# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/72a30144-7e87-4e31-8a6a-fde91fc2078d/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 Cu2WS4 / I-42m (121) / materials id 557373](https://mdr.nims.go.jp/datasets/588d881c-c35a-459a-93f5-7a68e85f64a0) ## 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: - [ -2.678573950000000, 2.678573950000000, 5.070682865000000 ] # a - [ 2.678573950000000, -2.678573950000000, 5.070682865000000 ] # b - [ 2.678573950000000, 2.678573950000000, -5.070682865000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: W # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 183.840000 - symbol: S # 4 coordinates: [ 0.886809530000000, 0.367728150000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.367728150000000, 0.886809530000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.113190470000000, 0.113190470000000, 0.480918620000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.632271850000000, 0.632271850000000, 0.519081380000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.186666490951277, 0.098606048398572 ] # a* - [ 0.186666490951277, 0.000000000000000, 0.098606048398572 ] # b* - [ 0.186666490951277, 0.186666490951277, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.357147900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.357147900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.141365730000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: W # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 183.840000 reduced_to: 5 - symbol: W # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 183.840000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.240459310000000, 0.759540690000000, 0.127268840000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.759540690000000, 0.240459310000000, 0.127268840000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.740459310000000, 0.740459310000000, 0.372731160000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.259540690000000, 0.259540690000000, 0.372731160000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.740459310000000, 0.259540690000000, 0.627268840000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.259540690000000, 0.740459310000000, 0.627268840000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 13 coordinates: [ 0.240459310000000, 0.240459310000000, 0.872731160000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.759540690000000, 0.759540690000000, 0.872731160000000 ] mass: 32.065000 reduced_to: 10supercell: lattice: - [ 10.714295800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.714295800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.282731460000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: W # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 183.840000 reduced_to: 33 - symbol: W # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 183.840000 reduced_to: 33 - symbol: W # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 183.840000 reduced_to: 33 - symbol: W # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 183.840000 reduced_to: 33 - symbol: W # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 183.840000 reduced_to: 33 - symbol: W # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 183.840000 reduced_to: 33 - symbol: W # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 183.840000 reduced_to: 33 - symbol: W # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 183.840000 reduced_to: 33 - symbol: W # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 33 - symbol: W # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 33 - symbol: W # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 33 - symbol: W # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 33 - symbol: W # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 33 - symbol: W # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 33 - symbol: W # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 33 - symbol: W # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 33 - symbol: S # 49 coordinates: [ 0.120229655000000, 0.379770345000000, 0.063634420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.620229655000000, 0.379770345000000, 0.063634420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.120229655000000, 0.879770345000000, 0.063634420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.620229655000000, 0.879770345000000, 0.063634420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.120229655000000, 0.379770345000000, 0.563634420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.620229655000000, 0.379770345000000, 0.563634420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.120229655000000, 0.879770345000000, 0.563634420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.620229655000000, 0.879770345000000, 0.563634420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.379770345000000, 0.120229655000000, 0.063634420000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.879770345000000, 0.120229655000000, 0.063634420000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.379770345000000, 0.620229655000000, 0.063634420000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.879770345000000, 0.620229655000000, 0.063634420000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.379770345000000, 0.120229655000000, 0.563634420000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.879770345000000, 0.120229655000000, 0.563634420000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.379770345000000, 0.620229655000000, 0.563634420000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.879770345000000, 0.620229655000000, 0.563634420000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.370229655000000, 0.370229655000000, 0.186365580000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.870229655000000, 0.370229655000000, 0.186365580000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.370229655000000, 0.870229655000000, 0.186365580000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.870229655000000, 0.870229655000000, 0.186365580000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.370229655000000, 0.370229655000000, 0.686365580000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.870229655000000, 0.370229655000000, 0.686365580000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.370229655000000, 0.870229655000000, 0.686365580000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.870229655000000, 0.870229655000000, 0.686365580000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.129770345000000, 0.129770345000000, 0.186365580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.629770345000000, 0.129770345000000, 0.186365580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.129770345000000, 0.629770345000000, 0.186365580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.629770345000000, 0.629770345000000, 0.186365580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.129770345000000, 0.129770345000000, 0.686365580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.629770345000000, 0.129770345000000, 0.686365580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.129770345000000, 0.629770345000000, 0.686365580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.629770345000000, 0.629770345000000, 0.686365580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.370229655000000, 0.129770345000000, 0.313634420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 82 coordinates: [ 0.870229655000000, 0.129770345000000, 0.313634420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 83 coordinates: [ 0.370229655000000, 0.629770345000000, 0.313634420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 84 coordinates: [ 0.870229655000000, 0.629770345000000, 0.313634420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 85 coordinates: [ 0.370229655000000, 0.129770345000000, 0.813634420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 86 coordinates: [ 0.870229655000000, 0.129770345000000, 0.813634420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 87 coordinates: [ 0.370229655000000, 0.629770345000000, 0.813634420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 88 coordinates: [ 0.870229655000000, 0.629770345000000, 0.813634420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 89 coordinates: [ 0.129770345000000, 0.370229655000000, 0.313634420000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 90 coordinates: [ 0.629770345000000, 0.370229655000000, 0.313634420000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 91 coordinates: [ 0.129770345000000, 0.870229655000000, 0.313634420000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 92 coordinates: [ 0.629770345000000, 0.870229655000000, 0.313634420000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 93 coordinates: [ 0.129770345000000, 0.370229655000000, 0.813634420000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 94 coordinates: [ 0.629770345000000, 0.370229655000000, 0.813634420000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 95 coordinates: [ 0.129770345000000, 0.870229655000000, 0.813634420000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 96 coordinates: [ 0.629770345000000, 0.870229655000000, 0.813634420000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 97 coordinates: [ 0.120229655000000, 0.120229655000000, 0.436365580000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.620229655000000, 0.120229655000000, 0.436365580000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.120229655000000, 0.620229655000000, 0.436365580000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.620229655000000, 0.620229655000000, 0.436365580000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.120229655000000, 0.120229655000000, 0.936365580000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 102 coordinates: [ 0.620229655000000, 0.120229655000000, 0.936365580000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 103 coordinates: [ 0.120229655000000, 0.620229655000000, 0.936365580000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 104 coordinates: [ 0.620229655000000, 0.620229655000000, 0.936365580000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 105 coordinates: [ 0.379770345000000, 0.379770345000000, 0.436365580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.879770345000000, 0.379770345000000, 0.436365580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.379770345000000, 0.879770345000000, 0.436365580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.879770345000000, 0.879770345000000, 0.436365580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.379770345000000, 0.379770345000000, 0.936365580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 110 coordinates: [ 0.879770345000000, 0.379770345000000, 0.936365580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 111 coordinates: [ 0.379770345000000, 0.879770345000000, 0.936365580000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 112 coordinates: [ 0.879770345000000, 0.879770345000000, 0.936365580000000 ] mass: 32.065000 reduced_to: 73born_effective_charge:- # 1 (Cu) - [ 0.414023240000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.317885570000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.225792630000000 ]- # 2 (Cu) - [ -0.317885570000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.414023240000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.225792630000000 ]- # 3 (W) - [ 2.590718240000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.590718240000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.092687800000000 ]- # 4 (S) - [ -0.671713980000000, 0.489504460000000, -0.857805050000000 ] - [ 0.489504460000000, -0.671713980000000, 0.857805050000000 ] - [ -0.386396740000000, 0.386396740000000, -0.386068270000000 ]- # 5 (S) - [ -0.671713980000000, 0.489504460000000, 0.857805050000000 ] - [ 0.489504460000000, -0.671713980000000, -0.857805050000000 ] - [ 0.386396740000000, -0.386396740000000, -0.386068270000000 ]- # 6 (S) - [ -0.671713980000000, -0.489504460000000, 0.857805050000000 ] - [ -0.489504460000000, -0.671713980000000, 0.857805050000000 ] - [ 0.386396740000000, 0.386396740000000, -0.386068270000000 ]- # 7 (S) - [ -0.671713980000000, -0.489504460000000, -0.857805050000000 ] - [ -0.489504460000000, -0.671713980000000, -0.857805050000000 ] - [ -0.386396740000000, -0.386396740000000, -0.386068270000000 ]dielectric_constant: - [ 7.595475430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.595475430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.278585080000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0468620800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004163800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001227900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000273300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000180400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000022200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000076900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000047500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004912300000000, -0.0009336400000000, 0.0002854500000000 ] - [ 0.0004992600000000, 0.0009154600000000, 0.0002939200000000 ] - [ 0.0004912300000000, 0.0009336400000000, -0.0002854500000000 ] - [ 0.0004992600000000, -0.0009154600000000, -0.0002939200000000 ] - [ -0.0000064000000000, -0.0000009000000000, 0.0000003300000000 ] - [ -0.0000064200000000, 0.0000011100000000, 0.0000002200000000 ] - [ -0.0000064000000000, 0.0000009000000000, -0.0000003300000000 ] - [ -0.0000064200000000, -0.0000011100000000, -0.0000002200000000 ] - [ 0.0000064700000000, -0.0000063800000000, 0.0000077400000000 ] - [ 0.0000066900000000, -0.0000066800000000, -0.0000208200000000 ] - [ 0.0000064000000000, -0.0000068000000000, 0.0000206200000000 ] - [ 0.0000065200000000, -0.0000064000000000, -0.0000080400000000 ] - [ 0.0000064000000000, 0.0000068000000000, -0.0000206200000000 ] - [ 0.0000065200000000, 0.0000064000000000, 0.0000080400000000 ] - [ 0.0000064700000000, 0.0000063800000000, -0.0000077400000000 ] - [ 0.0000066900000000, 0.0000066800000000, 0.0000208200000000 ] - [ -0.0000014700000000, -0.0000000600000000, -0.0000008900000000 ] - [ 0.0000096900000000, -0.0000287300000000, 0.0000001600000000 ] - [ -0.0000181100000000, 0.0000288200000000, -0.0000000200000000 ] - [ -0.0000206400000000, 0.0000001000000000, 0.0000000500000000 ] - [ -0.0000014700000000, 0.0000000600000000, 0.0000008900000000 ] - [ 0.0000096900000000, 0.0000287300000000, -0.0000001600000000 ] - [ -0.0000181100000000, -0.0000288200000000, 0.0000000200000000 ] - [ -0.0000206400000000, -0.0000001000000000, -0.0000000500000000 ] - [ -0.0094299200000000, 0.0000645400000000, 0.0063006100000000 ] - [ 0.0003730700000000, -0.0000047700000000, -0.0003197000000000 ] - [ -0.0094299200000000, -0.0000645400000000, -0.0063006100000000 ] - [ 0.0003730700000000, 0.0000047700000000, 0.0003197000000000 ] - [ -0.0000133900000000, 0.0000005100000000, 0.0000030600000000 ] - [ 0.0000027200000000, 0.0000004800000000, -0.0000011400000000 ] - [ -0.0000133900000000, -0.0000005100000000, -0.0000030600000000 ] - [ 0.0000027200000000, -0.0000004800000000, 0.0000011400000000 ] - [ -0.0000282100000000, -0.0000260300000000, 0.0000467300000000 ] - [ -0.0000318900000000, -0.0000261900000000, -0.0000452300000000 ] - [ 0.0001337300000000, 0.0000467500000000, 0.0000272600000000 ] - [ 0.0001353100000000, 0.0000465000000000, -0.0000274900000000 ] - [ -0.0000282100000000, 0.0000260300000000, -0.0000467300000000 ] - [ -0.0000318900000000, 0.0000261900000000, 0.0000452300000000 ] - [ 0.0001337300000000, -0.0000467500000000, -0.0000272600000000 ] - [ 0.0001353100000000, -0.0000465000000000, 0.0000274900000000 ] - [ 0.0162157300000000, 0.0068553200000000, 0.0125625000000000 ] - [ -0.0000598500000000, -0.0001058800000000, 0.0002142700000000 ] - [ 0.0002976000000000, -0.0002636600000000, 0.0001615600000000 ] - [ 0.0001454200000000, -0.0001147800000000, 0.0003644700000000 ] - [ 0.0001751600000000, -0.0001810000000000, 0.0003804700000000 ] - [ 0.0001680600000000, -0.0001773900000000, 0.0003730200000000 ] - [ 0.0001739300000000, -0.0001791700000000, 0.0003783600000000 ] - [ 0.0001689600000000, -0.0001781800000000, 0.0003760000000000 ] - [ -0.0004172900000000, 0.0002501700000000, 0.0005464000000000 ] - [ 0.0155728800000000, 0.0067069200000000, -0.0114344200000000 ] - [ -0.0002057700000000, 0.0002477500000000, 0.0003885100000000 ] - [ -0.0000665200000000, 0.0000975700000000, 0.0005992700000000 ] - [ -0.0001882300000000, 0.0001814700000000, 0.0003808300000000 ] - [ -0.0001809300000000, 0.0001769800000000, 0.0003735600000000 ] - [ -0.0001883300000000, 0.0001794900000000, 0.0003786300000000 ] - [ -0.0001833500000000, 0.0001791700000000, 0.0003770100000000 ] - [ 0.0002672000000000, 0.0001936400000000, -0.0003670700000000 ] - [ 0.0001427700000000, 0.0001223200000000, -0.0003544100000000 ] - [ 0.0001408800000000, 0.0001498400000000, -0.0003347500000000 ] - [ 0.0001085700000000, 0.0001396500000000, -0.0003452700000000 ] - [ 0.0001723500000000, 0.0001603600000000, -0.0003641900000000 ] - [ 0.0001770500000000, 0.0001761600000000, -0.0003617800000000 ] - [ 0.0001392900000000, 0.0001420600000000, -0.0003452100000000 ] - [ 0.0001718900000000, 0.0002149400000000, -0.0004280100000000 ] - [ -0.0002158700000000, -0.0002361400000000, -0.0004042300000000 ] - [ -0.0000909000000000, -0.0001616700000000, -0.0003881100000000 ] - [ -0.0002504600000000, -0.0002167500000000, -0.0004105300000000 ] - [ -0.0002171000000000, -0.0002083800000000, -0.0004218000000000 ] - [ -0.0001807600000000, -0.0001814000000000, -0.0003948000000000 ] - [ -0.0001868600000000, -0.0001963800000000, -0.0003904600000000 ] - [ -0.0001869800000000, -0.0001425900000000, -0.0003275600000000 ] - [ -0.0002189300000000, -0.0002155700000000, -0.0004114400000000 ] - [ 0.0001723500000000, -0.0001603600000000, 0.0003641900000000 ] - [ 0.0001770500000000, -0.0001761600000000, 0.0003617800000000 ] - [ 0.0001392900000000, -0.0001420600000000, 0.0003452100000000 ] - [ 0.0001718900000000, -0.0002149400000000, 0.0004280100000000 ] - [ 0.0002672000000000, -0.0001936400000000, 0.0003670700000000 ] - [ 0.0001427700000000, -0.0001223200000000, 0.0003544100000000 ] - [ 0.0001408800000000, -0.0001498400000000, 0.0003347500000000 ] - [ 0.0001085700000000, -0.0001396500000000, 0.0003452700000000 ] - [ -0.0001807600000000, 0.0001814000000000, 0.0003948000000000 ] - [ -0.0001868600000000, 0.0001963800000000, 0.0003904600000000 ] - [ -0.0001869800000000, 0.0001425900000000, 0.0003275600000000 ] - [ -0.0002189300000000, 0.0002155700000000, 0.0004114400000000 ] - [ -0.0002158700000000, 0.0002361400000000, 0.0004042300000000 ] - [ -0.0000909000000000, 0.0001616700000000, 0.0003881100000000 ] - [ -0.0002504600000000, 0.0002167500000000, 0.0004105300000000 ] - [ -0.0002171000000000, 0.0002083800000000, 0.0004218000000000 ] - [ 0.0001751600000000, 0.0001810000000000, -0.0003804700000000 ] - [ 0.0001680600000000, 0.0001773900000000, -0.0003730200000000 ] - [ 0.0001739300000000, 0.0001791700000000, -0.0003783600000000 ] - [ 0.0001689600000000, 0.0001781800000000, -0.0003760000000000 ] - [ 0.0162157300000000, -0.0068553200000000, -0.0125625000000000 ] - [ -0.0000598500000000, 0.0001058800000000, -0.0002142700000000 ] - [ 0.0002976000000000, 0.0002636600000000, -0.0001615600000000 ] - [ 0.0001454200000000, 0.0001147800000000, -0.0003644700000000 ] - [ -0.0001882300000000, -0.0001814700000000, -0.0003808300000000 ] - [ -0.0001809300000000, -0.0001769800000000, -0.0003735600000000 ] - [ -0.0001883300000000, -0.0001794900000000, -0.0003786300000000 ] - [ -0.0001833500000000, -0.0001791700000000, -0.0003770100000000 ] - [ -0.0004172900000000, -0.0002501700000000, -0.0005464000000000 ] - [ 0.0155728800000000, -0.0067069200000000, 0.0114344200000000 ] - [ -0.0002057700000000, -0.0002477500000000, -0.0003885100000000 ] - [ -0.0000665200000000, -0.0000975700000000, -0.0005992700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1055823700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000361800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0031266600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000123100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000094600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000047200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000033900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000071600000000, 0.0000000000000000 ] - [ -0.0010640800000000, 0.0004978900000000, -0.0004367200000000 ] - [ 0.0010640800000000, 0.0004978900000000, 0.0004367200000000 ] - [ 0.0010634600000000, 0.0004968800000000, -0.0004375400000000 ] - [ -0.0010634600000000, 0.0004968800000000, 0.0004375400000000 ] - [ -0.0000003300000000, -0.0000042100000000, 0.0000012000000000 ] - [ 0.0000003300000000, -0.0000042100000000, -0.0000012000000000 ] - [ 0.0000004100000000, -0.0000043200000000, 0.0000009600000000 ] - [ -0.0000004100000000, -0.0000043200000000, -0.0000009600000000 ] - [ 0.0000067800000000, -0.0000058600000000, -0.0000019300000000 ] - [ 0.0000068600000000, -0.0000062500000000, -0.0000155000000000 ] - [ 0.0000063700000000, -0.0000058800000000, 0.0000154100000000 ] - [ 0.0000063000000000, -0.0000054000000000, 0.0000016700000000 ] - [ -0.0000068600000000, -0.0000062500000000, 0.0000155000000000 ] - [ -0.0000067800000000, -0.0000058600000000, 0.0000019300000000 ] - [ -0.0000063000000000, -0.0000054000000000, -0.0000016700000000 ] - [ -0.0000063700000000, -0.0000058800000000, -0.0000154100000000 ] - [ -0.0000001500000000, 0.0000005300000000, -0.0000003000000000 ] - [ 0.0000062100000000, -0.0000160600000000, -0.0000000800000000 ] - [ -0.0000065500000000, 0.0000122100000000, -0.0000003300000000 ] - [ 0.0000001000000000, -0.0000185100000000, 0.0000001500000000 ] - [ 0.0000001500000000, 0.0000005300000000, 0.0000003000000000 ] - [ -0.0000062100000000, -0.0000160600000000, 0.0000000800000000 ] - [ 0.0000065500000000, 0.0000122100000000, 0.0000003300000000 ] - [ -0.0000001000000000, -0.0000185100000000, -0.0000001500000000 ] - [ 0.0000000000000000, 0.0351655700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002372200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0366206100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002331100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000089400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000011500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000130400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000028700000000, 0.0000000000000000 ] - [ 0.0000284000000000, -0.0000051200000000, 0.0000531500000000 ] - [ 0.0000269200000000, -0.0000063300000000, -0.0000502800000000 ] - [ 0.0000642800000000, 0.0000034200000000, 0.0000371500000000 ] - [ 0.0000606200000000, 0.0000024900000000, -0.0000376200000000 ] - [ -0.0000269200000000, -0.0000063300000000, 0.0000502800000000 ] - [ -0.0000284000000000, -0.0000051200000000, -0.0000531500000000 ] - [ -0.0000606200000000, 0.0000024900000000, 0.0000376200000000 ] - [ -0.0000642800000000, 0.0000034200000000, -0.0000371500000000 ] - [ 0.0118984400000000, 0.0070012600000000, 0.0130555300000000 ] - [ 0.0002202200000000, -0.0001846100000000, 0.0003725100000000 ] - [ -0.0003485400000000, 0.0002234300000000, -0.0004074800000000 ] - [ 0.0000924200000000, -0.0001970400000000, 0.0003514000000000 ] - [ 0.0001766300000000, -0.0001832400000000, 0.0003780000000000 ] - [ 0.0001811300000000, -0.0001828000000000, 0.0003818200000000 ] - [ 0.0001793800000000, -0.0001817800000000, 0.0003806300000000 ] - [ 0.0001809300000000, -0.0001841500000000, 0.0003800900000000 ] - [ -0.0001408800000000, 0.0001691000000000, 0.0003930400000000 ] - [ 0.0110633100000000, 0.0069504200000000, -0.0118287000000000 ] - [ -0.0002662100000000, 0.0001610900000000, 0.0004072400000000 ] - [ -0.0007280100000000, 0.0005896000000000, 0.0011855400000000 ] - [ -0.0001789400000000, 0.0001732600000000, 0.0003799300000000 ] - [ -0.0001802800000000, 0.0001758200000000, 0.0003807400000000 ] - [ -0.0001772800000000, 0.0001739300000000, 0.0003797500000000 ] - [ -0.0001807700000000, 0.0001749100000000, 0.0003812200000000 ] - [ 0.0002190000000000, 0.0001871600000000, -0.0003647000000000 ] - [ 0.0001120000000000, 0.0001780400000000, -0.0003152800000000 ] - [ 0.0001720400000000, 0.0001750400000000, -0.0003799200000000 ] - [ 0.0001375200000000, 0.0001658500000000, -0.0003805000000000 ] - [ 0.0001930000000000, 0.0001933500000000, -0.0003949500000000 ] - [ 0.0001726400000000, 0.0001682200000000, -0.0003777500000000 ] - [ 0.0001994900000000, 0.0001994100000000, -0.0004012300000000 ] - [ 0.0001790200000000, 0.0001541700000000, -0.0003532900000000 ] - [ -0.0002484600000000, -0.0001796100000000, -0.0004455600000000 ] - [ -0.0001388500000000, -0.0001698200000000, -0.0003948800000000 ] - [ -0.0002210800000000, -0.0001910800000000, -0.0003789900000000 ] - [ -0.0001884000000000, -0.0001791700000000, -0.0003758300000000 ] - [ -0.0001869800000000, -0.0001883300000000, -0.0003815800000000 ] - [ -0.0001645500000000, -0.0001650200000000, -0.0003649900000000 ] - [ -0.0001795400000000, -0.0002042100000000, -0.0004066800000000 ] - [ -0.0001612800000000, -0.0001555000000000, -0.0003566100000000 ] - [ 0.0001645500000000, -0.0001650200000000, 0.0003649900000000 ] - [ 0.0001869800000000, -0.0001883300000000, 0.0003815800000000 ] - [ 0.0001612800000000, -0.0001555000000000, 0.0003566100000000 ] - [ 0.0001795400000000, -0.0002042100000000, 0.0004066800000000 ] - [ 0.0001388500000000, -0.0001698200000000, 0.0003948800000000 ] - [ 0.0002484600000000, -0.0001796100000000, 0.0004455600000000 ] - [ 0.0001884000000000, -0.0001791700000000, 0.0003758300000000 ] - [ 0.0002210800000000, -0.0001910800000000, 0.0003789900000000 ] - [ -0.0001726400000000, 0.0001682200000000, 0.0003777500000000 ] - [ -0.0001930000000000, 0.0001933500000000, 0.0003949500000000 ] - [ -0.0001790200000000, 0.0001541700000000, 0.0003532900000000 ] - [ -0.0001994900000000, 0.0001994100000000, 0.0004012300000000 ] - [ -0.0001120000000000, 0.0001780400000000, 0.0003152800000000 ] - [ -0.0002190000000000, 0.0001871600000000, 0.0003647000000000 ] - [ -0.0001375200000000, 0.0001658500000000, 0.0003805000000000 ] - [ -0.0001720400000000, 0.0001750400000000, 0.0003799200000000 ] - [ 0.0001802800000000, 0.0001758200000000, -0.0003807400000000 ] - [ 0.0001789400000000, 0.0001732600000000, -0.0003799300000000 ] - [ 0.0001807700000000, 0.0001749100000000, -0.0003812200000000 ] - [ 0.0001772800000000, 0.0001739300000000, -0.0003797500000000 ] - [ -0.0110633100000000, 0.0069504200000000, 0.0118287000000000 ] - [ 0.0001408800000000, 0.0001691000000000, -0.0003930400000000 ] - [ 0.0007280100000000, 0.0005896000000000, -0.0011855400000000 ] - [ 0.0002662100000000, 0.0001610900000000, -0.0004072400000000 ] - [ -0.0001811300000000, -0.0001828000000000, -0.0003818200000000 ] - [ -0.0001766300000000, -0.0001832400000000, -0.0003780000000000 ] - [ -0.0001809300000000, -0.0001841500000000, -0.0003800900000000 ] - [ -0.0001793800000000, -0.0001817800000000, -0.0003806300000000 ] - [ -0.0002202200000000, -0.0001846100000000, -0.0003725100000000 ] - [ -0.0118984400000000, 0.0070012600000000, -0.0130555300000000 ] - [ -0.0000924200000000, -0.0001970400000000, -0.0003514000000000 ] - [ 0.0003485400000000, 0.0002234300000000, 0.0004074800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0511523300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001210300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001957000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003762800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001175500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000095100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000081200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000070000000000 ] - [ -0.0004376200000000, 0.0002887100000000, -0.0013768900000000 ] - [ -0.0004367500000000, -0.0002907500000000, -0.0013894200000000 ] - [ 0.0004367500000000, 0.0002907500000000, -0.0013894200000000 ] - [ 0.0004376200000000, -0.0002887100000000, -0.0013768900000000 ] - [ 0.0000006000000000, 0.0000001800000000, 0.0000084100000000 ] - [ 0.0000014000000000, -0.0000002000000000, 0.0000085100000000 ] - [ -0.0000014000000000, 0.0000002000000000, 0.0000085100000000 ] - [ -0.0000006000000000, -0.0000001800000000, 0.0000084100000000 ] - [ 0.0000208400000000, -0.0000156100000000, 0.0000041300000000 ] - [ -0.0000076400000000, -0.0000018900000000, 0.0000041000000000 ] - [ 0.0000076400000000, 0.0000018900000000, 0.0000041000000000 ] - [ -0.0000208400000000, 0.0000156100000000, 0.0000041300000000 ] - [ -0.0000081000000000, 0.0000028800000000, 0.0000046400000000 ] - [ 0.0000207200000000, 0.0000167500000000, 0.0000032700000000 ] - [ -0.0000207200000000, -0.0000167500000000, 0.0000032700000000 ] - [ 0.0000081000000000, -0.0000028800000000, 0.0000046400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001366900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000214200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000210900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000197700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001255800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000212700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000215200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000195900000000 ] - [ 0.0059098500000000, 0.0000618400000000, -0.0076763800000000 ] - [ -0.0007259500000000, 0.0000003600000000, 0.0000271800000000 ] - [ -0.0059098500000000, -0.0000618400000000, -0.0076763800000000 ] - [ 0.0007259500000000, -0.0000003600000000, 0.0000271800000000 ] - [ -0.0000024100000000, -0.0000005700000000, 0.0000354800000000 ] - [ -0.0000063000000000, -0.0000001600000000, 0.0000361700000000 ] - [ 0.0000024100000000, 0.0000005700000000, 0.0000354800000000 ] - [ 0.0000063000000000, 0.0000001600000000, 0.0000361700000000 ] - [ -0.0000128200000000, 0.0001134600000000, -0.0000188500000000 ] - [ 0.0000128200000000, -0.0001134600000000, -0.0000188500000000 ] - [ 0.0000113100000000, 0.0000058200000000, -0.0000168600000000 ] - [ -0.0000113100000000, -0.0000058200000000, -0.0000168600000000 ] - [ 0.0000115600000000, 0.0001124600000000, -0.0000181600000000 ] - [ -0.0000115600000000, -0.0001124600000000, -0.0000181600000000 ] - [ -0.0000133000000000, 0.0000064300000000, -0.0000171900000000 ] - [ 0.0000133000000000, -0.0000064300000000, -0.0000171900000000 ] - [ 0.0113922000000000, 0.0076918800000000, 0.0185115600000000 ] - [ -0.0000264500000000, -0.0001541300000000, 0.0002565800000000 ] - [ -0.0002412200000000, -0.0003152500000000, 0.0002688600000000 ] - [ 0.0006304600000000, -0.0001785400000000, 0.0006519000000000 ] - [ 0.0001661000000000, -0.0001676600000000, 0.0003693200000000 ] - [ 0.0001670800000000, -0.0001662500000000, 0.0003655000000000 ] - [ 0.0001681300000000, -0.0001682600000000, 0.0003673900000000 ] - [ 0.0001682000000000, -0.0001680500000000, 0.0003686800000000 ] - [ 0.0000264500000000, 0.0001541300000000, 0.0002565800000000 ] - [ -0.0113922000000000, -0.0076918800000000, 0.0185115600000000 ] - [ -0.0006304600000000, 0.0001785400000000, 0.0006519000000000 ] - [ 0.0002412200000000, 0.0003152500000000, 0.0002688600000000 ] - [ -0.0001670800000000, 0.0001662500000000, 0.0003655000000000 ] - [ -0.0001661000000000, 0.0001676600000000, 0.0003693200000000 ] - [ -0.0001682000000000, 0.0001680500000000, 0.0003686800000000 ] - [ -0.0001681300000000, 0.0001682600000000, 0.0003673900000000 ] - [ 0.0003075900000000, 0.0001684400000000, -0.0002767400000000 ] - [ 0.0001718100000000, 0.0002944700000000, -0.0003225600000000 ] - [ 0.0001634600000000, 0.0001893000000000, -0.0003734200000000 ] - [ 0.0002011000000000, 0.0001742800000000, -0.0003566500000000 ] - [ 0.0002106300000000, 0.0001903300000000, -0.0004043100000000 ] - [ 0.0002019500000000, 0.0001929200000000, -0.0003878800000000 ] - [ 0.0001752100000000, 0.0001846500000000, -0.0003836000000000 ] - [ 0.0001758200000000, 0.0001874700000000, -0.0003791400000000 ] - [ -0.0001718100000000, -0.0002944700000000, -0.0003225600000000 ] - [ -0.0003075900000000, -0.0001684400000000, -0.0002767400000000 ] - [ -0.0002011000000000, -0.0001742800000000, -0.0003566500000000 ] - [ -0.0001634600000000, -0.0001893000000000, -0.0003734200000000 ] - [ -0.0002019500000000, -0.0001929200000000, -0.0003878800000000 ] - [ -0.0002106300000000, -0.0001903300000000, -0.0004043100000000 ] - [ -0.0001758200000000, -0.0001874700000000, -0.0003791400000000 ] - [ -0.0001752100000000, -0.0001846500000000, -0.0003836000000000 ] - [ 0.0001503700000000, -0.0001685900000000, 0.0003526900000000 ] - [ 0.0001567300000000, -0.0001675900000000, 0.0003686700000000 ] - [ 0.0001866200000000, -0.0001759900000000, 0.0003739400000000 ] - [ 0.0001848700000000, -0.0001727500000000, 0.0003794400000000 ] - [ 0.0000535400000000, -0.0001901900000000, 0.0004792600000000 ] - [ 0.0001880200000000, -0.0000653600000000, 0.0004352800000000 ] - [ 0.0001992400000000, -0.0001708300000000, 0.0003852300000000 ] - [ 0.0001590700000000, -0.0001861600000000, 0.0004008700000000 ] - [ -0.0001567300000000, 0.0001675900000000, 0.0003686700000000 ] - [ -0.0001503700000000, 0.0001685900000000, 0.0003526900000000 ] - [ -0.0001848700000000, 0.0001727500000000, 0.0003794400000000 ] - [ -0.0001866200000000, 0.0001759900000000, 0.0003739400000000 ] - [ -0.0001880200000000, 0.0000653600000000, 0.0004352800000000 ] - [ -0.0000535400000000, 0.0001901900000000, 0.0004792600000000 ] - [ -0.0001590700000000, 0.0001861600000000, 0.0004008700000000 ] - [ -0.0001992400000000, 0.0001708300000000, 0.0003852300000000 ] - [ 0.0001954600000000, 0.0001914200000000, -0.0003890800000000 ] - [ 0.0001938500000000, 0.0001943400000000, -0.0003922000000000 ] - [ 0.0001917800000000, 0.0001929700000000, -0.0003900200000000 ] - [ 0.0001922500000000, 0.0001933700000000, -0.0003892300000000 ] - [ -0.0106416200000000, 0.0075324500000000, 0.0174726000000000 ] - [ 0.0003895500000000, 0.0002073700000000, -0.0005024500000000 ] - [ 0.0006054300000000, 0.0000486900000000, -0.0004869700000000 ] - [ -0.0002699800000000, 0.0001830500000000, -0.0001070100000000 ] - [ -0.0001938500000000, -0.0001943400000000, -0.0003922000000000 ] - [ -0.0001954600000000, -0.0001914200000000, -0.0003890800000000 ] - [ -0.0001922500000000, -0.0001933700000000, -0.0003892300000000 ] - [ -0.0001917800000000, -0.0001929700000000, -0.0003900200000000 ] - [ -0.0003895500000000, -0.0002073700000000, -0.0005024500000000 ] - [ 0.0106416200000000, -0.0075324500000000, 0.0174726000000000 ] - [ 0.0002699800000000, -0.0001830500000000, -0.0001070100000000 ] - [ -0.0006054300000000, -0.0000486900000000, -0.0004869700000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0094233200000000, -0.0000525600000000, 0.0059088300000000 ] - [ 0.0003796100000000, -0.0000035500000000, -0.0007261200000000 ] - [ -0.0094233200000000, 0.0000525600000000, -0.0059088300000000 ] - [ 0.0003796100000000, 0.0000035500000000, 0.0007261200000000 ] - [ -0.0000080000000000, 0.0000005100000000, -0.0000022100000000 ] - [ 0.0000098700000000, 0.0000008200000000, -0.0000064200000000 ] - [ -0.0000080000000000, -0.0000005100000000, 0.0000022100000000 ] - [ 0.0000098700000000, -0.0000008200000000, 0.0000064200000000 ] - [ 0.0365715000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0352196000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002309500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002306300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000064800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000072800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000066500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000062900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000239300000000, -0.0000269000000000, -0.0000128400000000 ] - [ -0.0000236100000000, -0.0000277300000000, 0.0000129100000000 ] - [ 0.0001404800000000, -0.0000623000000000, 0.0000129300000000 ] - [ 0.0001419200000000, -0.0000632100000000, -0.0000127600000000 ] - [ -0.0000239300000000, 0.0000269000000000, 0.0000128400000000 ] - [ -0.0000236100000000, 0.0000277300000000, -0.0000129100000000 ] - [ 0.0001404800000000, 0.0000623000000000, -0.0000129300000000 ] - [ 0.0001419200000000, 0.0000632100000000, 0.0000127600000000 ] - [ -0.0000014200000000, 0.0000265600000000, -0.0001128900000000 ] - [ 0.0000066200000000, -0.0000463100000000, -0.0000059000000000 ] - [ -0.0000009600000000, 0.0000257600000000, 0.0001124500000000 ] - [ 0.0000066000000000, -0.0000468200000000, 0.0000068000000000 ] - [ -0.0000009600000000, -0.0000257600000000, -0.0001124500000000 ] - [ 0.0000066000000000, 0.0000468200000000, -0.0000068000000000 ] - [ -0.0000014200000000, -0.0000265600000000, 0.0001128900000000 ] - [ 0.0000066200000000, 0.0000463100000000, 0.0000059000000000 ] - [ -0.3492866200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0097439400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0035751100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000363700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000010100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000732200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000502600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000003000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004118900000000, -0.0002719500000000, 0.0001772800000000 ] - [ 0.0004189000000000, 0.0002740500000000, -0.0006366900000000 ] - [ 0.0004130200000000, 0.0002677900000000, 0.0006354600000000 ] - [ 0.0004161600000000, -0.0002696800000000, -0.0001729000000000 ] - [ 0.0004130200000000, -0.0002677900000000, -0.0006354600000000 ] - [ 0.0004161600000000, 0.0002696800000000, 0.0001729000000000 ] - [ 0.0004118900000000, 0.0002719500000000, -0.0001772800000000 ] - [ 0.0004189000000000, -0.0002740500000000, 0.0006366900000000 ] - [ 0.0010641000000000, 0.0004828600000000, 0.0002439800000000 ] - [ 0.0002811300000000, -0.0000880500000000, 0.0002616100000000 ] - [ 0.0698215600000000, -0.0468792600000000, 0.0499792000000000 ] - [ 0.0005645900000000, 0.0002580000000000, -0.0004465300000000 ] - [ 0.0001847800000000, -0.0001867000000000, 0.0003911400000000 ] - [ 0.0001637500000000, -0.0001806500000000, 0.0003743800000000 ] - [ 0.0001785100000000, -0.0001732200000000, 0.0003865900000000 ] - [ 0.0001550600000000, -0.0001654700000000, 0.0003640700000000 ] - [ 0.0002401300000000, 0.0006013700000000, 0.0012095300000000 ] - [ 0.0682577700000000, -0.0448636200000000, -0.0475545900000000 ] - [ -0.0000712000000000, 0.0002629400000000, 0.0005060900000000 ] - [ 0.0007224000000000, 0.0008513000000000, 0.0005086000000000 ] - [ -0.0001917200000000, 0.0001868700000000, 0.0003973300000000 ] - [ -0.0001692100000000, 0.0001779400000000, 0.0003748200000000 ] - [ -0.0001818500000000, 0.0001726400000000, 0.0003879100000000 ] - [ -0.0001616400000000, 0.0001657600000000, 0.0003722100000000 ] - [ 0.0002039500000000, 0.0001742700000000, -0.0004449900000000 ] - [ -0.0002301300000000, 0.0000505900000000, -0.0000082600000000 ] - [ 0.0003051600000000, 0.0001688900000000, -0.0002659900000000 ] - [ 0.0000070000000000, 0.0004985700000000, -0.0005917500000000 ] - [ 0.0000000400000000, 0.0001094100000000, -0.0001534400000000 ] - [ 0.0000275900000000, 0.0001502500000000, -0.0004059400000000 ] - [ 0.0001403800000000, 0.0000419600000000, -0.0003756400000000 ] - [ 0.0002279300000000, 0.0002578500000000, -0.0003911200000000 ] - [ -0.0003467000000000, 0.0001458700000000, -0.0001792100000000 ] - [ -0.0000413500000000, -0.0001823400000000, -0.0005032900000000 ] - [ -0.0005761300000000, -0.0002944500000000, -0.0007549800000000 ] - [ -0.0001484900000000, -0.0001787900000000, -0.0003238500000000 ] - [ -0.0001212900000000, -0.0000909900000000, -0.0003724600000000 ] - [ -0.0002088600000000, -0.0003085800000000, -0.0003907200000000 ] - [ -0.0003217000000000, -0.0001988200000000, -0.0003579200000000 ] - [ -0.0003492600000000, -0.0002402100000000, -0.0006133700000000 ] - [ 0.0001403800000000, -0.0000419600000000, 0.0003756400000000 ] - [ 0.0002279300000000, -0.0002578500000000, 0.0003911200000000 ] - [ 0.0000000400000000, -0.0001094100000000, 0.0001534400000000 ] - [ 0.0000275900000000, -0.0001502500000000, 0.0004059400000000 ] - [ 0.0003051600000000, -0.0001688900000000, 0.0002659900000000 ] - [ 0.0000070000000000, -0.0004985700000000, 0.0005917500000000 ] - [ 0.0002039500000000, -0.0001742700000000, 0.0004449900000000 ] - [ -0.0002301300000000, -0.0000505900000000, 0.0000082600000000 ] - [ -0.0003217000000000, 0.0001988200000000, 0.0003579200000000 ] - [ -0.0003492600000000, 0.0002402100000000, 0.0006133700000000 ] - [ -0.0001212900000000, 0.0000909900000000, 0.0003724600000000 ] - [ -0.0002088600000000, 0.0003085800000000, 0.0003907200000000 ] - [ -0.0005761300000000, 0.0002944500000000, 0.0007549800000000 ] - [ -0.0001484900000000, 0.0001787900000000, 0.0003238500000000 ] - [ -0.0003467000000000, -0.0001458700000000, 0.0001792100000000 ] - [ -0.0000413500000000, 0.0001823400000000, 0.0005032900000000 ] - [ 0.0001785100000000, 0.0001732200000000, -0.0003865900000000 ] - [ 0.0001550600000000, 0.0001654700000000, -0.0003640700000000 ] - [ 0.0001847800000000, 0.0001867000000000, -0.0003911400000000 ] - [ 0.0001637500000000, 0.0001806500000000, -0.0003743800000000 ] - [ 0.0698215600000000, 0.0468792600000000, -0.0499792000000000 ] - [ 0.0005645900000000, -0.0002580000000000, 0.0004465300000000 ] - [ 0.0010641000000000, -0.0004828600000000, -0.0002439800000000 ] - [ 0.0002811300000000, 0.0000880500000000, -0.0002616100000000 ] - [ -0.0001818500000000, -0.0001726400000000, -0.0003879100000000 ] - [ -0.0001616400000000, -0.0001657600000000, -0.0003722100000000 ] - [ -0.0001917200000000, -0.0001868700000000, -0.0003973300000000 ] - [ -0.0001692100000000, -0.0001779400000000, -0.0003748200000000 ] - [ -0.0000712000000000, -0.0002629400000000, -0.0005060900000000 ] - [ 0.0007224000000000, -0.0008513000000000, -0.0005086000000000 ] - [ 0.0002401300000000, -0.0006013700000000, -0.0012095300000000 ] - [ 0.0682577700000000, 0.0448636200000000, 0.0475545900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0062997800000000, -0.0000579900000000, -0.0076775200000000 ] - [ -0.0003196400000000, 0.0000004300000000, 0.0000262400000000 ] - [ -0.0062997800000000, 0.0000579900000000, -0.0076775200000000 ] - [ 0.0003196400000000, -0.0000004300000000, 0.0000262400000000 ] - [ 0.0000030600000000, -0.0000000800000000, 0.0000340000000000 ] - [ -0.0000010800000000, -0.0000000800000000, 0.0000348900000000 ] - [ -0.0000030600000000, 0.0000000800000000, 0.0000340000000000 ] - [ 0.0000010800000000, 0.0000000800000000, 0.0000348900000000 ] - [ -0.0000579900000000, 0.0062997800000000, -0.0076775200000000 ] - [ 0.0000579900000000, -0.0062997800000000, -0.0076775200000000 ] - [ 0.0000004300000000, -0.0003196400000000, 0.0000262400000000 ] - [ -0.0000004300000000, 0.0003196400000000, 0.0000262400000000 ] - [ -0.0000000800000000, 0.0000030600000000, 0.0000340000000000 ] - [ 0.0000000800000000, -0.0000030600000000, 0.0000340000000000 ] - [ -0.0000000800000000, -0.0000010800000000, 0.0000348900000000 ] - [ 0.0000000800000000, 0.0000010800000000, 0.0000348900000000 ] - [ 0.0000460300000000, -0.0000515600000000, -0.0000206300000000 ] - [ -0.0000460300000000, 0.0000515600000000, -0.0000206300000000 ] - [ 0.0000273300000000, -0.0000375500000000, -0.0000183600000000 ] - [ -0.0000273300000000, 0.0000375500000000, -0.0000183600000000 ] - [ -0.0000458100000000, -0.0000517000000000, -0.0000186500000000 ] - [ 0.0000458100000000, 0.0000517000000000, -0.0000186500000000 ] - [ -0.0000277700000000, -0.0000374600000000, -0.0000187800000000 ] - [ 0.0000277700000000, 0.0000374600000000, -0.0000187800000000 ] - [ -0.0000515600000000, 0.0000460300000000, -0.0000206300000000 ] - [ -0.0000375500000000, 0.0000273300000000, -0.0000183600000000 ] - [ 0.0000515600000000, -0.0000460300000000, -0.0000206300000000 ] - [ 0.0000375500000000, -0.0000273300000000, -0.0000183600000000 ] - [ -0.0000517000000000, -0.0000458100000000, -0.0000186500000000 ] - [ -0.0000374600000000, -0.0000277700000000, -0.0000187800000000 ] - [ 0.0000517000000000, 0.0000458100000000, -0.0000186500000000 ] - [ 0.0000374600000000, 0.0000277700000000, -0.0000187800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2754908500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053539500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053539500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014485600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001621300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001967000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001967000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001762000000000 ] - [ 0.0006400400000000, 0.0006400400000000, 0.0003961100000000 ] - [ -0.0001759100000000, 0.0001759100000000, 0.0003941200000000 ] - [ 0.0001759100000000, -0.0001759100000000, 0.0003941200000000 ] - [ -0.0006400400000000, -0.0006400400000000, 0.0003961100000000 ] - [ -0.0001751600000000, -0.0001751600000000, 0.0003965400000000 ] - [ 0.0006330600000000, -0.0006330600000000, 0.0003946000000000 ] - [ -0.0006330600000000, 0.0006330600000000, 0.0003946000000000 ] - [ 0.0001751600000000, 0.0001751600000000, 0.0003965400000000 ] - [ -0.0000033000000000, 0.0021819100000000, 0.0008711000000000 ] - [ 0.0003868200000000, -0.0003868200000000, 0.0008348500000000 ] - [ 0.0539703900000000, -0.0539703900000000, 0.0725858600000000 ] - [ -0.0021819100000000, 0.0000033000000000, 0.0008711000000000 ] - [ 0.0001186300000000, -0.0001154200000000, 0.0003130700000000 ] - [ 0.0001170400000000, -0.0001170400000000, 0.0003167900000000 ] - [ 0.0001223300000000, -0.0001223300000000, 0.0003236300000000 ] - [ 0.0001154200000000, -0.0001186300000000, 0.0003130700000000 ] - [ 0.0021819100000000, -0.0000033000000000, 0.0008711000000000 ] - [ -0.0539703900000000, 0.0539703900000000, 0.0725858600000000 ] - [ -0.0003868200000000, 0.0003868200000000, 0.0008348500000000 ] - [ 0.0000033000000000, -0.0021819100000000, 0.0008711000000000 ] - [ -0.0001154200000000, 0.0001186300000000, 0.0003130700000000 ] - [ -0.0001223300000000, 0.0001223300000000, 0.0003236300000000 ] - [ -0.0001170400000000, 0.0001170400000000, 0.0003167900000000 ] - [ -0.0001186300000000, 0.0001154200000000, 0.0003130700000000 ] - [ 0.0000214400000000, 0.0000214400000000, -0.0001824300000000 ] - [ 0.0002009600000000, 0.0002310900000000, -0.0003785100000000 ] - [ 0.0002310900000000, 0.0002009600000000, -0.0003785100000000 ] - [ 0.0000524900000000, 0.0000524900000000, 0.0001166500000000 ] - [ 0.0002504100000000, 0.0002504100000000, -0.0004514100000000 ] - [ 0.0002441200000000, 0.0003794000000000, -0.0005323900000000 ] - [ 0.0003794000000000, 0.0002441200000000, -0.0005323900000000 ] - [ 0.0001913400000000, 0.0001913400000000, -0.0002900100000000 ] - [ -0.0000524900000000, -0.0000524900000000, 0.0001166500000000 ] - [ -0.0002310900000000, -0.0002009600000000, -0.0003785100000000 ] - [ -0.0002009600000000, -0.0002310900000000, -0.0003785100000000 ] - [ -0.0000214400000000, -0.0000214400000000, -0.0001824300000000 ] - [ -0.0001913400000000, -0.0001913400000000, -0.0002900100000000 ] - [ -0.0003794000000000, -0.0002441200000000, -0.0005323900000000 ] - [ -0.0002441200000000, -0.0003794000000000, -0.0005323900000000 ] - [ -0.0002504100000000, -0.0002504100000000, -0.0004514100000000 ] - [ -0.0000211600000000, -0.0001147800000000, 0.0002223400000000 ] - [ 0.0001679200000000, -0.0001679200000000, 0.0004667600000000 ] - [ 0.0001087800000000, -0.0001087800000000, 0.0003044600000000 ] - [ 0.0001147800000000, 0.0000211600000000, 0.0002223400000000 ] - [ 0.0001258300000000, -0.0001559000000000, 0.0003781700000000 ] - [ 0.0003108500000000, -0.0003108500000000, 0.0008748400000000 ] - [ 0.0003366900000000, -0.0003366900000000, 0.0005719500000000 ] - [ 0.0001559000000000, -0.0001258300000000, 0.0003781700000000 ] - [ -0.0001147800000000, -0.0000211600000000, 0.0002223400000000 ] - [ -0.0001087800000000, 0.0001087800000000, 0.0003044600000000 ] - [ -0.0001679200000000, 0.0001679200000000, 0.0004667600000000 ] - [ 0.0000211600000000, 0.0001147800000000, 0.0002223400000000 ] - [ -0.0001559000000000, 0.0001258300000000, 0.0003781700000000 ] - [ -0.0003366900000000, 0.0003366900000000, 0.0005719500000000 ] - [ -0.0003108500000000, 0.0003108500000000, 0.0008748400000000 ] - [ -0.0001258300000000, 0.0001559000000000, 0.0003781700000000 ] - [ 0.0002360600000000, 0.0002360600000000, -0.0004316300000000 ] - [ 0.0002415800000000, 0.0002410600000000, -0.0004417300000000 ] - [ 0.0002410600000000, 0.0002415800000000, -0.0004417300000000 ] - [ 0.0002413900000000, 0.0002413900000000, -0.0004360000000000 ] - [ -0.0519580900000000, -0.0519580900000000, 0.0706822200000000 ] - [ 0.0025541900000000, 0.0003575500000000, 0.0001267400000000 ] - [ 0.0003575500000000, 0.0025541900000000, 0.0001267400000000 ] - [ -0.0000249100000000, -0.0000249100000000, 0.0000820000000000 ] - [ -0.0002413900000000, -0.0002413900000000, -0.0004360000000000 ] - [ -0.0002410600000000, -0.0002415800000000, -0.0004417300000000 ] - [ -0.0002415800000000, -0.0002410600000000, -0.0004417300000000 ] - [ -0.0002360600000000, -0.0002360600000000, -0.0004316300000000 ] - [ 0.0000249100000000, 0.0000249100000000, 0.0000820000000000 ] - [ -0.0003575500000000, -0.0025541900000000, 0.0001267400000000 ] - [ -0.0025541900000000, -0.0003575500000000, 0.0001267400000000 ] - [ 0.0519580900000000, 0.0519580900000000, 0.0706822200000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0157623300000000, 0.0112744700000000, 0.0108227600000000 ] - [ -0.0002310700000000, 0.0000401000000000, -0.0002095600000000 ] - [ 0.0001208700000000, -0.0005324600000000, -0.0004215100000000 ] - [ -0.0000223800000000, -0.0000871600000000, 0.0004510500000000 ] - [ 0.0000035500000000, -0.0000011900000000, -0.0000144900000000 ] - [ -0.0000037400000000, 0.0000020700000000, -0.0000137000000000 ] - [ 0.0000018900000000, -0.0000015100000000, -0.0000122000000000 ] - [ -0.0000033500000000, 0.0000010300000000, -0.0000118000000000 ] - [ -0.0000036600000000, 0.0000716800000000, -0.0000262400000000 ] - [ -0.0000144800000000, 0.0000650400000000, -0.0000035600000000 ] - [ 0.0071726100000000, 0.0070646800000000, -0.0078761900000000 ] - [ 0.0004156300000000, -0.0000809000000000, 0.0001291100000000 ] - [ -0.0000009100000000, 0.0000019700000000, -0.0000138800000000 ] - [ -0.0000006300000000, 0.0000011500000000, -0.0000127200000000 ] - [ 0.0000008900000000, -0.0000021400000000, -0.0000120900000000 ] - [ 0.0000002900000000, -0.0000002700000000, -0.0000121600000000 ] - [ -0.0000654300000000, 0.0000417200000000, -0.0000214400000000 ] - [ -0.0000317900000000, 0.0000079900000000, 0.0000192300000000 ] - [ -0.0000304100000000, 0.0000683700000000, 0.0000090400000000 ] - [ 0.0000937400000000, -0.0000393300000000, -0.0001258300000000 ] - [ -0.0000014000000000, 0.0000004600000000, 0.0000051300000000 ] - [ -0.0000332400000000, -0.0000195200000000, 0.0000047000000000 ] - [ 0.0000040400000000, 0.0000072900000000, -0.0000232700000000 ] - [ -0.0000006300000000, -0.0000140000000000, -0.0000297500000000 ] - [ 0.0000056500000000, 0.0000563500000000, -0.0001136300000000 ] - [ -0.0000098400000000, 0.0000384800000000, 0.0000068900000000 ] - [ 0.0000130500000000, -0.0000160800000000, 0.0000108200000000 ] - [ 0.0000014200000000, 0.0000293900000000, -0.0000092700000000 ] - [ -0.0000050700000000, 0.0000028700000000, -0.0000129500000000 ] - [ -0.0000218500000000, -0.0000360300000000, -0.0000078200000000 ] - [ 0.0000188300000000, 0.0000181100000000, -0.0000114900000000 ] - [ 0.0000256200000000, 0.0000365700000000, -0.0000045300000000 ] - [ 0.0009029600000000, 0.0004173300000000, -0.0001796200000000 ] - [ 0.0001056000000000, 0.0000867700000000, 0.0002063900000000 ] - [ 0.0685463300000000, -0.0452295600000000, 0.0522344900000000 ] - [ 0.0004232300000000, 0.0006681100000000, -0.0023725000000000 ] - [ 0.0000116400000000, 0.0000096100000000, -0.0000609900000000 ] - [ -0.0000090700000000, -0.0000035800000000, -0.0000618800000000 ] - [ 0.0000051500000000, 0.0000036600000000, -0.0000566100000000 ] - [ -0.0000189300000000, -0.0000112700000000, -0.0000634400000000 ] - [ -0.0001699300000000, -0.0003232400000000, 0.0001312300000000 ] - [ 0.0001300000000000, 0.0001180000000000, -0.0000502200000000 ] - [ -0.0004061100000000, 0.0000060500000000, -0.0000225800000000 ] - [ 0.0000276400000000, 0.0000026200000000, 0.0001573600000000 ] - [ 0.0000521100000000, -0.0000840000000000, -0.0000120400000000 ] - [ -0.0000341000000000, 0.0000260400000000, -0.0002004800000000 ] - [ -0.0001460500000000, 0.0001334100000000, -0.0000641600000000 ] - [ -0.0001742100000000, 0.0000643000000000, -0.0000708200000000 ] - [ -0.1035790500000000, 0.0263934200000000, -0.0556316800000000 ] - [ -0.0000041100000000, -0.0003333100000000, 0.0005825900000000 ] - [ 0.0003521000000000, -0.0003299000000000, 0.0006971100000000 ] - [ 0.0001895100000000, 0.0000476900000000, 0.0003644000000000 ] - [ 0.0001953600000000, -0.0001966300000000, 0.0003954500000000 ] - [ 0.0002029100000000, -0.0001991000000000, 0.0004023400000000 ] - [ 0.0001975000000000, -0.0001992800000000, 0.0003979300000000 ] - [ 0.0002002000000000, -0.0002001400000000, 0.0004031200000000 ] - [ -0.0002141800000000, 0.0001614100000000, 0.0002147700000000 ] - [ 0.0011604200000000, 0.0022825400000000, 0.0001752500000000 ] - [ 0.0025596400000000, 0.0023033800000000, 0.0000732600000000 ] - [ 0.0036460900000000, -0.0042352100000000, -0.0014952000000000 ] - [ -0.0001961900000000, 0.0001966100000000, 0.0003948800000000 ] - [ -0.0001989500000000, 0.0001996700000000, 0.0004015800000000 ] - [ -0.0001951300000000, 0.0001995400000000, 0.0003986200000000 ] - [ -0.0001985800000000, 0.0001979300000000, 0.0003998600000000 ] - [ 0.0004911800000000, 0.0001239800000000, -0.0000544400000000 ] - [ 0.0004879400000000, -0.0000808800000000, -0.0005974900000000 ] - [ 0.0002414900000000, 0.0002192200000000, -0.0005161600000000 ] - [ 0.0002414500000000, 0.0001921300000000, -0.0004108300000000 ] - [ 0.0001630800000000, 0.0001765500000000, -0.0003575200000000 ] - [ 0.0001631200000000, 0.0001453800000000, -0.0003916400000000 ] - [ 0.0001750500000000, 0.0001367500000000, -0.0003512700000000 ] - [ 0.0001751000000000, 0.0001330100000000, -0.0003302600000000 ] - [ 0.0001433900000000, 0.0000877700000000, -0.0002518600000000 ] - [ -0.0002394400000000, -0.0001920900000000, -0.0003933100000000 ] - [ 0.0001414600000000, -0.0001262500000000, -0.0001424900000000 ] - [ -0.0002392600000000, -0.0002182700000000, -0.0004374100000000 ] - [ -0.0001565900000000, -0.0001452600000000, -0.0003589800000000 ] - [ -0.0001406700000000, -0.0001329800000000, -0.0003170300000000 ] - [ -0.0001568300000000, -0.0001765400000000, -0.0003872400000000 ] - [ -0.0001403500000000, -0.0001364900000000, -0.0003426400000000 ] - [ 0.0002345300000000, -0.0002094100000000, 0.0004880000000000 ] - [ 0.0002044600000000, -0.0002138600000000, 0.0003710700000000 ] - [ 0.0002711200000000, -0.0003437500000000, 0.0004251700000000 ] - [ 0.0001580400000000, -0.0001333700000000, 0.0003585400000000 ] - [ 0.0001570500000000, -0.0001345500000000, 0.0003541600000000 ] - [ 0.0002706600000000, -0.0002157000000000, 0.0004903900000000 ] - [ 0.0002042600000000, -0.0003430900000000, 0.0005375100000000 ] - [ 0.0002339100000000, -0.0002097500000000, 0.0003996500000000 ] - [ -0.0001625800000000, 0.0002132500000000, 0.0003276300000000 ] - [ -0.0001879900000000, 0.0001990700000000, 0.0003836800000000 ] - [ -0.0001496000000000, 0.0002260600000000, 0.0004197200000000 ] - [ -0.0001371300000000, 0.0001544600000000, 0.0003148300000000 ] - [ -0.0001624300000000, 0.0002136500000000, 0.0003964100000000 ] - [ -0.0001872700000000, 0.0002265600000000, 0.0004351600000000 ] - [ -0.0001489400000000, 0.0001998900000000, 0.0003203900000000 ] - [ -0.0001367100000000, 0.0001557600000000, 0.0003345500000000 ] - [ 0.0001477900000000, 0.0001487500000000, -0.0003475200000000 ] - [ 0.0001563300000000, 0.0001559200000000, -0.0003590900000000 ] - [ 0.0001510600000000, 0.0001556500000000, -0.0003549800000000 ] - [ 0.0001639700000000, 0.0001600100000000, -0.0003624900000000 ] - [ -0.0009602700000000, -0.0002230900000000, -0.0000148800000000 ] - [ 0.0000436300000000, 0.0003302300000000, -0.0004961900000000 ] - [ -0.0081283900000000, -0.0004935000000000, -0.0009092500000000 ] - [ 0.0006061700000000, 0.0003638300000000, -0.0006819300000000 ] - [ -0.0001432600000000, -0.0001490800000000, -0.0003450100000000 ] - [ -0.0001583800000000, -0.0001554700000000, -0.0003597400000000 ] - [ -0.0001481300000000, -0.0001555800000000, -0.0003519400000000 ] - [ -0.0001581400000000, -0.0001605000000000, -0.0003597200000000 ] - [ 0.0048483100000000, 0.0002271300000000, -0.0025747400000000 ] - [ 0.0060541600000000, 0.0005250100000000, 0.0078094600000000 ] - [ -0.0002119600000000, -0.0003303500000000, -0.0004858100000000 ] - [ -0.0005987100000000, -0.0003622300000000, -0.0006695200000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0160386400000000, -0.0116865700000000, -0.0112089400000000 ] - [ 0.0002333200000000, -0.0000394500000000, 0.0002061700000000 ] - [ -0.0001220700000000, 0.0005448500000000, 0.0004244600000000 ] - [ 0.0000251100000000, 0.0000871300000000, -0.0004489100000000 ] - [ -0.0000033100000000, 0.0000013200000000, 0.0000146600000000 ] - [ 0.0000038900000000, -0.0000019200000000, 0.0000135400000000 ] - [ -0.0000012500000000, 0.0000010800000000, 0.0000121100000000 ] - [ 0.0000031500000000, -0.0000013500000000, 0.0000119000000000 ] - [ 0.0000037700000000, -0.0000729900000000, 0.0000273100000000 ] - [ 0.0000129600000000, -0.0000679600000000, 0.0000004000000000 ] - [ -0.0067841800000000, -0.0064986700000000, 0.0073487900000000 ] - [ -0.0004070700000000, 0.0000855500000000, -0.0001370300000000 ] - [ 0.0000008700000000, -0.0000019800000000, 0.0000139900000000 ] - [ 0.0000007000000000, -0.0000011500000000, 0.0000131600000000 ] - [ -0.0000007600000000, 0.0000022600000000, 0.0000121400000000 ] - [ -0.0000005100000000, 0.0000001600000000, 0.0000122900000000 ] - [ 0.0000646700000000, -0.0000411300000000, 0.0000211600000000 ] - [ 0.0000320900000000, -0.0000081000000000, -0.0000182600000000 ] - [ 0.0000303800000000, -0.0000684400000000, -0.0000080900000000 ] - [ -0.0000957300000000, 0.0000401200000000, 0.0001281900000000 ] - [ 0.0000014900000000, -0.0000000800000000, -0.0000047700000000 ] - [ 0.0000333900000000, 0.0000196900000000, -0.0000052700000000 ] - [ -0.0000039500000000, -0.0000072400000000, 0.0000230900000000 ] - [ 0.0000011300000000, 0.0000138100000000, 0.0000305600000000 ] - [ -0.0000028000000000, -0.0000575700000000, 0.0001147800000000 ] - [ 0.0000085400000000, -0.0000381200000000, -0.0000065500000000 ] - [ -0.0000133300000000, 0.0000155000000000, -0.0000119000000000 ] - [ -0.0000014900000000, -0.0000293400000000, 0.0000095400000000 ] - [ 0.0000047600000000, -0.0000020000000000, 0.0000131000000000 ] - [ 0.0000224600000000, 0.0000362700000000, 0.0000076200000000 ] - [ -0.0000183700000000, -0.0000182400000000, 0.0000112300000000 ] - [ -0.0000260700000000, -0.0000374300000000, 0.0000043900000000 ] - [ -0.0008820100000000, -0.0004433200000000, 0.0001811400000000 ] - [ -0.0001051500000000, -0.0000897600000000, -0.0002053000000000 ] - [ -0.0695324400000000, 0.0465096200000000, -0.0536902500000000 ] - [ -0.0003809300000000, -0.0006646000000000, 0.0023641500000000 ] - [ -0.0000105900000000, -0.0000092600000000, 0.0000613000000000 ] - [ 0.0000078400000000, 0.0000032900000000, 0.0000622300000000 ] - [ -0.0000053400000000, -0.0000035700000000, 0.0000570200000000 ] - [ 0.0000194500000000, 0.0000109000000000, 0.0000632300000000 ] - [ 0.0001700800000000, 0.0003194000000000, -0.0001275500000000 ] - [ -0.0001335500000000, -0.0001250700000000, 0.0000537100000000 ] - [ 0.0004009400000000, -0.0000057300000000, 0.0000230400000000 ] - [ -0.0000284000000000, -0.0000030500000000, -0.0001583900000000 ] - [ -0.0000534000000000, 0.0000847700000000, 0.0000115800000000 ] - [ 0.0000333300000000, -0.0000240500000000, 0.0002013100000000 ] - [ 0.0001478000000000, -0.0001354200000000, 0.0000647600000000 ] - [ 0.0001761700000000, -0.0000651200000000, 0.0000713400000000 ] - [ 0.1045951400000000, -0.0283295600000000, 0.0588816000000000 ] - [ 0.0003619100000000, -0.0000222400000000, 0.0001810600000000 ] - [ 0.0000000000000000, -0.0000195400000000, 0.0000564200000000 ] - [ 0.0001666700000000, -0.0004034900000000, 0.0003950800000000 ] - [ 0.0001605800000000, -0.0001584300000000, 0.0003641900000000 ] - [ 0.0001527700000000, -0.0001553300000000, 0.0003564700000000 ] - [ 0.0001578200000000, -0.0001560100000000, 0.0003613000000000 ] - [ 0.0001546000000000, -0.0001566600000000, 0.0003578100000000 ] - [ -0.0001426600000000, 0.0001914200000000, 0.0005431200000000 ] - [ -0.0015287600000000, -0.0019277900000000, 0.0005875800000000 ] - [ -0.0028792700000000, -0.0019066300000000, 0.0006817500000000 ] - [ -0.0040394600000000, 0.0046349100000000, 0.0022573800000000 ] - [ -0.0001593500000000, 0.0001595600000000, 0.0003653200000000 ] - [ -0.0001557900000000, 0.0001565500000000, 0.0003591000000000 ] - [ -0.0001608000000000, 0.0001554600000000, 0.0003603200000000 ] - [ -0.0001576600000000, 0.0001566000000000, 0.0003590200000000 ] - [ -0.0001289300000000, 0.0002295600000000, -0.0007007900000000 ] - [ -0.0001320100000000, 0.0004451000000000, -0.0001623600000000 ] - [ 0.0001150300000000, 0.0001377400000000, -0.0002478000000000 ] - [ 0.0001152600000000, 0.0001626500000000, -0.0003523100000000 ] - [ 0.0001926700000000, 0.0001795700000000, -0.0004031800000000 ] - [ 0.0001917500000000, 0.0002100100000000, -0.0003687400000000 ] - [ 0.0001793500000000, 0.0002201500000000, -0.0004094900000000 ] - [ 0.0001794500000000, 0.0002232400000000, -0.0004304500000000 ] - [ -0.0004940100000000, -0.0004384900000000, -0.0005083100000000 ] - [ -0.0001171600000000, -0.0001614400000000, -0.0003669900000000 ] - [ -0.0004955700000000, -0.0002327600000000, -0.0006207100000000 ] - [ -0.0001167100000000, -0.0001367800000000, -0.0003255500000000 ] - [ -0.0001988500000000, -0.0002112700000000, -0.0004020200000000 ] - [ -0.0002148200000000, -0.0002231600000000, -0.0004434900000000 ] - [ -0.0001981100000000, -0.0001787700000000, -0.0003728600000000 ] - [ -0.0002144700000000, -0.0002195400000000, -0.0004196900000000 ] - [ 0.0001212300000000, -0.0001467400000000, 0.0002744900000000 ] - [ 0.0001503900000000, -0.0001390000000000, 0.0003902100000000 ] - [ 0.0000847400000000, -0.0000140200000000, 0.0003371700000000 ] - [ 0.0001980000000000, -0.0002216000000000, 0.0004042000000000 ] - [ 0.0001991600000000, -0.0002222100000000, 0.0004064800000000 ] - [ 0.0000845400000000, -0.0001402100000000, 0.0002711200000000 ] - [ 0.0001497000000000, -0.0000118400000000, 0.0002226500000000 ] - [ 0.0001214700000000, -0.0001463300000000, 0.0003622400000000 ] - [ -0.0001925400000000, 0.0001427200000000, 0.0004330400000000 ] - [ -0.0001677900000000, 0.0001546400000000, 0.0003763600000000 ] - [ -0.0002051500000000, 0.0001293800000000, 0.0003435500000000 ] - [ -0.0002189100000000, 0.0002005300000000, 0.0004483400000000 ] - [ -0.0001929300000000, 0.0001425200000000, 0.0003644600000000 ] - [ -0.0001677400000000, 0.0001279800000000, 0.0003253700000000 ] - [ -0.0002063400000000, 0.0001552700000000, 0.0004412700000000 ] - [ -0.0002184900000000, 0.0002009500000000, 0.0004272500000000 ] - [ 0.0002073200000000, 0.0002065800000000, -0.0004121000000000 ] - [ 0.0001990300000000, 0.0002008900000000, -0.0004020900000000 ] - [ 0.0002049200000000, 0.0001992200000000, -0.0004041200000000 ] - [ 0.0001920200000000, 0.0001946300000000, -0.0003960600000000 ] - [ 0.0013255900000000, 0.0005892300000000, -0.0007331500000000 ] - [ 0.0003109100000000, 0.0000263600000000, -0.0002654700000000 ] - [ 0.0086418400000000, 0.0008622900000000, 0.0001602500000000 ] - [ -0.0002495200000000, -0.0000077500000000, -0.0000778800000000 ] - [ -0.0002124200000000, -0.0002061800000000, -0.0004146500000000 ] - [ -0.0001979100000000, -0.0001996300000000, -0.0003991900000000 ] - [ -0.0002077800000000, -0.0002005600000000, -0.0004077500000000 ] - [ -0.0001970200000000, -0.0001957600000000, -0.0004011500000000 ] - [ -0.0051575800000000, -0.0005860200000000, 0.0017760600000000 ] - [ -0.0064770800000000, -0.0008290500000000, -0.0086823100000000 ] - [ -0.0001434400000000, -0.0000267100000000, -0.0002723400000000 ] - [ 0.0002462900000000, 0.0000087500000000, -0.0000872300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0118011900000000, 0.0122345900000000, 0.0178704400000000 ] - [ -0.0001662700000000, -0.0000102200000000, -0.0001222400000000 ] - [ -0.0002193800000000, -0.0007950400000000, -0.0001109500000000 ] - [ -0.0000123200000000, -0.0000294000000000, 0.0002710200000000 ] - [ 0.0000039700000000, -0.0000013700000000, -0.0000115600000000 ] - [ -0.0000047500000000, 0.0000008700000000, -0.0000142200000000 ] - [ 0.0000013900000000, -0.0000001800000000, -0.0000124800000000 ] - [ -0.0000019600000000, 0.0000000900000000, -0.0000117300000000 ] - [ 0.0000102200000000, 0.0001662700000000, -0.0001222400000000 ] - [ 0.0000294000000000, 0.0000123200000000, 0.0002710200000000 ] - [ -0.0122345900000000, -0.0118011900000000, 0.0178704400000000 ] - [ 0.0007950400000000, 0.0002193800000000, -0.0001109500000000 ] - [ -0.0000008700000000, 0.0000047500000000, -0.0000142200000000 ] - [ -0.0000000900000000, 0.0000019600000000, -0.0000117300000000 ] - [ 0.0000013700000000, -0.0000039700000000, -0.0000115600000000 ] - [ 0.0000001800000000, -0.0000013900000000, -0.0000124800000000 ] - [ -0.0000331700000000, -0.0000012800000000, 0.0000225400000000 ] - [ -0.0000430200000000, -0.0000025500000000, 0.0000053000000000 ] - [ -0.0000247500000000, 0.0000669900000000, 0.0000578600000000 ] - [ -0.0000103700000000, 0.0000151600000000, 0.0001011800000000 ] - [ 0.0000502800000000, 0.0000264000000000, -0.0000024200000000 ] - [ -0.0000324900000000, -0.0000224200000000, -0.0000064400000000 ] - [ -0.0000167800000000, 0.0000019200000000, -0.0000115200000000 ] - [ -0.0000130000000000, -0.0000152500000000, -0.0000281000000000 ] - [ -0.0000669900000000, 0.0000247500000000, 0.0000578600000000 ] - [ 0.0000012800000000, 0.0000331700000000, 0.0000225400000000 ] - [ -0.0000151600000000, 0.0000103700000000, 0.0001011800000000 ] - [ 0.0000025500000000, 0.0000430200000000, 0.0000053000000000 ] - [ -0.0000019200000000, 0.0000167800000000, -0.0000115200000000 ] - [ -0.0000264000000000, -0.0000502800000000, -0.0000024200000000 ] - [ 0.0000152500000000, 0.0000130000000000, -0.0000281000000000 ] - [ 0.0000224200000000, 0.0000324900000000, -0.0000064400000000 ] - [ -0.0001376900000000, 0.0008129400000000, 0.0005134000000000 ] - [ -0.0001239100000000, 0.0001239100000000, 0.0004600100000000 ] - [ 0.0480705300000000, -0.0480705300000000, 0.0711843900000000 ] - [ -0.0008129400000000, 0.0001376900000000, 0.0005134000000000 ] - [ 0.0000106600000000, 0.0000155600000000, -0.0000653300000000 ] - [ -0.0000078100000000, 0.0000078100000000, -0.0000603500000000 ] - [ 0.0000052500000000, -0.0000052500000000, -0.0000547300000000 ] - [ -0.0000155600000000, -0.0000106600000000, -0.0000653300000000 ] - [ 0.0002077200000000, -0.0002077200000000, 0.0005012500000000 ] - [ -0.0001188300000000, 0.0003762600000000, 0.0000016900000000 ] - [ -0.0003762600000000, 0.0001188300000000, 0.0000016900000000 ] - [ 0.0000598400000000, -0.0000598400000000, 0.0001948300000000 ] - [ 0.0000100300000000, -0.0000100300000000, 0.0000860100000000 ] - [ -0.0000081400000000, -0.0000238300000000, -0.0001559700000000 ] - [ 0.0000238300000000, 0.0000081400000000, -0.0001559700000000 ] - [ -0.0002295900000000, 0.0002295900000000, -0.0000737400000000 ] - [ -0.0563125200000000, 0.0563125200000000, -0.1139849100000000 ] - [ 0.0003796300000000, -0.0004996200000000, 0.0008267300000000 ] - [ 0.0004996200000000, -0.0003796300000000, 0.0008267300000000 ] - [ 0.0001667500000000, -0.0001667500000000, 0.0003856700000000 ] - [ 0.0001983700000000, -0.0001983700000000, 0.0003940700000000 ] - [ 0.0002059200000000, -0.0002016400000000, 0.0004023000000000 ] - [ 0.0002016400000000, -0.0002059200000000, 0.0004023000000000 ] - [ 0.0002058600000000, -0.0002058600000000, 0.0004071200000000 ] - [ -0.0000180500000000, 0.0000180500000000, 0.0000926000000000 ] - [ 0.0000241200000000, -0.0001292900000000, -0.0013380400000000 ] - [ 0.0001292900000000, -0.0000241200000000, -0.0013380400000000 ] - [ 0.0016831800000000, -0.0016831800000000, -0.0079861500000000 ] - [ -0.0001977900000000, 0.0001977900000000, 0.0003946400000000 ] - [ -0.0002043000000000, 0.0002022400000000, 0.0004006100000000 ] - [ -0.0002022400000000, 0.0002043000000000, 0.0004006100000000 ] - [ -0.0002034700000000, 0.0002034700000000, 0.0004046100000000 ] - [ 0.0004076400000000, -0.0000588200000000, 0.0000085600000000 ] - [ -0.0001463300000000, 0.0000541700000000, 0.0000093700000000 ] - [ 0.0002141200000000, 0.0002415900000000, -0.0004915000000000 ] - [ 0.0003177500000000, 0.0001967600000000, -0.0004896300000000 ] - [ 0.0001931300000000, 0.0001891800000000, -0.0003895900000000 ] - [ 0.0001601800000000, 0.0001595500000000, -0.0003902300000000 ] - [ 0.0001314200000000, 0.0001431000000000, -0.0003194800000000 ] - [ 0.0001525100000000, 0.0001200300000000, -0.0003211300000000 ] - [ 0.0000588200000000, -0.0004076400000000, 0.0000085600000000 ] - [ -0.0002415900000000, -0.0002141200000000, -0.0004915000000000 ] - [ -0.0000541700000000, 0.0001463300000000, 0.0000093700000000 ] - [ -0.0001967600000000, -0.0003177500000000, -0.0004896300000000 ] - [ -0.0001891800000000, -0.0001931300000000, -0.0003895900000000 ] - [ -0.0001431000000000, -0.0001314200000000, -0.0003194800000000 ] - [ -0.0001595500000000, -0.0001601800000000, -0.0003902300000000 ] - [ -0.0001200300000000, -0.0001525100000000, -0.0003211300000000 ] - [ 0.0002019800000000, -0.0002019800000000, 0.0004714200000000 ] - [ 0.0003406000000000, -0.0002935800000000, 0.0004636400000000 ] - [ 0.0002935800000000, -0.0003406000000000, 0.0004636400000000 ] - [ 0.0001570500000000, -0.0001570500000000, 0.0003244400000000 ] - [ 0.0001612100000000, -0.0001612100000000, 0.0003243600000000 ] - [ 0.0002276000000000, -0.0001735600000000, 0.0004613600000000 ] - [ 0.0001735600000000, -0.0002276000000000, 0.0004613600000000 ] - [ 0.0002904100000000, -0.0002904100000000, 0.0004727200000000 ] - [ -0.0001991600000000, 0.0001991600000000, 0.0002998700000000 ] - [ -0.0002386900000000, 0.0001213900000000, 0.0004397100000000 ] - [ -0.0001213900000000, 0.0002386900000000, 0.0004397100000000 ] - [ -0.0001363000000000, 0.0001363000000000, 0.0002785700000000 ] - [ -0.0001313000000000, 0.0001313000000000, 0.0002994200000000 ] - [ -0.0001873700000000, 0.0002202600000000, 0.0004395000000000 ] - [ -0.0002202600000000, 0.0001873700000000, 0.0004395000000000 ] - [ -0.0001175800000000, 0.0001175800000000, 0.0002786000000000 ] - [ 0.0001503800000000, 0.0001473700000000, -0.0003414300000000 ] - [ 0.0001609300000000, 0.0001547700000000, -0.0003615000000000 ] - [ 0.0001579800000000, 0.0001626300000000, -0.0003608100000000 ] - [ 0.0001657000000000, 0.0001619300000000, -0.0003613800000000 ] - [ -0.0001737900000000, 0.0023625800000000, 0.0013145900000000 ] - [ 0.0002980700000000, 0.0002909600000000, -0.0005157100000000 ] - [ 0.0007012100000000, -0.0080064200000000, 0.0060441300000000 ] - [ 0.0004820500000000, 0.0004708700000000, -0.0009679000000000 ] - [ -0.0001473700000000, -0.0001503800000000, -0.0003414300000000 ] - [ -0.0001626300000000, -0.0001579800000000, -0.0003608100000000 ] - [ -0.0001547700000000, -0.0001609300000000, -0.0003615000000000 ] - [ -0.0001619300000000, -0.0001657000000000, -0.0003613800000000 ] - [ -0.0023625800000000, 0.0001737900000000, 0.0013145900000000 ] - [ 0.0080064200000000, -0.0007012100000000, 0.0060441300000000 ] - [ -0.0002909600000000, -0.0002980700000000, -0.0005157100000000 ] - [ -0.0004708700000000, -0.0004820500000000, -0.0009679000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0121939000000000, -0.0126463600000000, -0.0181124200000000 ] - [ 0.0001663000000000, 0.0000104800000000, 0.0001267800000000 ] - [ 0.0002176000000000, 0.0007981800000000, 0.0001104400000000 ] - [ 0.0000122300000000, 0.0000265000000000, -0.0002720500000000 ] - [ -0.0000036800000000, 0.0000019100000000, 0.0000112600000000 ] - [ 0.0000041200000000, -0.0000013000000000, 0.0000143700000000 ] - [ -0.0000010400000000, -0.0000001900000000, 0.0000118600000000 ] - [ 0.0000016100000000, 0.0000004200000000, 0.0000116100000000 ] - [ -0.0000104800000000, -0.0001663000000000, 0.0001267800000000 ] - [ -0.0000265000000000, -0.0000122300000000, -0.0002720500000000 ] - [ 0.0126463600000000, 0.0121939000000000, -0.0181124200000000 ] - [ -0.0007981800000000, -0.0002176000000000, 0.0001104400000000 ] - [ 0.0000013000000000, -0.0000041200000000, 0.0000143700000000 ] - [ -0.0000004200000000, -0.0000016100000000, 0.0000116100000000 ] - [ -0.0000019100000000, 0.0000036800000000, 0.0000112600000000 ] - [ 0.0000001900000000, 0.0000010400000000, 0.0000118600000000 ] - [ 0.0000324700000000, 0.0000016300000000, -0.0000213700000000 ] - [ 0.0000437300000000, 0.0000019500000000, -0.0000053100000000 ] - [ 0.0000250800000000, -0.0000639600000000, -0.0000536900000000 ] - [ 0.0000101700000000, -0.0000156600000000, -0.0001009300000000 ] - [ -0.0000504600000000, -0.0000258500000000, 0.0000022500000000 ] - [ 0.0000327800000000, 0.0000241000000000, 0.0000060500000000 ] - [ 0.0000168200000000, -0.0000026300000000, 0.0000111600000000 ] - [ 0.0000131900000000, 0.0000133200000000, 0.0000280000000000 ] - [ 0.0000639600000000, -0.0000250800000000, -0.0000536900000000 ] - [ -0.0000016300000000, -0.0000324700000000, -0.0000213700000000 ] - [ 0.0000156600000000, -0.0000101700000000, -0.0001009300000000 ] - [ -0.0000019500000000, -0.0000437300000000, -0.0000053100000000 ] - [ 0.0000026300000000, -0.0000168200000000, 0.0000111600000000 ] - [ 0.0000258500000000, 0.0000504600000000, 0.0000022500000000 ] - [ -0.0000133200000000, -0.0000131900000000, 0.0000280000000000 ] - [ -0.0000241000000000, -0.0000327800000000, 0.0000060500000000 ] - [ 0.0001245300000000, -0.0008449100000000, -0.0004844800000000 ] - [ 0.0001228000000000, -0.0001228000000000, -0.0004566000000000 ] - [ -0.0494607000000000, 0.0494607000000000, -0.0720817700000000 ] - [ 0.0008449100000000, -0.0001245300000000, -0.0004844800000000 ] - [ -0.0000107700000000, -0.0000150800000000, 0.0000628400000000 ] - [ 0.0000080800000000, -0.0000080800000000, 0.0000586300000000 ] - [ -0.0000047500000000, 0.0000047500000000, 0.0000532900000000 ] - [ 0.0000150800000000, 0.0000107700000000, 0.0000628400000000 ] - [ -0.0002044800000000, 0.0002044800000000, -0.0004924900000000 ] - [ 0.0001178200000000, -0.0003680900000000, 0.0000011400000000 ] - [ 0.0003680900000000, -0.0001178200000000, 0.0000011400000000 ] - [ -0.0000592100000000, 0.0000592100000000, -0.0001950500000000 ] - [ -0.0000105200000000, 0.0000105200000000, -0.0000895100000000 ] - [ 0.0000083500000000, 0.0000231100000000, 0.0001552600000000 ] - [ -0.0000231100000000, -0.0000083500000000, 0.0001552600000000 ] - [ 0.0002296000000000, -0.0002296000000000, 0.0000728900000000 ] - [ 0.0581965800000000, -0.0581965800000000, 0.1160161800000000 ] - [ -0.0000255100000000, 0.0001468100000000, -0.0000781400000000 ] - [ -0.0001468100000000, 0.0000255100000000, -0.0000781400000000 ] - [ 0.0001925700000000, -0.0001925700000000, 0.0003701400000000 ] - [ 0.0001611600000000, -0.0001611600000000, 0.0003607400000000 ] - [ 0.0001541000000000, -0.0001579600000000, 0.0003525800000000 ] - [ 0.0001579600000000, -0.0001541000000000, 0.0003525800000000 ] - [ 0.0001536900000000, -0.0001536900000000, 0.0003473400000000 ] - [ -0.0003412800000000, 0.0003412800000000, 0.0006615300000000 ] - [ -0.0003816900000000, 0.0004747600000000, 0.0021006400000000 ] - [ -0.0004747600000000, 0.0003816900000000, 0.0021006400000000 ] - [ -0.0020661400000000, 0.0020661400000000, 0.0088730500000000 ] - [ -0.0001617900000000, 0.0001617900000000, 0.0003597800000000 ] - [ -0.0001559600000000, 0.0001571500000000, 0.0003540400000000 ] - [ -0.0001571500000000, 0.0001559600000000, 0.0003540400000000 ] - [ -0.0001563000000000, 0.0001563000000000, 0.0003505200000000 ] - [ -0.0000370400000000, 0.0004126900000000, -0.0007557800000000 ] - [ 0.0004939100000000, 0.0003029800000000, -0.0007543900000000 ] - [ 0.0001474100000000, 0.0001215000000000, -0.0002682100000000 ] - [ 0.0000421500000000, 0.0001622500000000, -0.0002656800000000 ] - [ 0.0001641700000000, 0.0001692900000000, -0.0003635200000000 ] - [ 0.0001993400000000, 0.0001978000000000, -0.0003637800000000 ] - [ 0.0002274300000000, 0.0002153300000000, -0.0004347300000000 ] - [ 0.0002055800000000, 0.0002400900000000, -0.0004346700000000 ] - [ -0.0004126900000000, 0.0000370400000000, -0.0007557800000000 ] - [ -0.0001215000000000, -0.0001474100000000, -0.0002682100000000 ] - [ -0.0003029800000000, -0.0004939100000000, -0.0007543900000000 ] - [ -0.0001622500000000, -0.0000421500000000, -0.0002656800000000 ] - [ -0.0001692900000000, -0.0001641700000000, -0.0003635200000000 ] - [ -0.0002153300000000, -0.0002274300000000, -0.0004347300000000 ] - [ -0.0001978000000000, -0.0001993400000000, -0.0003637800000000 ] - [ -0.0002400900000000, -0.0002055800000000, -0.0004346700000000 ] - [ 0.0001588400000000, -0.0001588400000000, 0.0002874700000000 ] - [ 0.0000221900000000, -0.0000677300000000, 0.0002935100000000 ] - [ 0.0000677300000000, -0.0000221900000000, 0.0002935100000000 ] - [ 0.0002024000000000, -0.0002024000000000, 0.0004298900000000 ] - [ 0.0001984400000000, -0.0001984400000000, 0.0004303800000000 ] - [ 0.0001319300000000, -0.0001854600000000, 0.0002928500000000 ] - [ 0.0001854600000000, -0.0001319300000000, 0.0002928500000000 ] - [ 0.0000702500000000, -0.0000702500000000, 0.0002859900000000 ] - [ -0.0001612100000000, 0.0001612100000000, 0.0004531000000000 ] - [ -0.0001225200000000, 0.0002372900000000, 0.0003166200000000 ] - [ -0.0002372900000000, 0.0001225200000000, 0.0003166200000000 ] - [ -0.0002234700000000, 0.0002234700000000, 0.0004775400000000 ] - [ -0.0002285600000000, 0.0002285600000000, 0.0004549800000000 ] - [ -0.0001722900000000, 0.0001384100000000, 0.0003160400000000 ] - [ -0.0001384100000000, 0.0001722900000000, 0.0003160400000000 ] - [ -0.0002427400000000, 0.0002427400000000, 0.0004772400000000 ] - [ 0.0002083400000000, 0.0002111600000000, -0.0004123100000000 ] - [ 0.0001980300000000, 0.0002031900000000, -0.0003920600000000 ] - [ 0.0002006200000000, 0.0001959500000000, -0.0003932000000000 ] - [ 0.0001925000000000, 0.0001971400000000, -0.0003924600000000 ] - [ 0.0005381700000000, -0.0019926900000000, -0.0020833000000000 ] - [ 0.0000619900000000, 0.0000729000000000, -0.0002419700000000 ] - [ -0.0003735800000000, 0.0084811100000000, -0.0068652600000000 ] - [ -0.0001253400000000, -0.0001174000000000, 0.0002177900000000 ] - [ -0.0002111600000000, -0.0002083400000000, -0.0004123100000000 ] - [ -0.0001959500000000, -0.0002006200000000, -0.0003932000000000 ] - [ -0.0002031900000000, -0.0001980300000000, -0.0003920600000000 ] - [ -0.0001971400000000, -0.0001925000000000, -0.0003924600000000 ] - [ 0.0019926900000000, -0.0005381700000000, -0.0020833000000000 ] - [ -0.0084811100000000, 0.0003735800000000, -0.0068652600000000 ] - [ -0.0000729000000000, -0.0000619900000000, -0.0002419700000000 ] - [ 0.0001174000000000, 0.0001253400000000, 0.0002177900000000 ]