# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49c9e869-1469-40c3-8a04-5e77e0bfd985/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 BaAg2GeS4 / I-42m (121) / materials id 7394](https://mdr.nims.go.jp/datasets/0c72c6de-b9a6-4bc2-b4ba-91cff0647d1e) ## 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: "I-42m" number: 121 Hall_symbol: "I -4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.361977135000000, 3.361977135000000, 4.023086675000000 ] # a - [ 3.361977135000000, -3.361977135000000, 4.023086675000000 ] # b - [ 3.361977135000000, 3.361977135000000, -4.023086675000000 ] # c points: - symbol: S # 1 coordinates: [ 0.466105460000000, 0.849049540000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.533894540000000, 0.533894540000000, 0.382944080000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.150950460000000, 0.150950460000000, 0.617055920000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.849049540000000, 0.466105460000000, 0.000000000000000 ] mass: 32.065000 - symbol: Ge # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Ag # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.148722010865193, 0.124282681530842 ] # a* - [ 0.148722010865193, 0.000000000000000, 0.124282681530842 ] # b* - [ 0.148722010865193, 0.148722010865193, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.723954270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.723954270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.046173350000000 ] # c points: - symbol: S # 1 coordinates: [ 0.691472040000000, 0.308527960000000, 0.157577500000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.191472040000000, 0.191472040000000, 0.342422500000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.308527960000000, 0.308527960000000, 0.842422500000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.808527960000000, 0.191472040000000, 0.657577500000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.191472040000000, 0.808527960000000, 0.657577500000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.691472040000000, 0.691472040000000, 0.842422500000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 7 coordinates: [ 0.808527960000000, 0.808527960000000, 0.342422500000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 8 coordinates: [ 0.308527960000000, 0.691472040000000, 0.157577500000000 ] mass: 32.065000 reduced_to: 4 - symbol: Ge # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ag # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 12 - symbol: Ag # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 12 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 15supercell: lattice: - [ 13.447908540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.447908540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.092346700000000 ] # c points: - symbol: S # 1 coordinates: [ 0.345736020000000, 0.154263980000000, 0.078788750000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.845736020000000, 0.154263980000000, 0.078788750000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.345736020000000, 0.654263980000000, 0.078788750000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.845736020000000, 0.654263980000000, 0.078788750000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.345736020000000, 0.154263980000000, 0.578788750000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.845736020000000, 0.154263980000000, 0.578788750000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.345736020000000, 0.654263980000000, 0.578788750000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.845736020000000, 0.654263980000000, 0.578788750000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.095736020000000, 0.095736020000000, 0.171211250000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.595736020000000, 0.095736020000000, 0.171211250000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.095736020000000, 0.595736020000000, 0.171211250000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.595736020000000, 0.595736020000000, 0.171211250000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.095736020000000, 0.095736020000000, 0.671211250000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.595736020000000, 0.095736020000000, 0.671211250000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 15 coordinates: [ 0.095736020000000, 0.595736020000000, 0.671211250000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.595736020000000, 0.595736020000000, 0.671211250000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 17 coordinates: [ 0.154263980000000, 0.154263980000000, 0.421211250000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.654263980000000, 0.154263980000000, 0.421211250000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.154263980000000, 0.654263980000000, 0.421211250000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.654263980000000, 0.654263980000000, 0.421211250000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.154263980000000, 0.154263980000000, 0.921211250000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.654263980000000, 0.154263980000000, 0.921211250000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 23 coordinates: [ 0.154263980000000, 0.654263980000000, 0.921211250000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.654263980000000, 0.654263980000000, 0.921211250000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 25 coordinates: [ 0.404263980000000, 0.095736020000000, 0.328788750000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.904263980000000, 0.095736020000000, 0.328788750000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.404263980000000, 0.595736020000000, 0.328788750000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.904263980000000, 0.595736020000000, 0.328788750000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.404263980000000, 0.095736020000000, 0.828788750000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.904263980000000, 0.095736020000000, 0.828788750000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.404263980000000, 0.595736020000000, 0.828788750000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.904263980000000, 0.595736020000000, 0.828788750000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 33 coordinates: [ 0.095736020000000, 0.404263980000000, 0.328788750000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 34 coordinates: [ 0.595736020000000, 0.404263980000000, 0.328788750000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 35 coordinates: [ 0.095736020000000, 0.904263980000000, 0.328788750000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 36 coordinates: [ 0.595736020000000, 0.904263980000000, 0.328788750000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 37 coordinates: [ 0.095736020000000, 0.404263980000000, 0.828788750000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 38 coordinates: [ 0.595736020000000, 0.404263980000000, 0.828788750000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 39 coordinates: [ 0.095736020000000, 0.904263980000000, 0.828788750000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 40 coordinates: [ 0.595736020000000, 0.904263980000000, 0.828788750000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 41 coordinates: [ 0.345736020000000, 0.345736020000000, 0.421211250000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 42 coordinates: [ 0.845736020000000, 0.345736020000000, 0.421211250000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 43 coordinates: [ 0.345736020000000, 0.845736020000000, 0.421211250000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 44 coordinates: [ 0.845736020000000, 0.845736020000000, 0.421211250000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 45 coordinates: [ 0.345736020000000, 0.345736020000000, 0.921211250000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 46 coordinates: [ 0.845736020000000, 0.345736020000000, 0.921211250000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 47 coordinates: [ 0.345736020000000, 0.845736020000000, 0.921211250000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 48 coordinates: [ 0.845736020000000, 0.845736020000000, 0.921211250000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 49 coordinates: [ 0.404263980000000, 0.404263980000000, 0.171211250000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 50 coordinates: [ 0.904263980000000, 0.404263980000000, 0.171211250000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 51 coordinates: [ 0.404263980000000, 0.904263980000000, 0.171211250000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 52 coordinates: [ 0.904263980000000, 0.904263980000000, 0.171211250000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 53 coordinates: [ 0.404263980000000, 0.404263980000000, 0.671211250000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 54 coordinates: [ 0.904263980000000, 0.404263980000000, 0.671211250000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 55 coordinates: [ 0.404263980000000, 0.904263980000000, 0.671211250000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 56 coordinates: [ 0.904263980000000, 0.904263980000000, 0.671211250000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 57 coordinates: [ 0.154263980000000, 0.345736020000000, 0.078788750000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 58 coordinates: [ 0.654263980000000, 0.345736020000000, 0.078788750000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 59 coordinates: [ 0.154263980000000, 0.845736020000000, 0.078788750000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 60 coordinates: [ 0.654263980000000, 0.845736020000000, 0.078788750000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 61 coordinates: [ 0.154263980000000, 0.345736020000000, 0.578788750000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 62 coordinates: [ 0.654263980000000, 0.345736020000000, 0.578788750000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 63 coordinates: [ 0.154263980000000, 0.845736020000000, 0.578788750000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 64 coordinates: [ 0.654263980000000, 0.845736020000000, 0.578788750000000 ] mass: 32.065000 reduced_to: 25 - symbol: Ge # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ag # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 87 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 88 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 97 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 98 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 99 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 100 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ba # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113born_effective_charge:- # 1 (S) - [ -2.021775190000000, 0.491884370000000, -0.195605730000000 ] - [ 0.491884370000000, -2.021775190000000, 0.195605730000000 ] - [ -0.285176550000000, 0.285176550000000, -1.810882280000000 ]- # 2 (S) - [ -2.021775190000000, -0.491884370000000, 0.195605730000000 ] - [ -0.491884370000000, -2.021775190000000, 0.195605730000000 ] - [ 0.285176550000000, 0.285176550000000, -1.810882280000000 ]- # 3 (S) - [ -2.021775190000000, -0.491884370000000, -0.195605730000000 ] - [ -0.491884370000000, -2.021775190000000, -0.195605730000000 ] - [ -0.285176550000000, -0.285176550000000, -1.810882280000000 ]- # 4 (S) - [ -2.021775190000000, 0.491884370000000, 0.195605730000000 ] - [ 0.491884370000000, -2.021775190000000, -0.195605730000000 ] - [ 0.285176550000000, -0.285176550000000, -1.810882280000000 ]- # 5 (Ge) - [ 2.682722120000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.682722120000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.320079030000000 ]- # 6 (Ag) - [ 1.317069870000000, -0.021313560000000, -0.000000000000000 ] - [ 0.021313560000000, 1.317069870000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.500088080000000 ]- # 7 (Ag) - [ 1.317069870000000, 0.021313560000000, -0.000000000000000 ] - [ -0.021313560000000, 1.317069870000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.500088080000000 ]- # 8 (Ba) - [ 2.770238910000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.770238910000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.923273910000000 ]dielectric_constant: - [ 7.917429980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.917429980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.561667150000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0897084800000000, 0.0282168800000000, -0.0264357000000000 ] - [ -0.0065589000000000, 0.0069841200000000, 0.0042112700000000 ] - [ -0.0071612800000000, 0.0069847900000000, 0.0039389600000000 ] - [ -0.0066317000000000, 0.0066743600000000, 0.0041654800000000 ] - [ -0.0070856600000000, 0.0070413900000000, 0.0042879700000000 ] - [ -0.0068079400000000, 0.0069140400000000, 0.0042457800000000 ] - [ -0.0070291000000000, 0.0069136300000000, 0.0042940500000000 ] - [ -0.0067513400000000, 0.0070170800000000, 0.0042908300000000 ] - [ -0.0011489200000000, -0.0049420900000000, -0.0080116300000000 ] - [ -0.0011192800000000, -0.0110373800000000, -0.0004991900000000 ] - [ -0.0067619400000000, -0.0074634900000000, -0.0046777600000000 ] - [ -0.0067612500000000, -0.0069853100000000, -0.0042255200000000 ] - [ -0.0068975400000000, -0.0068684300000000, -0.0040215400000000 ] - [ -0.0068966400000000, -0.0068415900000000, -0.0042553200000000 ] - [ -0.0069439800000000, -0.0071784600000000, -0.0040424300000000 ] - [ -0.0069443900000000, -0.0069324800000000, -0.0042479500000000 ] - [ 0.0068733200000000, 0.0070645700000000, -0.0044094900000000 ] - [ 0.0073534600000000, 0.0068625400000000, -0.0041737400000000 ] - [ 0.0067667900000000, 0.0069220800000000, -0.0042110700000000 ] - [ 0.0073364000000000, 0.0067970000000000, -0.0040723500000000 ] - [ 0.0110868700000000, 0.0054919900000000, 0.0015501100000000 ] - [ 0.0081088500000000, 0.0071619600000000, -0.0044777500000000 ] - [ 0.0067156900000000, 0.0065714100000000, -0.0044038600000000 ] - [ 0.0071329900000000, 0.0067921400000000, -0.0043292400000000 ] - [ 0.0067296000000000, -0.0067409800000000, 0.0050363100000000 ] - [ 0.0078975700000000, -0.0068945900000000, 0.0032698200000000 ] - [ 0.0068554100000000, -0.0062661900000000, 0.0050566000000000 ] - [ 0.0071086100000000, -0.0070779700000000, 0.0040983600000000 ] - [ 0.0067280500000000, -0.0067382600000000, 0.0038672700000000 ] - [ 0.0078965900000000, -0.0062684000000000, 0.0046906500000000 ] - [ 0.0068540800000000, -0.0068956000000000, 0.0042346400000000 ] - [ 0.0071083500000000, -0.0070770200000000, 0.0043623400000000 ] - [ -0.0067844700000000, 0.0068209100000000, 0.0041505800000000 ] - [ -0.0069105700000000, 0.0068669800000000, 0.0043031100000000 ] - [ -0.0069882200000000, 0.0072472800000000, 0.0040946700000000 ] - [ -0.0070042700000000, 0.0065729600000000, 0.0047395700000000 ] - [ -0.0070019800000000, 0.0065735800000000, 0.0043537900000000 ] - [ -0.0069891000000000, 0.0068693100000000, 0.0042264300000000 ] - [ -0.0069114200000000, 0.0072453300000000, 0.0043792400000000 ] - [ -0.0067841200000000, 0.0068209600000000, 0.0033143200000000 ] - [ -0.0072908100000000, -0.0070639100000000, -0.0044092700000000 ] - [ -0.0068265800000000, -0.0069218500000000, -0.0042107000000000 ] - [ -0.0073795300000000, -0.0068632700000000, -0.0040530000000000 ] - [ -0.0068076300000000, -0.0067947200000000, -0.0042427900000000 ] - [ -0.0093807700000000, -0.0054852700000000, -0.0052859900000000 ] - [ -0.0067065800000000, -0.0065696300000000, -0.0040379900000000 ] - [ -0.0072953200000000, -0.0071592800000000, -0.0044377800000000 ] - [ -0.0065909100000000, -0.0067926900000000, -0.0043626000000000 ] - [ 0.0076827900000000, 0.0110253900000000, -0.0018111900000000 ] - [ 0.0074473000000000, 0.0069835900000000, -0.0044703200000000 ] - [ 0.0076629700000000, 0.0049393900000000, -0.0032555000000000 ] - [ 0.0074485500000000, 0.0074653300000000, -0.0042995800000000 ] - [ 0.0068473200000000, 0.0068430400000000, -0.0042259900000000 ] - [ 0.0069605500000000, 0.0069321500000000, -0.0042279700000000 ] - [ 0.0068460500000000, 0.0068668900000000, -0.0043056100000000 ] - [ 0.0069604600000000, 0.0071792200000000, -0.0040610500000000 ] - [ 0.0115965900000000, -0.0137544400000000, 0.0061190700000000 ] - [ 0.0069202000000000, -0.0067343500000000, 0.0051739700000000 ] - [ 0.0067750700000000, -0.0067568500000000, 0.0038895100000000 ] - [ 0.0077168100000000, -0.0076719900000000, 0.0043651100000000 ] - [ 0.0068793900000000, -0.0069866200000000, 0.0042806300000000 ] - [ 0.0069801200000000, -0.0069586800000000, 0.0042376600000000 ] - [ 0.0067097700000000, -0.0069587500000000, 0.0043408100000000 ] - [ 0.0070436500000000, -0.0069822200000000, 0.0042527100000000 ] - [ -0.0004692500000000, -0.0025437000000000, 0.0012980500000000 ] - [ 0.0005986400000000, 0.0003681000000000, -0.0013967000000000 ] - [ -0.0001817700000000, 0.0000564500000000, 0.0002699400000000 ] - [ -0.0015602200000000, 0.0001665100000000, -0.0006413100000000 ] - [ 0.0001407200000000, -0.0002909100000000, -0.0004024500000000 ] - [ -0.0000135900000000, -0.0001486200000000, 0.0002944700000000 ] - [ -0.0003859600000000, 0.0000629000000000, -0.0002557700000000 ] - [ 0.0001137400000000, 0.0000076700000000, 0.0000750300000000 ] - [ 0.0375158700000000, -0.0272636600000000, 0.0259022900000000 ] - [ -0.0008425800000000, -0.0005817900000000, -0.0003241300000000 ] - [ 0.0002871700000000, 0.0000405700000000, 0.0001154700000000 ] - [ -0.0006787100000000, 0.0004159900000000, 0.0004282900000000 ] - [ 0.0001908000000000, 0.0000194900000000, 0.0000653700000000 ] - [ -0.0001887400000000, -0.0000356300000000, -0.0000521800000000 ] - [ 0.0002806300000000, 0.0001486000000000, -0.0001973400000000 ] - [ -0.0002595500000000, -0.0001096100000000, -0.0000949500000000 ] - [ -0.0010034000000000, 0.0002874700000000, 0.0000172600000000 ] - [ 0.0138400700000000, 0.0094602600000000, 0.0007451900000000 ] - [ 0.0000075000000000, 0.0001044400000000, -0.0002327900000000 ] - [ -0.0000626800000000, 0.0003702900000000, 0.0002940100000000 ] - [ -0.0000272800000000, 0.0000294400000000, -0.0000673400000000 ] - [ 0.0000195700000000, -0.0000273100000000, 0.0000080300000000 ] - [ 0.0000103100000000, -0.0000094200000000, -0.0001287900000000 ] - [ -0.0000062000000000, 0.0000297600000000, -0.0000002800000000 ] - [ 0.0045192800000000, 0.0112007900000000, -0.0002143600000000 ] - [ -0.0006505200000000, 0.0001403900000000, 0.0007281000000000 ] - [ 0.0006058200000000, 0.0006202300000000, 0.0007134300000000 ] - [ -0.0001650600000000, 0.0000774700000000, -0.0000460300000000 ] - [ 0.0000944500000000, -0.0000287500000000, 0.0000220900000000 ] - [ -0.0000790700000000, -0.0000193000000000, 0.0000255800000000 ] - [ 0.0000439800000000, 0.0000354100000000, 0.0000066900000000 ] - [ -0.0000314200000000, -0.0000060500000000, 0.0000325300000000 ] - [ 0.0002422700000000, -0.0000598800000000, 0.0000171100000000 ] - [ -0.0003047500000000, -0.0000286800000000, 0.0000722700000000 ] - [ 0.0001761200000000, 0.0000776600000000, -0.0000541300000000 ] - [ -0.0000882400000000, 0.0000473600000000, 0.0000696700000000 ] - [ 0.0004639600000000, -0.0004566500000000, -0.0001389300000000 ] - [ -0.0003539600000000, -0.0000538500000000, 0.0002787100000000 ] - [ 0.0005313000000000, -0.0000725700000000, 0.0002122600000000 ] - [ -0.0001131700000000, 0.0000494900000000, 0.0000428100000000 ] - [ -0.0000240900000000, 0.0000674900000000, 0.0001179700000000 ] - [ -0.0000130400000000, -0.0000987000000000, -0.0002098200000000 ] - [ 0.0000030900000000, -0.0000025100000000, 0.0000499600000000 ] - [ 0.0000395600000000, -0.0000211400000000, -0.0001875500000000 ] - [ -0.0008081500000000, 0.0001051200000000, -0.0004946800000000 ] - [ -0.0000253900000000, -0.0002513200000000, -0.0001982300000000 ] - [ -0.0000473200000000, -0.0000372600000000, 0.0000867600000000 ] - [ -0.0000118700000000, 0.0001041000000000, -0.0000363500000000 ] - [ -0.0007936800000000, -0.0008548900000000, 0.0001342100000000 ] - [ 0.0052827300000000, -0.0048104400000000, -0.0029082400000000 ] - [ -0.0007199400000000, 0.0008635100000000, -0.0005076800000000 ] - [ -0.0000691400000000, -0.0003285700000000, 0.0002996900000000 ] - [ 0.0000359200000000, -0.0001158600000000, 0.0000622200000000 ] - [ -0.0000348600000000, -0.0000634100000000, -0.0002246300000000 ] - [ -0.0000275300000000, 0.0000414500000000, 0.0000153900000000 ] - [ 0.0000087400000000, 0.0001458400000000, -0.0001922900000000 ] - [ 0.0030219300000000, -0.0021035200000000, -0.0020864700000000 ] - [ -0.0008313500000000, -0.0004355300000000, -0.0002486600000000 ] - [ 0.0006847000000000, 0.0001931500000000, 0.0000259300000000 ] - [ -0.0004563400000000, 0.0001054200000000, -0.0001214800000000 ] - [ 0.0007669600000000, 0.0003256500000000, -0.0005324200000000 ] - [ -0.0003509400000000, 0.0000561700000000, 0.0000187400000000 ] - [ 0.0001966700000000, -0.0000310600000000, -0.0000120700000000 ] - [ -0.0002123400000000, 0.0000664600000000, 0.0000328100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0758313100000000, -0.0153164100000000, 0.0355613600000000 ] - [ -0.0073362000000000, 0.0069105800000000, 0.0042499900000000 ] - [ -0.0067324600000000, 0.0069118100000000, 0.0045178700000000 ] - [ -0.0072647300000000, 0.0072211400000000, 0.0042908400000000 ] - [ -0.0068091200000000, 0.0068541800000000, 0.0041659100000000 ] - [ -0.0070880700000000, 0.0069825000000000, 0.0042091400000000 ] - [ -0.0068667700000000, 0.0069823600000000, 0.0041604700000000 ] - [ -0.0071439400000000, 0.0068787100000000, 0.0041633600000000 ] - [ -0.0127624400000000, -0.0089681000000000, -0.0004227500000000 ] - [ -0.0127337200000000, -0.0028963400000000, -0.0079412600000000 ] - [ -0.0071356300000000, -0.0064262800000000, -0.0037734700000000 ] - [ -0.0071345700000000, -0.0069119900000000, -0.0042299200000000 ] - [ -0.0069987100000000, -0.0070285500000000, -0.0044369400000000 ] - [ -0.0069975000000000, -0.0070527300000000, -0.0042019000000000 ] - [ -0.0069511900000000, -0.0067155000000000, -0.0044142000000000 ] - [ -0.0069515500000000, -0.0069626200000000, -0.0042064700000000 ] - [ 0.0070210600000000, 0.0068301300000000, -0.0040483300000000 ] - [ 0.0065420700000000, 0.0070311900000000, -0.0042827800000000 ] - [ 0.0071289200000000, 0.0069743700000000, -0.0042443200000000 ] - [ 0.0065591400000000, 0.0070982800000000, -0.0043838500000000 ] - [ 0.0027144800000000, 0.0084077900000000, -0.0101345400000000 ] - [ 0.0057955100000000, 0.0067356500000000, -0.0039773500000000 ] - [ 0.0071816000000000, 0.0073275500000000, -0.0040501800000000 ] - [ 0.0067622800000000, 0.0071020400000000, -0.0041261200000000 ] - [ 0.0071688400000000, -0.0071589700000000, 0.0034238300000000 ] - [ 0.0059947100000000, -0.0070006600000000, 0.0051874100000000 ] - [ 0.0070394100000000, -0.0076260500000000, 0.0034019200000000 ] - [ 0.0067862500000000, -0.0068177500000000, 0.0043576800000000 ] - [ 0.0071678500000000, -0.0071570000000000, 0.0045857000000000 ] - [ 0.0059936700000000, -0.0076284100000000, 0.0037661200000000 ] - [ 0.0070375600000000, -0.0070015800000000, 0.0042237800000000 ] - [ 0.0067863400000000, -0.0068172900000000, 0.0040928500000000 ] - [ -0.0071088100000000, 0.0070713500000000, 0.0043047700000000 ] - [ -0.0069845800000000, 0.0070252800000000, 0.0041515500000000 ] - [ -0.0069062800000000, 0.0066484000000000, 0.0043601200000000 ] - [ -0.0068947900000000, 0.0073238100000000, 0.0037063600000000 ] - [ -0.0068927000000000, 0.0073240200000000, 0.0041030200000000 ] - [ -0.0069069400000000, 0.0070270600000000, 0.0042286400000000 ] - [ -0.0069849500000000, 0.0066462000000000, 0.0040761900000000 ] - [ -0.0071083500000000, 0.0070718800000000, 0.0051310600000000 ] - [ -0.0066023400000000, -0.0068299300000000, -0.0040452000000000 ] - [ -0.0070691800000000, -0.0069740500000000, -0.0042454200000000 ] - [ -0.0065162600000000, -0.0070320500000000, -0.0044023900000000 ] - [ -0.0070896900000000, -0.0070973100000000, -0.0042137200000000 ] - [ -0.0045055100000000, -0.0084017500000000, -0.0031688000000000 ] - [ -0.0071916000000000, -0.0073253000000000, -0.0044140100000000 ] - [ -0.0066043700000000, -0.0067330500000000, -0.0040154600000000 ] - [ -0.0073043000000000, -0.0071030600000000, -0.0040903200000000 ] - [ 0.0062031900000000, 0.0028846200000000, -0.0066440500000000 ] - [ 0.0064471500000000, 0.0069103400000000, -0.0039825500000000 ] - [ 0.0061829000000000, 0.0089654100000000, -0.0052133900000000 ] - [ 0.0064482900000000, 0.0064274700000000, -0.0041568500000000 ] - [ 0.0070502200000000, 0.0070544300000000, -0.0042294000000000 ] - [ 0.0069343900000000, 0.0069623200000000, -0.0042284400000000 ] - [ 0.0070485400000000, 0.0070268500000000, -0.0041524400000000 ] - [ 0.0069346800000000, 0.0067159200000000, -0.0043956000000000 ] - [ 0.0022324500000000, -0.0000186400000000, 0.0023382100000000 ] - [ 0.0069982700000000, -0.0071363400000000, 0.0032962300000000 ] - [ 0.0071089600000000, -0.0071586000000000, 0.0045602500000000 ] - [ 0.0061782500000000, -0.0062240500000000, 0.0040982100000000 ] - [ 0.0070153200000000, -0.0069078500000000, 0.0041740400000000 ] - [ 0.0069148400000000, -0.0069371400000000, 0.0042165000000000 ] - [ 0.0071864600000000, -0.0069373000000000, 0.0041132000000000 ] - [ 0.0068523800000000, -0.0069139200000000, 0.0042010600000000 ] - [ 0.0004609600000000, 0.0025422100000000, -0.0012939700000000 ] - [ -0.0006150700000000, -0.0003529000000000, 0.0014060000000000 ] - [ 0.0001836100000000, -0.0000557400000000, -0.0002740100000000 ] - [ 0.0015610900000000, -0.0001601200000000, 0.0006440300000000 ] - [ -0.0001376600000000, 0.0002940200000000, 0.0004044700000000 ] - [ 0.0000145700000000, 0.0001482800000000, -0.0002891300000000 ] - [ 0.0003874400000000, -0.0000629300000000, 0.0002577400000000 ] - [ -0.0001117900000000, -0.0000108600000000, -0.0000767500000000 ] - [ -0.0380386000000000, 0.0281309400000000, -0.0268022600000000 ] - [ 0.0008402700000000, 0.0005740500000000, 0.0003134000000000 ] - [ -0.0002867100000000, -0.0000436200000000, -0.0001184400000000 ] - [ 0.0006791500000000, -0.0004157000000000, -0.0004297800000000 ] - [ -0.0001897900000000, -0.0000191200000000, -0.0000633700000000 ] - [ 0.0001903800000000, 0.0000363200000000, 0.0000542500000000 ] - [ -0.0002813700000000, -0.0001492300000000, 0.0001993500000000 ] - [ 0.0002585200000000, 0.0001095700000000, 0.0000978100000000 ] - [ 0.0010163600000000, -0.0002824300000000, -0.0000238600000000 ] - [ -0.0132094500000000, -0.0089675500000000, -0.0004901800000000 ] - [ -0.0000076500000000, -0.0001060000000000, 0.0002346400000000 ] - [ 0.0000638300000000, -0.0003744500000000, -0.0002992800000000 ] - [ 0.0000274100000000, -0.0000297700000000, 0.0000679300000000 ] - [ -0.0000197100000000, 0.0000268300000000, -0.0000074900000000 ] - [ -0.0000101900000000, 0.0000088900000000, 0.0001291000000000 ] - [ 0.0000061500000000, -0.0000295200000000, 0.0000008900000000 ] - [ -0.0045804300000000, -0.0115303000000000, 0.0003286200000000 ] - [ 0.0006520100000000, -0.0001414700000000, -0.0007266400000000 ] - [ -0.0006137200000000, -0.0006233400000000, -0.0007181300000000 ] - [ 0.0001663600000000, -0.0000778300000000, 0.0000454700000000 ] - [ -0.0000949800000000, 0.0000292700000000, -0.0000215100000000 ] - [ 0.0000785700000000, 0.0000196400000000, -0.0000243700000000 ] - [ -0.0000444900000000, -0.0000355300000000, -0.0000065200000000 ] - [ 0.0000313600000000, 0.0000056600000000, -0.0000318600000000 ] - [ -0.0002427600000000, 0.0000599400000000, -0.0000158700000000 ] - [ 0.0003062200000000, 0.0000289800000000, -0.0000730100000000 ] - [ -0.0001755000000000, -0.0000778700000000, 0.0000543200000000 ] - [ 0.0000889800000000, -0.0000476600000000, -0.0000696500000000 ] - [ -0.0004666400000000, 0.0004629600000000, 0.0001406700000000 ] - [ 0.0003534500000000, 0.0000543200000000, -0.0002801100000000 ] - [ -0.0005285300000000, 0.0000699800000000, -0.0002137900000000 ] - [ 0.0001131300000000, -0.0000497200000000, -0.0000433500000000 ] - [ 0.0000236800000000, -0.0000676900000000, -0.0001184300000000 ] - [ 0.0000123600000000, 0.0000994700000000, 0.0002112800000000 ] - [ -0.0000030800000000, 0.0000023600000000, -0.0000504100000000 ] - [ -0.0000412200000000, 0.0000203000000000, 0.0001870400000000 ] - [ 0.0008170200000000, -0.0001156100000000, 0.0004915800000000 ] - [ 0.0000219600000000, 0.0002493700000000, 0.0002027400000000 ] - [ 0.0000464200000000, 0.0000377500000000, -0.0000879100000000 ] - [ 0.0000112200000000, -0.0001023900000000, 0.0000370100000000 ] - [ 0.0007955800000000, 0.0008578800000000, -0.0001452900000000 ] - [ -0.0051719400000000, 0.0046484100000000, 0.0028123300000000 ] - [ 0.0007241000000000, -0.0008688600000000, 0.0005127000000000 ] - [ 0.0000670400000000, 0.0003273100000000, -0.0003041100000000 ] - [ -0.0000360200000000, 0.0001161100000000, -0.0000604900000000 ] - [ 0.0000336300000000, 0.0000645200000000, 0.0002284900000000 ] - [ 0.0000267500000000, -0.0000426000000000, -0.0000124500000000 ] - [ -0.0000095200000000, -0.0001453600000000, 0.0001931200000000 ] - [ -0.0030198600000000, 0.0021320300000000, 0.0021198700000000 ] - [ 0.0008415200000000, 0.0004391600000000, 0.0002543100000000 ] - [ -0.0006852000000000, -0.0001977400000000, -0.0000243000000000 ] - [ 0.0004582000000000, -0.0001068100000000, 0.0001205300000000 ] - [ -0.0007725600000000, -0.0003311600000000, 0.0005402200000000 ] - [ 0.0003505300000000, -0.0000572600000000, -0.0000174200000000 ] - [ -0.0001963400000000, 0.0000322400000000, 0.0000116900000000 ] - [ 0.0002109500000000, -0.0000666600000000, -0.0000326900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0374311600000000, 0.0374311600000000, -0.0545763700000000 ] - [ -0.0069662500000000, 0.0072382700000000, 0.0036562700000000 ] - [ -0.0072382700000000, 0.0069662500000000, 0.0036562700000000 ] - [ -0.0070107700000000, 0.0070107700000000, 0.0039267500000000 ] - [ -0.0068866200000000, 0.0068866200000000, 0.0046616900000000 ] - [ -0.0069292100000000, 0.0068809600000000, 0.0045292100000000 ] - [ -0.0068809600000000, 0.0069292100000000, 0.0045292100000000 ] - [ -0.0068841900000000, 0.0068841900000000, 0.0044645800000000 ] - [ -0.0106641400000000, -0.0079235500000000, -0.0032136000000000 ] - [ -0.0031352300000000, -0.0093701800000000, -0.0032058400000000 ] - [ -0.0069492600000000, -0.0068755700000000, -0.0045389200000000 ] - [ -0.0064940600000000, -0.0067029500000000, -0.0045380500000000 ] - [ -0.0069216200000000, -0.0068715700000000, -0.0038829400000000 ] - [ -0.0071542900000000, -0.0069498900000000, -0.0038833200000000 ] - [ -0.0069268700000000, -0.0071145100000000, -0.0039058900000000 ] - [ -0.0071340100000000, -0.0069478400000000, -0.0039053500000000 ] - [ 0.0067658100000000, 0.0067637100000000, -0.0034851300000000 ] - [ 0.0070028700000000, 0.0071226200000000, -0.0039562900000000 ] - [ 0.0069643800000000, 0.0069647300000000, -0.0040075000000000 ] - [ 0.0071027300000000, 0.0069333300000000, -0.0039904100000000 ] - [ 0.0127435100000000, 0.0058944700000000, -0.0009341800000000 ] - [ 0.0066957600000000, 0.0067347700000000, -0.0046436100000000 ] - [ 0.0067711000000000, 0.0071354900000000, -0.0045010600000000 ] - [ 0.0068460400000000, 0.0068113600000000, -0.0044572400000000 ] - [ 0.0073075000000000, -0.0073075000000000, 0.0049388100000000 ] - [ 0.0064852800000000, -0.0069414100000000, 0.0049386600000000 ] - [ 0.0069414100000000, -0.0064852800000000, 0.0049386600000000 ] - [ 0.0068115000000000, -0.0068115000000000, 0.0042047500000000 ] - [ 0.0061471200000000, -0.0061471200000000, 0.0049298900000000 ] - [ 0.0079053400000000, -0.0061188100000000, 0.0049391100000000 ] - [ 0.0061188100000000, -0.0079053400000000, 0.0049391100000000 ] - [ 0.0070769000000000, -0.0070769000000000, 0.0042059600000000 ] - [ -0.0078609000000000, 0.0078609000000000, 0.0042700100000000 ] - [ -0.0067956100000000, 0.0069480600000000, 0.0043245100000000 ] - [ -0.0069480600000000, 0.0067956100000000, 0.0043245100000000 ] - [ -0.0068228700000000, 0.0068228700000000, 0.0045746400000000 ] - [ -0.0064310400000000, 0.0064310400000000, 0.0045756400000000 ] - [ -0.0070797500000000, 0.0068719300000000, 0.0043251000000000 ] - [ -0.0068719300000000, 0.0070797500000000, 0.0043251000000000 ] - [ -0.0070249200000000, 0.0070249200000000, 0.0042765900000000 ] - [ -0.0067637100000000, -0.0067658100000000, -0.0034851300000000 ] - [ -0.0069647300000000, -0.0069643800000000, -0.0040075000000000 ] - [ -0.0071226200000000, -0.0070028700000000, -0.0039562900000000 ] - [ -0.0069333300000000, -0.0071027300000000, -0.0039904100000000 ] - [ -0.0058944700000000, -0.0127435100000000, -0.0009341800000000 ] - [ -0.0071354900000000, -0.0067711000000000, -0.0045010600000000 ] - [ -0.0067347700000000, -0.0066957600000000, -0.0046436100000000 ] - [ -0.0068113600000000, -0.0068460400000000, -0.0044572400000000 ] - [ 0.0079235500000000, 0.0106641400000000, -0.0032136000000000 ] - [ 0.0068755700000000, 0.0069492600000000, -0.0045389200000000 ] - [ 0.0093701800000000, 0.0031352300000000, -0.0032058400000000 ] - [ 0.0067029500000000, 0.0064940600000000, -0.0045380500000000 ] - [ 0.0068715700000000, 0.0069216200000000, -0.0038829400000000 ] - [ 0.0071145100000000, 0.0069268700000000, -0.0039058900000000 ] - [ 0.0069498900000000, 0.0071542900000000, -0.0038833200000000 ] - [ 0.0069478400000000, 0.0071340100000000, -0.0039053500000000 ] - [ 0.0050596100000000, -0.0050596100000000, 0.0022412200000000 ] - [ 0.0060026500000000, -0.0072851000000000, 0.0045622100000000 ] - [ 0.0072851000000000, -0.0060026500000000, 0.0045622100000000 ] - [ 0.0068139800000000, -0.0068139800000000, 0.0035430900000000 ] - [ 0.0068939200000000, -0.0068939200000000, 0.0046266100000000 ] - [ 0.0069368600000000, -0.0068337900000000, 0.0045303200000000 ] - [ 0.0068337900000000, -0.0069368600000000, 0.0045303200000000 ] - [ 0.0069220000000000, -0.0069220000000000, 0.0044690800000000 ] - [ 0.0002134200000000, 0.0014342400000000, -0.0009913900000000 ] - [ -0.0000805100000000, 0.0000805100000000, -0.0003695100000000 ] - [ 0.0003424200000000, -0.0003424200000000, 0.0006207300000000 ] - [ -0.0014342400000000, -0.0002134200000000, -0.0009913900000000 ] - [ 0.0002458500000000, -0.0003347400000000, -0.0006052500000000 ] - [ 0.0007218800000000, -0.0007218800000000, -0.0005933100000000 ] - [ -0.0004163900000000, 0.0004163900000000, -0.0005410600000000 ] - [ 0.0003347400000000, -0.0002458500000000, -0.0006052500000000 ] - [ 0.0266020900000000, -0.0266020900000000, 0.0362179200000000 ] - [ 0.0003272800000000, -0.0004056400000000, 0.0006144200000000 ] - [ 0.0004056400000000, -0.0003272800000000, 0.0006144200000000 ] - [ -0.0001109400000000, 0.0001109400000000, 0.0005193200000000 ] - [ -0.0000055500000000, 0.0000055500000000, -0.0009202400000000 ] - [ -0.0000728500000000, -0.0000646300000000, -0.0005535000000000 ] - [ 0.0000646300000000, 0.0000728500000000, -0.0005535000000000 ] - [ 0.0000102200000000, -0.0000102200000000, -0.0004916600000000 ] - [ 0.0004579800000000, -0.0002134500000000, 0.0001443200000000 ] - [ 0.0061245500000000, 0.0028733900000000, 0.0006222100000000 ] - [ -0.0000781600000000, 0.0000326800000000, 0.0001627200000000 ] - [ -0.0001732900000000, 0.0003355500000000, 0.0006005500000000 ] - [ 0.0000027100000000, 0.0000166000000000, -0.0000911200000000 ] - [ -0.0000016100000000, -0.0000062000000000, -0.0000874500000000 ] - [ 0.0000221300000000, -0.0000042400000000, -0.0000901500000000 ] - [ 0.0000061500000000, -0.0000129100000000, -0.0001021100000000 ] - [ -0.0028733900000000, -0.0061245500000000, 0.0006222100000000 ] - [ -0.0003355500000000, 0.0001732900000000, 0.0006005500000000 ] - [ 0.0002134500000000, -0.0004579800000000, 0.0001443200000000 ] - [ -0.0000326800000000, 0.0000781600000000, 0.0001627200000000 ] - [ 0.0000062000000000, 0.0000016100000000, -0.0000874500000000 ] - [ 0.0000129100000000, -0.0000061500000000, -0.0001021100000000 ] - [ -0.0000166000000000, -0.0000027100000000, -0.0000911200000000 ] - [ 0.0000042400000000, -0.0000221300000000, -0.0000901500000000 ] - [ 0.0001052500000000, 0.0001132800000000, -0.0000458600000000 ] - [ 0.0000235600000000, -0.0000046600000000, -0.0000625300000000 ] - [ 0.0000414800000000, -0.0001184400000000, -0.0000663900000000 ] - [ -0.0000176500000000, -0.0000029800000000, -0.0000207400000000 ] - [ -0.0000310300000000, -0.0004738700000000, -0.0001215000000000 ] - [ -0.0001455900000000, -0.0000970700000000, 0.0002142000000000 ] - [ -0.0001094500000000, 0.0008004400000000, -0.0004197600000000 ] - [ 0.0000519600000000, 0.0000499300000000, 0.0000365100000000 ] - [ 0.0001184400000000, -0.0000414800000000, -0.0000663900000000 ] - [ -0.0001132800000000, -0.0001052500000000, -0.0000458600000000 ] - [ 0.0000029800000000, 0.0000176500000000, -0.0000207400000000 ] - [ 0.0000046600000000, -0.0000235600000000, -0.0000625300000000 ] - [ -0.0008004400000000, 0.0001094500000000, -0.0004197600000000 ] - [ 0.0004738700000000, 0.0000310300000000, -0.0001215000000000 ] - [ -0.0000499300000000, -0.0000519600000000, 0.0000365100000000 ] - [ 0.0000970700000000, 0.0001455900000000, 0.0002142000000000 ] - [ -0.0003966000000000, -0.0004611000000000, 0.0011604400000000 ] - [ -0.0035456900000000, 0.0035456900000000, 0.0044188800000000 ] - [ 0.0000555300000000, -0.0000555300000000, 0.0007381300000000 ] - [ 0.0004611000000000, 0.0003966000000000, 0.0011604400000000 ] - [ 0.0000130500000000, 0.0001084800000000, -0.0005062000000000 ] - [ -0.0000505600000000, 0.0000505600000000, -0.0006156000000000 ] - [ 0.0000517500000000, -0.0000517500000000, -0.0004581400000000 ] - [ -0.0001084800000000, -0.0000130500000000, -0.0005062000000000 ] - [ -0.0020285600000000, 0.0020285600000000, 0.0047769000000000 ] - [ -0.0000674200000000, -0.0004014900000000, 0.0001085600000000 ] - [ 0.0004014900000000, 0.0000674200000000, 0.0001085600000000 ] - [ -0.0001178800000000, 0.0001178800000000, 0.0000984900000000 ] - [ -0.0000062600000000, 0.0000062600000000, -0.0013291300000000 ] - [ -0.0000666600000000, 0.0001582000000000, -0.0002877200000000 ] - [ -0.0001582000000000, 0.0000666600000000, -0.0002877200000000 ] - [ 0.0000371900000000, -0.0000371900000000, -0.0001413200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0245635700000000, -0.0245635700000000, 0.0633448000000000 ] - [ -0.0069246500000000, 0.0066560300000000, 0.0048000200000000 ] - [ -0.0066560300000000, 0.0069246500000000, 0.0048000200000000 ] - [ -0.0068828800000000, 0.0068828800000000, 0.0045308700000000 ] - [ -0.0070053200000000, 0.0070053200000000, 0.0037975600000000 ] - [ -0.0069633300000000, 0.0070116200000000, 0.0039297300000000 ] - [ -0.0070116200000000, 0.0069633300000000, 0.0039297300000000 ] - [ -0.0070085800000000, 0.0070085800000000, 0.0039945300000000 ] - [ -0.0032190100000000, -0.0059632900000000, -0.0052622500000000 ] - [ -0.0107201700000000, -0.0045312300000000, -0.0052568300000000 ] - [ -0.0069410500000000, -0.0070153200000000, -0.0039252200000000 ] - [ -0.0073957700000000, -0.0071885200000000, -0.0039241400000000 ] - [ -0.0069715200000000, -0.0070215200000000, -0.0045752800000000 ] - [ -0.0067363700000000, -0.0069434000000000, -0.0045756000000000 ] - [ -0.0069658600000000, -0.0067778500000000, -0.0045512100000000 ] - [ -0.0067591200000000, -0.0069437200000000, -0.0045514700000000 ] - [ 0.0071244700000000, 0.0071254300000000, -0.0049682000000000 ] - [ 0.0068906700000000, 0.0067697800000000, -0.0045018900000000 ] - [ 0.0069287600000000, 0.0069276800000000, -0.0044514000000000 ] - [ 0.0067885700000000, 0.0069594500000000, -0.0044688900000000 ] - [ 0.0010563000000000, 0.0080081100000000, -0.0075721100000000 ] - [ 0.0071937900000000, 0.0071541800000000, -0.0038148400000000 ] - [ 0.0071218000000000, 0.0067572400000000, -0.0039591400000000 ] - [ 0.0070460300000000, 0.0070802500000000, -0.0040016400000000 ] - [ 0.0065843200000000, -0.0065843200000000, 0.0035294500000000 ] - [ 0.0074081400000000, -0.0069498300000000, 0.0035199100000000 ] - [ 0.0069498300000000, -0.0074081400000000, 0.0035199100000000 ] - [ 0.0070784000000000, -0.0070784000000000, 0.0042535000000000 ] - [ 0.0077574100000000, -0.0077574100000000, 0.0035188400000000 ] - [ 0.0059844400000000, -0.0077708800000000, 0.0035215100000000 ] - [ 0.0077708800000000, -0.0059844400000000, 0.0035215100000000 ] - [ 0.0068153300000000, -0.0068153300000000, 0.0042540200000000 ] - [ -0.0060413300000000, 0.0060413300000000, 0.0041868100000000 ] - [ -0.0070969800000000, 0.0069436000000000, 0.0041333200000000 ] - [ -0.0069436000000000, 0.0070969800000000, 0.0041333200000000 ] - [ -0.0070683700000000, 0.0070683700000000, 0.0038856100000000 ] - [ -0.0074622900000000, 0.0074622900000000, 0.0038834400000000 ] - [ -0.0068120200000000, 0.0070207600000000, 0.0041341500000000 ] - [ -0.0070207600000000, 0.0068120200000000, 0.0041341500000000 ] - [ -0.0068681700000000, 0.0068681700000000, 0.0041925400000000 ] - [ -0.0071254300000000, -0.0071244700000000, -0.0049682000000000 ] - [ -0.0069276800000000, -0.0069287600000000, -0.0044514000000000 ] - [ -0.0067697800000000, -0.0068906700000000, -0.0045018900000000 ] - [ -0.0069594500000000, -0.0067885700000000, -0.0044688900000000 ] - [ -0.0080081100000000, -0.0010563000000000, -0.0075721100000000 ] - [ -0.0067572400000000, -0.0071218000000000, -0.0039591400000000 ] - [ -0.0071541800000000, -0.0071937900000000, -0.0038148400000000 ] - [ -0.0070802500000000, -0.0070460300000000, -0.0040016400000000 ] - [ 0.0059632900000000, 0.0032190100000000, -0.0052622500000000 ] - [ 0.0070153200000000, 0.0069410500000000, -0.0039252200000000 ] - [ 0.0045312300000000, 0.0107201700000000, -0.0052568300000000 ] - [ 0.0071885200000000, 0.0073957700000000, -0.0039241400000000 ] - [ 0.0070215200000000, 0.0069715200000000, -0.0045752800000000 ] - [ 0.0067778500000000, 0.0069658600000000, -0.0045512100000000 ] - [ 0.0069434000000000, 0.0067363700000000, -0.0045756000000000 ] - [ 0.0069437200000000, 0.0067591200000000, -0.0045514700000000 ] - [ 0.0088375600000000, -0.0088375600000000, 0.0062278800000000 ] - [ 0.0078779700000000, -0.0066111100000000, 0.0038986800000000 ] - [ 0.0066111100000000, -0.0078779700000000, 0.0038986800000000 ] - [ 0.0070781200000000, -0.0070781200000000, 0.0049105800000000 ] - [ 0.0069982900000000, -0.0069982900000000, 0.0038335700000000 ] - [ 0.0069553200000000, -0.0070586000000000, 0.0039293500000000 ] - [ 0.0070586000000000, -0.0069553200000000, 0.0039293500000000 ] - [ 0.0069704200000000, -0.0069704200000000, 0.0039895500000000 ] - [ -0.0002163600000000, -0.0014397700000000, 0.0009931800000000 ] - [ 0.0000784400000000, -0.0000784400000000, 0.0003649300000000 ] - [ -0.0003393000000000, 0.0003393000000000, -0.0006103800000000 ] - [ 0.0014397700000000, 0.0002163600000000, 0.0009931800000000 ] - [ -0.0002426800000000, 0.0003346600000000, 0.0006027500000000 ] - [ -0.0007307000000000, 0.0007307000000000, 0.0005893600000000 ] - [ 0.0004168000000000, -0.0004168000000000, 0.0005404000000000 ] - [ -0.0003346600000000, 0.0002426800000000, 0.0006027500000000 ] - [ -0.0274980800000000, 0.0274980800000000, -0.0366399100000000 ] - [ -0.0003215000000000, 0.0004026800000000, -0.0006137500000000 ] - [ -0.0004026800000000, 0.0003215000000000, -0.0006137500000000 ] - [ 0.0001106200000000, -0.0001106200000000, -0.0005180600000000 ] - [ 0.0000056200000000, -0.0000056200000000, 0.0009155600000000 ] - [ 0.0000729400000000, 0.0000644600000000, 0.0005527600000000 ] - [ -0.0000644600000000, -0.0000729400000000, 0.0005527600000000 ] - [ -0.0000104900000000, 0.0000104900000000, 0.0004908900000000 ] - [ -0.0004581600000000, 0.0002149500000000, -0.0001450300000000 ] - [ -0.0060871600000000, -0.0028530100000000, -0.0006471200000000 ] - [ 0.0000769200000000, -0.0000326100000000, -0.0001618800000000 ] - [ 0.0001720600000000, -0.0003328200000000, -0.0005952300000000 ] - [ -0.0000022500000000, -0.0000170700000000, 0.0000909100000000 ] - [ 0.0000005900000000, 0.0000054600000000, 0.0000870600000000 ] - [ -0.0000220300000000, 0.0000042400000000, 0.0000901800000000 ] - [ -0.0000065400000000, 0.0000128100000000, 0.0001018400000000 ] - [ 0.0028530100000000, 0.0060871600000000, -0.0006471200000000 ] - [ 0.0003328200000000, -0.0001720600000000, -0.0005952300000000 ] - [ -0.0002149500000000, 0.0004581600000000, -0.0001450300000000 ] - [ 0.0000326100000000, -0.0000769200000000, -0.0001618800000000 ] - [ -0.0000054600000000, -0.0000005900000000, 0.0000870600000000 ] - [ -0.0000128100000000, 0.0000065400000000, 0.0001018400000000 ] - [ 0.0000170700000000, 0.0000022500000000, 0.0000909100000000 ] - [ -0.0000042400000000, 0.0000220300000000, 0.0000901800000000 ] - [ -0.0001037400000000, -0.0001120600000000, 0.0000463700000000 ] - [ -0.0000239600000000, 0.0000046400000000, 0.0000619000000000 ] - [ -0.0000417900000000, 0.0001172700000000, 0.0000667600000000 ] - [ 0.0000175400000000, 0.0000025500000000, 0.0000209300000000 ] - [ 0.0000301200000000, 0.0004741100000000, 0.0001204900000000 ] - [ 0.0001458200000000, 0.0000976100000000, -0.0002133700000000 ] - [ 0.0001195900000000, -0.0008056700000000, 0.0004201200000000 ] - [ -0.0000520700000000, -0.0000495000000000, -0.0000372600000000 ] - [ -0.0001172700000000, 0.0000417900000000, 0.0000667600000000 ] - [ 0.0001120600000000, 0.0001037400000000, 0.0000463700000000 ] - [ -0.0000025500000000, -0.0000175400000000, 0.0000209300000000 ] - [ -0.0000046400000000, 0.0000239600000000, 0.0000619000000000 ] - [ 0.0008056700000000, -0.0001195900000000, 0.0004201200000000 ] - [ -0.0004741100000000, -0.0000301200000000, 0.0001204900000000 ] - [ 0.0000495000000000, 0.0000520700000000, -0.0000372600000000 ] - [ -0.0000976100000000, -0.0001458200000000, -0.0002133700000000 ] - [ 0.0003931000000000, 0.0004621500000000, -0.0011634500000000 ] - [ 0.0035741700000000, -0.0035741700000000, -0.0043903200000000 ] - [ -0.0000561100000000, 0.0000561100000000, -0.0007368800000000 ] - [ -0.0004621500000000, -0.0003931000000000, -0.0011634500000000 ] - [ -0.0000142600000000, -0.0001054200000000, 0.0005051700000000 ] - [ 0.0000496300000000, -0.0000496300000000, 0.0006135400000000 ] - [ -0.0000522100000000, 0.0000522100000000, 0.0004574800000000 ] - [ 0.0001054200000000, 0.0000142600000000, 0.0005051700000000 ] - [ 0.0019019400000000, -0.0019019400000000, -0.0045256200000000 ] - [ 0.0000684300000000, 0.0003966600000000, -0.0001064500000000 ] - [ -0.0003966600000000, -0.0000684300000000, -0.0001064500000000 ] - [ 0.0001164600000000, -0.0001164600000000, -0.0000991100000000 ] - [ 0.0000088800000000, -0.0000088800000000, 0.0013291900000000 ] - [ 0.0000645500000000, -0.0001599200000000, 0.0002877700000000 ] - [ 0.0001599200000000, -0.0000645500000000, 0.0002877700000000 ] - [ -0.0000364800000000, 0.0000364800000000, 0.0001430200000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0074032100000000, 0.0071079700000000, 0.0044465500000000 ] - [ -0.0063284100000000, 0.0073001600000000, 0.0041597900000000 ] - [ -0.0071273200000000, 0.0070002300000000, 0.0045737700000000 ] - [ -0.0085029600000000, 0.0043988600000000, 0.0027986900000000 ] - [ -0.0068056800000000, 0.0069522500000000, 0.0044771100000000 ] - [ -0.0069584700000000, 0.0067947800000000, 0.0049610700000000 ] - [ -0.0073313300000000, 0.0070067700000000, 0.0038172800000000 ] - [ -0.0068311800000000, 0.0066511900000000, 0.0045678400000000 ] - [ 0.0310976600000000, 0.0212072700000000, -0.0317228300000000 ] - [ -0.0077823500000000, -0.0069831400000000, -0.0045607800000000 ] - [ -0.0066530800000000, -0.0063628800000000, -0.0046403300000000 ] - [ -0.0076214300000000, -0.0073581200000000, -0.0041251100000000 ] - [ -0.0067503900000000, -0.0069602200000000, -0.0042308900000000 ] - [ -0.0071338800000000, -0.0070913400000000, -0.0041614600000000 ] - [ -0.0066637700000000, -0.0069079700000000, -0.0042985000000000 ] - [ -0.0072004900000000, -0.0068310500000000, -0.0042463100000000 ] - [ 0.0075399700000000, 0.0065788800000000, -0.0043185000000000 ] - [ 0.0064704200000000, 0.0067818500000000, -0.0040175200000000 ] - [ 0.0053810300000000, 0.0094850300000000, -0.0056723000000000 ] - [ 0.0067604200000000, 0.0068876300000000, -0.0038923200000000 ] - [ 0.0069296900000000, 0.0070922400000000, -0.0035085900000000 ] - [ 0.0070828600000000, 0.0069335200000000, -0.0039887600000000 ] - [ 0.0070553400000000, 0.0072363100000000, -0.0038987700000000 ] - [ 0.0065557900000000, 0.0068797800000000, -0.0046504900000000 ] - [ 0.0060977900000000, -0.0068989400000000, 0.0039125400000000 ] - [ 0.0444561700000000, -0.0341859300000000, -0.0223768700000000 ] - [ 0.0062609800000000, -0.0065263700000000, 0.0043461100000000 ] - [ 0.0072255700000000, -0.0075183400000000, 0.0038324100000000 ] - [ 0.0067525500000000, -0.0067941200000000, 0.0043067100000000 ] - [ 0.0071296400000000, -0.0069220200000000, 0.0042423000000000 ] - [ 0.0066813400000000, -0.0070506600000000, 0.0042262000000000 ] - [ 0.0072236400000000, -0.0069801300000000, 0.0041689700000000 ] - [ -0.0066530800000000, 0.0063628800000000, 0.0046403300000000 ] - [ -0.0076214300000000, 0.0073581200000000, 0.0041251100000000 ] - [ 0.0310976600000000, -0.0212072700000000, 0.0317228300000000 ] - [ -0.0077823500000000, 0.0069831400000000, 0.0045607800000000 ] - [ -0.0066637700000000, 0.0069079700000000, 0.0042985000000000 ] - [ -0.0072004900000000, 0.0068310500000000, 0.0042463100000000 ] - [ -0.0067503900000000, 0.0069602200000000, 0.0042308900000000 ] - [ -0.0071338800000000, 0.0070913400000000, 0.0041614600000000 ] - [ -0.0071273200000000, -0.0070002300000000, -0.0045737700000000 ] - [ -0.0085029600000000, -0.0043988600000000, -0.0027986900000000 ] - [ -0.0074032100000000, -0.0071079700000000, -0.0044465500000000 ] - [ -0.0063284100000000, -0.0073001600000000, -0.0041597900000000 ] - [ -0.0073313300000000, -0.0070067700000000, -0.0038172800000000 ] - [ -0.0068311800000000, -0.0066511900000000, -0.0045678400000000 ] - [ -0.0068056800000000, -0.0069522500000000, -0.0044771100000000 ] - [ -0.0069584700000000, -0.0067947800000000, -0.0049610700000000 ] - [ 0.0062609800000000, 0.0065263700000000, -0.0043461100000000 ] - [ 0.0072255700000000, 0.0075183400000000, -0.0038324100000000 ] - [ 0.0060977900000000, 0.0068989400000000, -0.0039125400000000 ] - [ 0.0444561700000000, 0.0341859300000000, 0.0223768700000000 ] - [ 0.0066813400000000, 0.0070506600000000, -0.0042262000000000 ] - [ 0.0072236400000000, 0.0069801300000000, -0.0041689700000000 ] - [ 0.0067525500000000, 0.0067941200000000, -0.0043067100000000 ] - [ 0.0071296400000000, 0.0069220200000000, -0.0042423000000000 ] - [ 0.0053810300000000, -0.0094850300000000, 0.0056723000000000 ] - [ 0.0067604200000000, -0.0068876300000000, 0.0038923200000000 ] - [ 0.0075399700000000, -0.0065788800000000, 0.0043185000000000 ] - [ 0.0064704200000000, -0.0067818500000000, 0.0040175200000000 ] - [ 0.0070553400000000, -0.0072363100000000, 0.0038987700000000 ] - [ 0.0065557900000000, -0.0068797800000000, 0.0046504900000000 ] - [ 0.0069296900000000, -0.0070922400000000, 0.0035085900000000 ] - [ 0.0070828600000000, -0.0069335200000000, 0.0039887600000000 ] - [ -0.1536387000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014881300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002976500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009338200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002414500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004668100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005507000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000899800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008372900000000, -0.0003281700000000, -0.0012489400000000 ] - [ 0.0008360100000000, 0.0003292700000000, 0.0002842300000000 ] - [ 0.0008414600000000, 0.0003206600000000, -0.0002884000000000 ] - [ 0.0008398700000000, -0.0003212300000000, 0.0012538800000000 ] - [ 0.0008414600000000, -0.0003206600000000, 0.0002884000000000 ] - [ 0.0008398700000000, 0.0003212300000000, -0.0012538800000000 ] - [ 0.0008372900000000, 0.0003281700000000, 0.0012489400000000 ] - [ 0.0008360100000000, -0.0003292700000000, -0.0002842300000000 ] - [ -0.0025867400000000, 0.0025393400000000, -0.0017759500000000 ] - [ 0.0003719400000000, -0.0000685700000000, 0.0002385500000000 ] - [ -0.0025848900000000, 0.0025317300000000, 0.0017657400000000 ] - [ 0.0003728500000000, -0.0000680000000000, -0.0002406900000000 ] - [ -0.0002226200000000, -0.0000084100000000, -0.0000681300000000 ] - [ 0.0001279900000000, 0.0000170200000000, -0.0000711400000000 ] - [ -0.0002219900000000, -0.0000088700000000, 0.0000685400000000 ] - [ 0.0001270100000000, 0.0000167500000000, 0.0000705400000000 ] - [ 0.0027812800000000, -0.0012447200000000, -0.0019050700000000 ] - [ 0.0027718300000000, -0.0012566400000000, 0.0018920700000000 ] - [ 0.0001635300000000, 0.0004106000000000, 0.0006402600000000 ] - [ 0.0001631600000000, 0.0004101200000000, -0.0006408600000000 ] - [ 0.0000304900000000, 0.0001479900000000, 0.0000850600000000 ] - [ 0.0000309100000000, 0.0001474200000000, -0.0000851800000000 ] - [ 0.0000318500000000, -0.0000466500000000, 0.0001057700000000 ] - [ 0.0000313600000000, -0.0000463400000000, -0.0001066200000000 ] - [ 0.0027812800000000, 0.0012447200000000, 0.0019050700000000 ] - [ 0.0027718300000000, 0.0012566400000000, -0.0018920700000000 ] - [ 0.0001635300000000, -0.0004106000000000, -0.0006402600000000 ] - [ 0.0001631600000000, -0.0004101200000000, 0.0006408600000000 ] - [ 0.0000304900000000, -0.0001479900000000, -0.0000850600000000 ] - [ 0.0000309100000000, -0.0001474200000000, 0.0000851800000000 ] - [ 0.0000318500000000, 0.0000466500000000, -0.0001057700000000 ] - [ 0.0000313600000000, 0.0000463400000000, 0.0001066200000000 ] - [ -0.0025848900000000, -0.0025317300000000, -0.0017657400000000 ] - [ 0.0003728500000000, 0.0000680000000000, 0.0002406900000000 ] - [ -0.0025867400000000, -0.0025393400000000, 0.0017759500000000 ] - [ 0.0003719400000000, 0.0000685700000000, -0.0002385500000000 ] - [ -0.0002219900000000, 0.0000088700000000, -0.0000685400000000 ] - [ 0.0001270100000000, -0.0000167500000000, -0.0000705400000000 ] - [ -0.0002226200000000, 0.0000084100000000, 0.0000681300000000 ] - [ 0.0001279900000000, -0.0000170200000000, 0.0000711400000000 ] - [ -0.0035538800000000, -0.0030192300000000, 0.0000101700000000 ] - [ 0.0007662300000000, -0.0002405000000000, 0.0000002700000000 ] - [ -0.0010170800000000, 0.0008954300000000, 0.0000012600000000 ] - [ 0.0004827400000000, 0.0001580500000000, -0.0000014600000000 ] - [ -0.0035538800000000, 0.0030192300000000, -0.0000101700000000 ] - [ 0.0007662300000000, 0.0002405000000000, -0.0000002700000000 ] - [ -0.0010170800000000, -0.0008954300000000, -0.0000012600000000 ] - [ 0.0004827400000000, -0.0001580500000000, 0.0000014600000000 ] - [ 0.0023536900000000, 0.0023841700000000, 0.0013281400000000 ] - [ 0.0023523000000000, -0.0023870700000000, 0.0013393300000000 ] - [ 0.0023536900000000, -0.0023841700000000, -0.0013281400000000 ] - [ 0.0023523000000000, 0.0023870700000000, -0.0013393300000000 ] - [ 0.0000713500000000, 0.0000082200000000, -0.0002122400000000 ] - [ 0.0000700200000000, -0.0000082600000000, -0.0002123400000000 ] - [ 0.0000713500000000, -0.0000082200000000, 0.0002122400000000 ] - [ 0.0000700200000000, 0.0000082600000000, 0.0002123400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0056467800000000, 0.0075916300000000, 0.0032339100000000 ] - [ -0.0083482500000000, 0.0083482500000000, 0.0038604200000000 ] - [ -0.0066768000000000, 0.0066768000000000, 0.0048419000000000 ] - [ -0.0075916300000000, 0.0056467800000000, 0.0032339100000000 ] - [ -0.0073517600000000, 0.0068719800000000, 0.0036213200000000 ] - [ -0.0066562600000000, 0.0066562600000000, 0.0036355600000000 ] - [ -0.0072050600000000, 0.0072050600000000, 0.0036852800000000 ] - [ -0.0068719800000000, 0.0073517600000000, 0.0036213200000000 ] - [ -0.0328834800000000, -0.0328834800000000, 0.0319607000000000 ] - [ -0.0066282100000000, -0.0070647900000000, -0.0036152400000000 ] - [ -0.0070647900000000, -0.0066282100000000, -0.0036152400000000 ] - [ -0.0073768900000000, -0.0073768900000000, -0.0037101800000000 ] - [ -0.0070125500000000, -0.0070125500000000, -0.0051471200000000 ] - [ -0.0068949900000000, -0.0067496700000000, -0.0047819000000000 ] - [ -0.0067496700000000, -0.0068949900000000, -0.0047819000000000 ] - [ -0.0068518800000000, -0.0068518800000000, -0.0047199900000000 ] - [ 0.0055453000000000, 0.0055453000000000, -0.0045985100000000 ] - [ 0.0082394900000000, 0.0063061500000000, -0.0052210800000000 ] - [ 0.0063061500000000, 0.0082394900000000, -0.0052210800000000 ] - [ 0.0072207700000000, 0.0072207700000000, -0.0036143800000000 ] - [ 0.0072392500000000, 0.0072392500000000, -0.0048217700000000 ] - [ 0.0065446700000000, 0.0070237700000000, -0.0048328700000000 ] - [ 0.0070237700000000, 0.0065446700000000, -0.0048328700000000 ] - [ 0.0066912600000000, 0.0066912600000000, -0.0047695000000000 ] - [ 0.0072654000000000, -0.0068304600000000, 0.0048396300000000 ] - [ -0.0198192600000000, 0.0198192600000000, 0.0408934300000000 ] - [ 0.0065185100000000, -0.0065185100000000, 0.0047437900000000 ] - [ 0.0068304600000000, -0.0072654000000000, 0.0048396300000000 ] - [ 0.0070010000000000, -0.0071462800000000, 0.0036726000000000 ] - [ 0.0068836100000000, -0.0068836100000000, 0.0033085600000000 ] - [ 0.0070445400000000, -0.0070445400000000, 0.0037343300000000 ] - [ 0.0071462800000000, -0.0070010000000000, 0.0036726000000000 ] - [ -0.0068304600000000, 0.0072654000000000, 0.0048396300000000 ] - [ -0.0065185100000000, 0.0065185100000000, 0.0047437900000000 ] - [ 0.0198192600000000, -0.0198192600000000, 0.0408934300000000 ] - [ -0.0072654000000000, 0.0068304600000000, 0.0048396300000000 ] - [ -0.0071462800000000, 0.0070010000000000, 0.0036726000000000 ] - [ -0.0070445400000000, 0.0070445400000000, 0.0037343300000000 ] - [ -0.0068836100000000, 0.0068836100000000, 0.0033085600000000 ] - [ -0.0070010000000000, 0.0071462800000000, 0.0036726000000000 ] - [ -0.0072207700000000, -0.0072207700000000, -0.0036143800000000 ] - [ -0.0063061500000000, -0.0082394900000000, -0.0052210800000000 ] - [ -0.0082394900000000, -0.0063061500000000, -0.0052210800000000 ] - [ -0.0055453000000000, -0.0055453000000000, -0.0045985100000000 ] - [ -0.0066912600000000, -0.0066912600000000, -0.0047695000000000 ] - [ -0.0070237700000000, -0.0065446700000000, -0.0048328700000000 ] - [ -0.0065446700000000, -0.0070237700000000, -0.0048328700000000 ] - [ -0.0072392500000000, -0.0072392500000000, -0.0048217700000000 ] - [ 0.0073768900000000, 0.0073768900000000, -0.0037101800000000 ] - [ 0.0070647900000000, 0.0066282100000000, -0.0036152400000000 ] - [ 0.0066282100000000, 0.0070647900000000, -0.0036152400000000 ] - [ 0.0328834800000000, 0.0328834800000000, 0.0319607000000000 ] - [ 0.0068518800000000, 0.0068518800000000, -0.0047199900000000 ] - [ 0.0067496700000000, 0.0068949900000000, -0.0047819000000000 ] - [ 0.0068949900000000, 0.0067496700000000, -0.0047819000000000 ] - [ 0.0070125500000000, 0.0070125500000000, -0.0051471200000000 ] - [ 0.0075916300000000, -0.0056467800000000, 0.0032339100000000 ] - [ 0.0066768000000000, -0.0066768000000000, 0.0048419000000000 ] - [ 0.0083482500000000, -0.0083482500000000, 0.0038604200000000 ] - [ 0.0056467800000000, -0.0075916300000000, 0.0032339100000000 ] - [ 0.0068719800000000, -0.0073517600000000, 0.0036213200000000 ] - [ 0.0072050600000000, -0.0072050600000000, 0.0036852800000000 ] - [ 0.0066562600000000, -0.0066562600000000, 0.0036355600000000 ] - [ 0.0073517600000000, -0.0068719800000000, 0.0036213200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1562867500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010420900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010420900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019197800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014540100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010698100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010698100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009791800000000 ] - [ -0.0002880700000000, -0.0002880700000000, 0.0012434300000000 ] - [ 0.0012494600000000, -0.0012494600000000, 0.0012382900000000 ] - [ -0.0012494600000000, 0.0012494600000000, 0.0012382900000000 ] - [ 0.0002880700000000, 0.0002880700000000, 0.0012434300000000 ] - [ 0.0012530000000000, 0.0012530000000000, 0.0012441800000000 ] - [ -0.0002839300000000, 0.0002839300000000, 0.0012387700000000 ] - [ 0.0002839300000000, -0.0002839300000000, 0.0012387700000000 ] - [ -0.0012530000000000, -0.0012530000000000, 0.0012441800000000 ] - [ 0.0015538000000000, -0.0026901600000000, 0.0017404700000000 ] - [ -0.0002586500000000, -0.0001218800000000, -0.0003672000000000 ] - [ -0.0015538000000000, 0.0026901600000000, 0.0017404700000000 ] - [ 0.0002586500000000, 0.0001218800000000, -0.0003672000000000 ] - [ 0.0000351900000000, 0.0000581400000000, 0.0001491000000000 ] - [ -0.0000000100000000, -0.0000005900000000, 0.0001401500000000 ] - [ -0.0000351900000000, -0.0000581400000000, 0.0001491000000000 ] - [ 0.0000000100000000, 0.0000005900000000, 0.0001401500000000 ] - [ -0.0026901600000000, 0.0015538000000000, 0.0017404700000000 ] - [ 0.0026901600000000, -0.0015538000000000, 0.0017404700000000 ] - [ -0.0001218800000000, -0.0002586500000000, -0.0003672000000000 ] - [ 0.0001218800000000, 0.0002586500000000, -0.0003672000000000 ] - [ 0.0000581400000000, 0.0000351900000000, 0.0001491000000000 ] - [ -0.0000581400000000, -0.0000351900000000, 0.0001491000000000 ] - [ -0.0000005900000000, -0.0000000100000000, 0.0001401500000000 ] - [ 0.0000005900000000, 0.0000000100000000, 0.0001401500000000 ] - [ 0.0026878000000000, 0.0015437300000000, 0.0017404100000000 ] - [ -0.0026878000000000, -0.0015437300000000, 0.0017404100000000 ] - [ 0.0001211100000000, -0.0002580000000000, -0.0003655500000000 ] - [ -0.0001211100000000, 0.0002580000000000, -0.0003655500000000 ] - [ -0.0000582200000000, 0.0000358100000000, 0.0001493700000000 ] - [ 0.0000582200000000, -0.0000358100000000, 0.0001493700000000 ] - [ 0.0000003800000000, -0.0000004400000000, 0.0001402700000000 ] - [ -0.0000003800000000, 0.0000004400000000, 0.0001402700000000 ] - [ 0.0015437300000000, 0.0026878000000000, 0.0017404100000000 ] - [ -0.0002580000000000, 0.0001211100000000, -0.0003655500000000 ] - [ -0.0015437300000000, -0.0026878000000000, 0.0017404100000000 ] - [ 0.0002580000000000, -0.0001211100000000, -0.0003655500000000 ] - [ 0.0000358100000000, -0.0000582200000000, 0.0001493700000000 ] - [ -0.0000004400000000, 0.0000003800000000, 0.0001402700000000 ] - [ -0.0000358100000000, 0.0000582200000000, 0.0001493700000000 ] - [ 0.0000004400000000, -0.0000003800000000, 0.0001402700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0072871300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002969000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002969000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001610500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073578100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002971500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002971500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001613100000000 ] - [ -0.0019741500000000, -0.0019741500000000, -0.0034531200000000 ] - [ -0.0019709600000000, 0.0019709600000000, -0.0034453600000000 ] - [ 0.0019709600000000, -0.0019709600000000, -0.0034453600000000 ] - [ 0.0019741500000000, 0.0019741500000000, -0.0034531200000000 ] - [ 0.0000019900000000, 0.0000019900000000, 0.0009733000000000 ] - [ 0.0000023400000000, -0.0000023400000000, 0.0009724800000000 ] - [ -0.0000023400000000, 0.0000023400000000, 0.0009724800000000 ] - [ -0.0000019900000000, -0.0000019900000000, 0.0009733000000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0079609200000000, 0.0075688000000000, 0.0046869000000000 ] - [ 0.0062718400000000, 0.0180460200000000, 0.0101865300000000 ] - [ -0.0069399400000000, 0.0070269200000000, 0.0041489000000000 ] - [ -0.0070102300000000, 0.0070887200000000, 0.0040542800000000 ] - [ -0.0069748500000000, 0.0069843200000000, 0.0042298700000000 ] - [ -0.0069280200000000, 0.0069197400000000, 0.0042259500000000 ] - [ -0.0069370300000000, 0.0069421600000000, 0.0042497100000000 ] - [ -0.0069537400000000, 0.0069284500000000, 0.0042338900000000 ] - [ -0.0023863500000000, -0.0162785900000000, -0.0013222400000000 ] - [ -0.0075990900000000, -0.0073205100000000, -0.0038921700000000 ] - [ -0.0063333200000000, -0.0072325200000000, -0.0044421800000000 ] - [ -0.0071145300000000, -0.0070532600000000, -0.0041942400000000 ] - [ -0.0068534800000000, -0.0069211800000000, -0.0042326900000000 ] - [ -0.0070269800000000, -0.0069781600000000, -0.0042396800000000 ] - [ -0.0069043200000000, -0.0069783900000000, -0.0042097700000000 ] - [ -0.0069783100000000, -0.0069390100000000, -0.0042309200000000 ] - [ 0.0069359100000000, 0.0070083500000000, -0.0043395800000000 ] - [ 0.0069250900000000, 0.0068707100000000, -0.0041090600000000 ] - [ 0.0069880300000000, 0.0069765100000000, -0.0042232100000000 ] - [ 0.0069515600000000, 0.0069004700000000, -0.0042242900000000 ] - [ 0.0069212500000000, 0.0074065400000000, -0.0037557200000000 ] - [ 0.0061358100000000, 0.0070198200000000, -0.0050316500000000 ] - [ 0.0069366800000000, 0.0070025300000000, -0.0041303500000000 ] - [ 0.0069015100000000, 0.0068982200000000, -0.0042775600000000 ] - [ 0.0065944900000000, -0.0068452200000000, 0.0043734400000000 ] - [ 0.0074121200000000, -0.0071943200000000, 0.0042561900000000 ] - [ 0.0068353000000000, -0.0069854900000000, 0.0041752400000000 ] - [ 0.0074779200000000, -0.0068351200000000, 0.0043451900000000 ] - [ 0.0066453300000000, -0.0069664600000000, 0.0042042400000000 ] - [ 0.0071918000000000, -0.0070472500000000, 0.0041225900000000 ] - [ 0.0068603000000000, -0.0069502300000000, 0.0042447000000000 ] - [ 0.0071254700000000, -0.0068812200000000, 0.0041846700000000 ] - [ -0.0064810900000000, 0.0066938600000000, 0.0041952800000000 ] - [ -0.0073006400000000, 0.0070511800000000, 0.0040815200000000 ] - [ -0.0064177700000000, 0.0070566800000000, 0.0041155200000000 ] - [ -0.0070603200000000, 0.0069105600000000, 0.0042798600000000 ] - [ -0.0067054200000000, 0.0068492200000000, 0.0043317300000000 ] - [ -0.0072543200000000, 0.0069243500000000, 0.0042520700000000 ] - [ -0.0067724600000000, 0.0070163100000000, 0.0042689300000000 ] - [ -0.0070370200000000, 0.0069460300000000, 0.0042091900000000 ] - [ -0.0069714700000000, -0.0070265900000000, -0.0043438100000000 ] - [ -0.0069610200000000, -0.0068884600000000, -0.0041139800000000 ] - [ -0.0069442100000000, -0.0069959100000000, -0.0042295400000000 ] - [ -0.0069056900000000, -0.0069189800000000, -0.0042328300000000 ] - [ -0.0077607400000000, -0.0068773100000000, -0.0034238900000000 ] - [ -0.0069670000000000, -0.0064864100000000, -0.0047037300000000 ] - [ -0.0069949300000000, -0.0069974100000000, -0.0041773000000000 ] - [ -0.0069583800000000, -0.0068935100000000, -0.0043246500000000 ] - [ 0.0062983100000000, 0.0065765600000000, -0.0045600200000000 ] - [ 0.0114869900000000, -0.0021449000000000, -0.0070504600000000 ] - [ 0.0067834500000000, 0.0068424200000000, -0.0042609000000000 ] - [ 0.0075540900000000, 0.0066631300000000, -0.0040139300000000 ] - [ 0.0068696300000000, 0.0069182800000000, -0.0042144200000000 ] - [ 0.0070437000000000, 0.0069755600000000, -0.0042209700000000 ] - [ 0.0069176900000000, 0.0069581400000000, -0.0042228000000000 ] - [ 0.0069929100000000, 0.0069188100000000, -0.0042435100000000 ] - [ 0.0207782600000000, 0.0046890600000000, -0.0020314900000000 ] - [ 0.0059418200000000, -0.0063252600000000, 0.0037717200000000 ] - [ 0.0068850100000000, -0.0068074200000000, 0.0043999700000000 ] - [ 0.0069555100000000, -0.0068707700000000, 0.0043047500000000 ] - [ 0.0069684200000000, -0.0069774600000000, 0.0042285400000000 ] - [ 0.0069217200000000, -0.0069129000000000, 0.0042248400000000 ] - [ 0.0069422300000000, -0.0069679100000000, 0.0042214400000000 ] - [ 0.0069582400000000, -0.0069535300000000, 0.0042056100000000 ] - [ -0.0025831000000000, -0.0012574300000000, 0.0015464500000000 ] - [ 0.0003730700000000, 0.0004112600000000, -0.0002585100000000 ] - [ -0.0025843000000000, -0.0012439100000000, -0.0015518400000000 ] - [ 0.0003732500000000, 0.0004103300000000, 0.0002577300000000 ] - [ -0.0002206100000000, 0.0001476300000000, 0.0000353200000000 ] - [ 0.0001304900000000, -0.0000470400000000, -0.0000010400000000 ] - [ -0.0002207900000000, 0.0001481700000000, -0.0000359500000000 ] - [ 0.0001286900000000, -0.0000455800000000, -0.0000007600000000 ] - [ 0.0027922500000000, -0.0025296500000000, -0.0026872900000000 ] - [ 0.0027653000000000, -0.0025398700000000, 0.0026913200000000 ] - [ 0.0001647200000000, 0.0000680700000000, -0.0001206400000000 ] - [ 0.0001641400000000, 0.0000688700000000, 0.0001223500000000 ] - [ 0.0000318800000000, 0.0000094500000000, 0.0000581000000000 ] - [ 0.0000315000000000, 0.0000086900000000, -0.0000586700000000 ] - [ 0.0000340200000000, -0.0000167400000000, -0.0000009600000000 ] - [ 0.0000332400000000, -0.0000174700000000, 0.0000000000000000 ] - [ -0.0389192400000000, -0.0000050300000000, 0.0001930500000000 ] - [ 0.0004260400000000, -0.0000906500000000, -0.0000005700000000 ] - [ -0.0002039700000000, 0.0000899800000000, 0.0000005300000000 ] - [ 0.0000937100000000, 0.0000001900000000, 0.0000002100000000 ] - [ -0.0000198500000000, -0.0000001400000000, 0.0000000000000000 ] - [ 0.0000249400000000, -0.0000100400000000, 0.0000000300000000 ] - [ -0.0000098100000000, 0.0000090200000000, 0.0000003100000000 ] - [ 0.0000008300000000, 0.0000004700000000, -0.0000000200000000 ] - [ 0.0004738700000000, -0.0005514900000000, -0.0003262300000000 ] - [ 0.0004754500000000, 0.0013251200000000, -0.0011604800000000 ] - [ 0.0004734800000000, 0.0013265000000000, 0.0011595700000000 ] - [ 0.0004759200000000, -0.0005493400000000, 0.0003282800000000 ] - [ 0.0000024500000000, -0.0000044900000000, 0.0000068400000000 ] - [ 0.0000017300000000, 0.0000132200000000, -0.0000024100000000 ] - [ 0.0000023700000000, 0.0000125900000000, 0.0000031000000000 ] - [ 0.0000025700000000, -0.0000043800000000, -0.0000065700000000 ] - [ 0.0000566300000000, -0.0000325500000000, -0.0000043100000000 ] - [ -0.0000438800000000, 0.0000325600000000, 0.0000121000000000 ] - [ -0.0000436100000000, 0.0000327400000000, -0.0000114100000000 ] - [ 0.0000573800000000, -0.0000336700000000, 0.0000036400000000 ] - [ 0.0000557600000000, -0.0001156900000000, -0.0001381900000000 ] - [ -0.0000435100000000, 0.0001155200000000, 0.0001148900000000 ] - [ -0.0000441500000000, 0.0001150600000000, -0.0001130900000000 ] - [ 0.0000575900000000, -0.0001160900000000, 0.0001385500000000 ] - [ -0.0000471600000000, -0.0000077400000000, 0.0000025900000000 ] - [ 0.0000340900000000, -0.0000006200000000, -0.0000001100000000 ] - [ -0.0002849000000000, -0.0000372800000000, -0.0000003300000000 ] - [ 0.0000269600000000, 0.0000193900000000, 0.0000001100000000 ] - [ -0.0003338400000000, -0.0000079200000000, -0.0000044700000000 ] - [ 0.0004062900000000, -0.0000373000000000, -0.0000024400000000 ] - [ -0.0000873700000000, -0.0000001900000000, -0.0000000600000000 ] - [ 0.0000678500000000, 0.0000188400000000, -0.0000004000000000 ] - [ -0.0012763000000000, -0.0001119500000000, -0.0002921500000000 ] - [ 0.0005556400000000, -0.0000045200000000, -0.0000743400000000 ] - [ -0.0012708900000000, -0.0001059500000000, 0.0002936200000000 ] - [ 0.0005536200000000, -0.0000016400000000, 0.0000754000000000 ] - [ -0.0000865500000000, 0.0000144300000000, -0.0000086200000000 ] - [ 0.0000425200000000, 0.0000101000000000, -0.0000117800000000 ] - [ -0.0000869400000000, 0.0000136900000000, 0.0000077500000000 ] - [ 0.0000416200000000, 0.0000117100000000, 0.0000110400000000 ] - [ 0.0019343300000000, -0.0000359400000000, 0.0017373200000000 ] - [ 0.0018901500000000, -0.0000350100000000, -0.0017128400000000 ] - [ 0.0000592600000000, 0.0000344300000000, 0.0001399000000000 ] - [ 0.0000597700000000, 0.0000339500000000, -0.0001397300000000 ] - [ -0.0000067100000000, -0.0000309200000000, -0.0002667500000000 ] - [ -0.0000054700000000, -0.0000321300000000, 0.0002635000000000 ] - [ 0.0000158800000000, 0.0000155500000000, -0.0000655600000000 ] - [ 0.0000169500000000, 0.0000160100000000, 0.0000652300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0069222100000000, 0.0062272800000000, 0.0043748500000000 ] - [ -0.0063293200000000, 0.0072230000000000, 0.0048811200000000 ] - [ -0.0071775200000000, 0.0069897700000000, 0.0043934900000000 ] - [ -0.0066472500000000, 0.0062146100000000, 0.0048301400000000 ] - [ -0.0070106200000000, 0.0069361300000000, 0.0041415400000000 ] - [ -0.0069351500000000, 0.0069214900000000, 0.0041450900000000 ] - [ -0.0070734100000000, 0.0069124900000000, 0.0041408900000000 ] - [ -0.0069451500000000, 0.0069191800000000, 0.0041290500000000 ] - [ -0.0066812700000000, -0.0075604000000000, -0.0036125000000000 ] - [ -0.0076681300000000, -0.0072397200000000, -0.0036370200000000 ] - [ -0.0076590900000000, -0.0069629500000000, -0.0040878400000000 ] - [ -0.0068971900000000, -0.0067088500000000, -0.0040715900000000 ] - [ -0.0069641900000000, -0.0069500800000000, -0.0043215300000000 ] - [ -0.0069680700000000, -0.0069424300000000, -0.0043352600000000 ] - [ -0.0069489300000000, -0.0068749200000000, -0.0043249700000000 ] - [ -0.0069757000000000, -0.0068140000000000, -0.0043232000000000 ] - [ 0.0067325500000000, 0.0069589700000000, -0.0042789400000000 ] - [ 0.0070607200000000, 0.0068889300000000, -0.0042996200000000 ] - [ 0.0067562500000000, 0.0070178000000000, -0.0042942600000000 ] - [ 0.0069947000000000, 0.0070136000000000, -0.0042527300000000 ] - [ 0.0067477300000000, 0.0068002200000000, -0.0043560700000000 ] - [ 0.0064499400000000, 0.0071582500000000, -0.0046546100000000 ] - [ 0.0069083600000000, 0.0072237500000000, -0.0040178100000000 ] - [ 0.0070310800000000, 0.0069861700000000, -0.0041955800000000 ] - [ 0.0066637100000000, -0.0069802300000000, 0.0044462800000000 ] - [ 0.0070801900000000, -0.0071484000000000, 0.0041139300000000 ] - [ 0.0068989300000000, -0.0068554400000000, 0.0042697800000000 ] - [ 0.0067322200000000, -0.0074364100000000, 0.0038139300000000 ] - [ 0.0068714900000000, -0.0071297000000000, 0.0041706400000000 ] - [ 0.0069261100000000, -0.0071533000000000, 0.0041863200000000 ] - [ 0.0068731400000000, -0.0068929800000000, 0.0042111500000000 ] - [ 0.0069969700000000, -0.0068242400000000, 0.0041662400000000 ] - [ -0.0070801900000000, 0.0071484000000000, 0.0041139300000000 ] - [ -0.0066637100000000, 0.0069802300000000, 0.0044462800000000 ] - [ -0.0067322200000000, 0.0074364100000000, 0.0038139300000000 ] - [ -0.0068989300000000, 0.0068554400000000, 0.0042697800000000 ] - [ -0.0069261100000000, 0.0071533000000000, 0.0041863200000000 ] - [ -0.0068714900000000, 0.0071297000000000, 0.0041706400000000 ] - [ -0.0069969700000000, 0.0068242400000000, 0.0041662400000000 ] - [ -0.0068731400000000, 0.0068929800000000, 0.0042111500000000 ] - [ -0.0070607200000000, -0.0068889300000000, -0.0042996200000000 ] - [ -0.0067325500000000, -0.0069589700000000, -0.0042789400000000 ] - [ -0.0069947000000000, -0.0070136000000000, -0.0042527300000000 ] - [ -0.0067562500000000, -0.0070178000000000, -0.0042942600000000 ] - [ -0.0064499400000000, -0.0071582500000000, -0.0046546100000000 ] - [ -0.0067477300000000, -0.0068002200000000, -0.0043560700000000 ] - [ -0.0070310800000000, -0.0069861700000000, -0.0041955800000000 ] - [ -0.0069083600000000, -0.0072237500000000, -0.0040178100000000 ] - [ 0.0076681300000000, 0.0072397200000000, -0.0036370200000000 ] - [ 0.0066812700000000, 0.0075604000000000, -0.0036125000000000 ] - [ 0.0068971900000000, 0.0067088500000000, -0.0040715900000000 ] - [ 0.0076590900000000, 0.0069629500000000, -0.0040878400000000 ] - [ 0.0069680700000000, 0.0069424300000000, -0.0043352600000000 ] - [ 0.0069641900000000, 0.0069500800000000, -0.0043215300000000 ] - [ 0.0069757000000000, 0.0068140000000000, -0.0043232000000000 ] - [ 0.0069489300000000, 0.0068749200000000, -0.0043249700000000 ] - [ 0.0063293200000000, -0.0072230000000000, 0.0048811200000000 ] - [ 0.0069222100000000, -0.0062272800000000, 0.0043748500000000 ] - [ 0.0066472500000000, -0.0062146100000000, 0.0048301400000000 ] - [ 0.0071775200000000, -0.0069897700000000, 0.0043934900000000 ] - [ 0.0069351500000000, -0.0069214900000000, 0.0041450900000000 ] - [ 0.0070106200000000, -0.0069361300000000, 0.0041415400000000 ] - [ 0.0069451500000000, -0.0069191800000000, 0.0041290500000000 ] - [ 0.0070734100000000, -0.0069124900000000, 0.0041408900000000 ] - [ -0.0017651300000000, -0.0019033900000000, 0.0017387800000000 ] - [ 0.0002388500000000, 0.0006405600000000, -0.0003640900000000 ] - [ 0.0017651300000000, 0.0019033900000000, 0.0017387800000000 ] - [ -0.0002388500000000, -0.0006405600000000, -0.0003640900000000 ] - [ -0.0000678700000000, 0.0000849300000000, 0.0001502500000000 ] - [ -0.0000708700000000, 0.0001059100000000, 0.0001414100000000 ] - [ 0.0000678700000000, -0.0000849300000000, 0.0001502500000000 ] - [ 0.0000708700000000, -0.0001059100000000, 0.0001414100000000 ] - [ -0.0018937600000000, 0.0017756400000000, 0.0017443600000000 ] - [ 0.0018937600000000, -0.0017756400000000, 0.0017443600000000 ] - [ 0.0006412000000000, -0.0002401600000000, -0.0003659500000000 ] - [ -0.0006412000000000, 0.0002401600000000, -0.0003659500000000 ] - [ 0.0000847100000000, 0.0000682300000000, 0.0001504800000000 ] - [ -0.0000847100000000, -0.0000682300000000, 0.0001504800000000 ] - [ 0.0001059700000000, 0.0000714100000000, 0.0001418300000000 ] - [ -0.0001059700000000, -0.0000714100000000, 0.0001418300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047326700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003218200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003223700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000341100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000622800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000563200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000565400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000781700000000 ] - [ 0.0011596800000000, -0.0003264900000000, -0.0010613900000000 ] - [ 0.0003280300000000, 0.0011607900000000, -0.0010626400000000 ] - [ -0.0003280300000000, -0.0011607900000000, -0.0010626400000000 ] - [ -0.0011596800000000, 0.0003264900000000, -0.0010613900000000 ] - [ 0.0000027500000000, 0.0000065800000000, -0.0000168600000000 ] - [ -0.0000058000000000, 0.0000029000000000, -0.0000164600000000 ] - [ 0.0000058000000000, -0.0000029000000000, -0.0000164600000000 ] - [ -0.0000027500000000, -0.0000065800000000, -0.0000168600000000 ] - [ 0.0001379500000000, 0.0000118500000000, -0.0000399800000000 ] - [ -0.0001131900000000, 0.0000040300000000, -0.0000401800000000 ] - [ 0.0001131900000000, -0.0000040300000000, -0.0000401800000000 ] - [ -0.0001379500000000, -0.0000118500000000, -0.0000399800000000 ] - [ 0.0000036800000000, 0.0001150500000000, -0.0000397200000000 ] - [ -0.0000117300000000, 0.0001381900000000, -0.0000395400000000 ] - [ 0.0000117300000000, -0.0001381900000000, -0.0000395400000000 ] - [ -0.0000036800000000, -0.0001150500000000, -0.0000397200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007461000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000276800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001782600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000440600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007253700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001773200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000286300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000434000000000 ] - [ -0.0007472800000000, 0.0010001100000000, -0.0002147400000000 ] - [ 0.0002265400000000, 0.0002012400000000, -0.0000212500000000 ] - [ 0.0007472800000000, -0.0010001100000000, -0.0002147400000000 ] - [ -0.0002265400000000, -0.0002012400000000, -0.0000212500000000 ] - [ 0.0000276300000000, 0.0000098200000000, 0.0002472800000000 ] - [ -0.0000173000000000, 0.0000108100000000, 0.0000389400000000 ] - [ -0.0000276300000000, -0.0000098200000000, 0.0002472800000000 ] - [ 0.0000173000000000, -0.0000108100000000, 0.0000389400000000 ] - [ 0.0010115200000000, 0.0007477100000000, -0.0002093300000000 ] - [ -0.0010115200000000, -0.0007477100000000, -0.0002093300000000 ] - [ 0.0002046200000000, -0.0002270700000000, -0.0000226200000000 ] - [ -0.0002046200000000, 0.0002270700000000, -0.0000226200000000 ] - [ 0.0000058800000000, -0.0000275200000000, 0.0002469600000000 ] - [ -0.0000058800000000, 0.0000275200000000, 0.0002469600000000 ] - [ 0.0000109300000000, 0.0000157600000000, 0.0000405600000000 ] - [ -0.0000109300000000, -0.0000157600000000, 0.0000405600000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0077380300000000, 0.0066103600000000, 0.0038373400000000 ] - [ -0.0017843600000000, 0.0022988600000000, 0.0007196400000000 ] - [ -0.0076621700000000, 0.0078077800000000, 0.0042880100000000 ] - [ -0.0070122200000000, 0.0060879200000000, 0.0046930800000000 ] - [ -0.0069053400000000, 0.0070876600000000, 0.0042478800000000 ] - [ -0.0069775200000000, 0.0068790600000000, 0.0041822600000000 ] - [ -0.0069699800000000, 0.0069837200000000, 0.0042856600000000 ] - [ -0.0069337400000000, 0.0068260400000000, 0.0041260400000000 ] - [ -0.0039061600000000, -0.0048041900000000, -0.0022378200000000 ] - [ -0.0077785000000000, -0.0071382500000000, -0.0041666200000000 ] - [ -0.0062551400000000, -0.0065025200000000, -0.0046357600000000 ] - [ -0.0073996900000000, -0.0070488600000000, -0.0041160400000000 ] - [ -0.0061708600000000, -0.0072671800000000, -0.0042290200000000 ] - [ -0.0072951200000000, -0.0069124000000000, -0.0041661200000000 ] - [ -0.0067442700000000, -0.0069991100000000, -0.0040759000000000 ] - [ -0.0071548600000000, -0.0070092300000000, -0.0042691900000000 ] - [ 0.0069091600000000, 0.0070062600000000, -0.0042838000000000 ] - [ 0.0069791000000000, 0.0067968900000000, -0.0042198100000000 ] - [ 0.0069521900000000, 0.0070582600000000, -0.0043415100000000 ] - [ 0.0069149900000000, 0.0069008100000000, -0.0041814700000000 ] - [ 0.0122392700000000, 0.0117595100000000, -0.0078427200000000 ] - [ 0.0061489200000000, 0.0072671000000000, -0.0046284800000000 ] - [ 0.0068774900000000, 0.0077993500000000, -0.0037684900000000 ] - [ 0.0062163600000000, 0.0060750500000000, -0.0041756900000000 ] - [ 0.0065910800000000, -0.0069745900000000, 0.0042983000000000 ] - [ 0.0077087200000000, -0.0066116300000000, 0.0042421600000000 ] - [ 0.0067309900000000, -0.0068773400000000, 0.0041958300000000 ] - [ 0.0071372500000000, -0.0068835900000000, 0.0043919400000000 ] - [ 0.0061073600000000, -0.0067471100000000, 0.0043026100000000 ] - [ 0.0099495400000000, -0.0090421100000000, 0.0061657100000000 ] - [ 0.0064862000000000, -0.0068370400000000, 0.0043508000000000 ] - [ 0.0076255200000000, -0.0073760200000000, 0.0038371300000000 ] - [ -0.0067442700000000, 0.0069991100000000, 0.0040759000000000 ] - [ -0.0071548600000000, 0.0070092300000000, 0.0042691900000000 ] - [ -0.0061708600000000, 0.0072671800000000, 0.0042290200000000 ] - [ -0.0072951200000000, 0.0069124000000000, 0.0041661200000000 ] - [ -0.0062551400000000, 0.0065025200000000, 0.0046357600000000 ] - [ -0.0073996900000000, 0.0070488600000000, 0.0041160400000000 ] - [ -0.0039061600000000, 0.0048041900000000, 0.0022378200000000 ] - [ -0.0077785000000000, 0.0071382500000000, 0.0041666200000000 ] - [ -0.0069699800000000, -0.0069837200000000, -0.0042856600000000 ] - [ -0.0069337400000000, -0.0068260400000000, -0.0041260400000000 ] - [ -0.0069053400000000, -0.0070876600000000, -0.0042478800000000 ] - [ -0.0069775200000000, -0.0068790600000000, -0.0041822600000000 ] - [ -0.0076621700000000, -0.0078077800000000, -0.0042880100000000 ] - [ -0.0070122200000000, -0.0060879200000000, -0.0046930800000000 ] - [ -0.0077380300000000, -0.0066103600000000, -0.0038373400000000 ] - [ -0.0017843600000000, -0.0022988600000000, -0.0007196400000000 ] - [ 0.0064862000000000, 0.0068370400000000, -0.0043508000000000 ] - [ 0.0076255200000000, 0.0073760200000000, -0.0038371300000000 ] - [ 0.0061073600000000, 0.0067471100000000, -0.0043026100000000 ] - [ 0.0099495400000000, 0.0090421100000000, -0.0061657100000000 ] - [ 0.0067309900000000, 0.0068773400000000, -0.0041958300000000 ] - [ 0.0071372500000000, 0.0068835900000000, -0.0043919400000000 ] - [ 0.0065910800000000, 0.0069745900000000, -0.0042983000000000 ] - [ 0.0077087200000000, 0.0066116300000000, -0.0042421600000000 ] - [ 0.0068774900000000, -0.0077993500000000, 0.0037684900000000 ] - [ 0.0062163600000000, -0.0060750500000000, 0.0041756900000000 ] - [ 0.0122392700000000, -0.0117595100000000, 0.0078427200000000 ] - [ 0.0061489200000000, -0.0072671000000000, 0.0046284800000000 ] - [ 0.0069521900000000, -0.0070582600000000, 0.0043415100000000 ] - [ 0.0069149900000000, -0.0069008100000000, 0.0041814700000000 ] - [ 0.0069091600000000, -0.0070062600000000, 0.0042838000000000 ] - [ 0.0069791000000000, -0.0067968900000000, 0.0042198100000000 ] - [ -0.0035530100000000, -0.0030154500000000, -0.0000114300000000 ] - [ 0.0007681800000000, 0.0008973500000000, 0.0000029100000000 ] - [ -0.0010161800000000, -0.0002394200000000, 0.0000012000000000 ] - [ 0.0004833400000000, 0.0001581800000000, 0.0000004000000000 ] - [ -0.0035530100000000, 0.0030154500000000, 0.0000114300000000 ] - [ 0.0007681800000000, -0.0008973500000000, -0.0000029100000000 ] - [ -0.0010161800000000, 0.0002394200000000, -0.0000012000000000 ] - [ 0.0004833400000000, -0.0001581800000000, -0.0000004000000000 ] - [ 0.0023541000000000, 0.0023925000000000, 0.0019647900000000 ] - [ 0.0023531300000000, -0.0023785600000000, 0.0019804300000000 ] - [ 0.0023541000000000, -0.0023925000000000, -0.0019647900000000 ] - [ 0.0023531300000000, 0.0023785600000000, -0.0019804300000000 ] - [ 0.0000710600000000, 0.0000074700000000, -0.0000023400000000 ] - [ 0.0000727800000000, -0.0000083900000000, -0.0000021600000000 ] - [ 0.0000710600000000, -0.0000074700000000, 0.0000023400000000 ] - [ 0.0000727800000000, 0.0000083900000000, 0.0000021600000000 ] - [ -0.0012711100000000, 0.0000308300000000, -0.0007465900000000 ] - [ 0.0005552100000000, -0.0000335200000000, 0.0002266100000000 ] - [ -0.0012760100000000, 0.0000393800000000, 0.0007486000000000 ] - [ 0.0005545100000000, -0.0000359200000000, -0.0002273200000000 ] - [ -0.0000867800000000, 0.0000299300000000, 0.0000284600000000 ] - [ 0.0000420900000000, -0.0000161100000000, -0.0000160300000000 ] - [ -0.0000875300000000, 0.0000323100000000, -0.0000275100000000 ] - [ 0.0000427200000000, -0.0000157400000000, 0.0000161200000000 ] - [ 0.0019273100000000, -0.0001082100000000, 0.0010204000000000 ] - [ 0.0018954000000000, -0.0001078300000000, -0.0009948100000000 ] - [ 0.0000576000000000, -0.0000028300000000, 0.0002023200000000 ] - [ 0.0000580200000000, -0.0000019100000000, -0.0002022900000000 ] - [ -0.0000068500000000, 0.0000141100000000, 0.0000061700000000 ] - [ -0.0000048900000000, 0.0000135300000000, -0.0000065500000000 ] - [ 0.0000162300000000, 0.0000117400000000, 0.0000103800000000 ] - [ 0.0000158000000000, 0.0000110100000000, -0.0000105100000000 ] - [ -0.0000068500000000, -0.0000141100000000, -0.0000061700000000 ] - [ -0.0000048900000000, -0.0000135300000000, 0.0000065500000000 ] - [ 0.0000162300000000, -0.0000117400000000, -0.0000103800000000 ] - [ 0.0000158000000000, -0.0000110100000000, 0.0000105100000000 ] - [ 0.0019273100000000, 0.0001082100000000, -0.0010204000000000 ] - [ 0.0018954000000000, 0.0001078300000000, 0.0009948100000000 ] - [ 0.0000576000000000, 0.0000028300000000, -0.0002023200000000 ] - [ 0.0000580200000000, 0.0000019100000000, 0.0002022900000000 ] - [ -0.0000875300000000, -0.0000323100000000, 0.0000275100000000 ] - [ 0.0000427200000000, 0.0000157400000000, -0.0000161200000000 ] - [ -0.0000867800000000, -0.0000299300000000, -0.0000284600000000 ] - [ 0.0000420900000000, 0.0000161100000000, 0.0000160300000000 ] - [ -0.0012760100000000, -0.0000393800000000, -0.0007486000000000 ] - [ 0.0005545100000000, 0.0000359200000000, 0.0002273200000000 ] - [ -0.0012711100000000, -0.0000308300000000, 0.0007465900000000 ] - [ 0.0005552100000000, 0.0000335200000000, -0.0002266100000000 ] - [ -0.0373655600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015308500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009097100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007785200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001094400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000563200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001865600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001003900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002963500000000, 0.0003827000000000, 0.0004982600000000 ] - [ 0.0003013600000000, -0.0003844500000000, -0.0009968500000000 ] - [ 0.0002991100000000, -0.0003854300000000, 0.0009979000000000 ] - [ 0.0003044600000000, 0.0003858500000000, -0.0004993200000000 ] - [ 0.0002991100000000, 0.0003854300000000, -0.0009979000000000 ] - [ 0.0003044600000000, -0.0003858500000000, 0.0004993200000000 ] - [ 0.0002963500000000, -0.0003827000000000, -0.0004982600000000 ] - [ 0.0003013600000000, 0.0003844500000000, 0.0009968500000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0068077900000000, 0.0066456700000000, 0.0053908200000000 ] - [ -0.0098431400000000, 0.0098431400000000, 0.0086328900000000 ] - [ -0.0074547100000000, 0.0074547100000000, 0.0049636300000000 ] - [ -0.0066456700000000, 0.0068077900000000, 0.0053908200000000 ] - [ -0.0068866500000000, 0.0071409800000000, 0.0037208700000000 ] - [ -0.0071747800000000, 0.0071747800000000, 0.0036122900000000 ] - [ -0.0069350200000000, 0.0069350200000000, 0.0037697200000000 ] - [ -0.0071409800000000, 0.0068866500000000, 0.0037208700000000 ] - [ -0.0047815500000000, -0.0047815500000000, 0.0005473400000000 ] - [ -0.0066972000000000, -0.0069737900000000, -0.0041182800000000 ] - [ -0.0069737900000000, -0.0066972000000000, -0.0041182800000000 ] - [ -0.0068267800000000, -0.0068267800000000, -0.0041269500000000 ] - [ -0.0064132100000000, -0.0064132100000000, -0.0055543500000000 ] - [ -0.0069666600000000, -0.0069361600000000, -0.0045140100000000 ] - [ -0.0069361600000000, -0.0069666600000000, -0.0045140100000000 ] - [ -0.0069805000000000, -0.0069805000000000, -0.0043688900000000 ] - [ 0.0067207400000000, 0.0067207400000000, -0.0048416100000000 ] - [ 0.0070103500000000, 0.0067541000000000, -0.0047330600000000 ] - [ 0.0067541000000000, 0.0070103500000000, -0.0047330600000000 ] - [ 0.0069615600000000, 0.0069615600000000, -0.0046845200000000 ] - [ 0.0041227900000000, 0.0041227900000000, 0.0001773000000000 ] - [ 0.0070890200000000, 0.0072486900000000, -0.0030680800000000 ] - [ 0.0072486900000000, 0.0070890200000000, -0.0030680800000000 ] - [ 0.0064340300000000, 0.0064340300000000, -0.0034898400000000 ] - [ 0.0069291800000000, -0.0069600100000000, 0.0039407900000000 ] - [ 0.0074848100000000, -0.0074848100000000, 0.0028939900000000 ] - [ 0.0069156200000000, -0.0069156200000000, 0.0040857900000000 ] - [ 0.0069600100000000, -0.0069291800000000, 0.0039407900000000 ] - [ 0.0071993700000000, -0.0069233600000000, 0.0043351300000000 ] - [ 0.0089903200000000, -0.0089903200000000, 0.0087544200000000 ] - [ 0.0070689400000000, -0.0070689400000000, 0.0043256900000000 ] - [ 0.0069233600000000, -0.0071993700000000, 0.0043351300000000 ] - [ -0.0069600100000000, 0.0069291800000000, 0.0039407900000000 ] - [ -0.0069156200000000, 0.0069156200000000, 0.0040857900000000 ] - [ -0.0074848100000000, 0.0074848100000000, 0.0028939900000000 ] - [ -0.0069291800000000, 0.0069600100000000, 0.0039407900000000 ] - [ -0.0069233600000000, 0.0071993700000000, 0.0043351300000000 ] - [ -0.0070689400000000, 0.0070689400000000, 0.0043256900000000 ] - [ -0.0089903200000000, 0.0089903200000000, 0.0087544200000000 ] - [ -0.0071993700000000, 0.0069233600000000, 0.0043351300000000 ] - [ -0.0069615600000000, -0.0069615600000000, -0.0046845200000000 ] - [ -0.0067541000000000, -0.0070103500000000, -0.0047330600000000 ] - [ -0.0070103500000000, -0.0067541000000000, -0.0047330600000000 ] - [ -0.0067207400000000, -0.0067207400000000, -0.0048416100000000 ] - [ -0.0064340300000000, -0.0064340300000000, -0.0034898400000000 ] - [ -0.0072486900000000, -0.0070890200000000, -0.0030680800000000 ] - [ -0.0070890200000000, -0.0072486900000000, -0.0030680800000000 ] - [ -0.0041227900000000, -0.0041227900000000, 0.0001773000000000 ] - [ 0.0068267800000000, 0.0068267800000000, -0.0041269500000000 ] - [ 0.0069737900000000, 0.0066972000000000, -0.0041182800000000 ] - [ 0.0066972000000000, 0.0069737900000000, -0.0041182800000000 ] - [ 0.0047815500000000, 0.0047815500000000, 0.0005473400000000 ] - [ 0.0069805000000000, 0.0069805000000000, -0.0043688900000000 ] - [ 0.0069361600000000, 0.0069666600000000, -0.0045140100000000 ] - [ 0.0069666600000000, 0.0069361600000000, -0.0045140100000000 ] - [ 0.0064132100000000, 0.0064132100000000, -0.0055543500000000 ] - [ 0.0066456700000000, -0.0068077900000000, 0.0053908200000000 ] - [ 0.0074547100000000, -0.0074547100000000, 0.0049636300000000 ] - [ 0.0098431400000000, -0.0098431400000000, 0.0086328900000000 ] - [ 0.0068077900000000, -0.0066456700000000, 0.0053908200000000 ] - [ 0.0071409800000000, -0.0068866500000000, 0.0037208700000000 ] - [ 0.0069350200000000, -0.0069350200000000, 0.0037697200000000 ] - [ 0.0071747800000000, -0.0071747800000000, 0.0036122900000000 ] - [ 0.0068866500000000, -0.0071409800000000, 0.0037208700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073659900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002966300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002966300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001635200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0072843700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002983500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002983500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001647600000000 ] - [ -0.0013371200000000, -0.0013371200000000, -0.0034600500000000 ] - [ -0.0013293000000000, 0.0013293000000000, -0.0034349800000000 ] - [ 0.0013293000000000, -0.0013293000000000, -0.0034349800000000 ] - [ 0.0013371200000000, 0.0013371200000000, -0.0034600500000000 ] - [ 0.0002120100000000, 0.0002120100000000, 0.0009745600000000 ] - [ 0.0002115600000000, -0.0002115600000000, 0.0009744700000000 ] - [ -0.0002115600000000, 0.0002115600000000, 0.0009744700000000 ] - [ -0.0002120100000000, -0.0002120100000000, 0.0009745600000000 ] - [ -0.0002957500000000, 0.0017273800000000, -0.0002136600000000 ] - [ -0.0000748000000000, 0.0001404500000000, -0.0000203300000000 ] - [ 0.0002957500000000, -0.0017273800000000, -0.0002136600000000 ] - [ 0.0000748000000000, -0.0001404500000000, -0.0000203300000000 ] - [ -0.0000083500000000, -0.0002641500000000, 0.0002462000000000 ] - [ -0.0000115300000000, -0.0000647100000000, 0.0000409800000000 ] - [ 0.0000083500000000, 0.0002641500000000, 0.0002462000000000 ] - [ 0.0000115300000000, 0.0000647100000000, 0.0000409800000000 ] - [ 0.0017273800000000, -0.0002957500000000, -0.0002136600000000 ] - [ -0.0017273800000000, 0.0002957500000000, -0.0002136600000000 ] - [ 0.0001404500000000, -0.0000748000000000, -0.0000203300000000 ] - [ -0.0001404500000000, 0.0000748000000000, -0.0000203300000000 ] - [ -0.0002641500000000, -0.0000083500000000, 0.0002462000000000 ] - [ 0.0002641500000000, 0.0000083500000000, 0.0002462000000000 ] - [ -0.0000647100000000, -0.0000115300000000, 0.0000409800000000 ] - [ 0.0000647100000000, 0.0000115300000000, 0.0000409800000000 ] - [ 0.0002656100000000, -0.0000083000000000, 0.0002466900000000 ] - [ -0.0002656100000000, 0.0000083000000000, 0.0002466900000000 ] - [ 0.0000648000000000, -0.0000115000000000, 0.0000407100000000 ] - [ -0.0000648000000000, 0.0000115000000000, 0.0000407100000000 ] - [ -0.0017226100000000, -0.0002891500000000, -0.0002100600000000 ] - [ 0.0017226100000000, 0.0002891500000000, -0.0002100600000000 ] - [ -0.0001402400000000, -0.0000753900000000, -0.0000198900000000 ] - [ 0.0001402400000000, 0.0000753900000000, -0.0000198900000000 ] - [ -0.0000083000000000, 0.0002656100000000, 0.0002466900000000 ] - [ -0.0000115000000000, 0.0000648000000000, 0.0000407100000000 ] - [ 0.0000083000000000, -0.0002656100000000, 0.0002466900000000 ] - [ 0.0000115000000000, -0.0000648000000000, 0.0000407100000000 ] - [ -0.0002891500000000, -0.0017226100000000, -0.0002100600000000 ] - [ -0.0000753900000000, -0.0001402400000000, -0.0000198900000000 ] - [ 0.0002891500000000, 0.0017226100000000, -0.0002100600000000 ] - [ 0.0000753900000000, 0.0001402400000000, -0.0000198900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0436260600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009992600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009992600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010006000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016260000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006896200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006896200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004298500000000 ] - [ 0.0009984600000000, 0.0009984600000000, 0.0004086900000000 ] - [ -0.0005000200000000, 0.0005000200000000, 0.0004033100000000 ] - [ 0.0005000200000000, -0.0005000200000000, 0.0004033100000000 ] - [ -0.0009984600000000, -0.0009984600000000, 0.0004086900000000 ] - [ -0.0004988600000000, -0.0004988600000000, 0.0004116600000000 ] - [ 0.0009957400000000, -0.0009957400000000, 0.0004065100000000 ] - [ -0.0009957400000000, 0.0009957400000000, 0.0004065100000000 ] - [ 0.0004988600000000, 0.0004988600000000, 0.0004116600000000 ]