 ] - [ 0.0059053100000000, 0.0004073900000000, -0.0044734200000000 ] - [ 0.0060276700000000, -0.0010709400000000, -0.0036088400000000 ] - [ 0.0058343800000000, -0.0002143900000000, -0.0043866300000000 ] - [ 0.0057678900000000, -0.0010802200000000, -0.0053343400000000 ] - [ 0.0059741300000000, -0.0002164000000000, -0.0045606800000000 ] - [ 0.0040433900000000, 0.0001415300000000, 0.0065475500000000 ] - [ 0.0037100800000000, 0.0002199600000000, 0.0070203400000000 ] - [ 0.0039706700000000, -0.0003306500000000, 0.0064132100000000 ] - [ 0.0039693100000000, -0.0003039800000000, 0.0064123100000000 ] - [ 0.0038957500000000, 0.0001402000000000, 0.0062774300000000 ] - [ 0.0042311800000000, 0.0002191600000000, 0.0057933300000000 ] - [ -0.0039719800000000, 0.0001803100000000, -0.0064162500000000 ] - [ -0.0039672100000000, 0.0002444900000000, -0.0064146100000000 ] - [ -0.0039833100000000, -0.0001502500000000, -0.0063247400000000 ] - [ -0.0040292700000000, -0.0001265700000000, -0.0063441200000000 ] - [ -0.0039604300000000, -0.0001516300000000, -0.0065047200000000 ] - [ -0.0039079900000000, -0.0001265800000000, -0.0064834400000000 ] - [ -0.0070373700000000, 0.0141263500000000, -0.0010776100000000 ] - [ 0.0033716700000000, 0.0004513100000000, -0.0065538100000000 ] - [ 0.0039736000000000, -0.0035124300000000, -0.0064123300000000 ] - [ 0.0039726600000000, -0.0004112900000000, -0.0064135300000000 ] - [ 0.0144773700000000, 0.0137763300000000, -0.0114370900000000 ] - [ 0.0045856500000000, 0.0004509800000000, -0.0062699800000000 ] - [ -0.0039629400000000, 0.0009837700000000, 0.0064143500000000 ] - [ -0.0039755100000000, 0.0037880400000000, 0.0064305400000000 ] - [ -0.0032872100000000, -0.0005478000000000, 0.0061607500000000 ] - [ -0.0045989600000000, -0.0008985600000000, 0.0057672700000000 ] - [ -0.0046463700000000, -0.0005448400000000, 0.0066639100000000 ] - [ -0.0033534800000000, -0.0009121900000000, 0.0070642600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000090600000000, -0.0012897300000000, 0.0027886800000000 ] - [ 0.0000991600000000, 0.0000206300000000, 0.0015946100000000 ] - [ 0.0001345900000000, 0.0000000000000000, 0.0019218000000000 ] - [ 0.0000070000000000, 0.0000000000000000, 0.0016200000000000 ] - [ -0.0000090600000000, 0.0012897300000000, 0.0027886800000000 ] - [ 0.0000991600000000, -0.0000206300000000, 0.0015946100000000 ] - [ 0.0000296000000000, 0.0000000000000000, -0.0008080500000000 ] - [ -0.0000569000000000, 0.0000000000000000, -0.0004298100000000 ] - [ 0.0000036300000000, -0.0000188700000000, -0.0010176200000000 ] - [ -0.0000322600000000, -0.0001521100000000, -0.0007323200000000 ] - [ 0.0000036300000000, 0.0000188700000000, -0.0010176200000000 ] - [ -0.0000322600000000, 0.0001521100000000, -0.0007323200000000 ] - [ -0.0006506600000000, -0.0000068600000000, -0.0024766400000000 ] - [ 0.0017909500000000, 0.0011970900000000, -0.0036743400000000 ] - [ 0.0000722500000000, 0.0000000000000000, -0.0020960300000000 ] - [ 0.0002908900000000, 0.0000000000000000, -0.0022557100000000 ] - [ -0.0006506600000000, 0.0000068600000000, -0.0024766400000000 ] - [ 0.0017909500000000, -0.0011970900000000, -0.0036743400000000 ] - [ -0.0037606200000000, 0.0000000000000000, 0.0039855600000000 ] - [ 0.0016854600000000, 0.0000000000000000, 0.0013490200000000 ] - [ -0.0006618200000000, 0.0013639500000000, 0.0025832100000000 ] - [ 0.0000119600000000, 0.0000427300000000, 0.0014042300000000 ] - [ -0.0006618200000000, -0.0013639500000000, 0.0025832100000000 ] - [ 0.0000119600000000, -0.0000427300000000, 0.0014042300000000 ] - [ -0.0016405500000000, -0.0034558600000000, 0.0109657000000000 ] - [ -0.0055196000000000, -0.0007037100000000, 0.0115264800000000 ] - [ -0.0049410500000000, 0.0000000000000000, 0.0116340300000000 ] - [ -0.0052978200000000, 0.0000000000000000, 0.0117961900000000 ] - [ -0.0016405500000000, 0.0034558600000000, 0.0109657000000000 ] - [ -0.0055196000000000, 0.0007037100000000, 0.0115264800000000 ] - [ 0.0040949400000000, 0.0000000000000000, -0.0110045600000000 ] - [ 0.0059683600000000, 0.0000000000000000, -0.0086905900000000 ] - [ 0.0047259400000000, 0.0000759700000000, -0.0117345100000000 ] - [ 0.0053478500000000, 0.0002865500000000, -0.0118999500000000 ] - [ 0.0047259400000000, -0.0000759700000000, -0.0117345100000000 ] - [ 0.0053478500000000, -0.0002865500000000, -0.0118999500000000 ] - [ -0.0048563000000000, -0.0000771600000000, -0.0120657600000000 ] - [ -0.0075054700000000, -0.0059960800000000, -0.0073296100000000 ] - [ -0.0050092600000000, 0.0000000000000000, -0.0119065300000000 ] - [ -0.0052979600000000, 0.0000000000000000, -0.0122411600000000 ] - [ -0.0048563000000000, 0.0000771600000000, -0.0120657600000000 ] - [ -0.0075054700000000, 0.0059960800000000, -0.0073296100000000 ] - [ 0.0051127700000000, 0.0000000000000000, 0.0125810500000000 ] - [ 0.0051846700000000, 0.0000000000000000, 0.0123839200000000 ] - [ 0.0050571600000000, 0.0004994700000000, 0.0128076000000000 ] - [ 0.0051206400000000, 0.0001027900000000, 0.0122947400000000 ] - [ 0.0050571600000000, -0.0004994700000000, 0.0128076000000000 ] - [ 0.0051206400000000, -0.0001027900000000, 0.0122947400000000 ] - [ 0.0098879100000000, 0.0000000000000000, -0.0484970000000000 ] - [ 0.0022640600000000, 0.0000000000000000, 0.0028057400000000 ] - [ 0.0029253700000000, 0.0002885800000000, 0.0022530600000000 ] - [ 0.0024421500000000, 0.0000959500000000, 0.0029544000000000 ] - [ 0.0029253700000000, -0.0002885800000000, 0.0022530600000000 ] - [ 0.0024421500000000, -0.0000959500000000, 0.0029544000000000 ] - [ -0.0023230000000000, 0.0001918800000000, -0.0034813700000000 ] - [ -0.0019582600000000, 0.0027918800000000, 0.0001948500000000 ] - [ -0.0024603100000000, 0.0000000000000000, -0.0034392900000000 ] - [ -0.0022621700000000, 0.0000000000000000, -0.0035414300000000 ] - [ -0.0023230000000000, -0.0001918800000000, -0.0034813700000000 ] - [ -0.0019582600000000, -0.0027918800000000, 0.0001948500000000 ] - [ 0.0043738600000000, 0.0000000000000000, -0.0025257800000000 ] - [ 0.0019321300000000, 0.0000000000000000, -0.0025196000000000 ] - [ 0.0027440300000000, -0.0001387000000000, -0.0029659100000000 ] - [ 0.0018475500000000, -0.0003279200000000, -0.0029685600000000 ] - [ 0.0027440300000000, 0.0001387000000000, -0.0029659100000000 ] - [ 0.0018475500000000, 0.0003279200000000, -0.0029685600000000 ] - [ -0.0022948100000000, -0.0000331000000000, 0.0039825300000000 ] - [ -0.0024039700000000, 0.0000418300000000, 0.0041948100000000 ] - [ -0.0023659300000000, 0.0000000000000000, 0.0039805100000000 ] - [ -0.0024285800000000, 0.0000000000000000, 0.0037684700000000 ] - [ -0.0022948100000000, 0.0000331000000000, 0.0039825300000000 ] - [ -0.0024039700000000, -0.0000418300000000, 0.0041948100000000 ] - [ -0.0052419300000000, -0.0005637000000000, -0.0058811500000000 ] - [ -0.0064226400000000, -0.0006131800000000, -0.0048330800000000 ] - [ -0.0058234700000000, 0.0000000000000000, -0.0050195500000000 ] - [ -0.0061336800000000, 0.0000000000000000, -0.0046314100000000 ] - [ -0.0052419300000000, 0.0005637000000000, -0.0058811500000000 ] - [ -0.0064226400000000, 0.0006131800000000, -0.0048330800000000 ] - [ 0.0049560800000000, 0.0000000000000000, 0.0055307300000000 ] - [ 0.0073390000000000, 0.0000000000000000, 0.0080011000000000 ] - [ 0.0051196100000000, 0.0004919500000000, 0.0050969100000000 ] - [ 0.0067759600000000, 0.0010397100000000, 0.0063410900000000 ] - [ 0.0051196100000000, -0.0004919500000000, 0.0050969100000000 ] - [ 0.0067759600000000, -0.0010397100000000, 0.0063410900000000 ] - [ -0.0056081300000000, -0.0003008400000000, 0.0038625100000000 ] - [ -0.0060666300000000, -0.0003613900000000, 0.0026757500000000 ] - [ -0.0057324200000000, 0.0000000000000000, 0.0040746400000000 ] - [ -0.0061318200000000, 0.0000000000000000, 0.0038815400000000 ] - [ -0.0056081300000000, 0.0003008400000000, 0.0038625100000000 ] - [ -0.0060666300000000, 0.0003613900000000, 0.0026757500000000 ] - [ 0.0049237100000000, 0.0000000000000000, -0.0017403400000000 ] - [ 0.0060246600000000, 0.0000000000000000, -0.0042066600000000 ] - [ 0.0053132000000000, 0.0016279200000000, -0.0043031200000000 ] - [ 0.0060087600000000, 0.0000655800000000, -0.0043512100000000 ] - [ 0.0053132000000000, -0.0016279200000000, -0.0043031200000000 ] - [ 0.0060087600000000, -0.0000655800000000, -0.0043512100000000 ] - [ 0.0034533400000000, 0.0003064600000000, 0.0057585400000000 ] - [ 0.0045382900000000, -0.0001202500000000, 0.0044305000000000 ] - [ 0.0037615800000000, 0.0000000000000000, 0.0059089800000000 ] - [ 0.0038788000000000, 0.0000000000000000, 0.0058217600000000 ] - [ 0.0034533400000000, -0.0003064600000000, 0.0057585400000000 ] - [ 0.0045382900000000, 0.0001202500000000, 0.0044305000000000 ] - [ -0.0041916300000000, 0.0000000000000000, -0.0077801600000000 ] - [ -0.0037836800000000, 0.0000000000000000, -0.0070459000000000 ] - [ -0.0042926300000000, 0.0003168100000000, -0.0074731700000000 ] - [ -0.0038828100000000, -0.0000413100000000, -0.0069678300000000 ] - [ -0.0042926300000000, -0.0003168100000000, -0.0074731700000000 ] - [ -0.0038828100000000, 0.0000413100000000, -0.0069678300000000 ] - [ -0.0012698900000000, 0.0057486200000000, 0.0022413200000000 ] - [ 0.0037647100000000, -0.0002595900000000, -0.0056334200000000 ] - [ 0.0036860900000000, 0.0000000000000000, -0.0054215300000000 ] - [ 0.0038898900000000, 0.0000000000000000, -0.0060239300000000 ] - [ -0.0012698900000000, -0.0057486200000000, 0.0022413200000000 ] - [ 0.0037647100000000, 0.0002595900000000, -0.0056334200000000 ] - [ -0.0030426700000000, 0.0000000000000000, 0.0070483500000000 ] - [ -0.0025201700000000, 0.0000000000000000, 0.0151157700000000 ] - [ -0.0036545800000000, -0.0001434700000000, 0.0067539300000000 ] - [ -0.0049243600000000, -0.0009646000000000, 0.0073920600000000 ] - [ -0.0036545800000000, 0.0001434700000000, 0.0067539300000000 ] - [ -0.0049243600000000, 0.0009646000000000, 0.0073920600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001696100000000, 0.0013123400000000, 0.0001889000000000 ] - [ 0.0000590200000000, -0.0000204600000000, 0.0013954800000000 ] - [ 0.0000227800000000, 0.0000000000000000, 0.0010680200000000 ] - [ 0.0001521700000000, 0.0000000000000000, 0.0013705100000000 ] - [ 0.0001696100000000, -0.0013123400000000, 0.0001889000000000 ] - [ 0.0000590200000000, 0.0000204600000000, 0.0013954800000000 ] - [ -0.0001887600000000, 0.0000000000000000, -0.0021851300000000 ] - [ -0.0001018600000000, 0.0000000000000000, -0.0025623500000000 ] - [ -0.0001617900000000, 0.0000201200000000, -0.0019742400000000 ] - [ -0.0001252700000000, 0.0001539200000000, -0.0022611500000000 ] - [ -0.0001617900000000, -0.0000201200000000, -0.0019742400000000 ] - [ -0.0001252700000000, -0.0001539200000000, -0.0022611500000000 ] - [ 0.0008169800000000, 0.0000064100000000, -0.0005113500000000 ] - [ -0.0016627400000000, -0.0012157300000000, 0.0006833300000000 ] - [ 0.0000875800000000, 0.0000000000000000, -0.0008912500000000 ] - [ -0.0001348700000000, 0.0000000000000000, -0.0007310700000000 ] - [ 0.0008169800000000, -0.0000064100000000, -0.0005113500000000 ] - [ -0.0016627400000000, 0.0012157300000000, 0.0006833300000000 ] - [ 0.0035718500000000, 0.0000000000000000, -0.0009906600000000 ] - [ -0.0018263800000000, 0.0000000000000000, 0.0016363700000000 ] - [ 0.0005126100000000, -0.0013911700000000, 0.0003879500000000 ] - [ -0.0001710500000000, -0.0000433800000000, 0.0015803500000000 ] - [ 0.0005126100000000, 0.0013911700000000, 0.0003879500000000 ] - [ -0.0001710500000000, 0.0000433800000000, 0.0015803500000000 ] - [ -0.0085890200000000, 0.0034532600000000, 0.0130797800000000 ] - [ -0.0046975900000000, 0.0007093300000000, 0.0124998100000000 ] - [ -0.0052770100000000, 0.0000000000000000, 0.0123942400000000 ] - [ -0.0049204000000000, 0.0000000000000000, 0.0122306700000000 ] - [ -0.0085890200000000, -0.0034532600000000, 0.0130797800000000 ] - [ -0.0046975900000000, -0.0007093300000000, 0.0124998100000000 ] - [ 0.0061238400000000, 0.0000000000000000, -0.0130202900000000 ] - [ 0.0042504500000000, 0.0000000000000000, -0.0153222200000000 ] - [ 0.0054949200000000, -0.0000745200000000, -0.0122939200000000 ] - [ 0.0048710000000000, -0.0002857100000000, -0.0121278000000000 ] - [ 0.0054949200000000, 0.0000745200000000, -0.0122939200000000 ] - [ 0.0048710000000000, 0.0002857100000000, -0.0121278000000000 ] - [ -0.0053614900000000, 0.0000774000000000, -0.0119576500000000 ] - [ -0.0026902000000000, 0.0060567200000000, -0.0167335000000000 ] - [ -0.0052084900000000, 0.0000000000000000, -0.0121180800000000 ] - [ -0.0049215000000000, 0.0000000000000000, -0.0117817600000000 ] - [ -0.0053614900000000, -0.0000774000000000, -0.0119576500000000 ] - [ -0.0026902000000000, -0.0060567200000000, -0.0167335000000000 ] - [ 0.0051044100000000, 0.0000000000000000, 0.0114394600000000 ] - [ 0.0050341900000000, 0.0000000000000000, 0.0116406800000000 ] - [ 0.0051584100000000, -0.0004960500000000, 0.0112163600000000 ] - [ 0.0050983300000000, -0.0001021200000000, 0.0117284200000000 ] - [ 0.0051584100000000, 0.0004960500000000, 0.0112163600000000 ] - [ 0.0050983300000000, 0.0001021200000000, 0.0117284200000000 ] - [ -0.0051292900000000, 0.0000000000000000, 0.0555063800000000 ] - [ 0.0025894600000000, 0.0000000000000000, 0.0039615300000000 ] - [ 0.0019213900000000, -0.0003007500000000, 0.0045172300000000 ] - [ 0.0024122200000000, -0.0000965700000000, 0.0038143500000000 ] - [ 0.0019213900000000, 0.0003007500000000, 0.0045172300000000 ] - [ 0.0024122200000000, 0.0000965700000000, 0.0038143500000000 ] - [ -0.0025271100000000, -0.0001912300000000, -0.0032876800000000 ] - [ -0.0028960900000000, -0.0027659000000000, -0.0069373000000000 ] - [ -0.0023909200000000, 0.0000000000000000, -0.0033286600000000 ] - [ -0.0025936100000000, 0.0000000000000000, -0.0032286400000000 ] - [ -0.0025271100000000, 0.0001912300000000, -0.0032876800000000 ] - [ -0.0028960900000000, 0.0027659000000000, -0.0069373000000000 ] - [ 0.0004504100000000, 0.0000000000000000, -0.0042488300000000 ] - [ 0.0029213300000000, 0.0000000000000000, -0.0042425200000000 ] - [ 0.0021081000000000, 0.0001380400000000, -0.0037964200000000 ] - [ 0.0030094200000000, 0.0003295000000000, -0.0037991100000000 ] - [ 0.0021081000000000, -0.0001380400000000, -0.0037964200000000 ] - [ 0.0030094200000000, -0.0003295000000000, -0.0037991100000000 ] - [ -0.0025595700000000, 0.0000337100000000, 0.0027811000000000 ] - [ -0.0024468900000000, -0.0000422900000000, 0.0025708400000000 ] - [ -0.0024896800000000, 0.0000000000000000, 0.0027838300000000 ] - [ -0.0024234400000000, 0.0000000000000000, 0.0029969200000000 ] - [ -0.0025595700000000, -0.0000337100000000, 0.0027811000000000 ] - [ -0.0024468900000000, 0.0000422900000000, 0.0025708400000000 ] - [ -0.0065612400000000, 0.0005612700000000, -0.0030621300000000 ] - [ -0.0053859700000000, 0.0006096000000000, -0.0041132600000000 ] - [ -0.0059772100000000, 0.0000000000000000, -0.0039164200000000 ] - [ -0.0056738800000000, 0.0000000000000000, -0.0043127700000000 ] - [ -0.0065612400000000, -0.0005612700000000, -0.0030621300000000 ] - [ -0.0053859700000000, -0.0006096000000000, -0.0041132600000000 ] - [ 0.0068433000000000, 0.0000000000000000, 0.0034058000000000 ] - [ 0.0045992800000000, 0.0000000000000000, 0.0008619600000000 ] - [ 0.0066831200000000, -0.0004904800000000, 0.0038476200000000 ] - [ 0.0050306300000000, -0.0010430500000000, 0.0025889400000000 ] - [ 0.0066831200000000, 0.0004904800000000, 0.0038476200000000 ] - [ 0.0050306300000000, 0.0010430500000000, 0.0025889400000000 ] - [ -0.0061988700000000, 0.0002987200000000, 0.0050870000000000 ] - [ -0.0057393100000000, 0.0003603800000000, 0.0062727400000000 ] - [ -0.0060758400000000, 0.0000000000000000, 0.0048754200000000 ] - [ -0.0056749500000000, 0.0000000000000000, 0.0050697100000000 ] - [ -0.0061988700000000, -0.0002987200000000, 0.0050870000000000 ] - [ -0.0057393100000000, -0.0003603800000000, 0.0062727400000000 ] - [ 0.0066984600000000, 0.0000000000000000, -0.0078067600000000 ] - [ 0.0057802600000000, 0.0000000000000000, -0.0047425600000000 ] - [ 0.0065033100000000, -0.0016288000000000, -0.0046570600000000 ] - [ 0.0057966300000000, -0.0000661000000000, -0.0045983600000000 ] - [ 0.0065033100000000, 0.0016288000000000, -0.0046570600000000 ] - [ 0.0057966300000000, 0.0000661000000000, -0.0045983600000000 ] - [ 0.0044922000000000, -0.0003132100000000, 0.0070718400000000 ] - [ 0.0033993400000000, 0.0001230700000000, 0.0084001300000000 ] - [ 0.0041798900000000, 0.0000000000000000, 0.0069188400000000 ] - [ 0.0040629300000000, 0.0000000000000000, 0.0070065500000000 ] - [ 0.0044922000000000, 0.0003132100000000, 0.0070718400000000 ] - [ 0.0033993400000000, -0.0001230700000000, 0.0084001300000000 ] - [ -0.0037468700000000, 0.0000000000000000, -0.0050359200000000 ] - [ -0.0041593800000000, 0.0000000000000000, -0.0057828800000000 ] - [ -0.0036431300000000, -0.0003208400000000, -0.0053519100000000 ] - [ -0.0040613700000000, 0.0000410900000000, -0.0058590800000000 ] - [ -0.0036431300000000, 0.0003208400000000, -0.0053519100000000 ] - [ -0.0040613700000000, -0.0000410900000000, -0.0058590800000000 ] - [ 0.0090979700000000, -0.0055842500000000, -0.0150613300000000 ] - [ 0.0041814900000000, 0.0002559300000000, -0.0071921000000000 ] - [ 0.0042548500000000, 0.0000000000000000, -0.0074115200000000 ] - [ 0.0040523600000000, 0.0000000000000000, -0.0068054600000000 ] - [ 0.0090979700000000, 0.0055842500000000, -0.0150613300000000 ] - [ 0.0041814900000000, -0.0002559300000000, -0.0071921000000000 ] - [ -0.0049016600000000, 0.0000000000000000, 0.0057842400000000 ] - [ -0.0050194100000000, 0.0000000000000000, -0.0017989600000000 ] - [ -0.0042935800000000, 0.0001436800000000, 0.0060745100000000 ] - [ -0.0030166400000000, 0.0009666800000000, 0.0054454300000000 ] - [ -0.0042935800000000, -0.0001436800000000, 0.0060745100000000 ] - [ -0.0030166400000000, -0.0009666800000000, 0.0054454300000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007613600000000, 0.0000000000000000, 0.0015912300000000 ] - [ -0.0003328500000000, 0.0000000000000000, 0.0015788200000000 ] - [ 0.0004321700000000, -0.0000912900000000, 0.0015591700000000 ] - [ -0.0001912700000000, 0.0001586100000000, 0.0016368700000000 ] - [ 0.0004321700000000, 0.0000912900000000, 0.0015591700000000 ] - [ -0.0001912700000000, -0.0001586100000000, 0.0016368700000000 ] - [ -0.0005966600000000, -0.0003397000000000, -0.0002531300000000 ] - [ -0.0009514100000000, 0.0004496400000000, -0.0033256100000000 ] - [ -0.0005966600000000, 0.0003397000000000, -0.0002531300000000 ] - [ -0.0009514100000000, -0.0004496400000000, -0.0033256100000000 ] - [ 0.0001283700000000, 0.0000000000000000, -0.0007918600000000 ] - [ -0.0000591700000000, 0.0000000000000000, -0.0019235500000000 ] - [ 0.0006642600000000, 0.0000000000000000, -0.0023685600000000 ] - [ -0.0010643300000000, 0.0000000000000000, -0.0004033600000000 ] - [ 0.0004888500000000, 0.0001889500000000, -0.0015856400000000 ] - [ -0.0003172200000000, -0.0006392600000000, -0.0008598800000000 ] - [ 0.0004888500000000, -0.0001889500000000, -0.0015856400000000 ] - [ -0.0003172200000000, 0.0006392600000000, -0.0008598800000000 ] - [ 0.0040738000000000, -0.0009263700000000, -0.0007476400000000 ] - [ -0.0010920100000000, -0.0000601600000000, 0.0016000700000000 ] - [ 0.0040738000000000, 0.0009263700000000, -0.0007476400000000 ] - [ -0.0010920100000000, 0.0000601600000000, 0.0016000700000000 ] - [ 0.0002267000000000, 0.0000000000000000, 0.0016923100000000 ] - [ -0.0006900700000000, 0.0000000000000000, 0.0014342000000000 ] - [ -0.0045339100000000, 0.0000000000000000, 0.0122308100000000 ] - [ -0.0056145800000000, 0.0000000000000000, 0.0122246600000000 ] - [ -0.0047683700000000, -0.0000211200000000, 0.0119215400000000 ] - [ -0.0053868300000000, 0.0000204900000000, 0.0120081400000000 ] - [ -0.0047683700000000, 0.0000211200000000, 0.0119215400000000 ] - [ -0.0053868300000000, -0.0000204900000000, 0.0120081400000000 ] - [ 0.0148871800000000, 0.0027508500000000, -0.0141783500000000 ] - [ 0.0031169900000000, 0.0009686900000000, -0.0120082000000000 ] - [ 0.0148871800000000, -0.0027508500000000, -0.0141783500000000 ] - [ 0.0031169900000000, -0.0009686900000000, -0.0120082000000000 ] - [ 0.0060755300000000, 0.0000000000000000, -0.0122354700000000 ] - [ 0.0044551700000000, 0.0000000000000000, -0.0116896900000000 ] - [ -0.0051829200000000, 0.0000000000000000, -0.0119382500000000 ] - [ -0.0048103300000000, 0.0000000000000000, -0.0119228300000000 ] - [ -0.0051591800000000, -0.0000282100000000, -0.0120087500000000 ] - [ -0.0049455900000000, -0.0001027500000000, -0.0119176800000000 ] - [ -0.0051591800000000, 0.0000282100000000, -0.0120087500000000 ] - [ -0.0049455900000000, 0.0001027500000000, -0.0119176800000000 ] - [ 0.0185942700000000, -0.0102987100000000, 0.0176321700000000 ] - [ 0.0034838000000000, -0.0001762600000000, 0.0119776500000000 ] - [ 0.0185942700000000, 0.0102987100000000, 0.0176321700000000 ] - [ 0.0034838000000000, 0.0001762600000000, 0.0119776500000000 ] - [ 0.0058093500000000, 0.0000000000000000, 0.0122543200000000 ] - [ 0.0039091500000000, 0.0000000000000000, 0.0117596600000000 ] - [ 0.0032562800000000, 0.0004734600000000, 0.0040457000000000 ] - [ 0.0018106500000000, -0.0000294500000000, 0.0028658600000000 ] - [ 0.0032562800000000, -0.0004734600000000, 0.0040457000000000 ] - [ 0.0018106500000000, 0.0000294500000000, 0.0028658600000000 ] - [ 0.0033817300000000, 0.0000000000000000, 0.0034575400000000 ] - [ 0.0021465300000000, 0.0000000000000000, 0.0031533700000000 ] - [ -0.0041271700000000, 0.0000000000000000, -0.0043238900000000 ] - [ 0.0016112500000000, 0.0000000000000000, -0.0021070400000000 ] - [ -0.0035549800000000, 0.0006350800000000, -0.0041642500000000 ] - [ -0.0018327400000000, -0.0007038800000000, -0.0025095200000000 ] - [ -0.0035549800000000, -0.0006350800000000, -0.0041642500000000 ] - [ -0.0018327400000000, 0.0007038800000000, -0.0025095200000000 ] - [ 0.0030591600000000, -0.0002320500000000, -0.0032200300000000 ] - [ 0.0016364500000000, 0.0000359000000000, -0.0036799000000000 ] - [ 0.0030591600000000, 0.0002320500000000, -0.0032200300000000 ] - [ 0.0016364500000000, -0.0000359000000000, -0.0036799000000000 ] - [ 0.0027536900000000, 0.0000000000000000, -0.0031574800000000 ] - [ 0.0017997200000000, 0.0000000000000000, -0.0035557600000000 ] - [ 0.0033147100000000, 0.0000000000000000, 0.0043082800000000 ] - [ -0.0034738200000000, 0.0000000000000000, 0.0032598600000000 ] - [ -0.0004628600000000, 0.0001254700000000, 0.0039718200000000 ] - [ -0.0031453600000000, -0.0000709200000000, 0.0032775000000000 ] - [ -0.0004628600000000, -0.0001254700000000, 0.0039718200000000 ] - [ -0.0031453600000000, 0.0000709200000000, 0.0032775000000000 ] - [ -0.0842142900000000, 0.0000000000000000, -0.0134433800000000 ] - [ -0.0037548300000000, 0.0000000000000000, -0.0043581500000000 ] - [ -0.0123681200000000, 0.0004888700000000, -0.0061582900000000 ] - [ -0.0043799400000000, 0.0003456200000000, -0.0043063500000000 ] - [ -0.0123681200000000, -0.0004888700000000, -0.0061582900000000 ] - [ -0.0043799400000000, -0.0003456200000000, -0.0043063500000000 ] - [ 0.0058030400000000, 0.0001519700000000, 0.0047401400000000 ] - [ 0.0058582400000000, -0.0002424400000000, 0.0040960800000000 ] - [ 0.0058030400000000, -0.0001519700000000, 0.0047401400000000 ] - [ 0.0058582400000000, 0.0002424400000000, 0.0040960800000000 ] - [ 0.0058427700000000, 0.0000000000000000, 0.0045702400000000 ] - [ 0.0057855900000000, 0.0000000000000000, 0.0043369400000000 ] - [ 0.0053801300000000, 0.0000000000000000, -0.0018051200000000 ] - [ 0.0055659000000000, 0.0000000000000000, 0.0099696200000000 ] - [ -0.0035061500000000, -0.0031692500000000, 0.0025289200000000 ] - [ -0.0034994700000000, 0.0022135100000000, 0.0047273300000000 ] - [ -0.0035061500000000, 0.0031692500000000, 0.0025289200000000 ] - [ -0.0034994700000000, -0.0022135100000000, 0.0047273300000000 ] - [ 0.0054614100000000, -0.0000354800000000, -0.0046395500000000 ] - [ 0.0063715200000000, -0.0000495500000000, -0.0044722200000000 ] - [ 0.0054614100000000, 0.0000354800000000, -0.0046395500000000 ] - [ 0.0063715200000000, 0.0000495500000000, -0.0044722200000000 ] - [ 0.0055254600000000, 0.0000000000000000, -0.0043585200000000 ] - [ 0.0061480700000000, 0.0000000000000000, -0.0045047700000000 ] - [ 0.0047677000000000, 0.0000000000000000, 0.0050856500000000 ] - [ 0.0048418000000000, 0.0000000000000000, 0.0078238200000000 ] - [ 0.0036984100000000, -0.0002354300000000, 0.0059585600000000 ] - [ 0.0045022500000000, 0.0005619600000000, 0.0070577800000000 ] - [ 0.0036984100000000, 0.0002354300000000, 0.0059585600000000 ] - [ 0.0045022500000000, -0.0005619600000000, 0.0070577800000000 ] - [ -0.0081261900000000, 0.0018253300000000, -0.0035066900000000 ] - [ -0.0028389400000000, -0.0001004900000000, -0.0066723500000000 ] - [ -0.0081261900000000, -0.0018253300000000, -0.0035066900000000 ] - [ -0.0028389400000000, 0.0001004900000000, -0.0066723500000000 ] - [ -0.0050714200000000, 0.0000000000000000, -0.0061948000000000 ] - [ -0.0032631700000000, 0.0000000000000000, -0.0065872600000000 ] - [ -0.0002225300000000, 0.0000000000000000, -0.0103528600000000 ] - [ 0.0054007000000000, 0.0000000000000000, -0.0058989200000000 ] - [ 0.0027901900000000, -0.0004098000000000, -0.0064407400000000 ] - [ 0.0048491500000000, 0.0000634600000000, -0.0060667100000000 ] - [ 0.0027901900000000, 0.0004098000000000, -0.0064407400000000 ] - [ 0.0048491500000000, -0.0000634600000000, -0.0060667100000000 ] - [ -0.0021352900000000, 0.0024731900000000, 0.0120048100000000 ] - [ -0.0008495400000000, -0.0037765300000000, 0.0041722000000000 ] - [ -0.0021352900000000, -0.0024731900000000, 0.0120048100000000 ] - [ -0.0008495400000000, 0.0037765300000000, 0.0041722000000000 ] - [ -0.0044512900000000, 0.0000000000000000, 0.0070897800000000 ] - [ -0.0035604100000000, 0.0000000000000000, 0.0059787200000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006055300000000, 0.0000000000000000, 0.0013939600000000 ] - [ 0.0004878500000000, 0.0000000000000000, 0.0014087900000000 ] - [ -0.0002751200000000, 0.0000904800000000, 0.0014273100000000 ] - [ 0.0003486400000000, -0.0001615100000000, 0.0013506900000000 ] - [ -0.0002751200000000, -0.0000904800000000, 0.0014273100000000 ] - [ 0.0003486400000000, 0.0001615100000000, 0.0013506900000000 ] - [ 0.0004480300000000, 0.0003435200000000, -0.0027529300000000 ] - [ 0.0007924300000000, -0.0004419200000000, 0.0003284800000000 ] - [ 0.0004480300000000, -0.0003435200000000, -0.0027529300000000 ] - [ 0.0007924300000000, 0.0004419200000000, 0.0003284800000000 ] - [ -0.0002828600000000, 0.0000000000000000, -0.0021929300000000 ] - [ -0.0000990400000000, 0.0000000000000000, -0.0010638700000000 ] - [ -0.0005044200000000, 0.0000000000000000, -0.0006123100000000 ] - [ 0.0012203200000000, 0.0000000000000000, -0.0025884100000000 ] - [ -0.0003388800000000, -0.0001800200000000, -0.0014100100000000 ] - [ 0.0004756200000000, 0.0006339600000000, -0.0021292200000000 ] - [ -0.0003388800000000, 0.0001800200000000, -0.0014100100000000 ] - [ 0.0004756200000000, -0.0006339600000000, -0.0021292200000000 ] - [ -0.0042355000000000, 0.0009058600000000, 0.0037015200000000 ] - [ 0.0009331800000000, 0.0000629600000000, 0.0013917100000000 ] - [ -0.0042355000000000, -0.0009058600000000, 0.0037015200000000 ] - [ 0.0009331800000000, -0.0000629600000000, 0.0013917100000000 ] - [ -0.0003869600000000, 0.0000000000000000, 0.0013042200000000 ] - [ 0.0005334400000000, 0.0000000000000000, 0.0015554800000000 ] - [ -0.0056840200000000, 0.0000000000000000, 0.0117935100000000 ] - [ -0.0046046100000000, 0.0000000000000000, 0.0118026000000000 ] - [ -0.0054486900000000, 0.0000206900000000, 0.0121004900000000 ] - [ -0.0048310300000000, -0.0000207800000000, 0.0120172300000000 ] - [ -0.0054486900000000, -0.0000206900000000, 0.0121004900000000 ] - [ -0.0048310300000000, 0.0000207800000000, 0.0120172300000000 ] - [ -0.0050514400000000, -0.0031045900000000, -0.0097638400000000 ] - [ 0.0070870800000000, -0.0009575600000000, -0.0120190000000000 ] - [ -0.0050514400000000, 0.0031045900000000, -0.0097638400000000 ] - [ 0.0070870800000000, 0.0009575600000000, -0.0120190000000000 ] - [ 0.0041418900000000, 0.0000000000000000, -0.0117875200000000 ] - [ 0.0057685400000000, 0.0000000000000000, -0.0123409300000000 ] - [ -0.0050389300000000, 0.0000000000000000, -0.0120834900000000 ] - [ -0.0054096600000000, 0.0000000000000000, -0.0121053800000000 ] - [ -0.0050608200000000, 0.0000271400000000, -0.0120190500000000 ] - [ -0.0052742800000000, 0.0001014900000000, -0.0121087600000000 ] - [ -0.0050608200000000, -0.0000271400000000, -0.0120190500000000 ] - [ -0.0052742800000000, -0.0001014900000000, -0.0121087600000000 ] - [ -0.0081650500000000, 0.0099140400000000, 0.0065952800000000 ] - [ 0.0067384200000000, 0.0001799700000000, 0.0120468300000000 ] - [ -0.0081650500000000, -0.0099140400000000, 0.0065952800000000 ] - [ 0.0067384200000000, -0.0001799700000000, 0.0120468300000000 ] - [ 0.0044069000000000, 0.0000000000000000, 0.0117680400000000 ] - [ 0.0063075100000000, 0.0000000000000000, 0.0122649300000000 ] - [ 0.0016099300000000, -0.0004695100000000, 0.0027265300000000 ] - [ 0.0030394900000000, 0.0000309100000000, 0.0039026500000000 ] - [ 0.0016099300000000, 0.0004695100000000, 0.0027265300000000 ] - [ 0.0030394900000000, -0.0000309100000000, 0.0039026500000000 ] - [ 0.0014844400000000, 0.0000000000000000, 0.0033043100000000 ] - [ 0.0027008800000000, 0.0000000000000000, 0.0036137500000000 ] - [ -0.0007135500000000, 0.0000000000000000, -0.0024371300000000 ] - [ -0.0060251100000000, 0.0000000000000000, -0.0048456900000000 ] - [ -0.0012986500000000, -0.0006367400000000, -0.0026008600000000 ] - [ -0.0030119100000000, 0.0007010600000000, -0.0042551200000000 ] - [ -0.0012986500000000, 0.0006367400000000, -0.0026008600000000 ] - [ -0.0030119100000000, -0.0007010600000000, -0.0042551200000000 ] - [ 0.0017949500000000, 0.0002287200000000, -0.0035480000000000 ] - [ 0.0032149700000000, -0.0000359500000000, -0.0030897000000000 ] - [ 0.0017949500000000, -0.0002287200000000, -0.0035480000000000 ] - [ 0.0032149700000000, 0.0000359500000000, -0.0030897000000000 ] - [ 0.0020983800000000, 0.0000000000000000, -0.0036144000000000 ] - [ 0.0030533200000000, 0.0000000000000000, -0.0032128900000000 ] - [ -0.0082143200000000, 0.0000000000000000, 0.0025302300000000 ] - [ -0.0013803600000000, 0.0000000000000000, 0.0035048500000000 ] - [ -0.0043920700000000, -0.0001342700000000, 0.0027820600000000 ] - [ -0.0017052800000000, 0.0000689400000000, 0.0034899800000000 ] - [ -0.0043920700000000, 0.0001342700000000, 0.0027820600000000 ] - [ -0.0017052800000000, -0.0000689400000000, 0.0034899800000000 ] - [ 0.0724358300000000, 0.0000000000000000, 0.0040302700000000 ] - [ -0.0080535600000000, 0.0000000000000000, -0.0045881800000000 ] - [ 0.0005852000000000, -0.0005135400000000, -0.0028049000000000 ] - [ -0.0074234500000000, -0.0003374300000000, -0.0046412300000000 ] - [ 0.0005852000000000, 0.0005135400000000, -0.0028049000000000 ] - [ -0.0074234500000000, 0.0003374300000000, -0.0046412300000000 ] - [ 0.0060031600000000, -0.0001547300000000, 0.0042126700000000 ] - [ 0.0059471700000000, 0.0002424800000000, 0.0048541800000000 ] - [ 0.0060031600000000, 0.0001547300000000, 0.0042126700000000 ] - [ 0.0059471700000000, -0.0002424800000000, 0.0048541800000000 ] - [ 0.0059627200000000, 0.0000000000000000, 0.0043851500000000 ] - [ 0.0060152400000000, 0.0000000000000000, 0.0046132000000000 ] - [ -0.0173786700000000, 0.0000000000000000, 0.0108686900000000 ] - [ -0.0171924000000000, 0.0000000000000000, -0.0009191700000000 ] - [ -0.0083198500000000, 0.0031881200000000, 0.0064164600000000 ] - [ -0.0083130200000000, -0.0022060200000000, 0.0042287500000000 ] - [ -0.0083198500000000, -0.0031881200000000, 0.0064164600000000 ] - [ -0.0083130200000000, 0.0022060200000000, 0.0042287500000000 ] - [ 0.0063410600000000, 0.0000339200000000, -0.0043055200000000 ] - [ 0.0054353600000000, 0.0000496800000000, -0.0044719600000000 ] - [ 0.0063410600000000, -0.0000339200000000, -0.0043055200000000 ] - [ 0.0054353600000000, -0.0000496800000000, -0.0044719600000000 ] - [ 0.0062786600000000, 0.0000000000000000, -0.0045831900000000 ] - [ 0.0056560700000000, 0.0000000000000000, -0.0044392300000000 ] - [ 0.0031869700000000, 0.0000000000000000, 0.0077362200000000 ] - [ 0.0031039600000000, 0.0000000000000000, 0.0050100900000000 ] - [ 0.0042439900000000, 0.0002374500000000, 0.0068747000000000 ] - [ 0.0034391500000000, -0.0005605200000000, 0.0057693900000000 ] - [ 0.0042439900000000, -0.0002374500000000, 0.0068747000000000 ] - [ 0.0034391500000000, 0.0005605200000000, 0.0057693900000000 ] - [ 0.0001795800000000, -0.0018160900000000, -0.0093166100000000 ] - [ -0.0051044400000000, 0.0000983600000000, -0.0061537300000000 ] - [ 0.0001795800000000, 0.0018160900000000, -0.0093166100000000 ] - [ -0.0051044400000000, -0.0000983600000000, -0.0061537300000000 ] - [ -0.0028605800000000, 0.0000000000000000, -0.0066321900000000 ] - [ -0.0046786000000000, 0.0000000000000000, -0.0062415900000000 ] - [ 0.0080855800000000, 0.0000000000000000, -0.0024481800000000 ] - [ 0.0025407300000000, 0.0000000000000000, -0.0069373600000000 ] - [ 0.0051251900000000, 0.0003911100000000, -0.0063712600000000 ] - [ 0.0030946900000000, -0.0000607400000000, -0.0067633400000000 ] - [ 0.0051251900000000, -0.0003911100000000, -0.0063712600000000 ] - [ 0.0030946900000000, 0.0000607400000000, -0.0067633400000000 ] - [ -0.0058052500000000, -0.0025064800000000, 0.0007727500000000 ] - [ -0.0070669000000000, 0.0037546500000000, 0.0086372400000000 ] - [ -0.0058052500000000, 0.0025064800000000, 0.0007727500000000 ] - [ -0.0070669000000000, -0.0037546500000000, 0.0086372400000000 ] - [ -0.0034830100000000, 0.0000000000000000, 0.0057297000000000 ] - [ -0.0043843500000000, 0.0000000000000000, 0.0068522900000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000804000000000, 0.0010443800000000, 0.0014951000000000 ] - [ 0.0000777600000000, 0.0003585100000000, 0.0014953200000000 ] - [ -0.0000593100000000, -0.0005277400000000, 0.0012058400000000 ] - [ 0.0001784600000000, -0.0002226700000000, 0.0015691300000000 ] - [ 0.0002195200000000, -0.0005292200000000, 0.0017842300000000 ] - [ -0.0000190600000000, -0.0002226400000000, 0.0014223200000000 ] - [ -0.0002770400000000, 0.0005967800000000, -0.0008400600000000 ] - [ 0.0017093900000000, 0.0005160400000000, 0.0008383700000000 ] - [ 0.0001177300000000, 0.0005995200000000, -0.0021582900000000 ] - [ -0.0018800300000000, 0.0005094600000000, -0.0038463300000000 ] - [ -0.0000780800000000, -0.0011578500000000, -0.0014931700000000 ] - [ -0.0000809700000000, -0.0008915000000000, -0.0014974100000000 ] - [ 0.0000827800000000, 0.0029761900000000, -0.0014883800000000 ] - [ 0.0000832900000000, 0.0002722400000000, -0.0015010100000000 ] - [ 0.0004657500000000, -0.0015034500000000, -0.0008120600000000 ] - [ 0.0000880400000000, -0.0000457400000000, -0.0016402100000000 ] - [ -0.0003095500000000, -0.0015075300000000, -0.0021824500000000 ] - [ 0.0000723500000000, -0.0000492200000000, -0.0013539700000000 ] - [ 0.0002452000000000, 0.0093337400000000, 0.0047575000000000 ] - [ 0.0000302200000000, 0.0001405000000000, 0.0013020600000000 ] - [ -0.0004054300000000, 0.0096878300000000, -0.0021257100000000 ] - [ -0.0001877700000000, 0.0001397700000000, 0.0016915800000000 ] - [ -0.0000791000000000, -0.0030008500000000, 0.0014986100000000 ] - [ -0.0000803000000000, -0.0003430000000000, 0.0014961400000000 ] - [ -0.0051065800000000, 0.0002630900000000, 0.0120127900000000 ] - [ -0.0051043500000000, 0.0002746900000000, 0.0120128000000000 ] - [ -0.0051119400000000, -0.0000964300000000, 0.0124996200000000 ] - [ -0.0051347700000000, -0.0001563000000000, 0.0120960400000000 ] - [ -0.0051008300000000, -0.0000970000000000, 0.0115286700000000 ] - [ -0.0050766900000000, -0.0001562000000000, 0.0119307600000000 ] - [ 0.0079075500000000, 0.0078308500000000, -0.0129939300000000 ] - [ 0.0059078000000000, 0.0007560200000000, -0.0120409100000000 ] - [ 0.0019606000000000, 0.0081732600000000, -0.0109812200000000 ] - [ 0.0042979400000000, 0.0007553900000000, -0.0119791500000000 ] - [ 0.0051091200000000, -0.0030870200000000, -0.0120139900000000 ] - [ 0.0051053500000000, -0.0016658300000000, -0.0120148200000000 ] - [ -0.0051069400000000, 0.0002474300000000, -0.0120102000000000 ] - [ -0.0051065800000000, 0.0003024400000000, -0.0120143800000000 ] - [ -0.0050580300000000, -0.0001437900000000, -0.0120918500000000 ] - [ -0.0051615000000000, -0.0001446200000000, -0.0122034000000000 ] - [ -0.0051544800000000, -0.0001428800000000, -0.0119359200000000 ] - [ -0.0050527000000000, -0.0001444100000000, -0.0118257600000000 ] - [ -0.0038914400000000, 0.0149061700000000, 0.0061437400000000 ] - [ 0.0043584100000000, 0.0004002600000000, 0.0122096600000000 ] - [ 0.0145374400000000, 0.0154320300000000, 0.0181764400000000 ] - [ 0.0058539300000000, 0.0003987800000000, 0.0118159200000000 ] - [ 0.0051036200000000, -0.0040110000000000, 0.0120113300000000 ] - [ 0.0051055700000000, -0.0009921100000000, 0.0120132800000000 ] - [ 0.0030177000000000, 0.0004920000000000, 0.0028254700000000 ] - [ 0.0020653300000000, 0.0001855100000000, 0.0027779000000000 ] - [ 0.0018172300000000, 0.0004922600000000, 0.0039507600000000 ] - [ 0.0027807800000000, 0.0001839000000000, 0.0040008000000000 ] - [ 0.0024239700000000, -0.0013330600000000, 0.0033875000000000 ] - [ 0.0024206100000000, -0.0004264600000000, 0.0033872700000000 ] - [ -0.0024156700000000, 0.0021122500000000, -0.0033825900000000 ] - [ -0.0023895600000000, 0.0035146100000000, -0.0034047500000000 ] - [ -0.0016427200000000, -0.0010386200000000, -0.0028986100000000 ] - [ -0.0042142800000000, -0.0010857400000000, -0.0023404300000000 ] - [ -0.0032024700000000, -0.0010391900000000, -0.0038810700000000 ] - [ -0.0006405700000000, -0.0010861400000000, -0.0044232300000000 ] - [ 0.0019689000000000, 0.0002218400000000, -0.0030262200000000 ] - [ 0.0026135700000000, 0.0001687100000000, -0.0030883100000000 ] - [ 0.0028786400000000, 0.0002266200000000, -0.0037480200000000 ] - [ 0.0022259200000000, 0.0001689800000000, -0.0036876800000000 ] - [ 0.0024218600000000, -0.0003928100000000, -0.0033880300000000 ] - [ 0.0024193000000000, -0.0003057600000000, -0.0033879300000000 ] - [ -0.0024319300000000, 0.0045858600000000, 0.0034144500000000 ] - [ -0.0024230700000000, 0.0004073800000000, 0.0033862800000000 ] - [ -0.0022249200000000, -0.0010764900000000, 0.0017546000000000 ] - [ -0.0027109100000000, -0.0002157000000000, 0.0033217500000000 ] - [ -0.0026152500000000, -0.0010751400000000, 0.0050115700000000 ] - [ -0.0021322500000000, -0.0002150800000000, 0.0034534400000000 ] - [ -0.0059814100000000, -0.0895149400000000, -0.0044830800000000 ] - [ -0.0058974300000000, -0.0011274900000000, -0.0044748300000000 ] - [ -0.0063994200000000, 0.0161221000000000, -0.0048866800000000 ] - [ -0.0062365200000000, 0.0005798200000000, -0.0045608100000000 ] - [ -0.0053972800000000, 0.0158805100000000, -0.0040672200000000 ] - [ -0.0055536600000000, 0.0005774500000000, -0.0043897200000000 ] - [ 0.0060506700000000, -0.0004672000000000, 0.0046982400000000 ] - [ 0.0056550600000000, -0.0001046800000000, 0.0045141800000000 ] - [ 0.0057442600000000, -0.0004649800000000, 0.0042481200000000 ] - [ 0.0061401800000000, -0.0001073100000000, 0.0044395800000000 ] - [ 0.0058965700000000, 0.0009735500000000, 0.0044762400000000 ] - [ 0.0058968300000000, 0.0002095100000000, 0.0044766200000000 ] - [ -0.0058726100000000, -0.0085811800000000, 0.0044777400000000 ] - [ -0.0058970600000000, -0.0085812400000000, 0.0044570900000000 ] - [ -0.0081121300000000, 0.0040763600000000, 0.0064793700000000 ] - [ -0.0027093800000000, 0.0040789600000000, 0.0046045900000000 ] - [ -0.0036927800000000, 0.0040664500000000, 0.0024667200000000 ] - [ -0.0090667200000000, 0.0040638400000000, 0.0043550800000000 ] - [ 0.0058604900000000, -0.0003619100000000, -0.0043773900000000 ] - [ 0.0058464900000000, -0.0000983200000000, -0.0043861900000000 ] - [ 0.0059299800000000, -0.0003622900000000, -0.0045724400000000 ] - [ 0.0059459100000000, -0.0001003100000000, -0.0045646100000000 ] - [ 0.0058962500000000, 0.0007510500000000, -0.0044741500000000 ] - [ 0.0058953500000000, 0.0002449300000000, -0.0044745800000000 ] - [ 0.0039785300000000, -0.0002435700000000, 0.0064009000000000 ] - [ 0.0039689500000000, -0.0019616400000000, 0.0064128100000000 ] - [ 0.0034247400000000, 0.0003564300000000, 0.0071211700000000 ] - [ 0.0044696100000000, 0.0009508400000000, 0.0070558900000000 ] - [ 0.0045104600000000, 0.0003571600000000, 0.0057010900000000 ] - [ 0.0034711000000000, 0.0009486300000000, 0.0057686800000000 ] - [ -0.0020321300000000, -0.0011348700000000, -0.0116308400000000 ] - [ -0.0038618100000000, -0.0001748700000000, -0.0066790800000000 ] - [ -0.0059320700000000, -0.0011576400000000, -0.0011584500000000 ] - [ -0.0040724100000000, -0.0001749700000000, -0.0061409600000000 ] - [ -0.0039674300000000, 0.0018378900000000, -0.0064085300000000 ] - [ -0.0039678700000000, 0.0004136700000000, -0.0064105900000000 ] - [ 0.0039780200000000, -0.0086119100000000, -0.0063876300000000 ] - [ 0.0039653100000000, -0.0003524000000000, -0.0064126200000000 ] - [ 0.0057797200000000, 0.0038535100000000, -0.0090967900000000 ] - [ 0.0036206000000000, 0.0002213000000000, -0.0067591900000000 ] - [ 0.0021487100000000, 0.0038417900000000, -0.0037400900000000 ] - [ 0.0043161600000000, 0.0002191000000000, -0.0060610200000000 ] - [ 0.0002752100000000, -0.0007421000000000, 0.0105955300000000 ] - [ -0.0051008900000000, -0.0006860300000000, 0.0068140500000000 ] - [ -0.0082155400000000, -0.0007415400000000, 0.0022265700000000 ] - [ -0.0028474700000000, -0.0007214500000000, 0.0060127700000000 ] - [ -0.0039699800000000, 0.0018673100000000, 0.0064090000000000 ] - [ -0.0039661600000000, 0.0015365900000000, 0.0064078800000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0007632100000000, 0.0000000000000000, -0.0001104000000000 ] - [ 0.0004755900000000, 0.0000000000000000, 0.0010823500000000 ] - [ -0.0002311700000000, -0.0006902400000000, 0.0004836100000000 ] - [ 0.0000966200000000, -0.0001748700000000, 0.0009902300000000 ] - [ -0.0002311700000000, 0.0006902400000000, 0.0004836100000000 ] - [ 0.0000966200000000, 0.0001748700000000, 0.0009902300000000 ] - [ 0.0010445900000000, 0.0010950000000000, -0.0011487600000000 ] - [ -0.0010512400000000, 0.0002902200000000, -0.0021897800000000 ] - [ 0.0010445900000000, -0.0010950000000000, -0.0011487600000000 ] - [ -0.0010512400000000, -0.0002902200000000, -0.0021897800000000 ] - [ 0.0001969300000000, 0.0000000000000000, -0.0011770800000000 ] - [ -0.0001953900000000, 0.0000000000000000, -0.0016190300000000 ] - [ -0.0006033600000000, 0.0000000000000000, -0.0029976200000000 ] - [ 0.0005598200000000, 0.0000000000000000, -0.0022784400000000 ] - [ -0.0004746100000000, 0.0010072400000000, -0.0026516300000000 ] - [ 0.0004471700000000, 0.0004165200000000, -0.0019980500000000 ] - [ -0.0004746100000000, -0.0010072400000000, -0.0026516300000000 ] - [ 0.0004471700000000, -0.0004165200000000, -0.0019980500000000 ] - [ -0.0012004600000000, 0.0040249600000000, 0.0134807300000000 ] - [ 0.0000197600000000, -0.0000500500000000, 0.0019673000000000 ] - [ -0.0012004600000000, -0.0040249600000000, 0.0134807300000000 ] - [ 0.0000197600000000, 0.0000500500000000, 0.0019673000000000 ] - [ -0.0002901700000000, 0.0000000000000000, 0.0025540600000000 ] - [ -0.0001663000000000, 0.0000000000000000, 0.0019075200000000 ] - [ -0.0049059200000000, 0.0000000000000000, 0.0107270000000000 ] - [ -0.0048570100000000, 0.0000000000000000, 0.0116350000000000 ] - [ -0.0050473200000000, -0.0000996900000000, 0.0112405700000000 ] - [ -0.0049539300000000, -0.0000336700000000, 0.0117319200000000 ] - [ -0.0050473200000000, 0.0000996900000000, 0.0112405700000000 ] - [ -0.0049539300000000, 0.0000336700000000, 0.0117319200000000 ] - [ 0.0019492900000000, -0.0015984500000000, -0.0079416400000000 ] - [ 0.0045658900000000, -0.0002874400000000, -0.0110858700000000 ] - [ 0.0019492900000000, 0.0015984500000000, -0.0079416400000000 ] - [ 0.0045658900000000, 0.0002874400000000, -0.0110858700000000 ] - [ 0.0051861400000000, 0.0000000000000000, -0.0116294200000000 ] - [ 0.0048637500000000, 0.0000000000000000, -0.0112946000000000 ] - [ -0.0050273300000000, 0.0000000000000000, -0.0133712500000000 ] - [ -0.0054499800000000, 0.0000000000000000, -0.0128794100000000 ] - [ -0.0051999000000000, -0.0000712300000000, -0.0125596600000000 ] - [ -0.0052562900000000, 0.0000837800000000, -0.0125604000000000 ] - [ -0.0051999000000000, 0.0000712300000000, -0.0125596600000000 ] - [ -0.0052562900000000, -0.0000837800000000, -0.0125604000000000 ] - [ 0.0110865000000000, -0.0074362100000000, 0.0196372600000000 ] - [ 0.0052263200000000, 0.0000674400000000, 0.0123492000000000 ] - [ 0.0110865000000000, 0.0074362100000000, 0.0196372600000000 ] - [ 0.0052263200000000, -0.0000674400000000, 0.0123492000000000 ] - [ 0.0055712100000000, 0.0000000000000000, 0.0125583700000000 ] - [ 0.0049112900000000, 0.0000000000000000, 0.0121592100000000 ] - [ 0.0037558100000000, -0.0004952400000000, 0.0019833000000000 ] - [ 0.0020300900000000, -0.0000445700000000, 0.0030262800000000 ] - [ 0.0037558100000000, 0.0004952400000000, 0.0019833000000000 ] - [ 0.0020300900000000, 0.0000445700000000, 0.0030262800000000 ] - [ 0.0034860300000000, 0.0000000000000000, 0.0028337900000000 ] - [ 0.0019157200000000, 0.0000000000000000, 0.0032271100000000 ] - [ -0.0029477200000000, 0.0000000000000000, -0.0023281200000000 ] - [ -0.0003858300000000, 0.0000000000000000, 0.0001317500000000 ] - [ -0.0025397800000000, 0.0001938900000000, -0.0027670900000000 ] - [ -0.0015864600000000, 0.0003234600000000, -0.0015081400000000 ] - [ -0.0025397800000000, -0.0001938900000000, -0.0027670900000000 ] - [ -0.0015864600000000, -0.0003234600000000, -0.0015081400000000 ] - [ 0.0026321400000000, 0.0006648100000000, -0.0051904600000000 ] - [ 0.0020998800000000, 0.0000764200000000, -0.0039993700000000 ] - [ 0.0026321400000000, -0.0006648100000000, -0.0051904600000000 ] - [ 0.0020998800000000, -0.0000764200000000, -0.0039993700000000 ] - [ 0.0024323400000000, 0.0000000000000000, -0.0039803600000000 ] - [ 0.0022376700000000, 0.0000000000000000, -0.0037870200000000 ] - [ -0.0034092600000000, 0.0000000000000000, 0.0066716700000000 ] - [ -0.0026402000000000, 0.0000000000000000, 0.0036573300000000 ] - [ -0.0018651700000000, -0.0008648200000000, 0.0035687400000000 ] - [ -0.0026902800000000, -0.0000874100000000, 0.0035122900000000 ] - [ -0.0018651700000000, 0.0008648200000000, 0.0035687400000000 ] - [ -0.0026902800000000, 0.0000874100000000, 0.0035122900000000 ] - [ -0.0147490400000000, 0.0000000000000000, -0.0730079100000000 ] - [ -0.0057798700000000, 0.0000000000000000, -0.0051886900000000 ] - [ -0.0075754000000000, 0.0003940200000000, -0.0104688700000000 ] - [ -0.0057273500000000, 0.0000860700000000, -0.0049085700000000 ] - [ -0.0075754000000000, -0.0003940200000000, -0.0104688700000000 ] - [ -0.0057273500000000, -0.0000860700000000, -0.0049085700000000 ] - [ 0.0061591300000000, 0.0002219300000000, 0.0063553200000000 ] - [ 0.0055201900000000, 0.0000372800000000, 0.0054431700000000 ] - [ 0.0061591300000000, -0.0002219300000000, 0.0063553200000000 ] - [ 0.0055201900000000, -0.0000372800000000, 0.0054431700000000 ] - [ 0.0059884500000000, 0.0000000000000000, 0.0057581800000000 ] - [ 0.0057580100000000, 0.0000000000000000, 0.0051403100000000 ] - [ -0.0113447900000000, 0.0000000000000000, 0.0021467300000000 ] - [ 0.0004447600000000, 0.0000000000000000, 0.0021765400000000 ] - [ -0.0061410400000000, 0.0001180500000000, 0.0040105900000000 ] - [ -0.0039560700000000, 0.0020061000000000, 0.0040280500000000 ] - [ -0.0061410400000000, -0.0001180500000000, 0.0040105900000000 ] - [ -0.0039560700000000, -0.0020061000000000, 0.0040280500000000 ] - [ 0.0060628300000000, -0.0001000700000000, -0.0027976900000000 ] - [ 0.0058948100000000, -0.0000890300000000, -0.0038040500000000 ] - [ 0.0060628300000000, 0.0001000700000000, -0.0027976900000000 ] - [ 0.0058948100000000, 0.0000890300000000, -0.0038040500000000 ] - [ 0.0057835500000000, 0.0000000000000000, -0.0034021900000000 ] - [ 0.0059269900000000, 0.0000000000000000, -0.0038339000000000 ] - [ 0.0005604500000000, 0.0000000000000000, 0.0105560800000000 ] - [ 0.0050882500000000, 0.0000000000000000, 0.0075671100000000 ] - [ 0.0036645100000000, 0.0006235300000000, 0.0070260000000000 ] - [ 0.0045118500000000, 0.0004333500000000, 0.0071229100000000 ] - [ 0.0036645100000000, -0.0006235300000000, 0.0070260000000000 ] - [ 0.0045118500000000, -0.0004333500000000, 0.0071229100000000 ] - [ -0.0009250900000000, -0.0045630300000000, -0.0016129100000000 ] - [ -0.0042579300000000, -0.0000280900000000, -0.0063921000000000 ] - [ -0.0009250900000000, 0.0045630300000000, -0.0016129100000000 ] - [ -0.0042579300000000, 0.0000280900000000, -0.0063921000000000 ] - [ -0.0037400200000000, 0.0000000000000000, -0.0060535200000000 ] - [ -0.0039516200000000, 0.0000000000000000, -0.0063967600000000 ] - [ -0.0009452900000000, 0.0000000000000000, 0.0069505900000000 ] - [ 0.0039955600000000, 0.0000000000000000, -0.0064818000000000 ] - [ 0.0020896700000000, -0.0030182400000000, -0.0039154000000000 ] - [ 0.0040517400000000, -0.0000025700000000, -0.0066268700000000 ] - [ 0.0020896700000000, 0.0030182400000000, -0.0039154000000000 ] - [ 0.0040517400000000, 0.0000025700000000, -0.0066268700000000 ] - [ 0.0009809600000000, 0.0019475400000000, 0.0063500200000000 ] - [ -0.0060489300000000, 0.0023471000000000, 0.0072148700000000 ] - [ 0.0009809600000000, -0.0019475400000000, 0.0063500200000000 ] - [ -0.0060489300000000, -0.0023471000000000, 0.0072148700000000 ] - [ -0.0032920900000000, 0.0000000000000000, 0.0055259100000000 ] - [ -0.0042607700000000, 0.0000000000000000, 0.0060607700000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0009121700000000, 0.0000000000000000, 0.0030933900000000 ] - [ -0.0003140100000000, 0.0000000000000000, 0.0019091200000000 ] - [ 0.0003892200000000, 0.0006841400000000, 0.0025050800000000 ] - [ 0.0000633500000000, 0.0001729100000000, 0.0019994600000000 ] - [ 0.0003892200000000, -0.0006841400000000, 0.0025050800000000 ] - [ 0.0000633500000000, -0.0001729100000000, 0.0019994600000000 ] - [ -0.0011839700000000, -0.0010806600000000, -0.0018373700000000 ] - [ 0.0008851200000000, -0.0002891100000000, -0.0008012000000000 ] - [ -0.0011839700000000, 0.0010806600000000, -0.0018373700000000 ] - [ 0.0008851200000000, 0.0002891100000000, -0.0008012000000000 ] - [ -0.0003542500000000, 0.0000000000000000, -0.0018033700000000 ] - [ 0.0000361700000000, 0.0000000000000000, -0.0013676800000000 ] - [ 0.0007659000000000, 0.0000000000000000, 0.0000161900000000 ] - [ -0.0003965500000000, 0.0000000000000000, -0.0007227900000000 ] - [ 0.0006327600000000, -0.0010106600000000, -0.0003393200000000 ] - [ -0.0002873200000000, -0.0004158900000000, -0.0009950000000000 ] - [ 0.0006327600000000, 0.0010106600000000, -0.0003393200000000 ] - [ -0.0002873200000000, 0.0004158900000000, -0.0009950000000000 ] - [ 0.0010685700000000, -0.0044453800000000, -0.0109432000000000 ] - [ -0.0001795500000000, 0.0000503100000000, 0.0010235000000000 ] - [ 0.0010685700000000, 0.0044453800000000, -0.0109432000000000 ] - [ -0.0001795500000000, -0.0000503100000000, 0.0010235000000000 ] - [ 0.0001329300000000, 0.0000000000000000, 0.0004350200000000 ] - [ 0.0000044100000000, 0.0000000000000000, 0.0010819200000000 ] - [ -0.0053072500000000, 0.0000000000000000, 0.0133016600000000 ] - [ -0.0053538600000000, 0.0000000000000000, 0.0123887600000000 ] - [ -0.0051666200000000, 0.0000973100000000, 0.0127839100000000 ] - [ -0.0052589500000000, 0.0000335300000000, 0.0122931500000000 ] - [ -0.0051666200000000, -0.0000973100000000, 0.0127839100000000 ] - [ -0.0052589500000000, -0.0000335300000000, 0.0122931500000000 ] - [ 0.0082263600000000, 0.0015803400000000, -0.0160959500000000 ] - [ 0.0056437500000000, 0.0002896600000000, -0.0129411000000000 ] - [ 0.0082263600000000, -0.0015803400000000, -0.0160959500000000 ] - [ 0.0056437500000000, -0.0002896600000000, -0.0129411000000000 ] - [ 0.0050305300000000, 0.0000000000000000, -0.0123987100000000 ] - [ 0.0053507400000000, 0.0000000000000000, -0.0127370100000000 ] - [ -0.0051837200000000, 0.0000000000000000, -0.0106543600000000 ] - [ -0.0047686000000000, 0.0000000000000000, -0.0111503400000000 ] - [ -0.0050116100000000, 0.0000694000000000, -0.0114666200000000 ] - [ -0.0049589500000000, -0.0000855700000000, -0.0114665600000000 ] - [ -0.0050116100000000, -0.0000694000000000, -0.0114666200000000 ] - [ -0.0049589500000000, 0.0000855700000000, -0.0114665600000000 ] - [ -0.0007303400000000, 0.0072592300000000, 0.0044242200000000 ] - [ 0.0049785000000000, -0.0000664000000000, 0.0116800200000000 ] - [ -0.0007303400000000, -0.0072592300000000, 0.0044242200000000 ] - [ 0.0049785000000000, 0.0000664000000000, 0.0116800200000000 ] - [ 0.0046378700000000, 0.0000000000000000, 0.0114678500000000 ] - [ 0.0052976600000000, 0.0000000000000000, 0.0118670300000000 ] - [ 0.0010768300000000, 0.0005008800000000, 0.0047998100000000 ] - [ 0.0028162300000000, 0.0000453300000000, 0.0037429200000000 ] - [ 0.0010768300000000, -0.0005008800000000, 0.0047998100000000 ] - [ 0.0028162300000000, -0.0000453300000000, 0.0037429200000000 ] - [ 0.0013716100000000, 0.0000000000000000, 0.0039341100000000 ] - [ 0.0029313300000000, 0.0000000000000000, 0.0035428300000000 ] - [ -0.0018966400000000, 0.0000000000000000, -0.0044504600000000 ] - [ -0.0043220600000000, 0.0000000000000000, -0.0070052200000000 ] - [ -0.0023098600000000, -0.0001911100000000, -0.0040143000000000 ] - [ -0.0032719500000000, -0.0003329100000000, -0.0052579400000000 ] - [ -0.0023098600000000, 0.0001911100000000, -0.0040143000000000 ] - [ -0.0032719500000000, 0.0003329100000000, -0.0052579400000000 ] - [ 0.0022187200000000, -0.0006605700000000, -0.0015908100000000 ] - [ 0.0027447100000000, -0.0000762000000000, -0.0027721300000000 ] - [ 0.0022187200000000, 0.0006605700000000, -0.0015908100000000 ] - [ 0.0027447100000000, 0.0000762000000000, -0.0027721300000000 ] - [ 0.0024135500000000, 0.0000000000000000, -0.0027898500000000 ] - [ 0.0026079900000000, 0.0000000000000000, -0.0029840500000000 ] - [ -0.0016154300000000, 0.0000000000000000, 0.0006042600000000 ] - [ -0.0022074200000000, 0.0000000000000000, 0.0031183100000000 ] - [ -0.0029765400000000, 0.0008609400000000, 0.0032120500000000 ] - [ -0.0021547500000000, 0.0000864000000000, 0.0032620700000000 ] - [ -0.0029765400000000, -0.0008609400000000, 0.0032120500000000 ] - [ -0.0021547500000000, -0.0000864000000000, 0.0032620700000000 ] - [ 0.0027148600000000, 0.0000000000000000, 0.0646325700000000 ] - [ -0.0060155800000000, 0.0000000000000000, -0.0037591500000000 ] - [ -0.0042274800000000, -0.0004255300000000, 0.0015421600000000 ] - [ -0.0060677600000000, -0.0000851500000000, -0.0040400800000000 ] - [ -0.0042274800000000, 0.0004255300000000, 0.0015421600000000 ] - [ -0.0060677600000000, 0.0000851500000000, -0.0040400800000000 ] - [ 0.0056372200000000, -0.0002281500000000, 0.0025934700000000 ] - [ 0.0062840600000000, -0.0000371400000000, 0.0035084300000000 ] - [ 0.0056372200000000, 0.0002281500000000, 0.0025934700000000 ] - [ 0.0062840600000000, 0.0000371400000000, 0.0035084300000000 ] - [ 0.0058092300000000, 0.0000000000000000, 0.0031903100000000 ] - [ 0.0060395700000000, 0.0000000000000000, 0.0038114900000000 ] - [ -0.0004628200000000, 0.0000000000000000, 0.0067343300000000 ] - [ -0.0122340600000000, 0.0000000000000000, 0.0067639600000000 ] - [ -0.0056486900000000, -0.0001316500000000, 0.0049140200000000 ] - [ -0.0078495500000000, -0.0020065400000000, 0.0049315200000000 ] - [ -0.0056486900000000, 0.0001316500000000, 0.0049140200000000 ] - [ -0.0078495500000000, 0.0020065400000000, 0.0049315200000000 ] - [ 0.0057347600000000, 0.0000948900000000, -0.0061498800000000 ] - [ 0.0059003400000000, 0.0000894500000000, -0.0051433300000000 ] - [ 0.0057347600000000, -0.0000948900000000, -0.0061498800000000 ] - [ 0.0059003400000000, -0.0000894500000000, -0.0051433300000000 ] - [ 0.0060141300000000, 0.0000000000000000, -0.0055441700000000 ] - [ 0.0058671500000000, 0.0000000000000000, -0.0051134600000000 ] - [ 0.0073529900000000, 0.0000000000000000, 0.0023052100000000 ] - [ 0.0028546900000000, 0.0000000000000000, 0.0052543700000000 ] - [ 0.0042737500000000, -0.0006167900000000, 0.0057955400000000 ] - [ 0.0034289300000000, -0.0004313900000000, 0.0056985600000000 ] - [ 0.0042737500000000, 0.0006167900000000, 0.0057955400000000 ] - [ 0.0034289300000000, 0.0004313900000000, 0.0056985600000000 ] - [ -0.0069744200000000, 0.0045049800000000, -0.0111560700000000 ] - [ -0.0036835500000000, 0.0000288300000000, -0.0064353800000000 ] - [ -0.0069744200000000, -0.0045049800000000, -0.0111560700000000 ] - [ -0.0036835500000000, -0.0000288300000000, -0.0064353800000000 ] - [ -0.0041985500000000, 0.0000000000000000, -0.0067768400000000 ] - [ -0.0039875400000000, 0.0000000000000000, -0.0064304200000000 ] - [ 0.0089692600000000, 0.0000000000000000, -0.0199994900000000 ] - [ 0.0039434700000000, 0.0000000000000000, -0.0063392800000000 ] - [ 0.0058385200000000, 0.0030375100000000, -0.0089250000000000 ] - [ 0.0038884200000000, 0.0000031000000000, -0.0061922700000000 ] - [ 0.0058385200000000, -0.0030375100000000, -0.0089250000000000 ] - [ 0.0038884200000000, -0.0000031000000000, -0.0061922700000000 ] - [ -0.0089557500000000, -0.0019620200000000, 0.0064978800000000 ] - [ -0.0018890900000000, -0.0023332800000000, 0.0056104600000000 ] - [ -0.0089557500000000, 0.0019620200000000, 0.0064978800000000 ] - [ -0.0018890900000000, 0.0023332800000000, 0.0056104600000000 ] - [ -0.0046522400000000, 0.0000000000000000, 0.0073041700000000 ] - [ -0.0036744600000000, 0.0000000000000000, 0.0067603500000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0016463000000000, 0.0000000000000000, 0.0012591300000000 ] - [ 0.0196313600000000, 0.0000000000000000, -0.0012105600000000 ] - [ -0.0008995400000000, -0.0013357000000000, 0.0012613700000000 ] - [ 0.0004665900000000, 0.0013669000000000, 0.0018095700000000 ] - [ -0.0008995400000000, 0.0013357000000000, 0.0012613700000000 ] - [ 0.0004665900000000, -0.0013669000000000, 0.0018095700000000 ] - [ 0.0047396600000000, 0.0031923000000000, 0.0014382000000000 ] - [ -0.0011039500000000, 0.0001118900000000, -0.0014432500000000 ] - [ 0.0047396600000000, -0.0031923000000000, 0.0014382000000000 ] - [ -0.0011039500000000, -0.0001118900000000, -0.0014432500000000 ] - [ 0.0007349500000000, 0.0000000000000000, -0.0006980700000000 ] - [ -0.0006477800000000, 0.0000000000000000, -0.0013642200000000 ] - [ 0.0007139600000000, 0.0000000000000000, -0.0011513500000000 ] - [ -0.0004935300000000, 0.0000000000000000, -0.0010874900000000 ] - [ 0.0003542000000000, -0.0000211000000000, -0.0017411800000000 ] - [ -0.0002228500000000, 0.0000537500000000, -0.0013915600000000 ] - [ 0.0003542000000000, 0.0000211000000000, -0.0017411800000000 ] - [ -0.0002228500000000, -0.0000537500000000, -0.0013915600000000 ] - [ 0.0003210700000000, 0.0001364400000000, 0.0013845300000000 ] - [ -0.0003191300000000, -0.0001059900000000, 0.0011393200000000 ] - [ 0.0003210700000000, -0.0001364400000000, 0.0013845300000000 ] - [ -0.0003191300000000, 0.0001059900000000, 0.0011393200000000 ] - [ 0.0000783600000000, 0.0000000000000000, 0.0013226700000000 ] - [ -0.0001767300000000, 0.0000000000000000, 0.0013580700000000 ] - [ -0.0045683700000000, 0.0000000000000000, 0.0109661200000000 ] - [ -0.0059462900000000, 0.0000000000000000, 0.0132519300000000 ] - [ -0.0048155400000000, -0.0008573200000000, 0.0111381200000000 ] - [ -0.0056383300000000, 0.0005870700000000, 0.0123768900000000 ] - [ -0.0048155400000000, 0.0008573200000000, 0.0111381200000000 ] - [ -0.0056383300000000, -0.0005870700000000, 0.0123768900000000 ] - [ 0.0064237800000000, 0.0009229800000000, -0.0120233200000000 ] - [ 0.0044728000000000, -0.0000610400000000, -0.0120629800000000 ] - [ 0.0064237800000000, -0.0009229800000000, -0.0120233200000000 ] - [ 0.0044728000000000, 0.0000610400000000, -0.0120629800000000 ] - [ 0.0061410700000000, 0.0000000000000000, -0.0122367400000000 ] - [ 0.0046462800000000, 0.0000000000000000, -0.0120249100000000 ] - [ 0.0028431200000000, 0.0000000000000000, -0.0171163200000000 ] - [ -0.0063055600000000, 0.0000000000000000, -0.0124417900000000 ] - [ -0.0034395800000000, -0.0000277300000000, -0.0118401600000000 ] - [ -0.0059428800000000, 0.0000468100000000, -0.0121342200000000 ] - [ -0.0034395800000000, 0.0000277300000000, -0.0118401600000000 ] - [ -0.0059428800000000, -0.0000468100000000, -0.0121342200000000 ] - [ 0.0041316200000000, 0.0008219900000000, 0.0127761200000000 ] - [ 0.0044169300000000, -0.0002309600000000, 0.0110043000000000 ] - [ 0.0041316200000000, -0.0008219900000000, 0.0127761200000000 ] - [ 0.0044169300000000, 0.0002309600000000, 0.0110043000000000 ] - [ 0.0050150800000000, 0.0000000000000000, 0.0120391100000000 ] - [ 0.0048867900000000, 0.0000000000000000, 0.0119204400000000 ] - [ 0.0020006200000000, 0.0000747800000000, 0.0028675100000000 ] - [ 0.0029508100000000, -0.0002636900000000, 0.0039607700000000 ] - [ 0.0020006200000000, -0.0000747800000000, 0.0028675100000000 ] - [ 0.0029508100000000, 0.0002636900000000, 0.0039607700000000 ] - [ 0.0019495100000000, 0.0000000000000000, 0.0031785600000000 ] - [ 0.0027540700000000, 0.0000000000000000, 0.0032946800000000 ] - [ -0.0020012100000000, 0.0000000000000000, -0.0036104100000000 ] - [ -0.0032097200000000, 0.0000000000000000, -0.0032002700000000 ] - [ -0.0020354300000000, -0.0000110000000000, -0.0037118900000000 ] - [ -0.0028139100000000, -0.0000610500000000, -0.0032978300000000 ] - [ -0.0020354300000000, 0.0000110000000000, -0.0037118900000000 ] - [ -0.0028139100000000, 0.0000610500000000, -0.0032978300000000 ] - [ 0.0174566200000000, -0.0109865800000000, 0.0019024000000000 ] - [ 0.0004906300000000, -0.0006069800000000, -0.0031794900000000 ] - [ 0.0174566200000000, 0.0109865800000000, 0.0019024000000000 ] - [ 0.0004906300000000, 0.0006069800000000, -0.0031794900000000 ] - [ 0.0034395300000000, 0.0000000000000000, -0.0031044000000000 ] - [ 0.0017590100000000, 0.0000000000000000, -0.0033071600000000 ] - [ 0.0029330300000000, 0.0000000000000000, 0.0020202700000000 ] - [ -0.0042318100000000, 0.0000000000000000, 0.0024638100000000 ] - [ -0.0009083200000000, -0.0006263600000000, 0.0043437800000000 ] - [ -0.0036132100000000, 0.0006783000000000, 0.0030698900000000 ] - [ -0.0009083200000000, 0.0006263600000000, 0.0043437800000000 ] - [ -0.0036132100000000, -0.0006783000000000, 0.0030698900000000 ] - [ -0.0051024600000000, 0.0000000000000000, -0.0078725200000000 ] - [ -0.0050233200000000, 0.0000000000000000, -0.0033576500000000 ] - [ -0.0061696400000000, 0.0005433300000000, -0.0047808600000000 ] - [ -0.0053623400000000, -0.0005003400000000, -0.0039333200000000 ] - [ -0.0061696400000000, -0.0005433300000000, -0.0047808600000000 ] - [ -0.0053623400000000, 0.0005003400000000, -0.0039333200000000 ] - [ 0.0017334300000000, 0.0019580900000000, 0.0075015400000000 ] - [ 0.0070304400000000, 0.0001039600000000, 0.0041883000000000 ] - [ 0.0017334300000000, -0.0019580900000000, 0.0075015400000000 ] - [ 0.0070304400000000, -0.0001039600000000, 0.0041883000000000 ] - [ 0.0047926300000000, 0.0000000000000000, 0.0047046600000000 ] - [ 0.0066043900000000, 0.0000000000000000, 0.0044938200000000 ] - [ -0.0100517600000000, 0.0000000000000000, 0.0094415500000000 ] - [ -0.0044673000000000, 0.0000000000000000, 0.0044465000000000 ] - [ -0.0070707300000000, -0.0018148900000000, 0.0063524800000000 ] - [ -0.0050191100000000, 0.0003479800000000, 0.0043908100000000 ] - [ -0.0070707300000000, 0.0018148900000000, 0.0063524800000000 ] - [ -0.0050191100000000, -0.0003479800000000, 0.0043908100000000 ] - [ 0.0090035300000000, -0.0011341800000000, -0.0023881800000000 ] - [ 0.0077333900000000, 0.0042375000000000, -0.0094204600000000 ] - [ 0.0090035300000000, 0.0011341800000000, -0.0023881800000000 ] - [ 0.0077333900000000, -0.0042375000000000, -0.0094204600000000 ] - [ 0.0063054900000000, 0.0000000000000000, -0.0041772500000000 ] - [ 0.0054130400000000, 0.0000000000000000, -0.0051538900000000 ] - [ -0.0717845300000000, 0.0000000000000000, 0.0018174500000000 ] - [ 0.0068678100000000, 0.0000000000000000, 0.0064722500000000 ] - [ -0.0027364100000000, 0.0011781700000000, 0.0024453400000000 ] - [ 0.0055083100000000, -0.0003611000000000, 0.0066240600000000 ] - [ -0.0027364100000000, -0.0011781700000000, 0.0024453400000000 ] - [ 0.0055083100000000, 0.0003611000000000, 0.0066240600000000 ] - [ 0.0028441300000000, -0.0054379700000000, -0.0095642700000000 ] - [ -0.0009558800000000, 0.0037175600000000, -0.0037191800000000 ] - [ 0.0028441300000000, 0.0054379700000000, -0.0095642700000000 ] - [ -0.0009558800000000, -0.0037175600000000, -0.0037191800000000 ] - [ -0.0040496700000000, 0.0000000000000000, -0.0073604100000000 ] - [ -0.0038198900000000, 0.0000000000000000, -0.0062209100000000 ] - [ 0.0038526500000000, 0.0000000000000000, -0.0055754900000000 ] - [ 0.0038564600000000, 0.0000000000000000, -0.0067484300000000 ] - [ 0.0039798200000000, 0.0000139900000000, -0.0058451000000000 ] - [ 0.0039829800000000, -0.0002139300000000, -0.0064266200000000 ] - [ 0.0039798200000000, -0.0000139900000000, -0.0058451000000000 ] - [ 0.0039829800000000, 0.0002139300000000, -0.0064266200000000 ] - [ -0.0046447700000000, 0.0002306100000000, 0.0061598600000000 ] - [ -0.0032167400000000, 0.0000366000000000, 0.0064585300000000 ] - [ -0.0046447700000000, -0.0002306100000000, 0.0061598600000000 ] - [ -0.0032167400000000, -0.0000366000000000, 0.0064585300000000 ] - [ -0.0044616200000000, 0.0000000000000000, 0.0066836800000000 ] - [ -0.0034569100000000, 0.0000000000000000, 0.0065058400000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0017889600000000, 0.0000000000000000, 0.0017275600000000 ] - [ -0.0206593600000000, 0.0000000000000000, 0.0043468200000000 ] - [ 0.0010504300000000, 0.0013234000000000, 0.0017275200000000 ] - [ -0.0003095100000000, -0.0013743800000000, 0.0011875800000000 ] - [ 0.0010504300000000, -0.0013234000000000, 0.0017275200000000 ] - [ -0.0003095100000000, 0.0013743800000000, 0.0011875800000000 ] - [ -0.0049406800000000, -0.0032616200000000, -0.0044888800000000 ] - [ 0.0009450600000000, -0.0001081600000000, -0.0015450800000000 ] - [ -0.0049406800000000, 0.0032616200000000, -0.0044888800000000 ] - [ 0.0009450600000000, 0.0001081600000000, -0.0015450800000000 ] - [ -0.0008939200000000, 0.0000000000000000, -0.0022875300000000 ] - [ 0.0004878400000000, 0.0000000000000000, -0.0016235100000000 ] - [ -0.0005532900000000, 0.0000000000000000, -0.0018429100000000 ] - [ 0.0006545600000000, 0.0000000000000000, -0.0019094100000000 ] - [ -0.0001939900000000, 0.0000219500000000, -0.0012502200000000 ] - [ 0.0003814000000000, -0.0000539100000000, -0.0016005900000000 ] - [ -0.0001939900000000, -0.0000219500000000, -0.0012502200000000 ] - [ 0.0003814000000000, 0.0000539100000000, -0.0016005900000000 ] - [ -0.0004811000000000, -0.0001383900000000, 0.0016079400000000 ] - [ 0.0001577300000000, 0.0001063200000000, 0.0018510400000000 ] - [ -0.0004811000000000, 0.0001383900000000, 0.0016079400000000 ] - [ 0.0001577300000000, -0.0001063200000000, 0.0018510400000000 ] - [ -0.0002369400000000, 0.0000000000000000, 0.0016698900000000 ] - [ 0.0000162800000000, 0.0000000000000000, 0.0016347600000000 ] - [ -0.0056422300000000, 0.0000000000000000, 0.0130619200000000 ] - [ -0.0042666400000000, 0.0000000000000000, 0.0107642300000000 ] - [ -0.0053934600000000, 0.0008591800000000, 0.0128907600000000 ] - [ -0.0045742100000000, -0.0005869200000000, 0.0116515500000000 ] - [ -0.0053934600000000, -0.0008591800000000, 0.0128907600000000 ] - [ -0.0045742100000000, 0.0005869200000000, 0.0116515500000000 ] - [ 0.0037923100000000, -0.0009204000000000, -0.0119952100000000 ] - [ 0.0057376700000000, 0.0000620200000000, -0.0119629500000000 ] - [ 0.0037923100000000, 0.0009204000000000, -0.0119952100000000 ] - [ 0.0057376700000000, -0.0000620200000000, -0.0119629500000000 ] - [ 0.0040751200000000, 0.0000000000000000, -0.0117918400000000 ] - [ 0.0055643000000000, 0.0000000000000000, -0.0119999800000000 ] - [ -0.0130968900000000, 0.0000000000000000, -0.0068003300000000 ] - [ -0.0039131200000000, 0.0000000000000000, -0.0115942000000000 ] - [ -0.0067703100000000, 0.0000224800000000, -0.0121902200000000 ] - [ -0.0042702300000000, -0.0000478400000000, -0.0118946500000000 ] - [ -0.0067703100000000, -0.0000224800000000, -0.0121902200000000 ] - [ -0.0042702300000000, 0.0000478400000000, -0.0118946500000000 ] - [ 0.0060781000000000, -0.0008202600000000, 0.0112592400000000 ] - [ 0.0057864400000000, 0.0002298900000000, 0.0130182700000000 ] - [ 0.0060781000000000, 0.0008202600000000, 0.0112592400000000 ] - [ 0.0057864400000000, -0.0002298900000000, 0.0130182700000000 ] - [ 0.0051977700000000, 0.0000000000000000, 0.0119901600000000 ] - [ 0.0053246000000000, 0.0000000000000000, 0.0121071800000000 ] - [ 0.0028413800000000, -0.0000731100000000, 0.0039046300000000 ] - [ 0.0018843800000000, 0.0002576500000000, 0.0028202200000000 ] - [ 0.0028413800000000, 0.0000731100000000, 0.0039046300000000 ] - [ 0.0018843800000000, -0.0002576500000000, 0.0028202200000000 ] - [ 0.0028937200000000, 0.0000000000000000, 0.0035956200000000 ] - [ 0.0020876300000000, 0.0000000000000000, 0.0034772700000000 ] - [ -0.0028408700000000, 0.0000000000000000, -0.0031640500000000 ] - [ -0.0016298100000000, 0.0000000000000000, -0.0035743100000000 ] - [ -0.0028064900000000, 0.0000119400000000, -0.0030607200000000 ] - [ -0.0020268600000000, 0.0000605100000000, -0.0034746800000000 ] - [ -0.0028064900000000, -0.0000119400000000, -0.0030607200000000 ] - [ -0.0020268600000000, -0.0000605100000000, -0.0034746800000000 ] - [ -0.0123619000000000, 0.0105267700000000, -0.0084655000000000 ] - [ 0.0043507600000000, 0.0006073300000000, -0.0035944300000000 ] - [ -0.0123619000000000, -0.0105267700000000, -0.0084655000000000 ] - [ 0.0043507600000000, -0.0006073300000000, -0.0035944300000000 ] - [ 0.0014056500000000, 0.0000000000000000, -0.0036714400000000 ] - [ 0.0030836400000000, 0.0000000000000000, -0.0034682000000000 ] - [ -0.0076049500000000, 0.0000000000000000, 0.0045139400000000 ] - [ -0.0006042500000000, 0.0000000000000000, 0.0043210700000000 ] - [ -0.0039329100000000, 0.0006190600000000, 0.0024338400000000 ] - [ -0.0012246700000000, -0.0006808900000000, 0.0037069000000000 ] - [ -0.0039329100000000, -0.0006190600000000, 0.0024338400000000 ] - [ -0.0012246700000000, 0.0006808900000000, 0.0037069000000000 ] - [ -0.0066841300000000, 0.0000000000000000, -0.0010811900000000 ] - [ -0.0067622200000000, 0.0000000000000000, -0.0055922900000000 ] - [ -0.0056251100000000, -0.0005424900000000, -0.0041726500000000 ] - [ -0.0064265100000000, 0.0004981200000000, -0.0050171900000000 ] - [ -0.0056251100000000, 0.0005424900000000, -0.0041726500000000 ] - [ -0.0064265100000000, -0.0004981200000000, -0.0050171900000000 ] - [ 0.0100403500000000, -0.0019418500000000, 0.0014535200000000 ] - [ 0.0047658400000000, -0.0001068800000000, 0.0047639700000000 ] - [ 0.0100403500000000, 0.0019418500000000, 0.0014535200000000 ] - [ 0.0047658400000000, 0.0001068800000000, 0.0047639700000000 ] - [ 0.0070048500000000, 0.0000000000000000, 0.0042470500000000 ] - [ 0.0051900500000000, 0.0000000000000000, 0.0044590100000000 ] - [ -0.0017442100000000, 0.0000000000000000, -0.0004710300000000 ] - [ -0.0073282700000000, 0.0000000000000000, 0.0044997600000000 ] - [ -0.0047360700000000, 0.0018161300000000, 0.0026050200000000 ] - [ -0.0067744000000000, -0.0003476900000000, 0.0045555100000000 ] - [ -0.0047360700000000, -0.0018161300000000, 0.0026050200000000 ] - [ -0.0067744000000000, 0.0003476900000000, 0.0045555100000000 ] - [ 0.0027871500000000, 0.0011193400000000, -0.0065492800000000 ] - [ 0.0040643900000000, -0.0042534700000000, 0.0005152500000000 ] - [ 0.0027871500000000, -0.0011193400000000, -0.0065492800000000 ] - [ 0.0040643900000000, 0.0042534700000000, 0.0005152500000000 ] - [ 0.0054820800000000, 0.0000000000000000, -0.0047650600000000 ] - [ 0.0063822100000000, 0.0000000000000000, -0.0037951900000000 ] - [ 0.0802944400000000, 0.0000000000000000, 0.0106457600000000 ] - [ 0.0010796700000000, 0.0000000000000000, 0.0063470900000000 ] - [ 0.0106703300000000, -0.0012287700000000, 0.0103700600000000 ] - [ 0.0024318200000000, 0.0003605500000000, 0.0061957700000000 ] - [ 0.0106703300000000, 0.0012287700000000, 0.0103700600000000 ] - [ 0.0024318200000000, -0.0003605500000000, 0.0061957700000000 ] - [ -0.0107044700000000, 0.0053638600000000, -0.0033009600000000 ] - [ -0.0069918400000000, -0.0037379600000000, -0.0091266400000000 ] - [ -0.0107044700000000, -0.0053638600000000, -0.0033009600000000 ] - [ -0.0069918400000000, 0.0037379600000000, -0.0091266400000000 ] - [ -0.0038919900000000, 0.0000000000000000, -0.0054606700000000 ] - [ -0.0041143700000000, 0.0000000000000000, -0.0066042600000000 ] - [ 0.0040839500000000, 0.0000000000000000, -0.0072413600000000 ] - [ 0.0040878400000000, 0.0000000000000000, -0.0060704100000000 ] - [ 0.0039550700000000, -0.0000125600000000, -0.0069771900000000 ] - [ 0.0039582900000000, 0.0002105600000000, -0.0063941800000000 ] - [ 0.0039550700000000, 0.0000125600000000, -0.0069771900000000 ] - [ 0.0039582900000000, -0.0002105600000000, -0.0063941800000000 ] - [ -0.0032948200000000, -0.0002292400000000, 0.0066537900000000 ] - [ -0.0047203800000000, -0.0000377100000000, 0.0063635600000000 ] - [ -0.0032948200000000, 0.0002292400000000, 0.0066537900000000 ] - [ -0.0047203800000000, 0.0000377100000000, 0.0063635600000000 ] - [ -0.0034755100000000, 0.0000000000000000, 0.0061369900000000 ] - [ -0.0044801200000000, 0.0000000000000000, 0.0063136400000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000698300000000, 0.0024782400000000, 0.0014981600000000 ] - [ 0.0000618600000000, 0.0056780000000000, 0.0014920300000000 ] - [ -0.0009833200000000, -0.0013675700000000, 0.0016174900000000 ] - [ 0.0010782600000000, -0.0010359000000000, 0.0009074600000000 ] - [ 0.0011376900000000, -0.0013674500000000, 0.0013743200000000 ] - [ -0.0009107200000000, -0.0010371000000000, 0.0020826500000000 ] - [ 0.0038544900000000, 0.0145062900000000, 0.0067986200000000 ] - [ 0.0001602200000000, 0.0001444100000000, -0.0013796400000000 ] - [ -0.0042606900000000, 0.0149988100000000, -0.0102484600000000 ] - [ -0.0003219700000000, 0.0001436000000000, -0.0016120400000000 ] - [ -0.0000759500000000, -0.0040557600000000, -0.0014894200000000 ] - [ -0.0000812100000000, -0.0003395400000000, -0.0014965400000000 ] - [ 0.0000817900000000, 0.0006153100000000, -0.0014933300000000 ] - [ 0.0000784700000000, 0.0001938700000000, -0.0014940400000000 ] - [ 0.0000810300000000, -0.0003726000000000, -0.0017510400000000 ] - [ 0.0001455600000000, -0.0001189900000000, -0.0015962100000000 ] - [ 0.0000785600000000, -0.0003754600000000, -0.0012399600000000 ] - [ 0.0000134800000000, -0.0001195400000000, -0.0013947700000000 ] - [ 0.0000863200000000, 0.0001573500000000, 0.0011418700000000 ] - [ -0.0002141600000000, 0.0001629000000000, 0.0011585900000000 ] - [ -0.0002464200000000, 0.0001584900000000, 0.0018525700000000 ] - [ 0.0000538800000000, 0.0001638000000000, 0.0018325700000000 ] - [ -0.0000798600000000, -0.0002772400000000, 0.0014965900000000 ] - [ -0.0000796500000000, -0.0002286400000000, 0.0014969200000000 ] - [ -0.0051099300000000, 0.0027555200000000, 0.0120028500000000 ] - [ -0.0051098600000000, 0.0002559300000000, 0.0120169500000000 ] - [ -0.0051989600000000, -0.0011104600000000, 0.0113587800000000 ] - [ -0.0049998800000000, -0.0001355100000000, 0.0118712100000000 ] - [ -0.0050132100000000, -0.0011155800000000, 0.0126694500000000 ] - [ -0.0052142200000000, -0.0001433400000000, 0.0121575200000000 ] - [ 0.0052682700000000, 0.0006124800000000, -0.0128969400000000 ] - [ 0.0049737200000000, 0.0001581400000000, -0.0120114800000000 ] - [ 0.0049418800000000, 0.0006102600000000, -0.0111254300000000 ] - [ 0.0052374700000000, 0.0001588200000000, -0.0120161200000000 ] - [ 0.0051085500000000, -0.0013443800000000, -0.0120133700000000 ] - [ 0.0051065900000000, -0.0003551600000000, -0.0120134800000000 ] - [ -0.0050872100000000, 0.0054290900000000, -0.0120484300000000 ] - [ -0.0051070300000000, 0.0006538600000000, -0.0120133900000000 ] - [ -0.0044089500000000, -0.0012736900000000, -0.0128628700000000 ] - [ -0.0053653300000000, -0.0002950900000000, -0.0121372000000000 ] - [ -0.0057977300000000, -0.0012687700000000, -0.0111740300000000 ] - [ -0.0048512600000000, -0.0002967500000000, -0.0118919900000000 ] - [ 0.0052637000000000, 0.0001258700000000, 0.0112810600000000 ] - [ 0.0032956200000000, 0.0003472200000000, 0.0101424200000000 ] - [ 0.0049451600000000, 0.0001233500000000, 0.0127512000000000 ] - [ 0.0069182400000000, 0.0003396500000000, 0.0138850900000000 ] - [ 0.0051056100000000, -0.0005306100000000, 0.0120140700000000 ] - [ 0.0051089400000000, -0.0008286100000000, 0.0120165600000000 ] - [ 0.0024304600000000, 0.0001413700000000, 0.0036964800000000 ] - [ 0.0020827400000000, 0.0002167200000000, 0.0032694900000000 ] - [ 0.0024083100000000, 0.0001402000000000, 0.0030769200000000 ] - [ 0.0027594300000000, 0.0002220500000000, 0.0035127700000000 ] - [ 0.0024207100000000, -0.0003305500000000, 0.0033874400000000 ] - [ 0.0024227100000000, -0.0003040400000000, 0.0033846000000000 ] - [ -0.0024195900000000, 0.0001801400000000, -0.0033848800000000 ] - [ -0.0024220800000000, 0.0002445700000000, -0.0033869900000000 ] - [ -0.0024391300000000, -0.0001508800000000, -0.0030672900000000 ] - [ -0.0025445500000000, -0.0001266900000000, -0.0034274400000000 ] - [ -0.0024027000000000, -0.0001513100000000, -0.0037049700000000 ] - [ -0.0022984400000000, -0.0001265300000000, -0.0033449400000000 ] - [ -0.0060080700000000, 0.0137331300000000, -0.0089053600000000 ] - [ 0.0025700900000000, 0.0004464000000000, -0.0031291700000000 ] - [ 0.0113388800000000, 0.0141702300000000, 0.0024305000000000 ] - [ 0.0022594900000000, 0.0004552200000000, -0.0036448000000000 ] - [ 0.0024164300000000, -0.0035126000000000, -0.0033885900000000 ] - [ 0.0024232300000000, -0.0004113000000000, -0.0033875900000000 ] - [ -0.0024624700000000, 0.0037880400000000, 0.0034400700000000 ] - [ -0.0024246800000000, 0.0009837700000000, 0.0033826500000000 ] - [ -0.0035667000000000, -0.0009055500000000, 0.0043557100000000 ] - [ -0.0022203500000000, -0.0005443800000000, 0.0035295900000000 ] - [ -0.0012794300000000, -0.0009053800000000, 0.0024240900000000 ] - [ -0.0026233200000000, -0.0005483500000000, 0.0032427000000000 ] - [ -0.0058969600000000, -0.0002435300000000, -0.0044765000000000 ] - [ -0.0058952400000000, -0.0019616700000000, -0.0044732800000000 ] - [ -0.0056596100000000, 0.0003579600000000, -0.0050971400000000 ] - [ -0.0064577900000000, 0.0009483600000000, -0.0049077800000000 ] - [ -0.0061323700000000, 0.0003556400000000, -0.0038568600000000 ] - [ -0.0053353400000000, 0.0009510300000000, -0.0040431700000000 ] - [ 0.0077042100000000, -0.0011317000000000, -0.0000488700000000 ] - [ 0.0057990900000000, -0.0001731400000000, 0.0044444800000000 ] - [ 0.0040629400000000, -0.0011609400000000, 0.0090189700000000 ] - [ 0.0059981900000000, -0.0001767300000000, 0.0045018200000000 ] - [ 0.0058998800000000, 0.0018379900000000, 0.0044789900000000 ] - [ 0.0058970200000000, 0.0004137100000000, 0.0044759500000000 ] - [ -0.0058829600000000, -0.0086117400000000, 0.0044899000000000 ] - [ -0.0058935300000000, -0.0003523100000000, 0.0044754300000000 ] - [ -0.0055029500000000, 0.0038479200000000, 0.0014401600000000 ] - [ -0.0059572800000000, 0.0002205900000000, 0.0044722200000000 ] - [ -0.0063039700000000, 0.0038472100000000, 0.0074955300000000 ] - [ -0.0058330700000000, 0.0002198200000000, 0.0044779700000000 ] - [ 0.0021386000000000, -0.0007125600000000, -0.0068118600000000 ] - [ 0.0083818500000000, -0.0007221800000000, -0.0064296000000000 ] - [ 0.0096693100000000, -0.0006949000000000, -0.0021313800000000 ] - [ 0.0034022000000000, -0.0007617800000000, -0.0025200900000000 ] - [ 0.0058990200000000, 0.0015366300000000, -0.0044721900000000 ] - [ 0.0058925700000000, 0.0018674800000000, -0.0044735500000000 ] - [ 0.0037975200000000, -0.0951239200000000, 0.0065169700000000 ] - [ 0.0039763800000000, -0.0000156500000000, 0.0064116700000000 ] - [ 0.0027536100000000, 0.0179707600000000, 0.0059784400000000 ] - [ 0.0043321900000000, -0.0000630700000000, 0.0064668300000000 ] - [ 0.0051605300000000, 0.0177120500000000, 0.0068338500000000 ] - [ 0.0036106000000000, -0.0000578000000000, 0.0063563200000000 ] - [ -0.0093535000000000, -0.0001648400000000, -0.0013583300000000 ] - [ -0.0002445600000000, -0.0009034100000000, -0.0078227400000000 ] - [ 0.0014477600000000, -0.0001608200000000, -0.0114864700000000 ] - [ -0.0076997300000000, -0.0009359800000000, -0.0049679500000000 ] - [ -0.0039643600000000, 0.0019618000000000, -0.0064104900000000 ] - [ -0.0039718600000000, 0.0014640400000000, -0.0064120500000000 ] - [ 0.0039692900000000, -0.0003747700000000, -0.0064077800000000 ] - [ 0.0039688100000000, -0.0003747400000000, -0.0064131400000000 ] - [ 0.0041811900000000, 0.0001761200000000, -0.0061087600000000 ] - [ 0.0039560900000000, 0.0001731400000000, -0.0064707400000000 ] - [ 0.0037567100000000, 0.0001747400000000, -0.0067136000000000 ] - [ 0.0039825600000000, 0.0001777800000000, -0.0063518800000000 ] - [ -0.0037403000000000, -0.0000612200000000, 0.0065776200000000 ] - [ -0.0039300300000000, -0.0001217500000000, 0.0064081400000000 ] - [ -0.0042001100000000, -0.0000624200000000, 0.0062357700000000 ] - [ -0.0040044400000000, -0.0001228900000000, 0.0064118300000000 ] - [ -0.0039683800000000, 0.0005088100000000, 0.0064100700000000 ] - [ -0.0039683600000000, 0.0002410400000000, 0.0064094900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000223400000000, 0.0000000000000000, 0.0030587400000000 ] - [ -0.0006511300000000, 0.0000000000000000, 0.0078830100000000 ] - [ -0.0004114100000000, -0.0003254700000000, 0.0026421200000000 ] - [ 0.0000885100000000, 0.0003134400000000, 0.0034108600000000 ] - [ -0.0004114100000000, 0.0003254700000000, 0.0026421200000000 ] - [ 0.0000885100000000, -0.0003134400000000, 0.0034108600000000 ] - [ 0.0037865100000000, 0.0102320300000000, 0.0101581700000000 ] - [ 0.0001671800000000, 0.0000114500000000, -0.0010137000000000 ] - [ 0.0037865100000000, -0.0102320300000000, 0.0101581700000000 ] - [ 0.0001671800000000, -0.0000114500000000, -0.0010137000000000 ] - [ 0.0001209200000000, 0.0000000000000000, -0.0006627000000000 ] - [ -0.0000926000000000, 0.0000000000000000, -0.0008949600000000 ] - [ -0.0002797600000000, 0.0000000000000000, -0.0036349900000000 ] - [ 0.0003201900000000, 0.0000000000000000, -0.0019265800000000 ] - [ 0.0001506800000000, -0.0003596100000000, -0.0024868400000000 ] - [ 0.0002197700000000, 0.0000576400000000, -0.0017896700000000 ] - [ 0.0001506800000000, 0.0003596100000000, -0.0024868400000000 ] - [ 0.0002197700000000, -0.0000576400000000, -0.0017896700000000 ] - [ 0.0001126000000000, 0.0000072200000000, 0.0003444200000000 ] - [ 0.0000065400000000, -0.0000378800000000, 0.0005482700000000 ] - [ 0.0001126000000000, -0.0000072200000000, 0.0003444200000000 ] - [ 0.0000065400000000, 0.0000378800000000, 0.0005482700000000 ] - [ -0.0000062500000000, 0.0000000000000000, 0.0008104100000000 ] - [ 0.0000046600000000, 0.0000000000000000, 0.0008334000000000 ] - [ -0.0058635800000000, 0.0000000000000000, 0.0116689100000000 ] - [ -0.0036846100000000, 0.0000000000000000, 0.0117885100000000 ] - [ -0.0057147800000000, -0.0008673700000000, 0.0119148100000000 ] - [ -0.0047041100000000, -0.0006393100000000, 0.0117097900000000 ] - [ -0.0057147800000000, 0.0008673700000000, 0.0119148100000000 ] - [ -0.0047041100000000, 0.0006393100000000, 0.0117097900000000 ] - [ 0.0054051000000000, -0.0012964400000000, -0.0139705000000000 ] - [ 0.0048530300000000, -0.0000639300000000, -0.0122283100000000 ] - [ 0.0054051000000000, 0.0012964400000000, -0.0139705000000000 ] - [ 0.0048530300000000, 0.0000639300000000, -0.0122283100000000 ] - [ 0.0054900300000000, 0.0000000000000000, -0.0124600600000000 ] - [ 0.0049401900000000, 0.0000000000000000, -0.0121743800000000 ] - [ -0.0109226800000000, 0.0000000000000000, 0.0144778800000000 ] - [ -0.0050341100000000, 0.0000000000000000, -0.0116794600000000 ] - [ -0.0048255600000000, -0.0016848600000000, -0.0117205800000000 ] - [ -0.0052381200000000, -0.0001298200000000, -0.0117571800000000 ] - [ -0.0048255600000000, 0.0016848600000000, -0.0117205800000000 ] - [ -0.0052381200000000, 0.0001298200000000, -0.0117571800000000 ] - [ 0.0061228900000000, -0.0012873300000000, 0.0121089700000000 ] - [ 0.0033542600000000, -0.0005570500000000, 0.0108696600000000 ] - [ 0.0061228900000000, 0.0012873300000000, 0.0121089700000000 ] - [ 0.0033542600000000, 0.0005570500000000, 0.0108696600000000 ] - [ 0.0053750400000000, 0.0000000000000000, 0.0120755500000000 ] - [ 0.0046208700000000, 0.0000000000000000, 0.0118809300000000 ] - [ 0.0023048500000000, 0.0001355200000000, 0.0027291400000000 ] - [ 0.0031842400000000, 0.0006133600000000, 0.0013989900000000 ] - [ 0.0023048500000000, -0.0001355200000000, 0.0027291400000000 ] - [ 0.0031842400000000, -0.0006133600000000, 0.0013989900000000 ] - [ 0.0022677700000000, 0.0000000000000000, 0.0028802500000000 ] - [ 0.0027017500000000, 0.0000000000000000, 0.0027922700000000 ] - [ -0.0023865600000000, 0.0000000000000000, -0.0047582200000000 ] - [ -0.0020955800000000, 0.0000000000000000, -0.0040177300000000 ] - [ -0.0024785000000000, 0.0000892000000000, -0.0044470700000000 ] - [ -0.0022920000000000, 0.0000694700000000, -0.0039405600000000 ] - [ -0.0024785000000000, -0.0000892000000000, -0.0044470700000000 ] - [ -0.0022920000000000, -0.0000694700000000, -0.0039405600000000 ] - [ 0.0055455800000000, -0.0052334800000000, 0.0052825100000000 ] - [ 0.0026836300000000, 0.0001376200000000, -0.0026040900000000 ] - [ 0.0055455800000000, 0.0052334800000000, 0.0052825100000000 ] - [ 0.0026836300000000, -0.0001376200000000, -0.0026040900000000 ] - [ 0.0032124100000000, 0.0000000000000000, -0.0023902500000000 ] - [ 0.0023962900000000, 0.0000000000000000, -0.0029939200000000 ] - [ -0.0016443000000000, 0.0000000000000000, 0.0115801400000000 ] - [ -0.0024534800000000, 0.0000000000000000, 0.0040147700000000 ] - [ -0.0014063300000000, 0.0006447000000000, 0.0043597200000000 ] - [ -0.0024778200000000, 0.0002528800000000, 0.0037248600000000 ] - [ -0.0014063300000000, -0.0006447000000000, 0.0043597200000000 ] - [ -0.0024778200000000, -0.0002528800000000, 0.0037248600000000 ] - [ -0.0072244600000000, 0.0000000000000000, -0.0003485700000000 ] - [ -0.0044966900000000, 0.0000000000000000, -0.0033148000000000 ] - [ -0.0063587000000000, -0.0007092000000000, -0.0038575500000000 ] - [ -0.0052572000000000, -0.0006431300000000, -0.0037587900000000 ] - [ -0.0063587000000000, 0.0007092000000000, -0.0038575500000000 ] - [ -0.0052572000000000, 0.0006431300000000, -0.0037587900000000 ] - [ 0.0088232600000000, -0.0052628900000000, 0.0092673300000000 ] - [ 0.0056432200000000, -0.0002694300000000, 0.0044910700000000 ] - [ 0.0088232600000000, 0.0052628900000000, 0.0092673300000000 ] - [ 0.0056432200000000, 0.0002694300000000, 0.0044910700000000 ] - [ 0.0061214500000000, 0.0000000000000000, 0.0048341100000000 ] - [ 0.0057282900000000, 0.0000000000000000, 0.0044880600000000 ] - [ -0.0019833300000000, 0.0000000000000000, 0.0178429600000000 ] - [ -0.0064200300000000, 0.0000000000000000, 0.0044012000000000 ] - [ -0.0058743600000000, -0.0026715000000000, 0.0069777100000000 ] - [ -0.0062496300000000, -0.0003488100000000, 0.0042552000000000 ] - [ -0.0058743600000000, 0.0026715000000000, 0.0069777100000000 ] - [ -0.0062496300000000, 0.0003488100000000, 0.0042552000000000 ] - [ 0.0081321800000000, -0.0004015900000000, -0.0036746500000000 ] - [ 0.0002679200000000, -0.0041921600000000, -0.0045570400000000 ] - [ 0.0081321800000000, 0.0004015900000000, -0.0036746500000000 ] - [ 0.0002679200000000, 0.0041921600000000, -0.0045570400000000 ] - [ 0.0063383800000000, 0.0000000000000000, -0.0048220200000000 ] - [ 0.0052219500000000, 0.0000000000000000, -0.0053626400000000 ] - [ -0.0001737400000000, 0.0000000000000000, -0.0785419000000000 ] - [ 0.0040376300000000, 0.0000000000000000, 0.0056970400000000 ] - [ 0.0000104900000000, 0.0004027200000000, 0.0005222400000000 ] - [ 0.0041883400000000, -0.0000576200000000, 0.0056352300000000 ] - [ 0.0000104900000000, -0.0004027200000000, 0.0005222400000000 ] - [ 0.0041883400000000, 0.0000576200000000, 0.0056352300000000 ] - [ -0.0070929300000000, 0.0050527500000000, -0.0131826400000000 ] - [ -0.0012689700000000, -0.0014141300000000, -0.0089676600000000 ] - [ -0.0070929300000000, -0.0050527500000000, -0.0131826400000000 ] - [ -0.0012689700000000, 0.0014141300000000, -0.0089676600000000 ] - [ -0.0049189100000000, 0.0000000000000000, -0.0077420500000000 ] - [ -0.0037780000000000, 0.0000000000000000, -0.0070555200000000 ] - [ 0.0043118200000000, 0.0000000000000000, -0.0048631900000000 ] - [ 0.0031349800000000, 0.0000000000000000, -0.0048648700000000 ] - [ 0.0039872900000000, -0.0000590800000000, -0.0053626500000000 ] - [ 0.0034032900000000, 0.0003027300000000, -0.0053623400000000 ] - [ 0.0039872900000000, 0.0000590800000000, -0.0053626500000000 ] - [ 0.0034032900000000, -0.0003027300000000, -0.0053623400000000 ] - [ -0.0037245600000000, -0.0001720200000000, 0.0087140700000000 ] - [ -0.0040175900000000, 0.0000023800000000, 0.0071006100000000 ] - [ -0.0037245600000000, 0.0001720200000000, 0.0087140700000000 ] - [ -0.0040175900000000, -0.0000023800000000, 0.0071006100000000 ] - [ -0.0042437500000000, 0.0000000000000000, 0.0075634100000000 ] - [ -0.0040662400000000, 0.0000000000000000, 0.0069694100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001815600000000, 0.0000000000000000, -0.0000731300000000 ] - [ 0.0007392600000000, 0.0000000000000000, -0.0049136500000000 ] - [ 0.0005646000000000, 0.0003183700000000, 0.0003460800000000 ] - [ 0.0000744500000000, -0.0003211800000000, -0.0004200600000000 ] - [ 0.0005646000000000, -0.0003183700000000, 0.0003460800000000 ] - [ 0.0000744500000000, 0.0003211800000000, -0.0004200600000000 ] - [ -0.0041231000000000, -0.0105986100000000, -0.0133799700000000 ] - [ -0.0003290000000000, -0.0000118700000000, -0.0019782100000000 ] - [ -0.0041231000000000, 0.0105986100000000, -0.0133799700000000 ] - [ -0.0003290000000000, 0.0000118700000000, -0.0019782100000000 ] - [ -0.0002798200000000, 0.0000000000000000, -0.0023281100000000 ] - [ -0.0000704600000000, 0.0000000000000000, -0.0020967600000000 ] - [ 0.0004329800000000, 0.0000000000000000, 0.0006343100000000 ] - [ -0.0001615600000000, 0.0000000000000000, -0.0010649100000000 ] - [ 0.0000088600000000, 0.0003588000000000, -0.0005053600000000 ] - [ -0.0000606300000000, -0.0000566400000000, -0.0012008900000000 ] - [ 0.0000088600000000, -0.0003588000000000, -0.0005053600000000 ] - [ -0.0000606300000000, 0.0000566400000000, -0.0012008900000000 ] - [ -0.0002744200000000, -0.0000098200000000, 0.0026457900000000 ] - [ -0.0001647500000000, 0.0000382500000000, 0.0024408500000000 ] - [ -0.0002744200000000, 0.0000098200000000, 0.0026457900000000 ] - [ -0.0001647500000000, -0.0000382500000000, 0.0024408500000000 ] - [ -0.0001530500000000, 0.0000000000000000, 0.0021795300000000 ] - [ -0.0001625800000000, 0.0000000000000000, 0.0021556200000000 ] - [ -0.0043625700000000, 0.0000000000000000, 0.0123670900000000 ] - [ -0.0065184900000000, 0.0000000000000000, 0.0122428200000000 ] - [ -0.0045049000000000, 0.0008620900000000, 0.0121118600000000 ] - [ -0.0055098100000000, 0.0006369800000000, 0.0123154200000000 ] - [ -0.0045049000000000, -0.0008620900000000, 0.0121118600000000 ] - [ -0.0055098100000000, -0.0006369800000000, 0.0123154200000000 ] - [ 0.0048117200000000, 0.0013050500000000, -0.0100412600000000 ] - [ 0.0053628000000000, 0.0000637200000000, -0.0117992100000000 ] - [ 0.0048117200000000, -0.0013050500000000, -0.0100412600000000 ] - [ 0.0053628000000000, -0.0000637200000000, -0.0117992100000000 ] - [ 0.0047279100000000, 0.0000000000000000, -0.0115678200000000 ] - [ 0.0052738300000000, 0.0000000000000000, -0.0118531400000000 ] - [ 0.0002740000000000, 0.0000000000000000, -0.0372529700000000 ] - [ -0.0051829300000000, 0.0000000000000000, -0.0123476700000000 ] - [ -0.0053903400000000, 0.0016771100000000, -0.0123048800000000 ] - [ -0.0049788900000000, 0.0001326700000000, -0.0122694200000000 ] - [ -0.0053903400000000, -0.0016771100000000, -0.0123048800000000 ] - [ -0.0049788900000000, -0.0001326700000000, -0.0122694200000000 ] - [ 0.0040886000000000, 0.0012864800000000, 0.0119216000000000 ] - [ 0.0068654400000000, 0.0005614200000000, 0.0131563100000000 ] - [ 0.0040886000000000, -0.0012864800000000, 0.0119216000000000 ] - [ 0.0068654400000000, -0.0005614200000000, 0.0131563100000000 ] - [ 0.0048382000000000, 0.0000000000000000, 0.0119506200000000 ] - [ 0.0055929300000000, 0.0000000000000000, 0.0121442600000000 ] - [ 0.0025398300000000, -0.0001344300000000, 0.0040435800000000 ] - [ 0.0016659400000000, -0.0006137700000000, 0.0053698800000000 ] - [ 0.0025398300000000, 0.0001344300000000, 0.0040435800000000 ] - [ 0.0016659400000000, 0.0006137700000000, 0.0053698800000000 ] - [ 0.0025757900000000, 0.0000000000000000, 0.0038907700000000 ] - [ 0.0021451100000000, 0.0000000000000000, 0.0039780300000000 ] - [ -0.0024567700000000, 0.0000000000000000, -0.0020138100000000 ] - [ -0.0027489600000000, 0.0000000000000000, -0.0027546400000000 ] - [ -0.0023657000000000, -0.0000909100000000, -0.0023261800000000 ] - [ -0.0025546500000000, -0.0000698600000000, -0.0028317800000000 ] - [ -0.0023657000000000, 0.0000909100000000, -0.0023261800000000 ] - [ -0.0025546500000000, 0.0000698600000000, -0.0028317800000000 ] - [ -0.0006417200000000, 0.0051235700000000, -0.0120221800000000 ] - [ 0.0021481400000000, -0.0001464900000000, -0.0041638600000000 ] - [ -0.0006417200000000, -0.0051235700000000, -0.0120221800000000 ] - [ 0.0021481400000000, 0.0001464900000000, -0.0041638600000000 ] - [ 0.0016304400000000, 0.0000000000000000, -0.0043814200000000 ] - [ 0.0024521100000000, 0.0000000000000000, -0.0037771500000000 ] - [ -0.0029029100000000, 0.0000000000000000, -0.0053357000000000 ] - [ -0.0023951900000000, 0.0000000000000000, 0.0027504100000000 ] - [ -0.0034399500000000, -0.0006527700000000, 0.0024129300000000 ] - [ -0.0023709100000000, -0.0002501000000000, 0.0030450500000000 ] - [ -0.0034399500000000, 0.0006527700000000, 0.0024129300000000 ] - [ -0.0023709100000000, 0.0002501000000000, 0.0030450500000000 ] - [ -0.0045685500000000, 0.0000000000000000, -0.0086036600000000 ] - [ -0.0073052000000000, 0.0000000000000000, -0.0056319900000000 ] - [ -0.0054375900000000, 0.0007109000000000, -0.0050921800000000 ] - [ -0.0065406900000000, 0.0006440600000000, -0.0051874200000000 ] - [ -0.0054375900000000, -0.0007109000000000, -0.0050921800000000 ] - [ -0.0065406900000000, -0.0006440600000000, -0.0051874200000000 ] - [ 0.0030082900000000, 0.0052097800000000, -0.0002708600000000 ] - [ 0.0061570100000000, 0.0002684000000000, 0.0044524500000000 ] - [ 0.0030082900000000, -0.0052097800000000, -0.0002708600000000 ] - [ 0.0061570100000000, -0.0002684000000000, 0.0044524500000000 ] - [ 0.0056791500000000, 0.0000000000000000, 0.0041154800000000 ] - [ 0.0060689600000000, 0.0000000000000000, 0.0044593600000000 ] - [ -0.0098826900000000, 0.0000000000000000, -0.0091017600000000 ] - [ -0.0053763000000000, 0.0000000000000000, 0.0045485400000000 ] - [ -0.0059382900000000, 0.0026852100000000, 0.0019729200000000 ] - [ -0.0055477900000000, 0.0003493500000000, 0.0046943300000000 ] - [ -0.0059382900000000, -0.0026852100000000, 0.0019729200000000 ] - [ -0.0055477900000000, -0.0003493500000000, 0.0046943300000000 ] - [ 0.0036621700000000, 0.0003997700000000, -0.0052834700000000 ] - [ 0.0114948400000000, 0.0041769700000000, -0.0044138800000000 ] - [ 0.0036621700000000, -0.0003997700000000, -0.0052834700000000 ] - [ 0.0114948400000000, -0.0041769700000000, -0.0044138800000000 ] - [ 0.0054595700000000, 0.0000000000000000, -0.0041267200000000 ] - [ 0.0065768800000000, 0.0000000000000000, -0.0035886700000000 ] - [ 0.0086475200000000, 0.0000000000000000, 0.0911490300000000 ] - [ 0.0039108700000000, 0.0000000000000000, 0.0071296700000000 ] - [ 0.0079336400000000, -0.0004523800000000, 0.0123002800000000 ] - [ 0.0037585500000000, 0.0000528400000000, 0.0071889000000000 ] - [ 0.0079336400000000, 0.0004523800000000, 0.0123002800000000 ] - [ 0.0037585500000000, -0.0000528400000000, 0.0071889000000000 ] - [ -0.0008288400000000, -0.0050752400000000, 0.0003829200000000 ] - [ -0.0066746500000000, 0.0014410800000000, -0.0038343600000000 ] - [ -0.0008288400000000, 0.0050752400000000, 0.0003829200000000 ] - [ -0.0066746500000000, -0.0014410800000000, -0.0038343600000000 ] - [ -0.0030181100000000, 0.0000000000000000, -0.0050814700000000 ] - [ -0.0041600900000000, 0.0000000000000000, -0.0057726600000000 ] - [ 0.0036323600000000, 0.0000000000000000, -0.0079566200000000 ] - [ 0.0047995600000000, 0.0000000000000000, -0.0079580700000000 ] - [ 0.0039533800000000, 0.0000598400000000, -0.0074602700000000 ] - [ 0.0045339100000000, -0.0003020600000000, -0.0074601000000000 ] - [ 0.0039533800000000, -0.0000598400000000, -0.0074602700000000 ] - [ 0.0045339100000000, 0.0003020600000000, -0.0074601000000000 ] - [ -0.0042168500000000, 0.0001699100000000, 0.0041066900000000 ] - [ -0.0039211800000000, -0.0000015800000000, 0.0057233500000000 ] - [ -0.0042168500000000, -0.0001699100000000, 0.0041066900000000 ] - [ -0.0039211800000000, 0.0000015800000000, 0.0057233500000000 ] - [ -0.0036952900000000, 0.0000000000000000, 0.0052614300000000 ] - [ -0.0038724800000000, 0.0000000000000000, 0.0058547500000000 ]